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_N 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 0.000 174.702 174.700 0.003 0.000 1.109 2 T CA 0.000 62.102 62.100 0.003 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 I N 2.626 123.189 120.570 -0.012 0.000 2.339 3 I HA 0.429 4.601 4.170 0.004 0.000 0.290 3 I C 0.146 176.231 176.117 -0.053 0.000 0.994 3 I CA -0.789 60.495 61.300 -0.026 0.000 1.191 3 I CB 1.240 39.212 38.000 -0.047 0.000 1.343 3 I HN 0.176 nan 8.210 nan 0.000 0.458 4 K N 5.983 126.344 120.400 -0.065 0.000 2.299 4 K HA 0.373 4.696 4.320 0.004 0.000 0.268 4 K C -0.834 175.487 176.600 -0.465 0.000 1.075 4 K CA -0.385 55.771 56.287 -0.217 0.000 0.936 4 K CB 0.932 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 1.894 120.291 118.700 -0.504 0.000 2.518 5 N HA 0.295 5.037 4.740 0.004 0.000 0.283 5 N C 0.178 175.286 175.510 -0.670 0.000 1.119 5 N CA -0.221 52.520 53.050 -0.515 0.000 0.983 5 N CB 0.698 38.641 38.487 -0.906 0.000 1.139 5 N HN 0.346 nan 8.380 nan 0.000 0.465 6 F N -0.836 119.199 119.950 0.142 0.000 2.463 6 F HA 0.153 4.683 4.527 0.004 0.000 0.271 6 F C 1.247 177.050 175.800 0.006 0.000 0.888 6 F CA -0.205 57.849 58.000 0.091 0.000 1.149 6 F CB 0.212 39.233 39.000 0.036 0.000 1.071 6 F HN 0.256 nan 8.300 nan 0.000 0.802 7 T N 2.960 117.489 114.554 -0.042 0.000 4.309 7 T HA 0.306 4.658 4.350 0.004 0.000 0.242 7 T C -1.005 173.255 174.700 -0.734 0.000 1.142 7 T CA 0.526 62.441 62.100 -0.308 0.000 1.042 7 T CB -1.462 67.221 68.868 -0.308 0.000 1.366 7 T HN -0.095 nan 8.240 nan 0.000 0.942 8 F N 0.169 120.097 119.950 -0.038 0.000 2.631 8 F HA 0.468 4.997 4.527 0.004 0.000 0.308 8 F C -0.238 175.668 175.800 0.176 0.000 1.097 8 F CA -2.107 55.866 58.000 -0.045 0.000 0.952 8 F CB 1.199 39.964 39.000 -0.391 0.000 1.307 8 F HN 0.185 nan 8.300 nan 0.000 0.450 9 F N 1.732 121.858 119.950 0.292 0.000 2.529 9 F HA 0.392 4.921 4.527 0.004 0.000 0.365 9 F C 0.082 176.096 175.800 0.358 0.000 1.102 9 F CA -0.049 58.103 58.000 0.253 0.000 1.271 9 F CB 0.552 39.654 39.000 0.169 0.000 1.120 9 F HN 0.270 nan 8.300 nan 0.000 0.579 10 S N 8.784 124.321 115.700 -0.271 0.000 2.423 10 S HA 0.252 4.725 4.470 0.004 0.000 0.317 10 S C -1.769 172.285 174.600 -0.910 0.000 1.065 10 S CA -0.891 57.044 58.200 -0.442 0.000 1.111 10 S CB 1.235 64.331 63.200 -0.174 0.000 0.968 10 S HN 0.539 nan 8.310 nan 0.000 0.474 11 P HA -0.071 nan 4.420 nan 0.000 0.215 11 P C 0.688 177.826 177.300 -0.270 0.000 1.157 11 P CA 1.110 63.786 63.100 -0.707 0.000 0.868 11 P CB 0.143 31.635 31.700 -0.346 0.000 0.788 12 N N -1.418 117.144 118.700 -0.229 0.000 2.268 12 N HA 0.062 4.805 4.740 0.004 0.000 0.204 12 N C -0.196 175.246 175.510 -0.113 0.000 1.124 12 N CA 0.269 53.242 53.050 -0.129 0.000 0.838 12 N CB -0.107 38.309 38.487 -0.118 0.000 0.994 12 N HN -0.075 nan 8.380 nan 0.000 0.489 13 S N -0.688 114.930 115.700 -0.137 0.000 3.587 13 S HA -0.149 4.323 4.470 0.004 0.000 0.337 13 S C 1.166 175.717 174.600 -0.081 0.000 1.119 13 S CA 1.390 59.542 58.200 -0.080 0.000 0.976 13 S CB -1.838 61.350 63.200 -0.020 0.000 0.922 13 S HN 0.723 nan 8.310 nan 0.000 0.503 14 T N -4.174 110.297 114.554 -0.137 0.000 3.074 14 T HA 0.275 4.627 4.350 0.004 0.000 0.258 14 T C 1.054 175.623 174.700 -0.218 0.000 0.891 14 T CA 0.310 62.331 62.100 -0.132 0.000 0.867 14 T CB 0.110 68.909 68.868 -0.115 0.000 1.261 14 T HN 0.136 nan 8.240 nan 0.000 0.537 15 E N 1.744 121.723 120.200 -0.368 0.000 2.033 15 E HA 0.060 4.413 4.350 0.004 0.000 0.199 15 E C -0.381 175.690 176.600 -0.883 0.000 1.011 15 E CA 1.447 57.406 56.400 -0.735 0.000 0.815 15 E CB -0.223 28.875 29.700 -1.003 0.000 0.755 15 E HN 0.646 nan 8.360 nan 0.000 0.451 16 F N 0.595 120.507 119.950 -0.063 0.000 2.449 16 F HA 0.338 4.867 4.527 0.004 0.000 0.344 16 F C -2.242 173.592 175.800 0.057 0.000 1.180 16 F CA -2.724 55.257 58.000 -0.032 0.000 1.209 16 F CB 0.768 39.762 39.000 -0.010 0.000 1.440 16 F HN -0.172 nan 8.300 nan 0.000 0.526 17 P HA 0.194 nan 4.420 nan 0.000 0.287 17 P C -0.550 176.944 177.300 0.323 0.000 1.281 17 P CA -0.334 62.881 63.100 0.191 0.000 0.781 17 P CB 2.084 33.850 31.700 0.110 0.000 0.903 18 V N 4.080 124.158 119.914 0.273 0.000 2.364 18 V HA 0.641 4.763 4.120 0.004 0.000 0.272 18 V C 0.479 176.608 176.094 0.057 0.000 1.036 18 V CA -0.120 62.312 62.300 0.220 0.000 0.880 18 V CB 0.572 32.500 31.823 0.174 0.000 0.991 18 V HN 0.726 nan 8.190 nan 0.000 0.460 19 G N 4.090 112.879 108.800 -0.019 0.000 2.547 19 G HA2 0.356 4.319 3.960 0.004 0.000 0.291 19 G HA3 0.356 4.319 3.960 0.004 0.000 0.291 19 G C 1.051 175.908 174.900 -0.071 0.000 1.211 19 G CA 0.176 45.259 45.100 -0.028 0.000 0.950 19 G HN 1.165 nan 8.290 nan 0.000 0.504 20 S N 0.104 115.791 115.700 -0.022 0.000 2.402 20 S HA -0.182 4.291 4.470 0.004 0.000 0.229 20 S C 1.954 176.540 174.600 -0.023 0.000 1.021 20 S CA 1.536 59.736 58.200 0.000 0.000 0.974 20 S CB -0.375 62.848 63.200 0.039 0.000 0.800 20 S HN 0.729 nan 8.310 nan 0.000 0.484 21 N N 2.818 121.493 118.700 -0.042 0.000 2.216 21 N HA -0.091 4.651 4.740 0.004 0.000 0.183 21 N C 1.156 176.588 175.510 -0.131 0.000 1.017 21 N CA 1.537 54.562 53.050 -0.041 0.000 0.861 21 N CB -1.233 37.245 38.487 -0.015 0.000 0.986 21 N HN 0.634 nan 8.380 nan 0.000 0.428 22 N N 0.632 119.176 118.700 -0.260 0.000 2.142 22 N HA -0.108 4.635 4.740 0.004 0.000 0.186 22 N C 0.894 176.142 175.510 -0.436 0.000 1.023 22 N CA 1.361 54.111 53.050 -0.499 0.000 0.852 22 N CB -0.106 37.787 38.487 -0.989 0.000 0.998 22 N HN 0.169 nan 8.380 nan 0.000 0.424 23 D N -0.205 119.969 120.400 -0.378 0.000 2.149 23 D HA -0.000 4.642 4.640 0.004 0.000 0.201 23 D C 2.086 178.056 176.300 -0.549 0.000 0.972 23 D CA 0.693 54.373 54.000 -0.534 0.000 0.835 23 D CB -0.529 40.022 40.800 -0.415 0.000 0.966 23 D HN 0.294 nan 8.370 nan 0.000 0.476 24 G N 0.678 109.360 108.800 -0.197 0.000 2.446 24 G HA2 -0.287 3.675 3.960 0.004 0.000 0.217 24 G HA3 -0.287 3.675 3.960 0.004 0.000 0.217 24 G C 1.641 176.512 174.900 -0.047 0.000 1.168 24 G CA 0.734 45.827 45.100 -0.013 0.000 0.771 24 G HN 0.255 nan 8.290 nan 0.000 0.551 25 K N -0.408 119.935 120.400 -0.094 0.000 2.057 25 K HA 0.012 4.335 4.320 0.004 0.000 0.206 25 K C 2.415 178.953 176.600 -0.103 0.000 1.050 25 K CA 1.021 57.264 56.287 -0.075 0.000 0.935 25 K CB -0.286 32.179 32.500 -0.058 0.000 0.715 25 K HN 0.299 nan 8.250 nan 0.000 0.439 26 L N 0.330 121.435 121.223 -0.197 0.000 1.989 26 L HA -0.217 4.126 4.340 0.004 0.000 0.211 26 L C 1.988 178.791 176.870 -0.111 0.000 1.071 26 L CA 1.794 56.510 54.840 -0.206 0.000 0.749 26 L CB -0.616 41.233 42.059 -0.351 0.000 0.890 26 L HN 0.106 nan 8.230 nan 0.000 0.431 27 Y N -0.543 119.728 120.300 -0.049 0.000 2.224 27 Y HA -0.188 4.365 4.550 0.004 0.000 0.289 27 Y C 2.550 178.418 175.900 -0.053 0.000 1.146 27 Y CA 1.511 59.584 58.100 -0.045 0.000 1.182 27 Y CB -0.908 37.532 38.460 -0.034 0.000 0.983 27 Y HN 0.229 nan 8.280 nan 0.000 0.524 28 M N -1.124 118.517 119.600 0.068 0.000 2.086 28 M HA -0.263 4.220 4.480 0.004 0.000 0.261 28 M C 2.132 178.420 176.300 -0.019 0.000 1.067 28 M CA 1.837 57.125 55.300 -0.020 0.000 1.116 28 M CB -0.411 32.120 32.600 -0.115 0.000 1.348 28 M HN 0.245 nan 8.290 nan 0.000 0.407 29 M N -0.251 119.341 119.600 -0.014 0.000 2.229 29 M HA -0.170 4.313 4.480 0.004 0.000 0.264 29 M C 1.969 178.271 176.300 0.004 0.000 1.063 29 M CA 1.367 56.662 55.300 -0.009 0.000 1.114 29 M CB -0.363 32.231 32.600 -0.011 0.000 1.387 29 M HN 0.247 nan 8.290 nan 0.000 0.420 30 L N -1.178 120.058 121.223 0.022 0.000 2.027 30 L HA -0.167 4.175 4.340 0.004 0.000 0.206 30 L C 2.633 179.513 176.870 0.015 0.000 1.074 30 L CA 1.438 56.295 54.840 0.028 0.000 0.745 30 L CB -0.795 41.301 42.059 0.063 0.000 0.898 30 L HN 0.266 nan 8.230 nan 0.000 0.433 31 T N -1.084 113.479 114.554 0.014 0.000 3.043 31 T HA 0.115 4.467 4.350 0.004 0.000 0.263 31 T C 1.025 175.720 174.700 -0.009 0.000 1.094 31 T CA 0.747 62.846 62.100 -0.002 0.000 1.127 31 T CB -0.209 68.654 68.868 -0.009 0.000 0.905 31 T HN 0.589 nan 8.240 nan 0.000 0.490 32 G N 2.555 111.349 108.800 -0.011 0.000 2.470 32 G HA2 -0.181 3.782 3.960 0.004 0.000 0.286 32 G HA3 -0.181 3.782 3.960 0.004 0.000 0.286 32 G C -0.199 174.687 174.900 -0.023 0.000 1.115 32 G CA 0.374 45.465 45.100 -0.015 0.000 1.122 32 G HN 0.804 nan 8.290 nan 0.000 0.522 33 M N -0.897 118.679 119.600 -0.041 0.000 2.644 33 M HA 0.870 5.352 4.480 0.004 0.000 0.304 33 M C -0.344 175.896 176.300 -0.099 0.000 1.215 33 M CA -1.036 54.231 55.300 -0.056 0.000 0.871 33 M CB 2.030 34.596 32.600 -0.057 0.000 1.740 33 M HN 0.143 nan 8.290 nan 0.000 0.464 34 D N 0.415 120.765 120.400 -0.084 0.000 2.588 34 D HA 0.259 4.901 4.640 0.004 0.000 0.268 34 D C -0.118 176.094 176.300 -0.147 0.000 1.176 34 D CA -0.419 53.520 54.000 -0.102 0.000 1.080 34 D CB 0.185 40.999 40.800 0.023 0.000 1.186 34 D HN 0.721 nan 8.370 nan 0.000 0.619 35 Y N -1.045 119.281 120.300 0.043 0.000 2.529 35 Y HA 0.200 4.753 4.550 0.004 0.000 0.290 35 Y C 1.956 177.892 175.900 0.059 0.000 1.177 35 Y CA 0.141 58.271 58.100 0.051 0.000 1.305 35 Y CB 0.080 38.567 38.460 0.045 0.000 1.047 35 Y HN 0.076 nan 8.280 nan 0.000 0.522 36 R N -1.359 119.234 120.500 0.154 0.000 2.308 36 R HA 0.123 4.466 4.340 0.004 0.000 0.202 36 R C 0.637 176.992 176.300 0.092 0.000 0.898 36 R CA 0.345 56.517 56.100 0.121 0.000 1.046 36 R CB 0.530 30.889 30.300 0.099 0.000 1.026 36 R HN -0.000 nan 8.270 nan 0.000 0.512 37 T N 0.557 115.150 114.554 0.065 0.000 2.930 37 T HA 0.532 4.885 4.350 0.004 0.000 0.290 37 T C -0.786 173.936 174.700 0.036 0.000 1.052 37 T CA -0.808 61.319 62.100 0.046 0.000 1.017 37 T CB 1.191 70.074 68.868 0.025 0.000 1.137 37 T HN 0.063 nan 8.240 nan 0.000 0.511 38 I N 0.101 120.687 120.570 0.027 0.000 3.206 38 I HA 0.746 4.919 4.170 0.004 0.000 0.313 38 I C -1.216 174.877 176.117 -0.041 0.000 1.103 38 I CA -1.384 59.913 61.300 -0.005 0.000 0.985 38 I CB 1.872 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 2.769 123.217 120.500 -0.087 0.000 2.422 39 R HA 0.462 4.805 4.340 0.004 0.000 0.307 39 R C -0.807 175.394 176.300 -0.165 0.000 1.004 39 R CA -0.522 55.518 56.100 -0.099 0.000 0.882 39 R CB 1.447 31.702 30.300 -0.076 0.000 1.164 39 R HN 0.679 nan 8.270 nan 0.000 0.489 40 R N 2.415 122.816 120.500 -0.166 0.000 2.621 40 R HA 0.466 4.809 4.340 0.004 0.000 0.292 40 R C -1.241 174.908 176.300 -0.251 0.000 0.969 40 R CA -0.705 55.258 56.100 -0.230 0.000 0.887 40 R CB 1.754 31.944 30.300 -0.183 0.000 1.180 40 R HN 0.342 nan 8.270 nan 0.000 0.450 41 K N 2.472 122.654 120.400 -0.363 0.000 2.565 41 K HA 0.273 4.596 4.320 0.004 0.000 0.249 41 K C -1.626 174.561 176.600 -0.688 0.000 0.958 41 K CA -0.443 55.494 56.287 -0.584 0.000 0.806 41 K CB 1.415 33.379 32.500 -0.892 0.000 1.194 41 K HN 0.459 nan 8.250 nan 0.000 0.434 42 D N 4.978 125.099 120.400 -0.466 0.000 2.441 42 D HA 0.068 4.710 4.640 0.004 0.000 0.221 42 D C 0.250 176.378 176.300 -0.287 0.000 1.156 42 D CA -0.064 53.778 54.000 -0.264 0.000 0.896 42 D CB 0.354 41.108 40.800 -0.076 0.000 1.028 42 D HN 0.615 nan 8.370 nan 0.000 0.509 43 W N 1.844 123.152 121.300 0.012 0.000 2.388 43 W HA -0.125 4.538 4.660 0.005 0.000 0.294 43 W C 1.223 177.751 176.519 0.014 0.000 1.212 43 W CA 0.127 57.477 57.345 0.009 0.000 1.271 43 W CB 0.042 29.507 29.460 0.008 0.000 1.126 43 W HN 0.207 nan 8.180 nan 0.000 0.535 44 S N -0.941 114.884 115.700 0.209 0.000 2.594 44 S HA 0.461 4.934 4.470 0.004 0.000 0.296 44 S C -0.463 174.187 174.600 0.083 0.000 1.124 44 S CA -0.961 57.314 58.200 0.126 0.000 1.011 44 S CB 1.715 64.990 63.200 0.125 0.000 1.016 44 S HN -0.033 nan 8.310 nan 0.000 0.485 45 S N 3.612 119.341 115.700 0.047 0.000 2.575 45 S HA 0.229 4.702 4.470 0.004 0.000 0.295 45 S C -2.281 172.329 174.600 0.016 0.000 1.267 45 S CA -0.548 57.667 58.200 0.024 0.000 1.074 45 S CB -0.504 62.700 63.200 0.008 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 -0.863 176.379 177.300 -0.096 0.000 1.216 46 P CA -0.195 62.861 63.100 -0.072 0.000 0.776 46 P CB 0.363 31.938 31.700 -0.208 0.000 0.881 47 L N 3.607 124.773 121.223 -0.094 0.000 2.312 47 L HA 0.328 4.671 4.340 0.004 0.000 0.281 47 L C 0.641 177.451 176.870 -0.101 0.000 1.070 47 L CA -0.288 54.508 54.840 -0.074 0.000 0.805 47 L CB 0.565 42.600 42.059 -0.040 0.000 1.174 47 L HN 0.290 nan 8.230 nan 0.000 0.434 48 N N 2.061 120.712 118.700 -0.081 0.000 2.511 48 N HA 0.308 5.050 4.740 0.004 0.000 0.249 48 N C -1.044 174.436 175.510 -0.051 0.000 0.971 48 N CA -0.322 52.681 53.050 -0.078 0.000 0.938 48 N CB 1.877 40.318 38.487 -0.077 0.000 1.131 48 N HN 0.507 nan 8.380 nan 0.000 0.505 49 T N 0.991 115.518 114.554 -0.044 0.000 2.791 49 T HA 0.597 4.950 4.350 0.004 0.000 0.288 49 T C 0.718 175.403 174.700 -0.025 0.000 0.999 49 T CA -0.314 61.768 62.100 -0.029 0.000 0.952 49 T CB 1.583 70.438 68.868 -0.022 0.000 0.938 49 T HN 0.710 nan 8.240 nan 0.000 0.444 50 A N 3.317 126.124 122.820 -0.021 0.000 5.584 50 A HA -0.194 4.128 4.320 0.004 0.000 0.303 50 A C 0.554 178.126 177.584 -0.020 0.000 1.923 50 A CA 0.647 52.673 52.037 -0.017 0.000 0.717 50 A CB -1.461 17.532 19.000 -0.011 0.000 1.281 50 A HN 0.797 nan 8.150 nan 0.000 0.379 51 L N 1.628 122.842 121.223 -0.015 0.000 2.934 51 L HA 0.276 4.618 4.340 0.004 0.000 0.233 51 L C 0.043 176.905 176.870 -0.014 0.000 1.358 51 L CA -0.027 54.804 54.840 -0.015 0.000 1.233 51 L CB -0.941 41.114 42.059 -0.008 0.000 1.594 51 L HN 0.480 nan 8.230 nan 0.000 0.439 52 N N -0.037 118.650 118.700 -0.023 0.000 2.308 52 N HA 0.341 5.083 4.740 0.004 0.000 0.283 52 N C -1.548 173.929 175.510 -0.054 0.000 1.105 52 N CA -0.364 52.673 53.050 -0.023 0.000 0.840 52 N CB 3.501 41.982 38.487 -0.011 0.000 1.633 52 N HN -0.170 nan 8.380 nan 0.000 0.476 53 V N 1.655 121.524 119.914 -0.074 0.000 2.407 53 V HA 0.283 4.405 4.120 0.004 0.000 0.291 53 V C -0.652 175.314 176.094 -0.213 0.000 1.018 53 V CA -0.428 61.764 62.300 -0.179 0.000 0.842 53 V CB 1.503 33.173 31.823 -0.256 0.000 0.996 53 V HN 0.649 nan 8.190 nan 0.000 0.426 54 Q N 5.543 125.224 119.800 -0.199 0.000 2.314 54 Q HA 0.373 4.715 4.340 0.004 0.000 0.259 54 Q C -1.675 174.224 176.000 -0.168 0.000 0.951 54 Q CA -0.647 55.092 55.803 -0.106 0.000 0.909 54 Q CB 1.129 29.849 28.738 -0.031 0.000 1.236 54 Q HN 0.814 nan 8.270 nan 0.000 0.444 55 Y N 3.416 123.756 120.300 0.067 0.000 2.627 55 Y HA 0.025 4.577 4.550 0.004 0.000 0.347 55 Y C 1.772 177.709 175.900 0.062 0.000 1.099 55 Y CA 0.003 58.147 58.100 0.072 0.000 1.408 55 Y CB 0.608 39.125 38.460 0.096 0.000 1.247 55 Y HN 0.764 nan 8.280 nan 0.000 0.506 56 T N -1.150 113.489 114.554 0.142 0.000 2.607 56 T HA -0.248 4.105 4.350 0.004 0.000 0.267 56 T C 0.654 175.437 174.700 0.138 0.000 1.049 56 T CA 1.724 63.891 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 0.818 119.624 118.700 0.177 0.000 2.747 57 N HA 0.290 5.032 4.740 0.004 0.000 0.262 57 N C -2.133 173.549 175.510 0.286 0.000 1.261 57 N CA -0.330 52.852 53.050 0.220 0.000 0.809 57 N CB 1.541 40.158 38.487 0.217 0.000 1.450 57 N HN 0.278 nan 8.380 nan 0.000 0.560 58 T N 1.273 115.949 114.554 0.203 0.000 2.937 58 T HA 0.437 4.790 4.350 0.004 0.000 0.297 58 T C -0.698 173.979 174.700 -0.039 0.000 0.991 58 T CA -0.437 61.700 62.100 0.062 0.000 0.990 58 T CB 1.009 69.882 68.868 0.008 0.000 0.991 58 T HN 0.246 nan 8.240 nan 0.000 0.440 59 S N 3.128 118.829 115.700 0.001 0.000 2.508 59 S HA 0.677 5.149 4.470 0.004 0.000 0.284 59 S C -0.209 174.122 174.600 -0.447 0.000 1.192 59 S CA -0.683 57.413 58.200 -0.172 0.000 1.070 59 S CB 0.422 63.797 63.200 0.293 0.000 1.004 59 S HN 0.542 nan 8.310 nan 0.000 0.493 60 I N 2.972 123.012 120.570 -0.884 0.000 2.533 60 I HA 0.433 4.606 4.170 0.004 0.000 0.290 60 I C -1.011 174.509 176.117 -0.996 0.000 1.056 60 I CA -0.571 60.146 61.300 -0.972 0.000 1.057 60 I CB 1.824 39.132 38.000 -1.152 0.000 1.240 60 I HN 0.489 nan 8.210 nan 0.000 0.423 61 I N 5.751 126.051 120.570 -0.450 0.000 2.412 61 I HA 0.508 4.680 4.170 0.004 0.000 0.279 61 I C 0.112 176.172 176.117 -0.096 0.000 1.063 61 I CA -0.263 60.919 61.300 -0.196 0.000 1.193 61 I CB 1.120 39.092 38.000 -0.047 0.000 1.370 61 I HN 0.569 nan 8.210 nan 0.000 0.479 62 A N 4.241 127.074 122.820 0.022 0.000 2.287 62 A HA 0.680 5.002 4.320 0.004 0.000 0.317 62 A C 0.956 178.635 177.584 0.157 0.000 1.220 62 A CA -0.073 52.043 52.037 0.132 0.000 0.835 62 A CB 0.795 19.957 19.000 0.270 0.000 1.180 62 A HN 1.050 nan 8.150 nan 0.000 0.500 63 G N 1.423 110.271 108.800 0.079 0.000 2.249 63 G HA2 0.144 4.107 3.960 0.004 0.000 0.273 63 G HA3 0.144 4.107 3.960 0.004 0.000 0.273 63 G C 1.525 176.441 174.900 0.027 0.000 1.036 63 G CA 1.089 46.207 45.100 0.030 0.000 0.824 63 G HN 2.773 nan 8.290 nan 0.000 0.504 64 G N -1.716 107.102 108.800 0.031 0.000 2.155 64 G HA2 -0.255 3.708 3.960 0.004 0.000 0.257 64 G HA3 -0.255 3.708 3.960 0.004 0.000 0.257 64 G C 0.412 175.439 174.900 0.212 0.000 0.983 64 G CA 0.834 46.004 45.100 0.116 0.000 0.676 64 G HN 1.066 nan 8.290 nan 0.000 0.528 65 R N -0.351 120.266 120.500 0.195 0.000 2.265 65 R HA 0.435 4.777 4.340 0.004 0.000 0.328 65 R C -0.518 175.935 176.300 0.255 0.000 0.969 65 R CA -1.054 55.195 56.100 0.247 0.000 0.832 65 R CB 0.795 31.239 30.300 0.241 0.000 1.139 65 R HN 0.304 nan 8.270 nan 0.000 0.457 66 Y N 4.781 125.135 120.300 0.091 0.000 2.335 66 Y HA 0.375 4.927 4.550 0.004 0.000 0.331 66 Y C -0.688 175.278 175.900 0.110 0.000 1.094 66 Y CA -0.543 57.540 58.100 -0.029 0.000 1.253 66 Y CB 0.486 38.889 38.460 -0.094 0.000 1.203 66 Y HN 0.540 nan 8.280 nan 0.000 0.508 67 F N 2.089 121.645 119.950 -0.657 0.000 2.641 67 F HA 0.614 5.143 4.527 0.004 0.000 0.308 67 F C -1.632 173.800 175.800 -0.613 0.000 1.105 67 F CA -1.271 56.434 58.000 -0.493 0.000 0.964 67 F CB 1.293 40.153 39.000 -0.235 0.000 1.294 67 F HN 0.371 nan 8.300 nan 0.000 0.442 68 E N 2.945 123.030 120.200 -0.191 0.000 2.183 68 E HA 0.553 4.905 4.350 0.004 0.000 0.271 68 E C -1.322 175.289 176.600 0.019 0.000 0.919 68 E CA -0.953 55.363 56.400 -0.140 0.000 0.781 68 E CB 2.605 32.265 29.700 -0.066 0.000 1.140 68 E HN 0.633 nan 8.360 nan 0.000 0.402 69 L N 4.544 125.777 121.223 0.015 0.000 2.272 69 L HA 0.364 4.706 4.340 0.004 0.000 0.284 69 L C -0.645 176.284 176.870 0.099 0.000 1.045 69 L CA -0.405 54.475 54.840 0.066 0.000 0.842 69 L CB 0.067 42.143 42.059 0.029 0.000 1.224 69 L HN 0.360 nan 8.230 nan 0.000 0.430 70 L N 4.362 125.638 121.223 0.088 0.000 2.297 70 L HA 0.363 4.705 4.340 0.004 0.000 0.277 70 L C 0.039 176.960 176.870 0.086 0.000 1.040 70 L CA -0.547 54.343 54.840 0.083 0.000 0.867 70 L CB 0.556 42.649 42.059 0.057 0.000 1.244 70 L HN 0.640 nan 8.230 nan 0.000 0.433 71 N N 0.951 119.712 118.700 0.102 0.000 2.735 71 N HA -0.228 4.514 4.740 0.004 0.000 0.248 71 N C -0.148 175.421 175.510 0.097 0.000 1.083 71 N CA 0.648 53.751 53.050 0.089 0.000 0.703 71 N CB -0.855 37.668 38.487 0.059 0.000 1.005 71 N HN 0.623 nan 8.380 nan 0.000 0.550 72 E N 0.668 120.953 120.200 0.142 0.000 2.105 72 E HA 0.242 4.595 4.350 0.004 0.000 0.285 72 E C -0.680 176.035 176.600 0.191 0.000 1.055 72 E CA -0.212 56.280 56.400 0.153 0.000 0.843 72 E CB 0.476 30.271 29.700 0.160 0.000 1.067 72 E HN 0.189 nan 8.360 nan 0.000 0.398 73 T N 3.338 117.965 114.554 0.121 0.000 2.845 73 T HA 0.408 4.760 4.350 0.004 0.000 0.288 73 T C -0.729 174.037 174.700 0.109 0.000 0.980 73 T CA -0.698 61.458 62.100 0.092 0.000 1.071 73 T CB 1.386 70.281 68.868 0.045 0.000 0.941 73 T HN 0.320 nan 8.240 nan 0.000 0.487 74 V N 2.610 122.592 119.914 0.114 0.000 2.444 74 V HA 0.727 4.850 4.120 0.004 0.000 0.294 74 V C 0.030 176.162 176.094 0.064 0.000 1.022 74 V CA -0.940 61.428 62.300 0.114 0.000 0.850 74 V CB 0.982 32.917 31.823 0.187 0.000 0.992 74 V HN 1.175 nan 8.190 nan 0.000 0.426 75 A N 7.201 130.052 122.820 0.051 0.000 2.498 75 A HA 0.648 4.970 4.320 0.004 0.000 0.239 75 A C -0.445 177.157 177.584 0.030 0.000 1.068 75 A CA 0.114 52.170 52.037 0.032 0.000 0.766 75 A CB 0.085 19.103 19.000 0.029 0.000 1.003 75 A HN 0.907 nan 8.150 nan 0.000 0.497 76 L N 0.942 122.174 121.223 0.016 0.000 2.301 76 L HA 0.544 4.887 4.340 0.004 0.000 0.264 76 L C 0.335 177.211 176.870 0.011 0.000 1.016 76 L CA -0.794 54.052 54.840 0.011 0.000 0.821 76 L CB 1.735 43.790 42.059 -0.007 0.000 1.346 76 L HN 0.758 nan 8.230 nan 0.000 0.429 77 K N 0.307 120.715 120.400 0.013 0.000 2.183 77 K HA 0.449 4.772 4.320 0.004 0.000 0.274 77 K C -0.036 176.567 176.600 0.006 0.000 1.009 77 K CA -0.492 55.804 56.287 0.014 0.000 0.888 77 K CB 1.391 33.906 32.500 0.025 0.000 1.078 77 K HN 0.765 nan 8.250 nan 0.000 0.459 78 G N 3.054 111.857 108.800 0.005 0.000 2.365 78 G HA2 0.022 3.985 3.960 0.004 0.000 0.249 78 G HA3 0.022 3.985 3.960 0.004 0.000 0.249 78 G C -0.315 174.586 174.900 0.001 0.000 1.288 78 G CA -0.057 45.043 45.100 0.001 0.000 0.887 78 G HN 1.006 nan 8.290 nan 0.000 0.524 79 D N 0.156 120.554 120.400 -0.003 0.000 2.751 79 D HA -0.159 4.483 4.640 0.004 0.000 0.233 79 D C 0.322 176.622 176.300 0.001 0.000 1.149 79 D CA 1.567 55.565 54.000 -0.003 0.000 0.682 79 D CB -1.029 39.770 40.800 -0.000 0.000 1.068 79 D HN 0.359 nan 8.370 nan 0.000 0.429 80 S N -0.864 114.836 115.700 0.000 0.000 2.632 80 S HA 0.533 5.005 4.470 0.004 0.000 0.289 80 S C 0.061 174.657 174.600 -0.007 0.000 1.115 80 S CA -0.752 57.454 58.200 0.010 0.000 0.889 80 S CB 3.058 66.274 63.200 0.026 0.000 1.116 80 S HN 0.008 nan 8.310 nan 0.000 0.486 81 V N 3.420 123.337 119.914 0.004 0.000 2.322 81 V HA 0.252 4.374 4.120 0.004 0.000 0.258 81 V C -0.080 175.973 176.094 -0.068 0.000 1.074 81 V CA -0.623 61.636 62.300 -0.068 0.000 0.909 81 V CB -0.268 31.526 31.823 -0.048 0.000 1.090 81 V HN 0.678 nan 8.190 nan 0.000 0.486 82 N N 4.059 122.688 118.700 -0.117 0.000 2.422 82 N HA 0.275 5.018 4.740 0.004 0.000 0.264 82 N C -0.955 174.444 175.510 -0.186 0.000 1.063 82 N CA -0.166 52.853 53.050 -0.051 0.000 0.959 82 N CB 1.298 39.769 38.487 -0.027 0.000 1.087 82 N HN 0.535 nan 8.380 nan 0.000 0.483 83 Y N 2.693 122.969 120.300 -0.040 0.000 2.518 83 Y HA 0.266 4.819 4.550 0.004 0.000 0.344 83 Y C 0.539 176.311 175.900 -0.214 0.000 0.982 83 Y CA -0.863 57.157 58.100 -0.133 0.000 1.234 83 Y CB 0.534 38.975 38.460 -0.032 0.000 1.114 83 Y HN 0.269 nan 8.280 nan 0.000 0.515 84 I N 4.055 124.448 120.570 -0.296 0.000 2.452 84 I HA 0.103 4.276 4.170 0.004 0.000 0.287 84 I C -0.015 175.747 176.117 -0.591 0.000 1.079 84 I CA -0.284 60.788 61.300 -0.380 0.000 1.387 84 I CB -0.472 37.226 38.000 -0.502 0.000 1.404 84 I HN 0.572 nan 8.210 nan 0.000 0.522 85 H N 3.623 122.660 119.070 -0.056 0.000 2.529 85 H HA 0.687 5.246 4.556 0.004 0.000 0.348 85 H C -0.079 175.426 175.328 0.294 0.000 1.152 85 H CA -0.633 55.484 56.048 0.115 0.000 1.202 85 H CB 1.838 31.653 29.762 0.088 0.000 1.562 85 H HN 0.753 nan 8.280 nan 0.000 0.515 86 A N 2.977 126.089 122.820 0.487 0.000 2.253 86 A HA 0.323 4.646 4.320 0.004 0.000 0.316 86 A C -0.607 177.081 177.584 0.174 0.000 1.327 86 A CA -0.891 51.339 52.037 0.321 0.000 0.917 86 A CB -0.059 19.160 19.000 0.365 0.000 1.162 86 A HN 0.729 nan 8.150 nan 0.000 0.535 87 N N 2.780 121.516 118.700 0.061 0.000 2.444 87 N HA 0.432 5.174 4.740 0.004 0.000 0.262 87 N C -1.068 174.409 175.510 -0.056 0.000 0.974 87 N CA -0.029 53.033 53.050 0.020 0.000 0.933 87 N CB 1.687 40.185 38.487 0.018 0.000 1.137 87 N HN 0.552 nan 8.380 nan 0.000 0.498 88 I N 1.036 121.589 120.570 -0.029 0.000 2.355 88 I HA 0.190 4.362 4.170 0.004 0.000 0.288 88 I C -0.315 175.789 176.117 -0.022 0.000 0.999 88 I CA -0.574 60.697 61.300 -0.048 0.000 1.163 88 I CB 1.340 39.332 38.000 -0.012 0.000 1.316 88 I HN 0.249 nan 8.210 nan 0.000 0.454 89 D N 6.331 126.711 120.400 -0.033 0.000 2.440 89 D HA 0.341 4.984 4.640 0.004 0.000 0.252 89 D C 0.604 176.893 176.300 -0.018 0.000 1.180 89 D CA -0.406 53.581 54.000 -0.021 0.000 0.894 89 D CB 1.381 42.167 40.800 -0.023 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 -0.007 0.000 2.191 90 L HA -0.089 4.254 4.340 0.004 0.000 0.212 90 L C 2.415 179.284 176.870 -0.002 0.000 1.103 90 L CA 1.529 56.369 54.840 -0.001 0.000 0.769 90 L CB -0.594 41.470 42.059 0.008 0.000 0.908 90 L HN 0.507 nan 8.230 nan 0.000 0.438 91 T N -3.816 110.734 114.554 -0.006 0.000 2.867 91 T HA -0.153 4.200 4.350 0.004 0.000 0.268 91 T C 1.280 175.976 174.700 -0.006 0.000 1.057 91 T CA 0.536 62.633 62.100 -0.005 0.000 1.136 91 T CB -0.195 68.669 68.868 -0.007 0.000 0.874 91 T HN 0.142 nan 8.240 nan 0.000 0.466 92 Q N 1.770 121.564 119.800 -0.011 0.000 2.815 92 Q HA 0.188 4.531 4.340 0.004 0.000 0.235 92 Q C 1.229 177.222 176.000 -0.012 0.000 1.354 92 Q CA 0.085 55.880 55.803 -0.013 0.000 0.953 92 Q CB 0.283 29.010 28.738 -0.019 0.000 1.613 92 Q HN 0.433 nan 8.270 nan 0.000 0.572 93 T N 0.403 114.954 114.554 -0.005 0.000 2.803 93 T HA -0.170 4.183 4.350 0.004 0.000 0.269 93 T C 1.544 176.243 174.700 -0.001 0.000 1.052 93 T CA 1.564 63.664 62.100 -0.001 0.000 1.136 93 T CB 0.387 69.257 68.868 0.004 0.000 0.864 93 T HN 0.591 nan 8.240 nan 0.000 0.467 94 A N 1.291 124.109 122.820 -0.004 0.000 1.872 94 A HA 0.086 4.408 4.320 0.004 0.000 0.214 94 A C 1.219 178.798 177.584 -0.009 0.000 1.187 94 A CA 0.872 52.907 52.037 -0.003 0.000 0.614 94 A CB 0.014 19.013 19.000 -0.003 0.000 0.826 94 A HN 0.551 nan 8.150 nan 0.000 0.442 95 N N -0.657 118.032 118.700 -0.018 0.000 2.690 95 N HA 0.255 4.998 4.740 0.004 0.000 0.255 95 N C -2.571 172.910 175.510 -0.050 0.000 1.195 95 N CA -0.876 52.155 53.050 -0.032 0.000 0.790 95 N CB 1.729 40.199 38.487 -0.029 0.000 1.216 95 N HN 0.073 nan 8.380 nan 0.000 0.528 96 P HA -0.018 nan 4.420 nan 0.000 0.218 96 P C 0.492 177.715 177.300 -0.129 0.000 1.152 96 P CA 0.725 63.782 63.100 -0.072 0.000 0.826 96 P CB 0.565 32.234 31.700 -0.053 0.000 0.790 97 V N 0.908 120.696 119.914 -0.210 0.000 2.465 97 V HA 0.382 4.504 4.120 0.004 0.000 0.279 97 V C 0.356 176.311 176.094 -0.231 0.000 1.045 97 V CA -0.227 61.859 62.300 -0.355 0.000 0.938 97 V CB 0.958 32.297 31.823 -0.807 0.000 0.986 97 V HN 0.150 nan 8.190 nan 0.000 0.467 98 S N 5.376 120.973 115.700 -0.172 0.000 2.549 98 S HA 0.812 5.285 4.470 0.004 0.000 0.280 98 S C -1.111 173.478 174.600 -0.019 0.000 1.109 98 S CA -0.887 57.269 58.200 -0.073 0.000 0.905 98 S CB 1.640 64.818 63.200 -0.037 0.000 1.081 98 S HN 0.428 nan 8.310 nan 0.000 0.477 99 L N 2.276 123.524 121.223 0.041 0.000 2.334 99 L HA 0.828 5.171 4.340 0.004 0.000 0.272 99 L C -0.160 176.783 176.870 0.123 0.000 1.020 99 L CA -0.588 54.328 54.840 0.126 0.000 0.812 99 L CB 2.085 44.252 42.059 0.179 0.000 1.264 99 L HN 1.027 nan 8.230 nan 0.000 0.439 100 S N 0.754 116.548 115.700 0.157 0.000 2.566 100 S HA 0.736 5.208 4.470 0.004 0.000 0.273 100 S C -0.854 173.842 174.600 0.160 0.000 1.157 100 S CA -0.823 57.456 58.200 0.133 0.000 0.938 100 S CB 1.783 65.043 63.200 0.099 0.000 1.087 100 S HN 0.721 nan 8.310 nan 0.000 0.474 101 A N 2.680 125.574 122.820 0.122 0.000 2.269 101 A HA 0.706 5.029 4.320 0.004 0.000 0.302 101 A C 0.085 177.750 177.584 0.135 0.000 1.266 101 A CA -0.443 51.661 52.037 0.113 0.000 0.894 101 A CB 0.134 19.177 19.000 0.072 0.000 1.147 101 A HN 0.857 nan 8.150 nan 0.000 0.537 102 E N 0.691 121.018 120.200 0.211 0.000 2.299 102 E HA 0.394 4.747 4.350 0.004 0.000 0.260 102 E C 1.005 177.736 176.600 0.218 0.000 0.944 102 E CA -0.076 56.436 56.400 0.187 0.000 0.815 102 E CB 1.459 31.255 29.700 0.160 0.000 1.252 102 E HN 0.713 nan 8.360 nan 0.000 0.418 103 T N -1.491 113.143 114.554 0.134 0.000 2.777 103 T HA 0.056 4.408 4.350 0.004 0.000 0.266 103 T C 0.754 175.523 174.700 0.114 0.000 1.040 103 T CA 0.720 62.894 62.100 0.124 0.000 1.141 103 T CB 0.062 68.960 68.868 0.050 0.000 0.868 103 T HN 0.404 nan 8.240 nan 0.000 0.444 104 A N 0.739 123.516 122.820 -0.073 0.000 2.532 104 A HA 0.638 4.960 4.320 0.004 0.000 0.290 104 A C -0.691 176.573 177.584 -0.534 0.000 1.143 104 A CA -0.878 50.856 52.037 -0.504 0.000 0.728 104 A CB 0.882 19.707 19.000 -0.291 0.000 1.317 104 A HN 0.155 nan 8.150 nan 0.000 0.414 105 N N 1.745 119.956 118.700 -0.814 0.000 2.434 105 N HA 0.014 4.756 4.740 0.004 0.000 0.273 105 N C -0.674 174.839 175.510 0.006 0.000 1.210 105 N CA 0.074 52.995 53.050 -0.214 0.000 0.992 105 N CB -0.255 38.122 38.487 -0.184 0.000 1.355 105 N HN 0.476 nan 8.380 nan 0.000 0.495 106 N N 1.430 120.190 118.700 0.100 0.000 2.575 106 N HA 0.019 4.762 4.740 0.004 0.000 0.275 106 N C -0.590 174.898 175.510 -0.037 0.000 1.202 106 N CA -0.020 52.971 53.050 -0.098 0.000 0.945 106 N CB 0.214 38.536 38.487 -0.276 0.000 1.247 106 N HN 0.232 nan 8.380 nan 0.000 0.510 107 S N 1.522 117.298 115.700 0.127 0.000 2.488 107 S HA 0.018 4.490 4.470 0.004 0.000 0.278 107 S C 1.440 176.080 174.600 0.067 0.000 1.259 107 S CA -0.521 57.762 58.200 0.138 0.000 1.061 107 S CB 0.549 63.844 63.200 0.159 0.000 0.910 107 S HN 0.552 nan 8.310 nan 0.000 0.491 108 N N 2.675 121.408 118.700 0.055 0.000 2.387 108 N HA 0.149 4.892 4.740 0.004 0.000 0.176 108 N C 1.056 176.591 175.510 0.041 0.000 1.022 108 N CA 0.628 53.695 53.050 0.028 0.000 0.883 108 N CB -0.595 37.893 38.487 0.001 0.000 1.019 108 N HN 0.759 nan 8.380 nan 0.000 0.435 109 G N -0.188 108.658 108.800 0.076 0.000 2.212 109 G HA2 -0.224 3.739 3.960 0.004 0.000 0.255 109 G HA3 -0.224 3.739 3.960 0.004 0.000 0.255 109 G C -0.427 174.470 174.900 -0.004 0.000 1.062 109 G CA 0.194 45.360 45.100 0.110 0.000 0.815 109 G HN 0.351 nan 8.290 nan 0.000 0.497 110 V N 0.974 120.849 119.914 -0.064 0.000 2.529 110 V HA 0.151 4.273 4.120 0.004 0.000 0.292 110 V C 0.920 176.722 176.094 -0.487 0.000 1.028 110 V CA -0.014 62.177 62.300 -0.182 0.000 1.074 110 V CB 1.492 33.257 31.823 -0.097 0.000 0.958 110 V HN 0.421 nan 8.190 nan 0.000 0.481 111 D N 5.046 125.067 120.400 -0.632 0.000 2.455 111 D HA 0.079 4.722 4.640 0.004 0.000 0.234 111 D C 1.223 177.253 176.300 -0.450 0.000 1.224 111 D CA -0.122 53.281 54.000 -0.994 0.000 0.999 111 D CB 0.485 40.951 40.800 -0.558 0.000 1.072 111 D HN 0.610 nan 8.370 nan 0.000 0.514 112 I N 0.380 120.762 120.570 -0.312 0.000 2.439 112 I HA -0.126 4.046 4.170 0.004 0.000 0.251 112 I C 1.558 177.684 176.117 0.015 0.000 1.139 112 I CA 0.387 61.651 61.300 -0.060 0.000 1.438 112 I CB -0.163 37.854 38.000 0.028 0.000 1.085 112 I HN 0.019 nan 8.210 nan 0.000 0.427 113 N N 1.829 120.587 118.700 0.097 0.000 2.216 113 N HA -0.099 4.644 4.740 0.004 0.000 0.183 113 N C 1.421 176.962 175.510 0.052 0.000 1.017 113 N CA 1.331 54.446 53.050 0.108 0.000 0.861 113 N CB -0.369 38.229 38.487 0.184 0.000 0.986 113 N HN 0.572 nan 8.380 nan 0.000 0.428 114 N N -0.114 118.605 118.700 0.032 0.000 2.436 114 N HA 0.044 4.786 4.740 0.004 0.000 0.178 114 N C 1.157 176.662 175.510 -0.008 0.000 1.026 114 N CA 0.488 53.548 53.050 0.016 0.000 0.880 114 N CB 0.555 39.057 38.487 0.024 0.000 1.061 114 N HN 0.108 nan 8.380 nan 0.000 0.434 115 G N -0.103 108.673 108.800 -0.041 0.000 3.107 115 G HA2 0.545 4.508 3.960 0.004 0.000 0.232 115 G HA3 0.545 4.508 3.960 0.004 0.000 0.232 115 G C -0.493 174.381 174.900 -0.043 0.000 1.339 115 G CA -0.192 44.883 45.100 -0.042 0.000 1.033 115 G HN 0.033 nan 8.290 nan 0.000 0.567 116 S N -1.878 113.797 115.700 -0.040 0.000 2.738 116 S HA 0.863 5.335 4.470 0.004 0.000 0.284 116 S C 0.423 174.996 174.600 -0.046 0.000 1.146 116 S CA 0.443 58.623 58.200 -0.034 0.000 0.997 116 S CB 1.171 64.357 63.200 -0.023 0.000 1.081 116 S HN 2.081 nan 8.310 nan 0.000 0.553 117 G N -0.789 107.990 108.800 -0.035 0.000 2.462 117 G HA2 0.020 3.983 3.960 0.004 0.000 0.685 117 G HA3 0.020 3.983 3.960 0.004 0.000 0.685 117 G C -1.568 173.314 174.900 -0.030 0.000 1.295 117 G CA -0.738 44.340 45.100 -0.036 0.000 0.941 117 G HN 0.836 nan 8.290 nan 0.000 0.554 118 V N 0.653 120.552 119.914 -0.026 0.000 2.370 118 V HA 0.603 4.725 4.120 0.004 0.000 0.283 118 V C 0.367 176.457 176.094 -0.007 0.000 1.023 118 V CA -0.630 61.660 62.300 -0.016 0.000 0.857 118 V CB 1.285 33.097 31.823 -0.018 0.000 0.985 118 V HN 0.999 nan 8.190 nan 0.000 0.443 119 L N 6.436 127.668 121.223 0.015 0.000 2.290 119 L HA 0.489 4.832 4.340 0.004 0.000 0.284 119 L C -0.070 176.843 176.870 0.072 0.000 1.078 119 L CA 0.346 55.216 54.840 0.051 0.000 0.815 119 L CB 0.497 42.617 42.059 0.101 0.000 1.162 119 L HN 0.571 nan 8.230 nan 0.000 0.435 120 K N 4.486 124.935 120.400 0.082 0.000 2.292 120 K HA 0.730 5.053 4.320 0.004 0.000 0.257 120 K C -1.691 175.031 176.600 0.203 0.000 0.940 120 K CA -0.789 55.566 56.287 0.113 0.000 0.811 120 K CB 2.553 35.058 32.500 0.008 0.000 1.120 120 K HN 0.437 nan 8.250 nan 0.000 0.428 121 V N 3.489 123.591 119.914 0.313 0.000 2.697 121 V HA 0.153 4.276 4.120 0.004 0.000 0.300 121 V C -1.090 175.183 176.094 0.298 0.000 1.115 121 V CA -0.830 61.651 62.300 0.302 0.000 0.912 121 V CB 1.389 33.345 31.823 0.223 0.000 1.024 121 V HN 1.052 nan 8.190 nan 0.000 0.431 122 C N 6.999 126.368 119.300 0.115 0.000 2.593 122 C HA 0.558 5.021 4.460 0.004 0.000 0.409 122 C C 1.223 176.216 174.990 0.005 0.000 1.304 122 C CA 0.418 59.288 59.018 -0.245 0.000 2.007 122 C CB -0.342 27.171 27.740 -0.379 0.000 2.614 122 C HN 0.978 nan 8.230 nan 0.000 0.585 123 F N 1.347 121.237 119.950 -0.099 0.000 2.784 123 F HA 0.504 5.034 4.527 0.004 0.000 0.316 123 F C 0.086 175.853 175.800 -0.056 0.000 1.026 123 F CA -0.299 57.662 58.000 -0.065 0.000 1.188 123 F CB -0.079 38.875 39.000 -0.076 0.000 0.999 123 F HN 0.360 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 5.164 4.640 0.004 0.000 0.232 124 D C -1.214 174.881 176.300 -0.341 0.000 1.160 124 D CA -0.311 53.496 54.000 -0.322 0.000 0.858 124 D CB 2.762 43.431 40.800 -0.218 0.000 1.610 124 D HN 0.128 nan 8.370 nan 0.000 0.481 125 I N 2.330 122.745 120.570 -0.258 0.000 2.390 125 I HA 0.288 4.461 4.170 0.004 0.000 0.283 125 I C -0.465 175.493 176.117 -0.264 0.000 1.016 125 I CA -0.840 60.238 61.300 -0.370 0.000 1.151 125 I CB 1.790 39.541 38.000 -0.414 0.000 1.293 125 I HN -0.018 nan 8.210 nan 0.000 0.458 126 V N 5.187 124.952 119.914 -0.247 0.000 2.333 126 V HA 0.296 4.419 4.120 0.004 0.000 0.274 126 V C 0.288 176.291 176.094 -0.151 0.000 1.028 126 V CA -0.374 61.830 62.300 -0.159 0.000 0.851 126 V CB 1.315 33.069 31.823 -0.115 0.000 1.000 126 V HN 0.688 nan 8.190 nan 0.000 0.456 127 T N 4.168 118.648 114.554 -0.123 0.000 2.743 127 T HA 0.514 4.866 4.350 0.004 0.000 0.293 127 T C 0.394 175.055 174.700 -0.065 0.000 0.945 127 T CA -0.377 61.666 62.100 -0.094 0.000 1.030 127 T CB 0.974 69.792 68.868 -0.083 0.000 0.912 127 T HN 0.864 nan 8.240 nan 0.000 0.483 128 T N -0.093 114.431 114.554 -0.049 0.000 2.940 128 T HA 0.802 5.154 4.350 0.004 0.000 0.288 128 T C 0.354 175.039 174.700 -0.025 0.000 1.045 128 T CA -0.864 61.214 62.100 -0.036 0.000 1.018 128 T CB 1.698 70.547 68.868 -0.031 0.000 1.151 128 T HN 0.556 nan 8.240 nan 0.000 0.529 129 S N -0.329 115.359 115.700 -0.021 0.000 2.786 129 S HA 0.690 5.163 4.470 0.004 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 63.713 63.200 -0.015 0.000 1.325 129 S HN 1.083 nan 8.310 nan 0.000 0.576 130 G N 0.150 108.944 108.800 -0.008 0.000 2.430 130 G HA2 0.041 4.004 3.960 0.004 0.000 0.216 130 G HA3 0.041 4.004 3.960 0.004 0.000 0.216 130 G C 1.323 176.218 174.900 -0.007 0.000 1.146 130 G CA 1.281 46.377 45.100 -0.006 0.000 0.793 130 G HN 0.891 nan 8.290 nan 0.000 0.537 131 T N -2.313 112.236 114.554 -0.009 0.000 2.904 131 T HA 0.478 4.830 4.350 0.004 0.000 0.243 131 T C 1.376 176.068 174.700 -0.013 0.000 1.024 131 T CA 1.111 63.205 62.100 -0.010 0.000 1.158 131 T CB 0.203 69.066 68.868 -0.010 0.000 0.867 131 T HN 0.395 nan 8.240 nan 0.000 0.429 132 G N 0.693 109.483 108.800 -0.017 0.000 3.107 132 G HA2 0.565 4.527 3.960 0.004 0.000 0.233 132 G HA3 0.565 4.527 3.960 0.004 0.000 0.233 132 G C -1.404 173.480 174.900 -0.028 0.000 1.168 132 G CA -0.448 44.639 45.100 -0.022 0.000 0.801 132 G HN 0.343 nan 8.290 nan 0.000 0.605 133 V N 1.206 121.099 119.914 -0.035 0.000 2.509 133 V HA 0.384 4.506 4.120 0.004 0.000 0.284 133 V C 1.437 177.508 176.094 -0.038 0.000 1.047 133 V CA 0.475 62.749 62.300 -0.043 0.000 0.952 133 V CB 1.061 32.851 31.823 -0.055 0.000 0.988 133 V HN 1.013 nan 8.190 nan 0.000 0.469 134 T N 0.173 114.703 114.554 -0.039 0.000 2.988 134 T HA 0.156 4.509 4.350 0.004 0.000 0.240 134 T C 0.663 175.340 174.700 -0.038 0.000 1.014 134 T CA 0.592 62.671 62.100 -0.035 0.000 1.155 134 T CB 0.232 69.082 68.868 -0.030 0.000 0.872 134 T HN 0.791 nan 8.240 nan 0.000 0.440 135 S N 0.087 115.759 115.700 -0.048 0.000 2.556 135 S HA 0.645 5.117 4.470 0.004 0.000 0.271 135 S C -1.304 173.257 174.600 -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 0.266 nan 8.310 nan 0.000 0.468 136 T N 1.896 116.414 114.554 -0.061 0.000 2.879 136 T HA 0.575 4.927 4.350 0.004 0.000 0.290 136 T C -1.094 173.571 174.700 -0.058 0.000 0.993 136 T CA -0.704 61.356 62.100 -0.067 0.000 0.975 136 T CB 1.376 70.209 68.868 -0.058 0.000 0.981 136 T HN 0.719 nan 8.240 nan 0.000 0.439 137 K N 4.160 124.516 120.400 -0.074 0.000 2.502 137 K HA 0.510 4.832 4.320 0.004 0.000 0.254 137 K C -2.931 173.635 176.600 -0.058 0.000 0.947 137 K CA -2.225 54.026 56.287 -0.060 0.000 0.834 137 K CB 1.521 33.982 32.500 -0.066 0.000 1.112 137 K HN 0.236 nan 8.250 nan 0.000 0.427 138 P HA 0.170 nan 4.420 nan 0.000 0.281 138 P C -0.141 177.156 177.300 -0.005 0.000 1.249 138 P CA -0.644 62.454 63.100 -0.003 0.000 0.810 138 P CB 0.611 32.326 31.700 0.026 0.000 1.008 139 I N 1.680 122.255 120.570 0.009 0.000 2.692 139 I HA 0.011 4.183 4.170 0.004 0.000 0.284 139 I C 1.045 177.176 176.117 0.024 0.000 1.159 139 I CA -0.169 61.144 61.300 0.021 0.000 1.423 139 I CB 0.707 38.729 38.000 0.037 0.000 1.380 139 I HN 0.127 nan 8.210 nan 0.000 0.580 140 V N 7.228 127.153 119.914 0.019 0.000 2.763 140 V HA -0.050 4.072 4.120 0.004 0.000 0.306 140 V C 0.466 176.568 176.094 0.012 0.000 1.059 140 V CA 0.009 62.316 62.300 0.012 0.000 1.138 140 V CB 0.755 32.585 31.823 0.011 0.000 0.940 140 V HN 0.725 nan 8.190 nan 0.000 0.489 141 Q N 4.208 124.008 119.800 -0.000 0.000 2.509 141 Q HA 0.283 4.625 4.340 0.004 0.000 0.230 141 Q C -0.268 175.729 176.000 -0.006 0.000 1.089 141 Q CA -0.278 55.521 55.803 -0.006 0.000 0.901 141 Q CB 0.882 29.607 28.738 -0.023 0.000 1.208 141 Q HN 0.790 nan 8.270 nan 0.000 0.529 142 T N 1.514 116.068 114.554 0.001 0.000 2.817 142 T HA 0.104 4.456 4.350 0.004 0.000 0.295 142 T C 0.290 174.986 174.700 -0.005 0.000 0.958 142 T CA 0.114 62.215 62.100 0.001 0.000 1.157 142 T CB 0.425 69.298 68.868 0.009 0.000 0.898 142 T HN 0.263 nan 8.240 nan 0.000 0.536 143 S N 3.358 119.054 115.700 -0.006 0.000 2.475 143 S HA 0.247 4.719 4.470 0.004 0.000 0.249 143 S C 0.390 174.987 174.600 -0.005 0.000 1.298 143 S CA -0.817 57.378 58.200 -0.009 0.000 1.125 143 S CB 0.405 63.598 63.200 -0.011 0.000 1.054 143 S HN 0.698 nan 8.310 nan 0.000 0.484 144 T N 4.494 119.046 114.554 -0.004 0.000 2.752 144 T HA 0.404 4.757 4.350 0.004 0.000 0.295 144 T C -0.021 174.678 174.700 -0.002 0.000 0.923 144 T CA 0.032 62.131 62.100 -0.001 0.000 1.112 144 T CB -0.113 68.757 68.868 0.002 0.000 0.884 144 T HN 0.339 nan 8.240 nan 0.000 0.525 145 L N 2.316 123.538 121.223 -0.001 0.000 2.309 145 L HA 0.493 4.836 4.340 0.004 0.000 0.261 145 L C 1.061 177.931 176.870 0.000 0.000 1.021 145 L CA -0.869 53.971 54.840 -0.001 0.000 0.823 145 L CB 2.014 44.071 42.059 -0.003 0.000 1.366 145 L HN 0.411 nan 8.230 nan 0.000 0.423 146 D N -0.558 119.842 120.400 0.001 0.000 2.527 146 D HA 0.052 4.694 4.640 0.004 0.000 0.249 146 D C 0.083 176.382 176.300 -0.001 0.000 1.029 146 D CA 0.806 54.806 54.000 0.001 0.000 0.951 146 D CB 0.840 41.642 40.800 0.003 0.000 1.093 146 D HN 0.293 nan 8.370 nan 0.000 0.464 147 S N -0.524 115.175 115.700 -0.002 0.000 2.547 147 S HA 0.615 5.087 4.470 0.004 0.000 0.281 147 S C -1.035 173.562 174.600 -0.005 0.000 1.118 147 S CA -0.690 57.507 58.200 -0.004 0.000 0.947 147 S CB 0.726 63.924 63.200 -0.004 0.000 1.053 147 S HN 0.101 nan 8.310 nan 0.000 0.482 148 I N 3.366 123.931 120.570 -0.007 0.000 2.406 148 I HA 0.358 4.530 4.170 0.004 0.000 0.290 148 I C -0.272 175.839 176.117 -0.010 0.000 0.999 148 I CA -0.426 60.869 61.300 -0.008 0.000 1.124 148 I CB 2.162 40.157 38.000 -0.009 0.000 1.289 148 I HN 0.491 nan 8.210 nan 0.000 0.441 149 S N 5.472 121.166 115.700 -0.009 0.000 2.457 149 S HA 0.364 4.837 4.470 0.004 0.000 0.216 149 S C -0.377 174.216 174.600 -0.011 0.000 1.392 149 S CA -0.394 57.800 58.200 -0.010 0.000 1.102 149 S CB 0.952 64.147 63.200 -0.009 0.000 1.114 149 S HN 0.378 nan 8.310 nan 0.000 0.484 150 V N 2.993 122.900 119.914 -0.012 0.000 2.881 150 V HA 0.469 4.591 4.120 0.004 0.000 0.316 150 V C 0.146 176.232 176.094 -0.013 0.000 1.070 150 V CA -0.661 61.632 62.300 -0.012 0.000 0.976 150 V CB 1.960 33.776 31.823 -0.012 0.000 1.038 150 V HN 0.671 nan 8.190 nan 0.000 0.446 151 N N 1.942 120.635 118.700 -0.012 0.000 2.322 151 N HA 0.141 4.884 4.740 0.004 0.000 0.186 151 N C -0.505 174.997 175.510 -0.013 0.000 1.037 151 N CA 0.647 53.689 53.050 -0.013 0.000 0.869 151 N CB 0.352 38.832 38.487 -0.011 0.000 1.036 151 N HN 0.721 nan 8.380 nan 0.000 0.439 152 D N -0.503 119.890 120.400 -0.012 0.000 2.490 152 D HA 0.504 5.146 4.640 0.004 0.000 0.232 152 D C -0.823 175.471 176.300 -0.011 0.000 1.053 152 D CA -0.370 53.623 54.000 -0.011 0.000 0.914 152 D CB 2.737 43.530 40.800 -0.010 0.000 1.431 152 D HN -0.098 nan 8.370 nan 0.000 0.483 153 M N 0.525 120.118 119.600 -0.011 0.000 2.421 153 M HA 0.469 4.951 4.480 0.004 0.000 0.287 153 M C -1.840 174.455 176.300 -0.009 0.000 1.183 153 M CA -0.241 55.053 55.300 -0.010 0.000 0.916 153 M CB 2.359 34.953 32.600 -0.011 0.000 1.701 153 M HN 0.324 nan 8.290 nan 0.000 0.470 154 T N 3.305 117.854 114.554 -0.009 0.000 2.890 154 T HA 0.575 4.928 4.350 0.004 0.000 0.295 154 T C -1.113 173.583 174.700 -0.008 0.000 0.993 154 T CA -0.511 61.584 62.100 -0.008 0.000 0.979 154 T CB 1.428 70.292 68.868 -0.008 0.000 0.967 154 T HN 0.428 nan 8.240 nan 0.000 0.441 155 V N 3.299 123.209 119.914 -0.007 0.000 2.435 155 V HA 0.384 4.506 4.120 0.004 0.000 0.290 155 V C 1.210 177.301 176.094 -0.006 0.000 1.030 155 V CA -0.497 61.798 62.300 -0.007 0.000 0.881 155 V CB 1.710 33.529 31.823 -0.006 0.000 0.983 155 V HN 1.056 nan 8.190 nan 0.000 0.445 156 S N 2.328 118.024 115.700 -0.007 0.000 2.503 156 S HA 0.210 4.683 4.470 0.004 0.000 0.215 156 S C 1.066 175.663 174.600 -0.005 0.000 1.003 156 S CA 0.407 58.603 58.200 -0.007 0.000 0.910 156 S CB 0.536 63.731 63.200 -0.008 0.000 0.790 156 S HN 0.860 nan 8.310 nan 0.000 0.514 157 G N 0.793 109.590 108.800 -0.004 0.000 2.694 157 G HA2 0.654 4.617 3.960 0.004 0.000 0.212 157 G HA3 0.654 4.617 3.960 0.004 0.000 0.212 157 G C -0.511 174.388 174.900 -0.001 0.000 2.030 157 G CA -0.175 44.923 45.100 -0.003 0.000 0.731 157 G HN 0.427 nan 8.290 nan 0.000 0.795 158 S N -1.033 114.666 115.700 -0.001 0.000 2.570 158 S HA 0.558 5.030 4.470 0.004 0.000 0.270 158 S C -1.344 173.256 174.600 -0.000 0.000 1.149 158 S CA -0.420 57.780 58.200 0.000 0.000 0.837 158 S CB 1.792 64.993 63.200 0.002 0.000 1.124 158 S HN 0.398 nan 8.310 nan 0.000 0.465 159 I N 1.854 122.424 120.570 -0.000 0.000 2.378 159 I HA 0.337 4.510 4.170 0.004 0.000 0.291 159 I C -0.740 175.377 176.117 -0.000 0.000 0.992 159 I CA -0.538 60.761 61.300 -0.001 0.000 1.154 159 I CB 1.457 39.455 38.000 -0.003 0.000 1.315 159 I HN 0.511 nan 8.210 nan 0.000 0.448 160 D N 6.584 126.984 120.400 0.001 0.000 2.313 160 D HA 0.386 5.029 4.640 0.004 0.000 0.239 160 D C -0.536 175.764 176.300 -0.001 0.000 1.142 160 D CA -0.212 53.789 54.000 0.002 0.000 0.847 160 D CB 1.054 41.857 40.800 0.004 0.000 1.082 160 D HN 0.306 nan 8.370 nan 0.000 0.480 161 V N 2.024 121.937 119.914 -0.002 0.000 2.667 161 V HA 0.732 4.855 4.120 0.004 0.000 0.308 161 V C -2.421 173.669 176.094 -0.006 0.000 1.048 161 V CA -2.318 59.978 62.300 -0.006 0.000 0.928 161 V CB 1.307 33.124 31.823 -0.010 0.000 1.004 161 V HN 0.406 nan 8.190 nan 0.000 0.444 162 P HA 0.290 nan 4.420 nan 0.000 0.265 162 P C -0.624 176.669 177.300 -0.013 0.000 1.222 162 P CA 0.096 63.191 63.100 -0.009 0.000 0.767 162 P CB 0.643 32.334 31.700 -0.015 0.000 0.801 163 V N 5.094 125.010 119.914 0.004 0.000 2.394 163 V HA 0.325 4.447 4.120 0.004 0.000 0.282 163 V C 0.115 176.233 176.094 0.040 0.000 1.031 163 V CA -0.334 61.976 62.300 0.016 0.000 0.881 163 V CB 1.311 33.150 31.823 0.026 0.000 0.982 163 V HN 0.405 nan 8.190 nan 0.000 0.451 164 Q N 2.418 122.255 119.800 0.061 0.000 2.340 164 Q HA 0.661 5.004 4.340 0.004 0.000 0.268 164 Q C -0.243 175.968 176.000 0.351 0.000 1.031 164 Q CA -0.395 55.504 55.803 0.161 0.000 0.804 164 Q CB 2.320 31.104 28.738 0.078 0.000 1.286 164 Q HN 0.959 nan 8.270 nan 0.000 0.448 165 T N -0.302 114.436 114.554 0.306 0.000 2.856 165 T HA 0.831 5.183 4.350 0.004 0.000 0.283 165 T C -1.034 173.687 174.700 0.034 0.000 1.008 165 T CA -0.848 61.375 62.100 0.205 0.000 0.997 165 T CB 1.197 70.126 68.868 0.103 0.000 0.992 165 T HN 0.394 nan 8.240 nan 0.000 0.454 166 L N 1.548 122.640 121.223 -0.217 0.000 2.482 166 L HA 0.669 5.012 4.340 0.004 0.000 0.263 166 L C -0.956 175.772 176.870 -0.236 0.000 0.957 166 L CA -0.216 54.388 54.840 -0.394 0.000 0.836 166 L CB 2.642 44.059 42.059 -1.069 0.000 1.324 166 L HN 0.918 nan 8.230 nan 0.000 0.406 167 T N 3.914 118.387 114.554 -0.135 0.000 2.842 167 T HA 0.543 4.895 4.350 0.004 0.000 0.308 167 T C -0.710 173.963 174.700 -0.045 0.000 1.041 167 T CA -0.339 61.727 62.100 -0.058 0.000 0.964 167 T CB 1.052 69.906 68.868 -0.023 0.000 0.972 167 T HN 0.299 nan 8.240 nan 0.000 0.460 168 V N 3.906 123.801 119.914 -0.031 0.000 2.370 168 V HA 0.280 4.403 4.120 0.004 0.000 0.279 168 V C 0.302 176.421 176.094 0.042 0.000 1.029 168 V CA -0.790 61.511 62.300 0.002 0.000 0.870 168 V CB 1.411 33.232 31.823 -0.004 0.000 0.984 168 V HN 0.726 nan 8.190 nan 0.000 0.451 169 E N 3.983 124.214 120.200 0.051 0.000 1.856 169 E HA 0.275 4.628 4.350 0.004 0.000 0.263 169 E C 1.225 177.872 176.600 0.078 0.000 1.137 169 E CA -0.006 56.432 56.400 0.063 0.000 1.007 169 E CB 1.081 30.810 29.700 0.049 0.000 1.117 169 E HN 0.773 nan 8.360 nan 0.000 0.438 170 A N 2.467 125.340 122.820 0.087 0.000 1.958 170 A HA -0.020 4.303 4.320 0.004 0.000 0.221 170 A C 1.222 178.860 177.584 0.091 0.000 1.178 170 A CA 1.591 53.685 52.037 0.095 0.000 0.642 170 A CB -0.396 18.670 19.000 0.111 0.000 0.816 170 A HN 0.717 nan 8.150 nan 0.000 0.453 171 G N -3.169 105.672 108.800 0.068 0.000 2.479 171 G HA2 0.219 4.182 3.960 0.004 0.000 0.686 171 G HA3 0.219 4.182 3.960 0.004 0.000 0.686 171 G C -0.044 174.855 174.900 -0.001 0.000 1.295 171 G CA 0.158 45.283 45.100 0.042 0.000 0.922 171 G HN 1.017 nan 8.290 nan 0.000 0.582 172 N N -1.492 117.187 118.700 -0.034 0.000 2.857 172 N HA -0.056 4.686 4.740 0.004 0.000 0.242 172 N C 1.614 177.066 175.510 -0.098 0.000 0.983 172 N CA 3.371 56.362 53.050 -0.097 0.000 0.934 172 N CB -0.967 37.413 38.487 -0.178 0.000 1.115 172 N HN 2.576 nan 8.380 nan 0.000 0.593 173 G N -1.754 107.019 108.800 -0.044 0.000 2.145 173 G HA2 -0.080 3.883 3.960 0.004 0.000 0.145 173 G HA3 -0.080 3.883 3.960 0.004 0.000 0.145 173 G C -0.580 174.330 174.900 0.017 0.000 1.017 173 G CA -0.113 44.975 45.100 -0.020 0.000 0.682 173 G HN 0.378 nan 8.290 nan 0.000 0.504 174 L N 0.751 121.999 121.223 0.042 0.000 2.317 174 L HA 0.862 5.204 4.340 0.004 0.000 0.281 174 L C -0.123 176.828 176.870 0.136 0.000 1.024 174 L CA -0.764 54.142 54.840 0.110 0.000 0.810 174 L CB 1.868 44.011 42.059 0.139 0.000 1.240 174 L HN 0.260 nan 8.230 nan 0.000 0.427 175 Q N 4.344 124.258 119.800 0.191 0.000 2.337 175 Q HA 0.616 4.959 4.340 0.004 0.000 0.270 175 Q C -1.999 174.123 176.000 0.205 0.000 1.043 175 Q CA -0.655 55.263 55.803 0.192 0.000 0.794 175 Q CB 1.695 30.567 28.738 0.223 0.000 1.281 175 Q HN 0.720 nan 8.270 nan 0.000 0.446 176 L N 3.168 124.463 121.223 0.120 0.000 2.343 176 L HA 0.403 4.746 4.340 0.004 0.000 0.278 176 L C -0.495 176.402 176.870 0.045 0.000 0.996 176 L CA -0.694 54.160 54.840 0.023 0.000 0.831 176 L CB 1.957 43.993 42.059 -0.038 0.000 1.232 176 L HN 0.487 nan 8.230 nan 0.000 0.413 177 Q N 4.418 124.268 119.800 0.082 0.000 2.465 177 Q HA 0.414 4.757 4.340 0.004 0.000 0.237 177 Q C -1.207 174.814 176.000 0.035 0.000 1.051 177 Q CA -0.668 55.202 55.803 0.111 0.000 0.874 177 Q CB 1.213 30.142 28.738 0.319 0.000 1.207 177 Q HN 0.517 nan 8.270 nan 0.000 0.508 178 L N 2.354 123.575 121.223 -0.003 0.000 2.312 178 L HA 0.436 4.779 4.340 0.004 0.000 0.281 178 L C 0.314 177.279 176.870 0.158 0.000 1.070 178 L CA 0.074 54.953 54.840 0.066 0.000 0.805 178 L CB 1.662 43.747 42.059 0.043 0.000 1.174 178 L HN 0.350 nan 8.230 nan 0.000 0.434 179 T N 2.517 117.180 114.554 0.182 0.000 3.068 179 T HA 0.223 4.576 4.350 0.004 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 0.446 69.364 68.868 0.083 0.000 1.060 179 T HN 0.379 nan 8.240 nan 0.000 0.513 180 K N 3.272 123.755 120.400 0.138 0.000 2.258 180 K HA 0.344 4.667 4.320 0.004 0.000 0.284 180 K C -0.491 176.065 176.600 -0.074 0.000 1.051 180 K CA -0.434 55.796 56.287 -0.095 0.000 0.923 180 K CB 0.488 32.711 32.500 -0.462 0.000 1.046 180 K HN 0.362 nan 8.250 nan 0.000 0.474 181 K N 3.346 123.701 120.400 -0.075 0.000 2.397 181 K HA 0.123 4.446 4.320 0.004 0.000 0.253 181 K C -0.356 176.214 176.600 -0.050 0.000 0.932 181 K CA -0.770 55.490 56.287 -0.045 0.000 0.795 181 K CB 1.426 33.914 32.500 -0.021 0.000 1.159 181 K HN 0.817 nan 8.250 nan 0.000 0.424 182 N N 2.483 121.157 118.700 -0.045 0.000 2.741 182 N HA -0.248 4.495 4.740 0.004 0.000 0.251 182 N C -0.755 174.718 175.510 -0.060 0.000 1.112 182 N CA 1.199 54.223 53.050 -0.043 0.000 0.750 182 N CB -1.051 37.419 38.487 -0.030 0.000 1.119 182 N HN 0.963 nan 8.380 nan 0.000 0.561 183 N N -1.951 116.694 118.700 -0.092 0.000 2.714 183 N HA -0.259 4.484 4.740 0.004 0.000 0.250 183 N C -0.040 175.410 175.510 -0.100 0.000 1.117 183 N CA 1.462 54.439 53.050 -0.122 0.000 0.719 183 N CB -0.949 37.481 38.487 -0.095 0.000 1.081 183 N HN 0.765 nan 8.380 nan 0.000 0.557 184 D N -0.423 119.930 120.400 -0.079 0.000 3.093 184 D HA 0.180 4.823 4.640 0.004 0.000 0.206 184 D C -0.030 176.272 176.300 0.003 0.000 1.512 184 D CA -0.209 53.776 54.000 -0.024 0.000 1.420 184 D CB 0.100 40.889 40.800 -0.019 0.000 1.166 184 D HN 0.076 nan 8.370 nan 0.000 0.285 185 L N 2.339 123.585 121.223 0.039 0.000 2.360 185 L HA 0.482 4.825 4.340 0.004 0.000 0.276 185 L C -1.175 175.580 176.870 -0.191 0.000 1.121 185 L CA -0.019 54.807 54.840 -0.022 0.000 0.845 185 L CB 1.110 43.203 42.059 0.056 0.000 1.143 185 L HN 0.000 nan 8.230 nan 0.000 0.452 186 V N 6.847 126.521 119.914 -0.401 0.000 2.577 186 V HA 0.436 4.559 4.120 0.004 0.000 0.303 186 V C -0.092 175.827 176.094 -0.291 0.000 1.042 186 V CA -0.538 61.532 62.300 -0.385 0.000 0.872 186 V CB 1.590 33.071 31.823 -0.571 0.000 0.998 186 V HN 0.574 nan 8.190 nan 0.000 0.423 187 I N 4.868 125.372 120.570 -0.110 0.000 2.330 187 I HA 0.422 4.595 4.170 0.004 0.000 0.289 187 I C -0.429 175.673 176.117 -0.025 0.000 1.001 187 I CA -0.710 60.554 61.300 -0.061 0.000 1.193 187 I CB 1.803 39.773 38.000 -0.049 0.000 1.345 187 I HN 0.326 nan 8.210 nan 0.000 0.461 188 V N 7.001 126.891 119.914 -0.040 0.000 2.407 188 V HA 0.419 4.541 4.120 0.004 0.000 0.278 188 V C 0.199 176.117 176.094 -0.293 0.000 1.037 188 V CA -0.693 61.527 62.300 -0.132 0.000 0.900 188 V CB 1.224 32.958 31.823 -0.148 0.000 0.983 188 V HN 0.665 nan 8.190 nan 0.000 0.459 189 R N 3.655 123.986 120.500 -0.281 0.000 2.338 189 R HA 0.557 4.899 4.340 0.004 0.000 0.317 189 R C -1.212 174.732 176.300 -0.592 0.000 0.968 189 R CA -0.369 55.499 56.100 -0.387 0.000 0.849 189 R CB 1.350 31.508 30.300 -0.236 0.000 1.128 189 R HN 0.544 nan 8.270 nan 0.000 0.448 190 F N 3.333 123.022 119.950 -0.434 0.000 2.410 190 F HA 0.380 4.909 4.527 0.003 0.000 0.348 190 F C -0.026 175.441 175.800 -0.556 0.000 1.106 190 F CA 0.068 57.901 58.000 -0.278 0.000 1.163 190 F CB 0.527 39.517 39.000 -0.015 0.000 1.129 190 F HN 0.295 nan 8.300 nan 0.000 0.516 191 F N 0.504 120.609 119.950 0.259 0.000 2.626 191 F HA 0.760 5.289 4.527 0.003 0.000 0.311 191 F C 0.477 176.358 175.800 0.136 0.000 1.088 191 F CA -0.986 57.112 58.000 0.163 0.000 0.949 191 F CB 1.636 40.695 39.000 0.099 0.000 1.322 191 F HN 0.733 nan 8.300 nan 0.000 0.461 192 G N 0.670 109.659 108.800 0.314 0.000 2.627 192 G HA2 0.148 4.110 3.960 0.004 0.000 0.214 192 G HA3 0.148 4.110 3.960 0.004 0.000 0.214 192 G C -1.293 173.683 174.900 0.127 0.000 1.331 192 G CA -0.676 44.530 45.100 0.176 0.000 0.891 192 G HN 0.877 nan 8.290 nan 0.000 0.539 193 S N -0.394 115.349 115.700 0.071 0.000 2.789 193 S HA 0.543 5.016 4.470 0.004 0.000 0.286 193 S C 0.065 174.655 174.600 -0.016 0.000 1.153 193 S CA -0.335 57.889 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 3.772 123.654 119.914 -0.054 0.000 2.572 194 V HA 0.558 4.680 4.120 0.004 0.000 0.291 194 V C 0.454 176.433 176.094 -0.192 0.000 1.039 194 V CA -0.128 62.074 62.300 -0.163 0.000 1.055 194 V CB 0.814 32.453 31.823 -0.306 0.000 0.969 194 V HN 0.957 nan 8.190 nan 0.000 0.482 195 S N 2.519 118.088 115.700 -0.217 0.000 2.536 195 S HA 0.590 5.063 4.470 0.004 0.000 0.271 195 S C -0.582 173.872 174.600 -0.243 0.000 1.134 195 S CA -1.026 57.048 58.200 -0.209 0.000 0.897 195 S CB 1.254 64.371 63.200 -0.138 0.000 1.094 195 S HN 0.873 nan 8.310 nan 0.000 0.473 196 N N -0.264 118.284 118.700 -0.254 0.000 2.610 196 N HA -0.142 4.601 4.740 0.004 0.000 0.271 196 N C -1.259 174.047 175.510 -0.340 0.000 1.146 196 N CA 0.885 53.778 53.050 -0.262 0.000 0.711 196 N CB -1.252 37.117 38.487 -0.196 0.000 0.883 196 N HN 0.817 nan 8.380 nan 0.000 0.548 197 I N 0.082 120.387 120.570 -0.442 0.000 2.841 197 I HA 0.341 4.514 4.170 0.004 0.000 0.298 197 I C -1.084 174.721 176.117 -0.520 0.000 1.304 197 I CA -0.355 60.616 61.300 -0.548 0.000 1.019 197 I CB 2.021 39.559 38.000 -0.771 0.000 1.282 197 I HN 0.226 nan 8.210 nan 0.000 0.432 198 Q N 4.431 123.941 119.800 -0.485 0.000 2.297 198 Q HA 0.509 4.852 4.340 0.004 0.000 0.268 198 Q C -1.032 174.995 176.000 0.045 0.000 1.045 198 Q CA -1.173 54.428 55.803 -0.337 0.000 0.861 198 Q CB 1.884 30.173 28.738 -0.748 0.000 1.344 198 Q HN 0.503 nan 8.270 nan 0.000 0.452 199 K N -0.264 120.224 120.400 0.147 0.000 2.412 199 K HA 0.326 4.649 4.320 0.004 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 0.244 32.810 32.500 0.111 0.000 0.935 199 K HN 0.827 nan 8.250 nan 0.000 0.475 200 G N 2.243 110.535 108.800 -0.846 0.000 2.179 200 G HA2 -0.251 3.711 3.960 0.004 0.000 0.260 200 G HA3 -0.251 3.711 3.960 0.004 0.000 0.260 200 G C -0.700 173.933 174.900 -0.445 0.000 0.977 200 G CA -0.028 44.321 45.100 -1.251 0.000 0.641 200 G HN 0.684 nan 8.290 nan 0.000 0.533 201 W N 0.904 121.999 121.300 -0.342 0.000 2.313 201 W HA 0.671 5.333 4.660 0.004 0.000 0.328 201 W C 0.639 177.092 176.519 -0.110 0.000 1.197 201 W CA -0.711 56.536 57.345 -0.163 0.000 1.235 201 W CB 0.462 29.854 29.460 -0.113 0.000 1.158 201 W HN 0.208 nan 8.180 nan 0.000 0.578 202 N N 1.394 120.162 118.700 0.112 0.000 2.399 202 N HA 0.187 4.929 4.740 0.004 0.000 0.250 202 N C -0.208 175.380 175.510 0.130 0.000 1.272 202 N CA -0.133 52.964 53.050 0.079 0.000 0.928 202 N CB 0.426 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 1.506 121.159 119.600 0.089 0.000 2.180 203 M HA 0.079 4.562 4.480 0.004 0.000 0.358 203 M C 1.393 177.777 176.300 0.141 0.000 1.233 203 M CA -0.050 55.307 55.300 0.095 0.000 1.114 203 M CB 0.982 33.626 32.600 0.073 0.000 1.594 203 M HN 0.790 nan 8.290 nan 0.000 0.467 204 S N 2.468 118.234 115.700 0.110 0.000 2.368 204 S HA -0.047 4.425 4.470 0.004 0.000 0.225 204 S C 1.163 175.842 174.600 0.132 0.000 1.030 204 S CA 0.856 59.124 58.200 0.113 0.000 0.999 204 S CB -0.596 62.639 63.200 0.058 0.000 0.844 204 S HN 0.814 nan 8.310 nan 0.000 0.459 205 G N 1.455 110.328 108.800 0.122 0.000 2.580 205 G HA2 0.413 4.376 3.960 0.004 0.000 0.225 205 G HA3 0.413 4.376 3.960 0.004 0.000 0.225 205 G C -0.215 174.806 174.900 0.201 0.000 1.521 205 G CA -0.085 45.089 45.100 0.125 0.000 1.068 205 G HN 0.422 nan 8.290 nan 0.000 0.564 206 T N -0.030 114.627 114.554 0.171 0.000 2.932 206 T HA 0.156 4.509 4.350 0.004 0.000 0.312 206 T C -0.691 174.210 174.700 0.334 0.000 1.071 206 T CA 0.197 62.422 62.100 0.208 0.000 1.128 206 T CB 0.729 69.670 68.868 0.122 0.000 0.984 206 T HN 0.307 nan 8.240 nan 0.000 0.549 207 W N 1.047 122.365 121.300 0.030 0.000 2.436 207 W HA 0.494 5.156 4.660 0.005 0.000 0.347 207 W C -0.384 176.155 176.519 0.034 0.000 1.136 207 W CA -1.216 56.151 57.345 0.037 0.000 1.286 207 W CB 0.491 29.974 29.460 0.039 0.000 1.253 207 W HN 0.353 nan 8.180 nan 0.000 0.617 208 V N 3.299 123.335 119.914 0.203 0.000 2.572 208 V HA -0.056 4.066 4.120 0.004 0.000 0.291 208 V C -0.070 176.141 176.094 0.195 0.000 1.039 208 V CA -0.354 62.030 62.300 0.139 0.000 1.055 208 V CB -0.198 31.678 31.823 0.088 0.000 0.969 208 V HN 0.354 nan 8.190 nan 0.000 0.482 209 D N 3.128 123.627 120.400 0.165 0.000 2.400 209 D HA 0.116 4.759 4.640 0.004 0.000 0.238 209 D C 1.180 177.621 176.300 0.236 0.000 1.157 209 D CA -0.126 53.987 54.000 0.188 0.000 0.889 209 D CB 0.495 41.393 40.800 0.164 0.000 1.199 209 D HN 0.441 nan 8.370 nan 0.000 0.436 210 R N 1.726 122.342 120.500 0.193 0.000 2.119 210 R HA -0.145 4.197 4.340 0.004 0.000 0.246 210 R C -0.847 175.553 176.300 0.166 0.000 1.146 210 R CA 1.446 57.645 56.100 0.165 0.000 0.962 210 R CB -0.756 29.616 30.300 0.122 0.000 0.863 210 R HN 0.423 nan 8.270 nan 0.000 0.442 211 P HA -0.083 nan 4.420 nan 0.000 0.226 211 P C 0.278 177.577 177.300 -0.002 0.000 1.153 211 P CA 1.178 64.328 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 -1.164 118.845 119.950 0.099 0.000 2.727 212 F HA 0.187 4.716 4.527 0.004 0.000 0.302 212 F C 1.199 177.108 175.800 0.181 0.000 1.097 212 F CA -0.337 57.745 58.000 0.136 0.000 1.330 212 F CB 0.065 39.141 39.000 0.128 0.000 1.084 212 F HN -0.387 nan 8.300 nan 0.000 0.578 213 R N 2.575 123.234 120.500 0.266 0.000 2.401 213 R HA 0.144 4.486 4.340 0.004 0.000 0.299 213 R C -2.298 174.108 176.300 0.175 0.000 1.064 213 R CA -1.488 54.724 56.100 0.187 0.000 1.000 213 R CB -0.066 30.322 30.300 0.147 0.000 0.973 213 R HN -0.059 nan 8.270 nan 0.000 0.438 214 P HA 0.095 nan 4.420 nan 0.000 0.276 214 P C -0.218 177.143 177.300 0.102 0.000 1.261 214 P CA -0.255 62.950 63.100 0.175 0.000 0.800 214 P CB 0.946 32.718 31.700 0.121 0.000 1.066 215 A N 0.615 123.497 122.820 0.103 0.000 1.929 215 A HA 0.281 4.603 4.320 0.004 0.000 0.216 215 A C 1.203 178.817 177.584 0.050 0.000 1.176 215 A CA 1.703 53.781 52.037 0.069 0.000 0.628 215 A CB -0.930 18.110 19.000 0.066 0.000 0.816 215 A HN 0.746 nan 8.150 nan 0.000 0.444 216 A N -1.534 121.315 122.820 0.048 0.000 2.430 216 A HA 0.580 4.902 4.320 0.004 0.000 0.300 216 A C -0.262 177.319 177.584 -0.004 0.000 1.124 216 A CA -0.224 51.827 52.037 0.023 0.000 0.766 216 A CB 0.812 19.828 19.000 0.026 0.000 1.328 216 A HN 0.916 nan 8.150 nan 0.000 0.424 217 V N 2.101 122.004 119.914 -0.018 0.000 2.434 217 V HA 0.152 4.274 4.120 0.004 0.000 0.281 217 V C -0.517 175.542 176.094 -0.058 0.000 1.005 217 V CA 0.332 62.608 62.300 -0.041 0.000 1.089 217 V CB 0.158 31.966 31.823 -0.024 0.000 0.978 217 V HN 0.712 nan 8.190 nan 0.000 0.474 218 Q N 5.066 124.799 119.800 -0.110 0.000 2.303 218 Q HA 0.381 4.724 4.340 0.004 0.000 0.257 218 Q C -0.163 175.789 176.000 -0.080 0.000 0.941 218 Q CA -0.097 55.630 55.803 -0.126 0.000 0.931 218 Q CB 1.619 30.189 28.738 -0.281 0.000 1.215 218 Q HN 0.774 nan 8.270 nan 0.000 0.437 219 S N 3.737 119.413 115.700 -0.040 0.000 2.411 219 S HA 0.369 4.841 4.470 0.004 0.000 0.304 219 S C 0.184 174.800 174.600 0.025 0.000 1.098 219 S CA -0.489 57.732 58.200 0.035 0.000 1.068 219 S CB 0.045 63.187 63.200 -0.097 0.000 1.032 219 S HN 0.362 nan 8.310 nan 0.000 0.511 220 L N 3.863 125.149 121.223 0.104 0.000 2.265 220 L HA 0.432 4.775 4.340 0.004 0.000 0.289 220 L C -0.259 176.684 176.870 0.120 0.000 1.033 220 L CA -0.873 54.038 54.840 0.118 0.000 0.814 220 L CB 1.083 43.232 42.059 0.149 0.000 1.203 220 L HN 0.296 nan 8.230 nan 0.000 0.423 221 V N 2.665 122.563 119.914 -0.027 0.000 2.555 221 V HA 0.551 4.673 4.120 0.004 0.000 0.286 221 V C 0.833 176.639 176.094 -0.481 0.000 1.044 221 V CA -0.161 61.993 62.300 -0.244 0.000 1.026 221 V CB 0.979 32.682 31.823 -0.201 0.000 0.981 221 V HN 0.902 nan 8.190 nan 0.000 0.480 222 G N 2.365 110.419 108.800 -1.245 0.000 3.108 222 G HA2 0.632 4.594 3.960 0.004 0.000 0.268 222 G HA3 0.632 4.594 3.960 0.004 0.000 0.268 222 G C -1.359 172.852 174.900 -1.148 0.000 1.361 222 G CA -0.430 43.587 45.100 -1.805 0.000 1.047 222 G HN 0.754 nan 8.290 nan 0.000 0.540 223 H N -0.937 117.657 119.070 -0.792 0.000 2.996 223 H HA 0.384 4.943 4.556 0.005 0.000 0.368 223 H C -1.452 173.809 175.328 -0.111 0.000 1.185 223 H CA -0.576 55.288 56.048 -0.306 0.000 1.160 223 H CB 1.954 31.623 29.762 -0.155 0.000 1.820 223 H HN 0.233 nan 8.280 nan 0.000 0.547 224 F N 2.294 121.979 119.950 -0.442 0.000 2.404 224 F HA 0.374 4.903 4.527 0.004 0.000 0.358 224 F C 1.039 176.669 175.800 -0.282 0.000 1.120 224 F CA -0.379 57.481 58.000 -0.235 0.000 1.144 224 F CB 0.895 39.801 39.000 -0.155 0.000 1.133 224 F HN 0.518 nan 8.300 nan 0.000 0.495 225 A N 2.892 125.788 122.820 0.127 0.000 2.566 225 A HA 0.388 4.711 4.320 0.004 0.000 0.245 225 A C 1.338 179.002 177.584 0.133 0.000 1.056 225 A CA 0.567 52.702 52.037 0.164 0.000 0.757 225 A CB -0.784 18.308 19.000 0.153 0.000 0.979 225 A HN 1.598 nan 8.150 nan 0.000 0.508 226 G N 2.191 111.084 108.800 0.155 0.000 2.153 226 G HA2 -0.233 3.730 3.960 0.004 0.000 0.252 226 G HA3 -0.233 3.730 3.960 0.004 0.000 0.252 226 G C 0.270 175.232 174.900 0.103 0.000 0.994 226 G CA 0.822 45.992 45.100 0.117 0.000 0.698 226 G HN 0.995 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 4.885 4.340 0.004 0.000 0.260 227 R C -0.190 176.217 176.300 0.178 0.000 1.086 227 R CA -0.285 55.869 56.100 0.089 0.000 0.978 227 R CB 0.730 31.045 30.300 0.025 0.000 1.215 227 R HN 0.149 nan 8.270 nan 0.000 0.480 228 D N -1.188 119.302 120.400 0.150 0.000 2.424 228 D HA 0.004 4.647 4.640 0.004 0.000 0.220 228 D C -0.170 176.246 176.300 0.193 0.000 1.150 228 D CA -0.206 53.916 54.000 0.205 0.000 0.831 228 D CB 0.350 41.223 40.800 0.121 0.000 0.981 228 D HN 0.452 nan 8.370 nan 0.000 0.500 229 T N -1.624 113.024 114.554 0.156 0.000 2.867 229 T HA 0.663 5.015 4.350 0.004 0.000 0.282 229 T C 0.235 175.127 174.700 0.320 0.000 1.000 229 T CA -0.672 61.545 62.100 0.196 0.000 1.042 229 T CB 1.912 70.842 68.868 0.104 0.000 0.973 229 T HN 0.114 nan 8.240 nan 0.000 0.465 230 S N 1.531 117.436 115.700 0.341 0.000 2.745 230 S HA 0.943 5.415 4.470 0.004 0.000 0.306 230 S C -0.884 173.875 174.600 0.266 0.000 1.137 230 S CA -1.044 57.287 58.200 0.218 0.000 0.900 230 S CB 1.306 64.571 63.200 0.109 0.000 1.176 230 S HN 1.146 nan 8.310 nan 0.000 0.520 231 F N -1.806 118.008 119.950 -0.228 0.000 2.711 231 F HA 0.779 5.309 4.527 0.004 0.000 0.313 231 F C -1.011 174.595 175.800 -0.324 0.000 1.141 231 F CA -0.930 56.866 58.000 -0.340 0.000 0.941 231 F CB 1.395 40.028 39.000 -0.611 0.000 1.349 231 F HN 1.023 nan 8.300 nan 0.000 0.464 232 H N 1.491 120.348 119.070 -0.354 0.000 2.954 232 H HA 0.649 5.207 4.556 0.004 0.000 0.361 232 H C -1.947 173.324 175.328 -0.095 0.000 1.122 232 H CA -0.915 54.959 56.048 -0.289 0.000 1.217 232 H CB 2.100 31.739 29.762 -0.204 0.000 1.776 232 H HN 1.066 nan 8.280 nan 0.000 0.533 233 I N 0.435 121.021 120.570 0.028 0.000 2.562 233 I HA 0.491 4.664 4.170 0.004 0.000 0.301 233 I C -1.189 175.023 176.117 0.158 0.000 1.003 233 I CA -0.839 60.525 61.300 0.106 0.000 1.127 233 I CB 2.089 40.268 38.000 0.298 0.000 1.304 233 I HN 0.330 nan 8.210 nan 0.000 0.446 234 D N 6.186 126.688 120.400 0.170 0.000 2.427 234 D HA 0.460 5.103 4.640 0.004 0.000 0.226 234 D C -0.440 175.883 176.300 0.038 0.000 1.076 234 D CA 0.007 54.088 54.000 0.134 0.000 0.849 234 D CB 1.427 42.360 40.800 0.222 0.000 1.052 234 D HN 0.462 nan 8.370 nan 0.000 0.515 235 I N 3.258 123.800 120.570 -0.046 0.000 2.269 235 I HA 0.109 4.281 4.170 0.004 0.000 0.293 235 I C 0.401 176.448 176.117 -0.118 0.000 1.106 235 I CA -0.594 60.636 61.300 -0.116 0.000 1.248 235 I CB -0.043 37.843 38.000 -0.189 0.000 1.444 235 I HN 0.175 nan 8.210 nan 0.000 0.497 236 N N 7.809 126.448 118.700 -0.101 0.000 2.415 236 N HA 0.080 4.823 4.740 0.004 0.000 0.248 236 N C -1.649 173.828 175.510 -0.055 0.000 1.271 236 N CA -1.072 51.935 53.050 -0.072 0.000 0.913 236 N CB 0.515 38.955 38.487 -0.078 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 0.780 178.113 177.300 0.055 0.000 1.147 237 P CA 1.025 64.139 63.100 0.024 0.000 0.790 237 P CB 0.085 31.806 31.700 0.035 0.000 0.780 238 N N -0.965 117.768 118.700 0.055 0.000 2.461 238 N HA 0.007 4.750 4.740 0.004 0.000 0.188 238 N C 1.340 176.973 175.510 0.206 0.000 1.134 238 N CA 1.110 54.248 53.050 0.146 0.000 0.878 238 N CB -0.696 37.910 38.487 0.199 0.000 0.972 238 N HN 0.213 nan 8.380 nan 0.000 0.456 239 G N 0.016 108.838 108.800 0.038 0.000 2.232 239 G HA2 -0.293 3.670 3.960 0.004 0.000 0.226 239 G HA3 -0.293 3.670 3.960 0.004 0.000 0.226 239 G C 0.038 174.692 174.900 -0.409 0.000 0.996 239 G CA 0.241 45.355 45.100 0.024 0.000 0.626 239 G HN 0.790 nan 8.290 nan 0.000 0.509 240 S N 0.356 115.486 115.700 -0.950 0.000 2.562 240 S HA 0.625 5.097 4.470 0.004 0.000 0.281 240 S C 0.142 174.388 174.600 -0.589 0.000 1.333 240 S CA -0.183 57.188 58.200 -1.381 0.000 1.052 240 S CB 1.391 63.845 63.200 -1.244 0.000 0.884 240 S HN 0.660 nan 8.310 nan 0.000 0.506 241 I N 2.579 122.872 120.570 -0.462 0.000 2.362 241 I HA 0.301 4.473 4.170 0.004 0.000 0.289 241 I C -0.172 175.908 176.117 -0.061 0.000 0.994 241 I CA -0.395 60.810 61.300 -0.160 0.000 1.158 241 I CB 1.798 39.760 38.000 -0.063 0.000 1.315 241 I HN 0.608 nan 8.210 nan 0.000 0.451 242 T N 5.079 119.650 114.554 0.028 0.000 2.770 242 T HA 0.171 4.524 4.350 0.004 0.000 0.283 242 T C -0.558 174.193 174.700 0.085 0.000 0.988 242 T CA -0.430 61.702 62.100 0.054 0.000 0.957 242 T CB 0.948 69.882 68.868 0.110 0.000 0.930 242 T HN 0.479 nan 8.240 nan 0.000 0.443 243 W N 3.749 124.954 121.300 -0.159 0.000 2.216 243 W HA 0.225 4.887 4.660 0.004 0.000 0.326 243 W C -1.317 174.970 176.519 -0.388 0.000 1.319 243 W CA -0.758 56.496 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 4.784 125.594 121.300 -0.818 0.000 1.832 244 W HA 0.283 4.946 4.660 0.004 0.000 0.297 244 W C 0.692 176.771 176.519 -0.733 0.000 0.891 244 W CA -0.343 56.588 57.345 -0.690 0.000 2.000 244 W CB 0.331 29.324 29.460 -0.778 0.000 1.081 244 W HN 0.423 nan 8.180 nan 0.000 0.499 245 G N 0.499 108.674 108.800 -1.042 0.000 2.736 245 G HA2 0.654 4.617 3.960 0.004 0.000 0.229 245 G HA3 0.654 4.617 3.960 0.004 0.000 0.229 245 G C -0.264 174.745 174.900 0.181 0.000 1.380 245 G CA -0.395 44.464 45.100 -0.402 0.000 1.040 245 G HN 0.072 nan 8.290 nan 0.000 0.568 246 A N -0.482 122.570 122.820 0.387 0.000 2.351 246 A HA 0.489 4.812 4.320 0.004 0.000 0.257 246 A C 0.167 177.977 177.584 0.376 0.000 1.087 246 A CA -0.510 51.711 52.037 0.308 0.000 0.798 246 A CB 0.048 19.151 19.000 0.172 0.000 1.033 246 A HN 0.505 nan 8.150 nan 0.000 0.488 247 N N 0.972 119.770 118.700 0.164 0.000 2.483 247 N HA 0.236 4.979 4.740 0.004 0.000 0.264 247 N C -0.509 174.950 175.510 -0.084 0.000 1.197 247 N CA 0.171 53.229 53.050 0.014 0.000 0.927 247 N CB 0.440 38.897 38.487 -0.050 0.000 1.065 247 N HN 0.394 nan 8.380 nan 0.000 0.461 248 I N 1.767 122.208 120.570 -0.216 0.000 2.354 248 I HA 0.176 4.349 4.170 0.004 0.000 0.292 248 I C 0.564 176.537 176.117 -0.239 0.000 0.989 248 I CA -0.929 60.219 61.300 -0.253 0.000 1.188 248 I CB 0.903 38.691 38.000 -0.354 0.000 1.342 248 I HN 0.519 nan 8.210 nan 0.000 0.457 249 D N 5.467 125.754 120.400 -0.188 0.000 2.478 249 D HA 0.197 4.840 4.640 0.004 0.000 0.269 249 D C 1.202 177.409 176.300 -0.154 0.000 1.232 249 D CA -0.657 53.246 54.000 -0.161 0.000 1.059 249 D CB 0.769 41.493 40.800 -0.127 0.000 1.104 249 D HN 0.566 nan 8.370 nan 0.000 0.566 250 K N -1.001 119.322 120.400 -0.128 0.000 2.144 250 K HA -0.168 4.155 4.320 0.004 0.000 0.209 250 K C 0.201 176.741 176.600 -0.100 0.000 1.047 250 K CA 1.221 57.442 56.287 -0.109 0.000 0.927 250 K CB -1.304 31.143 32.500 -0.087 0.000 0.716 250 K HN 0.412 nan 8.250 nan 0.000 0.454 251 T N 4.323 118.819 114.554 -0.097 0.000 2.867 251 T HA 0.152 4.505 4.350 0.004 0.000 0.297 251 T C -2.438 172.204 174.700 -0.097 0.000 0.989 251 T CA -1.163 60.886 62.100 -0.086 0.000 1.159 251 T CB 0.972 69.792 68.868 -0.081 0.000 0.928 251 T HN 0.218 nan 8.240 nan 0.000 0.538 252 P HA 0.507 nan 4.420 nan 0.000 0.292 252 P C -0.758 176.517 177.300 -0.042 0.000 1.287 252 P CA -0.620 62.440 63.100 -0.067 0.000 0.800 252 P CB 0.528 32.200 31.700 -0.047 0.000 0.945 253 I N 1.846 122.398 120.570 -0.029 0.000 2.404 253 I HA 0.499 4.672 4.170 0.004 0.000 0.293 253 I C 0.564 176.758 176.117 0.128 0.000 0.992 253 I CA -1.074 60.243 61.300 0.029 0.000 1.149 253 I CB 1.670 39.639 38.000 -0.052 0.000 1.315 253 I HN 0.281 nan 8.210 nan 0.000 0.446 254 A N 4.180 127.076 122.820 0.127 0.000 2.546 254 A HA 0.425 4.748 4.320 0.004 0.000 0.243 254 A C 0.411 178.097 177.584 0.170 0.000 1.063 254 A CA 0.058 52.179 52.037 0.139 0.000 0.757 254 A CB -0.333 18.743 19.000 0.126 0.000 0.991 254 A HN 0.754 nan 8.150 nan 0.000 0.503 255 T N 1.860 116.490 114.554 0.127 0.000 2.770 255 T HA 0.763 5.116 4.350 0.004 0.000 0.283 255 T C -0.301 174.498 174.700 0.165 0.000 0.988 255 T CA -0.949 61.203 62.100 0.087 0.000 0.957 255 T CB 1.155 69.980 68.868 -0.073 0.000 0.930 255 T HN 0.680 nan 8.240 nan 0.000 0.443 256 R N 1.473 122.058 120.500 0.141 0.000 2.808 256 R HA 0.917 5.259 4.340 0.004 0.000 0.272 256 R C -0.093 176.259 176.300 0.087 0.000 0.995 256 R CA -0.765 55.398 56.100 0.104 0.000 0.917 256 R CB 2.095 32.459 30.300 0.107 0.000 1.217 256 R HN 1.225 nan 8.270 nan 0.000 0.471 257 G N 0.927 109.791 108.800 0.106 0.000 2.347 257 G HA2 0.028 3.991 3.960 0.004 0.000 0.321 257 G HA3 0.028 3.991 3.960 0.004 0.000 0.321 257 G C -1.882 173.139 174.900 0.202 0.000 1.412 257 G CA -1.016 44.168 45.100 0.139 0.000 0.990 257 G HN 0.404 nan 8.290 nan 0.000 0.637 258 N N -0.735 118.027 118.700 0.104 0.000 2.296 258 N HA 0.730 5.473 4.740 0.004 0.000 0.294 258 N C -0.045 175.490 175.510 0.042 0.000 1.033 258 N CA 0.343 53.407 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 1.059 nan 8.380 nan 0.000 0.479 259 G N -0.060 108.746 108.800 0.009 0.000 2.683 259 G HA2 0.492 4.455 3.960 0.004 0.000 0.299 259 G HA3 0.492 4.455 3.960 0.004 0.000 0.299 259 G C -0.911 174.004 174.900 0.024 0.000 1.432 259 G CA -0.595 44.525 45.100 0.033 0.000 0.978 259 G HN 0.455 nan 8.290 nan 0.000 0.513 260 S N 0.878 116.573 115.700 -0.007 0.000 2.509 260 S HA 0.869 5.341 4.470 0.004 0.000 0.297 260 S C -0.649 173.932 174.600 -0.032 0.000 1.118 260 S CA -0.799 57.364 58.200 -0.062 0.000 1.074 260 S CB 1.351 64.462 63.200 -0.149 0.000 1.038 260 S HN 1.323 nan 8.310 nan 0.000 0.498 261 Y N -0.909 119.266 120.300 -0.208 0.000 2.638 261 Y HA 0.816 5.369 4.550 0.004 0.000 0.335 261 Y C -2.061 173.725 175.900 -0.191 0.000 1.155 261 Y CA -1.979 55.989 58.100 -0.220 0.000 1.046 261 Y CB 0.640 39.052 38.460 -0.080 0.000 1.303 261 Y HN 0.481 nan 8.280 nan 0.000 0.460 262 F N 2.364 122.363 119.950 0.081 0.000 2.422 262 F HA 0.540 5.070 4.527 0.005 0.000 0.333 262 F C 0.906 176.771 175.800 0.109 0.000 1.095 262 F CA -1.108 56.888 58.000 -0.007 0.000 1.038 262 F CB 1.441 40.447 39.000 0.010 0.000 1.156 262 F HN 0.589 nan 8.300 nan 0.000 0.483 263 I N 0.758 121.460 120.570 0.220 0.000 2.296 263 I HA -0.072 4.100 4.170 0.004 0.000 0.242 263 I C 1.098 177.292 176.117 0.128 0.000 1.087 263 I CA 0.643 62.055 61.300 0.186 0.000 1.393 263 I CB -0.101 37.950 38.000 0.086 0.000 1.093 263 I HN 0.481 nan 8.210 nan 0.000 0.421 264 K N 0.000 120.438 120.400 0.063 0.000 2.780 264 K HA 0.000 4.323 4.320 0.004 0.000 0.191 264 K CA 0.000 56.293 56.287 0.011 0.000 0.838 264 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543