REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x53_1_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 2.628 123.191 120.570 -0.012 0.000 2.339 3 I HA 0.429 4.599 4.170 0.000 0.000 0.290 3 I C 0.147 176.232 176.117 -0.053 0.000 0.994 3 I CA -0.789 60.496 61.300 -0.026 0.000 1.191 3 I CB 1.238 39.209 38.000 -0.047 0.000 1.343 3 I HN 0.176 nan 8.210 nan 0.000 0.458 4 K N 5.985 126.346 120.400 -0.065 0.000 2.299 4 K HA 0.374 4.694 4.320 0.000 0.000 0.268 4 K C -0.835 175.486 176.600 -0.465 0.000 1.075 4 K CA -0.386 55.770 56.287 -0.217 0.000 0.936 4 K CB 0.936 33.391 32.500 -0.076 0.000 1.228 4 K HN 0.589 nan 8.250 nan 0.000 0.454 5 N N 1.893 120.291 118.700 -0.504 0.000 2.518 5 N HA 0.295 5.035 4.740 0.000 0.000 0.283 5 N C 0.178 175.286 175.510 -0.670 0.000 1.119 5 N CA -0.221 52.520 53.050 -0.514 0.000 0.983 5 N CB 0.699 38.642 38.487 -0.907 0.000 1.139 5 N HN 0.346 nan 8.380 nan 0.000 0.465 6 F N -0.837 119.199 119.950 0.142 0.000 2.347 6 F HA 0.153 4.680 4.527 0.000 0.000 0.266 6 F C 1.248 177.051 175.800 0.006 0.000 0.884 6 F CA -0.206 57.849 58.000 0.091 0.000 1.123 6 F CB 0.208 39.230 39.000 0.036 0.000 1.098 6 F HN 0.256 nan 8.300 nan 0.000 0.803 7 T N 2.963 117.492 114.554 -0.041 0.000 4.309 7 T HA 0.305 4.655 4.350 0.000 0.000 0.242 7 T C -1.007 173.252 174.700 -0.734 0.000 1.142 7 T CA 0.527 62.442 62.100 -0.308 0.000 1.042 7 T CB -1.465 67.219 68.868 -0.308 0.000 1.366 7 T HN -0.095 nan 8.240 nan 0.000 0.942 8 F N 0.170 120.097 119.950 -0.038 0.000 2.631 8 F HA 0.467 4.994 4.527 -0.000 0.000 0.308 8 F C -0.237 175.668 175.800 0.176 0.000 1.097 8 F CA -2.107 55.866 58.000 -0.045 0.000 0.952 8 F CB 1.198 39.963 39.000 -0.391 0.000 1.307 8 F HN 0.186 nan 8.300 nan 0.000 0.450 9 F N 1.736 121.862 119.950 0.292 0.000 2.529 9 F HA 0.391 4.918 4.527 -0.000 0.000 0.365 9 F C 0.082 176.097 175.800 0.358 0.000 1.102 9 F CA -0.045 58.107 58.000 0.253 0.000 1.271 9 F CB 0.551 39.652 39.000 0.169 0.000 1.120 9 F HN 0.271 nan 8.300 nan 0.000 0.579 10 S N 8.779 124.315 115.700 -0.272 0.000 2.423 10 S HA 0.253 4.723 4.470 0.000 0.000 0.317 10 S C -1.771 172.283 174.600 -0.911 0.000 1.065 10 S CA -0.890 57.044 58.200 -0.442 0.000 1.111 10 S CB 1.239 64.335 63.200 -0.174 0.000 0.968 10 S HN 0.539 nan 8.310 nan 0.000 0.474 11 P HA -0.070 nan 4.420 nan 0.000 0.215 11 P C 0.687 177.825 177.300 -0.270 0.000 1.157 11 P CA 1.107 63.782 63.100 -0.707 0.000 0.868 11 P CB 0.144 31.636 31.700 -0.346 0.000 0.788 12 N N -1.415 117.147 118.700 -0.229 0.000 2.268 12 N HA 0.063 4.803 4.740 0.000 0.000 0.204 12 N C -0.197 175.246 175.510 -0.113 0.000 1.124 12 N CA 0.268 53.240 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 -0.076 nan 8.380 nan 0.000 0.489 13 S N -0.680 114.938 115.700 -0.137 0.000 3.587 13 S HA -0.149 4.321 4.470 0.000 0.000 0.337 13 S C 1.166 175.718 174.600 -0.081 0.000 1.119 13 S CA 1.389 59.541 58.200 -0.081 0.000 0.976 13 S CB -1.836 61.352 63.200 -0.020 0.000 0.922 13 S HN 0.723 nan 8.310 nan 0.000 0.503 14 T N -4.178 110.294 114.554 -0.138 0.000 3.074 14 T HA 0.274 4.624 4.350 0.000 0.000 0.258 14 T C 1.054 175.623 174.700 -0.218 0.000 0.891 14 T CA 0.309 62.330 62.100 -0.133 0.000 0.867 14 T CB 0.110 68.908 68.868 -0.115 0.000 1.261 14 T HN 0.136 nan 8.240 nan 0.000 0.537 15 E N 1.742 121.721 120.200 -0.368 0.000 2.033 15 E HA 0.060 4.410 4.350 0.000 0.000 0.199 15 E C -0.380 175.689 176.600 -0.884 0.000 1.011 15 E CA 1.446 57.404 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 0.647 nan 8.360 nan 0.000 0.451 16 F N 0.589 120.501 119.950 -0.063 0.000 2.449 16 F HA 0.338 4.865 4.527 0.000 0.000 0.344 16 F C -2.244 173.591 175.800 0.057 0.000 1.180 16 F CA -2.723 55.258 58.000 -0.032 0.000 1.209 16 F CB 0.770 39.764 39.000 -0.010 0.000 1.440 16 F HN -0.173 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 0.324 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 4.080 124.157 119.914 0.273 0.000 2.364 18 V HA 0.641 4.761 4.120 0.000 0.000 0.272 18 V C 0.479 176.608 176.094 0.057 0.000 1.036 18 V CA -0.121 62.311 62.300 0.221 0.000 0.880 18 V CB 0.573 32.501 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 4.316 3.960 0.000 0.000 0.291 19 G HA3 0.356 4.316 3.960 0.000 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 1.166 nan 8.290 nan 0.000 0.504 20 S N 0.100 115.787 115.700 -0.022 0.000 2.402 20 S HA -0.181 4.289 4.470 0.000 0.000 0.229 20 S C 1.952 176.538 174.600 -0.023 0.000 1.021 20 S CA 1.534 59.734 58.200 -0.000 0.000 0.974 20 S CB -0.374 62.849 63.200 0.039 0.000 0.800 20 S HN 0.729 nan 8.310 nan 0.000 0.484 21 N N 2.816 121.491 118.700 -0.042 0.000 2.216 21 N HA -0.091 4.649 4.740 0.000 0.000 0.183 21 N C 1.155 176.586 175.510 -0.131 0.000 1.017 21 N CA 1.535 54.560 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 0.633 nan 8.380 nan 0.000 0.428 22 N N 0.635 119.179 118.700 -0.260 0.000 2.142 22 N HA -0.108 4.632 4.740 0.000 0.000 0.186 22 N C 0.895 176.143 175.510 -0.436 0.000 1.023 22 N CA 1.361 54.112 53.050 -0.499 0.000 0.852 22 N CB -0.107 37.786 38.487 -0.991 0.000 0.998 22 N HN 0.168 nan 8.380 nan 0.000 0.424 23 D N -0.203 119.970 120.400 -0.378 0.000 2.149 23 D HA -0.001 4.639 4.640 0.000 0.000 0.201 23 D C 2.086 178.056 176.300 -0.550 0.000 0.972 23 D CA 0.696 54.376 54.000 -0.534 0.000 0.835 23 D CB -0.531 40.020 40.800 -0.415 0.000 0.966 23 D HN 0.294 nan 8.370 nan 0.000 0.476 24 G N 0.674 109.356 108.800 -0.197 0.000 2.446 24 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 24 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 24 G C 1.641 176.513 174.900 -0.047 0.000 1.168 24 G CA 0.733 45.825 45.100 -0.013 0.000 0.771 24 G HN 0.255 nan 8.290 nan 0.000 0.551 25 K N -0.409 119.935 120.400 -0.094 0.000 2.057 25 K HA 0.012 4.332 4.320 0.000 0.000 0.206 25 K C 2.415 178.953 176.600 -0.103 0.000 1.050 25 K CA 1.022 57.264 56.287 -0.075 0.000 0.935 25 K CB -0.287 32.178 32.500 -0.058 0.000 0.715 25 K HN 0.298 nan 8.250 nan 0.000 0.439 26 L N 0.335 121.440 121.223 -0.197 0.000 1.989 26 L HA -0.217 4.123 4.340 0.000 0.000 0.211 26 L C 1.988 178.792 176.870 -0.111 0.000 1.071 26 L CA 1.794 56.511 54.840 -0.206 0.000 0.749 26 L CB -0.616 41.232 42.059 -0.351 0.000 0.890 26 L HN 0.107 nan 8.230 nan 0.000 0.431 27 Y N -0.544 119.727 120.300 -0.049 0.000 2.224 27 Y HA -0.189 4.361 4.550 -0.000 0.000 0.289 27 Y C 2.550 178.418 175.900 -0.053 0.000 1.146 27 Y CA 1.515 59.588 58.100 -0.045 0.000 1.182 27 Y CB -0.909 37.531 38.460 -0.033 0.000 0.983 27 Y HN 0.229 nan 8.280 nan 0.000 0.524 28 M N -1.125 118.516 119.600 0.069 0.000 2.086 28 M HA -0.263 4.217 4.480 0.000 0.000 0.261 28 M C 2.132 178.421 176.300 -0.019 0.000 1.067 28 M CA 1.836 57.124 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 0.246 nan 8.290 nan 0.000 0.407 29 M N -0.249 119.342 119.600 -0.014 0.000 2.229 29 M HA -0.170 4.310 4.480 0.000 0.000 0.264 29 M C 1.970 178.272 176.300 0.004 0.000 1.063 29 M CA 1.369 56.663 55.300 -0.009 0.000 1.114 29 M CB -0.363 32.230 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 4.173 4.340 0.000 0.000 0.206 30 L C 2.633 179.512 176.870 0.015 0.000 1.074 30 L CA 1.437 56.294 54.840 0.028 0.000 0.745 30 L CB -0.793 41.303 42.059 0.063 0.000 0.898 30 L HN 0.266 nan 8.230 nan 0.000 0.433 31 T N -1.086 113.477 114.554 0.014 0.000 3.043 31 T HA 0.115 4.465 4.350 0.000 0.000 0.263 31 T C 1.025 175.719 174.700 -0.009 0.000 1.094 31 T CA 0.747 62.846 62.100 -0.002 0.000 1.127 31 T CB -0.208 68.655 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 3.779 3.960 0.000 0.000 0.286 32 G HA3 -0.181 3.779 3.960 0.000 0.000 0.286 32 G C -0.199 174.687 174.900 -0.023 0.000 1.115 32 G CA 0.373 45.464 45.100 -0.015 0.000 1.122 32 G HN 0.804 nan 8.290 nan 0.000 0.522 33 M N -0.900 118.676 119.600 -0.041 0.000 2.644 33 M HA 0.870 5.350 4.480 0.000 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 2.028 34.594 32.600 -0.057 0.000 1.740 33 M HN 0.142 nan 8.290 nan 0.000 0.464 34 D N 0.411 120.760 120.400 -0.084 0.000 2.588 34 D HA 0.259 4.899 4.640 0.000 0.000 0.268 34 D C -0.119 176.093 176.300 -0.147 0.000 1.176 34 D CA -0.420 53.519 54.000 -0.102 0.000 1.080 34 D CB 0.186 41.000 40.800 0.023 0.000 1.186 34 D HN 0.721 nan 8.370 nan 0.000 0.619 35 Y N -1.046 119.280 120.300 0.043 0.000 2.529 35 Y HA 0.201 4.750 4.550 -0.000 0.000 0.290 35 Y C 1.956 177.891 175.900 0.059 0.000 1.177 35 Y CA 0.140 58.270 58.100 0.051 0.000 1.305 35 Y CB 0.081 38.568 38.460 0.045 0.000 1.047 35 Y HN 0.076 nan 8.280 nan 0.000 0.522 36 R N -1.358 119.234 120.500 0.154 0.000 2.308 36 R HA 0.123 4.463 4.340 0.000 0.000 0.202 36 R C 0.636 176.991 176.300 0.092 0.000 0.898 36 R CA 0.345 56.517 56.100 0.121 0.000 1.046 36 R CB 0.531 30.890 30.300 0.099 0.000 1.026 36 R HN -0.000 nan 8.270 nan 0.000 0.512 37 T N 0.555 115.148 114.554 0.065 0.000 2.930 37 T HA 0.532 4.882 4.350 0.000 0.000 0.290 37 T C -0.785 173.937 174.700 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 0.100 120.686 120.570 0.027 0.000 3.206 38 I HA 0.746 4.916 4.170 0.000 0.000 0.313 38 I C -1.215 174.877 176.117 -0.041 0.000 1.103 38 I CA -1.384 59.913 61.300 -0.005 0.000 0.985 38 I CB 1.871 39.874 38.000 0.005 0.000 1.240 38 I HN 0.510 nan 8.210 nan 0.000 0.464 39 R N 2.765 123.213 120.500 -0.087 0.000 2.422 39 R HA 0.462 4.802 4.340 0.000 0.000 0.307 39 R C -0.809 175.393 176.300 -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 0.678 nan 8.270 nan 0.000 0.489 40 R N 2.418 122.819 120.500 -0.166 0.000 2.621 40 R HA 0.466 4.806 4.340 0.000 0.000 0.292 40 R C -1.239 174.910 176.300 -0.251 0.000 0.969 40 R CA -0.704 55.258 56.100 -0.230 0.000 0.887 40 R CB 1.750 31.941 30.300 -0.183 0.000 1.180 40 R HN 0.341 nan 8.270 nan 0.000 0.450 41 K N 2.478 122.660 120.400 -0.363 0.000 2.565 41 K HA 0.274 4.594 4.320 0.000 0.000 0.249 41 K C -1.624 174.563 176.600 -0.688 0.000 0.958 41 K CA -0.444 55.493 56.287 -0.584 0.000 0.806 41 K CB 1.415 33.379 32.500 -0.893 0.000 1.194 41 K HN 0.459 nan 8.250 nan 0.000 0.434 42 D N 4.977 125.097 120.400 -0.466 0.000 2.441 42 D HA 0.068 4.708 4.640 0.000 0.000 0.221 42 D C 0.249 176.377 176.300 -0.287 0.000 1.156 42 D CA -0.063 53.779 54.000 -0.264 0.000 0.896 42 D CB 0.354 41.109 40.800 -0.076 0.000 1.028 42 D HN 0.616 nan 8.370 nan 0.000 0.509 43 W N 1.842 123.149 121.300 0.012 0.000 2.388 43 W HA -0.125 4.535 4.660 0.000 0.000 0.294 43 W C 1.223 177.750 176.519 0.014 0.000 1.212 43 W CA 0.125 57.475 57.345 0.009 0.000 1.271 43 W CB 0.046 29.510 29.460 0.008 0.000 1.126 43 W HN 0.207 nan 8.180 nan 0.000 0.535 44 S N -0.940 114.885 115.700 0.209 0.000 2.594 44 S HA 0.461 4.931 4.470 0.000 0.000 0.296 44 S C -0.463 174.187 174.600 0.083 0.000 1.124 44 S CA -0.961 57.315 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 -0.034 nan 8.310 nan 0.000 0.485 45 S N 3.615 119.344 115.700 0.047 0.000 2.575 45 S HA 0.230 4.700 4.470 0.000 0.000 0.295 45 S C -2.280 172.329 174.600 0.016 0.000 1.267 45 S CA -0.550 57.664 58.200 0.024 0.000 1.074 45 S CB -0.503 62.701 63.200 0.008 0.000 0.829 45 S HN 0.613 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 -0.097 0.000 1.216 46 P CA -0.195 62.862 63.100 -0.072 0.000 0.776 46 P CB 0.363 31.937 31.700 -0.209 0.000 0.881 47 L N 3.601 124.768 121.223 -0.094 0.000 2.312 47 L HA 0.329 4.669 4.340 0.000 0.000 0.281 47 L C 0.641 177.451 176.870 -0.101 0.000 1.070 47 L CA -0.289 54.507 54.840 -0.074 0.000 0.805 47 L CB 0.567 42.601 42.059 -0.040 0.000 1.174 47 L HN 0.290 nan 8.230 nan 0.000 0.434 48 N N 2.065 120.716 118.700 -0.081 0.000 2.501 48 N HA 0.307 5.047 4.740 0.000 0.000 0.245 48 N C -1.043 174.436 175.510 -0.051 0.000 0.974 48 N CA -0.322 52.681 53.050 -0.078 0.000 0.941 48 N CB 1.873 40.315 38.487 -0.077 0.000 1.122 48 N HN 0.507 nan 8.380 nan 0.000 0.507 49 T N 0.992 115.520 114.554 -0.044 0.000 2.791 49 T HA 0.597 4.947 4.350 0.000 0.000 0.288 49 T C 0.718 175.403 174.700 -0.025 0.000 0.999 49 T CA -0.314 61.769 62.100 -0.029 0.000 0.952 49 T CB 1.584 70.439 68.868 -0.022 0.000 0.938 49 T HN 0.710 nan 8.240 nan 0.000 0.444 50 A N 3.315 126.122 122.820 -0.021 0.000 5.584 50 A HA -0.194 4.126 4.320 0.000 0.000 0.303 50 A C 0.555 178.127 177.584 -0.020 0.000 1.923 50 A CA 0.645 52.672 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 0.798 nan 8.150 nan 0.000 0.379 51 L N 1.626 122.840 121.223 -0.015 0.000 2.934 51 L HA 0.275 4.615 4.340 0.000 0.000 0.233 51 L C 0.046 176.908 176.870 -0.014 0.000 1.358 51 L CA -0.026 54.805 54.840 -0.015 0.000 1.233 51 L CB -0.942 41.112 42.059 -0.008 0.000 1.594 51 L HN 0.479 nan 8.230 nan 0.000 0.439 52 N N -0.041 118.646 118.700 -0.023 0.000 2.308 52 N HA 0.340 5.080 4.740 0.000 0.000 0.283 52 N C -1.548 173.930 175.510 -0.054 0.000 1.105 52 N CA -0.363 52.673 53.050 -0.023 0.000 0.840 52 N CB 3.502 41.982 38.487 -0.011 0.000 1.633 52 N HN -0.171 nan 8.380 nan 0.000 0.476 53 V N 1.660 121.530 119.914 -0.074 0.000 2.407 53 V HA 0.283 4.403 4.120 0.000 0.000 0.291 53 V C -0.649 175.317 176.094 -0.214 0.000 1.018 53 V CA -0.428 61.764 62.300 -0.179 0.000 0.842 53 V CB 1.501 33.170 31.823 -0.256 0.000 0.996 53 V HN 0.649 nan 8.190 nan 0.000 0.426 54 Q N 5.545 125.226 119.800 -0.199 0.000 2.314 54 Q HA 0.372 4.712 4.340 0.000 0.000 0.259 54 Q C -1.673 174.226 176.000 -0.169 0.000 0.951 54 Q CA -0.647 55.093 55.803 -0.106 0.000 0.909 54 Q CB 1.126 29.845 28.738 -0.031 0.000 1.236 54 Q HN 0.814 nan 8.270 nan 0.000 0.444 55 Y N 3.419 123.760 120.300 0.067 0.000 2.627 55 Y HA 0.025 4.575 4.550 -0.000 0.000 0.347 55 Y C 1.772 177.710 175.900 0.062 0.000 1.099 55 Y CA 0.004 58.147 58.100 0.072 0.000 1.408 55 Y CB 0.602 39.119 38.460 0.096 0.000 1.247 55 Y HN 0.764 nan 8.280 nan 0.000 0.506 56 T N -1.155 113.484 114.554 0.142 0.000 2.607 56 T HA -0.248 4.102 4.350 0.000 0.000 0.267 56 T C 0.654 175.437 174.700 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 0.816 119.622 118.700 0.177 0.000 2.699 57 N HA 0.290 5.030 4.740 0.000 0.000 0.271 57 N C -2.133 173.549 175.510 0.287 0.000 1.216 57 N CA -0.330 52.852 53.050 0.220 0.000 0.844 57 N CB 1.542 40.159 38.487 0.217 0.000 1.462 57 N HN 0.278 nan 8.380 nan 0.000 0.555 58 T N 1.273 115.949 114.554 0.203 0.000 2.937 58 T HA 0.437 4.787 4.350 0.000 0.000 0.297 58 T C -0.699 173.978 174.700 -0.039 0.000 0.991 58 T CA -0.437 61.700 62.100 0.062 0.000 0.990 58 T CB 1.010 69.883 68.868 0.008 0.000 0.991 58 T HN 0.246 nan 8.240 nan 0.000 0.440 59 S N 3.127 118.828 115.700 0.001 0.000 2.508 59 S HA 0.677 5.147 4.470 0.000 0.000 0.284 59 S C -0.210 174.122 174.600 -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 0.292 0.000 1.004 59 S HN 0.542 nan 8.310 nan 0.000 0.493 60 I N 2.968 123.008 120.570 -0.884 0.000 2.533 60 I HA 0.433 4.603 4.170 0.000 0.000 0.290 60 I C -1.011 174.508 176.117 -0.996 0.000 1.056 60 I CA -0.571 60.146 61.300 -0.972 0.000 1.057 60 I CB 1.825 39.133 38.000 -1.153 0.000 1.240 60 I HN 0.489 nan 8.210 nan 0.000 0.423 61 I N 5.750 126.050 120.570 -0.450 0.000 2.412 61 I HA 0.508 4.678 4.170 0.000 0.000 0.279 61 I C 0.113 176.173 176.117 -0.095 0.000 1.063 61 I CA -0.262 60.920 61.300 -0.196 0.000 1.193 61 I CB 1.119 39.091 38.000 -0.047 0.000 1.370 61 I HN 0.569 nan 8.210 nan 0.000 0.479 62 A N 4.242 127.076 122.820 0.022 0.000 2.287 62 A HA 0.679 4.999 4.320 0.000 0.000 0.317 62 A C 0.956 178.634 177.584 0.157 0.000 1.220 62 A CA -0.074 52.042 52.037 0.132 0.000 0.835 62 A CB 0.795 19.958 19.000 0.270 0.000 1.180 62 A HN 1.050 nan 8.150 nan 0.000 0.500 63 G N 1.424 110.271 108.800 0.079 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 1.525 176.441 174.900 0.026 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 -1.715 107.104 108.800 0.031 0.000 2.155 64 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 64 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 64 G C 0.414 175.441 174.900 0.212 0.000 0.983 64 G CA 0.835 46.005 45.100 0.116 0.000 0.676 64 G HN 1.065 nan 8.290 nan 0.000 0.528 65 R N -0.350 120.267 120.500 0.195 0.000 2.265 65 R HA 0.435 4.775 4.340 0.000 0.000 0.328 65 R C -0.517 175.936 176.300 0.256 0.000 0.969 65 R CA -1.052 55.197 56.100 0.247 0.000 0.832 65 R CB 0.794 31.239 30.300 0.240 0.000 1.139 65 R HN 0.304 nan 8.270 nan 0.000 0.457 66 Y N 4.778 125.132 120.300 0.091 0.000 2.335 66 Y HA 0.376 4.926 4.550 0.000 0.000 0.331 66 Y C -0.688 175.278 175.900 0.111 0.000 1.094 66 Y CA -0.547 57.536 58.100 -0.028 0.000 1.253 66 Y CB 0.489 38.892 38.460 -0.094 0.000 1.203 66 Y HN 0.540 nan 8.280 nan 0.000 0.508 67 F N 2.085 121.641 119.950 -0.657 0.000 2.641 67 F HA 0.614 5.141 4.527 -0.000 0.000 0.308 67 F C -1.632 173.800 175.800 -0.613 0.000 1.105 67 F CA -1.270 56.435 58.000 -0.492 0.000 0.964 67 F CB 1.294 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 2.947 123.032 120.200 -0.191 0.000 2.183 68 E HA 0.552 4.902 4.350 0.000 0.000 0.271 68 E C -1.321 175.290 176.600 0.019 0.000 0.919 68 E CA -0.954 55.362 56.400 -0.140 0.000 0.781 68 E CB 2.604 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 4.544 125.776 121.223 0.015 0.000 2.272 69 L HA 0.363 4.703 4.340 0.000 0.000 0.284 69 L C -0.645 176.285 176.870 0.099 0.000 1.045 69 L CA -0.403 54.477 54.840 0.066 0.000 0.842 69 L CB 0.061 42.137 42.059 0.029 0.000 1.224 69 L HN 0.360 nan 8.230 nan 0.000 0.430 70 L N 4.361 125.636 121.223 0.088 0.000 2.297 70 L HA 0.363 4.703 4.340 0.000 0.000 0.277 70 L C 0.037 176.959 176.870 0.086 0.000 1.040 70 L CA -0.546 54.344 54.840 0.083 0.000 0.867 70 L CB 0.558 42.651 42.059 0.057 0.000 1.244 70 L HN 0.640 nan 8.230 nan 0.000 0.433 71 N N 0.949 119.711 118.700 0.102 0.000 2.735 71 N HA -0.228 4.512 4.740 0.000 0.000 0.248 71 N C -0.149 175.420 175.510 0.097 0.000 1.083 71 N CA 0.647 53.750 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 0.623 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 0.243 4.593 4.350 0.000 0.000 0.285 72 E C -0.680 176.034 176.600 0.191 0.000 1.055 72 E CA -0.211 56.281 56.400 0.153 0.000 0.843 72 E CB 0.476 30.272 29.700 0.160 0.000 1.067 72 E HN 0.189 nan 8.360 nan 0.000 0.398 73 T N 3.341 117.968 114.554 0.121 0.000 2.845 73 T HA 0.408 4.758 4.350 0.000 0.000 0.288 73 T C -0.731 174.034 174.700 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 70.282 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 4.847 4.120 0.000 0.000 0.294 74 V C 0.029 176.162 176.094 0.064 0.000 1.022 74 V CA -0.941 61.428 62.300 0.115 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 7.203 130.054 122.820 0.051 0.000 2.498 75 A HA 0.647 4.967 4.320 0.000 0.000 0.239 75 A C -0.445 177.157 177.584 0.030 0.000 1.068 75 A CA 0.117 52.173 52.037 0.032 0.000 0.766 75 A CB 0.083 19.101 19.000 0.029 0.000 1.003 75 A HN 0.907 nan 8.150 nan 0.000 0.497 76 L N 0.946 122.178 121.223 0.016 0.000 2.301 76 L HA 0.544 4.884 4.340 0.000 0.000 0.264 76 L C 0.334 177.211 176.870 0.011 0.000 1.016 76 L CA -0.794 54.052 54.840 0.011 0.000 0.821 76 L CB 1.738 43.793 42.059 -0.007 0.000 1.346 76 L HN 0.758 nan 8.230 nan 0.000 0.429 77 K N 0.308 120.716 120.400 0.013 0.000 2.183 77 K HA 0.449 4.769 4.320 0.000 0.000 0.274 77 K C -0.036 176.568 176.600 0.006 0.000 1.009 77 K CA -0.491 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 3.055 111.858 108.800 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 -0.315 174.585 174.900 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 0.155 120.553 120.400 -0.003 0.000 2.751 79 D HA -0.159 4.481 4.640 0.000 0.000 0.233 79 D C 0.321 176.621 176.300 0.001 0.000 1.149 79 D CA 1.567 55.565 54.000 -0.003 0.000 0.682 79 D CB -1.027 39.773 40.800 -0.000 0.000 1.068 79 D HN 0.358 nan 8.370 nan 0.000 0.429 80 S N -0.863 114.837 115.700 0.000 0.000 2.632 80 S HA 0.532 5.002 4.470 0.000 0.000 0.289 80 S C 0.061 174.656 174.600 -0.007 0.000 1.115 80 S CA -0.752 57.454 58.200 0.010 0.000 0.889 80 S CB 3.059 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 3.422 123.339 119.914 0.004 0.000 2.322 81 V HA 0.252 4.372 4.120 0.000 0.000 0.258 81 V C -0.079 175.974 176.094 -0.068 0.000 1.074 81 V CA -0.623 61.637 62.300 -0.068 0.000 0.909 81 V CB -0.265 31.529 31.823 -0.048 0.000 1.090 81 V HN 0.678 nan 8.190 nan 0.000 0.486 82 N N 4.059 122.689 118.700 -0.117 0.000 2.422 82 N HA 0.275 5.015 4.740 0.000 0.000 0.264 82 N C -0.956 174.443 175.510 -0.186 0.000 1.063 82 N CA -0.166 52.853 53.050 -0.051 0.000 0.959 82 N CB 1.299 39.770 38.487 -0.027 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 2.518 83 Y HA 0.267 4.817 4.550 -0.000 0.000 0.344 83 Y C 0.538 176.309 175.900 -0.215 0.000 0.982 83 Y CA -0.864 57.156 58.100 -0.134 0.000 1.234 83 Y CB 0.535 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 4.056 124.449 120.570 -0.296 0.000 2.452 84 I HA 0.103 4.273 4.170 0.000 0.000 0.287 84 I C -0.014 175.748 176.117 -0.591 0.000 1.079 84 I CA -0.283 60.789 61.300 -0.380 0.000 1.387 84 I CB -0.473 37.225 38.000 -0.502 0.000 1.404 84 I HN 0.572 nan 8.210 nan 0.000 0.522 85 H N 3.621 122.658 119.070 -0.056 0.000 2.529 85 H HA 0.688 5.244 4.556 -0.000 0.000 0.348 85 H C -0.080 175.425 175.328 0.294 0.000 1.152 85 H CA -0.634 55.483 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 0.752 nan 8.280 nan 0.000 0.515 86 A N 2.971 126.083 122.820 0.487 0.000 2.253 86 A HA 0.323 4.643 4.320 0.000 0.000 0.316 86 A C -0.608 177.080 177.584 0.174 0.000 1.327 86 A CA -0.891 51.339 52.037 0.321 0.000 0.917 86 A CB -0.058 19.161 19.000 0.365 0.000 1.162 86 A HN 0.729 nan 8.150 nan 0.000 0.535 87 N N 2.778 121.515 118.700 0.061 0.000 2.444 87 N HA 0.432 5.172 4.740 0.000 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 1.035 121.588 120.570 -0.029 0.000 2.355 88 I HA 0.190 4.360 4.170 0.000 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 6.327 126.707 120.400 -0.033 0.000 2.440 89 D HA 0.342 4.982 4.640 0.000 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 42.168 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 -0.008 0.000 2.191 90 L HA -0.089 4.251 4.340 0.000 0.000 0.212 90 L C 2.416 179.285 176.870 -0.002 0.000 1.103 90 L CA 1.530 56.369 54.840 -0.001 0.000 0.769 90 L CB -0.595 41.468 42.059 0.008 0.000 0.908 90 L HN 0.508 nan 8.230 nan 0.000 0.438 91 T N -3.813 110.738 114.554 -0.006 0.000 2.867 91 T HA -0.153 4.197 4.350 0.000 0.000 0.268 91 T C 1.280 175.976 174.700 -0.006 0.000 1.057 91 T CA 0.538 62.635 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 1.769 121.563 119.800 -0.011 0.000 2.815 92 Q HA 0.189 4.529 4.340 0.000 0.000 0.235 92 Q C 1.229 177.222 176.000 -0.012 0.000 1.354 92 Q CA 0.084 55.880 55.803 -0.013 0.000 0.953 92 Q CB 0.285 29.011 28.738 -0.019 0.000 1.613 92 Q HN 0.433 nan 8.270 nan 0.000 0.572 93 T N 0.411 114.961 114.554 -0.005 0.000 2.803 93 T HA -0.171 4.179 4.350 0.000 0.000 0.269 93 T C 1.545 176.245 174.700 -0.001 0.000 1.052 93 T CA 1.566 63.666 62.100 -0.001 0.000 1.136 93 T CB 0.386 69.256 68.868 0.004 0.000 0.864 93 T HN 0.592 nan 8.240 nan 0.000 0.467 94 A N 1.294 124.112 122.820 -0.004 0.000 1.872 94 A HA 0.084 4.404 4.320 0.000 0.000 0.214 94 A C 1.220 178.799 177.584 -0.009 0.000 1.187 94 A CA 0.878 52.913 52.037 -0.003 0.000 0.614 94 A CB 0.013 19.011 19.000 -0.003 0.000 0.826 94 A HN 0.552 nan 8.150 nan 0.000 0.442 95 N N -0.661 118.028 118.700 -0.018 0.000 2.690 95 N HA 0.255 4.995 4.740 0.000 0.000 0.255 95 N C -2.571 172.909 175.510 -0.050 0.000 1.195 95 N CA -0.874 52.156 53.050 -0.032 0.000 0.790 95 N CB 1.724 40.194 38.487 -0.029 0.000 1.216 95 N HN 0.074 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 0.567 32.235 31.700 -0.053 0.000 0.790 97 V N 0.907 120.695 119.914 -0.210 0.000 2.465 97 V HA 0.382 4.502 4.120 0.000 0.000 0.279 97 V C 0.354 176.310 176.094 -0.231 0.000 1.045 97 V CA -0.228 61.859 62.300 -0.356 0.000 0.938 97 V CB 0.962 32.301 31.823 -0.807 0.000 0.986 97 V HN 0.149 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 5.282 4.470 0.000 0.000 0.280 98 S C -1.110 173.478 174.600 -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 2.274 123.522 121.223 0.042 0.000 2.334 99 L HA 0.829 5.169 4.340 0.000 0.000 0.272 99 L C -0.159 176.784 176.870 0.123 0.000 1.020 99 L CA -0.588 54.328 54.840 0.126 0.000 0.812 99 L CB 2.084 44.250 42.059 0.179 0.000 1.264 99 L HN 1.027 nan 8.230 nan 0.000 0.439 100 S N 0.749 116.544 115.700 0.157 0.000 2.566 100 S HA 0.735 5.205 4.470 0.000 0.000 0.273 100 S C -0.855 173.841 174.600 0.160 0.000 1.157 100 S CA -0.823 57.456 58.200 0.133 0.000 0.938 100 S CB 1.782 65.041 63.200 0.099 0.000 1.087 100 S HN 0.721 nan 8.310 nan 0.000 0.474 101 A N 2.681 125.575 122.820 0.122 0.000 2.269 101 A HA 0.706 5.026 4.320 0.000 0.000 0.302 101 A C 0.085 177.750 177.584 0.135 0.000 1.266 101 A CA -0.443 51.662 52.037 0.113 0.000 0.894 101 A CB 0.133 19.176 19.000 0.072 0.000 1.147 101 A HN 0.857 nan 8.150 nan 0.000 0.537 102 E N 0.690 121.017 120.200 0.211 0.000 2.299 102 E HA 0.394 4.744 4.350 0.000 0.000 0.260 102 E C 1.006 177.737 176.600 0.218 0.000 0.944 102 E CA -0.076 56.436 56.400 0.187 0.000 0.815 102 E CB 1.457 31.253 29.700 0.160 0.000 1.252 102 E HN 0.713 nan 8.360 nan 0.000 0.418 103 T N -1.493 113.141 114.554 0.134 0.000 2.777 103 T HA 0.055 4.405 4.350 0.000 0.000 0.266 103 T C 0.754 175.523 174.700 0.114 0.000 1.040 103 T CA 0.722 62.896 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 4.958 4.320 0.000 0.000 0.290 104 A C -0.691 176.572 177.584 -0.535 0.000 1.143 104 A CA -0.878 50.856 52.037 -0.505 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 1.744 119.956 118.700 -0.814 0.000 2.434 105 N HA 0.014 4.754 4.740 0.000 0.000 0.273 105 N C -0.675 174.839 175.510 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 38.121 38.487 -0.184 0.000 1.355 105 N HN 0.475 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 4.759 4.740 0.000 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 0.213 38.535 38.487 -0.276 0.000 1.247 106 N HN 0.232 nan 8.380 nan 0.000 0.510 107 S N 1.519 117.295 115.700 0.127 0.000 2.488 107 S HA 0.017 4.487 4.470 0.000 0.000 0.278 107 S C 1.441 176.081 174.600 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 2.677 121.410 118.700 0.055 0.000 2.387 108 N HA 0.149 4.889 4.740 0.000 0.000 0.176 108 N C 1.057 176.591 175.510 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 37.892 38.487 0.001 0.000 1.019 108 N HN 0.759 nan 8.380 nan 0.000 0.435 109 G N -0.189 108.657 108.800 0.076 0.000 2.212 109 G HA2 -0.224 3.736 3.960 0.000 0.000 0.255 109 G HA3 -0.224 3.736 3.960 0.000 0.000 0.255 109 G C -0.427 174.470 174.900 -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 0.971 120.846 119.914 -0.064 0.000 2.529 110 V HA 0.151 4.271 4.120 0.000 0.000 0.292 110 V C 0.922 176.724 176.094 -0.487 0.000 1.028 110 V CA -0.015 62.176 62.300 -0.182 0.000 1.074 110 V CB 1.493 33.258 31.823 -0.097 0.000 0.958 110 V HN 0.421 nan 8.190 nan 0.000 0.481 111 D N 5.043 125.064 120.400 -0.632 0.000 2.455 111 D HA 0.079 4.719 4.640 0.000 0.000 0.234 111 D C 1.225 177.254 176.300 -0.451 0.000 1.224 111 D CA -0.121 53.283 54.000 -0.994 0.000 0.999 111 D CB 0.483 40.948 40.800 -0.558 0.000 1.072 111 D HN 0.611 nan 8.370 nan 0.000 0.514 112 I N 0.375 120.757 120.570 -0.313 0.000 2.439 112 I HA -0.127 4.043 4.170 0.000 0.000 0.251 112 I C 1.558 177.684 176.117 0.015 0.000 1.139 112 I CA 0.394 61.658 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 0.018 nan 8.210 nan 0.000 0.427 113 N N 1.824 120.582 118.700 0.097 0.000 2.216 113 N HA -0.099 4.641 4.740 0.000 0.000 0.183 113 N C 1.421 176.963 175.510 0.052 0.000 1.017 113 N CA 1.330 54.444 53.050 0.108 0.000 0.861 113 N CB -0.369 38.229 38.487 0.185 0.000 0.986 113 N HN 0.572 nan 8.380 nan 0.000 0.428 114 N N -0.118 118.601 118.700 0.032 0.000 2.436 114 N HA 0.044 4.784 4.740 0.000 0.000 0.178 114 N C 1.156 176.661 175.510 -0.008 0.000 1.026 114 N CA 0.486 53.546 53.050 0.016 0.000 0.880 114 N CB 0.560 39.062 38.487 0.024 0.000 1.061 114 N HN 0.108 nan 8.380 nan 0.000 0.434 115 G N -0.103 108.672 108.800 -0.041 0.000 3.107 115 G HA2 0.545 4.505 3.960 0.000 0.000 0.232 115 G HA3 0.545 4.505 3.960 0.000 0.000 0.232 115 G C -0.495 174.379 174.900 -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 -1.877 113.799 115.700 -0.041 0.000 2.738 116 S HA 0.863 5.333 4.470 0.000 0.000 0.284 116 S C 0.424 174.996 174.600 -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 -0.790 107.989 108.800 -0.035 0.000 2.462 117 G HA2 0.021 3.981 3.960 0.000 0.000 0.685 117 G HA3 0.021 3.981 3.960 0.000 0.000 0.685 117 G C -1.569 173.314 174.900 -0.030 0.000 1.295 117 G CA -0.739 44.339 45.100 -0.036 0.000 0.941 117 G HN 0.835 nan 8.290 nan 0.000 0.554 118 V N 0.653 120.551 119.914 -0.026 0.000 2.370 118 V HA 0.603 4.723 4.120 0.000 0.000 0.283 118 V C 0.367 176.456 176.094 -0.007 0.000 1.023 118 V CA -0.631 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 0.998 nan 8.190 nan 0.000 0.443 119 L N 6.437 127.668 121.223 0.014 0.000 2.290 119 L HA 0.489 4.829 4.340 0.000 0.000 0.284 119 L C -0.070 176.843 176.870 0.072 0.000 1.078 119 L CA 0.347 55.217 54.840 0.050 0.000 0.815 119 L CB 0.497 42.616 42.059 0.101 0.000 1.162 119 L HN 0.571 nan 8.230 nan 0.000 0.435 120 K N 4.484 124.933 120.400 0.081 0.000 2.292 120 K HA 0.731 5.051 4.320 0.000 0.000 0.257 120 K C -1.692 175.030 176.600 0.203 0.000 0.940 120 K CA -0.789 55.566 56.287 0.113 0.000 0.811 120 K CB 2.554 35.058 32.500 0.007 0.000 1.120 120 K HN 0.437 nan 8.250 nan 0.000 0.428 121 V N 3.490 123.592 119.914 0.313 0.000 2.697 121 V HA 0.153 4.273 4.120 0.000 0.000 0.300 121 V C -1.090 175.183 176.094 0.299 0.000 1.115 121 V CA -0.830 61.651 62.300 0.302 0.000 0.912 121 V CB 1.388 33.344 31.823 0.223 0.000 1.024 121 V HN 1.052 nan 8.190 nan 0.000 0.431 122 C N 7.002 126.371 119.300 0.115 0.000 2.593 122 C HA 0.559 5.019 4.460 0.000 0.000 0.409 122 C C 1.222 176.215 174.990 0.005 0.000 1.304 122 C CA 0.418 59.289 59.018 -0.245 0.000 2.007 122 C CB -0.345 27.168 27.740 -0.378 0.000 2.614 122 C HN 0.978 nan 8.230 nan 0.000 0.585 123 F N 1.344 121.234 119.950 -0.099 0.000 2.784 123 F HA 0.504 5.031 4.527 0.000 0.000 0.316 123 F C 0.086 175.853 175.800 -0.056 0.000 1.026 123 F CA -0.302 57.659 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 0.862 120.925 120.400 -0.561 0.000 2.819 124 D HA 0.522 5.162 4.640 0.000 0.000 0.232 124 D C -1.214 174.882 176.300 -0.341 0.000 1.160 124 D CA -0.310 53.496 54.000 -0.323 0.000 0.858 124 D CB 2.765 43.434 40.800 -0.219 0.000 1.610 124 D HN 0.128 nan 8.370 nan 0.000 0.481 125 I N 2.326 122.741 120.570 -0.258 0.000 2.390 125 I HA 0.288 4.458 4.170 0.000 0.000 0.283 125 I C -0.466 175.493 176.117 -0.264 0.000 1.016 125 I CA -0.840 60.238 61.300 -0.370 0.000 1.151 125 I CB 1.792 39.544 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 4.416 4.120 0.000 0.000 0.274 126 V C 0.286 176.289 176.094 -0.151 0.000 1.028 126 V CA -0.375 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 4.167 118.647 114.554 -0.123 0.000 2.743 127 T HA 0.514 4.864 4.350 0.000 0.000 0.293 127 T C 0.394 175.055 174.700 -0.065 0.000 0.945 127 T CA -0.377 61.667 62.100 -0.094 0.000 1.030 127 T CB 0.975 69.793 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 0.801 5.151 4.350 0.000 0.000 0.288 128 T C 0.354 175.039 174.700 -0.025 0.000 1.045 128 T CA -0.865 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 -0.323 115.364 115.700 -0.021 0.000 2.786 129 S HA 0.690 5.160 4.470 0.000 0.000 0.302 129 S C 1.611 176.205 174.600 -0.011 0.000 1.080 129 S CA -0.294 57.897 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 0.150 108.945 108.800 -0.008 0.000 2.430 130 G HA2 0.040 4.000 3.960 0.000 0.000 0.216 130 G HA3 0.040 4.000 3.960 0.000 0.000 0.216 130 G C 1.323 176.219 174.900 -0.007 0.000 1.146 130 G CA 1.282 46.379 45.100 -0.006 0.000 0.793 130 G HN 0.891 nan 8.290 nan 0.000 0.537 131 T N -2.315 112.234 114.554 -0.009 0.000 2.904 131 T HA 0.478 4.828 4.350 0.000 0.000 0.243 131 T C 1.375 176.068 174.700 -0.013 0.000 1.024 131 T CA 1.111 63.205 62.100 -0.010 0.000 1.158 131 T CB 0.204 69.066 68.868 -0.010 0.000 0.867 131 T HN 0.396 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 4.525 3.960 0.000 0.000 0.233 132 G HA3 0.565 4.525 3.960 0.000 0.000 0.233 132 G C -1.403 173.480 174.900 -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 1.203 121.096 119.914 -0.035 0.000 2.509 133 V HA 0.384 4.504 4.120 0.000 0.000 0.284 133 V C 1.438 177.509 176.094 -0.038 0.000 1.047 133 V CA 0.475 62.749 62.300 -0.043 0.000 0.952 133 V CB 1.063 32.853 31.823 -0.056 0.000 0.988 133 V HN 1.013 nan 8.190 nan 0.000 0.469 134 T N 0.171 114.701 114.554 -0.039 0.000 2.988 134 T HA 0.156 4.506 4.350 0.000 0.000 0.240 134 T C 0.663 175.340 174.700 -0.038 0.000 1.014 134 T CA 0.592 62.672 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 0.792 nan 8.240 nan 0.000 0.440 135 S N 0.085 115.757 115.700 -0.048 0.000 2.556 135 S HA 0.645 5.115 4.470 0.000 0.000 0.271 135 S C -1.305 173.256 174.600 -0.065 0.000 1.135 135 S CA -0.820 57.350 58.200 -0.050 0.000 0.858 135 S CB 2.093 65.266 63.200 -0.045 0.000 1.114 135 S HN 0.267 nan 8.310 nan 0.000 0.468 136 T N 1.892 116.410 114.554 -0.061 0.000 2.879 136 T HA 0.574 4.924 4.350 0.000 0.000 0.290 136 T C -1.096 173.570 174.700 -0.058 0.000 0.993 136 T CA -0.704 61.355 62.100 -0.067 0.000 0.975 136 T CB 1.376 70.210 68.868 -0.058 0.000 0.981 136 T HN 0.719 nan 8.240 nan 0.000 0.439 137 K N 4.159 124.515 120.400 -0.074 0.000 2.502 137 K HA 0.510 4.830 4.320 0.000 0.000 0.254 137 K C -2.931 173.634 176.600 -0.058 0.000 0.947 137 K CA -2.225 54.026 56.287 -0.060 0.000 0.834 137 K CB 1.522 33.983 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 -0.004 0.000 0.810 138 P CB 0.611 32.326 31.700 0.026 0.000 1.008 139 I N 1.677 122.252 120.570 0.009 0.000 2.692 139 I HA 0.010 4.180 4.170 0.000 0.000 0.284 139 I C 1.045 177.177 176.117 0.024 0.000 1.159 139 I CA -0.167 61.145 61.300 0.021 0.000 1.423 139 I CB 0.705 38.727 38.000 0.037 0.000 1.380 139 I HN 0.127 nan 8.210 nan 0.000 0.580 140 V N 7.236 127.161 119.914 0.019 0.000 2.763 140 V HA -0.051 4.069 4.120 0.000 0.000 0.306 140 V C 0.467 176.569 176.094 0.012 0.000 1.059 140 V CA 0.011 62.318 62.300 0.012 0.000 1.138 140 V CB 0.752 32.582 31.823 0.011 0.000 0.940 140 V HN 0.725 nan 8.190 nan 0.000 0.489 141 Q N 4.213 124.013 119.800 -0.000 0.000 2.509 141 Q HA 0.283 4.623 4.340 0.000 0.000 0.230 141 Q C -0.268 175.728 176.000 -0.006 0.000 1.089 141 Q CA -0.278 55.521 55.803 -0.006 0.000 0.901 141 Q CB 0.884 29.608 28.738 -0.023 0.000 1.208 141 Q HN 0.790 nan 8.270 nan 0.000 0.529 142 T N 1.516 116.070 114.554 0.001 0.000 2.817 142 T HA 0.104 4.454 4.350 0.000 0.000 0.295 142 T C 0.289 174.985 174.700 -0.005 0.000 0.958 142 T CA 0.111 62.212 62.100 0.001 0.000 1.157 142 T CB 0.426 69.300 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 4.717 4.470 0.000 0.000 0.249 143 S C 0.390 174.987 174.600 -0.005 0.000 1.298 143 S CA -0.816 57.378 58.200 -0.009 0.000 1.125 143 S CB 0.404 63.598 63.200 -0.011 0.000 1.054 143 S HN 0.697 nan 8.310 nan 0.000 0.484 144 T N 4.495 119.046 114.554 -0.004 0.000 2.752 144 T HA 0.405 4.755 4.350 0.000 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 -0.111 68.758 68.868 0.002 0.000 0.884 144 T HN 0.339 nan 8.240 nan 0.000 0.525 145 L N 2.316 123.539 121.223 -0.001 0.000 2.309 145 L HA 0.493 4.833 4.340 0.000 0.000 0.261 145 L C 1.060 177.930 176.870 0.000 0.000 1.021 145 L CA -0.868 53.971 54.840 -0.001 0.000 0.823 145 L CB 2.015 44.072 42.059 -0.003 0.000 1.366 145 L HN 0.411 nan 8.230 nan 0.000 0.423 146 D N -0.560 119.841 120.400 0.001 0.000 2.527 146 D HA 0.052 4.692 4.640 0.000 0.000 0.249 146 D C 0.082 176.382 176.300 -0.001 0.000 1.029 146 D CA 0.805 54.806 54.000 0.001 0.000 0.951 146 D CB 0.841 41.643 40.800 0.003 0.000 1.093 146 D HN 0.293 nan 8.370 nan 0.000 0.464 147 S N -0.521 115.177 115.700 -0.002 0.000 2.547 147 S HA 0.614 5.084 4.470 0.000 0.000 0.281 147 S C -1.034 173.563 174.600 -0.005 0.000 1.118 147 S CA -0.690 57.507 58.200 -0.004 0.000 0.947 147 S CB 0.725 63.922 63.200 -0.004 0.000 1.053 147 S HN 0.101 nan 8.310 nan 0.000 0.482 148 I N 3.365 123.931 120.570 -0.007 0.000 2.406 148 I HA 0.358 4.528 4.170 0.000 0.000 0.290 148 I C -0.270 175.841 176.117 -0.010 0.000 0.999 148 I CA -0.427 60.868 61.300 -0.008 0.000 1.124 148 I CB 2.163 40.158 38.000 -0.009 0.000 1.289 148 I HN 0.491 nan 8.210 nan 0.000 0.441 149 S N 5.467 121.162 115.700 -0.009 0.000 2.457 149 S HA 0.364 4.834 4.470 0.000 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 0.950 64.144 63.200 -0.009 0.000 1.114 149 S HN 0.378 nan 8.310 nan 0.000 0.484 150 V N 2.988 122.895 119.914 -0.012 0.000 2.881 150 V HA 0.469 4.589 4.120 0.000 0.000 0.316 150 V C 0.146 176.232 176.094 -0.013 0.000 1.070 150 V CA -0.660 61.633 62.300 -0.012 0.000 0.976 150 V CB 1.958 33.774 31.823 -0.012 0.000 1.038 150 V HN 0.670 nan 8.190 nan 0.000 0.446 151 N N 1.940 120.633 118.700 -0.012 0.000 2.322 151 N HA 0.141 4.881 4.740 0.000 0.000 0.186 151 N C -0.504 174.998 175.510 -0.013 0.000 1.037 151 N CA 0.647 53.689 53.050 -0.013 0.000 0.869 151 N CB 0.349 38.830 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 5.144 4.640 0.000 0.000 0.232 152 D C -0.822 175.472 176.300 -0.011 0.000 1.053 152 D CA -0.370 53.623 54.000 -0.011 0.000 0.914 152 D CB 2.736 43.530 40.800 -0.010 0.000 1.431 152 D HN -0.097 nan 8.370 nan 0.000 0.483 153 M N 0.523 120.117 119.600 -0.011 0.000 2.421 153 M HA 0.468 4.948 4.480 0.000 0.000 0.287 153 M C -1.839 174.455 176.300 -0.009 0.000 1.183 153 M CA -0.242 55.052 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 0.323 nan 8.290 nan 0.000 0.470 154 T N 3.306 117.854 114.554 -0.009 0.000 2.890 154 T HA 0.575 4.925 4.350 0.000 0.000 0.295 154 T C -1.111 173.584 174.700 -0.008 0.000 0.993 154 T CA -0.512 61.584 62.100 -0.008 0.000 0.979 154 T CB 1.427 70.290 68.868 -0.008 0.000 0.967 154 T HN 0.428 nan 8.240 nan 0.000 0.441 155 V N 3.296 123.206 119.914 -0.007 0.000 2.435 155 V HA 0.384 4.504 4.120 0.000 0.000 0.290 155 V C 1.209 177.299 176.094 -0.006 0.000 1.030 155 V CA -0.499 61.797 62.300 -0.007 0.000 0.881 155 V CB 1.712 33.532 31.823 -0.006 0.000 0.983 155 V HN 1.056 nan 8.190 nan 0.000 0.445 156 S N 2.320 118.016 115.700 -0.007 0.000 2.503 156 S HA 0.212 4.682 4.470 0.000 0.000 0.215 156 S C 1.063 175.660 174.600 -0.005 0.000 1.003 156 S CA 0.406 58.602 58.200 -0.007 0.000 0.910 156 S CB 0.538 63.733 63.200 -0.008 0.000 0.790 156 S HN 0.861 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 4.614 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 -0.513 174.386 174.900 -0.001 0.000 2.030 157 G CA -0.177 44.922 45.100 -0.003 0.000 0.731 157 G HN 0.427 nan 8.290 nan 0.000 0.795 158 S N -1.032 114.667 115.700 -0.001 0.000 2.570 158 S HA 0.558 5.028 4.470 0.000 0.000 0.270 158 S C -1.343 173.256 174.600 -0.000 0.000 1.149 158 S CA -0.420 57.780 58.200 0.000 0.000 0.837 158 S CB 1.791 64.992 63.200 0.002 0.000 1.124 158 S HN 0.398 nan 8.310 nan 0.000 0.465 159 I N 1.855 122.425 120.570 -0.000 0.000 2.378 159 I HA 0.337 4.507 4.170 0.000 0.000 0.291 159 I C -0.739 175.378 176.117 -0.000 0.000 0.992 159 I CA -0.537 60.762 61.300 -0.001 0.000 1.154 159 I CB 1.454 39.452 38.000 -0.003 0.000 1.315 159 I HN 0.511 nan 8.210 nan 0.000 0.448 160 D N 6.590 126.990 120.400 0.001 0.000 2.313 160 D HA 0.386 5.026 4.640 0.000 0.000 0.239 160 D C -0.533 175.766 176.300 -0.001 0.000 1.142 160 D CA -0.213 53.788 54.000 0.002 0.000 0.847 160 D CB 1.053 41.856 40.800 0.004 0.000 1.082 160 D HN 0.307 nan 8.370 nan 0.000 0.480 161 V N 2.025 121.938 119.914 -0.002 0.000 2.667 161 V HA 0.732 4.852 4.120 0.000 0.000 0.308 161 V C -2.420 173.670 176.094 -0.006 0.000 1.048 161 V CA -2.318 59.978 62.300 -0.006 0.000 0.928 161 V CB 1.306 33.123 31.823 -0.010 0.000 1.004 161 V HN 0.405 nan 8.190 nan 0.000 0.444 162 P HA 0.289 nan 4.420 nan 0.000 0.265 162 P C -0.623 176.669 177.300 -0.013 0.000 1.222 162 P CA 0.097 63.191 63.100 -0.009 0.000 0.767 162 P CB 0.640 32.331 31.700 -0.015 0.000 0.801 163 V N 5.096 125.012 119.914 0.004 0.000 2.394 163 V HA 0.324 4.444 4.120 0.000 0.000 0.282 163 V C 0.116 176.234 176.094 0.040 0.000 1.031 163 V CA -0.333 61.977 62.300 0.016 0.000 0.881 163 V CB 1.310 33.149 31.823 0.026 0.000 0.982 163 V HN 0.404 nan 8.190 nan 0.000 0.451 164 Q N 2.421 122.257 119.800 0.061 0.000 2.340 164 Q HA 0.661 5.001 4.340 0.000 0.000 0.268 164 Q C -0.242 175.969 176.000 0.351 0.000 1.031 164 Q CA -0.395 55.505 55.803 0.161 0.000 0.804 164 Q CB 2.319 31.103 28.738 0.077 0.000 1.286 164 Q HN 0.959 nan 8.270 nan 0.000 0.448 165 T N -0.303 114.434 114.554 0.306 0.000 2.856 165 T HA 0.831 5.181 4.350 0.000 0.000 0.283 165 T C -1.034 173.686 174.700 0.034 0.000 1.008 165 T CA -0.848 61.375 62.100 0.205 0.000 0.997 165 T CB 1.198 70.128 68.868 0.103 0.000 0.992 165 T HN 0.394 nan 8.240 nan 0.000 0.454 166 L N 1.542 122.635 121.223 -0.217 0.000 2.482 166 L HA 0.669 5.009 4.340 0.000 0.000 0.263 166 L C -0.958 175.771 176.870 -0.236 0.000 0.957 166 L CA -0.215 54.388 54.840 -0.395 0.000 0.836 166 L CB 2.641 44.059 42.059 -1.068 0.000 1.324 166 L HN 0.919 nan 8.230 nan 0.000 0.406 167 T N 3.917 118.390 114.554 -0.135 0.000 2.842 167 T HA 0.543 4.893 4.350 0.000 0.000 0.308 167 T C -0.712 173.961 174.700 -0.045 0.000 1.041 167 T CA -0.338 61.727 62.100 -0.058 0.000 0.964 167 T CB 1.053 69.907 68.868 -0.023 0.000 0.972 167 T HN 0.300 nan 8.240 nan 0.000 0.460 168 V N 3.907 123.802 119.914 -0.031 0.000 2.370 168 V HA 0.280 4.400 4.120 0.000 0.000 0.279 168 V C 0.300 176.420 176.094 0.042 0.000 1.029 168 V CA -0.790 61.511 62.300 0.002 0.000 0.870 168 V CB 1.411 33.232 31.823 -0.003 0.000 0.984 168 V HN 0.726 nan 8.190 nan 0.000 0.451 169 E N 3.981 124.212 120.200 0.051 0.000 1.856 169 E HA 0.276 4.626 4.350 0.000 0.000 0.263 169 E C 1.223 177.870 176.600 0.078 0.000 1.137 169 E CA -0.007 56.431 56.400 0.063 0.000 1.007 169 E CB 1.085 30.815 29.700 0.049 0.000 1.117 169 E HN 0.772 nan 8.360 nan 0.000 0.438 170 A N 2.475 125.348 122.820 0.087 0.000 1.958 170 A HA -0.018 4.302 4.320 0.000 0.000 0.221 170 A C 1.221 178.859 177.584 0.091 0.000 1.178 170 A CA 1.589 53.683 52.037 0.095 0.000 0.642 170 A CB -0.395 18.671 19.000 0.111 0.000 0.816 170 A HN 0.718 nan 8.150 nan 0.000 0.453 171 G N -3.165 105.676 108.800 0.068 0.000 2.479 171 G HA2 0.219 4.179 3.960 0.000 0.000 0.686 171 G HA3 0.219 4.179 3.960 0.000 0.000 0.686 171 G C -0.045 174.855 174.900 -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 -1.494 117.186 118.700 -0.034 0.000 2.857 172 N HA -0.057 4.683 4.740 0.000 0.000 0.242 172 N C 1.616 177.068 175.510 -0.098 0.000 0.983 172 N CA 3.375 56.366 53.050 -0.097 0.000 0.934 172 N CB -0.969 37.411 38.487 -0.178 0.000 1.115 172 N HN 2.576 nan 8.380 nan 0.000 0.593 173 G N -1.758 107.016 108.800 -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 -0.579 174.331 174.900 0.017 0.000 1.026 173 G CA -0.112 44.975 45.100 -0.020 0.000 0.693 173 G HN 0.378 nan 8.290 nan 0.000 0.499 174 L N 0.756 122.004 121.223 0.042 0.000 2.317 174 L HA 0.861 5.201 4.340 0.000 0.000 0.281 174 L C -0.123 176.828 176.870 0.136 0.000 1.024 174 L CA -0.763 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 4.347 124.261 119.800 0.191 0.000 2.337 175 Q HA 0.615 4.955 4.340 0.000 0.000 0.270 175 Q C -1.999 174.124 176.000 0.205 0.000 1.043 175 Q CA -0.654 55.264 55.803 0.192 0.000 0.794 175 Q CB 1.693 30.565 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 0.121 0.000 2.343 176 L HA 0.403 4.743 4.340 0.000 0.000 0.278 176 L C -0.491 176.406 176.870 0.045 0.000 0.996 176 L CA -0.694 54.160 54.840 0.023 0.000 0.831 176 L CB 1.956 43.992 42.059 -0.038 0.000 1.232 176 L HN 0.487 nan 8.230 nan 0.000 0.413 177 Q N 4.419 124.269 119.800 0.082 0.000 2.465 177 Q HA 0.413 4.753 4.340 0.000 0.000 0.237 177 Q C -1.207 174.815 176.000 0.035 0.000 1.051 177 Q CA -0.668 55.202 55.803 0.112 0.000 0.874 177 Q CB 1.210 30.139 28.738 0.318 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 4.776 4.340 0.000 0.000 0.281 178 L C 0.315 177.280 176.870 0.158 0.000 1.070 178 L CA 0.075 54.955 54.840 0.066 0.000 0.805 178 L CB 1.659 43.744 42.059 0.043 0.000 1.174 178 L HN 0.349 nan 8.230 nan 0.000 0.434 179 T N 2.516 117.180 114.554 0.182 0.000 3.068 179 T HA 0.223 4.573 4.350 0.000 0.000 0.364 179 T C -0.316 174.452 174.700 0.112 0.000 1.161 179 T CA -0.683 61.514 62.100 0.161 0.000 1.155 179 T CB 0.444 69.362 68.868 0.083 0.000 1.060 179 T HN 0.379 nan 8.240 nan 0.000 0.513 180 K N 3.274 123.757 120.400 0.138 0.000 2.258 180 K HA 0.344 4.664 4.320 0.000 0.000 0.284 180 K C -0.490 176.066 176.600 -0.074 0.000 1.051 180 K CA -0.433 55.797 56.287 -0.095 0.000 0.923 180 K CB 0.487 32.710 32.500 -0.462 0.000 1.046 180 K HN 0.362 nan 8.250 nan 0.000 0.474 181 K N 3.348 123.703 120.400 -0.075 0.000 2.397 181 K HA 0.123 4.443 4.320 0.000 0.000 0.253 181 K C -0.354 176.216 176.600 -0.050 0.000 0.932 181 K CA -0.770 55.490 56.287 -0.045 0.000 0.795 181 K CB 1.427 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 2.479 121.153 118.700 -0.045 0.000 2.753 182 N HA -0.248 4.492 4.740 0.000 0.000 0.251 182 N C -0.755 174.719 175.510 -0.060 0.000 1.097 182 N CA 1.201 54.225 53.050 -0.043 0.000 0.786 182 N CB -1.049 37.420 38.487 -0.030 0.000 1.137 182 N HN 0.964 nan 8.380 nan 0.000 0.566 183 N N -1.953 116.692 118.700 -0.092 0.000 2.714 183 N HA -0.259 4.481 4.740 0.000 0.000 0.250 183 N C -0.041 175.409 175.510 -0.100 0.000 1.117 183 N CA 1.461 54.438 53.050 -0.122 0.000 0.719 183 N CB -0.950 37.480 38.487 -0.095 0.000 1.081 183 N HN 0.765 nan 8.380 nan 0.000 0.557 184 D N -0.419 119.934 120.400 -0.079 0.000 3.093 184 D HA 0.180 4.820 4.640 0.000 0.000 0.206 184 D C -0.028 176.274 176.300 0.003 0.000 1.512 184 D CA -0.208 53.778 54.000 -0.024 0.000 1.420 184 D CB 0.102 40.890 40.800 -0.020 0.000 1.166 184 D HN 0.077 nan 8.370 nan 0.000 0.285 185 L N 2.340 123.586 121.223 0.038 0.000 2.360 185 L HA 0.481 4.822 4.340 0.000 0.000 0.276 185 L C -1.175 175.580 176.870 -0.192 0.000 1.121 185 L CA -0.020 54.807 54.840 -0.022 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 6.845 126.518 119.914 -0.401 0.000 2.577 186 V HA 0.436 4.556 4.120 0.000 0.000 0.303 186 V C -0.091 175.829 176.094 -0.290 0.000 1.042 186 V CA -0.538 61.531 62.300 -0.385 0.000 0.872 186 V CB 1.590 33.070 31.823 -0.571 0.000 0.998 186 V HN 0.573 nan 8.190 nan 0.000 0.423 187 I N 4.869 125.372 120.570 -0.110 0.000 2.330 187 I HA 0.422 4.592 4.170 0.000 0.000 0.289 187 I C -0.429 175.673 176.117 -0.025 0.000 1.001 187 I CA -0.708 60.555 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 0.325 nan 8.210 nan 0.000 0.461 188 V N 7.000 126.890 119.914 -0.040 0.000 2.407 188 V HA 0.419 4.539 4.120 0.000 0.000 0.278 188 V C 0.200 176.118 176.094 -0.293 0.000 1.037 188 V CA -0.693 61.528 62.300 -0.132 0.000 0.900 188 V CB 1.227 32.962 31.823 -0.147 0.000 0.983 188 V HN 0.665 nan 8.190 nan 0.000 0.459 189 R N 3.649 123.981 120.500 -0.280 0.000 2.338 189 R HA 0.557 4.897 4.340 0.000 0.000 0.317 189 R C -1.212 174.733 176.300 -0.591 0.000 0.968 189 R CA -0.370 55.499 56.100 -0.386 0.000 0.849 189 R CB 1.350 31.509 30.300 -0.235 0.000 1.128 189 R HN 0.544 nan 8.270 nan 0.000 0.448 190 F N 3.331 123.021 119.950 -0.434 0.000 2.410 190 F HA 0.380 4.907 4.527 -0.000 0.000 0.348 190 F C -0.027 175.440 175.800 -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 39.518 39.000 -0.015 0.000 1.129 190 F HN 0.295 nan 8.300 nan 0.000 0.516 191 F N 0.504 120.610 119.950 0.259 0.000 2.626 191 F HA 0.760 5.287 4.527 -0.000 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 0.162 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 0.670 109.658 108.800 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 -1.293 173.683 174.900 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 -0.397 115.346 115.700 0.071 0.000 2.789 193 S HA 0.543 5.013 4.470 0.000 0.000 0.286 193 S C 0.064 174.655 174.600 -0.016 0.000 1.153 193 S CA -0.335 57.889 58.200 0.039 0.000 1.084 193 S CB 1.618 64.838 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 0.559 4.679 4.120 0.000 0.000 0.291 194 V C 0.453 176.432 176.094 -0.192 0.000 1.039 194 V CA -0.129 62.073 62.300 -0.163 0.000 1.055 194 V CB 0.818 32.457 31.823 -0.306 0.000 0.969 194 V HN 0.957 nan 8.190 nan 0.000 0.482 195 S N 2.515 118.084 115.700 -0.217 0.000 2.536 195 S HA 0.590 5.060 4.470 0.000 0.000 0.271 195 S C -0.584 173.870 174.600 -0.243 0.000 1.134 195 S CA -1.027 57.047 58.200 -0.209 0.000 0.897 195 S CB 1.256 64.373 63.200 -0.138 0.000 1.094 195 S HN 0.874 nan 8.310 nan 0.000 0.473 196 N N -0.268 118.280 118.700 -0.254 0.000 2.610 196 N HA -0.142 4.598 4.740 0.000 0.000 0.271 196 N C -1.260 174.046 175.510 -0.340 0.000 1.146 196 N CA 0.884 53.777 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 0.084 120.389 120.570 -0.442 0.000 2.841 197 I HA 0.341 4.511 4.170 0.000 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 4.439 123.948 119.800 -0.485 0.000 2.297 198 Q HA 0.509 4.849 4.340 0.000 0.000 0.268 198 Q C -1.031 174.996 176.000 0.045 0.000 1.045 198 Q CA -1.173 54.428 55.803 -0.337 0.000 0.861 198 Q CB 1.885 30.174 28.738 -0.749 0.000 1.344 198 Q HN 0.503 nan 8.270 nan 0.000 0.452 199 K N -0.267 120.222 120.400 0.147 0.000 2.412 199 K HA 0.327 4.647 4.320 0.000 0.000 0.281 199 K C 0.569 177.076 176.600 -0.155 0.000 1.027 199 K CA 0.468 56.815 56.287 0.099 0.000 0.989 199 K CB 0.246 32.813 32.500 0.111 0.000 0.935 199 K HN 0.826 nan 8.250 nan 0.000 0.475 200 G N 2.238 110.531 108.800 -0.846 0.000 2.179 200 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 200 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 200 G C -0.702 173.931 174.900 -0.445 0.000 0.977 200 G CA -0.027 44.322 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 0.670 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 -0.713 56.534 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 1.395 120.163 118.700 0.112 0.000 2.399 202 N HA 0.186 4.926 4.740 0.000 0.000 0.250 202 N C -0.209 175.379 175.510 0.129 0.000 1.272 202 N CA -0.130 52.967 53.050 0.079 0.000 0.928 202 N CB 0.426 38.948 38.487 0.059 0.000 1.158 202 N HN 0.109 nan 8.380 nan 0.000 0.463 203 M N 1.507 121.160 119.600 0.089 0.000 2.180 203 M HA 0.080 4.560 4.480 0.000 0.000 0.358 203 M C 1.392 177.776 176.300 0.141 0.000 1.233 203 M CA -0.052 55.305 55.300 0.095 0.000 1.114 203 M CB 0.984 33.628 32.600 0.073 0.000 1.594 203 M HN 0.790 nan 8.290 nan 0.000 0.467 204 S N 2.474 118.240 115.700 0.110 0.000 2.368 204 S HA -0.048 4.422 4.470 0.000 0.000 0.225 204 S C 1.162 175.841 174.600 0.132 0.000 1.030 204 S CA 0.861 59.129 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 1.451 110.324 108.800 0.122 0.000 2.580 205 G HA2 0.413 4.373 3.960 0.000 0.000 0.225 205 G HA3 0.413 4.373 3.960 0.000 0.000 0.225 205 G C -0.215 174.806 174.900 0.202 0.000 1.521 205 G CA -0.086 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 -0.027 114.629 114.554 0.171 0.000 2.932 206 T HA 0.157 4.507 4.350 0.000 0.000 0.312 206 T C -0.690 174.211 174.700 0.334 0.000 1.071 206 T CA 0.195 62.420 62.100 0.208 0.000 1.128 206 T CB 0.731 69.672 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 0.493 5.153 4.660 -0.000 0.000 0.347 207 W C -0.383 176.156 176.519 0.034 0.000 1.136 207 W CA -1.215 56.152 57.345 0.037 0.000 1.286 207 W CB 0.488 29.971 29.460 0.039 0.000 1.253 207 W HN 0.352 nan 8.180 nan 0.000 0.617 208 V N 3.296 123.332 119.914 0.203 0.000 2.572 208 V HA -0.056 4.064 4.120 0.000 0.000 0.291 208 V C -0.070 176.141 176.094 0.195 0.000 1.039 208 V CA -0.356 62.028 62.300 0.139 0.000 1.055 208 V CB -0.200 31.676 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 0.115 4.755 4.640 0.000 0.000 0.238 209 D C 1.180 177.622 176.300 0.236 0.000 1.157 209 D CA -0.124 53.989 54.000 0.188 0.000 0.889 209 D CB 0.494 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 1.723 122.339 120.500 0.193 0.000 2.119 210 R HA -0.145 4.195 4.340 0.000 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 29.617 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 0.280 177.579 177.300 -0.001 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 -1.159 118.851 119.950 0.099 0.000 2.727 212 F HA 0.186 4.713 4.527 0.000 0.000 0.302 212 F C 1.198 177.107 175.800 0.181 0.000 1.097 212 F CA -0.335 57.747 58.000 0.136 0.000 1.330 212 F CB 0.059 39.136 39.000 0.128 0.000 1.084 212 F HN -0.386 nan 8.300 nan 0.000 0.578 213 R N 2.579 123.238 120.500 0.266 0.000 2.401 213 R HA 0.142 4.482 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 -1.488 54.725 56.100 0.187 0.000 1.000 213 R CB -0.071 30.317 30.300 0.147 0.000 0.973 213 R HN -0.059 nan 8.270 nan 0.000 0.438 214 P HA 0.094 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 -0.254 62.951 63.100 0.175 0.000 0.800 214 P CB 0.946 32.719 31.700 0.122 0.000 1.066 215 A N 0.619 123.501 122.820 0.103 0.000 1.929 215 A HA 0.282 4.602 4.320 0.000 0.000 0.216 215 A C 1.203 178.817 177.584 0.050 0.000 1.176 215 A CA 1.700 53.778 52.037 0.069 0.000 0.628 215 A CB -0.928 18.111 19.000 0.066 0.000 0.816 215 A HN 0.746 nan 8.150 nan 0.000 0.444 216 A N -1.530 121.319 122.820 0.048 0.000 2.430 216 A HA 0.579 4.899 4.320 0.000 0.000 0.300 216 A C -0.261 177.320 177.584 -0.004 0.000 1.124 216 A CA -0.225 51.826 52.037 0.023 0.000 0.766 216 A CB 0.813 19.829 19.000 0.026 0.000 1.328 216 A HN 0.916 nan 8.150 nan 0.000 0.424 217 V N 2.105 122.008 119.914 -0.018 0.000 2.434 217 V HA 0.151 4.271 4.120 0.000 0.000 0.281 217 V C -0.517 175.543 176.094 -0.058 0.000 1.005 217 V CA 0.335 62.611 62.300 -0.041 0.000 1.089 217 V CB 0.154 31.963 31.823 -0.024 0.000 0.978 217 V HN 0.712 nan 8.190 nan 0.000 0.474 218 Q N 5.065 124.799 119.800 -0.110 0.000 2.303 218 Q HA 0.381 4.721 4.340 0.000 0.000 0.257 218 Q C -0.164 175.788 176.000 -0.080 0.000 0.941 218 Q CA -0.097 55.630 55.803 -0.126 0.000 0.931 218 Q CB 1.621 30.190 28.738 -0.281 0.000 1.215 218 Q HN 0.774 nan 8.270 nan 0.000 0.437 219 S N 3.735 119.412 115.700 -0.039 0.000 2.411 219 S HA 0.369 4.839 4.470 0.000 0.000 0.304 219 S C 0.184 174.799 174.600 0.026 0.000 1.098 219 S CA -0.490 57.731 58.200 0.035 0.000 1.068 219 S CB 0.046 63.188 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 0.105 0.000 2.265 220 L HA 0.432 4.772 4.340 0.000 0.000 0.289 220 L C -0.259 176.683 176.870 0.121 0.000 1.033 220 L CA -0.874 54.037 54.840 0.118 0.000 0.814 220 L CB 1.083 43.232 42.059 0.149 0.000 1.203 220 L HN 0.297 nan 8.230 nan 0.000 0.423 221 V N 2.663 122.561 119.914 -0.027 0.000 2.555 221 V HA 0.550 4.670 4.120 0.000 0.000 0.286 221 V C 0.834 176.639 176.094 -0.481 0.000 1.044 221 V CA -0.161 61.993 62.300 -0.243 0.000 1.026 221 V CB 0.977 32.680 31.823 -0.200 0.000 0.981 221 V HN 0.901 nan 8.190 nan 0.000 0.480 222 G N 2.367 110.421 108.800 -1.244 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 -1.358 172.853 174.900 -1.148 0.000 1.361 222 G CA -0.431 43.586 45.100 -1.805 0.000 1.047 222 G HN 0.755 nan 8.290 nan 0.000 0.540 223 H N -0.937 117.658 119.070 -0.792 0.000 2.996 223 H HA 0.384 4.940 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 55.288 56.048 -0.307 0.000 1.160 223 H CB 1.953 31.622 29.762 -0.156 0.000 1.820 223 H HN 0.233 nan 8.280 nan 0.000 0.547 224 F N 2.295 121.980 119.950 -0.443 0.000 2.404 224 F HA 0.373 4.900 4.527 -0.000 0.000 0.358 224 F C 1.039 176.670 175.800 -0.283 0.000 1.120 224 F CA -0.378 57.480 58.000 -0.235 0.000 1.144 224 F CB 0.892 39.798 39.000 -0.155 0.000 1.133 224 F HN 0.517 nan 8.300 nan 0.000 0.495 225 A N 2.895 125.791 122.820 0.126 0.000 2.566 225 A HA 0.389 4.709 4.320 0.000 0.000 0.245 225 A C 1.338 179.002 177.584 0.133 0.000 1.056 225 A CA 0.566 52.701 52.037 0.163 0.000 0.757 225 A CB -0.785 18.307 19.000 0.153 0.000 0.979 225 A HN 1.598 nan 8.150 nan 0.000 0.508 226 G N 2.194 111.087 108.800 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 0.270 175.232 174.900 0.103 0.000 0.994 226 G CA 0.821 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 -0.941 119.633 120.500 0.123 0.000 2.905 227 R HA 0.543 4.883 4.340 0.000 0.000 0.260 227 R C -0.193 176.214 176.300 0.178 0.000 1.086 227 R CA -0.284 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 -1.187 119.303 120.400 0.150 0.000 2.424 228 D HA 0.004 4.644 4.640 0.000 0.000 0.220 228 D C -0.173 176.243 176.300 0.193 0.000 1.150 228 D CA -0.207 53.916 54.000 0.205 0.000 0.831 228 D CB 0.352 41.225 40.800 0.122 0.000 0.981 228 D HN 0.451 nan 8.370 nan 0.000 0.500 229 T N -1.622 113.026 114.554 0.156 0.000 2.867 229 T HA 0.663 5.013 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 -0.672 61.545 62.100 0.196 0.000 1.042 229 T CB 1.913 70.843 68.868 0.103 0.000 0.973 229 T HN 0.114 nan 8.240 nan 0.000 0.465 230 S N 1.534 117.439 115.700 0.341 0.000 2.745 230 S HA 0.943 5.413 4.470 0.000 0.000 0.306 230 S C -0.883 173.877 174.600 0.265 0.000 1.137 230 S CA -1.044 57.287 58.200 0.217 0.000 0.900 230 S CB 1.303 64.568 63.200 0.109 0.000 1.176 230 S HN 1.145 nan 8.310 nan 0.000 0.520 231 F N -1.812 118.001 119.950 -0.228 0.000 2.711 231 F HA 0.779 5.306 4.527 -0.000 0.000 0.313 231 F C -1.009 174.597 175.800 -0.324 0.000 1.141 231 F CA -0.931 56.865 58.000 -0.340 0.000 0.941 231 F CB 1.393 40.026 39.000 -0.611 0.000 1.349 231 F HN 1.023 nan 8.300 nan 0.000 0.464 232 H N 1.485 120.343 119.070 -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 -0.094 0.000 1.122 232 H CA -0.916 54.959 56.048 -0.288 0.000 1.217 232 H CB 2.101 31.741 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 0.491 4.661 4.170 0.000 0.000 0.301 233 I C -1.189 175.023 176.117 0.158 0.000 1.003 233 I CA -0.840 60.524 61.300 0.106 0.000 1.127 233 I CB 2.091 40.270 38.000 0.298 0.000 1.304 233 I HN 0.331 nan 8.210 nan 0.000 0.446 234 D N 6.190 126.692 120.400 0.170 0.000 2.427 234 D HA 0.460 5.100 4.640 0.000 0.000 0.226 234 D C -0.441 175.882 176.300 0.038 0.000 1.076 234 D CA 0.008 54.089 54.000 0.134 0.000 0.849 234 D CB 1.424 42.358 40.800 0.223 0.000 1.052 234 D HN 0.462 nan 8.370 nan 0.000 0.515 235 I N 3.260 123.802 120.570 -0.046 0.000 2.269 235 I HA 0.109 4.279 4.170 0.000 0.000 0.293 235 I C 0.399 176.445 176.117 -0.118 0.000 1.106 235 I CA -0.596 60.635 61.300 -0.116 0.000 1.248 235 I CB -0.040 37.846 38.000 -0.190 0.000 1.444 235 I HN 0.175 nan 8.210 nan 0.000 0.497 236 N N 7.810 126.449 118.700 -0.101 0.000 2.415 236 N HA 0.080 4.820 4.740 0.000 0.000 0.248 236 N C -1.649 173.828 175.510 -0.055 0.000 1.271 236 N CA -1.070 51.937 53.050 -0.072 0.000 0.913 236 N CB 0.516 38.956 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 0.782 178.115 177.300 0.055 0.000 1.147 237 P CA 1.023 64.138 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 -0.963 117.771 118.700 0.055 0.000 2.461 238 N HA 0.007 4.747 4.740 0.000 0.000 0.188 238 N C 1.341 176.974 175.510 0.206 0.000 1.134 238 N CA 1.115 54.253 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 0.214 nan 8.380 nan 0.000 0.456 239 G N 0.012 108.834 108.800 0.037 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 0.037 174.691 174.900 -0.410 0.000 0.996 239 G CA 0.240 45.354 45.100 0.024 0.000 0.626 239 G HN 0.789 nan 8.290 nan 0.000 0.509 240 S N 0.358 115.488 115.700 -0.949 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 -0.590 0.000 1.333 240 S CA -0.185 57.186 58.200 -1.382 0.000 1.052 240 S CB 1.394 63.848 63.200 -1.244 0.000 0.884 240 S HN 0.659 nan 8.310 nan 0.000 0.506 241 I N 2.580 122.873 120.570 -0.462 0.000 2.362 241 I HA 0.300 4.470 4.170 0.000 0.000 0.289 241 I C -0.171 175.909 176.117 -0.061 0.000 0.994 241 I CA -0.394 60.810 61.300 -0.160 0.000 1.158 241 I CB 1.794 39.756 38.000 -0.063 0.000 1.315 241 I HN 0.608 nan 8.210 nan 0.000 0.451 242 T N 5.078 119.649 114.554 0.028 0.000 2.770 242 T HA 0.171 4.521 4.350 0.000 0.000 0.283 242 T C -0.556 174.195 174.700 0.085 0.000 0.988 242 T CA -0.431 61.702 62.100 0.054 0.000 0.957 242 T CB 0.950 69.884 68.868 0.110 0.000 0.930 242 T HN 0.479 nan 8.240 nan 0.000 0.443 243 W N 3.749 124.953 121.300 -0.160 0.000 2.216 243 W HA 0.225 4.885 4.660 0.000 0.000 0.326 243 W C -1.318 174.969 176.519 -0.388 0.000 1.319 243 W CA -0.761 56.493 57.345 -0.151 0.000 1.213 243 W CB 0.481 29.874 29.460 -0.111 0.000 1.171 243 W HN 0.870 nan 8.180 nan 0.000 0.557 244 W N 4.787 125.596 121.300 -0.818 0.000 1.832 244 W HA 0.283 4.943 4.660 0.000 0.000 0.297 244 W C 0.694 176.772 176.519 -0.734 0.000 0.891 244 W CA -0.342 56.589 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 0.424 nan 8.180 nan 0.000 0.499 245 G N 0.501 108.675 108.800 -1.043 0.000 2.736 245 G HA2 0.653 4.613 3.960 0.000 0.000 0.229 245 G HA3 0.653 4.613 3.960 0.000 0.000 0.229 245 G C -0.263 174.746 174.900 0.182 0.000 1.380 245 G CA -0.393 44.466 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 4.809 4.320 0.000 0.000 0.257 246 A C 0.166 177.975 177.584 0.376 0.000 1.087 246 A CA -0.511 51.710 52.037 0.308 0.000 0.798 246 A CB 0.049 19.152 19.000 0.172 0.000 1.033 246 A HN 0.505 nan 8.150 nan 0.000 0.488 247 N N 0.975 119.773 118.700 0.163 0.000 2.483 247 N HA 0.236 4.976 4.740 0.000 0.000 0.264 247 N C -0.509 174.950 175.510 -0.084 0.000 1.197 247 N CA 0.172 53.231 53.050 0.014 0.000 0.927 247 N CB 0.439 38.896 38.487 -0.050 0.000 1.065 247 N HN 0.394 nan 8.380 nan 0.000 0.461 248 I N 1.766 122.206 120.570 -0.216 0.000 2.354 248 I HA 0.176 4.346 4.170 0.000 0.000 0.292 248 I C 0.563 176.537 176.117 -0.239 0.000 0.989 248 I CA -0.930 60.218 61.300 -0.253 0.000 1.188 248 I CB 0.904 38.692 38.000 -0.354 0.000 1.342 248 I HN 0.519 nan 8.210 nan 0.000 0.457 249 D N 5.469 125.756 120.400 -0.188 0.000 2.478 249 D HA 0.197 4.837 4.640 0.000 0.000 0.269 249 D C 1.203 177.410 176.300 -0.154 0.000 1.232 249 D CA -0.656 53.247 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 -1.002 119.321 120.400 -0.128 0.000 2.144 250 K HA -0.168 4.152 4.320 0.000 0.000 0.209 250 K C 0.201 176.741 176.600 -0.100 0.000 1.047 250 K CA 1.222 57.443 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 4.328 118.823 114.554 -0.097 0.000 2.817 251 T HA 0.153 4.503 4.350 0.000 0.000 0.295 251 T C -2.438 172.203 174.700 -0.097 0.000 0.958 251 T CA -1.164 60.885 62.100 -0.086 0.000 1.157 251 T CB 0.973 69.792 68.868 -0.081 0.000 0.898 251 T HN 0.218 nan 8.240 nan 0.000 0.536 252 P HA 0.506 nan 4.420 nan 0.000 0.292 252 P C -0.757 176.518 177.300 -0.042 0.000 1.287 252 P CA -0.619 62.440 63.100 -0.067 0.000 0.800 252 P CB 0.527 32.199 31.700 -0.047 0.000 0.945 253 I N 1.844 122.396 120.570 -0.029 0.000 2.404 253 I HA 0.499 4.669 4.170 0.000 0.000 0.293 253 I C 0.565 176.758 176.117 0.128 0.000 0.992 253 I CA -1.075 60.243 61.300 0.029 0.000 1.149 253 I CB 1.667 39.636 38.000 -0.052 0.000 1.315 253 I HN 0.281 nan 8.210 nan 0.000 0.446 254 A N 4.184 127.081 122.820 0.127 0.000 2.546 254 A HA 0.425 4.745 4.320 0.000 0.000 0.243 254 A C 0.413 178.098 177.584 0.170 0.000 1.063 254 A CA 0.059 52.180 52.037 0.139 0.000 0.757 254 A CB -0.335 18.740 19.000 0.126 0.000 0.991 254 A HN 0.754 nan 8.150 nan 0.000 0.503 255 T N 1.864 116.494 114.554 0.127 0.000 2.770 255 T HA 0.763 5.113 4.350 0.000 0.000 0.283 255 T C -0.301 174.497 174.700 0.165 0.000 0.988 255 T CA -0.950 61.203 62.100 0.087 0.000 0.957 255 T CB 1.157 69.981 68.868 -0.072 0.000 0.930 255 T HN 0.680 nan 8.240 nan 0.000 0.443 256 R N 1.474 122.059 120.500 0.141 0.000 2.808 256 R HA 0.917 5.257 4.340 0.000 0.000 0.272 256 R C -0.092 176.259 176.300 0.086 0.000 0.995 256 R CA -0.766 55.396 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 0.928 109.791 108.800 0.106 0.000 2.347 257 G HA2 0.028 3.988 3.960 0.000 0.000 0.321 257 G HA3 0.028 3.988 3.960 0.000 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 -0.736 118.026 118.700 0.104 0.000 2.296 258 N HA 0.730 5.470 4.740 0.000 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 0.023 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 -0.058 108.747 108.800 0.009 0.000 2.683 259 G HA2 0.492 4.452 3.960 0.000 0.000 0.299 259 G HA3 0.492 4.452 3.960 0.000 0.000 0.299 259 G C -0.910 174.004 174.900 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 5.339 4.470 0.000 0.000 0.297 260 S C -0.649 173.932 174.600 -0.031 0.000 1.118 260 S CA -0.800 57.363 58.200 -0.062 0.000 1.074 260 S CB 1.354 64.465 63.200 -0.149 0.000 1.038 260 S HN 1.324 nan 8.310 nan 0.000 0.498 261 Y N -0.919 119.256 120.300 -0.208 0.000 2.638 261 Y HA 0.816 5.366 4.550 -0.000 0.000 0.335 261 Y C -2.061 173.724 175.900 -0.191 0.000 1.155 261 Y CA -1.979 55.989 58.100 -0.220 0.000 1.046 261 Y CB 0.639 39.051 38.460 -0.080 0.000 1.303 261 Y HN 0.481 nan 8.280 nan 0.000 0.460 262 F N 2.362 122.361 119.950 0.081 0.000 2.422 262 F HA 0.540 5.067 4.527 0.000 0.000 0.333 262 F C 0.906 176.771 175.800 0.108 0.000 1.095 262 F CA -1.107 56.889 58.000 -0.007 0.000 1.038 262 F CB 1.440 40.446 39.000 0.010 0.000 1.156 262 F HN 0.589 nan 8.300 nan 0.000 0.483 263 I N 0.762 121.464 120.570 0.220 0.000 2.296 263 I HA -0.072 4.098 4.170 0.000 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 37.951 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 4.320 4.320 0.000 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