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 2x5a_1_H 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 0.004 0.000 1.109 2 T CA 0.000 62.102 62.100 0.004 0.000 1.349 2 T CB 0.000 68.874 68.868 0.009 0.000 0.612 3 I N 2.619 123.182 120.570 -0.011 0.000 2.339 3 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 3 I C 0.148 176.233 176.117 -0.053 0.000 0.994 3 I CA -0.792 60.493 61.300 -0.026 0.000 1.191 3 I CB 1.246 39.217 38.000 -0.048 0.000 1.343 3 I HN 0.177 nan 8.210 nan 0.000 0.458 4 K N 5.987 126.346 120.400 -0.067 0.000 2.299 4 K HA 0.372 4.692 4.320 -0.000 0.000 0.268 4 K C -0.832 175.486 176.600 -0.470 0.000 1.075 4 K CA -0.382 55.774 56.287 -0.218 0.000 0.936 4 K CB 0.919 33.371 32.500 -0.081 0.000 1.228 4 K HN 0.589 nan 8.250 nan 0.000 0.454 5 N N 1.895 120.292 118.700 -0.505 0.000 2.518 5 N HA 0.296 5.036 4.740 -0.000 0.000 0.283 5 N C 0.173 175.271 175.510 -0.686 0.000 1.119 5 N CA -0.219 52.511 53.050 -0.534 0.000 0.983 5 N CB 0.697 38.631 38.487 -0.921 0.000 1.139 5 N HN 0.346 nan 8.380 nan 0.000 0.465 6 F N -0.868 119.147 119.950 0.109 0.000 2.347 6 F HA 0.143 4.670 4.527 -0.000 0.000 0.266 6 F C 1.284 177.075 175.800 -0.015 0.000 0.884 6 F CA -0.241 57.805 58.000 0.076 0.000 1.123 6 F CB 0.150 39.164 39.000 0.024 0.000 1.098 6 F HN 0.258 nan 8.300 nan 0.000 0.803 7 T N 2.858 117.380 114.554 -0.053 0.000 4.508 7 T HA 0.271 4.621 4.350 -0.000 0.000 0.232 7 T C -0.928 173.260 174.700 -0.854 0.000 1.027 7 T CA 0.592 62.465 62.100 -0.379 0.000 0.999 7 T CB -1.516 67.116 68.868 -0.392 0.000 1.402 7 T HN -0.095 nan 8.240 nan 0.000 1.003 8 F N -0.421 119.404 119.950 -0.208 0.000 2.626 8 F HA 0.492 5.019 4.527 -0.000 0.000 0.311 8 F C -0.140 175.660 175.800 0.000 0.000 1.088 8 F CA -1.884 55.956 58.000 -0.267 0.000 0.949 8 F CB 1.386 40.081 39.000 -0.508 0.000 1.322 8 F HN 0.135 nan 8.300 nan 0.000 0.461 9 F N 0.958 121.092 119.950 0.308 0.000 2.443 9 F HA 0.281 4.808 4.527 -0.000 0.000 0.353 9 F C 0.514 176.528 175.800 0.357 0.000 1.101 9 F CA -0.179 57.977 58.000 0.260 0.000 1.226 9 F CB 0.892 39.992 39.000 0.168 0.000 1.140 9 F HN 0.237 nan 8.300 nan 0.000 0.557 10 S N 5.404 121.375 115.700 0.452 0.000 2.423 10 S HA 0.183 4.653 4.470 -0.000 0.000 0.317 10 S C -1.688 172.977 174.600 0.109 0.000 1.065 10 S CA -1.155 57.175 58.200 0.216 0.000 1.111 10 S CB 1.266 64.545 63.200 0.133 0.000 0.968 10 S HN 0.407 nan 8.310 nan 0.000 0.474 11 P HA -0.060 nan 4.420 nan 0.000 0.215 11 P C 0.677 177.974 177.300 -0.006 0.000 1.157 11 P CA 1.071 64.186 63.100 0.026 0.000 0.868 11 P CB 0.148 31.862 31.700 0.023 0.000 0.788 12 N N -1.333 117.352 118.700 -0.025 0.000 2.268 12 N HA 0.060 4.800 4.740 -0.000 0.000 0.204 12 N C -0.215 175.281 175.510 -0.023 0.000 1.124 12 N CA 0.270 53.303 53.050 -0.029 0.000 0.838 12 N CB -0.074 38.389 38.487 -0.041 0.000 0.994 12 N HN -0.076 nan 8.380 nan 0.000 0.489 13 S N -0.683 115.012 115.700 -0.009 0.000 3.587 13 S HA -0.149 4.321 4.470 -0.000 0.000 0.337 13 S C 1.163 175.761 174.600 -0.002 0.000 1.119 13 S CA 1.378 59.584 58.200 0.010 0.000 0.976 13 S CB -1.846 61.361 63.200 0.012 0.000 0.922 13 S HN 0.722 nan 8.310 nan 0.000 0.503 14 T N -4.174 110.357 114.554 -0.039 0.000 3.074 14 T HA 0.269 4.619 4.350 -0.000 0.000 0.258 14 T C 1.060 175.681 174.700 -0.132 0.000 0.891 14 T CA 0.312 62.377 62.100 -0.057 0.000 0.867 14 T CB 0.097 68.931 68.868 -0.057 0.000 1.261 14 T HN 0.137 nan 8.240 nan 0.000 0.537 15 E N 1.758 121.810 120.200 -0.247 0.000 2.033 15 E HA 0.052 4.402 4.350 -0.000 0.000 0.199 15 E C -0.382 175.746 176.600 -0.787 0.000 1.011 15 E CA 1.476 57.506 56.400 -0.617 0.000 0.815 15 E CB -0.228 28.971 29.700 -0.834 0.000 0.755 15 E HN 0.646 nan 8.360 nan 0.000 0.451 16 F N 0.546 120.520 119.950 0.039 0.000 2.449 16 F HA 0.339 4.866 4.527 -0.000 0.000 0.344 16 F C -2.249 173.616 175.800 0.109 0.000 1.180 16 F CA -2.713 55.308 58.000 0.034 0.000 1.209 16 F CB 0.783 39.810 39.000 0.045 0.000 1.440 16 F HN -0.174 nan 8.300 nan 0.000 0.526 17 P HA 0.193 nan 4.420 nan 0.000 0.287 17 P C -0.550 176.957 177.300 0.344 0.000 1.281 17 P CA -0.329 62.905 63.100 0.224 0.000 0.781 17 P CB 2.046 33.831 31.700 0.142 0.000 0.903 18 V N 4.116 124.202 119.914 0.288 0.000 2.350 18 V HA 0.644 4.764 4.120 -0.000 0.000 0.276 18 V C 0.474 176.606 176.094 0.063 0.000 1.028 18 V CA -0.120 62.316 62.300 0.226 0.000 0.860 18 V CB 0.574 32.501 31.823 0.173 0.000 0.990 18 V HN 0.721 nan 8.190 nan 0.000 0.453 19 G N 4.101 112.893 108.800 -0.014 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 1.059 175.919 174.900 -0.068 0.000 1.211 19 G CA 0.177 45.263 45.100 -0.024 0.000 0.950 19 G HN 1.167 nan 8.290 nan 0.000 0.504 20 S N 0.152 115.841 115.700 -0.019 0.000 2.382 20 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 20 S C 1.962 176.548 174.600 -0.023 0.000 1.027 20 S CA 1.597 59.798 58.200 0.002 0.000 0.991 20 S CB -0.394 62.830 63.200 0.039 0.000 0.823 20 S HN 0.733 nan 8.310 nan 0.000 0.469 21 N N 2.810 121.486 118.700 -0.041 0.000 2.250 21 N HA -0.089 4.651 4.740 -0.000 0.000 0.181 21 N C 1.164 176.595 175.510 -0.133 0.000 1.017 21 N CA 1.541 54.566 53.050 -0.042 0.000 0.866 21 N CB -1.239 37.239 38.487 -0.015 0.000 0.985 21 N HN 0.636 nan 8.380 nan 0.000 0.429 22 N N 0.634 119.178 118.700 -0.260 0.000 2.142 22 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 22 N C 0.892 176.141 175.510 -0.436 0.000 1.023 22 N CA 1.357 54.110 53.050 -0.496 0.000 0.852 22 N CB -0.103 37.797 38.487 -0.978 0.000 0.998 22 N HN 0.171 nan 8.380 nan 0.000 0.424 23 D N -0.194 119.979 120.400 -0.379 0.000 2.149 23 D HA -0.001 4.639 4.640 -0.000 0.000 0.201 23 D C 2.092 178.056 176.300 -0.561 0.000 0.972 23 D CA 0.706 54.382 54.000 -0.540 0.000 0.835 23 D CB -0.540 40.008 40.800 -0.420 0.000 0.966 23 D HN 0.293 nan 8.370 nan 0.000 0.476 24 G N 0.645 109.324 108.800 -0.202 0.000 2.446 24 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 24 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 24 G C 1.643 176.511 174.900 -0.053 0.000 1.168 24 G CA 0.737 45.827 45.100 -0.017 0.000 0.771 24 G HN 0.257 nan 8.290 nan 0.000 0.551 25 K N -0.474 119.866 120.400 -0.101 0.000 2.097 25 K HA 0.042 4.362 4.320 -0.000 0.000 0.205 25 K C 2.386 178.918 176.600 -0.114 0.000 1.050 25 K CA 0.866 57.103 56.287 -0.083 0.000 0.938 25 K CB -0.236 32.227 32.500 -0.063 0.000 0.718 25 K HN 0.295 nan 8.250 nan 0.000 0.442 26 L N 0.255 121.351 121.223 -0.211 0.000 2.017 26 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 26 L C 1.915 178.710 176.870 -0.126 0.000 1.073 26 L CA 1.785 56.491 54.840 -0.223 0.000 0.745 26 L CB -0.575 41.262 42.059 -0.370 0.000 0.894 26 L HN 0.101 nan 8.230 nan 0.000 0.432 27 Y N -0.584 119.682 120.300 -0.056 0.000 2.224 27 Y HA -0.180 4.370 4.550 -0.000 0.000 0.289 27 Y C 2.550 178.415 175.900 -0.059 0.000 1.146 27 Y CA 1.479 59.548 58.100 -0.051 0.000 1.182 27 Y CB -0.913 37.524 38.460 -0.038 0.000 0.983 27 Y HN 0.218 nan 8.280 nan 0.000 0.524 28 M N -1.109 118.527 119.600 0.061 0.000 2.086 28 M HA -0.261 4.219 4.480 -0.000 0.000 0.261 28 M C 2.126 178.410 176.300 -0.026 0.000 1.067 28 M CA 1.829 57.113 55.300 -0.026 0.000 1.116 28 M CB -0.410 32.117 32.600 -0.121 0.000 1.348 28 M HN 0.245 nan 8.290 nan 0.000 0.407 29 M N -0.255 119.331 119.600 -0.022 0.000 2.229 29 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 29 M C 1.968 178.265 176.300 -0.005 0.000 1.063 29 M CA 1.371 56.661 55.300 -0.018 0.000 1.114 29 M CB -0.372 32.216 32.600 -0.021 0.000 1.387 29 M HN 0.248 nan 8.290 nan 0.000 0.420 30 L N -1.173 120.058 121.223 0.013 0.000 2.027 30 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 30 L C 2.638 179.513 176.870 0.008 0.000 1.074 30 L CA 1.423 56.274 54.840 0.019 0.000 0.745 30 L CB -0.800 41.291 42.059 0.052 0.000 0.898 30 L HN 0.266 nan 8.230 nan 0.000 0.433 31 T N -1.067 113.492 114.554 0.008 0.000 3.043 31 T HA 0.112 4.462 4.350 -0.000 0.000 0.263 31 T C 1.033 175.724 174.700 -0.014 0.000 1.094 31 T CA 0.756 62.852 62.100 -0.007 0.000 1.127 31 T CB -0.212 68.648 68.868 -0.012 0.000 0.905 31 T HN 0.590 nan 8.240 nan 0.000 0.490 32 G N 2.528 111.318 108.800 -0.016 0.000 2.470 32 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.286 32 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.286 32 G C -0.199 174.685 174.900 -0.027 0.000 1.115 32 G CA 0.367 45.456 45.100 -0.020 0.000 1.122 32 G HN 0.806 nan 8.290 nan 0.000 0.522 33 M N -0.921 118.652 119.600 -0.045 0.000 2.644 33 M HA 0.869 5.349 4.480 -0.000 0.000 0.304 33 M C -0.360 175.879 176.300 -0.102 0.000 1.215 33 M CA -1.033 54.231 55.300 -0.059 0.000 0.871 33 M CB 2.034 34.597 32.600 -0.061 0.000 1.740 33 M HN 0.139 nan 8.290 nan 0.000 0.464 34 D N 0.424 120.772 120.400 -0.087 0.000 2.616 34 D HA 0.261 4.901 4.640 -0.000 0.000 0.260 34 D C -0.117 176.094 176.300 -0.149 0.000 1.158 34 D CA -0.422 53.515 54.000 -0.105 0.000 1.085 34 D CB 0.183 40.995 40.800 0.019 0.000 1.222 34 D HN 0.721 nan 8.370 nan 0.000 0.626 35 Y N -1.042 119.282 120.300 0.039 0.000 2.529 35 Y HA 0.199 4.749 4.550 -0.000 0.000 0.290 35 Y C 1.955 177.888 175.900 0.056 0.000 1.177 35 Y CA 0.144 58.273 58.100 0.048 0.000 1.305 35 Y CB 0.077 38.563 38.460 0.042 0.000 1.047 35 Y HN 0.075 nan 8.280 nan 0.000 0.522 36 R N -1.358 119.233 120.500 0.152 0.000 2.308 36 R HA 0.123 4.463 4.340 -0.000 0.000 0.202 36 R C 0.639 176.993 176.300 0.089 0.000 0.898 36 R CA 0.344 56.515 56.100 0.118 0.000 1.046 36 R CB 0.529 30.887 30.300 0.097 0.000 1.026 36 R HN -0.001 nan 8.270 nan 0.000 0.512 37 T N 0.567 115.158 114.554 0.061 0.000 2.942 37 T HA 0.534 4.884 4.350 -0.000 0.000 0.289 37 T C -0.787 173.932 174.700 0.032 0.000 1.044 37 T CA -0.807 61.318 62.100 0.043 0.000 1.023 37 T CB 1.188 70.069 68.868 0.021 0.000 1.123 37 T HN 0.063 nan 8.240 nan 0.000 0.512 38 I N 0.094 120.676 120.570 0.021 0.000 3.206 38 I HA 0.745 4.915 4.170 -0.000 0.000 0.313 38 I C -1.214 174.874 176.117 -0.048 0.000 1.103 38 I CA -1.389 59.904 61.300 -0.012 0.000 0.985 38 I CB 1.871 39.870 38.000 -0.003 0.000 1.240 38 I HN 0.508 nan 8.210 nan 0.000 0.464 39 R N 2.769 123.212 120.500 -0.096 0.000 2.412 39 R HA 0.461 4.801 4.340 -0.000 0.000 0.304 39 R C -0.801 175.391 176.300 -0.180 0.000 1.066 39 R CA -0.520 55.514 56.100 -0.109 0.000 0.923 39 R CB 1.425 31.674 30.300 -0.084 0.000 1.156 39 R HN 0.676 nan 8.270 nan 0.000 0.513 40 R N 2.423 122.814 120.500 -0.182 0.000 2.599 40 R HA 0.464 4.804 4.340 -0.000 0.000 0.295 40 R C -1.235 174.901 176.300 -0.273 0.000 0.963 40 R CA -0.703 55.247 56.100 -0.250 0.000 0.883 40 R CB 1.738 31.919 30.300 -0.199 0.000 1.171 40 R HN 0.338 nan 8.270 nan 0.000 0.450 41 K N 2.489 122.650 120.400 -0.398 0.000 2.565 41 K HA 0.273 4.593 4.320 -0.000 0.000 0.249 41 K C -1.620 174.549 176.600 -0.719 0.000 0.958 41 K CA -0.446 55.473 56.287 -0.613 0.000 0.806 41 K CB 1.418 33.361 32.500 -0.929 0.000 1.194 41 K HN 0.459 nan 8.250 nan 0.000 0.434 42 D N 4.961 125.077 120.400 -0.474 0.000 2.441 42 D HA 0.067 4.707 4.640 -0.000 0.000 0.221 42 D C 0.254 176.390 176.300 -0.273 0.000 1.156 42 D CA -0.055 53.783 54.000 -0.271 0.000 0.896 42 D CB 0.353 41.105 40.800 -0.080 0.000 1.028 42 D HN 0.623 nan 8.370 nan 0.000 0.509 43 W N 1.838 123.145 121.300 0.011 0.000 2.388 43 W HA -0.125 4.535 4.660 -0.000 0.000 0.294 43 W C 1.201 177.728 176.519 0.013 0.000 1.212 43 W CA 0.095 57.445 57.345 0.008 0.000 1.271 43 W CB 0.097 29.561 29.460 0.006 0.000 1.126 43 W HN 0.210 nan 8.180 nan 0.000 0.535 44 S N -0.963 114.862 115.700 0.208 0.000 2.594 44 S HA 0.452 4.921 4.470 -0.000 0.000 0.296 44 S C -0.489 174.160 174.600 0.082 0.000 1.124 44 S CA -0.965 57.310 58.200 0.126 0.000 1.011 44 S CB 1.697 64.972 63.200 0.124 0.000 1.016 44 S HN -0.039 nan 8.310 nan 0.000 0.485 45 S N 3.592 119.320 115.700 0.047 0.000 2.575 45 S HA 0.233 4.703 4.470 -0.000 0.000 0.295 45 S C -2.280 172.329 174.600 0.015 0.000 1.267 45 S CA -0.534 57.680 58.200 0.024 0.000 1.074 45 S CB -0.498 62.707 63.200 0.008 0.000 0.829 45 S HN 0.612 nan 8.310 nan 0.000 0.497 46 P HA 0.216 nan 4.420 nan 0.000 0.271 46 P C -0.868 176.372 177.300 -0.099 0.000 1.216 46 P CA -0.199 62.855 63.100 -0.076 0.000 0.776 46 P CB 0.363 31.936 31.700 -0.213 0.000 0.881 47 L N 3.600 124.765 121.223 -0.096 0.000 2.312 47 L HA 0.328 4.668 4.340 -0.000 0.000 0.281 47 L C 0.643 177.452 176.870 -0.102 0.000 1.070 47 L CA -0.289 54.506 54.840 -0.075 0.000 0.805 47 L CB 0.560 42.594 42.059 -0.041 0.000 1.174 47 L HN 0.289 nan 8.230 nan 0.000 0.434 48 N N 2.068 120.719 118.700 -0.082 0.000 2.501 48 N HA 0.306 5.046 4.740 -0.000 0.000 0.245 48 N C -1.037 174.442 175.510 -0.052 0.000 0.974 48 N CA -0.319 52.684 53.050 -0.079 0.000 0.941 48 N CB 1.870 40.311 38.487 -0.077 0.000 1.122 48 N HN 0.507 nan 8.380 nan 0.000 0.507 49 T N 1.027 115.555 114.554 -0.045 0.000 2.815 49 T HA 0.594 4.944 4.350 -0.000 0.000 0.289 49 T C 0.708 175.393 174.700 -0.025 0.000 1.000 49 T CA -0.299 61.783 62.100 -0.029 0.000 0.958 49 T CB 1.569 70.424 68.868 -0.022 0.000 0.944 49 T HN 0.711 nan 8.240 nan 0.000 0.442 50 A N 3.328 126.135 122.820 -0.021 0.000 5.584 50 A HA -0.194 4.126 4.320 -0.000 0.000 0.303 50 A C 0.554 178.125 177.584 -0.021 0.000 1.923 50 A CA 0.645 52.671 52.037 -0.017 0.000 0.717 50 A CB -1.459 17.534 19.000 -0.012 0.000 1.281 50 A HN 0.794 nan 8.150 nan 0.000 0.379 51 L N 1.626 122.840 121.223 -0.015 0.000 2.934 51 L HA 0.275 4.615 4.340 -0.000 0.000 0.233 51 L C 0.044 176.906 176.870 -0.014 0.000 1.358 51 L CA -0.027 54.804 54.840 -0.015 0.000 1.233 51 L CB -0.936 41.118 42.059 -0.008 0.000 1.594 51 L HN 0.479 nan 8.230 nan 0.000 0.439 52 N N -0.045 118.641 118.700 -0.023 0.000 2.308 52 N HA 0.340 5.080 4.740 -0.000 0.000 0.283 52 N C -1.545 173.932 175.510 -0.054 0.000 1.105 52 N CA -0.363 52.673 53.050 -0.023 0.000 0.840 52 N CB 3.501 41.981 38.487 -0.011 0.000 1.633 52 N HN -0.172 nan 8.380 nan 0.000 0.476 53 V N 1.662 121.531 119.914 -0.075 0.000 2.407 53 V HA 0.282 4.402 4.120 -0.000 0.000 0.291 53 V C -0.646 175.320 176.094 -0.214 0.000 1.018 53 V CA -0.429 61.763 62.300 -0.180 0.000 0.842 53 V CB 1.498 33.167 31.823 -0.256 0.000 0.996 53 V HN 0.649 nan 8.190 nan 0.000 0.426 54 Q N 5.543 125.223 119.800 -0.200 0.000 2.314 54 Q HA 0.372 4.712 4.340 -0.000 0.000 0.259 54 Q C -1.672 174.225 176.000 -0.172 0.000 0.951 54 Q CA -0.647 55.092 55.803 -0.107 0.000 0.909 54 Q CB 1.126 29.845 28.738 -0.032 0.000 1.236 54 Q HN 0.814 nan 8.270 nan 0.000 0.444 55 Y N 3.423 123.762 120.300 0.065 0.000 2.627 55 Y HA 0.025 4.574 4.550 -0.000 0.000 0.347 55 Y C 1.773 177.708 175.900 0.059 0.000 1.099 55 Y CA 0.003 58.144 58.100 0.068 0.000 1.408 55 Y CB 0.598 39.113 38.460 0.091 0.000 1.247 55 Y HN 0.764 nan 8.280 nan 0.000 0.506 56 T N -1.153 113.484 114.554 0.139 0.000 2.607 56 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 56 T C 0.655 175.438 174.700 0.137 0.000 1.049 56 T CA 1.727 63.893 62.100 0.110 0.000 1.162 56 T CB -0.148 68.765 68.868 0.075 0.000 0.863 56 T HN 0.422 nan 8.240 nan 0.000 0.424 57 N N 0.824 119.629 118.700 0.174 0.000 2.747 57 N HA 0.290 5.030 4.740 -0.000 0.000 0.262 57 N C -2.133 173.536 175.510 0.265 0.000 1.261 57 N CA -0.330 52.851 53.050 0.218 0.000 0.809 57 N CB 1.539 40.161 38.487 0.225 0.000 1.450 57 N HN 0.281 nan 8.380 nan 0.000 0.560 58 T N 1.267 115.929 114.554 0.180 0.000 2.937 58 T HA 0.436 4.786 4.350 -0.000 0.000 0.297 58 T C -0.697 173.958 174.700 -0.076 0.000 0.991 58 T CA -0.436 61.676 62.100 0.020 0.000 0.990 58 T CB 1.009 69.867 68.868 -0.016 0.000 0.991 58 T HN 0.244 nan 8.240 nan 0.000 0.440 59 S N 3.127 118.787 115.700 -0.067 0.000 2.508 59 S HA 0.676 5.146 4.470 -0.000 0.000 0.284 59 S C -0.207 174.102 174.600 -0.486 0.000 1.192 59 S CA -0.683 57.389 58.200 -0.213 0.000 1.070 59 S CB 0.420 63.766 63.200 0.244 0.000 1.004 59 S HN 0.542 nan 8.310 nan 0.000 0.493 60 I N 2.983 123.008 120.570 -0.909 0.000 2.533 60 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 60 I C -1.011 174.492 176.117 -1.022 0.000 1.056 60 I CA -0.570 60.133 61.300 -0.995 0.000 1.057 60 I CB 1.818 39.121 38.000 -1.162 0.000 1.240 60 I HN 0.488 nan 8.210 nan 0.000 0.423 61 I N 5.754 126.042 120.570 -0.471 0.000 2.388 61 I HA 0.510 4.680 4.170 -0.000 0.000 0.281 61 I C 0.107 176.161 176.117 -0.105 0.000 1.046 61 I CA -0.266 60.907 61.300 -0.211 0.000 1.187 61 I CB 1.137 39.104 38.000 -0.056 0.000 1.351 61 I HN 0.570 nan 8.210 nan 0.000 0.472 62 A N 4.247 127.075 122.820 0.014 0.000 2.287 62 A HA 0.680 5.000 4.320 -0.000 0.000 0.317 62 A C 0.953 178.629 177.584 0.153 0.000 1.220 62 A CA -0.074 52.039 52.037 0.126 0.000 0.835 62 A CB 0.801 19.960 19.000 0.265 0.000 1.180 62 A HN 1.052 nan 8.150 nan 0.000 0.500 63 G N 1.425 110.270 108.800 0.075 0.000 2.249 63 G HA2 0.145 4.105 3.960 -0.000 0.000 0.273 63 G HA3 0.145 4.105 3.960 -0.000 0.000 0.273 63 G C 1.524 176.438 174.900 0.023 0.000 1.036 63 G CA 1.088 46.204 45.100 0.026 0.000 0.824 63 G HN 2.774 nan 8.290 nan 0.000 0.504 64 G N -1.720 107.096 108.800 0.028 0.000 2.155 64 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 64 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 64 G C 0.404 175.429 174.900 0.209 0.000 0.983 64 G CA 0.838 46.005 45.100 0.112 0.000 0.676 64 G HN 1.065 nan 8.290 nan 0.000 0.528 65 R N -0.380 120.234 120.500 0.191 0.000 2.265 65 R HA 0.435 4.775 4.340 -0.000 0.000 0.328 65 R C -0.532 175.919 176.300 0.252 0.000 0.969 65 R CA -1.063 55.183 56.100 0.243 0.000 0.832 65 R CB 0.827 31.269 30.300 0.237 0.000 1.139 65 R HN 0.295 nan 8.270 nan 0.000 0.457 66 Y N 4.746 125.099 120.300 0.089 0.000 2.335 66 Y HA 0.368 4.918 4.550 -0.000 0.000 0.331 66 Y C -0.664 175.306 175.900 0.116 0.000 1.094 66 Y CA -0.486 57.599 58.100 -0.025 0.000 1.253 66 Y CB 0.478 38.884 38.460 -0.090 0.000 1.203 66 Y HN 0.542 nan 8.280 nan 0.000 0.508 67 F N 2.092 121.649 119.950 -0.655 0.000 2.641 67 F HA 0.607 5.134 4.527 -0.000 0.000 0.308 67 F C -1.649 173.793 175.800 -0.598 0.000 1.105 67 F CA -1.266 56.445 58.000 -0.482 0.000 0.964 67 F CB 1.274 40.136 39.000 -0.230 0.000 1.294 67 F HN 0.369 nan 8.300 nan 0.000 0.442 68 E N 2.995 123.091 120.200 -0.174 0.000 2.183 68 E HA 0.554 4.904 4.350 -0.000 0.000 0.271 68 E C -1.316 175.300 176.600 0.026 0.000 0.919 68 E CA -0.957 55.368 56.400 -0.125 0.000 0.781 68 E CB 2.599 32.273 29.700 -0.043 0.000 1.140 68 E HN 0.635 nan 8.360 nan 0.000 0.402 69 L N 4.549 125.783 121.223 0.018 0.000 2.272 69 L HA 0.362 4.701 4.340 -0.000 0.000 0.284 69 L C -0.641 176.289 176.870 0.101 0.000 1.045 69 L CA -0.400 54.480 54.840 0.067 0.000 0.842 69 L CB 0.059 42.134 42.059 0.026 0.000 1.224 69 L HN 0.361 nan 8.230 nan 0.000 0.430 70 L N 4.364 125.642 121.223 0.091 0.000 2.297 70 L HA 0.361 4.701 4.340 -0.000 0.000 0.277 70 L C 0.041 176.964 176.870 0.088 0.000 1.040 70 L CA -0.545 54.347 54.840 0.087 0.000 0.867 70 L CB 0.542 42.639 42.059 0.062 0.000 1.244 70 L HN 0.641 nan 8.230 nan 0.000 0.433 71 N N 0.955 119.717 118.700 0.103 0.000 2.735 71 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 71 N C -0.146 175.423 175.510 0.097 0.000 1.083 71 N CA 0.647 53.751 53.050 0.089 0.000 0.703 71 N CB -0.855 37.668 38.487 0.060 0.000 1.005 71 N HN 0.621 nan 8.380 nan 0.000 0.550 72 E N 0.664 120.949 120.200 0.142 0.000 2.105 72 E HA 0.242 4.592 4.350 -0.000 0.000 0.285 72 E C -0.680 176.034 176.600 0.190 0.000 1.055 72 E CA -0.211 56.281 56.400 0.153 0.000 0.843 72 E CB 0.478 30.274 29.700 0.160 0.000 1.067 72 E HN 0.189 nan 8.360 nan 0.000 0.398 73 T N 3.351 117.978 114.554 0.121 0.000 2.845 73 T HA 0.407 4.757 4.350 -0.000 0.000 0.288 73 T C -0.730 174.035 174.700 0.108 0.000 0.980 73 T CA -0.697 61.458 62.100 0.092 0.000 1.071 73 T CB 1.382 70.278 68.868 0.045 0.000 0.941 73 T HN 0.320 nan 8.240 nan 0.000 0.487 74 V N 2.628 122.610 119.914 0.113 0.000 2.444 74 V HA 0.727 4.847 4.120 -0.000 0.000 0.294 74 V C 0.033 176.165 176.094 0.064 0.000 1.022 74 V CA -0.941 61.428 62.300 0.114 0.000 0.850 74 V CB 0.972 32.906 31.823 0.186 0.000 0.992 74 V HN 1.174 nan 8.190 nan 0.000 0.426 75 A N 7.210 130.060 122.820 0.051 0.000 2.498 75 A HA 0.645 4.965 4.320 -0.000 0.000 0.239 75 A C -0.441 177.161 177.584 0.030 0.000 1.068 75 A CA 0.117 52.173 52.037 0.032 0.000 0.766 75 A CB 0.082 19.100 19.000 0.029 0.000 1.003 75 A HN 0.907 nan 8.150 nan 0.000 0.497 76 L N 0.959 122.191 121.223 0.015 0.000 2.303 76 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 76 L C 0.342 177.218 176.870 0.011 0.000 1.011 76 L CA -0.793 54.053 54.840 0.010 0.000 0.818 76 L CB 1.730 43.785 42.059 -0.007 0.000 1.326 76 L HN 0.758 nan 8.230 nan 0.000 0.435 77 K N 0.309 120.716 120.400 0.013 0.000 2.183 77 K HA 0.448 4.768 4.320 -0.000 0.000 0.274 77 K C -0.036 176.567 176.600 0.006 0.000 1.009 77 K CA -0.491 55.804 56.287 0.014 0.000 0.888 77 K CB 1.388 33.903 32.500 0.024 0.000 1.078 77 K HN 0.764 nan 8.250 nan 0.000 0.459 78 G N 3.050 111.853 108.800 0.004 0.000 2.365 78 G HA2 0.022 3.982 3.960 -0.000 0.000 0.249 78 G HA3 0.022 3.982 3.960 -0.000 0.000 0.249 78 G C -0.311 174.590 174.900 0.001 0.000 1.288 78 G CA -0.059 45.041 45.100 0.000 0.000 0.887 78 G HN 1.007 nan 8.290 nan 0.000 0.524 79 D N 0.142 120.540 120.400 -0.003 0.000 2.751 79 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 79 D C 0.330 176.630 176.300 0.001 0.000 1.149 79 D CA 1.573 55.571 54.000 -0.003 0.000 0.682 79 D CB -1.032 39.767 40.800 -0.001 0.000 1.068 79 D HN 0.360 nan 8.370 nan 0.000 0.429 80 S N -0.865 114.835 115.700 -0.000 0.000 2.632 80 S HA 0.534 5.004 4.470 -0.000 0.000 0.289 80 S C 0.069 174.665 174.600 -0.007 0.000 1.115 80 S CA -0.753 57.453 58.200 0.010 0.000 0.889 80 S CB 3.061 66.276 63.200 0.026 0.000 1.116 80 S HN 0.006 nan 8.310 nan 0.000 0.486 81 V N 3.419 123.336 119.914 0.004 0.000 2.322 81 V HA 0.249 4.369 4.120 -0.000 0.000 0.258 81 V C -0.076 175.978 176.094 -0.066 0.000 1.074 81 V CA -0.623 61.638 62.300 -0.066 0.000 0.909 81 V CB -0.284 31.512 31.823 -0.046 0.000 1.090 81 V HN 0.678 nan 8.190 nan 0.000 0.486 82 N N 4.054 122.685 118.700 -0.116 0.000 2.422 82 N HA 0.274 5.014 4.740 -0.000 0.000 0.264 82 N C -0.954 174.444 175.510 -0.187 0.000 1.063 82 N CA -0.162 52.858 53.050 -0.051 0.000 0.959 82 N CB 1.293 39.763 38.487 -0.028 0.000 1.087 82 N HN 0.534 nan 8.380 nan 0.000 0.483 83 Y N 2.689 122.965 120.300 -0.041 0.000 2.504 83 Y HA 0.267 4.817 4.550 -0.000 0.000 0.339 83 Y C 0.536 176.306 175.900 -0.216 0.000 0.974 83 Y CA -0.867 57.152 58.100 -0.134 0.000 1.232 83 Y CB 0.539 38.979 38.460 -0.033 0.000 1.108 83 Y HN 0.269 nan 8.280 nan 0.000 0.509 84 I N 4.052 124.443 120.570 -0.298 0.000 2.452 84 I HA 0.104 4.274 4.170 -0.000 0.000 0.287 84 I C -0.015 175.745 176.117 -0.595 0.000 1.079 84 I CA -0.282 60.789 61.300 -0.382 0.000 1.387 84 I CB -0.473 37.225 38.000 -0.504 0.000 1.404 84 I HN 0.573 nan 8.210 nan 0.000 0.522 85 H N 3.621 122.657 119.070 -0.058 0.000 2.529 85 H HA 0.687 5.243 4.556 -0.000 0.000 0.348 85 H C -0.079 175.424 175.328 0.291 0.000 1.152 85 H CA -0.634 55.482 56.048 0.113 0.000 1.202 85 H CB 1.838 31.652 29.762 0.086 0.000 1.562 85 H HN 0.753 nan 8.280 nan 0.000 0.515 86 A N 2.971 126.081 122.820 0.483 0.000 2.253 86 A HA 0.322 4.642 4.320 -0.000 0.000 0.316 86 A C -0.608 177.079 177.584 0.171 0.000 1.327 86 A CA -0.891 51.336 52.037 0.317 0.000 0.917 86 A CB -0.061 19.155 19.000 0.359 0.000 1.162 86 A HN 0.729 nan 8.150 nan 0.000 0.535 87 N N 2.787 121.523 118.700 0.059 0.000 2.444 87 N HA 0.430 5.170 4.740 -0.000 0.000 0.262 87 N C -1.065 174.411 175.510 -0.057 0.000 0.974 87 N CA -0.027 53.035 53.050 0.019 0.000 0.933 87 N CB 1.682 40.179 38.487 0.017 0.000 1.137 87 N HN 0.552 nan 8.380 nan 0.000 0.498 88 I N 1.039 121.591 120.570 -0.030 0.000 2.355 88 I HA 0.190 4.360 4.170 -0.000 0.000 0.288 88 I C -0.315 175.788 176.117 -0.022 0.000 0.999 88 I CA -0.575 60.696 61.300 -0.049 0.000 1.163 88 I CB 1.341 39.333 38.000 -0.013 0.000 1.316 88 I HN 0.248 nan 8.210 nan 0.000 0.454 89 D N 6.322 126.702 120.400 -0.033 0.000 2.440 89 D HA 0.341 4.981 4.640 -0.000 0.000 0.252 89 D C 0.608 176.897 176.300 -0.017 0.000 1.180 89 D CA -0.407 53.581 54.000 -0.021 0.000 0.894 89 D CB 1.388 42.174 40.800 -0.023 0.000 1.111 89 D HN 0.398 nan 8.370 nan 0.000 0.544 90 L N 2.034 123.253 121.223 -0.007 0.000 2.191 90 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 90 L C 2.416 179.285 176.870 -0.001 0.000 1.103 90 L CA 1.543 56.384 54.840 0.000 0.000 0.769 90 L CB -0.596 41.469 42.059 0.009 0.000 0.908 90 L HN 0.510 nan 8.230 nan 0.000 0.438 91 T N -3.809 110.742 114.554 -0.004 0.000 2.867 91 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 91 T C 1.280 175.977 174.700 -0.005 0.000 1.057 91 T CA 0.537 62.635 62.100 -0.004 0.000 1.136 91 T CB -0.197 68.668 68.868 -0.005 0.000 0.874 91 T HN 0.143 nan 8.240 nan 0.000 0.466 92 Q N 1.773 121.568 119.800 -0.009 0.000 2.815 92 Q HA 0.187 4.527 4.340 -0.000 0.000 0.235 92 Q C 1.233 177.227 176.000 -0.010 0.000 1.354 92 Q CA 0.085 55.881 55.803 -0.011 0.000 0.953 92 Q CB 0.275 29.002 28.738 -0.018 0.000 1.613 92 Q HN 0.435 nan 8.270 nan 0.000 0.572 93 T N 0.414 114.966 114.554 -0.004 0.000 2.803 93 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 93 T C 1.547 176.247 174.700 0.001 0.000 1.052 93 T CA 1.572 63.672 62.100 0.001 0.000 1.136 93 T CB 0.385 69.256 68.868 0.006 0.000 0.864 93 T HN 0.592 nan 8.240 nan 0.000 0.467 94 A N 1.288 124.107 122.820 -0.002 0.000 1.872 94 A HA 0.083 4.403 4.320 -0.000 0.000 0.214 94 A C 1.220 178.800 177.584 -0.007 0.000 1.187 94 A CA 0.880 52.916 52.037 -0.001 0.000 0.614 94 A CB 0.012 19.012 19.000 -0.001 0.000 0.826 94 A HN 0.553 nan 8.150 nan 0.000 0.442 95 N N -0.668 118.022 118.700 -0.016 0.000 2.690 95 N HA 0.254 4.994 4.740 -0.000 0.000 0.255 95 N C -2.575 172.906 175.510 -0.049 0.000 1.195 95 N CA -0.875 52.156 53.050 -0.031 0.000 0.790 95 N CB 1.733 40.203 38.487 -0.028 0.000 1.216 95 N HN 0.073 nan 8.380 nan 0.000 0.528 96 P HA -0.017 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 0.723 63.780 63.100 -0.072 0.000 0.826 96 P CB 0.569 32.238 31.700 -0.052 0.000 0.790 97 V N 0.903 120.691 119.914 -0.211 0.000 2.465 97 V HA 0.384 4.503 4.120 -0.000 0.000 0.279 97 V C 0.353 176.307 176.094 -0.233 0.000 1.045 97 V CA -0.229 61.857 62.300 -0.358 0.000 0.938 97 V CB 0.971 32.306 31.823 -0.813 0.000 0.986 97 V HN 0.149 nan 8.190 nan 0.000 0.467 98 S N 5.367 120.963 115.700 -0.173 0.000 2.549 98 S HA 0.812 5.282 4.470 -0.000 0.000 0.280 98 S C -1.112 173.476 174.600 -0.020 0.000 1.109 98 S CA -0.887 57.269 58.200 -0.074 0.000 0.905 98 S CB 1.643 64.820 63.200 -0.038 0.000 1.081 98 S HN 0.428 nan 8.310 nan 0.000 0.477 99 L N 2.274 123.521 121.223 0.040 0.000 2.334 99 L HA 0.827 5.167 4.340 -0.000 0.000 0.272 99 L C -0.161 176.782 176.870 0.121 0.000 1.020 99 L CA -0.585 54.330 54.840 0.125 0.000 0.812 99 L CB 2.084 44.248 42.059 0.176 0.000 1.264 99 L HN 1.027 nan 8.230 nan 0.000 0.439 100 S N 0.771 116.564 115.700 0.155 0.000 2.566 100 S HA 0.735 5.205 4.470 -0.000 0.000 0.273 100 S C -0.853 173.842 174.600 0.158 0.000 1.157 100 S CA -0.822 57.456 58.200 0.131 0.000 0.938 100 S CB 1.784 65.043 63.200 0.098 0.000 1.087 100 S HN 0.720 nan 8.310 nan 0.000 0.474 101 A N 2.696 125.589 122.820 0.121 0.000 2.269 101 A HA 0.706 5.026 4.320 -0.000 0.000 0.302 101 A C 0.087 177.751 177.584 0.134 0.000 1.266 101 A CA -0.444 51.660 52.037 0.112 0.000 0.894 101 A CB 0.131 19.174 19.000 0.071 0.000 1.147 101 A HN 0.858 nan 8.150 nan 0.000 0.537 102 E N 0.699 121.024 120.200 0.210 0.000 2.299 102 E HA 0.395 4.745 4.350 -0.000 0.000 0.260 102 E C 0.993 177.723 176.600 0.217 0.000 0.944 102 E CA -0.081 56.430 56.400 0.186 0.000 0.815 102 E CB 1.452 31.247 29.700 0.158 0.000 1.252 102 E HN 0.711 nan 8.360 nan 0.000 0.418 103 T N -1.500 113.134 114.554 0.132 0.000 2.777 103 T HA 0.060 4.410 4.350 -0.000 0.000 0.266 103 T C 0.754 175.522 174.700 0.113 0.000 1.040 103 T CA 0.710 62.884 62.100 0.123 0.000 1.141 103 T CB 0.063 68.961 68.868 0.050 0.000 0.868 103 T HN 0.405 nan 8.240 nan 0.000 0.444 104 A N 0.750 123.526 122.820 -0.074 0.000 2.532 104 A HA 0.638 4.958 4.320 -0.000 0.000 0.290 104 A C -0.692 176.571 177.584 -0.535 0.000 1.143 104 A CA -0.880 50.854 52.037 -0.505 0.000 0.728 104 A CB 0.880 19.705 19.000 -0.291 0.000 1.317 104 A HN 0.151 nan 8.150 nan 0.000 0.414 105 N N 1.745 119.959 118.700 -0.811 0.000 2.434 105 N HA 0.014 4.754 4.740 -0.000 0.000 0.273 105 N C -0.675 174.837 175.510 0.004 0.000 1.210 105 N CA 0.073 52.994 53.050 -0.215 0.000 0.992 105 N CB -0.254 38.121 38.487 -0.185 0.000 1.355 105 N HN 0.476 nan 8.380 nan 0.000 0.495 106 N N 1.434 120.192 118.700 0.096 0.000 2.575 106 N HA 0.019 4.759 4.740 -0.000 0.000 0.275 106 N C -0.591 174.895 175.510 -0.041 0.000 1.202 106 N CA -0.020 52.968 53.050 -0.102 0.000 0.945 106 N CB 0.216 38.536 38.487 -0.278 0.000 1.247 106 N HN 0.231 nan 8.380 nan 0.000 0.510 107 S N 1.530 117.304 115.700 0.124 0.000 2.488 107 S HA 0.018 4.488 4.470 -0.000 0.000 0.278 107 S C 1.441 176.080 174.600 0.065 0.000 1.259 107 S CA -0.525 57.757 58.200 0.137 0.000 1.061 107 S CB 0.544 63.839 63.200 0.157 0.000 0.910 107 S HN 0.552 nan 8.310 nan 0.000 0.491 108 N N 2.700 121.431 118.700 0.053 0.000 2.387 108 N HA 0.147 4.887 4.740 -0.000 0.000 0.176 108 N C 1.057 176.591 175.510 0.039 0.000 1.022 108 N CA 0.634 53.700 53.050 0.026 0.000 0.883 108 N CB -0.600 37.887 38.487 -0.001 0.000 1.019 108 N HN 0.757 nan 8.380 nan 0.000 0.435 109 G N -0.194 108.651 108.800 0.074 0.000 2.212 109 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.255 109 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.255 109 G C -0.430 174.464 174.900 -0.009 0.000 1.062 109 G CA 0.194 45.358 45.100 0.107 0.000 0.815 109 G HN 0.352 nan 8.290 nan 0.000 0.497 110 V N 0.970 120.843 119.914 -0.068 0.000 2.529 110 V HA 0.152 4.271 4.120 -0.000 0.000 0.292 110 V C 0.917 176.717 176.094 -0.490 0.000 1.028 110 V CA -0.024 62.165 62.300 -0.186 0.000 1.074 110 V CB 1.496 33.260 31.823 -0.099 0.000 0.958 110 V HN 0.421 nan 8.190 nan 0.000 0.481 111 D N 5.049 125.070 120.400 -0.632 0.000 2.455 111 D HA 0.080 4.720 4.640 -0.000 0.000 0.234 111 D C 1.227 177.258 176.300 -0.448 0.000 1.224 111 D CA -0.124 53.282 54.000 -0.991 0.000 0.999 111 D CB 0.490 40.956 40.800 -0.556 0.000 1.072 111 D HN 0.611 nan 8.370 nan 0.000 0.514 112 I N 0.381 120.764 120.570 -0.311 0.000 2.439 112 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 112 I C 1.556 177.682 176.117 0.015 0.000 1.139 112 I CA 0.400 61.665 61.300 -0.059 0.000 1.438 112 I CB -0.162 37.855 38.000 0.028 0.000 1.085 112 I HN 0.019 nan 8.210 nan 0.000 0.427 113 N N 1.814 120.572 118.700 0.096 0.000 2.216 113 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 113 N C 1.428 176.968 175.510 0.051 0.000 1.017 113 N CA 1.329 54.443 53.050 0.106 0.000 0.861 113 N CB -0.369 38.227 38.487 0.183 0.000 0.986 113 N HN 0.572 nan 8.380 nan 0.000 0.428 114 N N -0.101 118.617 118.700 0.030 0.000 2.436 114 N HA 0.042 4.782 4.740 -0.000 0.000 0.178 114 N C 1.161 176.666 175.510 -0.008 0.000 1.026 114 N CA 0.496 53.555 53.050 0.016 0.000 0.880 114 N CB 0.538 39.038 38.487 0.023 0.000 1.061 114 N HN 0.107 nan 8.380 nan 0.000 0.434 115 G N -0.091 108.684 108.800 -0.041 0.000 3.107 115 G HA2 0.543 4.503 3.960 -0.000 0.000 0.232 115 G HA3 0.543 4.503 3.960 -0.000 0.000 0.232 115 G C -0.483 174.391 174.900 -0.043 0.000 1.339 115 G CA -0.193 44.882 45.100 -0.042 0.000 1.033 115 G HN 0.033 nan 8.290 nan 0.000 0.567 116 S N -1.889 113.787 115.700 -0.040 0.000 2.738 116 S HA 0.863 5.333 4.470 -0.000 0.000 0.284 116 S C 0.421 174.994 174.600 -0.045 0.000 1.146 116 S CA 0.446 58.627 58.200 -0.033 0.000 0.997 116 S CB 1.176 64.363 63.200 -0.022 0.000 1.081 116 S HN 2.072 nan 8.310 nan 0.000 0.553 117 G N -0.792 107.987 108.800 -0.035 0.000 2.462 117 G HA2 0.026 3.986 3.960 -0.000 0.000 0.685 117 G HA3 0.026 3.986 3.960 -0.000 0.000 0.685 117 G C -1.586 173.296 174.900 -0.030 0.000 1.295 117 G CA -0.743 44.335 45.100 -0.036 0.000 0.941 117 G HN 0.832 nan 8.290 nan 0.000 0.554 118 V N 0.652 120.550 119.914 -0.026 0.000 2.370 118 V HA 0.604 4.724 4.120 -0.000 0.000 0.283 118 V C 0.356 176.445 176.094 -0.008 0.000 1.023 118 V CA -0.637 61.654 62.300 -0.017 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 6.426 127.657 121.223 0.013 0.000 2.290 119 L HA 0.490 4.830 4.340 -0.000 0.000 0.284 119 L C -0.071 176.842 176.870 0.071 0.000 1.078 119 L CA 0.344 55.213 54.840 0.049 0.000 0.815 119 L CB 0.500 42.618 42.059 0.099 0.000 1.162 119 L HN 0.571 nan 8.230 nan 0.000 0.435 120 K N 4.492 124.940 120.400 0.080 0.000 2.292 120 K HA 0.730 5.050 4.320 -0.000 0.000 0.257 120 K C -1.691 175.030 176.600 0.202 0.000 0.940 120 K CA -0.788 55.566 56.287 0.112 0.000 0.811 120 K CB 2.553 35.056 32.500 0.006 0.000 1.120 120 K HN 0.437 nan 8.250 nan 0.000 0.428 121 V N 3.484 123.585 119.914 0.311 0.000 2.697 121 V HA 0.155 4.275 4.120 -0.000 0.000 0.300 121 V C -1.095 175.177 176.094 0.296 0.000 1.115 121 V CA -0.830 61.650 62.300 0.300 0.000 0.912 121 V CB 1.393 33.348 31.823 0.220 0.000 1.024 121 V HN 1.052 nan 8.190 nan 0.000 0.431 122 C N 7.002 126.370 119.300 0.112 0.000 2.593 122 C HA 0.560 5.020 4.460 -0.000 0.000 0.409 122 C C 1.220 176.210 174.990 0.001 0.000 1.304 122 C CA 0.412 59.281 59.018 -0.249 0.000 2.007 122 C CB -0.341 27.170 27.740 -0.382 0.000 2.614 122 C HN 0.978 nan 8.230 nan 0.000 0.585 123 F N 1.359 121.247 119.950 -0.104 0.000 2.784 123 F HA 0.505 5.032 4.527 -0.000 0.000 0.316 123 F C 0.085 175.849 175.800 -0.060 0.000 1.026 123 F CA -0.297 57.661 58.000 -0.070 0.000 1.188 123 F CB -0.077 38.873 39.000 -0.083 0.000 0.999 123 F HN 0.360 nan 8.300 nan 0.000 0.605 124 D N 0.855 120.915 120.400 -0.566 0.000 2.819 124 D HA 0.520 5.160 4.640 -0.000 0.000 0.232 124 D C -1.216 174.878 176.300 -0.344 0.000 1.160 124 D CA -0.312 53.492 54.000 -0.326 0.000 0.858 124 D CB 2.766 43.433 40.800 -0.221 0.000 1.610 124 D HN 0.128 nan 8.370 nan 0.000 0.481 125 I N 2.321 122.735 120.570 -0.261 0.000 2.390 125 I HA 0.288 4.458 4.170 -0.000 0.000 0.283 125 I C -0.465 175.492 176.117 -0.266 0.000 1.016 125 I CA -0.838 60.238 61.300 -0.372 0.000 1.151 125 I CB 1.784 39.534 38.000 -0.417 0.000 1.293 125 I HN -0.019 nan 8.210 nan 0.000 0.458 126 V N 5.173 124.938 119.914 -0.249 0.000 2.333 126 V HA 0.296 4.416 4.120 -0.000 0.000 0.274 126 V C 0.292 176.294 176.094 -0.152 0.000 1.028 126 V CA -0.374 61.830 62.300 -0.161 0.000 0.851 126 V CB 1.317 33.070 31.823 -0.116 0.000 1.000 126 V HN 0.687 nan 8.190 nan 0.000 0.456 127 T N 4.174 118.654 114.554 -0.124 0.000 2.743 127 T HA 0.514 4.864 4.350 -0.000 0.000 0.293 127 T C 0.395 175.056 174.700 -0.065 0.000 0.945 127 T CA -0.377 61.667 62.100 -0.094 0.000 1.030 127 T CB 0.974 69.791 68.868 -0.084 0.000 0.912 127 T HN 0.864 nan 8.240 nan 0.000 0.483 128 T N -0.096 114.429 114.554 -0.050 0.000 2.940 128 T HA 0.802 5.152 4.350 -0.000 0.000 0.288 128 T C 0.353 175.038 174.700 -0.025 0.000 1.045 128 T CA -0.863 61.215 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 0.557 nan 8.240 nan 0.000 0.529 129 S N -0.354 115.334 115.700 -0.021 0.000 2.786 129 S HA 0.691 5.161 4.470 -0.000 0.000 0.302 129 S C 1.608 176.201 174.600 -0.011 0.000 1.080 129 S CA -0.293 57.898 58.200 -0.015 0.000 0.925 129 S CB 0.528 63.718 63.200 -0.015 0.000 1.325 129 S HN 1.083 nan 8.310 nan 0.000 0.576 130 G N 0.148 108.943 108.800 -0.009 0.000 2.430 130 G HA2 0.042 4.002 3.960 -0.000 0.000 0.216 130 G HA3 0.042 4.002 3.960 -0.000 0.000 0.216 130 G C 1.322 176.218 174.900 -0.007 0.000 1.146 130 G CA 1.279 46.375 45.100 -0.006 0.000 0.793 130 G HN 0.891 nan 8.290 nan 0.000 0.537 131 T N -2.316 112.233 114.554 -0.009 0.000 2.904 131 T HA 0.477 4.827 4.350 -0.000 0.000 0.243 131 T C 1.374 176.066 174.700 -0.013 0.000 1.024 131 T CA 1.108 63.203 62.100 -0.010 0.000 1.158 131 T CB 0.209 69.071 68.868 -0.010 0.000 0.867 131 T HN 0.396 nan 8.240 nan 0.000 0.429 132 G N 0.693 109.482 108.800 -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 -1.405 173.478 174.900 -0.028 0.000 1.168 132 G CA -0.450 44.637 45.100 -0.022 0.000 0.801 132 G HN 0.341 nan 8.290 nan 0.000 0.605 133 V N 1.195 121.088 119.914 -0.035 0.000 2.509 133 V HA 0.385 4.505 4.120 -0.000 0.000 0.284 133 V C 1.436 177.507 176.094 -0.039 0.000 1.047 133 V CA 0.476 62.751 62.300 -0.043 0.000 0.952 133 V CB 1.067 32.856 31.823 -0.056 0.000 0.988 133 V HN 1.014 nan 8.190 nan 0.000 0.469 134 T N 0.147 114.677 114.554 -0.040 0.000 2.988 134 T HA 0.158 4.508 4.350 -0.000 0.000 0.240 134 T C 0.661 175.338 174.700 -0.039 0.000 1.014 134 T CA 0.590 62.669 62.100 -0.035 0.000 1.155 134 T CB 0.236 69.086 68.868 -0.031 0.000 0.872 134 T HN 0.792 nan 8.240 nan 0.000 0.440 135 S N 0.087 115.758 115.700 -0.048 0.000 2.556 135 S HA 0.645 5.115 4.470 -0.000 0.000 0.271 135 S C -1.306 173.254 174.600 -0.066 0.000 1.135 135 S CA -0.820 57.349 58.200 -0.051 0.000 0.858 135 S CB 2.090 65.263 63.200 -0.046 0.000 1.114 135 S HN 0.266 nan 8.310 nan 0.000 0.468 136 T N 1.885 116.402 114.554 -0.062 0.000 2.879 136 T HA 0.577 4.927 4.350 -0.000 0.000 0.290 136 T C -1.098 173.566 174.700 -0.059 0.000 0.993 136 T CA -0.705 61.354 62.100 -0.069 0.000 0.975 136 T CB 1.382 70.214 68.868 -0.059 0.000 0.981 136 T HN 0.719 nan 8.240 nan 0.000 0.439 137 K N 4.140 124.495 120.400 -0.076 0.000 2.502 137 K HA 0.512 4.832 4.320 -0.000 0.000 0.254 137 K C -2.934 173.630 176.600 -0.060 0.000 0.947 137 K CA -2.222 54.028 56.287 -0.062 0.000 0.834 137 K CB 1.536 33.995 32.500 -0.068 0.000 1.112 137 K HN 0.237 nan 8.250 nan 0.000 0.427 138 P HA 0.174 nan 4.420 nan 0.000 0.281 138 P C -0.154 177.142 177.300 -0.008 0.000 1.249 138 P CA -0.646 62.450 63.100 -0.006 0.000 0.810 138 P CB 0.613 32.327 31.700 0.023 0.000 1.008 139 I N 1.677 122.250 120.570 0.006 0.000 2.692 139 I HA 0.013 4.183 4.170 -0.000 0.000 0.284 139 I C 1.043 177.172 176.117 0.021 0.000 1.159 139 I CA -0.174 61.137 61.300 0.018 0.000 1.423 139 I CB 0.711 38.731 38.000 0.034 0.000 1.380 139 I HN 0.126 nan 8.210 nan 0.000 0.580 140 V N 7.252 127.176 119.914 0.017 0.000 2.763 140 V HA -0.049 4.071 4.120 -0.000 0.000 0.306 140 V C 0.470 176.569 176.094 0.009 0.000 1.059 140 V CA 0.002 62.307 62.300 0.009 0.000 1.138 140 V CB 0.769 32.597 31.823 0.009 0.000 0.940 140 V HN 0.726 nan 8.190 nan 0.000 0.489 141 Q N 4.167 123.964 119.800 -0.004 0.000 2.509 141 Q HA 0.282 4.622 4.340 -0.000 0.000 0.230 141 Q C -0.276 175.719 176.000 -0.009 0.000 1.089 141 Q CA -0.275 55.522 55.803 -0.010 0.000 0.901 141 Q CB 0.881 29.603 28.738 -0.027 0.000 1.208 141 Q HN 0.790 nan 8.270 nan 0.000 0.529 142 T N 1.526 116.079 114.554 -0.002 0.000 2.817 142 T HA 0.104 4.453 4.350 -0.000 0.000 0.295 142 T C 0.284 174.979 174.700 -0.009 0.000 0.958 142 T CA 0.118 62.217 62.100 -0.002 0.000 1.157 142 T CB 0.419 69.291 68.868 0.006 0.000 0.898 142 T HN 0.262 nan 8.240 nan 0.000 0.536 143 S N 3.378 119.073 115.700 -0.009 0.000 2.475 143 S HA 0.245 4.715 4.470 -0.000 0.000 0.249 143 S C 0.399 174.994 174.600 -0.009 0.000 1.298 143 S CA -0.817 57.376 58.200 -0.012 0.000 1.125 143 S CB 0.404 63.596 63.200 -0.014 0.000 1.054 143 S HN 0.697 nan 8.310 nan 0.000 0.484 144 T N 4.544 119.093 114.554 -0.008 0.000 2.752 144 T HA 0.399 4.749 4.350 -0.000 0.000 0.295 144 T C -0.041 174.655 174.700 -0.006 0.000 0.923 144 T CA 0.036 62.133 62.100 -0.004 0.000 1.112 144 T CB -0.156 68.711 68.868 -0.002 0.000 0.884 144 T HN 0.340 nan 8.240 nan 0.000 0.525 145 L N 2.373 123.593 121.223 -0.004 0.000 2.350 145 L HA 0.485 4.825 4.340 -0.000 0.000 0.260 145 L C 1.007 177.875 176.870 -0.003 0.000 1.015 145 L CA -0.897 53.940 54.840 -0.005 0.000 0.821 145 L CB 2.051 44.105 42.059 -0.007 0.000 1.370 145 L HN 0.396 nan 8.230 nan 0.000 0.416 146 D N -0.397 120.001 120.400 -0.003 0.000 2.394 146 D HA 0.046 4.686 4.640 -0.000 0.000 0.237 146 D C 0.137 176.434 176.300 -0.004 0.000 1.028 146 D CA 0.862 54.861 54.000 -0.002 0.000 0.937 146 D CB 0.731 41.530 40.800 -0.001 0.000 1.072 146 D HN 0.303 nan 8.370 nan 0.000 0.457 147 S N -0.671 115.026 115.700 -0.006 0.000 2.538 147 S HA 0.636 5.106 4.470 -0.000 0.000 0.288 147 S C -0.951 173.644 174.600 -0.009 0.000 1.108 147 S CA -0.700 57.495 58.200 -0.007 0.000 0.971 147 S CB 0.724 63.920 63.200 -0.007 0.000 1.041 147 S HN 0.104 nan 8.310 nan 0.000 0.483 148 I N 3.117 123.681 120.570 -0.010 0.000 2.433 148 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 148 I C -0.319 175.791 176.117 -0.012 0.000 1.001 148 I CA -0.452 60.842 61.300 -0.011 0.000 1.119 148 I CB 2.257 40.250 38.000 -0.011 0.000 1.289 148 I HN 0.501 nan 8.210 nan 0.000 0.438 149 S N 5.284 120.977 115.700 -0.012 0.000 2.328 149 S HA 0.339 4.809 4.470 -0.000 0.000 0.204 149 S C -0.395 174.197 174.600 -0.013 0.000 1.475 149 S CA -0.381 57.811 58.200 -0.013 0.000 1.148 149 S CB 0.908 64.100 63.200 -0.012 0.000 1.077 149 S HN 0.367 nan 8.310 nan 0.000 0.479 150 V N 2.773 122.679 119.914 -0.014 0.000 2.850 150 V HA 0.455 4.575 4.120 -0.000 0.000 0.315 150 V C 0.198 176.283 176.094 -0.015 0.000 1.064 150 V CA -0.620 61.671 62.300 -0.014 0.000 0.979 150 V CB 1.859 33.674 31.823 -0.013 0.000 1.039 150 V HN 0.652 nan 8.190 nan 0.000 0.452 151 N N 2.070 120.762 118.700 -0.014 0.000 2.322 151 N HA 0.137 4.877 4.740 -0.000 0.000 0.186 151 N C -0.483 175.018 175.510 -0.014 0.000 1.037 151 N CA 0.637 53.679 53.050 -0.014 0.000 0.869 151 N CB 0.349 38.829 38.487 -0.012 0.000 1.036 151 N HN 0.719 nan 8.380 nan 0.000 0.439 152 D N -0.502 119.891 120.400 -0.013 0.000 2.490 152 D HA 0.505 5.145 4.640 -0.000 0.000 0.232 152 D C -0.823 175.470 176.300 -0.012 0.000 1.053 152 D CA -0.370 53.622 54.000 -0.012 0.000 0.914 152 D CB 2.732 43.526 40.800 -0.011 0.000 1.431 152 D HN -0.099 nan 8.370 nan 0.000 0.483 153 M N 0.521 120.114 119.600 -0.012 0.000 2.421 153 M HA 0.467 4.947 4.480 -0.000 0.000 0.287 153 M C -1.841 174.453 176.300 -0.010 0.000 1.183 153 M CA -0.240 55.053 55.300 -0.011 0.000 0.916 153 M CB 2.356 34.949 32.600 -0.012 0.000 1.701 153 M HN 0.323 nan 8.290 nan 0.000 0.470 154 T N 3.313 117.861 114.554 -0.010 0.000 2.890 154 T HA 0.576 4.926 4.350 -0.000 0.000 0.295 154 T C -1.106 173.588 174.700 -0.009 0.000 0.993 154 T CA -0.512 61.583 62.100 -0.009 0.000 0.979 154 T CB 1.430 70.293 68.868 -0.008 0.000 0.967 154 T HN 0.428 nan 8.240 nan 0.000 0.441 155 V N 3.284 123.193 119.914 -0.008 0.000 2.435 155 V HA 0.387 4.507 4.120 -0.000 0.000 0.290 155 V C 1.213 177.302 176.094 -0.007 0.000 1.030 155 V CA -0.495 61.801 62.300 -0.008 0.000 0.881 155 V CB 1.721 33.539 31.823 -0.007 0.000 0.983 155 V HN 1.056 nan 8.190 nan 0.000 0.445 156 S N 2.309 118.005 115.700 -0.008 0.000 2.503 156 S HA 0.210 4.680 4.470 -0.000 0.000 0.215 156 S C 1.068 175.664 174.600 -0.006 0.000 1.003 156 S CA 0.407 58.603 58.200 -0.007 0.000 0.910 156 S CB 0.531 63.725 63.200 -0.009 0.000 0.790 156 S HN 0.861 nan 8.310 nan 0.000 0.514 157 G N 0.806 109.603 108.800 -0.006 0.000 2.887 157 G HA2 0.653 4.613 3.960 -0.000 0.000 0.210 157 G HA3 0.653 4.613 3.960 -0.000 0.000 0.210 157 G C -0.511 174.387 174.900 -0.003 0.000 1.964 157 G CA -0.175 44.923 45.100 -0.004 0.000 0.738 157 G HN 0.429 nan 8.290 nan 0.000 0.790 158 S N -1.025 114.674 115.700 -0.002 0.000 2.570 158 S HA 0.557 5.027 4.470 -0.000 0.000 0.270 158 S C -1.333 173.266 174.600 -0.002 0.000 1.149 158 S CA -0.418 57.781 58.200 -0.001 0.000 0.837 158 S CB 1.797 64.997 63.200 0.001 0.000 1.124 158 S HN 0.398 nan 8.310 nan 0.000 0.465 159 I N 1.842 122.411 120.570 -0.002 0.000 2.378 159 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 159 I C -0.727 175.389 176.117 -0.002 0.000 0.992 159 I CA -0.540 60.759 61.300 -0.003 0.000 1.154 159 I CB 1.454 39.451 38.000 -0.005 0.000 1.315 159 I HN 0.512 nan 8.210 nan 0.000 0.448 160 D N 6.572 126.971 120.400 -0.001 0.000 2.313 160 D HA 0.384 5.024 4.640 -0.000 0.000 0.239 160 D C -0.539 175.760 176.300 -0.002 0.000 1.142 160 D CA -0.215 53.786 54.000 0.000 0.000 0.847 160 D CB 1.041 41.843 40.800 0.003 0.000 1.082 160 D HN 0.307 nan 8.370 nan 0.000 0.480 161 V N 2.044 121.956 119.914 -0.003 0.000 2.630 161 V HA 0.729 4.849 4.120 -0.000 0.000 0.305 161 V C -2.419 173.670 176.094 -0.007 0.000 1.046 161 V CA -2.324 59.971 62.300 -0.008 0.000 0.934 161 V CB 1.308 33.124 31.823 -0.011 0.000 1.003 161 V HN 0.404 nan 8.190 nan 0.000 0.451 162 P HA 0.283 nan 4.420 nan 0.000 0.265 162 P C -0.615 176.677 177.300 -0.014 0.000 1.222 162 P CA 0.102 63.195 63.100 -0.011 0.000 0.767 162 P CB 0.633 32.323 31.700 -0.017 0.000 0.801 163 V N 5.107 125.023 119.914 0.003 0.000 2.394 163 V HA 0.322 4.442 4.120 -0.000 0.000 0.282 163 V C 0.124 176.242 176.094 0.039 0.000 1.031 163 V CA -0.326 61.983 62.300 0.015 0.000 0.881 163 V CB 1.296 33.134 31.823 0.025 0.000 0.982 163 V HN 0.405 nan 8.190 nan 0.000 0.451 164 Q N 2.426 122.261 119.800 0.060 0.000 2.340 164 Q HA 0.661 5.001 4.340 -0.000 0.000 0.268 164 Q C -0.239 175.970 176.000 0.349 0.000 1.031 164 Q CA -0.395 55.504 55.803 0.160 0.000 0.804 164 Q CB 2.322 31.106 28.738 0.077 0.000 1.286 164 Q HN 0.959 nan 8.270 nan 0.000 0.448 165 T N -0.304 114.433 114.554 0.304 0.000 2.856 165 T HA 0.831 5.181 4.350 -0.000 0.000 0.283 165 T C -1.035 173.685 174.700 0.033 0.000 1.008 165 T CA -0.848 61.374 62.100 0.204 0.000 0.997 165 T CB 1.199 70.128 68.868 0.102 0.000 0.992 165 T HN 0.394 nan 8.240 nan 0.000 0.454 166 L N 1.531 122.624 121.223 -0.217 0.000 2.482 166 L HA 0.668 5.008 4.340 -0.000 0.000 0.263 166 L C -0.960 175.768 176.870 -0.236 0.000 0.957 166 L CA -0.215 54.388 54.840 -0.395 0.000 0.836 166 L CB 2.642 44.058 42.059 -1.071 0.000 1.324 166 L HN 0.918 nan 8.230 nan 0.000 0.406 167 T N 3.913 118.386 114.554 -0.136 0.000 2.842 167 T HA 0.542 4.892 4.350 -0.000 0.000 0.308 167 T C -0.712 173.961 174.700 -0.046 0.000 1.041 167 T CA -0.337 61.727 62.100 -0.059 0.000 0.964 167 T CB 1.049 69.903 68.868 -0.024 0.000 0.972 167 T HN 0.299 nan 8.240 nan 0.000 0.460 168 V N 3.905 123.800 119.914 -0.032 0.000 2.370 168 V HA 0.280 4.400 4.120 -0.000 0.000 0.279 168 V C 0.303 176.422 176.094 0.042 0.000 1.029 168 V CA -0.789 61.512 62.300 0.001 0.000 0.870 168 V CB 1.409 33.230 31.823 -0.004 0.000 0.984 168 V HN 0.725 nan 8.190 nan 0.000 0.451 169 E N 3.980 124.211 120.200 0.051 0.000 1.856 169 E HA 0.276 4.626 4.350 -0.000 0.000 0.263 169 E C 1.224 177.870 176.600 0.078 0.000 1.137 169 E CA -0.007 56.430 56.400 0.063 0.000 1.007 169 E CB 1.084 30.813 29.700 0.049 0.000 1.117 169 E HN 0.772 nan 8.360 nan 0.000 0.438 170 A N 2.473 125.345 122.820 0.087 0.000 1.958 170 A HA -0.020 4.300 4.320 -0.000 0.000 0.221 170 A C 1.221 178.860 177.584 0.091 0.000 1.178 170 A CA 1.592 53.687 52.037 0.095 0.000 0.642 170 A CB -0.397 18.670 19.000 0.111 0.000 0.816 170 A HN 0.718 nan 8.150 nan 0.000 0.453 171 G N -3.174 105.667 108.800 0.068 0.000 2.479 171 G HA2 0.221 4.181 3.960 -0.000 0.000 0.686 171 G HA3 0.221 4.181 3.960 -0.000 0.000 0.686 171 G C -0.046 174.853 174.900 -0.001 0.000 1.295 171 G CA 0.157 45.282 45.100 0.042 0.000 0.922 171 G HN 1.018 nan 8.290 nan 0.000 0.582 172 N N -1.488 117.191 118.700 -0.034 0.000 2.857 172 N HA -0.056 4.684 4.740 -0.000 0.000 0.242 172 N C 1.616 177.067 175.510 -0.098 0.000 0.983 172 N CA 3.371 56.362 53.050 -0.097 0.000 0.934 172 N CB -0.967 37.414 38.487 -0.178 0.000 1.115 172 N HN 2.576 nan 8.380 nan 0.000 0.593 173 G N -1.767 107.007 108.800 -0.044 0.000 2.145 173 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.145 173 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.145 173 G C -0.573 174.337 174.900 0.017 0.000 1.017 173 G CA -0.112 44.976 45.100 -0.020 0.000 0.682 173 G HN 0.378 nan 8.290 nan 0.000 0.504 174 L N 0.768 122.016 121.223 0.042 0.000 2.317 174 L HA 0.860 5.200 4.340 -0.000 0.000 0.281 174 L C -0.116 176.835 176.870 0.136 0.000 1.024 174 L CA -0.758 54.148 54.840 0.110 0.000 0.810 174 L CB 1.861 44.003 42.059 0.139 0.000 1.240 174 L HN 0.260 nan 8.230 nan 0.000 0.427 175 Q N 4.360 124.274 119.800 0.190 0.000 2.337 175 Q HA 0.615 4.955 4.340 -0.000 0.000 0.270 175 Q C -1.997 174.126 176.000 0.204 0.000 1.043 175 Q CA -0.654 55.263 55.803 0.191 0.000 0.794 175 Q CB 1.690 30.561 28.738 0.222 0.000 1.281 175 Q HN 0.720 nan 8.270 nan 0.000 0.446 176 L N 3.171 124.466 121.223 0.120 0.000 2.343 176 L HA 0.402 4.742 4.340 -0.000 0.000 0.278 176 L C -0.494 176.403 176.870 0.045 0.000 0.996 176 L CA -0.693 54.160 54.840 0.023 0.000 0.831 176 L CB 1.958 43.994 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 0.083 0.000 2.465 177 Q HA 0.413 4.753 4.340 -0.000 0.000 0.237 177 Q C -1.206 174.816 176.000 0.036 0.000 1.051 177 Q CA -0.668 55.202 55.803 0.112 0.000 0.874 177 Q CB 1.210 30.140 28.738 0.319 0.000 1.207 177 Q HN 0.517 nan 8.270 nan 0.000 0.508 178 L N 2.359 123.580 121.223 -0.003 0.000 2.312 178 L HA 0.434 4.774 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 0.076 54.956 54.840 0.067 0.000 0.805 178 L CB 1.658 43.743 42.059 0.044 0.000 1.174 178 L HN 0.349 nan 8.230 nan 0.000 0.434 179 T N 2.524 117.187 114.554 0.182 0.000 3.068 179 T HA 0.222 4.572 4.350 -0.000 0.000 0.364 179 T C -0.314 174.453 174.700 0.112 0.000 1.161 179 T CA -0.682 61.514 62.100 0.161 0.000 1.155 179 T CB 0.442 69.359 68.868 0.083 0.000 1.060 179 T HN 0.379 nan 8.240 nan 0.000 0.513 180 K N 3.274 123.756 120.400 0.137 0.000 2.258 180 K HA 0.341 4.661 4.320 -0.000 0.000 0.284 180 K C -0.488 176.067 176.600 -0.075 0.000 1.051 180 K CA -0.427 55.802 56.287 -0.096 0.000 0.923 180 K CB 0.485 32.707 32.500 -0.464 0.000 1.046 180 K HN 0.362 nan 8.250 nan 0.000 0.474 181 K N 3.377 123.732 120.400 -0.076 0.000 2.397 181 K HA 0.127 4.447 4.320 -0.000 0.000 0.253 181 K C -0.356 176.213 176.600 -0.051 0.000 0.932 181 K CA -0.788 55.472 56.287 -0.046 0.000 0.795 181 K CB 1.425 33.912 32.500 -0.022 0.000 1.159 181 K HN 0.797 nan 8.250 nan 0.000 0.424 182 N N 2.430 121.102 118.700 -0.046 0.000 2.753 182 N HA -0.245 4.495 4.740 -0.000 0.000 0.251 182 N C -0.776 174.697 175.510 -0.062 0.000 1.097 182 N CA 1.211 54.235 53.050 -0.044 0.000 0.786 182 N CB -1.074 37.394 38.487 -0.031 0.000 1.137 182 N HN 0.966 nan 8.380 nan 0.000 0.566 183 N N -1.955 116.689 118.700 -0.093 0.000 2.741 183 N HA -0.257 4.483 4.740 -0.000 0.000 0.250 183 N C -0.023 175.426 175.510 -0.102 0.000 1.115 183 N CA 1.445 54.421 53.050 -0.123 0.000 0.724 183 N CB -0.968 37.461 38.487 -0.096 0.000 1.090 183 N HN 0.772 nan 8.380 nan 0.000 0.558 184 D N -0.456 119.895 120.400 -0.082 0.000 3.093 184 D HA 0.170 4.810 4.640 -0.000 0.000 0.206 184 D C -0.049 176.251 176.300 0.000 0.000 1.512 184 D CA -0.215 53.769 54.000 -0.027 0.000 1.420 184 D CB 0.083 40.870 40.800 -0.022 0.000 1.166 184 D HN 0.075 nan 8.370 nan 0.000 0.285 185 L N 2.406 123.651 121.223 0.037 0.000 2.360 185 L HA 0.488 4.828 4.340 -0.000 0.000 0.276 185 L C -1.176 175.579 176.870 -0.191 0.000 1.121 185 L CA -0.015 54.812 54.840 -0.022 0.000 0.845 185 L CB 1.110 43.203 42.059 0.057 0.000 1.143 185 L HN 0.006 nan 8.230 nan 0.000 0.452 186 V N 6.861 126.535 119.914 -0.400 0.000 2.483 186 V HA 0.435 4.555 4.120 -0.000 0.000 0.297 186 V C -0.084 175.836 176.094 -0.289 0.000 1.027 186 V CA -0.539 61.531 62.300 -0.383 0.000 0.855 186 V CB 1.586 33.069 31.823 -0.566 0.000 0.995 186 V HN 0.573 nan 8.190 nan 0.000 0.424 187 I N 4.881 125.385 120.570 -0.109 0.000 2.330 187 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 187 I C -0.427 175.675 176.117 -0.025 0.000 1.001 187 I CA -0.703 60.560 61.300 -0.061 0.000 1.193 187 I CB 1.794 39.764 38.000 -0.049 0.000 1.345 187 I HN 0.326 nan 8.210 nan 0.000 0.461 188 V N 7.000 126.890 119.914 -0.040 0.000 2.407 188 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 188 V C 0.198 176.116 176.094 -0.293 0.000 1.037 188 V CA -0.695 61.526 62.300 -0.132 0.000 0.900 188 V CB 1.236 32.971 31.823 -0.147 0.000 0.983 188 V HN 0.665 nan 8.190 nan 0.000 0.459 189 R N 3.637 123.969 120.500 -0.281 0.000 2.338 189 R HA 0.557 4.897 4.340 -0.000 0.000 0.317 189 R C -1.217 174.729 176.300 -0.591 0.000 0.968 189 R CA -0.370 55.498 56.100 -0.387 0.000 0.849 189 R CB 1.357 31.515 30.300 -0.237 0.000 1.128 189 R HN 0.544 nan 8.270 nan 0.000 0.448 190 F N 3.331 123.022 119.950 -0.432 0.000 2.410 190 F HA 0.381 4.908 4.527 -0.000 0.000 0.348 190 F C -0.028 175.440 175.800 -0.553 0.000 1.106 190 F CA 0.068 57.902 58.000 -0.276 0.000 1.163 190 F CB 0.528 39.520 39.000 -0.014 0.000 1.129 190 F HN 0.295 nan 8.300 nan 0.000 0.516 191 F N 0.500 120.605 119.950 0.258 0.000 2.626 191 F HA 0.760 5.287 4.527 -0.000 0.000 0.311 191 F C 0.479 176.360 175.800 0.135 0.000 1.088 191 F CA -0.983 57.114 58.000 0.162 0.000 0.949 191 F CB 1.630 40.688 39.000 0.098 0.000 1.322 191 F HN 0.733 nan 8.300 nan 0.000 0.461 192 G N 0.671 109.660 108.800 0.315 0.000 2.627 192 G HA2 0.147 4.107 3.960 -0.000 0.000 0.214 192 G HA3 0.147 4.107 3.960 -0.000 0.000 0.214 192 G C -1.289 173.688 174.900 0.128 0.000 1.331 192 G CA -0.671 44.535 45.100 0.177 0.000 0.891 192 G HN 0.878 nan 8.290 nan 0.000 0.539 193 S N -0.410 115.333 115.700 0.072 0.000 2.789 193 S HA 0.543 5.013 4.470 -0.000 0.000 0.286 193 S C 0.063 174.653 174.600 -0.015 0.000 1.153 193 S CA -0.333 57.891 58.200 0.040 0.000 1.084 193 S CB 1.623 64.845 63.200 0.035 0.000 1.036 193 S HN 1.180 nan 8.310 nan 0.000 0.484 194 V N 3.771 123.653 119.914 -0.054 0.000 2.572 194 V HA 0.563 4.683 4.120 -0.000 0.000 0.291 194 V C 0.451 176.430 176.094 -0.191 0.000 1.039 194 V CA -0.129 62.074 62.300 -0.163 0.000 1.055 194 V CB 0.827 32.466 31.823 -0.306 0.000 0.969 194 V HN 0.958 nan 8.190 nan 0.000 0.482 195 S N 2.508 118.077 115.700 -0.217 0.000 2.536 195 S HA 0.588 5.058 4.470 -0.000 0.000 0.271 195 S C -0.588 173.866 174.600 -0.243 0.000 1.134 195 S CA -1.032 57.043 58.200 -0.209 0.000 0.897 195 S CB 1.253 64.370 63.200 -0.138 0.000 1.094 195 S HN 0.875 nan 8.310 nan 0.000 0.473 196 N N -0.263 118.284 118.700 -0.254 0.000 2.610 196 N HA -0.142 4.598 4.740 -0.000 0.000 0.271 196 N C -1.253 174.053 175.510 -0.340 0.000 1.146 196 N CA 0.887 53.779 53.050 -0.263 0.000 0.711 196 N CB -1.250 37.119 38.487 -0.196 0.000 0.883 196 N HN 0.818 nan 8.380 nan 0.000 0.548 197 I N 0.076 120.380 120.570 -0.443 0.000 2.841 197 I HA 0.339 4.509 4.170 -0.000 0.000 0.298 197 I C -1.095 174.709 176.117 -0.521 0.000 1.304 197 I CA -0.357 60.614 61.300 -0.549 0.000 1.019 197 I CB 2.026 39.564 38.000 -0.770 0.000 1.282 197 I HN 0.229 nan 8.210 nan 0.000 0.432 198 Q N 4.415 123.923 119.800 -0.487 0.000 2.297 198 Q HA 0.510 4.850 4.340 -0.000 0.000 0.268 198 Q C -1.033 174.993 176.000 0.043 0.000 1.045 198 Q CA -1.172 54.428 55.803 -0.338 0.000 0.861 198 Q CB 1.880 30.169 28.738 -0.749 0.000 1.344 198 Q HN 0.503 nan 8.270 nan 0.000 0.452 199 K N -0.269 120.219 120.400 0.146 0.000 2.412 199 K HA 0.327 4.647 4.320 -0.000 0.000 0.281 199 K C 0.568 177.076 176.600 -0.154 0.000 1.027 199 K CA 0.468 56.814 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 0.826 nan 8.250 nan 0.000 0.475 200 G N 2.235 110.527 108.800 -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 -0.446 0.000 0.977 200 G CA -0.026 44.323 45.100 -1.253 0.000 0.641 200 G HN 0.683 nan 8.290 nan 0.000 0.533 201 W N 0.894 121.989 121.300 -0.342 0.000 2.313 201 W HA 0.670 5.330 4.660 -0.000 0.000 0.328 201 W C 0.638 177.091 176.519 -0.110 0.000 1.197 201 W CA -0.715 56.532 57.345 -0.163 0.000 1.235 201 W CB 0.464 29.856 29.460 -0.113 0.000 1.158 201 W HN 0.208 nan 8.180 nan 0.000 0.578 202 N N 1.397 120.163 118.700 0.110 0.000 2.399 202 N HA 0.187 4.927 4.740 -0.000 0.000 0.250 202 N C -0.211 175.377 175.510 0.130 0.000 1.272 202 N CA -0.133 52.964 53.050 0.078 0.000 0.928 202 N CB 0.427 38.949 38.487 0.059 0.000 1.158 202 N HN 0.109 nan 8.380 nan 0.000 0.463 203 M N 1.515 121.169 119.600 0.089 0.000 2.180 203 M HA 0.079 4.559 4.480 -0.000 0.000 0.358 203 M C 1.393 177.778 176.300 0.142 0.000 1.233 203 M CA -0.051 55.306 55.300 0.096 0.000 1.114 203 M CB 0.982 33.627 32.600 0.074 0.000 1.594 203 M HN 0.791 nan 8.290 nan 0.000 0.467 204 S N 2.477 118.243 115.700 0.111 0.000 2.368 204 S HA -0.048 4.422 4.470 -0.000 0.000 0.225 204 S C 1.163 175.842 174.600 0.131 0.000 1.030 204 S CA 0.860 59.128 58.200 0.113 0.000 0.999 204 S CB -0.600 62.635 63.200 0.059 0.000 0.844 204 S HN 0.814 nan 8.310 nan 0.000 0.459 205 G N 1.455 110.328 108.800 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 0.201 0.000 1.521 205 G CA -0.088 45.087 45.100 0.125 0.000 1.068 205 G HN 0.422 nan 8.290 nan 0.000 0.564 206 T N -0.029 114.628 114.554 0.171 0.000 2.932 206 T HA 0.154 4.504 4.350 -0.000 0.000 0.312 206 T C -0.686 174.214 174.700 0.334 0.000 1.071 206 T CA 0.198 62.422 62.100 0.208 0.000 1.128 206 T CB 0.723 69.664 68.868 0.121 0.000 0.984 206 T HN 0.307 nan 8.240 nan 0.000 0.549 207 W N 1.050 122.367 121.300 0.029 0.000 2.436 207 W HA 0.493 5.153 4.660 -0.000 0.000 0.347 207 W C -0.382 176.157 176.519 0.034 0.000 1.136 207 W CA -1.218 56.149 57.345 0.037 0.000 1.286 207 W CB 0.485 29.968 29.460 0.038 0.000 1.253 207 W HN 0.353 nan 8.180 nan 0.000 0.617 208 V N 3.303 123.338 119.914 0.202 0.000 2.572 208 V HA -0.057 4.063 4.120 -0.000 0.000 0.291 208 V C -0.070 176.141 176.094 0.194 0.000 1.039 208 V CA -0.357 62.026 62.300 0.138 0.000 1.055 208 V CB -0.204 31.671 31.823 0.087 0.000 0.969 208 V HN 0.353 nan 8.190 nan 0.000 0.482 209 D N 3.136 123.634 120.400 0.163 0.000 2.400 209 D HA 0.114 4.754 4.640 -0.000 0.000 0.238 209 D C 1.179 177.621 176.300 0.235 0.000 1.157 209 D CA -0.119 53.993 54.000 0.187 0.000 0.889 209 D CB 0.494 41.391 40.800 0.162 0.000 1.199 209 D HN 0.441 nan 8.370 nan 0.000 0.436 210 R N 1.735 122.350 120.500 0.192 0.000 2.119 210 R HA -0.145 4.195 4.340 -0.000 0.000 0.246 210 R C -0.844 175.555 176.300 0.166 0.000 1.146 210 R CA 1.445 57.644 56.100 0.164 0.000 0.962 210 R CB -0.756 29.616 30.300 0.121 0.000 0.863 210 R HN 0.424 nan 8.270 nan 0.000 0.442 211 P HA -0.084 nan 4.420 nan 0.000 0.226 211 P C 0.280 177.579 177.300 -0.000 0.000 1.153 211 P CA 1.182 64.332 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 -1.165 118.843 119.950 0.098 0.000 2.727 212 F HA 0.187 4.714 4.527 -0.000 0.000 0.302 212 F C 1.199 177.107 175.800 0.181 0.000 1.097 212 F CA -0.339 57.742 58.000 0.135 0.000 1.330 212 F CB 0.064 39.140 39.000 0.127 0.000 1.084 212 F HN -0.386 nan 8.300 nan 0.000 0.578 213 R N 2.578 123.237 120.500 0.265 0.000 2.401 213 R HA 0.143 4.483 4.340 -0.000 0.000 0.299 213 R C -2.296 174.109 176.300 0.175 0.000 1.064 213 R CA -1.491 54.721 56.100 0.187 0.000 1.000 213 R CB -0.066 30.322 30.300 0.146 0.000 0.973 213 R HN -0.060 nan 8.270 nan 0.000 0.438 214 P HA 0.093 nan 4.420 nan 0.000 0.276 214 P C -0.217 177.144 177.300 0.101 0.000 1.261 214 P CA -0.251 62.954 63.100 0.176 0.000 0.800 214 P CB 0.946 32.720 31.700 0.124 0.000 1.066 215 A N 0.631 123.512 122.820 0.102 0.000 1.929 215 A HA 0.280 4.600 4.320 -0.000 0.000 0.216 215 A C 1.203 178.817 177.584 0.050 0.000 1.176 215 A CA 1.704 53.782 52.037 0.069 0.000 0.628 215 A CB -0.929 18.110 19.000 0.065 0.000 0.816 215 A HN 0.747 nan 8.150 nan 0.000 0.444 216 A N -1.538 121.310 122.820 0.047 0.000 2.430 216 A HA 0.580 4.900 4.320 -0.000 0.000 0.300 216 A C -0.264 177.317 177.584 -0.004 0.000 1.124 216 A CA -0.221 51.829 52.037 0.023 0.000 0.766 216 A CB 0.810 19.825 19.000 0.026 0.000 1.328 216 A HN 0.916 nan 8.150 nan 0.000 0.424 217 V N 2.096 121.999 119.914 -0.018 0.000 2.434 217 V HA 0.153 4.273 4.120 -0.000 0.000 0.281 217 V C -0.518 175.541 176.094 -0.058 0.000 1.005 217 V CA 0.328 62.603 62.300 -0.041 0.000 1.089 217 V CB 0.157 31.966 31.823 -0.024 0.000 0.978 217 V HN 0.711 nan 8.190 nan 0.000 0.474 218 Q N 5.064 124.798 119.800 -0.110 0.000 2.303 218 Q HA 0.381 4.721 4.340 -0.000 0.000 0.257 218 Q C -0.161 175.790 176.000 -0.080 0.000 0.941 218 Q CA -0.095 55.633 55.803 -0.126 0.000 0.931 218 Q CB 1.618 30.188 28.738 -0.280 0.000 1.215 218 Q HN 0.774 nan 8.270 nan 0.000 0.437 219 S N 3.739 119.415 115.700 -0.040 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 0.025 0.000 1.098 219 S CA -0.490 57.731 58.200 0.034 0.000 1.068 219 S CB 0.046 63.188 63.200 -0.098 0.000 1.032 219 S HN 0.362 nan 8.310 nan 0.000 0.511 220 L N 3.864 125.150 121.223 0.104 0.000 2.265 220 L HA 0.432 4.772 4.340 -0.000 0.000 0.289 220 L C -0.259 176.683 176.870 0.121 0.000 1.033 220 L CA -0.873 54.038 54.840 0.118 0.000 0.814 220 L CB 1.083 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 0.551 4.671 4.120 -0.000 0.000 0.286 221 V C 0.833 176.639 176.094 -0.481 0.000 1.044 221 V CA -0.160 61.994 62.300 -0.243 0.000 1.026 221 V CB 0.980 32.683 31.823 -0.200 0.000 0.981 221 V HN 0.901 nan 8.190 nan 0.000 0.480 222 G N 2.363 110.418 108.800 -1.242 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 -1.359 172.853 174.900 -1.146 0.000 1.361 222 G CA -0.430 43.589 45.100 -1.801 0.000 1.047 222 G HN 0.755 nan 8.290 nan 0.000 0.540 223 H N -0.935 117.659 119.070 -0.792 0.000 2.996 223 H HA 0.383 4.939 4.556 -0.000 0.000 0.368 223 H C -1.450 173.810 175.328 -0.113 0.000 1.185 223 H CA -0.576 55.287 56.048 -0.308 0.000 1.160 223 H CB 1.951 31.619 29.762 -0.156 0.000 1.820 223 H HN 0.233 nan 8.280 nan 0.000 0.547 224 F N 2.308 121.992 119.950 -0.443 0.000 2.404 224 F HA 0.373 4.900 4.527 -0.000 0.000 0.358 224 F C 1.044 176.673 175.800 -0.284 0.000 1.120 224 F CA -0.375 57.483 58.000 -0.236 0.000 1.144 224 F CB 0.881 39.788 39.000 -0.155 0.000 1.133 224 F HN 0.516 nan 8.300 nan 0.000 0.495 225 A N 2.893 125.789 122.820 0.126 0.000 2.566 225 A HA 0.388 4.708 4.320 -0.000 0.000 0.245 225 A C 1.327 178.991 177.584 0.132 0.000 1.056 225 A CA 0.543 52.678 52.037 0.163 0.000 0.757 225 A CB -0.775 18.317 19.000 0.153 0.000 0.979 225 A HN 1.602 nan 8.150 nan 0.000 0.508 226 G N 2.182 111.074 108.800 0.154 0.000 2.160 226 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.251 226 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.251 226 G C 0.243 175.203 174.900 0.101 0.000 1.008 226 G CA 0.821 45.991 45.100 0.116 0.000 0.724 226 G HN 1.007 nan 8.290 nan 0.000 0.514 227 R N -1.046 119.528 120.500 0.123 0.000 2.869 227 R HA 0.534 4.874 4.340 -0.000 0.000 0.263 227 R C -0.255 176.152 176.300 0.178 0.000 1.066 227 R CA -0.303 55.851 56.100 0.089 0.000 0.960 227 R CB 0.745 31.060 30.300 0.024 0.000 1.221 227 R HN 0.146 nan 8.270 nan 0.000 0.474 228 D N -1.163 119.327 120.400 0.150 0.000 2.424 228 D HA 0.005 4.645 4.640 -0.000 0.000 0.220 228 D C -0.162 176.253 176.300 0.193 0.000 1.150 228 D CA -0.200 53.922 54.000 0.205 0.000 0.831 228 D CB 0.361 41.234 40.800 0.121 0.000 0.981 228 D HN 0.453 nan 8.370 nan 0.000 0.500 229 T N -1.620 113.028 114.554 0.156 0.000 2.867 229 T HA 0.662 5.012 4.350 -0.000 0.000 0.282 229 T C 0.236 175.128 174.700 0.320 0.000 1.000 229 T CA -0.671 61.546 62.100 0.196 0.000 1.042 229 T CB 1.909 70.839 68.868 0.104 0.000 0.973 229 T HN 0.114 nan 8.240 nan 0.000 0.465 230 S N 1.546 117.450 115.700 0.341 0.000 2.745 230 S HA 0.943 5.413 4.470 -0.000 0.000 0.306 230 S C -0.882 173.878 174.600 0.265 0.000 1.137 230 S CA -1.044 57.286 58.200 0.217 0.000 0.900 230 S CB 1.304 64.569 63.200 0.108 0.000 1.176 230 S HN 1.144 nan 8.310 nan 0.000 0.520 231 F N -1.805 118.008 119.950 -0.228 0.000 2.711 231 F HA 0.780 5.307 4.527 -0.000 0.000 0.313 231 F C -1.009 174.596 175.800 -0.325 0.000 1.141 231 F CA -0.930 56.866 58.000 -0.340 0.000 0.941 231 F CB 1.396 40.030 39.000 -0.611 0.000 1.349 231 F HN 1.023 nan 8.300 nan 0.000 0.464 232 H N 1.492 120.350 119.070 -0.354 0.000 2.954 232 H HA 0.648 5.204 4.556 -0.000 0.000 0.361 232 H C -1.948 173.324 175.328 -0.095 0.000 1.122 232 H CA -0.916 54.960 56.048 -0.288 0.000 1.217 232 H CB 2.095 31.735 29.762 -0.203 0.000 1.776 232 H HN 1.066 nan 8.280 nan 0.000 0.533 233 I N 0.435 121.023 120.570 0.030 0.000 2.562 233 I HA 0.490 4.660 4.170 -0.000 0.000 0.301 233 I C -1.186 175.026 176.117 0.159 0.000 1.003 233 I CA -0.838 60.526 61.300 0.107 0.000 1.127 233 I CB 2.084 40.263 38.000 0.298 0.000 1.304 233 I HN 0.330 nan 8.210 nan 0.000 0.446 234 D N 6.202 126.705 120.400 0.170 0.000 2.427 234 D HA 0.459 5.099 4.640 -0.000 0.000 0.226 234 D C -0.435 175.888 176.300 0.038 0.000 1.076 234 D CA 0.008 54.089 54.000 0.134 0.000 0.849 234 D CB 1.412 42.345 40.800 0.222 0.000 1.052 234 D HN 0.462 nan 8.370 nan 0.000 0.515 235 I N 3.256 123.798 120.570 -0.047 0.000 2.269 235 I HA 0.107 4.277 4.170 -0.000 0.000 0.293 235 I C 0.402 176.448 176.117 -0.119 0.000 1.106 235 I CA -0.592 60.637 61.300 -0.117 0.000 1.248 235 I CB -0.047 37.838 38.000 -0.191 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 -0.102 0.000 2.415 236 N HA 0.080 4.820 4.740 -0.000 0.000 0.248 236 N C -1.647 173.829 175.510 -0.057 0.000 1.271 236 N CA -1.071 51.935 53.050 -0.073 0.000 0.913 236 N CB 0.514 38.953 38.487 -0.080 0.000 1.129 236 N HN 0.230 nan 8.380 nan 0.000 0.444 237 P HA -0.097 nan 4.420 nan 0.000 0.222 237 P C 0.780 178.112 177.300 0.053 0.000 1.147 237 P CA 1.026 64.139 63.100 0.023 0.000 0.790 237 P CB 0.085 31.805 31.700 0.034 0.000 0.780 238 N N -0.962 117.769 118.700 0.052 0.000 2.461 238 N HA 0.007 4.747 4.740 -0.000 0.000 0.188 238 N C 1.340 176.970 175.510 0.200 0.000 1.134 238 N CA 1.112 54.248 53.050 0.143 0.000 0.878 238 N CB -0.700 37.904 38.487 0.194 0.000 0.972 238 N HN 0.214 nan 8.380 nan 0.000 0.456 239 G N 0.011 108.830 108.800 0.032 0.000 2.232 239 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.226 239 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.226 239 G C 0.038 174.689 174.900 -0.415 0.000 0.996 239 G CA 0.241 45.352 45.100 0.019 0.000 0.626 239 G HN 0.790 nan 8.290 nan 0.000 0.509 240 S N 0.357 115.482 115.700 -0.958 0.000 2.562 240 S HA 0.625 5.095 4.470 -0.000 0.000 0.281 240 S C 0.141 174.388 174.600 -0.589 0.000 1.333 240 S CA -0.182 57.189 58.200 -1.381 0.000 1.052 240 S CB 1.393 63.847 63.200 -1.243 0.000 0.884 240 S HN 0.659 nan 8.310 nan 0.000 0.506 241 I N 2.577 122.871 120.570 -0.460 0.000 2.362 241 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 241 I C -0.172 175.909 176.117 -0.061 0.000 0.994 241 I CA -0.395 60.810 61.300 -0.159 0.000 1.158 241 I CB 1.803 39.766 38.000 -0.062 0.000 1.315 241 I HN 0.608 nan 8.210 nan 0.000 0.451 242 T N 5.071 119.642 114.554 0.029 0.000 2.770 242 T HA 0.171 4.521 4.350 -0.000 0.000 0.283 242 T C -0.559 174.192 174.700 0.085 0.000 0.988 242 T CA -0.431 61.702 62.100 0.055 0.000 0.957 242 T CB 0.951 69.885 68.868 0.111 0.000 0.930 242 T HN 0.479 nan 8.240 nan 0.000 0.443 243 W N 3.748 124.952 121.300 -0.159 0.000 2.216 243 W HA 0.225 4.885 4.660 -0.000 0.000 0.326 243 W C -1.317 174.969 176.519 -0.388 0.000 1.319 243 W CA -0.758 56.496 57.345 -0.151 0.000 1.213 243 W CB 0.483 29.876 29.460 -0.111 0.000 1.171 243 W HN 0.870 nan 8.180 nan 0.000 0.557 244 W N 4.789 125.597 121.300 -0.819 0.000 1.832 244 W HA 0.283 4.943 4.660 -0.000 0.000 0.297 244 W C 0.692 176.770 176.519 -0.735 0.000 0.891 244 W CA -0.343 56.587 57.345 -0.692 0.000 2.000 244 W CB 0.333 29.325 29.460 -0.780 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 0.655 4.615 3.960 -0.000 0.000 0.229 245 G HA3 0.655 4.615 3.960 -0.000 0.000 0.229 245 G C -0.272 174.737 174.900 0.181 0.000 1.380 245 G CA -0.396 44.463 45.100 -0.401 0.000 1.040 245 G HN 0.072 nan 8.290 nan 0.000 0.568 246 A N -0.479 122.573 122.820 0.387 0.000 2.351 246 A HA 0.490 4.810 4.320 -0.000 0.000 0.257 246 A C 0.156 177.965 177.584 0.375 0.000 1.087 246 A CA -0.517 51.704 52.037 0.307 0.000 0.798 246 A CB 0.054 19.156 19.000 0.171 0.000 1.033 246 A HN 0.502 nan 8.150 nan 0.000 0.488 247 N N 1.031 119.829 118.700 0.163 0.000 2.468 247 N HA 0.228 4.968 4.740 -0.000 0.000 0.265 247 N C -0.499 174.960 175.510 -0.086 0.000 1.199 247 N CA 0.189 53.246 53.050 0.012 0.000 0.928 247 N CB 0.423 38.879 38.487 -0.052 0.000 1.059 247 N HN 0.396 nan 8.380 nan 0.000 0.467 248 I N 1.764 122.204 120.570 -0.216 0.000 2.354 248 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 248 I C 0.566 176.539 176.117 -0.239 0.000 0.989 248 I CA -0.924 60.224 61.300 -0.252 0.000 1.188 248 I CB 0.937 38.727 38.000 -0.350 0.000 1.342 248 I HN 0.517 nan 8.210 nan 0.000 0.457 249 D N 5.377 125.663 120.400 -0.189 0.000 2.451 249 D HA 0.198 4.838 4.640 -0.000 0.000 0.259 249 D C 1.188 177.396 176.300 -0.154 0.000 1.201 249 D CA -0.668 53.235 54.000 -0.161 0.000 1.028 249 D CB 0.810 41.534 40.800 -0.127 0.000 1.095 249 D HN 0.570 nan 8.370 nan 0.000 0.539 250 K N -0.931 119.393 120.400 -0.128 0.000 2.144 250 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 250 K C 0.203 176.743 176.600 -0.100 0.000 1.047 250 K CA 1.188 57.409 56.287 -0.109 0.000 0.927 250 K CB -1.291 31.157 32.500 -0.088 0.000 0.716 250 K HN 0.417 nan 8.250 nan 0.000 0.454 251 T N 4.313 118.809 114.554 -0.096 0.000 2.867 251 T HA 0.150 4.500 4.350 -0.000 0.000 0.297 251 T C -2.443 172.200 174.700 -0.095 0.000 0.989 251 T CA -1.154 60.895 62.100 -0.085 0.000 1.159 251 T CB 0.978 69.798 68.868 -0.080 0.000 0.928 251 T HN 0.213 nan 8.240 nan 0.000 0.538 252 P HA 0.503 nan 4.420 nan 0.000 0.292 252 P C -0.760 176.516 177.300 -0.040 0.000 1.287 252 P CA -0.613 62.448 63.100 -0.065 0.000 0.800 252 P CB 0.516 32.189 31.700 -0.045 0.000 0.945 253 I N 1.893 122.446 120.570 -0.027 0.000 2.378 253 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 253 I C 0.573 176.768 176.117 0.129 0.000 0.992 253 I CA -1.055 60.264 61.300 0.031 0.000 1.154 253 I CB 1.645 39.616 38.000 -0.048 0.000 1.315 253 I HN 0.282 nan 8.210 nan 0.000 0.448 254 A N 4.216 127.113 122.820 0.127 0.000 2.546 254 A HA 0.421 4.741 4.320 -0.000 0.000 0.243 254 A C 0.418 178.104 177.584 0.169 0.000 1.063 254 A CA 0.064 52.184 52.037 0.138 0.000 0.757 254 A CB -0.320 18.755 19.000 0.126 0.000 0.991 254 A HN 0.752 nan 8.150 nan 0.000 0.503 255 T N 1.884 116.513 114.554 0.126 0.000 2.786 255 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 255 T C -0.296 174.504 174.700 0.166 0.000 0.992 255 T CA -0.947 61.203 62.100 0.084 0.000 0.954 255 T CB 1.092 69.908 68.868 -0.086 0.000 0.934 255 T HN 0.672 nan 8.240 nan 0.000 0.440 256 R N 1.554 122.139 120.500 0.141 0.000 2.837 256 R HA 0.925 5.265 4.340 -0.000 0.000 0.271 256 R C -0.042 176.310 176.300 0.086 0.000 0.993 256 R CA -0.754 55.408 56.100 0.104 0.000 0.931 256 R CB 2.098 32.462 30.300 0.107 0.000 1.206 256 R HN 1.207 nan 8.270 nan 0.000 0.474 257 G N 0.924 109.788 108.800 0.106 0.000 2.347 257 G HA2 0.023 3.983 3.960 -0.000 0.000 0.321 257 G HA3 0.023 3.983 3.960 -0.000 0.000 0.321 257 G C -1.873 173.148 174.900 0.202 0.000 1.412 257 G CA -1.014 44.169 45.100 0.138 0.000 0.990 257 G HN 0.406 nan 8.290 nan 0.000 0.637 258 N N -0.734 118.028 118.700 0.103 0.000 2.296 258 N HA 0.729 5.469 4.740 -0.000 0.000 0.294 258 N C -0.046 175.489 175.510 0.042 0.000 1.033 258 N CA 0.342 53.406 53.050 0.024 0.000 0.839 258 N CB 2.239 40.716 38.487 -0.017 0.000 1.395 258 N HN 1.058 nan 8.380 nan 0.000 0.479 259 G N -0.053 108.753 108.800 0.010 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 -0.905 174.009 174.900 0.023 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 0.883 116.578 115.700 -0.008 0.000 2.525 260 S HA 0.869 5.339 4.470 -0.000 0.000 0.290 260 S C -0.646 173.935 174.600 -0.032 0.000 1.152 260 S CA -0.798 57.365 58.200 -0.062 0.000 1.072 260 S CB 1.348 64.459 63.200 -0.149 0.000 1.027 260 S HN 1.321 nan 8.310 nan 0.000 0.500 261 Y N -0.923 119.251 120.300 -0.209 0.000 2.638 261 Y HA 0.815 5.365 4.550 -0.000 0.000 0.335 261 Y C -2.062 173.723 175.900 -0.192 0.000 1.155 261 Y CA -1.980 55.987 58.100 -0.222 0.000 1.046 261 Y CB 0.640 39.052 38.460 -0.081 0.000 1.303 261 Y HN 0.480 nan 8.280 nan 0.000 0.460 262 F N 2.369 122.366 119.950 0.079 0.000 2.422 262 F HA 0.540 5.067 4.527 -0.000 0.000 0.333 262 F C 0.906 176.769 175.800 0.106 0.000 1.095 262 F CA -1.108 56.887 58.000 -0.008 0.000 1.038 262 F CB 1.436 40.441 39.000 0.009 0.000 1.156 262 F HN 0.588 nan 8.300 nan 0.000 0.483 263 I N 0.770 121.471 120.570 0.218 0.000 2.296 263 I HA -0.073 4.097 4.170 -0.000 0.000 0.242 263 I C 1.102 177.295 176.117 0.127 0.000 1.087 263 I CA 0.644 62.054 61.300 0.184 0.000 1.393 263 I CB -0.104 37.946 38.000 0.084 0.000 1.093 263 I HN 0.480 nan 8.210 nan 0.000 0.421 264 K N 0.000 120.436 120.400 0.061 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 264 K CA 0.000 56.292 56.287 0.009 0.000 0.838 264 K CB 0.000 32.473 32.500 -0.044 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543