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 2x54_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 5.982 126.343 120.400 -0.064 0.000 2.299 4 K HA 0.373 4.693 4.320 -0.000 0.000 0.268 4 K C -0.835 175.484 176.600 -0.468 0.000 1.075 4 K CA -0.386 55.773 56.287 -0.214 0.000 0.936 4 K CB 0.931 33.386 32.500 -0.076 0.000 1.228 4 K HN 0.589 nan 8.250 nan 0.000 0.454 5 N N 1.910 120.308 118.700 -0.503 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 -0.685 0.000 1.119 5 N CA -0.217 52.510 53.050 -0.538 0.000 0.983 5 N CB 0.697 38.621 38.487 -0.939 0.000 1.139 5 N HN 0.346 nan 8.380 nan 0.000 0.465 6 F N -0.859 119.159 119.950 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 -0.026 0.000 0.884 6 F CA -0.244 57.800 58.000 0.072 0.000 1.123 6 F CB 0.137 39.149 39.000 0.020 0.000 1.098 6 F HN 0.256 nan 8.300 nan 0.000 0.803 7 T N 2.894 117.407 114.554 -0.067 0.000 4.508 7 T HA 0.274 4.624 4.350 -0.000 0.000 0.232 7 T C -0.956 173.212 174.700 -0.887 0.000 1.027 7 T CA 0.601 62.461 62.100 -0.400 0.000 0.999 7 T CB -1.541 67.084 68.868 -0.405 0.000 1.402 7 T HN -0.090 nan 8.240 nan 0.000 1.003 8 F N -0.400 119.404 119.950 -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 -1.903 55.906 58.000 -0.319 0.000 0.952 8 F CB 1.353 40.057 39.000 -0.494 0.000 1.326 8 F HN 0.130 nan 8.300 nan 0.000 0.456 9 F N 0.701 120.819 119.950 0.280 0.000 2.459 9 F HA 0.334 4.861 4.527 -0.000 0.000 0.346 9 F C 0.572 176.580 175.800 0.345 0.000 1.128 9 F CA -0.161 57.984 58.000 0.242 0.000 1.268 9 F CB 0.861 39.956 39.000 0.159 0.000 1.161 9 F HN 0.226 nan 8.300 nan 0.000 0.583 10 S N 4.248 120.217 115.700 0.449 0.000 2.461 10 S HA 0.202 4.672 4.470 -0.000 0.000 0.322 10 S C -1.747 172.936 174.600 0.137 0.000 1.063 10 S CA -1.112 57.231 58.200 0.239 0.000 1.120 10 S CB 1.324 64.610 63.200 0.142 0.000 0.968 10 S HN 0.386 nan 8.310 nan 0.000 0.467 11 P HA -0.063 nan 4.420 nan 0.000 0.215 11 P C 0.669 177.975 177.300 0.011 0.000 1.157 11 P CA 1.083 64.212 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 -1.348 117.346 118.700 -0.010 0.000 2.268 12 N HA 0.061 4.801 4.740 -0.000 0.000 0.204 12 N C -0.215 175.287 175.510 -0.013 0.000 1.124 12 N CA 0.267 53.306 53.050 -0.018 0.000 0.838 12 N CB -0.074 38.394 38.487 -0.033 0.000 0.994 12 N HN -0.077 nan 8.380 nan 0.000 0.489 13 S N -0.684 115.019 115.700 0.005 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 1.379 59.592 58.200 0.022 0.000 0.976 13 S CB -1.834 61.380 63.200 0.023 0.000 0.922 13 S HN 0.724 nan 8.310 nan 0.000 0.503 14 T N -4.144 110.390 114.554 -0.033 0.000 3.074 14 T HA 0.267 4.617 4.350 -0.000 0.000 0.258 14 T C 1.068 175.687 174.700 -0.135 0.000 0.891 14 T CA 0.316 62.382 62.100 -0.056 0.000 0.867 14 T CB 0.091 68.925 68.868 -0.057 0.000 1.261 14 T HN 0.139 nan 8.240 nan 0.000 0.537 15 E N 1.739 121.792 120.200 -0.246 0.000 2.033 15 E HA 0.060 4.410 4.350 -0.000 0.000 0.199 15 E C -0.388 175.714 176.600 -0.829 0.000 1.011 15 E CA 1.457 57.482 56.400 -0.625 0.000 0.815 15 E CB -0.221 28.995 29.700 -0.805 0.000 0.755 15 E HN 0.642 nan 8.360 nan 0.000 0.451 16 F N 0.541 120.511 119.950 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 -2.697 55.318 58.000 0.025 0.000 1.209 16 F CB 0.846 39.864 39.000 0.029 0.000 1.440 16 F HN -0.176 nan 8.300 nan 0.000 0.526 17 P HA 0.192 nan 4.420 nan 0.000 0.287 17 P C -0.552 176.953 177.300 0.342 0.000 1.281 17 P CA -0.328 62.904 63.100 0.220 0.000 0.781 17 P CB 2.031 33.815 31.700 0.139 0.000 0.903 18 V N 4.156 124.243 119.914 0.288 0.000 2.364 18 V HA 0.644 4.764 4.120 -0.000 0.000 0.272 18 V C 0.475 176.607 176.094 0.065 0.000 1.036 18 V CA -0.116 62.321 62.300 0.229 0.000 0.880 18 V CB 0.565 32.493 31.823 0.176 0.000 0.991 18 V HN 0.718 nan 8.190 nan 0.000 0.460 19 G N 4.101 112.893 108.800 -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 1.056 175.915 174.900 -0.069 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 0.145 115.833 115.700 -0.020 0.000 2.382 20 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 20 S C 1.961 176.547 174.600 -0.024 0.000 1.027 20 S CA 1.583 59.784 58.200 0.001 0.000 0.991 20 S CB -0.389 62.835 63.200 0.039 0.000 0.823 20 S HN 0.732 nan 8.310 nan 0.000 0.469 21 N N 2.818 121.493 118.700 -0.042 0.000 2.250 21 N HA -0.090 4.650 4.740 -0.000 0.000 0.181 21 N C 1.162 176.592 175.510 -0.135 0.000 1.017 21 N CA 1.547 54.571 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 0.630 119.172 118.700 -0.263 0.000 2.142 22 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 22 N C 0.892 176.139 175.510 -0.439 0.000 1.023 22 N CA 1.354 54.103 53.050 -0.501 0.000 0.852 22 N CB -0.104 37.791 38.487 -0.987 0.000 0.998 22 N HN 0.171 nan 8.380 nan 0.000 0.424 23 D N -0.190 119.982 120.400 -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 -0.563 0.000 0.972 23 D CA 0.709 54.384 54.000 -0.541 0.000 0.835 23 D CB -0.539 40.009 40.800 -0.420 0.000 0.966 23 D HN 0.294 nan 8.370 nan 0.000 0.476 24 G N 0.682 109.360 108.800 -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 0.734 45.824 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 1.008 57.245 56.287 -0.085 0.000 0.935 25 K CB -0.290 32.169 32.500 -0.069 0.000 0.715 25 K HN 0.291 nan 8.250 nan 0.000 0.439 26 L N 0.383 121.479 121.223 -0.211 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 -0.130 0.000 1.073 26 L CA 1.804 56.509 54.840 -0.225 0.000 0.748 26 L CB -0.615 41.221 42.059 -0.371 0.000 0.891 26 L HN 0.113 nan 8.230 nan 0.000 0.431 27 Y N -0.634 119.630 120.300 -0.060 0.000 2.224 27 Y HA -0.182 4.368 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 1.478 59.544 58.100 -0.056 0.000 1.182 27 Y CB -0.898 37.535 38.460 -0.044 0.000 0.983 27 Y HN 0.224 nan 8.280 nan 0.000 0.524 28 M N -1.125 118.510 119.600 0.057 0.000 2.086 28 M HA -0.259 4.221 4.480 -0.000 0.000 0.261 28 M C 2.127 178.409 176.300 -0.029 0.000 1.067 28 M CA 1.831 57.113 55.300 -0.029 0.000 1.116 28 M CB -0.405 32.120 32.600 -0.124 0.000 1.348 28 M HN 0.242 nan 8.290 nan 0.000 0.407 29 M N -0.244 119.340 119.600 -0.026 0.000 2.229 29 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 29 M C 1.960 178.255 176.300 -0.008 0.000 1.063 29 M CA 1.348 56.635 55.300 -0.021 0.000 1.114 29 M CB -0.353 32.233 32.600 -0.023 0.000 1.387 29 M HN 0.247 nan 8.290 nan 0.000 0.420 30 L N -1.182 120.046 121.223 0.009 0.000 2.027 30 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 30 L C 2.630 179.502 176.870 0.004 0.000 1.074 30 L CA 1.428 56.277 54.840 0.014 0.000 0.745 30 L CB -0.800 41.287 42.059 0.047 0.000 0.898 30 L HN 0.263 nan 8.230 nan 0.000 0.433 31 T N -1.076 113.480 114.554 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 -0.207 68.650 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 -0.180 3.780 3.960 -0.000 0.000 0.283 32 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.283 32 G C -0.198 174.685 174.900 -0.029 0.000 1.117 32 G CA 0.363 45.450 45.100 -0.021 0.000 1.051 32 G HN 0.804 nan 8.290 nan 0.000 0.510 33 M N -0.926 118.646 119.600 -0.046 0.000 2.644 33 M HA 0.871 5.351 4.480 -0.000 0.000 0.304 33 M C -0.352 175.886 176.300 -0.103 0.000 1.215 33 M CA -1.031 54.233 55.300 -0.060 0.000 0.871 33 M CB 2.026 34.589 32.600 -0.061 0.000 1.740 33 M HN 0.139 nan 8.290 nan 0.000 0.464 34 D N 0.411 120.758 120.400 -0.088 0.000 2.616 34 D HA 0.260 4.900 4.640 -0.000 0.000 0.260 34 D C -0.127 176.084 176.300 -0.149 0.000 1.158 34 D CA -0.422 53.514 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 -1.047 119.277 120.300 0.040 0.000 2.529 35 Y HA 0.202 4.752 4.550 -0.000 0.000 0.290 35 Y C 1.944 177.878 175.900 0.057 0.000 1.177 35 Y CA 0.131 58.260 58.100 0.049 0.000 1.305 35 Y CB 0.081 38.567 38.460 0.043 0.000 1.047 35 Y HN 0.074 nan 8.280 nan 0.000 0.522 36 R N -1.357 119.235 120.500 0.153 0.000 2.308 36 R HA 0.124 4.464 4.340 -0.000 0.000 0.202 36 R C 0.637 176.991 176.300 0.091 0.000 0.898 36 R CA 0.342 56.514 56.100 0.120 0.000 1.046 36 R CB 0.538 30.896 30.300 0.098 0.000 1.026 36 R HN -0.000 nan 8.270 nan 0.000 0.512 37 T N 0.552 115.144 114.554 0.064 0.000 2.930 37 T HA 0.536 4.885 4.350 -0.000 0.000 0.290 37 T C -0.804 173.917 174.700 0.036 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 0.078 120.664 120.570 0.026 0.000 3.206 38 I HA 0.746 4.916 4.170 -0.000 0.000 0.313 38 I C -1.227 174.865 176.117 -0.042 0.000 1.103 38 I CA -1.392 59.905 61.300 -0.005 0.000 0.985 38 I CB 1.871 39.874 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 -0.804 175.396 176.300 -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 -1.242 174.902 176.300 -0.261 0.000 0.969 40 R CA -0.707 55.252 56.100 -0.235 0.000 0.887 40 R CB 1.754 31.941 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 -1.614 174.558 176.600 -0.712 0.000 0.958 41 K CA -0.445 55.480 56.287 -0.602 0.000 0.806 41 K CB 1.414 33.366 32.500 -0.913 0.000 1.194 41 K HN 0.458 nan 8.250 nan 0.000 0.434 42 D N 4.959 125.076 120.400 -0.471 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 -0.055 53.783 54.000 -0.270 0.000 0.896 42 D CB 0.355 41.108 40.800 -0.078 0.000 1.028 42 D HN 0.623 nan 8.370 nan 0.000 0.509 43 W N 1.844 123.153 121.300 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 0.105 57.457 57.345 0.011 0.000 1.271 43 W CB 0.091 29.556 29.460 0.009 0.000 1.126 43 W HN 0.211 nan 8.180 nan 0.000 0.535 44 S N -0.943 114.884 115.700 0.211 0.000 2.594 44 S HA 0.453 4.923 4.470 -0.000 0.000 0.296 44 S C -0.486 174.164 174.600 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 3.606 119.335 115.700 0.049 0.000 2.575 45 S HA 0.233 4.703 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 -0.544 57.671 58.200 0.025 0.000 1.074 45 S CB -0.501 62.705 63.200 0.009 0.000 0.829 45 S HN 0.612 nan 8.310 nan 0.000 0.497 46 P HA 0.212 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 -0.196 62.860 63.100 -0.073 0.000 0.776 46 P CB 0.361 31.936 31.700 -0.208 0.000 0.881 47 L N 3.593 124.759 121.223 -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 42.589 42.059 -0.041 0.000 1.175 47 L HN 0.290 nan 8.230 nan 0.000 0.431 48 N N 2.083 120.734 118.700 -0.081 0.000 2.501 48 N HA 0.306 5.046 4.740 -0.000 0.000 0.245 48 N C -1.036 174.444 175.510 -0.051 0.000 0.974 48 N CA -0.319 52.684 53.050 -0.079 0.000 0.941 48 N CB 1.868 40.309 38.487 -0.076 0.000 1.122 48 N HN 0.506 nan 8.380 nan 0.000 0.507 49 T N 1.029 115.557 114.554 -0.045 0.000 2.815 49 T HA 0.593 4.943 4.350 -0.000 0.000 0.289 49 T C 0.711 175.396 174.700 -0.025 0.000 1.000 49 T CA -0.299 61.784 62.100 -0.029 0.000 0.958 49 T CB 1.569 70.423 68.868 -0.022 0.000 0.944 49 T HN 0.710 nan 8.240 nan 0.000 0.442 50 A N 3.331 126.139 122.820 -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 0.649 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 -0.050 118.636 118.700 -0.023 0.000 2.308 52 N HA 0.344 5.084 4.740 -0.000 0.000 0.283 52 N C -1.548 173.929 175.510 -0.055 0.000 1.105 52 N CA -0.364 52.671 53.050 -0.024 0.000 0.840 52 N CB 3.502 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 1.648 121.517 119.914 -0.076 0.000 2.407 53 V HA 0.282 4.402 4.120 -0.000 0.000 0.291 53 V C -0.660 175.304 176.094 -0.217 0.000 1.018 53 V CA -0.429 61.762 62.300 -0.181 0.000 0.842 53 V CB 1.501 33.170 31.823 -0.257 0.000 0.996 53 V HN 0.649 nan 8.190 nan 0.000 0.426 54 Q N 5.542 125.221 119.800 -0.202 0.000 2.314 54 Q HA 0.373 4.713 4.340 -0.000 0.000 0.259 54 Q C -1.671 174.225 176.000 -0.172 0.000 0.951 54 Q CA -0.648 55.090 55.803 -0.109 0.000 0.909 54 Q CB 1.126 29.845 28.738 -0.032 0.000 1.236 54 Q HN 0.814 nan 8.270 nan 0.000 0.444 55 Y N 3.419 123.758 120.300 0.066 0.000 2.627 55 Y HA 0.025 4.575 4.550 -0.000 0.000 0.347 55 Y C 1.773 177.710 175.900 0.061 0.000 1.099 55 Y CA 0.002 58.144 58.100 0.071 0.000 1.408 55 Y CB 0.595 39.111 38.460 0.094 0.000 1.247 55 Y HN 0.763 nan 8.280 nan 0.000 0.506 56 T N -1.167 113.472 114.554 0.141 0.000 2.607 56 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 56 T C 0.654 175.438 174.700 0.139 0.000 1.049 56 T CA 1.723 63.889 62.100 0.111 0.000 1.162 56 T CB -0.146 68.768 68.868 0.076 0.000 0.863 56 T HN 0.421 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 -2.135 173.539 175.510 0.272 0.000 1.216 57 N CA -0.329 52.855 53.050 0.223 0.000 0.844 57 N CB 1.544 40.168 38.487 0.229 0.000 1.462 57 N HN 0.277 nan 8.380 nan 0.000 0.555 58 T N 1.273 115.940 114.554 0.188 0.000 2.937 58 T HA 0.438 4.788 4.350 -0.000 0.000 0.297 58 T C -0.695 173.971 174.700 -0.056 0.000 0.991 58 T CA -0.435 61.682 62.100 0.030 0.000 0.990 58 T CB 1.011 69.874 68.868 -0.009 0.000 0.991 58 T HN 0.245 nan 8.240 nan 0.000 0.440 59 S N 3.120 118.798 115.700 -0.037 0.000 2.508 59 S HA 0.680 5.149 4.470 -0.000 0.000 0.284 59 S C -0.211 174.139 174.600 -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 63.838 63.200 0.349 0.000 1.004 59 S HN 0.542 nan 8.310 nan 0.000 0.493 60 I N 2.946 123.017 120.570 -0.831 0.000 2.533 60 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 60 I C -1.021 174.524 176.117 -0.953 0.000 1.056 60 I CA -0.578 60.158 61.300 -0.940 0.000 1.057 60 I CB 1.833 39.152 38.000 -1.135 0.000 1.240 60 I HN 0.487 nan 8.210 nan 0.000 0.423 61 I N 5.713 126.030 120.570 -0.423 0.000 2.388 61 I HA 0.511 4.681 4.170 -0.000 0.000 0.281 61 I C 0.103 176.167 176.117 -0.088 0.000 1.046 61 I CA -0.266 60.927 61.300 -0.179 0.000 1.187 61 I CB 1.144 39.119 38.000 -0.042 0.000 1.351 61 I HN 0.569 nan 8.210 nan 0.000 0.472 62 A N 4.250 127.087 122.820 0.028 0.000 2.287 62 A HA 0.681 5.001 4.320 -0.000 0.000 0.317 62 A C 0.952 178.631 177.584 0.158 0.000 1.220 62 A CA -0.073 52.045 52.037 0.135 0.000 0.835 62 A CB 0.804 19.968 19.000 0.274 0.000 1.180 62 A HN 1.053 nan 8.150 nan 0.000 0.500 63 G N 1.422 110.270 108.800 0.080 0.000 2.249 63 G HA2 0.145 4.105 3.960 -0.000 0.000 0.273 63 G HA3 0.145 4.105 3.960 -0.000 0.000 0.273 63 G C 1.524 176.440 174.900 0.027 0.000 1.036 63 G CA 1.088 46.206 45.100 0.031 0.000 0.824 63 G HN 2.775 nan 8.290 nan 0.000 0.504 64 G N -1.714 107.104 108.800 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 0.834 46.002 45.100 0.113 0.000 0.676 64 G HN 1.070 nan 8.290 nan 0.000 0.528 65 R N -0.379 120.236 120.500 0.193 0.000 2.265 65 R HA 0.433 4.773 4.340 -0.000 0.000 0.328 65 R C -0.579 175.873 176.300 0.253 0.000 0.969 65 R CA -1.060 55.185 56.100 0.242 0.000 0.832 65 R CB 0.849 31.289 30.300 0.233 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 0.385 4.935 4.550 -0.000 0.000 0.331 66 Y C -0.762 175.201 175.900 0.104 0.000 1.083 66 Y CA -0.706 57.375 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 2.332 121.854 119.950 -0.713 0.000 2.654 67 F HA 0.642 5.169 4.527 -0.000 0.000 0.308 67 F C -1.619 173.802 175.800 -0.631 0.000 1.108 67 F CA -1.258 56.411 58.000 -0.552 0.000 0.957 67 F CB 1.344 40.188 39.000 -0.261 0.000 1.309 67 F HN 0.377 nan 8.300 nan 0.000 0.446 68 E N 2.877 122.952 120.200 -0.208 0.000 2.212 68 E HA 0.553 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 -0.143 0.000 0.779 68 E CB 2.860 32.513 29.700 -0.078 0.000 1.172 68 E HN 0.634 nan 8.360 nan 0.000 0.409 69 L N 4.081 125.315 121.223 0.019 0.000 2.272 69 L HA 0.375 4.715 4.340 -0.000 0.000 0.284 69 L C -0.620 176.311 176.870 0.100 0.000 1.045 69 L CA -0.423 54.456 54.840 0.066 0.000 0.842 69 L CB 0.082 42.158 42.059 0.028 0.000 1.224 69 L HN 0.346 nan 8.230 nan 0.000 0.430 70 L N 4.312 125.588 121.223 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 -0.545 54.346 54.840 0.085 0.000 0.867 70 L CB 0.566 42.660 42.059 0.058 0.000 1.244 70 L HN 0.638 nan 8.230 nan 0.000 0.433 71 N N 0.948 119.710 118.700 0.103 0.000 2.735 71 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 71 N C -0.151 175.417 175.510 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 -0.675 176.040 176.600 0.191 0.000 1.055 72 E CA -0.210 56.282 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 3.300 117.927 114.554 0.121 0.000 2.845 73 T HA 0.413 4.763 4.350 -0.000 0.000 0.288 73 T C -0.734 174.031 174.700 0.109 0.000 0.980 73 T CA -0.699 61.456 62.100 0.092 0.000 1.071 73 T CB 1.395 70.290 68.868 0.045 0.000 0.941 73 T HN 0.318 nan 8.240 nan 0.000 0.487 74 V N 2.571 122.553 119.914 0.112 0.000 2.483 74 V HA 0.725 4.845 4.120 -0.000 0.000 0.297 74 V C 0.019 176.151 176.094 0.063 0.000 1.027 74 V CA -0.936 61.432 62.300 0.113 0.000 0.855 74 V CB 0.991 32.925 31.823 0.186 0.000 0.995 74 V HN 1.178 nan 8.190 nan 0.000 0.424 75 A N 7.191 130.041 122.820 0.050 0.000 2.483 75 A HA 0.652 4.971 4.320 -0.000 0.000 0.238 75 A C -0.448 177.153 177.584 0.029 0.000 1.070 75 A CA 0.111 52.166 52.037 0.031 0.000 0.770 75 A CB 0.095 19.112 19.000 0.029 0.000 1.008 75 A HN 0.906 nan 8.150 nan 0.000 0.497 76 L N 0.927 122.159 121.223 0.015 0.000 2.301 76 L HA 0.542 4.882 4.340 -0.000 0.000 0.264 76 L C 0.336 177.213 176.870 0.011 0.000 1.016 76 L CA -0.793 54.054 54.840 0.010 0.000 0.821 76 L CB 1.733 43.788 42.059 -0.008 0.000 1.346 76 L HN 0.758 nan 8.230 nan 0.000 0.429 77 K N 0.319 120.727 120.400 0.013 0.000 2.183 77 K HA 0.448 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 -0.489 55.806 56.287 0.014 0.000 0.888 77 K CB 1.385 33.900 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 -0.311 174.590 174.900 0.001 0.000 1.288 78 G CA -0.061 45.039 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 0.329 176.629 176.300 0.001 0.000 1.149 79 D CA 1.575 55.573 54.000 -0.003 0.000 0.682 79 D CB -1.028 39.772 40.800 -0.000 0.000 1.068 79 D HN 0.359 nan 8.370 nan 0.000 0.429 80 S N -0.867 114.833 115.700 0.000 0.000 2.632 80 S HA 0.534 5.004 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 66.279 63.200 0.026 0.000 1.116 80 S HN 0.006 nan 8.310 nan 0.000 0.486 81 V N 3.422 123.339 119.914 0.004 0.000 2.322 81 V HA 0.250 4.370 4.120 -0.000 0.000 0.258 81 V C -0.078 175.975 176.094 -0.069 0.000 1.074 81 V CA -0.622 61.637 62.300 -0.069 0.000 0.909 81 V CB -0.262 31.532 31.823 -0.049 0.000 1.090 81 V HN 0.679 nan 8.190 nan 0.000 0.486 82 N N 4.071 122.700 118.700 -0.118 0.000 2.422 82 N HA 0.275 5.015 4.740 -0.000 0.000 0.264 82 N C -0.959 174.439 175.510 -0.187 0.000 1.063 82 N CA -0.165 52.854 53.050 -0.051 0.000 0.959 82 N CB 1.297 39.767 38.487 -0.028 0.000 1.087 82 N HN 0.534 nan 8.380 nan 0.000 0.483 83 Y N 2.692 122.968 120.300 -0.040 0.000 2.504 83 Y HA 0.267 4.817 4.550 -0.000 0.000 0.339 83 Y C 0.536 176.306 175.900 -0.215 0.000 0.974 83 Y CA -0.866 57.154 58.100 -0.134 0.000 1.232 83 Y CB 0.535 38.976 38.460 -0.032 0.000 1.108 83 Y HN 0.269 nan 8.280 nan 0.000 0.509 84 I N 4.048 124.440 120.570 -0.296 0.000 2.452 84 I HA 0.103 4.273 4.170 -0.000 0.000 0.287 84 I C -0.014 175.747 176.117 -0.593 0.000 1.079 84 I CA -0.285 60.787 61.300 -0.381 0.000 1.387 84 I CB -0.473 37.224 38.000 -0.505 0.000 1.404 84 I HN 0.572 nan 8.210 nan 0.000 0.522 85 H N 3.622 122.657 119.070 -0.057 0.000 2.529 85 H HA 0.688 5.244 4.556 -0.000 0.000 0.348 85 H C -0.081 175.422 175.328 0.292 0.000 1.152 85 H CA -0.635 55.481 56.048 0.114 0.000 1.202 85 H CB 1.838 31.652 29.762 0.087 0.000 1.562 85 H HN 0.753 nan 8.280 nan 0.000 0.515 86 A N 2.974 126.085 122.820 0.485 0.000 2.253 86 A HA 0.323 4.643 4.320 -0.000 0.000 0.316 86 A C -0.607 177.080 177.584 0.171 0.000 1.327 86 A CA -0.893 51.335 52.037 0.318 0.000 0.917 86 A CB -0.058 19.160 19.000 0.363 0.000 1.162 86 A HN 0.729 nan 8.150 nan 0.000 0.535 87 N N 2.798 121.533 118.700 0.058 0.000 2.444 87 N HA 0.429 5.169 4.740 -0.000 0.000 0.262 87 N C -1.064 174.411 175.510 -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 -0.317 175.786 176.117 -0.023 0.000 0.999 88 I CA -0.578 60.692 61.300 -0.050 0.000 1.163 88 I CB 1.351 39.343 38.000 -0.013 0.000 1.316 88 I HN 0.249 nan 8.210 nan 0.000 0.454 89 D N 6.318 126.698 120.400 -0.035 0.000 2.440 89 D HA 0.341 4.981 4.640 -0.000 0.000 0.252 89 D C 0.606 176.895 176.300 -0.019 0.000 1.180 89 D CA -0.407 53.580 54.000 -0.022 0.000 0.894 89 D CB 1.386 42.172 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 -0.092 4.248 4.340 -0.000 0.000 0.212 90 L C 2.413 179.282 176.870 -0.002 0.000 1.103 90 L CA 1.540 56.379 54.840 -0.001 0.000 0.769 90 L CB -0.595 41.469 42.059 0.008 0.000 0.908 90 L HN 0.510 nan 8.230 nan 0.000 0.438 91 T N -3.812 110.739 114.554 -0.006 0.000 2.867 91 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 91 T C 1.279 175.975 174.700 -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 68.669 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 55.880 55.803 -0.013 0.000 0.953 92 Q CB 0.278 29.004 28.738 -0.020 0.000 1.613 92 Q HN 0.436 nan 8.270 nan 0.000 0.572 93 T N 0.412 114.963 114.554 -0.005 0.000 2.803 93 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 93 T C 1.551 176.250 174.700 -0.001 0.000 1.052 93 T CA 1.572 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 1.279 124.096 122.820 -0.004 0.000 1.854 94 A HA 0.081 4.401 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 0.893 52.928 52.037 -0.004 0.000 0.611 94 A CB 0.004 19.002 19.000 -0.003 0.000 0.832 94 A HN 0.557 nan 8.150 nan 0.000 0.442 95 N N -0.708 117.981 118.700 -0.019 0.000 2.648 95 N HA 0.255 4.995 4.740 -0.000 0.000 0.261 95 N C -2.575 172.903 175.510 -0.053 0.000 1.138 95 N CA -0.870 52.160 53.050 -0.035 0.000 0.804 95 N CB 1.768 40.236 38.487 -0.032 0.000 1.237 95 N HN 0.061 nan 8.380 nan 0.000 0.532 96 P HA -0.021 nan 4.420 nan 0.000 0.217 96 P C 0.491 177.711 177.300 -0.133 0.000 1.151 96 P CA 0.736 63.791 63.100 -0.075 0.000 0.828 96 P CB 0.558 32.225 31.700 -0.056 0.000 0.788 97 V N 0.835 120.619 119.914 -0.216 0.000 2.465 97 V HA 0.387 4.507 4.120 -0.000 0.000 0.279 97 V C 0.365 176.317 176.094 -0.236 0.000 1.045 97 V CA -0.223 61.861 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 0.150 nan 8.190 nan 0.000 0.467 98 S N 5.276 120.869 115.700 -0.177 0.000 2.549 98 S HA 0.809 5.279 4.470 -0.000 0.000 0.280 98 S C -1.126 173.461 174.600 -0.022 0.000 1.109 98 S CA -0.890 57.264 58.200 -0.077 0.000 0.905 98 S CB 1.624 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 2.241 123.488 121.223 0.039 0.000 2.334 99 L HA 0.834 5.174 4.340 -0.000 0.000 0.272 99 L C -0.164 176.779 176.870 0.121 0.000 1.020 99 L CA -0.593 54.321 54.840 0.124 0.000 0.812 99 L CB 2.083 44.248 42.059 0.176 0.000 1.264 99 L HN 1.030 nan 8.230 nan 0.000 0.439 100 S N 0.713 116.507 115.700 0.156 0.000 2.566 100 S HA 0.732 5.202 4.470 -0.000 0.000 0.273 100 S C -0.864 173.832 174.600 0.159 0.000 1.157 100 S CA -0.825 57.454 58.200 0.132 0.000 0.938 100 S CB 1.772 65.031 63.200 0.098 0.000 1.087 100 S HN 0.724 nan 8.310 nan 0.000 0.474 101 A N 2.668 125.560 122.820 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 -0.440 51.664 52.037 0.112 0.000 0.894 101 A CB 0.129 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 0.701 121.027 120.200 0.210 0.000 2.299 102 E HA 0.395 4.744 4.350 -0.000 0.000 0.260 102 E C 0.992 177.722 176.600 0.218 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 0.159 0.000 1.252 102 E HN 0.712 nan 8.360 nan 0.000 0.418 103 T N -1.490 113.144 114.554 0.133 0.000 2.777 103 T HA 0.056 4.406 4.350 -0.000 0.000 0.266 103 T C 0.757 175.527 174.700 0.117 0.000 1.040 103 T CA 0.716 62.891 62.100 0.124 0.000 1.141 103 T CB 0.061 68.960 68.868 0.051 0.000 0.868 103 T HN 0.405 nan 8.240 nan 0.000 0.444 104 A N 0.746 123.524 122.820 -0.070 0.000 2.532 104 A HA 0.638 4.958 4.320 -0.000 0.000 0.290 104 A C -0.690 176.572 177.584 -0.536 0.000 1.143 104 A CA -0.879 50.857 52.037 -0.502 0.000 0.728 104 A CB 0.882 19.708 19.000 -0.289 0.000 1.317 104 A HN 0.153 nan 8.150 nan 0.000 0.414 105 N N 1.743 119.952 118.700 -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 0.071 52.989 53.050 -0.220 0.000 0.992 105 N CB -0.250 38.123 38.487 -0.190 0.000 1.355 105 N HN 0.476 nan 8.380 nan 0.000 0.495 106 N N 1.431 120.189 118.700 0.096 0.000 2.575 106 N HA 0.018 4.758 4.740 -0.000 0.000 0.275 106 N C -0.588 174.897 175.510 -0.041 0.000 1.202 106 N CA -0.018 52.971 53.050 -0.102 0.000 0.945 106 N CB 0.216 38.536 38.487 -0.278 0.000 1.247 106 N HN 0.232 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 1.443 176.082 174.600 0.065 0.000 1.259 107 S CA -0.529 57.754 58.200 0.138 0.000 1.061 107 S CB 0.549 63.844 63.200 0.158 0.000 0.910 107 S HN 0.551 nan 8.310 nan 0.000 0.491 108 N N 2.708 121.440 118.700 0.053 0.000 2.387 108 N HA 0.144 4.884 4.740 -0.000 0.000 0.176 108 N C 1.058 176.591 175.510 0.039 0.000 1.022 108 N CA 0.640 53.706 53.050 0.026 0.000 0.883 108 N CB -0.603 37.883 38.487 -0.001 0.000 1.019 108 N HN 0.758 nan 8.380 nan 0.000 0.435 109 G N -0.197 108.648 108.800 0.074 0.000 2.212 109 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.255 109 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.255 109 G C -0.429 174.465 174.900 -0.010 0.000 1.062 109 G CA 0.193 45.358 45.100 0.107 0.000 0.815 109 G HN 0.352 nan 8.290 nan 0.000 0.497 110 V N 0.970 120.842 119.914 -0.069 0.000 2.529 110 V HA 0.150 4.270 4.120 -0.000 0.000 0.292 110 V C 0.917 176.717 176.094 -0.489 0.000 1.028 110 V CA -0.014 62.174 62.300 -0.186 0.000 1.074 110 V CB 1.492 33.256 31.823 -0.099 0.000 0.958 110 V HN 0.422 nan 8.190 nan 0.000 0.481 111 D N 5.060 125.081 120.400 -0.631 0.000 2.455 111 D HA 0.081 4.721 4.640 -0.000 0.000 0.234 111 D C 1.228 177.258 176.300 -0.449 0.000 1.224 111 D CA -0.128 53.278 54.000 -0.990 0.000 0.999 111 D CB 0.491 40.958 40.800 -0.556 0.000 1.072 111 D HN 0.612 nan 8.370 nan 0.000 0.514 112 I N 0.376 120.759 120.570 -0.312 0.000 2.439 112 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 112 I C 1.551 177.677 176.117 0.015 0.000 1.139 112 I CA 0.402 61.666 61.300 -0.060 0.000 1.438 112 I CB -0.160 37.856 38.000 0.028 0.000 1.085 112 I HN 0.019 nan 8.210 nan 0.000 0.427 113 N N 1.814 120.571 118.700 0.095 0.000 2.216 113 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 113 N C 1.427 176.967 175.510 0.050 0.000 1.017 113 N CA 1.328 54.442 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 0.571 nan 8.380 nan 0.000 0.428 114 N N -0.093 118.624 118.700 0.030 0.000 2.436 114 N HA 0.042 4.781 4.740 -0.000 0.000 0.178 114 N C 1.160 176.665 175.510 -0.009 0.000 1.026 114 N CA 0.493 53.552 53.050 0.015 0.000 0.880 114 N CB 0.547 39.048 38.487 0.022 0.000 1.061 114 N HN 0.108 nan 8.380 nan 0.000 0.434 115 G N -0.092 108.683 108.800 -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 -0.194 44.880 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 0.863 5.333 4.470 -0.000 0.000 0.285 116 S C 0.422 174.994 174.600 -0.046 0.000 1.137 116 S CA 0.442 58.622 58.200 -0.033 0.000 1.012 116 S CB 1.171 64.358 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 0.027 3.987 3.960 -0.000 0.000 0.685 117 G HA3 0.027 3.987 3.960 -0.000 0.000 0.685 117 G C -1.583 173.299 174.900 -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 0.359 176.448 176.094 -0.008 0.000 1.023 118 V CA -0.635 61.655 62.300 -0.017 0.000 0.857 118 V CB 1.284 33.096 31.823 -0.018 0.000 0.985 118 V HN 0.998 nan 8.190 nan 0.000 0.443 119 L N 6.430 127.661 121.223 0.014 0.000 2.290 119 L HA 0.490 4.830 4.340 -0.000 0.000 0.284 119 L C -0.070 176.842 176.870 0.071 0.000 1.078 119 L CA 0.346 55.215 54.840 0.049 0.000 0.815 119 L CB 0.502 42.621 42.059 0.099 0.000 1.162 119 L HN 0.570 nan 8.230 nan 0.000 0.435 120 K N 4.491 124.939 120.400 0.080 0.000 2.292 120 K HA 0.731 5.051 4.320 -0.000 0.000 0.257 120 K C -1.691 175.030 176.600 0.203 0.000 0.940 120 K CA -0.790 55.565 56.287 0.112 0.000 0.811 120 K CB 2.553 35.057 32.500 0.007 0.000 1.120 120 K HN 0.437 nan 8.250 nan 0.000 0.428 121 V N 3.472 123.574 119.914 0.313 0.000 2.697 121 V HA 0.154 4.274 4.120 -0.000 0.000 0.300 121 V C -1.094 175.178 176.094 0.297 0.000 1.115 121 V CA -0.831 61.650 62.300 0.302 0.000 0.912 121 V CB 1.393 33.350 31.823 0.223 0.000 1.024 121 V HN 1.053 nan 8.190 nan 0.000 0.431 122 C N 7.005 126.373 119.300 0.112 0.000 2.593 122 C HA 0.559 5.019 4.460 -0.000 0.000 0.409 122 C C 1.222 176.213 174.990 0.002 0.000 1.304 122 C CA 0.417 59.286 59.018 -0.248 0.000 2.007 122 C CB -0.349 27.162 27.740 -0.380 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 0.088 175.854 175.800 -0.056 0.000 1.026 123 F CA -0.298 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 0.859 120.922 120.400 -0.561 0.000 2.819 124 D HA 0.521 5.160 4.640 -0.000 0.000 0.232 124 D C -1.214 174.882 176.300 -0.339 0.000 1.160 124 D CA -0.312 53.496 54.000 -0.320 0.000 0.858 124 D CB 2.760 43.431 40.800 -0.215 0.000 1.610 124 D HN 0.129 nan 8.370 nan 0.000 0.481 125 I N 2.341 122.757 120.570 -0.257 0.000 2.390 125 I HA 0.287 4.457 4.170 -0.000 0.000 0.283 125 I C -0.467 175.492 176.117 -0.263 0.000 1.016 125 I CA -0.838 60.240 61.300 -0.369 0.000 1.151 125 I CB 1.789 39.541 38.000 -0.413 0.000 1.293 125 I HN -0.017 nan 8.210 nan 0.000 0.458 126 V N 5.184 124.950 119.914 -0.247 0.000 2.333 126 V HA 0.295 4.415 4.120 -0.000 0.000 0.274 126 V C 0.290 176.293 176.094 -0.152 0.000 1.028 126 V CA -0.373 61.831 62.300 -0.160 0.000 0.851 126 V CB 1.315 33.069 31.823 -0.115 0.000 1.000 126 V HN 0.687 nan 8.190 nan 0.000 0.456 127 T N 4.177 118.657 114.554 -0.123 0.000 2.743 127 T HA 0.513 4.863 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 0.971 69.788 68.868 -0.084 0.000 0.912 127 T HN 0.864 nan 8.240 nan 0.000 0.483 128 T N -0.088 114.436 114.554 -0.050 0.000 2.940 128 T HA 0.802 5.152 4.350 -0.000 0.000 0.288 128 T C 0.356 175.041 174.700 -0.025 0.000 1.045 128 T CA -0.864 61.215 62.100 -0.036 0.000 1.018 128 T CB 1.696 70.545 68.868 -0.031 0.000 1.151 128 T HN 0.556 nan 8.240 nan 0.000 0.529 129 S N -0.344 115.343 115.700 -0.021 0.000 2.786 129 S HA 0.690 5.160 4.470 -0.000 0.000 0.302 129 S C 1.610 176.204 174.600 -0.011 0.000 1.080 129 S CA -0.294 57.898 58.200 -0.015 0.000 0.925 129 S CB 0.521 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 0.152 108.947 108.800 -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 46.377 45.100 -0.006 0.000 0.793 130 G HN 0.890 nan 8.290 nan 0.000 0.537 131 T N -2.315 112.233 114.554 -0.009 0.000 2.904 131 T HA 0.477 4.827 4.350 -0.000 0.000 0.243 131 T C 1.372 176.064 174.700 -0.013 0.000 1.024 131 T CA 1.109 63.203 62.100 -0.010 0.000 1.158 131 T CB 0.208 69.070 68.868 -0.010 0.000 0.867 131 T HN 0.397 nan 8.240 nan 0.000 0.429 132 G N 0.687 109.477 108.800 -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 -1.411 173.473 174.900 -0.028 0.000 1.168 132 G CA -0.450 44.636 45.100 -0.022 0.000 0.801 132 G HN 0.341 nan 8.290 nan 0.000 0.605 133 V N 1.214 121.107 119.914 -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 1.053 32.843 31.823 -0.055 0.000 0.986 133 V HN 1.013 nan 8.190 nan 0.000 0.467 134 T N 0.186 114.716 114.554 -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 -0.048 0.000 2.556 135 S HA 0.644 5.114 4.470 -0.000 0.000 0.271 135 S C -1.301 173.260 174.600 -0.065 0.000 1.135 135 S CA -0.819 57.351 58.200 -0.050 0.000 0.858 135 S CB 2.094 65.267 63.200 -0.045 0.000 1.114 135 S HN 0.264 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 -1.090 173.575 174.700 -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 0.717 nan 8.240 nan 0.000 0.439 137 K N 4.171 124.527 120.400 -0.074 0.000 2.502 137 K HA 0.508 4.828 4.320 -0.000 0.000 0.254 137 K C -2.927 173.638 176.600 -0.057 0.000 0.947 137 K CA -2.229 54.022 56.287 -0.060 0.000 0.834 137 K CB 1.513 33.973 32.500 -0.066 0.000 1.112 137 K HN 0.236 nan 8.250 nan 0.000 0.427 138 P HA 0.165 nan 4.420 nan 0.000 0.277 138 P C -0.140 177.157 177.300 -0.005 0.000 1.240 138 P CA -0.638 62.460 63.100 -0.003 0.000 0.798 138 P CB 0.604 32.320 31.700 0.026 0.000 0.979 139 I N 1.729 122.304 120.570 0.009 0.000 2.692 139 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 139 I C 1.038 177.169 176.117 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 7.325 127.250 119.914 0.019 0.000 2.763 140 V HA -0.056 4.064 4.120 -0.000 0.000 0.306 140 V C 0.480 176.580 176.094 0.011 0.000 1.059 140 V CA 0.026 62.332 62.300 0.011 0.000 1.138 140 V CB 0.730 32.559 31.823 0.011 0.000 0.940 140 V HN 0.722 nan 8.190 nan 0.000 0.489 141 Q N 4.212 124.011 119.800 -0.002 0.000 2.509 141 Q HA 0.280 4.620 4.340 -0.000 0.000 0.230 141 Q C -0.258 175.737 176.000 -0.008 0.000 1.089 141 Q CA -0.275 55.523 55.803 -0.008 0.000 0.901 141 Q CB 0.872 29.595 28.738 -0.025 0.000 1.208 141 Q HN 0.789 nan 8.270 nan 0.000 0.529 142 T N 1.551 116.105 114.554 -0.001 0.000 2.817 142 T HA 0.100 4.450 4.350 -0.000 0.000 0.295 142 T C 0.292 174.987 174.700 -0.008 0.000 0.958 142 T CA 0.107 62.207 62.100 -0.001 0.000 1.157 142 T CB 0.397 69.269 68.868 0.007 0.000 0.898 142 T HN 0.266 nan 8.240 nan 0.000 0.536 143 S N 3.415 119.109 115.700 -0.010 0.000 2.475 143 S HA 0.233 4.703 4.470 -0.000 0.000 0.249 143 S C 0.433 175.027 174.600 -0.009 0.000 1.298 143 S CA -0.813 57.379 58.200 -0.013 0.000 1.125 143 S CB 0.348 63.539 63.200 -0.015 0.000 1.054 143 S HN 0.696 nan 8.310 nan 0.000 0.484 144 T N 4.452 119.001 114.554 -0.008 0.000 2.751 144 T HA 0.366 4.716 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 0.091 62.189 62.100 -0.005 0.000 1.136 144 T CB -0.196 68.671 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 2.042 44.096 42.059 -0.008 0.000 1.352 145 L HN 0.404 nan 8.230 nan 0.000 0.421 146 D N -0.446 119.952 120.400 -0.004 0.000 2.320 146 D HA 0.048 4.688 4.640 -0.000 0.000 0.228 146 D C 0.105 176.402 176.300 -0.005 0.000 0.978 146 D CA 0.820 54.819 54.000 -0.003 0.000 0.905 146 D CB 0.833 41.632 40.800 -0.002 0.000 1.051 146 D HN 0.304 nan 8.370 nan 0.000 0.471 147 S N -0.554 115.142 115.700 -0.006 0.000 2.547 147 S HA 0.625 5.095 4.470 -0.000 0.000 0.281 147 S C -1.041 173.553 174.600 -0.009 0.000 1.118 147 S CA -0.696 57.500 58.200 -0.008 0.000 0.947 147 S CB 0.739 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 3.157 123.721 120.570 -0.011 0.000 2.433 148 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 148 I C -0.320 175.789 176.117 -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 0.508 nan 8.210 nan 0.000 0.438 149 S N 5.222 120.914 115.700 -0.013 0.000 2.328 149 S HA 0.339 4.809 4.470 -0.000 0.000 0.204 149 S C -0.403 174.188 174.600 -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 64.121 63.200 -0.013 0.000 1.077 149 S HN 0.366 nan 8.310 nan 0.000 0.479 150 V N 2.771 122.676 119.914 -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 1.844 33.659 31.823 -0.014 0.000 1.039 150 V HN 0.655 nan 8.190 nan 0.000 0.452 151 N N 2.039 120.731 118.700 -0.014 0.000 2.322 151 N HA 0.138 4.878 4.740 -0.000 0.000 0.186 151 N C -0.487 175.014 175.510 -0.014 0.000 1.037 151 N CA 0.636 53.678 53.050 -0.014 0.000 0.869 151 N CB 0.346 38.826 38.487 -0.013 0.000 1.036 151 N HN 0.719 nan 8.380 nan 0.000 0.439 152 D N -0.500 119.892 120.400 -0.013 0.000 2.490 152 D HA 0.504 5.144 4.640 -0.000 0.000 0.232 152 D C -0.826 175.466 176.300 -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 43.533 40.800 -0.011 0.000 1.431 152 D HN -0.099 nan 8.370 nan 0.000 0.483 153 M N 0.530 120.122 119.600 -0.012 0.000 2.421 153 M HA 0.469 4.949 4.480 -0.000 0.000 0.287 153 M C -1.840 174.453 176.300 -0.010 0.000 1.183 153 M CA -0.241 55.052 55.300 -0.011 0.000 0.916 153 M CB 2.363 34.956 32.600 -0.012 0.000 1.701 153 M HN 0.324 nan 8.290 nan 0.000 0.470 154 T N 3.290 117.838 114.554 -0.010 0.000 2.890 154 T HA 0.575 4.925 4.350 -0.000 0.000 0.295 154 T C -1.115 173.580 174.700 -0.009 0.000 0.993 154 T CA -0.512 61.583 62.100 -0.009 0.000 0.979 154 T CB 1.432 70.295 68.868 -0.009 0.000 0.967 154 T HN 0.427 nan 8.240 nan 0.000 0.441 155 V N 3.283 123.192 119.914 -0.008 0.000 2.435 155 V HA 0.389 4.509 4.120 -0.000 0.000 0.290 155 V C 1.207 177.297 176.094 -0.007 0.000 1.030 155 V CA -0.499 61.797 62.300 -0.008 0.000 0.881 155 V CB 1.717 33.536 31.823 -0.007 0.000 0.983 155 V HN 1.055 nan 8.190 nan 0.000 0.445 156 S N 2.300 117.995 115.700 -0.008 0.000 2.503 156 S HA 0.213 4.683 4.470 -0.000 0.000 0.215 156 S C 1.063 175.659 174.600 -0.006 0.000 1.003 156 S CA 0.404 58.600 58.200 -0.007 0.000 0.910 156 S CB 0.541 63.736 63.200 -0.009 0.000 0.790 156 S HN 0.861 nan 8.310 nan 0.000 0.514 157 G N 0.807 109.604 108.800 -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 -0.512 174.387 174.900 -0.002 0.000 2.030 157 G CA -0.176 44.922 45.100 -0.004 0.000 0.731 157 G HN 0.427 nan 8.290 nan 0.000 0.795 158 S N -1.027 114.672 115.700 -0.002 0.000 2.570 158 S HA 0.559 5.029 4.470 -0.000 0.000 0.270 158 S C -1.341 173.258 174.600 -0.001 0.000 1.149 158 S CA -0.417 57.782 58.200 -0.001 0.000 0.837 158 S CB 1.797 64.998 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 -0.737 175.379 176.117 -0.001 0.000 0.992 159 I CA -0.538 60.761 61.300 -0.003 0.000 1.154 159 I CB 1.459 39.456 38.000 -0.005 0.000 1.315 159 I HN 0.511 nan 8.210 nan 0.000 0.448 160 D N 6.573 126.973 120.400 -0.001 0.000 2.313 160 D HA 0.388 5.028 4.640 -0.000 0.000 0.239 160 D C -0.534 175.765 176.300 -0.002 0.000 1.142 160 D CA -0.214 53.787 54.000 0.001 0.000 0.847 160 D CB 1.061 41.863 40.800 0.003 0.000 1.082 160 D HN 0.307 nan 8.370 nan 0.000 0.480 161 V N 2.014 121.926 119.914 -0.003 0.000 2.769 161 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 161 V C -2.421 173.669 176.094 -0.007 0.000 1.058 161 V CA -2.312 59.984 62.300 -0.007 0.000 0.952 161 V CB 1.301 33.118 31.823 -0.011 0.000 1.019 161 V HN 0.408 nan 8.190 nan 0.000 0.445 162 P HA 0.291 nan 4.420 nan 0.000 0.265 162 P C -0.626 176.666 177.300 -0.013 0.000 1.222 162 P CA 0.096 63.190 63.100 -0.010 0.000 0.767 162 P CB 0.640 32.330 31.700 -0.016 0.000 0.801 163 V N 5.083 124.999 119.914 0.003 0.000 2.394 163 V HA 0.325 4.445 4.120 -0.000 0.000 0.282 163 V C 0.115 176.232 176.094 0.039 0.000 1.031 163 V CA -0.335 61.974 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 2.411 122.247 119.800 0.060 0.000 2.340 164 Q HA 0.662 5.002 4.340 -0.000 0.000 0.268 164 Q C -0.243 175.967 176.000 0.349 0.000 1.031 164 Q CA -0.396 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 -0.313 114.424 114.554 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 0.205 0.000 0.997 165 T CB 1.204 70.133 68.868 0.102 0.000 0.992 165 T HN 0.395 nan 8.240 nan 0.000 0.454 166 L N 1.512 122.602 121.223 -0.220 0.000 2.482 166 L HA 0.668 5.008 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 2.640 44.056 42.059 -1.072 0.000 1.324 166 L HN 0.919 nan 8.230 nan 0.000 0.406 167 T N 3.906 118.379 114.554 -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 -0.032 0.000 2.370 168 V HA 0.281 4.401 4.120 -0.000 0.000 0.279 168 V C 0.301 176.420 176.094 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 3.977 124.208 120.200 0.051 0.000 1.856 169 E HA 0.275 4.625 4.350 -0.000 0.000 0.263 169 E C 1.221 177.869 176.600 0.079 0.000 1.137 169 E CA -0.007 56.431 56.400 0.063 0.000 1.007 169 E CB 1.087 30.816 29.700 0.049 0.000 1.117 169 E HN 0.772 nan 8.360 nan 0.000 0.438 170 A N 2.479 125.351 122.820 0.088 0.000 1.958 170 A HA -0.017 4.303 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 1.585 53.679 52.037 0.096 0.000 0.642 170 A CB -0.394 18.672 19.000 0.111 0.000 0.816 170 A HN 0.718 nan 8.150 nan 0.000 0.453 171 G N -3.159 105.682 108.800 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 -0.046 174.854 174.900 -0.001 0.000 1.295 171 G CA 0.156 45.282 45.100 0.043 0.000 0.922 171 G HN 1.015 nan 8.290 nan 0.000 0.582 172 N N -1.491 117.188 118.700 -0.034 0.000 2.857 172 N HA -0.056 4.684 4.740 -0.000 0.000 0.242 172 N C 1.616 177.067 175.510 -0.098 0.000 0.983 172 N CA 3.381 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 -1.761 107.013 108.800 -0.044 0.000 2.147 173 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.128 173 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.128 173 G C -0.578 174.332 174.900 0.018 0.000 1.026 173 G CA -0.113 44.975 45.100 -0.020 0.000 0.693 173 G HN 0.379 nan 8.290 nan 0.000 0.499 174 L N 0.752 122.000 121.223 0.042 0.000 2.317 174 L HA 0.862 5.202 4.340 -0.000 0.000 0.281 174 L C -0.121 176.830 176.870 0.136 0.000 1.024 174 L CA -0.761 54.146 54.840 0.111 0.000 0.810 174 L CB 1.867 44.010 42.059 0.140 0.000 1.240 174 L HN 0.260 nan 8.230 nan 0.000 0.427 175 Q N 4.343 124.257 119.800 0.191 0.000 2.337 175 Q HA 0.616 4.956 4.340 -0.000 0.000 0.270 175 Q C -2.001 174.121 176.000 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 3.166 124.461 121.223 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 54.159 54.840 0.023 0.000 0.831 176 L CB 1.958 43.993 42.059 -0.039 0.000 1.232 176 L HN 0.487 nan 8.230 nan 0.000 0.413 177 Q N 4.417 124.266 119.800 0.082 0.000 2.465 177 Q HA 0.415 4.755 4.340 -0.000 0.000 0.237 177 Q C -1.209 174.812 176.000 0.035 0.000 1.051 177 Q CA -0.669 55.201 55.803 0.111 0.000 0.874 177 Q CB 1.220 30.149 28.738 0.318 0.000 1.207 177 Q HN 0.518 nan 8.270 nan 0.000 0.508 178 L N 2.357 123.578 121.223 -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 0.071 54.951 54.840 0.065 0.000 0.805 178 L CB 1.662 43.746 42.059 0.041 0.000 1.174 178 L HN 0.351 nan 8.230 nan 0.000 0.434 179 T N 2.512 117.175 114.554 0.182 0.000 3.068 179 T HA 0.223 4.573 4.350 -0.000 0.000 0.364 179 T C -0.315 174.452 174.700 0.112 0.000 1.161 179 T CA -0.682 61.515 62.100 0.161 0.000 1.155 179 T CB 0.441 69.359 68.868 0.083 0.000 1.060 179 T HN 0.379 nan 8.240 nan 0.000 0.513 180 K N 3.267 123.750 120.400 0.137 0.000 2.258 180 K HA 0.344 4.664 4.320 -0.000 0.000 0.284 180 K C -0.489 176.067 176.600 -0.074 0.000 1.051 180 K CA -0.434 55.795 56.287 -0.096 0.000 0.923 180 K CB 0.489 32.711 32.500 -0.463 0.000 1.046 180 K HN 0.361 nan 8.250 nan 0.000 0.474 181 K N 3.346 123.701 120.400 -0.075 0.000 2.397 181 K HA 0.122 4.442 4.320 -0.000 0.000 0.253 181 K C -0.348 176.221 176.600 -0.051 0.000 0.932 181 K CA -0.769 55.491 56.287 -0.046 0.000 0.795 181 K CB 1.424 33.911 32.500 -0.021 0.000 1.159 181 K HN 0.817 nan 8.250 nan 0.000 0.424 182 N N 2.490 121.163 118.700 -0.045 0.000 2.753 182 N HA -0.249 4.490 4.740 -0.000 0.000 0.251 182 N C -0.769 174.704 175.510 -0.061 0.000 1.097 182 N CA 1.209 54.233 53.050 -0.044 0.000 0.786 182 N CB -1.041 37.428 38.487 -0.031 0.000 1.137 182 N HN 0.964 nan 8.380 nan 0.000 0.566 183 N N -1.943 116.702 118.700 -0.093 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 -0.123 0.000 0.724 183 N CB -0.981 37.448 38.487 -0.096 0.000 1.090 183 N HN 0.776 nan 8.380 nan 0.000 0.558 184 D N -0.457 119.895 120.400 -0.081 0.000 3.093 184 D HA 0.169 4.809 4.640 -0.000 0.000 0.206 184 D C -0.048 176.252 176.300 0.001 0.000 1.512 184 D CA -0.215 53.769 54.000 -0.026 0.000 1.420 184 D CB 0.085 40.873 40.800 -0.021 0.000 1.166 184 D HN 0.075 nan 8.370 nan 0.000 0.285 185 L N 2.406 123.651 121.223 0.036 0.000 2.360 185 L HA 0.488 4.828 4.340 -0.000 0.000 0.276 185 L C -1.176 175.579 176.870 -0.192 0.000 1.121 185 L CA -0.017 54.809 54.840 -0.023 0.000 0.845 185 L CB 1.111 43.203 42.059 0.055 0.000 1.143 185 L HN 0.004 nan 8.230 nan 0.000 0.452 186 V N 6.855 126.529 119.914 -0.401 0.000 2.531 186 V HA 0.436 4.556 4.120 -0.000 0.000 0.301 186 V C -0.084 175.836 176.094 -0.290 0.000 1.034 186 V CA -0.541 61.529 62.300 -0.384 0.000 0.865 186 V CB 1.591 33.074 31.823 -0.566 0.000 0.995 186 V HN 0.573 nan 8.190 nan 0.000 0.424 187 I N 4.871 125.375 120.570 -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 -0.706 60.557 61.300 -0.061 0.000 1.193 187 I CB 1.799 39.770 38.000 -0.049 0.000 1.345 187 I HN 0.326 nan 8.210 nan 0.000 0.461 188 V N 6.995 126.885 119.914 -0.039 0.000 2.407 188 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 188 V C 0.196 176.115 176.094 -0.292 0.000 1.037 188 V CA -0.696 61.525 62.300 -0.131 0.000 0.900 188 V CB 1.237 32.973 31.823 -0.146 0.000 0.983 188 V HN 0.665 nan 8.190 nan 0.000 0.459 189 R N 3.640 123.972 120.500 -0.280 0.000 2.338 189 R HA 0.558 4.897 4.340 -0.000 0.000 0.317 189 R C -1.216 174.730 176.300 -0.590 0.000 0.968 189 R CA -0.368 55.501 56.100 -0.386 0.000 0.849 189 R CB 1.353 31.511 30.300 -0.236 0.000 1.128 189 R HN 0.544 nan 8.270 nan 0.000 0.448 190 F N 3.330 123.021 119.950 -0.433 0.000 2.410 190 F HA 0.382 4.909 4.527 -0.000 0.000 0.348 190 F C -0.028 175.440 175.800 -0.554 0.000 1.106 190 F CA 0.064 57.898 58.000 -0.276 0.000 1.163 190 F CB 0.531 39.522 39.000 -0.015 0.000 1.129 190 F HN 0.295 nan 8.300 nan 0.000 0.516 191 F N 0.499 120.604 119.950 0.259 0.000 2.626 191 F HA 0.760 5.286 4.527 -0.000 0.000 0.311 191 F C 0.476 176.357 175.800 0.136 0.000 1.088 191 F CA -0.987 57.111 58.000 0.163 0.000 0.949 191 F CB 1.632 40.691 39.000 0.099 0.000 1.322 191 F HN 0.733 nan 8.300 nan 0.000 0.461 192 G N 0.671 109.660 108.800 0.314 0.000 2.627 192 G HA2 0.148 4.108 3.960 -0.000 0.000 0.214 192 G HA3 0.148 4.108 3.960 -0.000 0.000 0.214 192 G C -1.291 173.686 174.900 0.127 0.000 1.331 192 G CA -0.673 44.533 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 0.066 174.656 174.600 -0.016 0.000 1.153 193 S CA -0.333 57.890 58.200 0.039 0.000 1.084 193 S CB 1.617 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 3.765 123.646 119.914 -0.054 0.000 2.572 194 V HA 0.561 4.681 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 -0.128 62.074 62.300 -0.163 0.000 1.055 194 V CB 0.820 32.460 31.823 -0.306 0.000 0.969 194 V HN 0.958 nan 8.190 nan 0.000 0.482 195 S N 2.503 118.072 115.700 -0.218 0.000 2.536 195 S HA 0.587 5.057 4.470 -0.000 0.000 0.271 195 S C -0.588 173.866 174.600 -0.243 0.000 1.134 195 S CA -1.034 57.040 58.200 -0.210 0.000 0.897 195 S CB 1.249 64.366 63.200 -0.139 0.000 1.094 195 S HN 0.872 nan 8.310 nan 0.000 0.473 196 N N -0.264 118.283 118.700 -0.254 0.000 2.610 196 N HA -0.143 4.597 4.740 -0.000 0.000 0.271 196 N C -1.256 174.050 175.510 -0.340 0.000 1.146 196 N CA 0.892 53.784 53.050 -0.262 0.000 0.711 196 N CB -1.241 37.128 38.487 -0.196 0.000 0.883 196 N HN 0.817 nan 8.380 nan 0.000 0.548 197 I N 0.094 120.399 120.570 -0.442 0.000 2.841 197 I HA 0.340 4.510 4.170 -0.000 0.000 0.298 197 I C -1.082 174.722 176.117 -0.522 0.000 1.304 197 I CA -0.354 60.616 61.300 -0.549 0.000 1.019 197 I CB 2.020 39.557 38.000 -0.771 0.000 1.282 197 I HN 0.229 nan 8.210 nan 0.000 0.432 198 Q N 4.430 123.937 119.800 -0.488 0.000 2.297 198 Q HA 0.510 4.850 4.340 -0.000 0.000 0.268 198 Q C -1.033 174.993 176.000 0.043 0.000 1.045 198 Q CA -1.174 54.425 55.803 -0.339 0.000 0.861 198 Q CB 1.890 30.177 28.738 -0.751 0.000 1.344 198 Q HN 0.504 nan 8.270 nan 0.000 0.452 199 K N -0.273 120.215 120.400 0.146 0.000 2.412 199 K HA 0.327 4.647 4.320 -0.000 0.000 0.281 199 K C 0.568 177.075 176.600 -0.155 0.000 1.027 199 K CA 0.471 56.817 56.287 0.099 0.000 0.989 199 K CB 0.246 32.812 32.500 0.111 0.000 0.935 199 K HN 0.826 nan 8.250 nan 0.000 0.475 200 G N 2.241 110.533 108.800 -0.845 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 -0.701 173.932 174.900 -0.444 0.000 0.977 200 G CA -0.029 44.321 45.100 -1.250 0.000 0.641 200 G HN 0.683 nan 8.290 nan 0.000 0.533 201 W N 0.906 122.002 121.300 -0.341 0.000 2.313 201 W HA 0.670 5.330 4.660 -0.000 0.000 0.328 201 W C 0.640 177.093 176.519 -0.110 0.000 1.197 201 W CA -0.710 56.538 57.345 -0.163 0.000 1.235 201 W CB 0.460 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 1.402 120.168 118.700 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 52.964 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 1.505 121.159 119.600 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 55.306 55.300 0.096 0.000 1.114 203 M CB 0.984 33.629 32.600 0.075 0.000 1.594 203 M HN 0.791 nan 8.290 nan 0.000 0.467 204 S N 2.463 118.230 115.700 0.111 0.000 2.368 204 S HA -0.048 4.422 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 0.861 59.130 58.200 0.113 0.000 0.999 204 S CB -0.596 62.640 63.200 0.059 0.000 0.844 204 S HN 0.814 nan 8.310 nan 0.000 0.459 205 G N 1.448 110.321 108.800 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 45.087 45.100 0.125 0.000 1.068 205 G HN 0.421 nan 8.290 nan 0.000 0.564 206 T N -0.030 114.627 114.554 0.171 0.000 2.932 206 T HA 0.158 4.508 4.350 -0.000 0.000 0.312 206 T C -0.692 174.209 174.700 0.335 0.000 1.071 206 T CA 0.194 62.419 62.100 0.208 0.000 1.128 206 T CB 0.732 69.673 68.868 0.122 0.000 0.984 206 T HN 0.307 nan 8.240 nan 0.000 0.549 207 W N 1.044 122.361 121.300 0.029 0.000 2.436 207 W HA 0.494 5.154 4.660 -0.000 0.000 0.347 207 W C -0.384 176.156 176.519 0.034 0.000 1.136 207 W CA -1.217 56.150 57.345 0.037 0.000 1.286 207 W CB 0.487 29.970 29.460 0.038 0.000 1.253 207 W HN 0.352 nan 8.180 nan 0.000 0.617 208 V N 3.298 123.333 119.914 0.202 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 -0.357 62.026 62.300 0.138 0.000 1.055 208 V CB -0.196 31.679 31.823 0.087 0.000 0.969 208 V HN 0.353 nan 8.190 nan 0.000 0.482 209 D N 3.135 123.633 120.400 0.163 0.000 2.400 209 D HA 0.115 4.755 4.640 -0.000 0.000 0.238 209 D C 1.179 177.620 176.300 0.235 0.000 1.157 209 D CA -0.119 53.993 54.000 0.187 0.000 0.889 209 D CB 0.495 41.392 40.800 0.162 0.000 1.199 209 D HN 0.441 nan 8.370 nan 0.000 0.436 210 R N 1.749 122.365 120.500 0.192 0.000 2.119 210 R HA -0.146 4.194 4.340 -0.000 0.000 0.246 210 R C -0.844 175.555 176.300 0.166 0.000 1.146 210 R CA 1.448 57.646 56.100 0.164 0.000 0.962 210 R CB -0.756 29.616 30.300 0.121 0.000 0.863 210 R HN 0.424 nan 8.270 nan 0.000 0.442 211 P HA -0.084 nan 4.420 nan 0.000 0.226 211 P C 0.278 177.578 177.300 -0.001 0.000 1.153 211 P CA 1.180 64.330 63.100 0.083 0.000 0.777 211 P CB 0.084 31.828 31.700 0.074 0.000 0.794 212 F N -1.164 118.845 119.950 0.098 0.000 2.727 212 F HA 0.187 4.714 4.527 -0.000 0.000 0.302 212 F C 1.198 177.106 175.800 0.180 0.000 1.097 212 F CA -0.338 57.743 58.000 0.135 0.000 1.330 212 F CB 0.063 39.139 39.000 0.127 0.000 1.084 212 F HN -0.386 nan 8.300 nan 0.000 0.578 213 R N 2.576 123.235 120.500 0.265 0.000 2.401 213 R HA 0.144 4.484 4.340 -0.000 0.000 0.299 213 R C -2.296 174.109 176.300 0.175 0.000 1.064 213 R CA -1.490 54.722 56.100 0.187 0.000 1.000 213 R CB -0.064 30.323 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 -0.218 177.142 177.300 0.101 0.000 1.261 214 P CA -0.254 62.951 63.100 0.176 0.000 0.800 214 P CB 0.948 32.722 31.700 0.123 0.000 1.066 215 A N 0.624 123.506 122.820 0.102 0.000 1.929 215 A HA 0.280 4.600 4.320 -0.000 0.000 0.216 215 A C 1.204 178.818 177.584 0.050 0.000 1.176 215 A CA 1.704 53.782 52.037 0.069 0.000 0.628 215 A CB -0.930 18.109 19.000 0.065 0.000 0.816 215 A HN 0.747 nan 8.150 nan 0.000 0.444 216 A N -1.539 121.309 122.820 0.047 0.000 2.430 216 A HA 0.580 4.900 4.320 -0.000 0.000 0.300 216 A C -0.265 177.316 177.584 -0.005 0.000 1.124 216 A CA -0.221 51.830 52.037 0.023 0.000 0.766 216 A CB 0.808 19.823 19.000 0.026 0.000 1.328 216 A HN 0.916 nan 8.150 nan 0.000 0.424 217 V N 2.085 121.988 119.914 -0.019 0.000 2.434 217 V HA 0.154 4.274 4.120 -0.000 0.000 0.281 217 V C -0.520 175.539 176.094 -0.058 0.000 1.005 217 V CA 0.324 62.599 62.300 -0.041 0.000 1.089 217 V CB 0.167 31.975 31.823 -0.024 0.000 0.978 217 V HN 0.712 nan 8.190 nan 0.000 0.474 218 Q N 5.064 124.798 119.800 -0.110 0.000 2.303 218 Q HA 0.380 4.720 4.340 -0.000 0.000 0.257 218 Q C -0.162 175.790 176.000 -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 3.742 119.418 115.700 -0.040 0.000 2.411 219 S HA 0.368 4.838 4.470 -0.000 0.000 0.304 219 S C 0.185 174.800 174.600 0.025 0.000 1.098 219 S CA -0.487 57.733 58.200 0.034 0.000 1.068 219 S CB 0.043 63.184 63.200 -0.098 0.000 1.032 219 S HN 0.362 nan 8.310 nan 0.000 0.511 220 L N 3.863 125.148 121.223 0.104 0.000 2.265 220 L HA 0.432 4.772 4.340 -0.000 0.000 0.289 220 L C -0.258 176.684 176.870 0.121 0.000 1.033 220 L CA -0.874 54.037 54.840 0.118 0.000 0.814 220 L CB 1.088 43.236 42.059 0.148 0.000 1.203 220 L HN 0.296 nan 8.230 nan 0.000 0.423 221 V N 2.668 122.566 119.914 -0.027 0.000 2.555 221 V HA 0.550 4.670 4.120 -0.000 0.000 0.286 221 V C 0.833 176.639 176.094 -0.481 0.000 1.044 221 V CA -0.160 61.994 62.300 -0.243 0.000 1.026 221 V CB 0.978 32.681 31.823 -0.201 0.000 0.981 221 V HN 0.902 nan 8.190 nan 0.000 0.480 222 G N 2.370 110.424 108.800 -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 -1.357 172.855 174.900 -1.147 0.000 1.361 222 G CA -0.430 43.587 45.100 -1.804 0.000 1.047 222 G HN 0.755 nan 8.290 nan 0.000 0.540 223 H N -0.936 117.658 119.070 -0.793 0.000 2.996 223 H HA 0.383 4.939 4.556 -0.000 0.000 0.368 223 H C -1.451 173.810 175.328 -0.111 0.000 1.185 223 H CA -0.576 55.287 56.048 -0.308 0.000 1.160 223 H CB 1.950 31.618 29.762 -0.156 0.000 1.820 223 H HN 0.233 nan 8.280 nan 0.000 0.547 224 F N 2.308 121.991 119.950 -0.446 0.000 2.404 224 F HA 0.373 4.900 4.527 -0.000 0.000 0.358 224 F C 1.044 176.673 175.800 -0.285 0.000 1.120 224 F CA -0.376 57.481 58.000 -0.237 0.000 1.144 224 F CB 0.882 39.788 39.000 -0.156 0.000 1.133 224 F HN 0.517 nan 8.300 nan 0.000 0.495 225 A N 2.893 125.789 122.820 0.126 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 52.704 52.037 0.164 0.000 0.757 225 A CB -0.783 18.309 19.000 0.153 0.000 0.979 225 A HN 1.600 nan 8.150 nan 0.000 0.508 226 G N 2.188 111.081 108.800 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 0.268 175.230 174.900 0.103 0.000 0.994 226 G CA 0.823 45.993 45.100 0.117 0.000 0.698 226 G HN 0.997 nan 8.290 nan 0.000 0.521 227 R N -0.940 119.634 120.500 0.123 0.000 2.905 227 R HA 0.542 4.882 4.340 -0.000 0.000 0.260 227 R C -0.195 176.212 176.300 0.178 0.000 1.086 227 R CA -0.287 55.866 56.100 0.089 0.000 0.978 227 R CB 0.735 31.050 30.300 0.024 0.000 1.215 227 R HN 0.149 nan 8.270 nan 0.000 0.480 228 D N -1.184 119.306 120.400 0.151 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 0.349 41.222 40.800 0.122 0.000 0.981 228 D HN 0.452 nan 8.370 nan 0.000 0.500 229 T N -1.629 113.019 114.554 0.157 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 70.841 68.868 0.105 0.000 0.973 229 T HN 0.114 nan 8.240 nan 0.000 0.465 230 S N 1.540 117.444 115.700 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 0.216 0.000 0.900 230 S CB 1.304 64.569 63.200 0.109 0.000 1.176 230 S HN 1.145 nan 8.310 nan 0.000 0.520 231 F N -1.807 118.005 119.950 -0.230 0.000 2.711 231 F HA 0.779 5.306 4.527 -0.000 0.000 0.313 231 F C -1.011 174.594 175.800 -0.325 0.000 1.141 231 F CA -0.930 56.865 58.000 -0.342 0.000 0.941 231 F CB 1.396 40.027 39.000 -0.615 0.000 1.349 231 F HN 1.023 nan 8.300 nan 0.000 0.464 232 H N 1.494 120.352 119.070 -0.353 0.000 2.954 232 H HA 0.649 5.205 4.556 -0.000 0.000 0.361 232 H C -1.948 173.323 175.328 -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 31.738 29.762 -0.204 0.000 1.776 232 H HN 1.066 nan 8.280 nan 0.000 0.533 233 I N 0.435 121.022 120.570 0.029 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 0.158 0.000 1.003 233 I CA -0.840 60.524 61.300 0.106 0.000 1.127 233 I CB 2.086 40.264 38.000 0.297 0.000 1.304 233 I HN 0.330 nan 8.210 nan 0.000 0.446 234 D N 6.189 126.691 120.400 0.170 0.000 2.427 234 D HA 0.459 5.099 4.640 -0.000 0.000 0.226 234 D C -0.437 175.886 176.300 0.038 0.000 1.076 234 D CA 0.009 54.089 54.000 0.134 0.000 0.849 234 D CB 1.413 42.346 40.800 0.221 0.000 1.052 234 D HN 0.461 nan 8.370 nan 0.000 0.515 235 I N 3.256 123.798 120.570 -0.047 0.000 2.256 235 I HA 0.108 4.278 4.170 -0.000 0.000 0.294 235 I C 0.401 176.447 176.117 -0.119 0.000 1.127 235 I CA -0.595 60.635 61.300 -0.117 0.000 1.247 235 I CB -0.047 37.838 38.000 -0.191 0.000 1.460 235 I HN 0.175 nan 8.210 nan 0.000 0.511 236 N N 7.797 126.435 118.700 -0.102 0.000 2.415 236 N HA 0.079 4.819 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 -1.069 51.937 53.050 -0.074 0.000 0.913 236 N CB 0.512 38.951 38.487 -0.080 0.000 1.129 236 N HN 0.230 nan 8.380 nan 0.000 0.444 237 P HA -0.097 nan 4.420 nan 0.000 0.222 237 P C 0.782 178.113 177.300 0.053 0.000 1.147 237 P CA 1.026 64.140 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 -0.963 117.768 118.700 0.052 0.000 2.461 238 N HA 0.007 4.747 4.740 -0.000 0.000 0.188 238 N C 1.340 176.970 175.510 0.200 0.000 1.134 238 N CA 1.113 54.249 53.050 0.143 0.000 0.878 238 N CB -0.698 37.906 38.487 0.195 0.000 0.972 238 N HN 0.214 nan 8.380 nan 0.000 0.456 239 G N 0.012 108.831 108.800 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 0.037 174.687 174.900 -0.416 0.000 0.996 239 G CA 0.241 45.352 45.100 0.019 0.000 0.626 239 G HN 0.790 nan 8.290 nan 0.000 0.509 240 S N 0.354 115.481 115.700 -0.956 0.000 2.562 240 S HA 0.626 5.096 4.470 -0.000 0.000 0.281 240 S C 0.141 174.387 174.600 -0.589 0.000 1.333 240 S CA -0.186 57.185 58.200 -1.382 0.000 1.052 240 S CB 1.396 63.850 63.200 -1.244 0.000 0.884 240 S HN 0.659 nan 8.310 nan 0.000 0.506 241 I N 2.575 122.870 120.570 -0.459 0.000 2.362 241 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 241 I C -0.171 175.910 176.117 -0.060 0.000 0.994 241 I CA -0.394 60.810 61.300 -0.159 0.000 1.158 241 I CB 1.801 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 5.072 119.643 114.554 0.029 0.000 2.770 242 T HA 0.171 4.521 4.350 -0.000 0.000 0.283 242 T C -0.561 174.191 174.700 0.086 0.000 0.988 242 T CA -0.431 61.702 62.100 0.055 0.000 0.957 242 T CB 0.952 69.887 68.868 0.112 0.000 0.930 242 T HN 0.479 nan 8.240 nan 0.000 0.443 243 W N 3.753 124.958 121.300 -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 -0.759 56.495 57.345 -0.151 0.000 1.213 243 W CB 0.482 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 4.794 125.604 121.300 -0.818 0.000 1.832 244 W HA 0.283 4.943 4.660 -0.000 0.000 0.297 244 W C 0.694 176.773 176.519 -0.734 0.000 0.891 244 W CA -0.344 56.586 57.345 -0.691 0.000 2.000 244 W CB 0.332 29.325 29.460 -0.778 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 0.183 0.000 1.380 245 G CA -0.394 44.467 45.100 -0.398 0.000 1.040 245 G HN 0.072 nan 8.290 nan 0.000 0.568 246 A N -0.488 122.565 122.820 0.389 0.000 2.351 246 A HA 0.492 4.812 4.320 -0.000 0.000 0.257 246 A C 0.159 177.968 177.584 0.375 0.000 1.087 246 A CA -0.510 51.711 52.037 0.308 0.000 0.798 246 A CB 0.055 19.159 19.000 0.172 0.000 1.033 246 A HN 0.503 nan 8.150 nan 0.000 0.488 247 N N 0.969 119.767 118.700 0.163 0.000 2.483 247 N HA 0.242 4.982 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 0.155 53.214 53.050 0.016 0.000 0.927 247 N CB 0.445 38.902 38.487 -0.050 0.000 1.065 247 N HN 0.397 nan 8.380 nan 0.000 0.461 248 I N 1.692 122.135 120.570 -0.212 0.000 2.359 248 I HA 0.180 4.350 4.170 -0.000 0.000 0.294 248 I C 0.640 176.614 176.117 -0.237 0.000 0.987 248 I CA -0.896 60.254 61.300 -0.250 0.000 1.225 248 I CB 0.983 38.772 38.000 -0.352 0.000 1.366 248 I HN 0.527 nan 8.210 nan 0.000 0.466 249 D N 5.495 125.782 120.400 -0.188 0.000 2.478 249 D HA 0.201 4.841 4.640 -0.000 0.000 0.274 249 D C 1.163 177.370 176.300 -0.154 0.000 1.234 249 D CA -0.613 53.290 54.000 -0.161 0.000 1.069 249 D CB 0.714 41.438 40.800 -0.127 0.000 1.113 249 D HN 0.562 nan 8.370 nan 0.000 0.571 250 K N -1.069 119.255 120.400 -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 1.038 57.259 56.287 -0.109 0.000 0.928 250 K CB -1.156 31.292 32.500 -0.087 0.000 0.716 250 K HN 0.385 nan 8.250 nan 0.000 0.446 251 T N 4.350 118.846 114.554 -0.098 0.000 2.867 251 T HA 0.145 4.495 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 -1.153 60.895 62.100 -0.086 0.000 1.159 251 T CB 0.943 69.762 68.868 -0.081 0.000 0.928 251 T HN 0.203 nan 8.240 nan 0.000 0.538 252 P HA 0.506 nan 4.420 nan 0.000 0.292 252 P C -0.768 176.506 177.300 -0.042 0.000 1.287 252 P CA -0.618 62.442 63.100 -0.068 0.000 0.800 252 P CB 0.513 32.185 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 0.562 176.756 176.117 0.127 0.000 0.992 253 I CA -1.066 60.252 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 4.196 127.091 122.820 0.126 0.000 2.546 254 A HA 0.419 4.739 4.320 -0.000 0.000 0.243 254 A C 0.420 178.107 177.584 0.170 0.000 1.063 254 A CA 0.070 52.190 52.037 0.138 0.000 0.757 254 A CB -0.336 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 2.770 255 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 0.988 255 T CA -0.946 61.205 62.100 0.085 0.000 0.957 255 T CB 1.079 69.894 68.868 -0.088 0.000 0.930 255 T HN 0.671 nan 8.240 nan 0.000 0.443 256 R N 1.573 122.159 120.500 0.142 0.000 2.837 256 R HA 0.926 5.266 4.340 -0.000 0.000 0.271 256 R C -0.039 176.313 176.300 0.086 0.000 0.993 256 R CA -0.758 55.405 56.100 0.104 0.000 0.931 256 R CB 2.101 32.466 30.300 0.107 0.000 1.206 256 R HN 1.202 nan 8.270 nan 0.000 0.474 257 G N 0.924 109.787 108.800 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 0.202 0.000 1.412 257 G CA -1.014 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 -0.738 118.024 118.700 0.103 0.000 2.296 258 N HA 0.730 5.470 4.740 -0.000 0.000 0.294 258 N C -0.047 175.488 175.510 0.042 0.000 1.033 258 N CA 0.342 53.406 53.050 0.024 0.000 0.839 258 N CB 2.240 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 -0.909 174.005 174.900 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 0.885 116.580 115.700 -0.008 0.000 2.509 260 S HA 0.868 5.338 4.470 -0.000 0.000 0.297 260 S C -0.646 173.934 174.600 -0.032 0.000 1.118 260 S CA -0.798 57.365 58.200 -0.062 0.000 1.074 260 S CB 1.345 64.455 63.200 -0.149 0.000 1.038 260 S HN 1.321 nan 8.310 nan 0.000 0.498 261 Y N -0.899 119.275 120.300 -0.209 0.000 2.638 261 Y HA 0.816 5.366 4.550 -0.000 0.000 0.335 261 Y C -2.061 173.723 175.900 -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 2.372 122.369 119.950 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 -1.112 56.883 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 0.767 121.467 120.570 0.218 0.000 2.296 263 I HA -0.072 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 62.051 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