REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x54_1_F 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 0.000 174.697 174.700 -0.005 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 3 I N 2.322 122.877 120.570 -0.024 0.000 2.330 3 I HA 0.402 4.572 4.170 0.000 0.000 0.289 3 I C 0.282 176.355 176.117 -0.073 0.000 1.001 3 I CA -0.750 60.526 61.300 -0.040 0.000 1.193 3 I CB 1.546 39.508 38.000 -0.062 0.000 1.345 3 I HN 0.447 nan 8.210 nan 0.000 0.461 4 K N 6.013 126.370 120.400 -0.072 0.000 2.268 4 K HA 0.333 4.653 4.320 0.000 0.000 0.276 4 K C -0.687 175.650 176.600 -0.439 0.000 1.080 4 K CA -0.405 55.752 56.287 -0.217 0.000 0.910 4 K CB 0.624 33.069 32.500 -0.092 0.000 1.163 4 K HN 0.556 nan 8.250 nan 0.000 0.465 5 N N 1.997 120.380 118.700 -0.529 0.000 2.518 5 N HA 0.244 4.984 4.740 0.000 0.000 0.283 5 N C -0.140 174.977 175.510 -0.655 0.000 1.119 5 N CA -0.209 52.503 53.050 -0.563 0.000 0.983 5 N CB 0.675 38.497 38.487 -1.108 0.000 1.139 5 N HN 0.383 nan 8.380 nan 0.000 0.465 6 F N -0.934 119.122 119.950 0.177 0.000 2.347 6 F HA 0.140 4.667 4.527 0.000 0.000 0.266 6 F C 1.274 177.122 175.800 0.080 0.000 0.884 6 F CA -0.246 57.837 58.000 0.138 0.000 1.123 6 F CB 0.154 39.190 39.000 0.061 0.000 1.098 6 F HN 0.264 nan 8.300 nan 0.000 0.803 7 T N 2.671 117.253 114.554 0.046 0.000 4.320 7 T HA 0.248 4.598 4.350 0.000 0.000 0.221 7 T C -0.989 173.295 174.700 -0.692 0.000 0.896 7 T CA 0.583 62.518 62.100 -0.276 0.000 0.928 7 T CB -1.621 67.056 68.868 -0.319 0.000 1.369 7 T HN -0.096 nan 8.240 nan 0.000 0.836 8 F N 1.042 120.999 119.950 0.012 0.000 2.581 8 F HA 0.468 4.995 4.527 0.000 0.000 0.311 8 F C 0.009 175.940 175.800 0.218 0.000 1.113 8 F CA -2.424 55.595 58.000 0.032 0.000 0.935 8 F CB 1.305 40.103 39.000 -0.336 0.000 1.232 8 F HN 0.296 nan 8.300 nan 0.000 0.445 9 F N 0.154 120.267 119.950 0.272 0.000 2.459 9 F HA 0.631 5.158 4.527 0.000 0.000 0.346 9 F C -0.074 175.905 175.800 0.297 0.000 1.128 9 F CA -0.313 57.824 58.000 0.227 0.000 1.268 9 F CB 0.523 39.606 39.000 0.139 0.000 1.161 9 F HN 0.298 nan 8.300 nan 0.000 0.583 10 S N 4.728 120.487 115.700 0.098 0.000 2.498 10 S HA 0.291 4.761 4.470 0.000 0.000 0.324 10 S C -1.901 172.673 174.600 -0.042 0.000 1.071 10 S CA -0.859 57.292 58.200 -0.081 0.000 1.113 10 S CB 1.499 64.671 63.200 -0.045 0.000 0.976 10 S HN 0.560 nan 8.310 nan 0.000 0.462 11 P HA 0.006 nan 4.420 nan 0.000 0.217 11 P C 0.668 177.974 177.300 0.010 0.000 1.151 11 P CA 0.842 63.956 63.100 0.024 0.000 0.828 11 P CB 0.159 31.859 31.700 -0.002 0.000 0.788 12 N N -1.144 117.527 118.700 -0.050 0.000 2.322 12 N HA 0.048 4.788 4.740 0.000 0.000 0.194 12 N C -0.057 175.430 175.510 -0.037 0.000 1.126 12 N CA 0.291 53.315 53.050 -0.043 0.000 0.845 12 N CB -0.171 38.275 38.487 -0.068 0.000 0.976 12 N HN -0.092 nan 8.380 nan 0.000 0.475 13 S N -0.809 114.877 115.700 -0.024 0.000 3.521 13 S HA -0.154 4.317 4.470 0.000 0.000 0.328 13 S C 1.203 175.787 174.600 -0.027 0.000 1.165 13 S CA 1.440 59.638 58.200 -0.004 0.000 0.941 13 S CB -1.731 61.481 63.200 0.019 0.000 0.951 13 S HN 0.729 nan 8.310 nan 0.000 0.539 14 T N -3.942 110.564 114.554 -0.080 0.000 3.029 14 T HA 0.267 4.617 4.350 0.000 0.000 0.256 14 T C 1.091 175.680 174.700 -0.186 0.000 0.914 14 T CA 0.328 62.370 62.100 -0.097 0.000 0.880 14 T CB 0.084 68.900 68.868 -0.087 0.000 1.246 14 T HN 0.176 nan 8.240 nan 0.000 0.523 15 E N 1.797 121.801 120.200 -0.327 0.000 2.021 15 E HA -0.002 4.348 4.350 0.000 0.000 0.200 15 E C -0.384 175.700 176.600 -0.861 0.000 1.015 15 E CA 1.541 57.514 56.400 -0.713 0.000 0.824 15 E CB -0.255 28.851 29.700 -0.990 0.000 0.762 15 E HN 0.633 nan 8.360 nan 0.000 0.454 16 F N 0.631 120.546 119.950 -0.059 0.000 2.449 16 F HA 0.341 4.868 4.527 0.000 0.000 0.344 16 F C -2.263 173.570 175.800 0.054 0.000 1.180 16 F CA -2.750 55.223 58.000 -0.045 0.000 1.209 16 F CB 0.731 39.711 39.000 -0.034 0.000 1.440 16 F HN -0.157 nan 8.300 nan 0.000 0.526 17 P HA 0.249 nan 4.420 nan 0.000 0.285 17 P C -0.697 176.819 177.300 0.360 0.000 1.259 17 P CA -0.424 62.801 63.100 0.209 0.000 0.794 17 P CB 2.314 34.090 31.700 0.126 0.000 0.940 18 V N 3.486 123.586 119.914 0.309 0.000 2.357 18 V HA 0.705 4.825 4.120 0.000 0.000 0.284 18 V C 0.319 176.462 176.094 0.082 0.000 1.018 18 V CA -0.213 62.245 62.300 0.263 0.000 0.841 18 V CB 0.850 32.803 31.823 0.217 0.000 0.991 18 V HN 0.736 nan 8.190 nan 0.000 0.437 19 G N 3.911 112.717 108.800 0.010 0.000 2.535 19 G HA2 0.384 4.345 3.960 0.000 0.000 0.303 19 G HA3 0.384 4.345 3.960 0.000 0.000 0.303 19 G C 1.077 175.950 174.900 -0.045 0.000 1.237 19 G CA 0.184 45.283 45.100 -0.001 0.000 0.986 19 G HN 1.198 nan 8.290 nan 0.000 0.494 20 S N 0.226 115.926 115.700 0.001 0.000 2.370 20 S HA -0.222 4.249 4.470 0.000 0.000 0.226 20 S C 1.985 176.586 174.600 0.002 0.000 1.033 20 S CA 1.779 59.993 58.200 0.024 0.000 1.011 20 S CB -0.498 62.734 63.200 0.054 0.000 0.852 20 S HN 0.757 nan 8.310 nan 0.000 0.457 21 N N 2.814 121.503 118.700 -0.018 0.000 2.216 21 N HA -0.121 4.619 4.740 0.000 0.000 0.183 21 N C 1.193 176.638 175.510 -0.109 0.000 1.017 21 N CA 1.572 54.609 53.050 -0.022 0.000 0.861 21 N CB -1.123 37.365 38.487 0.000 0.000 0.986 21 N HN 0.643 nan 8.380 nan 0.000 0.428 22 N N 0.730 119.291 118.700 -0.231 0.000 2.142 22 N HA -0.096 4.644 4.740 0.000 0.000 0.186 22 N C 0.928 176.184 175.510 -0.423 0.000 1.023 22 N CA 1.318 54.084 53.050 -0.473 0.000 0.852 22 N CB -0.067 37.855 38.487 -0.941 0.000 0.998 22 N HN 0.178 nan 8.380 nan 0.000 0.424 23 D N -0.204 119.989 120.400 -0.345 0.000 2.162 23 D HA 0.011 4.651 4.640 0.000 0.000 0.203 23 D C 2.108 178.119 176.300 -0.480 0.000 0.967 23 D CA 0.669 54.383 54.000 -0.478 0.000 0.840 23 D CB -0.559 40.032 40.800 -0.348 0.000 0.972 23 D HN 0.294 nan 8.370 nan 0.000 0.482 24 G N 0.762 109.479 108.800 -0.139 0.000 2.440 24 G HA2 -0.286 3.675 3.960 0.000 0.000 0.218 24 G HA3 -0.286 3.675 3.960 0.000 0.000 0.218 24 G C 1.647 176.532 174.900 -0.024 0.000 1.154 24 G CA 0.705 45.826 45.100 0.035 0.000 0.767 24 G HN 0.259 nan 8.290 nan 0.000 0.552 25 K N -0.448 119.901 120.400 -0.085 0.000 2.097 25 K HA 0.037 4.357 4.320 0.000 0.000 0.205 25 K C 2.401 178.936 176.600 -0.109 0.000 1.050 25 K CA 0.942 57.185 56.287 -0.074 0.000 0.938 25 K CB -0.243 32.220 32.500 -0.062 0.000 0.718 25 K HN 0.313 nan 8.250 nan 0.000 0.442 26 L N 0.224 121.321 121.223 -0.209 0.000 2.017 26 L HA -0.203 4.137 4.340 0.000 0.000 0.208 26 L C 1.962 178.741 176.870 -0.151 0.000 1.073 26 L CA 1.760 56.459 54.840 -0.234 0.000 0.745 26 L CB -0.586 41.240 42.059 -0.389 0.000 0.894 26 L HN 0.088 nan 8.230 nan 0.000 0.432 27 Y N -0.467 119.800 120.300 -0.054 0.000 2.224 27 Y HA -0.195 4.355 4.550 0.000 0.000 0.289 27 Y C 2.577 178.440 175.900 -0.061 0.000 1.146 27 Y CA 1.618 59.687 58.100 -0.053 0.000 1.182 27 Y CB -0.887 37.546 38.460 -0.044 0.000 0.983 27 Y HN 0.208 nan 8.280 nan 0.000 0.524 28 M N -1.170 118.466 119.600 0.060 0.000 2.159 28 M HA -0.262 4.218 4.480 0.000 0.000 0.263 28 M C 2.054 178.338 176.300 -0.027 0.000 1.063 28 M CA 1.779 57.062 55.300 -0.029 0.000 1.110 28 M CB -0.367 32.159 32.600 -0.122 0.000 1.374 28 M HN 0.287 nan 8.290 nan 0.000 0.411 29 M N -0.432 119.155 119.600 -0.020 0.000 2.254 29 M HA -0.126 4.354 4.480 0.000 0.000 0.265 29 M C 1.957 178.256 176.300 -0.003 0.000 1.066 29 M CA 1.257 56.547 55.300 -0.016 0.000 1.123 29 M CB -0.254 32.334 32.600 -0.020 0.000 1.388 29 M HN 0.232 nan 8.290 nan 0.000 0.425 30 L N -1.043 120.189 121.223 0.014 0.000 2.027 30 L HA -0.175 4.165 4.340 0.000 0.000 0.206 30 L C 2.622 179.500 176.870 0.013 0.000 1.074 30 L CA 1.437 56.290 54.840 0.022 0.000 0.745 30 L CB -0.803 41.291 42.059 0.058 0.000 0.898 30 L HN 0.276 nan 8.230 nan 0.000 0.433 31 T N -1.197 113.364 114.554 0.013 0.000 3.054 31 T HA 0.123 4.473 4.350 0.000 0.000 0.259 31 T C 1.064 175.757 174.700 -0.011 0.000 1.092 31 T CA 0.763 62.862 62.100 -0.003 0.000 1.121 31 T CB -0.151 68.711 68.868 -0.010 0.000 0.912 31 T HN 0.591 nan 8.240 nan 0.000 0.489 32 G N 2.490 111.282 108.800 -0.013 0.000 2.341 32 G HA2 -0.185 3.775 3.960 0.000 0.000 0.278 32 G HA3 -0.185 3.775 3.960 0.000 0.000 0.278 32 G C -0.156 174.730 174.900 -0.025 0.000 1.111 32 G CA 0.366 45.456 45.100 -0.017 0.000 0.982 32 G HN 0.795 nan 8.290 nan 0.000 0.502 33 M N -1.027 118.548 119.600 -0.042 0.000 2.662 33 M HA 0.875 5.355 4.480 0.000 0.000 0.310 33 M C -0.184 176.058 176.300 -0.097 0.000 1.204 33 M CA -0.915 54.352 55.300 -0.055 0.000 0.891 33 M CB 1.852 34.417 32.600 -0.057 0.000 1.732 33 M HN 0.132 nan 8.290 nan 0.000 0.467 34 D N 0.250 120.600 120.400 -0.083 0.000 2.627 34 D HA 0.263 4.903 4.640 0.000 0.000 0.259 34 D C -0.106 176.105 176.300 -0.149 0.000 1.164 34 D CA -0.380 53.557 54.000 -0.105 0.000 1.087 34 D CB 0.157 40.968 40.800 0.017 0.000 1.217 34 D HN 0.692 nan 8.370 nan 0.000 0.630 35 Y N -1.046 119.279 120.300 0.041 0.000 2.529 35 Y HA 0.216 4.766 4.550 0.000 0.000 0.290 35 Y C 1.949 177.883 175.900 0.056 0.000 1.177 35 Y CA 0.157 58.287 58.100 0.049 0.000 1.305 35 Y CB 0.123 38.609 38.460 0.043 0.000 1.047 35 Y HN 0.085 nan 8.280 nan 0.000 0.522 36 R N -1.368 119.226 120.500 0.157 0.000 2.265 36 R HA 0.114 4.454 4.340 0.000 0.000 0.194 36 R C 0.759 177.114 176.300 0.092 0.000 0.931 36 R CA 0.457 56.629 56.100 0.120 0.000 1.032 36 R CB 0.384 30.741 30.300 0.096 0.000 0.980 36 R HN 0.011 nan 8.270 nan 0.000 0.497 37 T N 0.721 115.314 114.554 0.064 0.000 2.940 37 T HA 0.569 4.919 4.350 0.000 0.000 0.288 37 T C -0.815 173.903 174.700 0.031 0.000 1.045 37 T CA -0.799 61.328 62.100 0.044 0.000 1.018 37 T CB 1.162 70.043 68.868 0.023 0.000 1.151 37 T HN 0.077 nan 8.240 nan 0.000 0.529 38 I N -0.149 120.433 120.570 0.019 0.000 3.264 38 I HA 0.721 4.891 4.170 0.000 0.000 0.315 38 I C -1.355 174.734 176.117 -0.047 0.000 1.154 38 I CA -1.404 59.887 61.300 -0.015 0.000 0.962 38 I CB 1.933 39.925 38.000 -0.014 0.000 1.265 38 I HN 0.509 nan 8.210 nan 0.000 0.463 39 R N 2.740 123.186 120.500 -0.090 0.000 2.388 39 R HA 0.512 4.852 4.340 0.000 0.000 0.314 39 R C -0.744 175.460 176.300 -0.161 0.000 0.959 39 R CA -0.542 55.498 56.100 -0.100 0.000 0.851 39 R CB 1.551 31.802 30.300 -0.081 0.000 1.168 39 R HN 0.671 nan 8.270 nan 0.000 0.472 40 R N 2.456 122.861 120.500 -0.158 0.000 2.621 40 R HA 0.442 4.782 4.340 0.000 0.000 0.292 40 R C -1.282 174.876 176.300 -0.236 0.000 0.969 40 R CA -0.735 55.236 56.100 -0.215 0.000 0.887 40 R CB 1.822 32.023 30.300 -0.165 0.000 1.180 40 R HN 0.375 nan 8.270 nan 0.000 0.450 41 K N 2.284 122.475 120.400 -0.350 0.000 2.565 41 K HA 0.293 4.613 4.320 0.000 0.000 0.249 41 K C -1.901 174.280 176.600 -0.698 0.000 0.958 41 K CA -0.443 55.507 56.287 -0.562 0.000 0.806 41 K CB 1.489 33.497 32.500 -0.819 0.000 1.194 41 K HN 0.507 nan 8.250 nan 0.000 0.434 42 D N 4.072 124.177 120.400 -0.492 0.000 2.396 42 D HA 0.195 4.835 4.640 0.000 0.000 0.225 42 D C 0.006 176.111 176.300 -0.326 0.000 1.121 42 D CA -0.194 53.622 54.000 -0.307 0.000 0.853 42 D CB 0.405 41.151 40.800 -0.091 0.000 1.043 42 D HN 0.561 nan 8.370 nan 0.000 0.500 43 W N 1.980 123.293 121.300 0.021 0.000 2.518 43 W HA -0.012 4.649 4.660 0.000 0.000 0.273 43 W C 0.620 177.150 176.519 0.019 0.000 1.247 43 W CA -0.091 57.263 57.345 0.016 0.000 1.288 43 W CB 0.150 29.618 29.460 0.014 0.000 1.107 43 W HN 0.247 nan 8.180 nan 0.000 0.586 44 S N -1.059 114.758 115.700 0.196 0.000 2.619 44 S HA 0.488 4.958 4.470 0.000 0.000 0.280 44 S C -0.448 174.200 174.600 0.079 0.000 1.150 44 S CA -0.977 57.297 58.200 0.122 0.000 0.978 44 S CB 1.506 64.781 63.200 0.125 0.000 1.041 44 S HN -0.096 nan 8.310 nan 0.000 0.485 45 S N 4.113 119.839 115.700 0.044 0.000 2.563 45 S HA 0.228 4.698 4.470 0.000 0.000 0.294 45 S C -2.250 172.355 174.600 0.008 0.000 1.279 45 S CA -0.181 58.031 58.200 0.020 0.000 1.069 45 S CB -0.422 62.780 63.200 0.004 0.000 0.828 45 S HN 0.644 nan 8.310 nan 0.000 0.497 46 P HA 0.249 nan 4.420 nan 0.000 0.276 46 P C -0.645 176.582 177.300 -0.122 0.000 1.230 46 P CA -0.362 62.674 63.100 -0.106 0.000 0.776 46 P CB 0.353 31.872 31.700 -0.303 0.000 0.888 47 L N 3.609 124.770 121.223 -0.103 0.000 2.397 47 L HA 0.280 4.620 4.340 0.000 0.000 0.271 47 L C 0.753 177.559 176.870 -0.107 0.000 1.148 47 L CA -0.090 54.703 54.840 -0.079 0.000 0.825 47 L CB 0.250 42.283 42.059 -0.044 0.000 1.117 47 L HN 0.315 nan 8.230 nan 0.000 0.456 48 N N 1.358 120.009 118.700 -0.081 0.000 2.479 48 N HA 0.291 5.031 4.740 0.000 0.000 0.261 48 N C -1.050 174.429 175.510 -0.052 0.000 0.979 48 N CA -0.364 52.639 53.050 -0.079 0.000 0.930 48 N CB 1.939 40.380 38.487 -0.078 0.000 1.172 48 N HN 0.480 nan 8.380 nan 0.000 0.499 49 T N 1.229 115.756 114.554 -0.045 0.000 2.963 49 T HA 0.567 4.917 4.350 0.000 0.000 0.343 49 T C 0.858 175.542 174.700 -0.026 0.000 1.146 49 T CA -0.134 61.949 62.100 -0.029 0.000 1.016 49 T CB 1.017 69.871 68.868 -0.022 0.000 1.046 49 T HN 0.702 nan 8.240 nan 0.000 0.496 50 A N 3.451 126.256 122.820 -0.024 0.000 5.308 50 A HA -0.213 4.107 4.320 0.000 0.000 0.321 50 A C 0.694 178.264 177.584 -0.023 0.000 1.849 50 A CA 0.937 52.962 52.037 -0.020 0.000 0.713 50 A CB -1.487 17.504 19.000 -0.014 0.000 1.360 50 A HN 0.722 nan 8.150 nan 0.000 0.384 51 L N 1.443 122.655 121.223 -0.017 0.000 2.998 51 L HA 0.303 4.644 4.340 0.000 0.000 0.234 51 L C -0.031 176.830 176.870 -0.014 0.000 1.350 51 L CA -0.091 54.739 54.840 -0.016 0.000 1.202 51 L CB -0.740 41.313 42.059 -0.010 0.000 1.583 51 L HN 0.470 nan 8.230 nan 0.000 0.456 52 N N -0.155 118.532 118.700 -0.023 0.000 2.331 52 N HA 0.352 5.092 4.740 0.000 0.000 0.280 52 N C -1.545 173.934 175.510 -0.052 0.000 1.155 52 N CA -0.330 52.706 53.050 -0.022 0.000 0.822 52 N CB 3.526 42.007 38.487 -0.011 0.000 1.619 52 N HN -0.205 nan 8.380 nan 0.000 0.476 53 V N 1.831 121.706 119.914 -0.066 0.000 2.409 53 V HA 0.285 4.405 4.120 0.000 0.000 0.290 53 V C -0.713 175.269 176.094 -0.187 0.000 1.017 53 V CA -0.433 61.766 62.300 -0.167 0.000 0.841 53 V CB 1.387 33.066 31.823 -0.240 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.426 54 Q N 5.557 125.253 119.800 -0.173 0.000 2.331 54 Q HA 0.362 4.702 4.340 0.000 0.000 0.257 54 Q C -1.603 174.317 176.000 -0.132 0.000 0.957 54 Q CA -0.634 55.122 55.803 -0.079 0.000 0.923 54 Q CB 1.021 29.747 28.738 -0.019 0.000 1.212 54 Q HN 0.806 nan 8.270 nan 0.000 0.443 55 Y N 3.233 123.571 120.300 0.064 0.000 2.600 55 Y HA 0.003 4.553 4.550 0.000 0.000 0.351 55 Y C 1.822 177.761 175.900 0.064 0.000 1.042 55 Y CA 0.063 58.206 58.100 0.072 0.000 1.333 55 Y CB 0.673 39.193 38.460 0.100 0.000 1.172 55 Y HN 0.746 nan 8.280 nan 0.000 0.517 56 T N -1.054 113.589 114.554 0.148 0.000 2.607 56 T HA -0.231 4.119 4.350 0.000 0.000 0.267 56 T C 0.661 175.448 174.700 0.145 0.000 1.049 56 T CA 1.689 63.859 62.100 0.117 0.000 1.162 56 T CB -0.136 68.781 68.868 0.080 0.000 0.863 56 T HN 0.432 nan 8.240 nan 0.000 0.424 57 N N 0.863 119.674 118.700 0.184 0.000 2.793 57 N HA 0.278 5.018 4.740 0.000 0.000 0.251 57 N C -2.104 173.574 175.510 0.281 0.000 1.308 57 N CA -0.319 52.871 53.050 0.233 0.000 0.781 57 N CB 1.400 40.034 38.487 0.245 0.000 1.439 57 N HN 0.279 nan 8.380 nan 0.000 0.562 58 T N 1.123 115.791 114.554 0.189 0.000 2.881 58 T HA 0.442 4.792 4.350 0.000 0.000 0.291 58 T C -0.593 174.074 174.700 -0.056 0.000 0.990 58 T CA -0.440 61.682 62.100 0.036 0.000 0.976 58 T CB 1.038 69.920 68.868 0.024 0.000 0.970 58 T HN 0.222 nan 8.240 nan 0.000 0.438 59 S N 3.205 118.874 115.700 -0.052 0.000 2.480 59 S HA 0.663 5.133 4.470 0.000 0.000 0.286 59 S C -0.179 174.171 174.600 -0.418 0.000 1.180 59 S CA -0.670 57.431 58.200 -0.164 0.000 1.075 59 S CB 0.341 63.735 63.200 0.324 0.000 0.996 59 S HN 0.539 nan 8.310 nan 0.000 0.487 60 I N 2.976 123.051 120.570 -0.825 0.000 2.582 60 I HA 0.454 4.624 4.170 0.000 0.000 0.292 60 I C -0.982 174.562 176.117 -0.955 0.000 1.066 60 I CA -0.599 60.144 61.300 -0.929 0.000 1.053 60 I CB 1.879 39.179 38.000 -1.167 0.000 1.241 60 I HN 0.480 nan 8.210 nan 0.000 0.421 61 I N 5.487 125.789 120.570 -0.447 0.000 2.388 61 I HA 0.516 4.687 4.170 0.000 0.000 0.281 61 I C 0.039 176.084 176.117 -0.120 0.000 1.046 61 I CA -0.305 60.871 61.300 -0.206 0.000 1.187 61 I CB 1.232 39.196 38.000 -0.060 0.000 1.351 61 I HN 0.582 nan 8.210 nan 0.000 0.472 62 A N 4.291 127.106 122.820 -0.009 0.000 2.273 62 A HA 0.673 4.993 4.320 0.000 0.000 0.315 62 A C 0.953 178.627 177.584 0.149 0.000 1.256 62 A CA -0.069 52.037 52.037 0.114 0.000 0.851 62 A CB 0.750 19.904 19.000 0.257 0.000 1.172 62 A HN 1.061 nan 8.150 nan 0.000 0.508 63 G N 1.421 110.265 108.800 0.074 0.000 2.249 63 G HA2 0.141 4.101 3.960 0.000 0.000 0.273 63 G HA3 0.141 4.101 3.960 0.000 0.000 0.273 63 G C 1.528 176.435 174.900 0.011 0.000 1.036 63 G CA 1.123 46.233 45.100 0.017 0.000 0.824 63 G HN 2.770 nan 8.290 nan 0.000 0.504 64 G N -1.762 107.048 108.800 0.017 0.000 2.162 64 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 64 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 64 G C 0.429 175.444 174.900 0.192 0.000 0.976 64 G CA 0.818 45.979 45.100 0.102 0.000 0.655 64 G HN 1.074 nan 8.290 nan 0.000 0.533 65 R N -0.272 120.335 120.500 0.178 0.000 2.229 65 R HA 0.468 4.808 4.340 0.000 0.000 0.332 65 R C -0.564 175.876 176.300 0.233 0.000 0.989 65 R CA -0.965 55.272 56.100 0.228 0.000 0.842 65 R CB 0.890 31.328 30.300 0.231 0.000 1.119 65 R HN 0.304 nan 8.270 nan 0.000 0.456 66 Y N 4.596 124.929 120.300 0.055 0.000 2.304 66 Y HA 0.432 4.982 4.550 0.000 0.000 0.328 66 Y C -0.722 175.231 175.900 0.088 0.000 1.123 66 Y CA -0.677 57.383 58.100 -0.068 0.000 1.218 66 Y CB 0.617 38.997 38.460 -0.134 0.000 1.207 66 Y HN 0.543 nan 8.280 nan 0.000 0.495 67 F N 1.875 121.391 119.950 -0.724 0.000 2.665 67 F HA 0.572 5.099 4.527 0.000 0.000 0.308 67 F C -1.639 173.770 175.800 -0.651 0.000 1.112 67 F CA -1.251 56.419 58.000 -0.549 0.000 0.972 67 F CB 1.187 40.029 39.000 -0.264 0.000 1.295 67 F HN 0.386 nan 8.300 nan 0.000 0.440 68 E N 3.043 123.104 120.200 -0.231 0.000 2.179 68 E HA 0.567 4.917 4.350 0.000 0.000 0.275 68 E C -1.290 175.318 176.600 0.014 0.000 0.945 68 E CA -0.966 55.348 56.400 -0.144 0.000 0.792 68 E CB 2.582 32.249 29.700 -0.055 0.000 1.125 68 E HN 0.631 nan 8.360 nan 0.000 0.397 69 L N 4.536 125.771 121.223 0.020 0.000 2.264 69 L HA 0.358 4.698 4.340 0.000 0.000 0.287 69 L C -0.708 176.223 176.870 0.103 0.000 1.039 69 L CA -0.413 54.468 54.840 0.068 0.000 0.829 69 L CB 0.273 42.354 42.059 0.036 0.000 1.211 69 L HN 0.365 nan 8.230 nan 0.000 0.427 70 L N 4.527 125.805 121.223 0.090 0.000 2.313 70 L HA 0.354 4.695 4.340 0.000 0.000 0.273 70 L C -0.010 176.913 176.870 0.087 0.000 1.028 70 L CA -0.469 54.424 54.840 0.088 0.000 0.871 70 L CB 0.588 42.684 42.059 0.062 0.000 1.242 70 L HN 0.629 nan 8.230 nan 0.000 0.434 71 N N 1.070 119.833 118.700 0.104 0.000 2.740 71 N HA -0.224 4.516 4.740 0.000 0.000 0.248 71 N C -0.309 175.260 175.510 0.098 0.000 1.062 71 N CA 0.558 53.662 53.050 0.091 0.000 0.704 71 N CB -0.805 37.719 38.487 0.061 0.000 0.968 71 N HN 0.571 nan 8.380 nan 0.000 0.547 72 E N 0.559 120.845 120.200 0.144 0.000 2.089 72 E HA 0.288 4.638 4.350 0.000 0.000 0.284 72 E C -0.679 176.035 176.600 0.190 0.000 1.023 72 E CA -0.344 56.148 56.400 0.152 0.000 0.819 72 E CB 0.611 30.405 29.700 0.156 0.000 1.076 72 E HN 0.194 nan 8.360 nan 0.000 0.396 73 T N 3.405 118.033 114.554 0.123 0.000 2.817 73 T HA 0.408 4.758 4.350 0.000 0.000 0.293 73 T C -0.371 174.399 174.700 0.116 0.000 0.964 73 T CA -0.663 61.495 62.100 0.096 0.000 1.085 73 T CB 1.040 69.938 68.868 0.050 0.000 0.921 73 T HN 0.219 nan 8.240 nan 0.000 0.502 74 V N 2.586 122.573 119.914 0.121 0.000 2.384 74 V HA 0.617 4.737 4.120 0.000 0.000 0.287 74 V C 0.495 176.628 176.094 0.066 0.000 1.020 74 V CA -1.234 61.141 62.300 0.125 0.000 0.850 74 V CB 1.231 33.182 31.823 0.213 0.000 0.987 74 V HN 1.132 nan 8.190 nan 0.000 0.436 75 A N 6.372 129.225 122.820 0.055 0.000 2.440 75 A HA 0.682 5.002 4.320 0.000 0.000 0.251 75 A C -0.435 177.168 177.584 0.030 0.000 1.089 75 A CA 0.037 52.094 52.037 0.034 0.000 0.779 75 A CB 0.051 19.070 19.000 0.032 0.000 1.022 75 A HN 0.798 nan 8.150 nan 0.000 0.492 76 L N 1.681 122.913 121.223 0.015 0.000 2.333 76 L HA 0.495 4.836 4.340 0.000 0.000 0.269 76 L C 0.453 177.328 176.870 0.008 0.000 1.010 76 L CA -0.730 54.115 54.840 0.008 0.000 0.818 76 L CB 1.798 43.851 42.059 -0.010 0.000 1.306 76 L HN 0.758 nan 8.230 nan 0.000 0.430 77 K N 0.638 121.044 120.400 0.010 0.000 2.205 77 K HA 0.387 4.707 4.320 0.000 0.000 0.279 77 K C 0.055 176.656 176.600 0.003 0.000 1.027 77 K CA -0.445 55.849 56.287 0.011 0.000 0.932 77 K CB 1.249 33.761 32.500 0.021 0.000 1.032 77 K HN 0.780 nan 8.250 nan 0.000 0.466 78 G N 2.905 111.707 108.800 0.003 0.000 2.343 78 G HA2 0.036 3.996 3.960 0.000 0.000 0.254 78 G HA3 0.036 3.996 3.960 0.000 0.000 0.254 78 G C -0.262 174.637 174.900 -0.001 0.000 1.277 78 G CA 0.078 45.177 45.100 -0.001 0.000 0.909 78 G HN 1.033 nan 8.290 nan 0.000 0.502 79 D N -0.589 119.808 120.400 -0.006 0.000 2.697 79 D HA -0.173 4.467 4.640 0.000 0.000 0.238 79 D C 0.160 176.458 176.300 -0.003 0.000 1.152 79 D CA 1.549 55.545 54.000 -0.006 0.000 0.666 79 D CB -0.917 39.881 40.800 -0.004 0.000 1.037 79 D HN 0.574 nan 8.370 nan 0.000 0.423 80 S N -0.813 114.884 115.700 -0.006 0.000 2.596 80 S HA 0.609 5.080 4.470 0.000 0.000 0.270 80 S C -0.986 173.602 174.600 -0.020 0.000 1.155 80 S CA -0.693 57.507 58.200 0.001 0.000 0.827 80 S CB 1.777 64.987 63.200 0.017 0.000 1.130 80 S HN 0.164 nan 8.310 nan 0.000 0.467 81 V N 4.788 124.692 119.914 -0.017 0.000 2.299 81 V HA 0.361 4.481 4.120 0.000 0.000 0.255 81 V C 0.230 176.257 176.094 -0.112 0.000 1.100 81 V CA -0.765 61.480 62.300 -0.092 0.000 0.938 81 V CB -0.104 31.664 31.823 -0.092 0.000 1.139 81 V HN 0.700 nan 8.190 nan 0.000 0.490 82 N N 3.289 121.910 118.700 -0.131 0.000 2.525 82 N HA 0.302 5.042 4.740 0.000 0.000 0.271 82 N C -1.027 174.344 175.510 -0.232 0.000 1.194 82 N CA -0.018 52.991 53.050 -0.068 0.000 0.964 82 N CB 1.316 39.780 38.487 -0.039 0.000 1.126 82 N HN 0.510 nan 8.380 nan 0.000 0.452 83 Y N 1.562 121.845 120.300 -0.028 0.000 2.338 83 Y HA 0.328 4.878 4.550 0.000 0.000 0.328 83 Y C 0.172 175.958 175.900 -0.189 0.000 0.965 83 Y CA -0.915 57.114 58.100 -0.119 0.000 1.208 83 Y CB 0.970 39.417 38.460 -0.020 0.000 1.132 83 Y HN 0.239 nan 8.280 nan 0.000 0.469 84 I N 4.354 124.762 120.570 -0.270 0.000 2.379 84 I HA 0.144 4.314 4.170 0.000 0.000 0.290 84 I C -0.097 175.695 176.117 -0.542 0.000 1.063 84 I CA -0.352 60.733 61.300 -0.358 0.000 1.351 84 I CB -0.440 37.272 38.000 -0.480 0.000 1.410 84 I HN 0.616 nan 8.210 nan 0.000 0.505 85 H N 3.660 122.716 119.070 -0.022 0.000 2.529 85 H HA 0.678 5.234 4.556 0.000 0.000 0.348 85 H C -0.020 175.488 175.328 0.300 0.000 1.152 85 H CA -0.607 55.527 56.048 0.142 0.000 1.202 85 H CB 1.811 31.632 29.762 0.098 0.000 1.562 85 H HN 0.740 nan 8.280 nan 0.000 0.515 86 A N 2.945 126.055 122.820 0.482 0.000 2.249 86 A HA 0.323 4.643 4.320 0.000 0.000 0.314 86 A C -0.601 177.081 177.584 0.164 0.000 1.290 86 A CA -0.896 51.321 52.037 0.300 0.000 0.893 86 A CB -0.041 19.145 19.000 0.308 0.000 1.165 86 A HN 0.729 nan 8.150 nan 0.000 0.530 87 N N 2.829 121.563 118.700 0.057 0.000 2.469 87 N HA 0.394 5.134 4.740 0.000 0.000 0.253 87 N C -1.071 174.408 175.510 -0.051 0.000 0.970 87 N CA -0.022 53.039 53.050 0.019 0.000 0.940 87 N CB 1.549 40.046 38.487 0.016 0.000 1.128 87 N HN 0.557 nan 8.380 nan 0.000 0.503 88 I N 1.157 121.711 120.570 -0.025 0.000 2.330 88 I HA 0.149 4.319 4.170 0.000 0.000 0.286 88 I C -0.222 175.883 176.117 -0.020 0.000 1.025 88 I CA -0.562 60.712 61.300 -0.043 0.000 1.197 88 I CB 0.971 38.968 38.000 -0.006 0.000 1.358 88 I HN 0.230 nan 8.210 nan 0.000 0.467 89 D N 6.490 126.870 120.400 -0.032 0.000 2.461 89 D HA 0.323 4.964 4.640 0.000 0.000 0.240 89 D C 0.762 177.052 176.300 -0.018 0.000 1.094 89 D CA -0.393 53.594 54.000 -0.021 0.000 0.868 89 D CB 1.280 42.066 40.800 -0.022 0.000 1.062 89 D HN 0.399 nan 8.370 nan 0.000 0.530 90 L N 2.204 123.423 121.223 -0.007 0.000 2.265 90 L HA -0.097 4.243 4.340 0.000 0.000 0.215 90 L C 2.426 179.296 176.870 -0.001 0.000 1.117 90 L CA 1.435 56.276 54.840 0.001 0.000 0.782 90 L CB -0.641 41.424 42.059 0.011 0.000 0.914 90 L HN 0.510 nan 8.230 nan 0.000 0.441 91 T N -3.380 111.172 114.554 -0.005 0.000 2.867 91 T HA -0.154 4.196 4.350 0.000 0.000 0.268 91 T C 1.146 175.843 174.700 -0.005 0.000 1.057 91 T CA 0.512 62.609 62.100 -0.004 0.000 1.136 91 T CB -0.217 68.647 68.868 -0.006 0.000 0.874 91 T HN 0.205 nan 8.240 nan 0.000 0.466 92 Q N 3.034 122.829 119.800 -0.010 0.000 2.664 92 Q HA 0.181 4.521 4.340 0.000 0.000 0.223 92 Q C 1.472 177.466 176.000 -0.010 0.000 1.298 92 Q CA 0.376 56.172 55.803 -0.012 0.000 0.965 92 Q CB 0.218 28.944 28.738 -0.019 0.000 1.510 92 Q HN 0.770 nan 8.270 nan 0.000 0.567 93 T N -2.018 112.534 114.554 -0.003 0.000 2.833 93 T HA -0.161 4.189 4.350 0.000 0.000 0.269 93 T C 1.664 176.364 174.700 0.000 0.000 1.054 93 T CA 1.181 63.282 62.100 0.001 0.000 1.135 93 T CB 0.135 69.006 68.868 0.006 0.000 0.869 93 T HN 0.423 nan 8.240 nan 0.000 0.466 94 A N 2.271 125.089 122.820 -0.003 0.000 1.874 94 A HA 0.164 4.484 4.320 0.000 0.000 0.214 94 A C 1.407 178.985 177.584 -0.011 0.000 1.189 94 A CA 0.519 52.554 52.037 -0.004 0.000 0.615 94 A CB -0.033 18.966 19.000 -0.003 0.000 0.830 94 A HN 0.565 nan 8.150 nan 0.000 0.443 95 N N -0.122 118.566 118.700 -0.020 0.000 2.762 95 N HA 0.197 4.937 4.740 0.000 0.000 0.252 95 N C -2.444 173.035 175.510 -0.052 0.000 1.269 95 N CA -0.962 52.067 53.050 -0.036 0.000 0.799 95 N CB 1.689 40.157 38.487 -0.032 0.000 1.173 95 N HN 0.226 nan 8.380 nan 0.000 0.516 96 P HA -0.033 nan 4.420 nan 0.000 0.217 96 P C 0.560 177.784 177.300 -0.127 0.000 1.151 96 P CA 0.714 63.771 63.100 -0.072 0.000 0.828 96 P CB 0.626 32.295 31.700 -0.051 0.000 0.788 97 V N 1.599 121.386 119.914 -0.211 0.000 2.432 97 V HA 0.350 4.470 4.120 0.000 0.000 0.275 97 V C 0.526 176.478 176.094 -0.238 0.000 1.043 97 V CA -0.218 61.869 62.300 -0.354 0.000 0.925 97 V CB 0.953 32.293 31.823 -0.805 0.000 0.985 97 V HN 0.246 nan 8.190 nan 0.000 0.466 98 S N 5.338 120.934 115.700 -0.173 0.000 2.549 98 S HA 0.833 5.303 4.470 0.000 0.000 0.280 98 S C -1.102 173.483 174.600 -0.025 0.000 1.109 98 S CA -0.897 57.256 58.200 -0.078 0.000 0.905 98 S CB 1.717 64.892 63.200 -0.041 0.000 1.081 98 S HN 0.426 nan 8.310 nan 0.000 0.477 99 L N 2.178 123.420 121.223 0.032 0.000 2.334 99 L HA 0.838 5.179 4.340 0.000 0.000 0.272 99 L C -0.170 176.767 176.870 0.111 0.000 1.020 99 L CA -0.575 54.333 54.840 0.112 0.000 0.812 99 L CB 2.138 44.292 42.059 0.159 0.000 1.264 99 L HN 1.030 nan 8.230 nan 0.000 0.439 100 S N 0.695 116.483 115.700 0.147 0.000 2.543 100 S HA 0.766 5.236 4.470 0.000 0.000 0.271 100 S C -0.914 173.781 174.600 0.159 0.000 1.148 100 S CA -0.817 57.458 58.200 0.126 0.000 0.914 100 S CB 1.863 65.119 63.200 0.094 0.000 1.096 100 S HN 0.721 nan 8.310 nan 0.000 0.471 101 A N 2.436 125.329 122.820 0.123 0.000 2.253 101 A HA 0.691 5.011 4.320 0.000 0.000 0.316 101 A C -0.016 177.652 177.584 0.141 0.000 1.327 101 A CA -0.527 51.582 52.037 0.121 0.000 0.917 101 A CB 0.063 19.106 19.000 0.072 0.000 1.162 101 A HN 0.835 nan 8.150 nan 0.000 0.535 102 E N 0.887 121.224 120.200 0.228 0.000 2.235 102 E HA 0.380 4.730 4.350 0.000 0.000 0.265 102 E C 1.111 177.850 176.600 0.232 0.000 0.940 102 E CA -0.072 56.439 56.400 0.186 0.000 0.819 102 E CB 1.380 31.150 29.700 0.117 0.000 1.206 102 E HN 0.720 nan 8.360 nan 0.000 0.409 103 T N -1.077 113.563 114.554 0.144 0.000 2.708 103 T HA -0.041 4.310 4.350 0.000 0.000 0.266 103 T C 0.813 175.625 174.700 0.188 0.000 1.037 103 T CA 0.801 62.990 62.100 0.149 0.000 1.146 103 T CB 0.032 68.941 68.868 0.069 0.000 0.865 103 T HN 0.411 nan 8.240 nan 0.000 0.435 104 A N 0.788 123.603 122.820 -0.008 0.000 2.435 104 A HA 0.626 4.946 4.320 0.000 0.000 0.296 104 A C -0.452 176.798 177.584 -0.555 0.000 1.147 104 A CA -0.892 50.931 52.037 -0.358 0.000 0.775 104 A CB 0.897 19.777 19.000 -0.200 0.000 1.340 104 A HN 0.235 nan 8.150 nan 0.000 0.427 105 N N 1.733 119.911 118.700 -0.870 0.000 2.400 105 N HA 0.017 4.757 4.740 0.000 0.000 0.267 105 N C -0.835 174.631 175.510 -0.073 0.000 1.208 105 N CA 0.121 52.946 53.050 -0.374 0.000 0.951 105 N CB -0.060 38.221 38.487 -0.343 0.000 1.227 105 N HN 0.492 nan 8.380 nan 0.000 0.488 106 N N 1.867 120.576 118.700 0.016 0.000 2.714 106 N HA 0.039 4.779 4.740 0.000 0.000 0.298 106 N C -0.720 174.750 175.510 -0.066 0.000 1.298 106 N CA -0.106 52.856 53.050 -0.146 0.000 1.007 106 N CB 0.355 38.657 38.487 -0.308 0.000 1.318 106 N HN 0.234 nan 8.380 nan 0.000 0.516 107 S N 1.576 117.334 115.700 0.097 0.000 2.430 107 S HA 0.021 4.491 4.470 0.000 0.000 0.282 107 S C 1.468 176.103 174.600 0.059 0.000 1.186 107 S CA -0.596 57.680 58.200 0.126 0.000 1.060 107 S CB 0.392 63.679 63.200 0.144 0.000 0.966 107 S HN 0.532 nan 8.310 nan 0.000 0.501 108 N N 2.989 121.715 118.700 0.045 0.000 2.368 108 N HA 0.085 4.826 4.740 0.000 0.000 0.176 108 N C 1.120 176.649 175.510 0.031 0.000 1.021 108 N CA 0.739 53.800 53.050 0.019 0.000 0.888 108 N CB -0.642 37.840 38.487 -0.007 0.000 0.995 108 N HN 0.729 nan 8.380 nan 0.000 0.437 109 G N -0.256 108.585 108.800 0.068 0.000 2.246 109 G HA2 -0.237 3.723 3.960 0.000 0.000 0.273 109 G HA3 -0.237 3.723 3.960 0.000 0.000 0.273 109 G C -0.381 174.506 174.900 -0.021 0.000 1.055 109 G CA 0.282 45.443 45.100 0.101 0.000 0.851 109 G HN 0.357 nan 8.290 nan 0.000 0.500 110 V N 0.902 120.763 119.914 -0.089 0.000 2.521 110 V HA 0.161 4.281 4.120 0.000 0.000 0.286 110 V C 0.875 176.645 176.094 -0.540 0.000 1.034 110 V CA -0.188 61.986 62.300 -0.209 0.000 1.045 110 V CB 1.488 33.242 31.823 -0.116 0.000 0.974 110 V HN 0.428 nan 8.190 nan 0.000 0.480 111 D N 4.825 124.833 120.400 -0.654 0.000 2.367 111 D HA 0.093 4.733 4.640 0.000 0.000 0.255 111 D C 1.049 177.079 176.300 -0.450 0.000 1.300 111 D CA -0.072 53.344 54.000 -0.973 0.000 0.959 111 D CB 0.715 41.223 40.800 -0.486 0.000 1.064 111 D HN 0.588 nan 8.370 nan 0.000 0.509 112 I N 0.987 121.355 120.570 -0.336 0.000 2.703 112 I HA -0.009 4.161 4.170 0.000 0.000 0.259 112 I C 1.460 177.592 176.117 0.026 0.000 1.151 112 I CA 0.019 61.281 61.300 -0.063 0.000 1.470 112 I CB -0.091 37.922 38.000 0.021 0.000 1.112 112 I HN 0.036 nan 8.210 nan 0.000 0.437 113 N N 1.892 120.661 118.700 0.115 0.000 2.331 113 N HA -0.082 4.658 4.740 0.000 0.000 0.180 113 N C 1.203 176.751 175.510 0.063 0.000 1.019 113 N CA 1.136 54.256 53.050 0.116 0.000 0.881 113 N CB -0.253 38.342 38.487 0.180 0.000 0.972 113 N HN 0.596 nan 8.380 nan 0.000 0.435 114 N N -0.198 118.528 118.700 0.042 0.000 2.591 114 N HA 0.053 4.793 4.740 0.000 0.000 0.200 114 N C 1.098 176.608 175.510 0.000 0.000 1.040 114 N CA 0.428 53.493 53.050 0.025 0.000 0.911 114 N CB 0.426 38.932 38.487 0.032 0.000 1.259 114 N HN 0.058 nan 8.380 nan 0.000 0.438 115 G N 0.483 109.264 108.800 -0.031 0.000 2.820 115 G HA2 0.454 4.414 3.960 0.000 0.000 0.291 115 G HA3 0.454 4.414 3.960 0.000 0.000 0.291 115 G C -0.277 174.599 174.900 -0.041 0.000 1.323 115 G CA -0.263 44.816 45.100 -0.036 0.000 1.055 115 G HN 0.205 nan 8.290 nan 0.000 0.520 116 S N -1.800 113.878 115.700 -0.035 0.000 2.669 116 S HA 0.839 5.309 4.470 0.000 0.000 0.270 116 S C 0.439 175.012 174.600 -0.045 0.000 1.225 116 S CA 0.319 58.501 58.200 -0.031 0.000 0.991 116 S CB 1.224 64.412 63.200 -0.021 0.000 0.987 116 S HN 2.468 nan 8.310 nan 0.000 0.552 117 G N -1.046 107.733 108.800 -0.036 0.000 2.371 117 G HA2 0.222 4.182 3.960 0.000 0.000 0.663 117 G HA3 0.222 4.182 3.960 0.000 0.000 0.663 117 G C -1.450 173.431 174.900 -0.032 0.000 1.311 117 G CA -0.495 44.582 45.100 -0.039 0.000 0.985 117 G HN 1.420 nan 8.290 nan 0.000 0.566 118 V N 0.523 120.419 119.914 -0.029 0.000 2.370 118 V HA 0.622 4.743 4.120 0.000 0.000 0.283 118 V C 0.261 176.349 176.094 -0.011 0.000 1.023 118 V CA -0.698 61.592 62.300 -0.018 0.000 0.857 118 V CB 1.332 33.144 31.823 -0.018 0.000 0.985 118 V HN 0.982 nan 8.190 nan 0.000 0.443 119 L N 6.289 127.520 121.223 0.012 0.000 2.260 119 L HA 0.479 4.819 4.340 0.000 0.000 0.289 119 L C -0.043 176.871 176.870 0.074 0.000 1.057 119 L CA 0.281 55.150 54.840 0.048 0.000 0.811 119 L CB 0.415 42.535 42.059 0.101 0.000 1.184 119 L HN 0.575 nan 8.230 nan 0.000 0.429 120 K N 4.602 125.049 120.400 0.078 0.000 2.274 120 K HA 0.711 5.031 4.320 0.000 0.000 0.262 120 K C -1.591 175.129 176.600 0.199 0.000 0.961 120 K CA -0.731 55.622 56.287 0.110 0.000 0.833 120 K CB 2.489 34.993 32.500 0.005 0.000 1.102 120 K HN 0.431 nan 8.250 nan 0.000 0.436 121 V N 3.595 123.695 119.914 0.311 0.000 2.697 121 V HA 0.172 4.292 4.120 0.000 0.000 0.300 121 V C -1.097 175.187 176.094 0.317 0.000 1.115 121 V CA -0.831 61.654 62.300 0.308 0.000 0.912 121 V CB 1.452 33.410 31.823 0.225 0.000 1.024 121 V HN 1.045 nan 8.190 nan 0.000 0.431 122 C N 6.953 126.336 119.300 0.139 0.000 2.593 122 C HA 0.569 5.029 4.460 0.000 0.000 0.409 122 C C 1.176 176.192 174.990 0.043 0.000 1.304 122 C CA 0.386 59.278 59.018 -0.211 0.000 2.007 122 C CB -0.384 27.153 27.740 -0.339 0.000 2.614 122 C HN 0.981 nan 8.230 nan 0.000 0.585 123 F N 1.242 121.139 119.950 -0.089 0.000 2.784 123 F HA 0.499 5.026 4.527 0.000 0.000 0.316 123 F C -0.043 175.734 175.800 -0.038 0.000 1.026 123 F CA -0.356 57.613 58.000 -0.052 0.000 1.188 123 F CB -0.018 38.945 39.000 -0.061 0.000 0.999 123 F HN 0.403 nan 8.300 nan 0.000 0.605 124 D N 0.919 121.005 120.400 -0.523 0.000 2.964 124 D HA 0.516 5.156 4.640 0.000 0.000 0.234 124 D C -1.223 174.888 176.300 -0.315 0.000 1.223 124 D CA -0.231 53.584 54.000 -0.309 0.000 0.889 124 D CB 2.458 43.125 40.800 -0.221 0.000 1.609 124 D HN 0.145 nan 8.370 nan 0.000 0.523 125 I N 2.488 122.915 120.570 -0.238 0.000 2.330 125 I HA 0.401 4.571 4.170 0.000 0.000 0.289 125 I C -0.491 175.468 176.117 -0.264 0.000 1.001 125 I CA -0.966 60.125 61.300 -0.349 0.000 1.193 125 I CB 1.708 39.471 38.000 -0.395 0.000 1.345 125 I HN 0.016 nan 8.210 nan 0.000 0.461 126 V N 5.037 124.794 119.914 -0.261 0.000 2.334 126 V HA 0.301 4.421 4.120 0.000 0.000 0.281 126 V C 0.186 176.181 176.094 -0.166 0.000 1.016 126 V CA -0.451 61.745 62.300 -0.172 0.000 0.832 126 V CB 1.394 33.142 31.823 -0.125 0.000 0.999 126 V HN 0.730 nan 8.190 nan 0.000 0.439 127 T N 4.216 118.689 114.554 -0.135 0.000 2.743 127 T HA 0.514 4.865 4.350 0.000 0.000 0.293 127 T C 0.377 175.033 174.700 -0.073 0.000 0.945 127 T CA -0.305 61.732 62.100 -0.105 0.000 1.030 127 T CB 0.837 69.650 68.868 -0.092 0.000 0.912 127 T HN 0.882 nan 8.240 nan 0.000 0.483 128 T N -0.018 114.501 114.554 -0.058 0.000 2.930 128 T HA 0.794 5.144 4.350 0.000 0.000 0.290 128 T C 0.256 174.938 174.700 -0.029 0.000 1.052 128 T CA -0.911 61.163 62.100 -0.042 0.000 1.017 128 T CB 1.743 70.588 68.868 -0.037 0.000 1.137 128 T HN 0.529 nan 8.240 nan 0.000 0.511 129 S N 0.028 115.714 115.700 -0.024 0.000 2.753 129 S HA 0.689 5.159 4.470 0.000 0.000 0.302 129 S C 1.643 176.235 174.600 -0.014 0.000 1.104 129 S CA -0.326 57.864 58.200 -0.017 0.000 0.968 129 S CB 0.567 63.757 63.200 -0.017 0.000 1.278 129 S HN 1.099 nan 8.310 nan 0.000 0.549 130 G N 0.239 109.033 108.800 -0.010 0.000 2.422 130 G HA2 -0.033 3.927 3.960 0.000 0.000 0.218 130 G HA3 -0.033 3.927 3.960 0.000 0.000 0.218 130 G C 1.341 176.236 174.900 -0.009 0.000 1.140 130 G CA 1.397 46.492 45.100 -0.008 0.000 0.775 130 G HN 0.911 nan 8.290 nan 0.000 0.545 131 T N -2.106 112.442 114.554 -0.011 0.000 2.818 131 T HA 0.473 4.823 4.350 0.000 0.000 0.246 131 T C 1.252 175.943 174.700 -0.014 0.000 1.036 131 T CA 1.064 63.157 62.100 -0.011 0.000 1.160 131 T CB 0.085 68.947 68.868 -0.011 0.000 0.869 131 T HN 0.493 nan 8.240 nan 0.000 0.419 132 G N 0.445 109.234 108.800 -0.018 0.000 2.911 132 G HA2 0.535 4.495 3.960 0.000 0.000 0.299 132 G HA3 0.535 4.495 3.960 0.000 0.000 0.299 132 G C -1.358 173.524 174.900 -0.030 0.000 1.283 132 G CA -0.583 44.503 45.100 -0.024 0.000 0.805 132 G HN 0.348 nan 8.290 nan 0.000 0.548 133 V N 1.367 121.258 119.914 -0.038 0.000 2.521 133 V HA 0.251 4.372 4.120 0.000 0.000 0.286 133 V C 1.694 177.762 176.094 -0.043 0.000 1.034 133 V CA 0.921 63.193 62.300 -0.047 0.000 1.045 133 V CB 0.622 32.409 31.823 -0.060 0.000 0.974 133 V HN 1.027 nan 8.190 nan 0.000 0.480 134 T N 0.618 115.146 114.554 -0.044 0.000 3.004 134 T HA 0.155 4.505 4.350 0.000 0.000 0.243 134 T C 0.652 175.326 174.700 -0.042 0.000 1.020 134 T CA 0.565 62.642 62.100 -0.038 0.000 1.145 134 T CB 0.250 69.098 68.868 -0.034 0.000 0.876 134 T HN 0.820 nan 8.240 nan 0.000 0.449 135 S N -0.427 115.242 115.700 -0.052 0.000 2.550 135 S HA 0.608 5.078 4.470 0.000 0.000 0.270 135 S C -1.098 173.459 174.600 -0.070 0.000 1.145 135 S CA -0.750 57.417 58.200 -0.055 0.000 0.852 135 S CB 1.940 65.111 63.200 -0.048 0.000 1.119 135 S HN 0.326 nan 8.310 nan 0.000 0.465 136 T N 0.914 115.428 114.554 -0.066 0.000 2.848 136 T HA 0.624 4.974 4.350 0.000 0.000 0.285 136 T C -1.533 173.130 174.700 -0.063 0.000 0.995 136 T CA -0.539 61.516 62.100 -0.075 0.000 0.970 136 T CB 1.151 69.976 68.868 -0.071 0.000 0.976 136 T HN 0.795 nan 8.240 nan 0.000 0.441 137 K N 5.523 125.877 120.400 -0.076 0.000 2.507 137 K HA 0.582 4.902 4.320 0.000 0.000 0.252 137 K C -2.822 173.746 176.600 -0.052 0.000 0.943 137 K CA -2.234 54.017 56.287 -0.059 0.000 0.808 137 K CB 1.829 34.291 32.500 -0.064 0.000 1.142 137 K HN 0.334 nan 8.250 nan 0.000 0.426 138 P HA 0.193 nan 4.420 nan 0.000 0.286 138 P C -0.195 177.108 177.300 0.005 0.000 1.261 138 P CA -0.625 62.476 63.100 0.001 0.000 0.821 138 P CB 0.704 32.420 31.700 0.025 0.000 1.013 139 I N 2.632 123.214 120.570 0.020 0.000 2.618 139 I HA -0.016 4.155 4.170 0.000 0.000 0.284 139 I C 1.000 177.137 176.117 0.033 0.000 1.146 139 I CA -0.178 61.142 61.300 0.033 0.000 1.425 139 I CB 0.607 38.637 38.000 0.050 0.000 1.383 139 I HN 0.198 nan 8.210 nan 0.000 0.562 140 V N 5.129 125.058 119.914 0.025 0.000 2.599 140 V HA 0.032 4.152 4.120 0.000 0.000 0.300 140 V C 0.344 176.447 176.094 0.015 0.000 1.034 140 V CA -0.604 61.705 62.300 0.015 0.000 1.115 140 V CB -0.163 31.668 31.823 0.013 0.000 0.934 140 V HN 0.742 nan 8.190 nan 0.000 0.485 141 Q N 3.300 123.101 119.800 0.003 0.000 2.423 141 Q HA 0.307 4.647 4.340 0.000 0.000 0.235 141 Q C 0.068 176.065 176.000 -0.005 0.000 1.100 141 Q CA -0.158 55.643 55.803 -0.004 0.000 0.908 141 Q CB 0.677 29.402 28.738 -0.021 0.000 1.312 141 Q HN 0.908 nan 8.270 nan 0.000 0.497 142 T N 1.491 116.047 114.554 0.002 0.000 2.814 142 T HA 0.164 4.515 4.350 0.000 0.000 0.297 142 T C 0.236 174.932 174.700 -0.006 0.000 0.956 142 T CA -0.202 61.899 62.100 0.002 0.000 1.123 142 T CB 0.604 69.478 68.868 0.010 0.000 0.902 142 T HN 0.291 nan 8.240 nan 0.000 0.528 143 S N 3.008 118.704 115.700 -0.007 0.000 2.406 143 S HA 0.258 4.728 4.470 0.000 0.000 0.224 143 S C 0.276 174.873 174.600 -0.006 0.000 1.426 143 S CA -0.819 57.375 58.200 -0.010 0.000 1.179 143 S CB 0.464 63.657 63.200 -0.012 0.000 1.042 143 S HN 0.715 nan 8.310 nan 0.000 0.479 144 T N 4.347 118.898 114.554 -0.005 0.000 2.769 144 T HA 0.404 4.754 4.350 0.000 0.000 0.293 144 T C -0.048 174.650 174.700 -0.003 0.000 0.931 144 T CA 0.069 62.167 62.100 -0.002 0.000 1.139 144 T CB -0.126 68.742 68.868 0.001 0.000 0.881 144 T HN 0.350 nan 8.240 nan 0.000 0.532 145 L N 2.325 123.547 121.223 -0.003 0.000 2.350 145 L HA 0.464 4.804 4.340 0.000 0.000 0.260 145 L C 1.091 177.961 176.870 -0.002 0.000 1.015 145 L CA -0.922 53.916 54.840 -0.003 0.000 0.821 145 L CB 2.035 44.091 42.059 -0.005 0.000 1.370 145 L HN 0.415 nan 8.230 nan 0.000 0.416 146 D N -0.288 120.111 120.400 -0.001 0.000 2.214 146 D HA 0.021 4.661 4.640 0.000 0.000 0.217 146 D C 0.146 176.444 176.300 -0.003 0.000 0.973 146 D CA 0.949 54.949 54.000 -0.001 0.000 0.880 146 D CB 0.796 41.596 40.800 0.001 0.000 1.031 146 D HN 0.323 nan 8.370 nan 0.000 0.468 147 S N -0.866 114.832 115.700 -0.004 0.000 2.536 147 S HA 0.602 5.072 4.470 0.000 0.000 0.271 147 S C -1.292 173.303 174.600 -0.007 0.000 1.134 147 S CA -0.718 57.478 58.200 -0.006 0.000 0.897 147 S CB 0.821 64.017 63.200 -0.006 0.000 1.094 147 S HN 0.075 nan 8.310 nan 0.000 0.473 148 I N 2.898 123.462 120.570 -0.009 0.000 2.436 148 I HA 0.414 4.584 4.170 0.000 0.000 0.289 148 I C -0.169 175.941 176.117 -0.011 0.000 1.010 148 I CA -0.555 60.739 61.300 -0.010 0.000 1.098 148 I CB 2.134 40.128 38.000 -0.010 0.000 1.266 148 I HN 0.539 nan 8.210 nan 0.000 0.434 149 S N 6.131 121.824 115.700 -0.011 0.000 2.474 149 S HA 0.560 5.030 4.470 0.000 0.000 0.320 149 S C -0.862 173.731 174.600 -0.012 0.000 1.067 149 S CA -0.453 57.740 58.200 -0.012 0.000 1.127 149 S CB 0.692 63.886 63.200 -0.011 0.000 0.971 149 S HN 0.428 nan 8.310 nan 0.000 0.472 150 V N 5.529 125.435 119.914 -0.013 0.000 2.864 150 V HA 0.547 4.667 4.120 0.000 0.000 0.314 150 V C 0.248 176.334 176.094 -0.014 0.000 1.073 150 V CA -0.682 61.610 62.300 -0.013 0.000 0.956 150 V CB 2.139 33.954 31.823 -0.013 0.000 1.023 150 V HN 0.935 nan 8.190 nan 0.000 0.435 151 N N 2.113 120.805 118.700 -0.013 0.000 2.240 151 N HA 0.124 4.864 4.740 0.000 0.000 0.187 151 N C -0.264 175.238 175.510 -0.013 0.000 1.042 151 N CA 0.831 53.873 53.050 -0.013 0.000 0.861 151 N CB 0.276 38.756 38.487 -0.011 0.000 1.026 151 N HN 0.713 nan 8.380 nan 0.000 0.441 152 D N -0.032 120.361 120.400 -0.012 0.000 2.601 152 D HA 0.379 5.019 4.640 0.000 0.000 0.230 152 D C -0.680 175.613 176.300 -0.011 0.000 1.106 152 D CA -0.255 53.737 54.000 -0.012 0.000 0.873 152 D CB 3.021 43.815 40.800 -0.010 0.000 1.515 152 D HN -0.057 nan 8.370 nan 0.000 0.468 153 M N 0.526 120.119 119.600 -0.011 0.000 2.484 153 M HA 0.309 4.789 4.480 0.000 0.000 0.289 153 M C -1.652 174.642 176.300 -0.009 0.000 1.206 153 M CA -0.336 54.957 55.300 -0.011 0.000 0.892 153 M CB 2.635 35.228 32.600 -0.012 0.000 1.712 153 M HN 0.180 nan 8.290 nan 0.000 0.462 154 T N 2.646 117.195 114.554 -0.009 0.000 2.890 154 T HA 0.548 4.899 4.350 0.000 0.000 0.295 154 T C -1.109 173.586 174.700 -0.008 0.000 0.993 154 T CA -0.526 61.569 62.100 -0.008 0.000 0.979 154 T CB 1.450 70.313 68.868 -0.007 0.000 0.967 154 T HN 0.390 nan 8.240 nan 0.000 0.441 155 V N 3.416 123.326 119.914 -0.007 0.000 2.384 155 V HA 0.350 4.470 4.120 0.000 0.000 0.287 155 V C 1.234 177.325 176.094 -0.005 0.000 1.020 155 V CA -0.474 61.822 62.300 -0.006 0.000 0.850 155 V CB 1.553 33.373 31.823 -0.006 0.000 0.987 155 V HN 1.069 nan 8.190 nan 0.000 0.436 156 S N 2.882 118.578 115.700 -0.006 0.000 2.470 156 S HA 0.129 4.599 4.470 0.000 0.000 0.222 156 S C 1.342 175.940 174.600 -0.004 0.000 1.024 156 S CA 0.510 58.706 58.200 -0.005 0.000 0.931 156 S CB 0.378 63.574 63.200 -0.007 0.000 0.791 156 S HN 0.805 nan 8.310 nan 0.000 0.513 157 G N 0.819 109.617 108.800 -0.004 0.000 2.543 157 G HA2 0.618 4.579 3.960 0.000 0.000 0.221 157 G HA3 0.618 4.579 3.960 0.000 0.000 0.221 157 G C -0.173 174.727 174.900 -0.001 0.000 1.902 157 G CA 0.110 45.209 45.100 -0.002 0.000 0.838 157 G HN 0.498 nan 8.290 nan 0.000 0.650 158 S N -1.528 114.172 115.700 -0.001 0.000 2.587 158 S HA 0.502 4.972 4.470 0.000 0.000 0.269 158 S C -1.561 173.039 174.600 -0.000 0.000 1.154 158 S CA -0.514 57.686 58.200 0.000 0.000 0.824 158 S CB 1.507 64.708 63.200 0.002 0.000 1.118 158 S HN 0.350 nan 8.310 nan 0.000 0.462 159 I N 1.685 122.255 120.570 -0.001 0.000 2.404 159 I HA 0.359 4.529 4.170 0.000 0.000 0.293 159 I C -0.875 175.242 176.117 -0.001 0.000 0.992 159 I CA -0.430 60.869 61.300 -0.002 0.000 1.149 159 I CB 1.688 39.686 38.000 -0.004 0.000 1.315 159 I HN 0.564 nan 8.210 nan 0.000 0.446 160 D N 6.473 126.873 120.400 -0.000 0.000 2.467 160 D HA 0.362 5.002 4.640 0.000 0.000 0.220 160 D C -0.521 175.778 176.300 -0.002 0.000 1.103 160 D CA -0.387 53.613 54.000 0.001 0.000 0.886 160 D CB 0.850 41.653 40.800 0.004 0.000 1.025 160 D HN 0.296 nan 8.370 nan 0.000 0.514 161 V N 2.116 122.028 119.914 -0.004 0.000 2.617 161 V HA 0.692 4.812 4.120 0.000 0.000 0.298 161 V C -2.266 173.823 176.094 -0.008 0.000 1.048 161 V CA -2.061 60.234 62.300 -0.009 0.000 0.964 161 V CB 0.989 32.804 31.823 -0.013 0.000 1.004 161 V HN 0.368 nan 8.190 nan 0.000 0.466 162 P HA 0.299 nan 4.420 nan 0.000 0.267 162 P C -0.617 176.675 177.300 -0.013 0.000 1.209 162 P CA 0.052 63.147 63.100 -0.009 0.000 0.763 162 P CB 0.726 32.418 31.700 -0.014 0.000 0.816 163 V N 4.439 124.355 119.914 0.003 0.000 2.483 163 V HA 0.363 4.484 4.120 0.000 0.000 0.295 163 V C 0.166 176.284 176.094 0.039 0.000 1.035 163 V CA -0.422 61.888 62.300 0.016 0.000 0.896 163 V CB 1.415 33.254 31.823 0.027 0.000 0.986 163 V HN 0.473 nan 8.190 nan 0.000 0.447 164 Q N 2.125 121.965 119.800 0.066 0.000 2.304 164 Q HA 0.511 4.852 4.340 0.000 0.000 0.270 164 Q C -0.742 175.474 176.000 0.359 0.000 1.035 164 Q CA -0.513 55.395 55.803 0.175 0.000 0.781 164 Q CB 2.708 31.503 28.738 0.095 0.000 1.261 164 Q HN 0.963 nan 8.270 nan 0.000 0.444 165 T N -0.031 114.695 114.554 0.287 0.000 2.895 165 T HA 0.795 5.145 4.350 0.000 0.000 0.283 165 T C -0.634 174.078 174.700 0.020 0.000 1.014 165 T CA -0.769 61.439 62.100 0.181 0.000 1.037 165 T CB 1.474 70.394 68.868 0.087 0.000 1.006 165 T HN 0.385 nan 8.240 nan 0.000 0.468 166 L N 1.529 122.633 121.223 -0.199 0.000 2.482 166 L HA 0.632 4.972 4.340 0.000 0.000 0.263 166 L C -0.899 175.834 176.870 -0.227 0.000 0.957 166 L CA -0.240 54.356 54.840 -0.407 0.000 0.836 166 L CB 2.732 44.091 42.059 -1.167 0.000 1.324 166 L HN 0.941 nan 8.230 nan 0.000 0.406 167 T N 3.520 117.986 114.554 -0.146 0.000 3.064 167 T HA 0.439 4.789 4.350 0.000 0.000 0.367 167 T C -0.767 173.904 174.700 -0.048 0.000 1.202 167 T CA -0.309 61.750 62.100 -0.068 0.000 1.133 167 T CB 0.818 69.663 68.868 -0.039 0.000 1.074 167 T HN 0.232 nan 8.240 nan 0.000 0.519 168 V N 3.475 123.365 119.914 -0.040 0.000 2.406 168 V HA 0.253 4.373 4.120 0.000 0.000 0.272 168 V C 0.422 176.541 176.094 0.042 0.000 1.043 168 V CA -0.725 61.576 62.300 0.001 0.000 0.915 168 V CB 1.177 33.002 31.823 0.003 0.000 0.988 168 V HN 0.670 nan 8.190 nan 0.000 0.466 169 E N 4.090 124.321 120.200 0.052 0.000 1.893 169 E HA 0.241 4.591 4.350 0.000 0.000 0.269 169 E C 1.143 177.794 176.600 0.086 0.000 1.129 169 E CA 0.006 56.446 56.400 0.066 0.000 0.904 169 E CB 1.231 30.961 29.700 0.050 0.000 1.077 169 E HN 0.770 nan 8.360 nan 0.000 0.407 170 A N 3.006 125.885 122.820 0.098 0.000 2.032 170 A HA 0.033 4.353 4.320 0.000 0.000 0.221 170 A C 1.190 178.836 177.584 0.104 0.000 1.165 170 A CA 1.403 53.507 52.037 0.112 0.000 0.645 170 A CB -0.340 18.738 19.000 0.129 0.000 0.807 170 A HN 0.756 nan 8.150 nan 0.000 0.453 171 G N -2.554 106.291 108.800 0.074 0.000 2.541 171 G HA2 0.060 4.020 3.960 0.000 0.000 0.686 171 G HA3 0.060 4.020 3.960 0.000 0.000 0.686 171 G C 0.059 174.956 174.900 -0.005 0.000 1.286 171 G CA -0.042 45.084 45.100 0.044 0.000 0.894 171 G HN 0.760 nan 8.290 nan 0.000 0.575 172 N N -0.911 117.766 118.700 -0.039 0.000 2.857 172 N HA -0.254 4.486 4.740 0.000 0.000 0.242 172 N C 1.551 177.000 175.510 -0.102 0.000 0.983 172 N CA 3.234 56.223 53.050 -0.103 0.000 0.934 172 N CB -1.026 37.349 38.487 -0.186 0.000 1.115 172 N HN 2.649 nan 8.380 nan 0.000 0.593 173 G N -0.503 108.267 108.800 -0.049 0.000 2.183 173 G HA2 -0.157 3.804 3.960 0.000 0.000 0.168 173 G HA3 -0.157 3.804 3.960 0.000 0.000 0.168 173 G C -0.417 174.490 174.900 0.011 0.000 1.008 173 G CA 0.125 45.209 45.100 -0.025 0.000 0.677 173 G HN 0.345 nan 8.290 nan 0.000 0.498 174 L N 1.199 122.440 121.223 0.029 0.000 2.307 174 L HA 0.819 5.159 4.340 0.000 0.000 0.282 174 L C 0.020 176.971 176.870 0.136 0.000 1.051 174 L CA -0.563 54.337 54.840 0.101 0.000 0.804 174 L CB 1.667 43.803 42.059 0.128 0.000 1.197 174 L HN 0.259 nan 8.230 nan 0.000 0.431 175 Q N 4.597 124.511 119.800 0.190 0.000 2.353 175 Q HA 0.612 4.952 4.340 0.000 0.000 0.268 175 Q C -1.961 174.172 176.000 0.221 0.000 1.045 175 Q CA -0.720 55.194 55.803 0.186 0.000 0.811 175 Q CB 1.699 30.552 28.738 0.192 0.000 1.305 175 Q HN 0.724 nan 8.270 nan 0.000 0.447 176 L N 2.666 123.971 121.223 0.137 0.000 2.362 176 L HA 0.454 4.794 4.340 0.000 0.000 0.275 176 L C -0.493 176.418 176.870 0.068 0.000 0.998 176 L CA -0.775 54.100 54.840 0.060 0.000 0.820 176 L CB 2.043 44.093 42.059 -0.015 0.000 1.270 176 L HN 0.475 nan 8.230 nan 0.000 0.415 177 Q N 4.085 123.945 119.800 0.100 0.000 2.425 177 Q HA 0.462 4.802 4.340 0.000 0.000 0.254 177 Q C -1.427 174.605 176.000 0.052 0.000 1.032 177 Q CA -0.687 55.177 55.803 0.101 0.000 0.798 177 Q CB 1.477 30.353 28.738 0.229 0.000 1.210 177 Q HN 0.516 nan 8.270 nan 0.000 0.491 178 L N 2.270 123.501 121.223 0.013 0.000 2.325 178 L HA 0.535 4.876 4.340 0.000 0.000 0.279 178 L C 0.178 177.154 176.870 0.178 0.000 1.054 178 L CA -0.064 54.830 54.840 0.089 0.000 0.804 178 L CB 1.841 43.943 42.059 0.073 0.000 1.200 178 L HN 0.376 nan 8.230 nan 0.000 0.436 179 T N 2.263 116.946 114.554 0.214 0.000 3.008 179 T HA 0.260 4.610 4.350 0.000 0.000 0.328 179 T C -0.496 174.281 174.700 0.130 0.000 1.020 179 T CA -0.724 61.489 62.100 0.189 0.000 1.043 179 T CB 0.765 69.693 68.868 0.099 0.000 1.010 179 T HN 0.392 nan 8.240 nan 0.000 0.466 180 K N 3.398 123.870 120.400 0.118 0.000 2.234 180 K HA 0.414 4.735 4.320 0.000 0.000 0.277 180 K C -0.697 175.846 176.600 -0.094 0.000 1.038 180 K CA -0.620 55.592 56.287 -0.125 0.000 0.888 180 K CB 0.608 32.784 32.500 -0.540 0.000 1.091 180 K HN 0.411 nan 8.250 nan 0.000 0.467 181 K N 3.185 123.537 120.400 -0.080 0.000 2.345 181 K HA 0.145 4.466 4.320 0.000 0.000 0.255 181 K C -0.379 176.186 176.600 -0.057 0.000 0.934 181 K CA -0.749 55.508 56.287 -0.050 0.000 0.801 181 K CB 1.315 33.802 32.500 -0.021 0.000 1.137 181 K HN 0.801 nan 8.250 nan 0.000 0.424 182 N N 2.514 121.182 118.700 -0.053 0.000 2.741 182 N HA -0.247 4.493 4.740 0.000 0.000 0.250 182 N C -0.763 174.706 175.510 -0.069 0.000 1.115 182 N CA 0.945 53.965 53.050 -0.051 0.000 0.724 182 N CB -1.107 37.357 38.487 -0.038 0.000 1.090 182 N HN 0.946 nan 8.380 nan 0.000 0.558 183 N N -1.759 116.881 118.700 -0.100 0.000 2.693 183 N HA -0.277 4.463 4.740 0.000 0.000 0.249 183 N C 0.034 175.480 175.510 -0.106 0.000 1.119 183 N CA 1.530 54.505 53.050 -0.125 0.000 0.717 183 N CB -0.634 37.796 38.487 -0.096 0.000 1.071 183 N HN 0.792 nan 8.380 nan 0.000 0.555 184 D N -0.676 119.670 120.400 -0.091 0.000 3.018 184 D HA 0.138 4.778 4.640 0.000 0.000 0.198 184 D C -0.094 176.200 176.300 -0.010 0.000 1.474 184 D CA -0.211 53.765 54.000 -0.040 0.000 1.429 184 D CB 0.083 40.856 40.800 -0.044 0.000 1.289 184 D HN 0.068 nan 8.370 nan 0.000 0.310 185 L N 2.507 123.744 121.223 0.023 0.000 2.319 185 L HA 0.511 4.851 4.340 0.000 0.000 0.280 185 L C -1.163 175.597 176.870 -0.183 0.000 1.099 185 L CA -0.127 54.703 54.840 -0.017 0.000 0.828 185 L CB 1.167 43.270 42.059 0.075 0.000 1.150 185 L HN 0.005 nan 8.230 nan 0.000 0.442 186 V N 6.698 126.382 119.914 -0.385 0.000 2.588 186 V HA 0.459 4.579 4.120 0.000 0.000 0.304 186 V C -0.080 175.863 176.094 -0.250 0.000 1.042 186 V CA -0.568 61.519 62.300 -0.355 0.000 0.877 186 V CB 1.697 33.207 31.823 -0.521 0.000 0.996 186 V HN 0.564 nan 8.190 nan 0.000 0.425 187 I N 4.542 125.068 120.570 -0.073 0.000 2.354 187 I HA 0.377 4.547 4.170 0.000 0.000 0.286 187 I C -0.397 175.728 176.117 0.014 0.000 1.007 187 I CA -0.708 60.577 61.300 -0.026 0.000 1.167 187 I CB 1.810 39.797 38.000 -0.022 0.000 1.320 187 I HN 0.316 nan 8.210 nan 0.000 0.458 188 V N 7.326 127.241 119.914 0.002 0.000 2.461 188 V HA 0.335 4.456 4.120 0.000 0.000 0.275 188 V C 0.356 176.314 176.094 -0.227 0.000 1.047 188 V CA -0.490 61.751 62.300 -0.098 0.000 0.955 188 V CB 0.960 32.690 31.823 -0.156 0.000 0.988 188 V HN 0.650 nan 8.190 nan 0.000 0.471 189 R N 4.145 124.542 120.500 -0.171 0.000 2.265 189 R HA 0.485 4.825 4.340 0.000 0.000 0.328 189 R C -1.147 174.988 176.300 -0.275 0.000 0.969 189 R CA -0.399 55.603 56.100 -0.164 0.000 0.832 189 R CB 1.212 31.568 30.300 0.092 0.000 1.139 189 R HN 0.520 nan 8.270 nan 0.000 0.457 190 F N 3.508 123.310 119.950 -0.246 0.000 2.427 190 F HA 0.332 4.859 4.527 0.000 0.000 0.352 190 F C 0.121 175.615 175.800 -0.510 0.000 1.100 190 F CA 0.334 58.232 58.000 -0.171 0.000 1.191 190 F CB 0.447 39.452 39.000 0.009 0.000 1.128 190 F HN 0.315 nan 8.300 nan 0.000 0.533 191 F N 0.315 120.430 119.950 0.275 0.000 2.662 191 F HA 0.732 5.259 4.527 0.000 0.000 0.312 191 F C 0.518 176.402 175.800 0.141 0.000 1.113 191 F CA -0.668 57.435 58.000 0.171 0.000 0.951 191 F CB 1.617 40.681 39.000 0.107 0.000 1.344 191 F HN 0.717 nan 8.300 nan 0.000 0.462 192 G N 0.743 109.735 108.800 0.320 0.000 2.482 192 G HA2 0.170 4.130 3.960 0.000 0.000 0.214 192 G HA3 0.170 4.130 3.960 0.000 0.000 0.214 192 G C -1.204 173.770 174.900 0.124 0.000 1.271 192 G CA -0.499 44.709 45.100 0.180 0.000 0.944 192 G HN 0.993 nan 8.290 nan 0.000 0.568 193 S N -0.969 114.771 115.700 0.067 0.000 2.680 193 S HA 0.505 4.975 4.470 0.000 0.000 0.262 193 S C -0.322 174.260 174.600 -0.030 0.000 1.138 193 S CA 0.155 58.373 58.200 0.030 0.000 1.072 193 S CB 1.611 64.828 63.200 0.028 0.000 1.097 193 S HN 1.616 nan 8.310 nan 0.000 0.468 194 V N 4.406 124.273 119.914 -0.078 0.000 2.614 194 V HA 0.734 4.855 4.120 0.000 0.000 0.291 194 V C -0.096 175.867 176.094 -0.218 0.000 1.049 194 V CA 0.430 62.613 62.300 -0.195 0.000 1.038 194 V CB 1.136 32.739 31.823 -0.367 0.000 0.980 194 V HN 1.011 nan 8.190 nan 0.000 0.481 195 S N 3.497 119.053 115.700 -0.239 0.000 2.541 195 S HA 0.547 5.017 4.470 0.000 0.000 0.271 195 S C -0.579 173.872 174.600 -0.249 0.000 1.133 195 S CA -0.652 57.415 58.200 -0.222 0.000 0.876 195 S CB 1.246 64.357 63.200 -0.147 0.000 1.105 195 S HN 1.014 nan 8.310 nan 0.000 0.470 196 N N -0.411 118.138 118.700 -0.251 0.000 2.648 196 N HA -0.146 4.594 4.740 0.000 0.000 0.265 196 N C -1.269 174.045 175.510 -0.327 0.000 1.100 196 N CA 0.930 53.827 53.050 -0.255 0.000 0.715 196 N CB -1.260 37.110 38.487 -0.196 0.000 0.881 196 N HN 0.809 nan 8.380 nan 0.000 0.548 197 I N 0.030 120.353 120.570 -0.411 0.000 2.752 197 I HA 0.346 4.516 4.170 0.000 0.000 0.295 197 I C -0.975 174.883 176.117 -0.430 0.000 1.219 197 I CA -0.339 60.661 61.300 -0.499 0.000 1.030 197 I CB 1.941 39.495 38.000 -0.744 0.000 1.259 197 I HN 0.176 nan 8.210 nan 0.000 0.423 198 Q N 4.459 124.049 119.800 -0.350 0.000 2.297 198 Q HA 0.506 4.846 4.340 0.000 0.000 0.269 198 Q C -1.027 175.082 176.000 0.181 0.000 1.051 198 Q CA -1.197 54.509 55.803 -0.162 0.000 0.869 198 Q CB 1.886 30.368 28.738 -0.426 0.000 1.346 198 Q HN 0.507 nan 8.270 nan 0.000 0.457 199 K N -0.345 120.190 120.400 0.225 0.000 2.412 199 K HA 0.335 4.655 4.320 0.000 0.000 0.281 199 K C 0.555 177.081 176.600 -0.124 0.000 1.027 199 K CA 0.456 56.824 56.287 0.135 0.000 0.989 199 K CB 0.224 32.819 32.500 0.159 0.000 0.935 199 K HN 0.829 nan 8.250 nan 0.000 0.475 200 G N 2.366 110.668 108.800 -0.830 0.000 2.179 200 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 200 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 200 G C -0.761 173.812 174.900 -0.545 0.000 0.977 200 G CA -0.106 44.215 45.100 -1.298 0.000 0.641 200 G HN 0.693 nan 8.290 nan 0.000 0.533 201 W N 1.000 122.085 121.300 -0.358 0.000 2.365 201 W HA 0.629 5.289 4.660 0.000 0.000 0.316 201 W C 0.604 177.048 176.519 -0.124 0.000 1.164 201 W CA -0.746 56.495 57.345 -0.173 0.000 1.204 201 W CB 0.566 29.959 29.460 -0.112 0.000 1.213 201 W HN 0.223 nan 8.180 nan 0.000 0.539 202 N N 2.661 121.411 118.700 0.084 0.000 2.492 202 N HA 0.149 4.889 4.740 0.000 0.000 0.260 202 N C -0.271 175.327 175.510 0.146 0.000 1.215 202 N CA 0.038 53.131 53.050 0.071 0.000 0.923 202 N CB 0.441 38.964 38.487 0.060 0.000 1.092 202 N HN 0.272 nan 8.380 nan 0.000 0.448 203 M N 2.472 122.136 119.600 0.108 0.000 2.146 203 M HA 0.055 4.535 4.480 0.000 0.000 0.352 203 M C 1.628 178.020 176.300 0.153 0.000 1.343 203 M CA -0.348 55.017 55.300 0.109 0.000 1.115 203 M CB 1.065 33.724 32.600 0.098 0.000 1.657 203 M HN 0.787 nan 8.290 nan 0.000 0.471 204 S N 2.666 118.440 115.700 0.123 0.000 2.381 204 S HA -0.145 4.326 4.470 0.000 0.000 0.230 204 S C 1.155 175.840 174.600 0.142 0.000 1.052 204 S CA 1.187 59.461 58.200 0.123 0.000 1.068 204 S CB -1.044 62.192 63.200 0.060 0.000 0.918 204 S HN 0.872 nan 8.310 nan 0.000 0.448 205 G N 1.303 110.181 108.800 0.131 0.000 2.468 205 G HA2 0.408 4.369 3.960 0.000 0.000 0.264 205 G HA3 0.408 4.369 3.960 0.000 0.000 0.264 205 G C -0.169 174.860 174.900 0.214 0.000 1.460 205 G CA -0.057 45.122 45.100 0.131 0.000 1.060 205 G HN 0.438 nan 8.290 nan 0.000 0.543 206 T N 0.154 114.812 114.554 0.175 0.000 2.937 206 T HA 0.110 4.460 4.350 0.000 0.000 0.316 206 T C -0.591 174.324 174.700 0.359 0.000 1.079 206 T CA 0.337 62.560 62.100 0.205 0.000 1.131 206 T CB 0.526 69.464 68.868 0.115 0.000 1.000 206 T HN 0.308 nan 8.240 nan 0.000 0.549 207 W N 1.196 122.514 121.300 0.029 0.000 2.436 207 W HA 0.485 5.145 4.660 0.000 0.000 0.347 207 W C -0.365 176.174 176.519 0.034 0.000 1.136 207 W CA -1.318 56.050 57.345 0.037 0.000 1.286 207 W CB 0.346 29.830 29.460 0.039 0.000 1.253 207 W HN 0.328 nan 8.180 nan 0.000 0.617 208 V N 3.199 123.239 119.914 0.210 0.000 2.585 208 V HA -0.075 4.045 4.120 0.000 0.000 0.296 208 V C -0.037 176.168 176.094 0.186 0.000 1.035 208 V CA -0.328 62.057 62.300 0.141 0.000 1.084 208 V CB -0.308 31.573 31.823 0.098 0.000 0.953 208 V HN 0.348 nan 8.190 nan 0.000 0.483 209 D N 3.142 123.633 120.400 0.152 0.000 2.423 209 D HA 0.100 4.740 4.640 0.000 0.000 0.238 209 D C 1.181 177.623 176.300 0.237 0.000 1.142 209 D CA -0.075 54.032 54.000 0.178 0.000 0.884 209 D CB 0.472 41.361 40.800 0.147 0.000 1.199 209 D HN 0.458 nan 8.370 nan 0.000 0.438 210 R N 1.935 122.551 120.500 0.194 0.000 2.119 210 R HA -0.142 4.198 4.340 0.000 0.000 0.246 210 R C -0.858 175.547 176.300 0.174 0.000 1.146 210 R CA 1.388 57.588 56.100 0.168 0.000 0.962 210 R CB -0.717 29.657 30.300 0.124 0.000 0.863 210 R HN 0.425 nan 8.270 nan 0.000 0.442 211 P HA -0.066 nan 4.420 nan 0.000 0.230 211 P C 0.182 177.484 177.300 0.003 0.000 1.158 211 P CA 1.143 64.301 63.100 0.097 0.000 0.769 211 P CB 0.106 31.862 31.700 0.093 0.000 0.807 212 F N -1.253 118.756 119.950 0.098 0.000 2.704 212 F HA 0.213 4.740 4.527 0.000 0.000 0.304 212 F C 1.236 177.150 175.800 0.190 0.000 1.094 212 F CA -0.416 57.666 58.000 0.136 0.000 1.275 212 F CB 0.181 39.258 39.000 0.129 0.000 1.073 212 F HN -0.390 nan 8.300 nan 0.000 0.586 213 R N 2.434 123.102 120.500 0.281 0.000 2.442 213 R HA 0.151 4.491 4.340 0.000 0.000 0.291 213 R C -2.355 174.060 176.300 0.192 0.000 1.069 213 R CA -1.414 54.807 56.100 0.201 0.000 1.022 213 R CB -0.110 30.281 30.300 0.152 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.142 nan 4.420 nan 0.000 0.280 214 P C -0.327 177.038 177.300 0.109 0.000 1.272 214 P CA -0.351 62.862 63.100 0.188 0.000 0.819 214 P CB 1.003 32.801 31.700 0.164 0.000 1.122 215 A N 0.491 123.374 122.820 0.106 0.000 1.929 215 A HA 0.297 4.617 4.320 0.000 0.000 0.216 215 A C 1.202 178.817 177.584 0.053 0.000 1.176 215 A CA 1.720 53.800 52.037 0.071 0.000 0.628 215 A CB -0.997 18.043 19.000 0.066 0.000 0.816 215 A HN 0.732 nan 8.150 nan 0.000 0.444 216 A N -1.498 121.353 122.820 0.052 0.000 2.435 216 A HA 0.588 4.908 4.320 0.000 0.000 0.296 216 A C -0.211 177.376 177.584 0.004 0.000 1.147 216 A CA -0.205 51.848 52.037 0.027 0.000 0.775 216 A CB 0.732 19.749 19.000 0.029 0.000 1.340 216 A HN 0.925 nan 8.150 nan 0.000 0.427 217 V N 1.716 121.623 119.914 -0.013 0.000 2.458 217 V HA 0.158 4.279 4.120 0.000 0.000 0.287 217 V C -0.532 175.532 176.094 -0.049 0.000 1.009 217 V CA 0.350 62.630 62.300 -0.034 0.000 1.091 217 V CB 0.303 32.112 31.823 -0.023 0.000 0.960 217 V HN 0.710 nan 8.190 nan 0.000 0.476 218 Q N 5.113 124.855 119.800 -0.096 0.000 2.340 218 Q HA 0.378 4.718 4.340 0.000 0.000 0.259 218 Q C -0.206 175.751 176.000 -0.073 0.000 0.964 218 Q CA -0.081 55.651 55.803 -0.119 0.000 0.900 218 Q CB 1.629 30.196 28.738 -0.286 0.000 1.228 218 Q HN 0.800 nan 8.270 nan 0.000 0.449 219 S N 3.813 119.494 115.700 -0.033 0.000 2.400 219 S HA 0.394 4.864 4.470 0.000 0.000 0.295 219 S C 0.142 174.759 174.600 0.027 0.000 1.113 219 S CA -0.441 57.785 58.200 0.043 0.000 1.064 219 S CB 0.151 63.274 63.200 -0.128 0.000 0.990 219 S HN 0.370 nan 8.310 nan 0.000 0.502 220 L N 3.886 125.184 121.223 0.124 0.000 2.305 220 L HA 0.478 4.818 4.340 0.000 0.000 0.284 220 L C -0.423 176.513 176.870 0.110 0.000 1.013 220 L CA -0.915 53.994 54.840 0.115 0.000 0.819 220 L CB 1.469 43.615 42.059 0.145 0.000 1.227 220 L HN 0.306 nan 8.230 nan 0.000 0.417 221 V N 2.461 122.353 119.914 -0.036 0.000 2.530 221 V HA 0.612 4.732 4.120 0.000 0.000 0.282 221 V C 0.771 176.592 176.094 -0.456 0.000 1.048 221 V CA -0.201 61.948 62.300 -0.253 0.000 0.997 221 V CB 1.095 32.792 31.823 -0.210 0.000 0.987 221 V HN 0.896 nan 8.190 nan 0.000 0.477 222 G N 2.304 110.374 108.800 -1.218 0.000 3.013 222 G HA2 0.611 4.571 3.960 0.000 0.000 0.278 222 G HA3 0.611 4.571 3.960 0.000 0.000 0.278 222 G C -1.421 172.785 174.900 -1.157 0.000 1.353 222 G CA -0.438 43.651 45.100 -1.684 0.000 1.043 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 H N -0.711 117.916 119.070 -0.738 0.000 2.894 223 H HA 0.397 4.953 4.556 0.000 0.000 0.367 223 H C -1.295 173.975 175.328 -0.097 0.000 1.144 223 H CA -0.576 55.288 56.048 -0.307 0.000 1.180 223 H CB 1.915 31.584 29.762 -0.155 0.000 1.758 223 H HN 0.219 nan 8.280 nan 0.000 0.541 224 F N 2.424 122.130 119.950 -0.406 0.000 2.413 224 F HA 0.326 4.854 4.527 0.000 0.000 0.359 224 F C 1.060 176.711 175.800 -0.248 0.000 1.122 224 F CA -0.368 57.504 58.000 -0.214 0.000 1.160 224 F CB 0.683 39.592 39.000 -0.151 0.000 1.146 224 F HN 0.501 nan 8.300 nan 0.000 0.514 225 A N 2.896 125.799 122.820 0.139 0.000 2.548 225 A HA 0.407 4.727 4.320 0.000 0.000 0.247 225 A C 1.363 179.027 177.584 0.133 0.000 1.067 225 A CA 0.606 52.742 52.037 0.165 0.000 0.757 225 A CB -0.711 18.376 19.000 0.145 0.000 0.996 225 A HN 1.553 nan 8.150 nan 0.000 0.504 226 G N 2.207 111.097 108.800 0.149 0.000 2.179 226 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 226 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 226 G C 0.402 175.363 174.900 0.103 0.000 0.977 226 G CA 0.756 45.923 45.100 0.111 0.000 0.641 226 G HN 0.957 nan 8.290 nan 0.000 0.533 227 R N -0.537 120.033 120.500 0.118 0.000 3.029 227 R HA 0.594 4.934 4.340 0.000 0.000 0.239 227 R C 0.020 176.426 176.300 0.176 0.000 1.351 227 R CA -0.183 55.970 56.100 0.089 0.000 1.052 227 R CB 0.507 30.823 30.300 0.025 0.000 1.354 227 R HN 0.153 nan 8.270 nan 0.000 0.499 228 D N -1.155 119.337 120.400 0.153 0.000 2.479 228 D HA 0.002 4.642 4.640 0.000 0.000 0.218 228 D C -0.226 176.197 176.300 0.206 0.000 1.177 228 D CA -0.214 53.922 54.000 0.228 0.000 0.830 228 D CB 0.214 41.096 40.800 0.136 0.000 1.014 228 D HN 0.458 nan 8.370 nan 0.000 0.503 229 T N -1.047 113.595 114.554 0.146 0.000 2.875 229 T HA 0.632 4.982 4.350 0.000 0.000 0.284 229 T C 0.304 175.192 174.700 0.312 0.000 0.995 229 T CA -0.607 61.613 62.100 0.200 0.000 1.060 229 T CB 1.821 70.760 68.868 0.119 0.000 0.967 229 T HN 0.120 nan 8.240 nan 0.000 0.476 230 S N 1.544 117.438 115.700 0.324 0.000 2.671 230 S HA 0.911 5.381 4.470 0.000 0.000 0.299 230 S C -0.869 173.863 174.600 0.220 0.000 1.116 230 S CA -1.073 57.231 58.200 0.174 0.000 0.912 230 S CB 1.351 64.599 63.200 0.080 0.000 1.130 230 S HN 1.083 nan 8.310 nan 0.000 0.501 231 F N -1.509 118.292 119.950 -0.248 0.000 2.664 231 F HA 0.789 5.316 4.527 0.000 0.000 0.317 231 F C -0.895 174.706 175.800 -0.330 0.000 1.108 231 F CA -0.905 56.886 58.000 -0.348 0.000 0.957 231 F CB 1.467 40.103 39.000 -0.607 0.000 1.365 231 F HN 1.012 nan 8.300 nan 0.000 0.475 232 H N 1.404 120.265 119.070 -0.348 0.000 2.954 232 H HA 0.656 5.212 4.556 0.000 0.000 0.361 232 H C -2.110 173.158 175.328 -0.100 0.000 1.122 232 H CA -1.062 54.822 56.048 -0.273 0.000 1.217 232 H CB 2.187 31.831 29.762 -0.196 0.000 1.776 232 H HN 0.964 nan 8.280 nan 0.000 0.533 233 I N 0.714 121.280 120.570 -0.007 0.000 2.433 233 I HA 0.363 4.533 4.170 0.000 0.000 0.292 233 I C -0.944 175.252 176.117 0.132 0.000 1.001 233 I CA -0.690 60.650 61.300 0.067 0.000 1.119 233 I CB 1.790 39.955 38.000 0.273 0.000 1.289 233 I HN 0.287 nan 8.210 nan 0.000 0.438 234 D N 7.037 127.532 120.400 0.159 0.000 2.380 234 D HA 0.395 5.035 4.640 0.000 0.000 0.230 234 D C -0.114 176.211 176.300 0.042 0.000 1.154 234 D CA 0.185 54.267 54.000 0.138 0.000 0.859 234 D CB 1.074 42.010 40.800 0.227 0.000 1.045 234 D HN 0.516 nan 8.370 nan 0.000 0.495 235 I N 3.401 123.946 120.570 -0.043 0.000 2.260 235 I HA 0.062 4.232 4.170 0.000 0.000 0.297 235 I C 0.636 176.685 176.117 -0.112 0.000 1.143 235 I CA -0.601 60.630 61.300 -0.115 0.000 1.271 235 I CB -0.038 37.842 38.000 -0.200 0.000 1.461 235 I HN 0.054 nan 8.210 nan 0.000 0.530 236 N N 7.763 126.403 118.700 -0.100 0.000 2.415 236 N HA 0.083 4.823 4.740 0.000 0.000 0.248 236 N C -1.620 173.856 175.510 -0.057 0.000 1.271 236 N CA -1.157 51.849 53.050 -0.073 0.000 0.913 236 N CB 0.393 38.827 38.487 -0.087 0.000 1.129 236 N HN 0.221 nan 8.380 nan 0.000 0.444 237 P HA -0.097 nan 4.420 nan 0.000 0.222 237 P C 0.717 178.046 177.300 0.048 0.000 1.147 237 P CA 1.055 64.169 63.100 0.023 0.000 0.790 237 P CB 0.081 31.802 31.700 0.034 0.000 0.780 238 N N -1.031 117.693 118.700 0.040 0.000 2.461 238 N HA 0.018 4.758 4.740 0.000 0.000 0.188 238 N C 1.330 176.937 175.510 0.161 0.000 1.134 238 N CA 1.020 54.144 53.050 0.123 0.000 0.878 238 N CB -0.797 37.798 38.487 0.180 0.000 0.972 238 N HN 0.206 nan 8.380 nan 0.000 0.456 239 G N 0.062 108.870 108.800 0.013 0.000 2.194 239 G HA2 -0.303 3.657 3.960 0.000 0.000 0.236 239 G HA3 -0.303 3.657 3.960 0.000 0.000 0.236 239 G C 0.013 174.699 174.900 -0.356 0.000 0.987 239 G CA 0.289 45.394 45.100 0.009 0.000 0.635 239 G HN 0.789 nan 8.290 nan 0.000 0.520 240 S N 0.264 115.440 115.700 -0.874 0.000 2.531 240 S HA 0.604 5.075 4.470 0.000 0.000 0.279 240 S C 0.054 174.303 174.600 -0.584 0.000 1.305 240 S CA -0.238 57.135 58.200 -1.377 0.000 1.058 240 S CB 1.358 63.707 63.200 -1.419 0.000 0.899 240 S HN 0.649 nan 8.310 nan 0.000 0.493 241 I N 3.088 123.394 120.570 -0.440 0.000 2.330 241 I HA 0.255 4.425 4.170 0.000 0.000 0.286 241 I C 0.152 176.234 176.117 -0.057 0.000 1.025 241 I CA -0.179 61.036 61.300 -0.143 0.000 1.197 241 I CB 1.141 39.123 38.000 -0.030 0.000 1.358 241 I HN 0.584 nan 8.210 nan 0.000 0.467 242 T N 5.366 119.918 114.554 -0.002 0.000 2.744 242 T HA 0.137 4.487 4.350 0.000 0.000 0.291 242 T C -0.435 174.265 174.700 0.001 0.000 0.957 242 T CA -0.418 61.680 62.100 -0.002 0.000 1.002 242 T CB 0.702 69.594 68.868 0.041 0.000 0.919 242 T HN 0.475 nan 8.240 nan 0.000 0.468 243 W N 3.783 124.943 121.300 -0.233 0.000 2.216 243 W HA 0.208 4.869 4.660 0.000 0.000 0.326 243 W C -1.260 174.975 176.519 -0.475 0.000 1.319 243 W CA -0.827 56.395 57.345 -0.205 0.000 1.213 243 W CB 0.480 29.863 29.460 -0.128 0.000 1.171 243 W HN 0.860 nan 8.180 nan 0.000 0.557 244 W N 4.723 125.518 121.300 -0.842 0.000 1.832 244 W HA 0.294 4.954 4.660 0.000 0.000 0.297 244 W C 0.660 176.791 176.519 -0.647 0.000 0.891 244 W CA -0.407 56.544 57.345 -0.658 0.000 2.000 244 W CB 0.311 29.315 29.460 -0.760 0.000 1.081 244 W HN 0.407 nan 8.180 nan 0.000 0.499 245 G N 0.470 108.712 108.800 -0.930 0.000 2.671 245 G HA2 0.665 4.625 3.960 0.000 0.000 0.275 245 G HA3 0.665 4.625 3.960 0.000 0.000 0.275 245 G C -0.363 174.690 174.900 0.255 0.000 1.368 245 G CA -0.537 44.405 45.100 -0.263 0.000 1.044 245 G HN 0.080 nan 8.290 nan 0.000 0.543 246 A N -0.390 122.651 122.820 0.367 0.000 2.351 246 A HA 0.467 4.787 4.320 0.000 0.000 0.257 246 A C 0.251 178.027 177.584 0.321 0.000 1.087 246 A CA -0.529 51.677 52.037 0.282 0.000 0.798 246 A CB 0.023 19.122 19.000 0.164 0.000 1.033 246 A HN 0.528 nan 8.150 nan 0.000 0.488 247 N N 0.549 119.347 118.700 0.163 0.000 2.411 247 N HA 0.168 4.908 4.740 0.000 0.000 0.265 247 N C -0.686 174.795 175.510 -0.049 0.000 1.266 247 N CA 0.728 53.802 53.050 0.040 0.000 0.889 247 N CB -0.015 38.465 38.487 -0.013 0.000 1.069 247 N HN 0.511 nan 8.380 nan 0.000 0.476 248 I N 1.647 122.127 120.570 -0.150 0.000 2.377 248 I HA 0.152 4.322 4.170 0.000 0.000 0.293 248 I C 0.596 176.586 176.117 -0.212 0.000 0.987 248 I CA -0.918 60.258 61.300 -0.206 0.000 1.185 248 I CB 1.237 39.066 38.000 -0.285 0.000 1.341 248 I HN 0.534 nan 8.210 nan 0.000 0.455 249 D N 5.154 125.451 120.400 -0.171 0.000 2.403 249 D HA 0.157 4.797 4.640 0.000 0.000 0.278 249 D C 0.785 176.995 176.300 -0.149 0.000 1.230 249 D CA -0.364 53.546 54.000 -0.151 0.000 1.062 249 D CB 0.551 41.281 40.800 -0.118 0.000 1.119 249 D HN 0.303 nan 8.370 nan 0.000 0.557 250 K N -1.240 119.087 120.400 -0.122 0.000 2.209 250 K HA -0.025 4.295 4.320 0.000 0.000 0.204 250 K C 0.211 176.752 176.600 -0.098 0.000 1.048 250 K CA 0.950 57.173 56.287 -0.106 0.000 0.940 250 K CB -0.467 31.982 32.500 -0.086 0.000 0.729 250 K HN 0.413 nan 8.250 nan 0.000 0.451 251 T N 4.225 118.720 114.554 -0.097 0.000 2.799 251 T HA 0.122 4.472 4.350 0.000 0.000 0.296 251 T C -2.386 172.255 174.700 -0.099 0.000 0.947 251 T CA -1.273 60.775 62.100 -0.086 0.000 1.141 251 T CB 0.987 69.807 68.868 -0.081 0.000 0.891 251 T HN 0.043 nan 8.240 nan 0.000 0.533 252 P HA 0.494 nan 4.420 nan 0.000 0.292 252 P C -0.883 176.387 177.300 -0.050 0.000 1.287 252 P CA -0.661 62.395 63.100 -0.074 0.000 0.800 252 P CB 0.570 32.238 31.700 -0.053 0.000 0.945 253 I N 1.960 122.505 120.570 -0.042 0.000 2.378 253 I HA 0.458 4.628 4.170 0.000 0.000 0.291 253 I C 0.619 176.803 176.117 0.113 0.000 0.992 253 I CA -1.009 60.298 61.300 0.013 0.000 1.154 253 I CB 1.554 39.506 38.000 -0.079 0.000 1.315 253 I HN 0.295 nan 8.210 nan 0.000 0.448 254 A N 4.230 127.119 122.820 0.116 0.000 2.545 254 A HA 0.422 4.742 4.320 0.000 0.000 0.253 254 A C 0.462 178.142 177.584 0.159 0.000 1.074 254 A CA 0.035 52.148 52.037 0.128 0.000 0.760 254 A CB -0.511 18.558 19.000 0.116 0.000 1.005 254 A HN 0.754 nan 8.150 nan 0.000 0.506 255 T N 2.057 116.677 114.554 0.110 0.000 2.770 255 T HA 0.747 5.098 4.350 0.000 0.000 0.283 255 T C -0.316 174.458 174.700 0.122 0.000 0.988 255 T CA -0.940 61.198 62.100 0.062 0.000 0.957 255 T CB 1.073 69.865 68.868 -0.125 0.000 0.930 255 T HN 0.631 nan 8.240 nan 0.000 0.443 256 R N 1.647 122.207 120.500 0.100 0.000 2.725 256 R HA 0.904 5.244 4.340 0.000 0.000 0.277 256 R C -0.126 176.203 176.300 0.048 0.000 0.987 256 R CA -0.731 55.386 56.100 0.028 0.000 0.901 256 R CB 2.199 32.505 30.300 0.009 0.000 1.207 256 R HN 1.175 nan 8.270 nan 0.000 0.463 257 G N 1.166 110.021 108.800 0.091 0.000 2.347 257 G HA2 0.118 4.079 3.960 0.000 0.000 0.303 257 G HA3 0.118 4.079 3.960 0.000 0.000 0.303 257 G C -1.879 173.149 174.900 0.214 0.000 1.481 257 G CA -0.918 44.274 45.100 0.153 0.000 0.914 257 G HN 0.353 nan 8.290 nan 0.000 0.638 258 N N -0.723 118.042 118.700 0.109 0.000 2.314 258 N HA 0.747 5.487 4.740 0.000 0.000 0.294 258 N C -0.029 175.512 175.510 0.051 0.000 1.029 258 N CA 0.273 53.346 53.050 0.039 0.000 0.845 258 N CB 2.181 40.670 38.487 0.003 0.000 1.321 258 N HN 1.008 nan 8.380 nan 0.000 0.481 259 G N 0.049 108.861 108.800 0.020 0.000 2.707 259 G HA2 0.503 4.464 3.960 0.000 0.000 0.299 259 G HA3 0.503 4.464 3.960 0.000 0.000 0.299 259 G C -1.012 173.912 174.900 0.040 0.000 1.442 259 G CA -0.392 44.733 45.100 0.041 0.000 1.009 259 G HN 0.384 nan 8.290 nan 0.000 0.515 260 S N 0.464 116.167 115.700 0.005 0.000 2.509 260 S HA 0.817 5.287 4.470 0.000 0.000 0.297 260 S C -0.951 173.635 174.600 -0.024 0.000 1.118 260 S CA -0.502 57.664 58.200 -0.056 0.000 1.074 260 S CB 1.044 64.156 63.200 -0.147 0.000 1.038 260 S HN 0.830 nan 8.310 nan 0.000 0.498 261 Y N -0.421 119.753 120.300 -0.211 0.000 2.609 261 Y HA 0.778 5.329 4.550 0.000 0.000 0.336 261 Y C -2.062 173.737 175.900 -0.169 0.000 1.129 261 Y CA -1.714 56.255 58.100 -0.217 0.000 1.040 261 Y CB 0.533 38.947 38.460 -0.077 0.000 1.310 261 Y HN 0.385 nan 8.280 nan 0.000 0.460 262 F N 3.012 123.004 119.950 0.071 0.000 2.420 262 F HA 0.530 5.057 4.527 0.000 0.000 0.342 262 F C 0.929 176.785 175.800 0.093 0.000 1.113 262 F CA -1.237 56.754 58.000 -0.013 0.000 1.059 262 F CB 1.371 40.373 39.000 0.003 0.000 1.128 262 F HN 0.606 nan 8.300 nan 0.000 0.475 263 I N 1.157 121.851 120.570 0.207 0.000 2.206 263 I HA -0.118 4.052 4.170 0.000 0.000 0.239 263 I C 1.249 177.442 176.117 0.127 0.000 1.078 263 I CA 0.830 62.238 61.300 0.181 0.000 1.367 263 I CB -0.168 37.883 38.000 0.084 0.000 1.078 263 I HN 0.468 nan 8.210 nan 0.000 0.413 264 K N 0.000 120.437 120.400 0.062 0.000 2.780 264 K HA 0.000 4.320 4.320 0.000 0.000 0.191 264 K CA 0.000 56.293 56.287 0.009 0.000 0.838 264 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543