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_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 2.327 122.882 120.570 -0.024 0.000 2.330 3 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 3 I C 0.283 176.356 176.117 -0.073 0.000 1.001 3 I CA -0.749 60.527 61.300 -0.040 0.000 1.193 3 I CB 1.544 39.507 38.000 -0.062 0.000 1.345 3 I HN 0.447 nan 8.210 nan 0.000 0.461 4 K N 6.014 126.371 120.400 -0.071 0.000 2.268 4 K HA 0.333 4.653 4.320 -0.000 0.000 0.276 4 K C -0.688 175.649 176.600 -0.438 0.000 1.080 4 K CA -0.406 55.751 56.287 -0.217 0.000 0.910 4 K CB 0.627 33.072 32.500 -0.092 0.000 1.163 4 K HN 0.556 nan 8.250 nan 0.000 0.465 5 N N 1.999 120.382 118.700 -0.529 0.000 2.518 5 N HA 0.245 4.985 4.740 -0.000 0.000 0.283 5 N C -0.141 174.976 175.510 -0.655 0.000 1.119 5 N CA -0.210 52.502 53.050 -0.562 0.000 0.983 5 N CB 0.676 38.498 38.487 -1.107 0.000 1.139 5 N HN 0.383 nan 8.380 nan 0.000 0.465 6 F N -0.932 119.125 119.950 0.177 0.000 2.347 6 F HA 0.140 4.667 4.527 -0.000 0.000 0.266 6 F C 1.275 177.123 175.800 0.080 0.000 0.884 6 F CA -0.245 57.838 58.000 0.138 0.000 1.123 6 F CB 0.152 39.189 39.000 0.061 0.000 1.098 6 F HN 0.264 nan 8.300 nan 0.000 0.803 7 T N 2.674 117.256 114.554 0.046 0.000 4.320 7 T HA 0.248 4.598 4.350 -0.000 0.000 0.221 7 T C -0.991 173.293 174.700 -0.693 0.000 0.896 7 T CA 0.583 62.518 62.100 -0.276 0.000 0.928 7 T CB -1.622 67.054 68.868 -0.319 0.000 1.369 7 T HN -0.096 nan 8.240 nan 0.000 0.836 8 F N 1.043 121.000 119.950 0.011 0.000 2.581 8 F HA 0.468 4.995 4.527 -0.000 0.000 0.311 8 F C 0.010 175.940 175.800 0.218 0.000 1.113 8 F CA -2.425 55.594 58.000 0.032 0.000 0.935 8 F CB 1.303 40.101 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 0.630 5.157 4.527 -0.000 0.000 0.346 9 F C -0.072 175.906 175.800 0.297 0.000 1.128 9 F CA -0.312 57.824 58.000 0.227 0.000 1.268 9 F CB 0.521 39.605 39.000 0.139 0.000 1.161 9 F HN 0.298 nan 8.300 nan 0.000 0.583 10 S N 4.726 120.485 115.700 0.099 0.000 2.498 10 S HA 0.291 4.761 4.470 -0.000 0.000 0.324 10 S C -1.901 172.674 174.600 -0.042 0.000 1.071 10 S CA -0.859 57.293 58.200 -0.081 0.000 1.113 10 S CB 1.498 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 0.160 31.859 31.700 -0.001 0.000 0.788 12 N N -1.144 117.526 118.700 -0.049 0.000 2.322 12 N HA 0.048 4.788 4.740 -0.000 0.000 0.194 12 N C -0.058 175.430 175.510 -0.037 0.000 1.126 12 N CA 0.291 53.316 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 -0.809 114.876 115.700 -0.024 0.000 3.521 13 S HA -0.153 4.317 4.470 -0.000 0.000 0.328 13 S C 1.204 175.787 174.600 -0.027 0.000 1.165 13 S CA 1.439 59.637 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 -3.941 110.565 114.554 -0.080 0.000 3.029 14 T HA 0.267 4.616 4.350 -0.000 0.000 0.256 14 T C 1.091 175.680 174.700 -0.185 0.000 0.914 14 T CA 0.329 62.371 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 -0.003 4.347 4.350 -0.000 0.000 0.200 15 E C -0.384 175.700 176.600 -0.860 0.000 1.015 15 E CA 1.543 57.515 56.400 -0.712 0.000 0.824 15 E CB -0.255 28.851 29.700 -0.989 0.000 0.762 15 E HN 0.632 nan 8.360 nan 0.000 0.454 16 F N 0.632 120.547 119.950 -0.059 0.000 2.449 16 F HA 0.341 4.867 4.527 -0.000 0.000 0.344 16 F C -2.263 173.569 175.800 0.054 0.000 1.180 16 F CA -2.753 55.220 58.000 -0.045 0.000 1.209 16 F CB 0.732 39.712 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 0.208 0.000 0.794 17 P CB 2.314 34.089 31.700 0.126 0.000 0.940 18 V N 3.488 123.588 119.914 0.310 0.000 2.384 18 V HA 0.705 4.825 4.120 -0.000 0.000 0.287 18 V C 0.319 176.462 176.094 0.082 0.000 1.020 18 V CA -0.213 62.246 62.300 0.264 0.000 0.850 18 V CB 0.851 32.805 31.823 0.218 0.000 0.987 18 V HN 0.736 nan 8.190 nan 0.000 0.436 19 G N 3.910 112.716 108.800 0.010 0.000 2.535 19 G HA2 0.384 4.344 3.960 -0.000 0.000 0.303 19 G HA3 0.384 4.344 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 0.223 115.924 115.700 0.001 0.000 2.370 20 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 20 S C 1.984 176.585 174.600 0.002 0.000 1.033 20 S CA 1.777 59.992 58.200 0.025 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 2.813 121.502 118.700 -0.018 0.000 2.216 21 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 21 N C 1.193 176.638 175.510 -0.110 0.000 1.017 21 N CA 1.571 54.608 53.050 -0.022 0.000 0.861 21 N CB -1.122 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 0.733 119.294 118.700 -0.231 0.000 2.142 22 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 22 N C 0.929 176.185 175.510 -0.423 0.000 1.023 22 N CA 1.320 54.086 53.050 -0.473 0.000 0.852 22 N CB -0.067 37.854 38.487 -0.942 0.000 0.998 22 N HN 0.178 nan 8.380 nan 0.000 0.424 23 D N -0.203 119.990 120.400 -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 -0.481 0.000 0.967 23 D CA 0.671 54.384 54.000 -0.478 0.000 0.840 23 D CB -0.560 40.031 40.800 -0.348 0.000 0.972 23 D HN 0.294 nan 8.370 nan 0.000 0.482 24 G N 0.760 109.477 108.800 -0.139 0.000 2.440 24 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 24 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 24 G C 1.646 176.532 174.900 -0.024 0.000 1.154 24 G CA 0.705 45.827 45.100 0.035 0.000 0.767 24 G HN 0.259 nan 8.290 nan 0.000 0.552 25 K N -0.447 119.902 120.400 -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 0.943 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 0.227 121.324 121.223 -0.209 0.000 2.017 26 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 26 L C 1.962 178.742 176.870 -0.151 0.000 1.073 26 L CA 1.761 56.460 54.840 -0.234 0.000 0.745 26 L CB -0.588 41.238 42.059 -0.389 0.000 0.894 26 L HN 0.089 nan 8.230 nan 0.000 0.432 27 Y N -0.470 119.798 120.300 -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 37.547 38.460 -0.044 0.000 0.983 27 Y HN 0.209 nan 8.280 nan 0.000 0.524 28 M N -1.172 118.464 119.600 0.060 0.000 2.159 28 M HA -0.261 4.219 4.480 -0.000 0.000 0.263 28 M C 2.053 178.336 176.300 -0.027 0.000 1.063 28 M CA 1.776 57.059 55.300 -0.029 0.000 1.110 28 M CB -0.366 32.161 32.600 -0.122 0.000 1.374 28 M HN 0.287 nan 8.290 nan 0.000 0.411 29 M N -0.432 119.156 119.600 -0.020 0.000 2.254 29 M HA -0.126 4.354 4.480 -0.000 0.000 0.265 29 M C 1.956 178.255 176.300 -0.003 0.000 1.066 29 M CA 1.255 56.546 55.300 -0.016 0.000 1.123 29 M CB -0.253 32.335 32.600 -0.020 0.000 1.388 29 M HN 0.232 nan 8.290 nan 0.000 0.425 30 L N -1.042 120.189 121.223 0.014 0.000 2.027 30 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 30 L C 2.623 179.501 176.870 0.013 0.000 1.074 30 L CA 1.437 56.291 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 -1.198 113.364 114.554 0.013 0.000 3.054 31 T HA 0.123 4.473 4.350 -0.000 0.000 0.259 31 T C 1.064 175.758 174.700 -0.011 0.000 1.092 31 T CA 0.765 62.863 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 2.487 111.279 108.800 -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 -0.155 174.730 174.900 -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 -1.029 118.546 119.600 -0.041 0.000 2.662 33 M HA 0.876 5.356 4.480 -0.000 0.000 0.310 33 M C -0.185 176.057 176.300 -0.097 0.000 1.204 33 M CA -0.914 54.352 55.300 -0.055 0.000 0.891 33 M CB 1.851 34.416 32.600 -0.057 0.000 1.732 33 M HN 0.131 nan 8.290 nan 0.000 0.467 34 D N 0.242 120.592 120.400 -0.083 0.000 2.627 34 D HA 0.263 4.903 4.640 -0.000 0.000 0.259 34 D C -0.109 176.102 176.300 -0.149 0.000 1.164 34 D CA -0.381 53.556 54.000 -0.105 0.000 1.087 34 D CB 0.158 40.969 40.800 0.017 0.000 1.217 34 D HN 0.692 nan 8.370 nan 0.000 0.630 35 Y N -1.046 119.278 120.300 0.041 0.000 2.529 35 Y HA 0.217 4.767 4.550 -0.000 0.000 0.290 35 Y C 1.947 177.881 175.900 0.056 0.000 1.177 35 Y CA 0.154 58.284 58.100 0.049 0.000 1.305 35 Y CB 0.123 38.610 38.460 0.044 0.000 1.047 35 Y HN 0.084 nan 8.280 nan 0.000 0.522 36 R N -1.366 119.228 120.500 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 0.456 56.629 56.100 0.120 0.000 1.032 36 R CB 0.384 30.742 30.300 0.096 0.000 0.980 36 R HN 0.011 nan 8.270 nan 0.000 0.497 37 T N 0.720 115.312 114.554 0.064 0.000 2.940 37 T HA 0.569 4.919 4.350 -0.000 0.000 0.288 37 T C -0.817 173.902 174.700 0.031 0.000 1.045 37 T CA -0.799 61.328 62.100 0.044 0.000 1.018 37 T CB 1.161 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 -0.152 120.429 120.570 0.019 0.000 3.264 38 I HA 0.721 4.891 4.170 -0.000 0.000 0.315 38 I C -1.356 174.733 176.117 -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 2.742 123.188 120.500 -0.090 0.000 2.388 39 R HA 0.512 4.852 4.340 -0.000 0.000 0.314 39 R C -0.743 175.460 176.300 -0.161 0.000 0.959 39 R CA -0.543 55.497 56.100 -0.100 0.000 0.851 39 R CB 1.554 31.805 30.300 -0.081 0.000 1.168 39 R HN 0.671 nan 8.270 nan 0.000 0.472 40 R N 2.458 122.863 120.500 -0.158 0.000 2.621 40 R HA 0.441 4.781 4.340 -0.000 0.000 0.292 40 R C -1.283 174.875 176.300 -0.237 0.000 0.969 40 R CA -0.735 55.236 56.100 -0.215 0.000 0.887 40 R CB 1.821 32.022 30.300 -0.165 0.000 1.180 40 R HN 0.376 nan 8.270 nan 0.000 0.450 41 K N 2.400 122.590 120.400 -0.350 0.000 2.565 41 K HA 0.280 4.600 4.320 -0.000 0.000 0.249 41 K C -1.643 174.539 176.600 -0.698 0.000 0.958 41 K CA -0.427 55.523 56.287 -0.563 0.000 0.806 41 K CB 1.463 33.471 32.500 -0.819 0.000 1.194 41 K HN 0.476 nan 8.250 nan 0.000 0.434 42 D N 4.793 124.898 120.400 -0.492 0.000 2.396 42 D HA 0.083 4.723 4.640 -0.000 0.000 0.225 42 D C 0.168 176.272 176.300 -0.326 0.000 1.121 42 D CA -0.104 53.712 54.000 -0.307 0.000 0.853 42 D CB 0.499 41.244 40.800 -0.091 0.000 1.043 42 D HN 0.631 nan 8.370 nan 0.000 0.500 43 W N 1.847 123.160 121.300 0.021 0.000 2.518 43 W HA -0.091 4.568 4.660 -0.000 0.000 0.273 43 W C 1.094 177.624 176.519 0.019 0.000 1.247 43 W CA -0.053 57.301 57.345 0.016 0.000 1.288 43 W CB 0.218 29.686 29.460 0.014 0.000 1.107 43 W HN 0.219 nan 8.180 nan 0.000 0.586 44 S N -1.060 114.757 115.700 0.196 0.000 2.619 44 S HA 0.488 4.958 4.470 -0.000 0.000 0.280 44 S C -0.449 174.199 174.600 0.080 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 4.110 119.837 115.700 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 -0.182 58.030 58.200 0.020 0.000 1.069 45 S CB -0.421 62.781 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 0.354 31.872 31.700 -0.302 0.000 0.888 47 L N 3.606 124.767 121.223 -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 -0.089 54.703 54.840 -0.079 0.000 0.825 47 L CB 0.250 42.282 42.059 -0.044 0.000 1.117 47 L HN 0.315 nan 8.230 nan 0.000 0.456 48 N N 1.351 120.002 118.700 -0.081 0.000 2.479 48 N HA 0.291 5.031 4.740 -0.000 0.000 0.261 48 N C -1.051 174.428 175.510 -0.052 0.000 0.979 48 N CA -0.365 52.638 53.050 -0.079 0.000 0.930 48 N CB 1.941 40.381 38.487 -0.078 0.000 1.172 48 N HN 0.480 nan 8.380 nan 0.000 0.499 49 T N 1.227 115.754 114.554 -0.045 0.000 2.963 49 T HA 0.568 4.918 4.350 -0.000 0.000 0.343 49 T C 0.856 175.541 174.700 -0.026 0.000 1.146 49 T CA -0.133 61.949 62.100 -0.029 0.000 1.016 49 T CB 1.013 69.868 68.868 -0.022 0.000 1.046 49 T HN 0.702 nan 8.240 nan 0.000 0.496 50 A N 3.445 126.251 122.820 -0.024 0.000 5.308 50 A HA -0.213 4.107 4.320 -0.000 0.000 0.321 50 A C 0.691 178.261 177.584 -0.023 0.000 1.849 50 A CA 0.932 52.957 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 0.721 nan 8.150 nan 0.000 0.384 51 L N 1.443 122.656 121.223 -0.017 0.000 2.998 51 L HA 0.304 4.644 4.340 -0.000 0.000 0.234 51 L C -0.031 176.831 176.870 -0.014 0.000 1.350 51 L CA -0.091 54.739 54.840 -0.016 0.000 1.202 51 L CB -0.739 41.314 42.059 -0.010 0.000 1.583 51 L HN 0.470 nan 8.230 nan 0.000 0.456 52 N N -0.154 118.532 118.700 -0.023 0.000 2.331 52 N HA 0.353 5.093 4.740 -0.000 0.000 0.280 52 N C -1.547 173.932 175.510 -0.052 0.000 1.155 52 N CA -0.330 52.706 53.050 -0.022 0.000 0.822 52 N CB 3.527 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 1.826 121.701 119.914 -0.066 0.000 2.409 53 V HA 0.285 4.405 4.120 -0.000 0.000 0.290 53 V C -0.716 175.265 176.094 -0.187 0.000 1.017 53 V CA -0.433 61.767 62.300 -0.167 0.000 0.841 53 V CB 1.390 33.069 31.823 -0.240 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.426 54 Q N 5.555 125.251 119.800 -0.173 0.000 2.331 54 Q HA 0.362 4.702 4.340 -0.000 0.000 0.257 54 Q C -1.604 174.316 176.000 -0.133 0.000 0.957 54 Q CA -0.634 55.121 55.803 -0.079 0.000 0.923 54 Q CB 1.023 29.749 28.738 -0.019 0.000 1.212 54 Q HN 0.806 nan 8.270 nan 0.000 0.443 55 Y N 3.231 123.569 120.300 0.064 0.000 2.600 55 Y HA 0.003 4.553 4.550 -0.000 0.000 0.351 55 Y C 1.822 177.760 175.900 0.064 0.000 1.042 55 Y CA 0.062 58.205 58.100 0.072 0.000 1.333 55 Y CB 0.674 39.194 38.460 0.100 0.000 1.172 55 Y HN 0.746 nan 8.280 nan 0.000 0.517 56 T N -1.054 113.588 114.554 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 1.688 63.858 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 0.862 119.672 118.700 0.184 0.000 2.793 57 N HA 0.278 5.018 4.740 -0.000 0.000 0.251 57 N C -2.105 173.574 175.510 0.281 0.000 1.308 57 N CA -0.319 52.871 53.050 0.233 0.000 0.781 57 N CB 1.401 40.035 38.487 0.245 0.000 1.439 57 N HN 0.279 nan 8.380 nan 0.000 0.562 58 T N 1.125 115.792 114.554 0.189 0.000 2.881 58 T HA 0.441 4.791 4.350 -0.000 0.000 0.291 58 T C -0.592 174.074 174.700 -0.056 0.000 0.990 58 T CA -0.440 61.682 62.100 0.036 0.000 0.976 58 T CB 1.036 69.918 68.868 0.024 0.000 0.970 58 T HN 0.223 nan 8.240 nan 0.000 0.438 59 S N 3.208 118.876 115.700 -0.052 0.000 2.480 59 S HA 0.662 5.132 4.470 -0.000 0.000 0.286 59 S C -0.177 174.173 174.600 -0.418 0.000 1.180 59 S CA -0.670 57.432 58.200 -0.164 0.000 1.075 59 S CB 0.339 63.733 63.200 0.324 0.000 0.996 59 S HN 0.539 nan 8.310 nan 0.000 0.487 60 I N 2.981 123.056 120.570 -0.825 0.000 2.582 60 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 60 I C -0.981 174.563 176.117 -0.956 0.000 1.066 60 I CA -0.598 60.145 61.300 -0.930 0.000 1.053 60 I CB 1.877 39.178 38.000 -1.166 0.000 1.241 60 I HN 0.480 nan 8.210 nan 0.000 0.421 61 I N 5.491 125.793 120.570 -0.447 0.000 2.388 61 I HA 0.517 4.687 4.170 -0.000 0.000 0.281 61 I C 0.041 176.086 176.117 -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 4.295 127.109 122.820 -0.009 0.000 2.273 62 A HA 0.673 4.993 4.320 -0.000 0.000 0.315 62 A C 0.952 178.626 177.584 0.149 0.000 1.256 62 A CA -0.070 52.035 52.037 0.114 0.000 0.851 62 A CB 0.751 19.905 19.000 0.257 0.000 1.172 62 A HN 1.061 nan 8.150 nan 0.000 0.508 63 G N 1.422 110.266 108.800 0.073 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 1.528 176.434 174.900 0.011 0.000 1.036 63 G CA 1.125 46.235 45.100 0.016 0.000 0.824 63 G HN 2.770 nan 8.290 nan 0.000 0.504 64 G N -1.764 107.046 108.800 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 0.429 175.443 174.900 0.191 0.000 0.976 64 G CA 0.818 45.979 45.100 0.102 0.000 0.655 64 G HN 1.073 nan 8.290 nan 0.000 0.533 65 R N -0.276 120.331 120.500 0.178 0.000 2.229 65 R HA 0.468 4.808 4.340 -0.000 0.000 0.332 65 R C -0.566 175.874 176.300 0.233 0.000 0.989 65 R CA -0.967 55.269 56.100 0.228 0.000 0.842 65 R CB 0.893 31.331 30.300 0.231 0.000 1.119 65 R HN 0.304 nan 8.270 nan 0.000 0.456 66 Y N 4.595 124.928 120.300 0.055 0.000 2.304 66 Y HA 0.432 4.982 4.550 -0.000 0.000 0.328 66 Y C -0.723 175.229 175.900 0.088 0.000 1.123 66 Y CA -0.678 57.381 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 1.878 121.394 119.950 -0.724 0.000 2.665 67 F HA 0.573 5.100 4.527 -0.000 0.000 0.308 67 F C -1.639 173.770 175.800 -0.652 0.000 1.112 67 F CA -1.251 56.419 58.000 -0.549 0.000 0.972 67 F CB 1.190 40.032 39.000 -0.264 0.000 1.295 67 F HN 0.386 nan 8.300 nan 0.000 0.440 68 E N 3.042 123.103 120.200 -0.231 0.000 2.179 68 E HA 0.566 4.916 4.350 -0.000 0.000 0.275 68 E C -1.291 175.317 176.600 0.014 0.000 0.945 68 E CA -0.965 55.348 56.400 -0.144 0.000 0.792 68 E CB 2.585 32.251 29.700 -0.055 0.000 1.125 68 E HN 0.631 nan 8.360 nan 0.000 0.397 69 L N 4.536 125.772 121.223 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 0.271 42.352 42.059 0.036 0.000 1.211 69 L HN 0.365 nan 8.230 nan 0.000 0.427 70 L N 4.527 125.804 121.223 0.090 0.000 2.313 70 L HA 0.354 4.694 4.340 -0.000 0.000 0.273 70 L C -0.008 176.914 176.870 0.087 0.000 1.028 70 L CA -0.468 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 1.068 119.831 118.700 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 -0.806 37.718 38.487 0.061 0.000 0.968 71 N HN 0.571 nan 8.380 nan 0.000 0.547 72 E N 0.559 120.846 120.200 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 -0.342 56.150 56.400 0.152 0.000 0.819 72 E CB 0.611 30.404 29.700 0.156 0.000 1.076 72 E HN 0.194 nan 8.360 nan 0.000 0.396 73 T N 3.406 118.033 114.554 0.123 0.000 2.817 73 T HA 0.409 4.759 4.350 -0.000 0.000 0.293 73 T C -0.373 174.397 174.700 0.116 0.000 0.964 73 T CA -0.664 61.493 62.100 0.096 0.000 1.085 73 T CB 1.042 69.940 68.868 0.050 0.000 0.921 73 T HN 0.219 nan 8.240 nan 0.000 0.502 74 V N 2.588 122.575 119.914 0.121 0.000 2.384 74 V HA 0.616 4.736 4.120 -0.000 0.000 0.287 74 V C 0.496 176.630 176.094 0.066 0.000 1.020 74 V CA -1.234 61.141 62.300 0.125 0.000 0.850 74 V CB 1.228 33.179 31.823 0.213 0.000 0.987 74 V HN 1.132 nan 8.190 nan 0.000 0.436 75 A N 6.377 129.229 122.820 0.055 0.000 2.440 75 A HA 0.680 5.000 4.320 -0.000 0.000 0.251 75 A C -0.433 177.169 177.584 0.030 0.000 1.089 75 A CA 0.040 52.098 52.037 0.034 0.000 0.779 75 A CB 0.049 19.068 19.000 0.032 0.000 1.022 75 A HN 0.798 nan 8.150 nan 0.000 0.492 76 L N 1.683 122.915 121.223 0.015 0.000 2.333 76 L HA 0.496 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 0.636 121.042 120.400 0.010 0.000 2.205 77 K HA 0.387 4.707 4.320 -0.000 0.000 0.279 77 K C 0.054 176.655 176.600 0.003 0.000 1.027 77 K CA -0.445 55.849 56.287 0.011 0.000 0.932 77 K CB 1.250 33.763 32.500 0.021 0.000 1.032 77 K HN 0.780 nan 8.250 nan 0.000 0.466 78 G N 2.902 111.703 108.800 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 -0.263 174.636 174.900 -0.001 0.000 1.277 78 G CA 0.077 45.176 45.100 -0.001 0.000 0.909 78 G HN 1.033 nan 8.290 nan 0.000 0.502 79 D N -0.589 119.807 120.400 -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 -0.812 114.884 115.700 -0.006 0.000 2.596 80 S HA 0.610 5.080 4.470 -0.000 0.000 0.270 80 S C -0.987 173.601 174.600 -0.020 0.000 1.155 80 S CA -0.693 57.507 58.200 0.001 0.000 0.827 80 S CB 1.778 64.988 63.200 0.017 0.000 1.130 80 S HN 0.164 nan 8.310 nan 0.000 0.467 81 V N 4.787 124.691 119.914 -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 -0.766 61.479 62.300 -0.091 0.000 0.938 81 V CB -0.102 31.665 31.823 -0.092 0.000 1.139 81 V HN 0.700 nan 8.190 nan 0.000 0.490 82 N N 3.291 121.912 118.700 -0.131 0.000 2.525 82 N HA 0.301 5.041 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 -0.016 52.993 53.050 -0.068 0.000 0.964 82 N CB 1.313 39.777 38.487 -0.039 0.000 1.126 82 N HN 0.510 nan 8.380 nan 0.000 0.452 83 Y N 1.561 121.844 120.300 -0.028 0.000 2.338 83 Y HA 0.328 4.878 4.550 -0.000 0.000 0.328 83 Y C 0.171 175.958 175.900 -0.189 0.000 0.965 83 Y CA -0.915 57.113 58.100 -0.119 0.000 1.208 83 Y CB 0.969 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 4.353 124.761 120.570 -0.270 0.000 2.379 84 I HA 0.144 4.313 4.170 -0.000 0.000 0.290 84 I C -0.096 175.696 176.117 -0.542 0.000 1.063 84 I CA -0.350 60.735 61.300 -0.358 0.000 1.351 84 I CB -0.444 37.268 38.000 -0.480 0.000 1.410 84 I HN 0.616 nan 8.210 nan 0.000 0.505 85 H N 3.658 122.715 119.070 -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 1.813 31.633 29.762 0.098 0.000 1.562 85 H HN 0.740 nan 8.280 nan 0.000 0.515 86 A N 2.945 126.054 122.820 0.482 0.000 2.249 86 A HA 0.322 4.642 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 -0.895 51.322 52.037 0.299 0.000 0.893 86 A CB -0.041 19.143 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 -1.072 174.408 175.510 -0.051 0.000 0.970 87 N CA -0.022 53.039 53.050 0.019 0.000 0.940 87 N CB 1.550 40.047 38.487 0.016 0.000 1.128 87 N HN 0.557 nan 8.380 nan 0.000 0.503 88 I N 1.158 121.713 120.570 -0.025 0.000 2.330 88 I HA 0.149 4.319 4.170 -0.000 0.000 0.286 88 I C -0.225 175.880 176.117 -0.020 0.000 1.025 88 I CA -0.562 60.712 61.300 -0.043 0.000 1.197 88 I CB 0.974 38.971 38.000 -0.006 0.000 1.358 88 I HN 0.230 nan 8.210 nan 0.000 0.467 89 D N 6.491 126.871 120.400 -0.032 0.000 2.461 89 D HA 0.323 4.963 4.640 -0.000 0.000 0.240 89 D C 0.761 177.051 176.300 -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 56.275 54.840 0.001 0.000 0.782 90 L CB -0.640 41.425 42.059 0.011 0.000 0.914 90 L HN 0.510 nan 8.230 nan 0.000 0.441 91 T N -3.378 111.173 114.554 -0.005 0.000 2.867 91 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 91 T C 1.147 175.844 174.700 -0.005 0.000 1.057 91 T CA 0.512 62.610 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 3.034 122.828 119.800 -0.010 0.000 2.664 92 Q HA 0.181 4.521 4.340 -0.000 0.000 0.223 92 Q C 1.473 177.467 176.000 -0.010 0.000 1.298 92 Q CA 0.377 56.173 55.803 -0.012 0.000 0.965 92 Q CB 0.216 28.942 28.738 -0.019 0.000 1.510 92 Q HN 0.770 nan 8.270 nan 0.000 0.567 93 T N -2.016 112.536 114.554 -0.003 0.000 2.833 93 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 93 T C 1.665 176.365 174.700 0.000 0.000 1.054 93 T CA 1.184 63.285 62.100 0.001 0.000 1.135 93 T CB 0.134 69.005 68.868 0.006 0.000 0.869 93 T HN 0.423 nan 8.240 nan 0.000 0.466 94 A N 2.273 125.091 122.820 -0.003 0.000 1.874 94 A HA 0.163 4.483 4.320 -0.000 0.000 0.214 94 A C 1.408 178.986 177.584 -0.011 0.000 1.189 94 A CA 0.523 52.558 52.037 -0.003 0.000 0.615 94 A CB -0.034 18.965 19.000 -0.002 0.000 0.830 94 A HN 0.565 nan 8.150 nan 0.000 0.443 95 N N -0.125 118.563 118.700 -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 -0.961 52.067 53.050 -0.036 0.000 0.799 95 N CB 1.688 40.156 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 0.559 177.783 177.300 -0.127 0.000 1.151 96 P CA 0.715 63.772 63.100 -0.071 0.000 0.828 96 P CB 0.626 32.296 31.700 -0.051 0.000 0.788 97 V N 1.596 121.384 119.914 -0.211 0.000 2.432 97 V HA 0.350 4.470 4.120 -0.000 0.000 0.275 97 V C 0.525 176.477 176.094 -0.238 0.000 1.043 97 V CA -0.221 61.867 62.300 -0.354 0.000 0.925 97 V CB 0.956 32.296 31.823 -0.805 0.000 0.985 97 V HN 0.246 nan 8.190 nan 0.000 0.466 98 S N 5.337 120.933 115.700 -0.173 0.000 2.549 98 S HA 0.833 5.303 4.470 -0.000 0.000 0.280 98 S C -1.101 173.484 174.600 -0.025 0.000 1.109 98 S CA -0.897 57.256 58.200 -0.078 0.000 0.905 98 S CB 1.719 64.894 63.200 -0.041 0.000 1.081 98 S HN 0.426 nan 8.310 nan 0.000 0.477 99 L N 2.172 123.414 121.223 0.032 0.000 2.334 99 L HA 0.839 5.179 4.340 -0.000 0.000 0.272 99 L C -0.171 176.766 176.870 0.111 0.000 1.020 99 L CA -0.575 54.332 54.840 0.112 0.000 0.812 99 L CB 2.139 44.293 42.059 0.159 0.000 1.264 99 L HN 1.030 nan 8.230 nan 0.000 0.439 100 S N 0.688 116.476 115.700 0.147 0.000 2.543 100 S HA 0.765 5.235 4.470 -0.000 0.000 0.271 100 S C -0.915 173.780 174.600 0.159 0.000 1.148 100 S CA -0.817 57.459 58.200 0.126 0.000 0.914 100 S CB 1.860 65.116 63.200 0.094 0.000 1.096 100 S HN 0.721 nan 8.310 nan 0.000 0.471 101 A N 2.440 125.333 122.820 0.122 0.000 2.253 101 A HA 0.690 5.010 4.320 -0.000 0.000 0.316 101 A C -0.015 177.653 177.584 0.141 0.000 1.327 101 A CA -0.527 51.582 52.037 0.121 0.000 0.917 101 A CB 0.061 19.104 19.000 0.072 0.000 1.162 101 A HN 0.835 nan 8.150 nan 0.000 0.535 102 E N 0.889 121.226 120.200 0.228 0.000 2.235 102 E HA 0.379 4.729 4.350 -0.000 0.000 0.265 102 E C 1.114 177.853 176.600 0.232 0.000 0.940 102 E CA -0.071 56.441 56.400 0.186 0.000 0.819 102 E CB 1.377 31.148 29.700 0.117 0.000 1.206 102 E HN 0.721 nan 8.360 nan 0.000 0.409 103 T N -1.071 113.569 114.554 0.144 0.000 2.708 103 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 103 T C 0.813 175.625 174.700 0.187 0.000 1.037 103 T CA 0.803 62.993 62.100 0.149 0.000 1.146 103 T CB 0.031 68.940 68.868 0.069 0.000 0.865 103 T HN 0.411 nan 8.240 nan 0.000 0.435 104 A N 0.786 123.601 122.820 -0.008 0.000 2.435 104 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 104 A C -0.451 176.799 177.584 -0.556 0.000 1.147 104 A CA -0.892 50.930 52.037 -0.358 0.000 0.775 104 A CB 0.898 19.778 19.000 -0.200 0.000 1.340 104 A HN 0.236 nan 8.150 nan 0.000 0.427 105 N N 1.733 119.911 118.700 -0.871 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 52.947 53.050 -0.373 0.000 0.951 105 N CB -0.060 38.222 38.487 -0.343 0.000 1.227 105 N HN 0.492 nan 8.380 nan 0.000 0.488 106 N N 1.868 120.577 118.700 0.016 0.000 2.671 106 N HA 0.039 4.779 4.740 -0.000 0.000 0.303 106 N C -0.720 174.750 175.510 -0.066 0.000 1.351 106 N CA -0.106 52.856 53.050 -0.146 0.000 0.991 106 N CB 0.356 38.658 38.487 -0.308 0.000 1.307 106 N HN 0.234 nan 8.380 nan 0.000 0.512 107 S N 1.577 117.335 115.700 0.097 0.000 2.430 107 S HA 0.021 4.491 4.470 -0.000 0.000 0.282 107 S C 1.469 176.104 174.600 0.059 0.000 1.186 107 S CA -0.596 57.680 58.200 0.126 0.000 1.060 107 S CB 0.393 63.679 63.200 0.145 0.000 0.966 107 S HN 0.532 nan 8.310 nan 0.000 0.501 108 N N 2.992 121.719 118.700 0.045 0.000 2.336 108 N HA 0.085 4.825 4.740 -0.000 0.000 0.177 108 N C 1.121 176.650 175.510 0.031 0.000 1.018 108 N CA 0.741 53.802 53.050 0.019 0.000 0.878 108 N CB -0.644 37.838 38.487 -0.007 0.000 0.997 108 N HN 0.730 nan 8.380 nan 0.000 0.433 109 G N -0.257 108.584 108.800 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 -0.381 174.507 174.900 -0.021 0.000 1.055 109 G CA 0.282 45.442 45.100 0.101 0.000 0.851 109 G HN 0.357 nan 8.290 nan 0.000 0.500 110 V N 0.903 120.764 119.914 -0.089 0.000 2.521 110 V HA 0.161 4.281 4.120 -0.000 0.000 0.286 110 V C 0.876 176.645 176.094 -0.540 0.000 1.034 110 V CA -0.184 61.990 62.300 -0.209 0.000 1.045 110 V CB 1.486 33.240 31.823 -0.115 0.000 0.974 110 V HN 0.428 nan 8.190 nan 0.000 0.480 111 D N 4.827 124.834 120.400 -0.654 0.000 2.367 111 D HA 0.093 4.733 4.640 -0.000 0.000 0.255 111 D C 1.048 177.078 176.300 -0.450 0.000 1.300 111 D CA -0.073 53.343 54.000 -0.973 0.000 0.959 111 D CB 0.715 41.223 40.800 -0.487 0.000 1.064 111 D HN 0.588 nan 8.370 nan 0.000 0.509 112 I N 0.986 121.355 120.570 -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 0.037 nan 8.210 nan 0.000 0.437 113 N N 1.893 120.663 118.700 0.116 0.000 2.331 113 N HA -0.082 4.658 4.740 -0.000 0.000 0.180 113 N C 1.203 176.750 175.510 0.063 0.000 1.019 113 N CA 1.138 54.258 53.050 0.116 0.000 0.881 113 N CB -0.253 38.342 38.487 0.179 0.000 0.972 113 N HN 0.596 nan 8.380 nan 0.000 0.435 114 N N -0.198 118.527 118.700 0.042 0.000 2.591 114 N HA 0.053 4.793 4.740 -0.000 0.000 0.200 114 N C 1.097 176.608 175.510 0.000 0.000 1.040 114 N CA 0.428 53.493 53.050 0.025 0.000 0.911 114 N CB 0.428 38.934 38.487 0.032 0.000 1.259 114 N HN 0.058 nan 8.380 nan 0.000 0.438 115 G N 0.482 109.263 108.800 -0.031 0.000 2.820 115 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 115 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 115 G C -0.277 174.598 174.900 -0.041 0.000 1.323 115 G CA -0.262 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 -1.802 113.877 115.700 -0.035 0.000 2.669 116 S HA 0.840 5.310 4.470 -0.000 0.000 0.270 116 S C 0.438 175.012 174.600 -0.045 0.000 1.225 116 S CA 0.318 58.500 58.200 -0.031 0.000 0.991 116 S CB 1.226 64.414 63.200 -0.021 0.000 0.987 116 S HN 2.468 nan 8.310 nan 0.000 0.552 117 G N -1.048 107.731 108.800 -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 -1.452 173.429 174.900 -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 0.521 120.418 119.914 -0.029 0.000 2.370 118 V HA 0.623 4.743 4.120 -0.000 0.000 0.283 118 V C 0.259 176.347 176.094 -0.010 0.000 1.023 118 V CA -0.698 61.591 62.300 -0.018 0.000 0.857 118 V CB 1.332 33.145 31.823 -0.018 0.000 0.985 118 V HN 0.982 nan 8.190 nan 0.000 0.443 119 L N 6.287 127.518 121.223 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 0.416 42.536 42.059 0.101 0.000 1.184 119 L HN 0.575 nan 8.230 nan 0.000 0.429 120 K N 4.601 125.047 120.400 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 -0.732 55.621 56.287 0.110 0.000 0.833 120 K CB 2.490 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 3.592 123.693 119.914 0.311 0.000 2.697 121 V HA 0.172 4.292 4.120 -0.000 0.000 0.300 121 V C -1.099 175.185 176.094 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 6.951 126.335 119.300 0.139 0.000 2.593 122 C HA 0.570 5.030 4.460 -0.000 0.000 0.409 122 C C 1.177 176.193 174.990 0.043 0.000 1.304 122 C CA 0.385 59.276 59.018 -0.211 0.000 2.007 122 C CB -0.381 27.155 27.740 -0.340 0.000 2.614 122 C HN 0.981 nan 8.230 nan 0.000 0.585 123 F N 1.244 121.140 119.950 -0.089 0.000 2.784 123 F HA 0.499 5.026 4.527 -0.000 0.000 0.316 123 F C -0.040 175.737 175.800 -0.038 0.000 1.026 123 F CA -0.355 57.614 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 0.918 121.003 120.400 -0.523 0.000 2.964 124 D HA 0.515 5.155 4.640 -0.000 0.000 0.234 124 D C -1.221 174.889 176.300 -0.316 0.000 1.223 124 D CA -0.232 53.583 54.000 -0.309 0.000 0.889 124 D CB 2.456 43.124 40.800 -0.221 0.000 1.609 124 D HN 0.145 nan 8.370 nan 0.000 0.523 125 I N 2.487 122.914 120.570 -0.238 0.000 2.330 125 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 125 I C -0.490 175.469 176.117 -0.264 0.000 1.001 125 I CA -0.964 60.126 61.300 -0.349 0.000 1.193 125 I CB 1.706 39.469 38.000 -0.395 0.000 1.345 125 I HN 0.016 nan 8.210 nan 0.000 0.461 126 V N 5.039 124.796 119.914 -0.262 0.000 2.334 126 V HA 0.302 4.422 4.120 -0.000 0.000 0.281 126 V C 0.185 176.179 176.094 -0.166 0.000 1.016 126 V CA -0.452 61.745 62.300 -0.172 0.000 0.832 126 V CB 1.400 33.148 31.823 -0.125 0.000 0.999 126 V HN 0.730 nan 8.190 nan 0.000 0.439 127 T N 4.215 118.689 114.554 -0.135 0.000 2.743 127 T HA 0.516 4.866 4.350 -0.000 0.000 0.293 127 T C 0.375 175.031 174.700 -0.073 0.000 0.945 127 T CA -0.306 61.731 62.100 -0.105 0.000 1.030 127 T CB 0.839 69.652 68.868 -0.092 0.000 0.912 127 T HN 0.882 nan 8.240 nan 0.000 0.483 128 T N -0.023 114.496 114.554 -0.058 0.000 2.930 128 T HA 0.794 5.144 4.350 -0.000 0.000 0.290 128 T C 0.255 174.938 174.700 -0.029 0.000 1.052 128 T CA -0.912 61.163 62.100 -0.042 0.000 1.017 128 T CB 1.743 70.589 68.868 -0.037 0.000 1.137 128 T HN 0.529 nan 8.240 nan 0.000 0.511 129 S N 0.028 115.713 115.700 -0.024 0.000 2.753 129 S HA 0.689 5.159 4.470 -0.000 0.000 0.302 129 S C 1.644 176.236 174.600 -0.014 0.000 1.104 129 S CA -0.325 57.865 58.200 -0.017 0.000 0.968 129 S CB 0.565 63.755 63.200 -0.017 0.000 1.278 129 S HN 1.099 nan 8.310 nan 0.000 0.549 130 G N 0.238 109.032 108.800 -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 1.395 46.491 45.100 -0.008 0.000 0.775 130 G HN 0.911 nan 8.290 nan 0.000 0.545 131 T N -2.107 112.440 114.554 -0.011 0.000 2.818 131 T HA 0.473 4.823 4.350 -0.000 0.000 0.246 131 T C 1.251 175.943 174.700 -0.014 0.000 1.036 131 T CA 1.064 63.157 62.100 -0.011 0.000 1.160 131 T CB 0.086 68.948 68.868 -0.011 0.000 0.869 131 T HN 0.494 nan 8.240 nan 0.000 0.419 132 G N 0.444 109.233 108.800 -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 -1.360 173.522 174.900 -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 1.369 121.261 119.914 -0.038 0.000 2.521 133 V HA 0.251 4.371 4.120 -0.000 0.000 0.286 133 V C 1.695 177.763 176.094 -0.043 0.000 1.034 133 V CA 0.921 63.193 62.300 -0.047 0.000 1.045 133 V CB 0.620 32.407 31.823 -0.060 0.000 0.974 133 V HN 1.027 nan 8.190 nan 0.000 0.480 134 T N 0.627 115.154 114.554 -0.044 0.000 3.004 134 T HA 0.154 4.504 4.350 -0.000 0.000 0.243 134 T C 0.652 175.327 174.700 -0.042 0.000 1.020 134 T CA 0.566 62.642 62.100 -0.038 0.000 1.145 134 T CB 0.249 69.096 68.868 -0.034 0.000 0.876 134 T HN 0.820 nan 8.240 nan 0.000 0.449 135 S N -0.428 115.240 115.700 -0.052 0.000 2.550 135 S HA 0.608 5.078 4.470 -0.000 0.000 0.270 135 S C -1.098 173.460 174.600 -0.070 0.000 1.145 135 S CA -0.751 57.416 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 0.916 115.430 114.554 -0.066 0.000 2.848 136 T HA 0.624 4.974 4.350 -0.000 0.000 0.285 136 T C -1.530 173.132 174.700 -0.063 0.000 0.995 136 T CA -0.538 61.517 62.100 -0.075 0.000 0.970 136 T CB 1.147 69.972 68.868 -0.071 0.000 0.976 136 T HN 0.795 nan 8.240 nan 0.000 0.441 137 K N 5.528 125.882 120.400 -0.077 0.000 2.507 137 K HA 0.583 4.903 4.320 -0.000 0.000 0.252 137 K C -2.822 173.747 176.600 -0.052 0.000 0.943 137 K CA -2.236 54.016 56.287 -0.059 0.000 0.808 137 K CB 1.828 34.290 32.500 -0.064 0.000 1.142 137 K HN 0.333 nan 8.250 nan 0.000 0.426 138 P HA 0.193 nan 4.420 nan 0.000 0.286 138 P C -0.194 177.109 177.300 0.005 0.000 1.261 138 P CA -0.624 62.477 63.100 0.001 0.000 0.821 138 P CB 0.703 32.418 31.700 0.025 0.000 1.013 139 I N 2.635 123.217 120.570 0.020 0.000 2.618 139 I HA -0.016 4.154 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 -0.176 61.144 61.300 0.033 0.000 1.425 139 I CB 0.605 38.635 38.000 0.050 0.000 1.383 139 I HN 0.198 nan 8.210 nan 0.000 0.562 140 V N 5.125 125.054 119.914 0.025 0.000 2.599 140 V HA 0.032 4.152 4.120 -0.000 0.000 0.300 140 V C 0.343 176.446 176.094 0.015 0.000 1.034 140 V CA -0.605 61.704 62.300 0.015 0.000 1.115 140 V CB -0.162 31.668 31.823 0.013 0.000 0.934 140 V HN 0.741 nan 8.190 nan 0.000 0.485 141 Q N 3.301 123.103 119.800 0.003 0.000 2.423 141 Q HA 0.306 4.646 4.340 -0.000 0.000 0.235 141 Q C 0.069 176.066 176.000 -0.005 0.000 1.100 141 Q CA -0.158 55.643 55.803 -0.004 0.000 0.908 141 Q CB 0.676 29.401 28.738 -0.021 0.000 1.312 141 Q HN 0.908 nan 8.270 nan 0.000 0.497 142 T N 1.492 116.047 114.554 0.002 0.000 2.814 142 T HA 0.164 4.514 4.350 -0.000 0.000 0.297 142 T C 0.235 174.932 174.700 -0.006 0.000 0.956 142 T CA -0.201 61.900 62.100 0.002 0.000 1.123 142 T CB 0.603 69.477 68.868 0.010 0.000 0.902 142 T HN 0.291 nan 8.240 nan 0.000 0.528 143 S N 3.007 118.703 115.700 -0.007 0.000 2.406 143 S HA 0.258 4.728 4.470 -0.000 0.000 0.224 143 S C 0.275 174.871 174.600 -0.006 0.000 1.426 143 S CA -0.819 57.375 58.200 -0.010 0.000 1.179 143 S CB 0.467 63.660 63.200 -0.012 0.000 1.042 143 S HN 0.715 nan 8.310 nan 0.000 0.479 144 T N 4.351 118.902 114.554 -0.005 0.000 2.769 144 T HA 0.405 4.755 4.350 -0.000 0.000 0.293 144 T C -0.048 174.649 174.700 -0.003 0.000 0.931 144 T CA 0.066 62.165 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 2.327 123.548 121.223 -0.003 0.000 2.350 145 L HA 0.465 4.805 4.340 -0.000 0.000 0.260 145 L C 1.092 177.961 176.870 -0.002 0.000 1.015 145 L CA -0.922 53.917 54.840 -0.003 0.000 0.821 145 L CB 2.033 44.090 42.059 -0.005 0.000 1.370 145 L HN 0.415 nan 8.230 nan 0.000 0.416 146 D N -0.290 120.110 120.400 -0.001 0.000 2.214 146 D HA 0.022 4.662 4.640 -0.000 0.000 0.217 146 D C 0.145 176.444 176.300 -0.003 0.000 0.973 146 D CA 0.947 54.947 54.000 -0.001 0.000 0.880 146 D CB 0.797 41.598 40.800 0.001 0.000 1.031 146 D HN 0.323 nan 8.370 nan 0.000 0.468 147 S N -0.865 114.833 115.700 -0.004 0.000 2.536 147 S HA 0.602 5.072 4.470 -0.000 0.000 0.271 147 S C -1.293 173.303 174.600 -0.007 0.000 1.134 147 S CA -0.718 57.478 58.200 -0.006 0.000 0.897 147 S CB 0.822 64.019 63.200 -0.006 0.000 1.094 147 S HN 0.075 nan 8.310 nan 0.000 0.473 148 I N 2.895 123.460 120.570 -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 6.131 121.825 115.700 -0.011 0.000 2.474 149 S HA 0.559 5.029 4.470 -0.000 0.000 0.320 149 S C -0.862 173.730 174.600 -0.012 0.000 1.067 149 S CA -0.453 57.739 58.200 -0.012 0.000 1.127 149 S CB 0.691 63.885 63.200 -0.011 0.000 0.971 149 S HN 0.428 nan 8.310 nan 0.000 0.472 150 V N 5.530 125.436 119.914 -0.013 0.000 2.864 150 V HA 0.547 4.667 4.120 -0.000 0.000 0.314 150 V C 0.250 176.336 176.094 -0.014 0.000 1.073 150 V CA -0.682 61.610 62.300 -0.013 0.000 0.956 150 V CB 2.137 33.952 31.823 -0.013 0.000 1.023 150 V HN 0.935 nan 8.190 nan 0.000 0.435 151 N N 2.121 120.813 118.700 -0.013 0.000 2.240 151 N HA 0.124 4.864 4.740 -0.000 0.000 0.187 151 N C -0.263 175.239 175.510 -0.013 0.000 1.042 151 N CA 0.833 53.875 53.050 -0.013 0.000 0.861 151 N CB 0.275 38.755 38.487 -0.011 0.000 1.026 151 N HN 0.713 nan 8.380 nan 0.000 0.441 152 D N -0.031 120.362 120.400 -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 53.738 54.000 -0.012 0.000 0.873 152 D CB 3.020 43.814 40.800 -0.010 0.000 1.515 152 D HN -0.057 nan 8.370 nan 0.000 0.468 153 M N 0.527 120.120 119.600 -0.011 0.000 2.484 153 M HA 0.309 4.789 4.480 -0.000 0.000 0.289 153 M C -1.650 174.644 176.300 -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 0.549 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 1.451 70.315 68.868 -0.007 0.000 0.967 154 T HN 0.390 nan 8.240 nan 0.000 0.441 155 V N 3.412 123.322 119.914 -0.007 0.000 2.384 155 V HA 0.351 4.471 4.120 -0.000 0.000 0.287 155 V C 1.233 177.324 176.094 -0.005 0.000 1.020 155 V CA -0.476 61.821 62.300 -0.006 0.000 0.850 155 V CB 1.555 33.375 31.823 -0.006 0.000 0.987 155 V HN 1.069 nan 8.190 nan 0.000 0.436 156 S N 2.880 118.577 115.700 -0.006 0.000 2.470 156 S HA 0.129 4.599 4.470 -0.000 0.000 0.222 156 S C 1.343 175.940 174.600 -0.004 0.000 1.024 156 S CA 0.510 58.707 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 0.820 109.617 108.800 -0.004 0.000 2.543 157 G HA2 0.618 4.578 3.960 -0.000 0.000 0.221 157 G HA3 0.618 4.578 3.960 -0.000 0.000 0.221 157 G C -0.172 174.728 174.900 -0.001 0.000 1.902 157 G CA 0.111 45.210 45.100 -0.002 0.000 0.838 157 G HN 0.498 nan 8.290 nan 0.000 0.650 158 S N -1.530 114.170 115.700 -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 -0.515 57.686 58.200 0.000 0.000 0.824 158 S CB 1.505 64.706 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 1.689 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 -0.520 175.779 176.300 -0.002 0.000 1.103 160 D CA -0.388 53.613 54.000 0.001 0.000 0.886 160 D CB 0.851 41.653 40.800 0.004 0.000 1.025 160 D HN 0.297 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 -2.267 173.822 176.094 -0.008 0.000 1.048 161 V CA -2.060 60.235 62.300 -0.009 0.000 0.964 161 V CB 0.990 32.806 31.823 -0.013 0.000 1.004 161 V HN 0.367 nan 8.190 nan 0.000 0.466 162 P HA 0.300 nan 4.420 nan 0.000 0.267 162 P C -0.619 176.674 177.300 -0.013 0.000 1.205 162 P CA 0.051 63.145 63.100 -0.009 0.000 0.765 162 P CB 0.730 32.422 31.700 -0.014 0.000 0.828 163 V N 4.433 124.349 119.914 0.003 0.000 2.483 163 V HA 0.364 4.484 4.120 -0.000 0.000 0.295 163 V C 0.165 176.282 176.094 0.039 0.000 1.035 163 V CA -0.422 61.887 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 2.124 121.963 119.800 0.066 0.000 2.304 164 Q HA 0.512 4.852 4.340 -0.000 0.000 0.270 164 Q C -0.743 175.472 176.000 0.359 0.000 1.035 164 Q CA -0.513 55.395 55.803 0.175 0.000 0.781 164 Q CB 2.709 31.503 28.738 0.094 0.000 1.261 164 Q HN 0.963 nan 8.270 nan 0.000 0.444 165 T N -0.029 114.697 114.554 0.287 0.000 2.895 165 T HA 0.794 5.144 4.350 -0.000 0.000 0.283 165 T C -0.635 174.077 174.700 0.020 0.000 1.014 165 T CA -0.770 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 1.533 122.637 121.223 -0.198 0.000 2.482 166 L HA 0.631 4.971 4.340 -0.000 0.000 0.263 166 L C -0.898 175.835 176.870 -0.228 0.000 0.957 166 L CA -0.239 54.356 54.840 -0.407 0.000 0.836 166 L CB 2.731 44.090 42.059 -1.166 0.000 1.324 166 L HN 0.941 nan 8.230 nan 0.000 0.406 167 T N 3.526 117.993 114.554 -0.146 0.000 3.064 167 T HA 0.439 4.789 4.350 -0.000 0.000 0.367 167 T C -0.764 173.907 174.700 -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 69.662 68.868 -0.039 0.000 1.074 167 T HN 0.232 nan 8.240 nan 0.000 0.519 168 V N 3.476 123.366 119.914 -0.040 0.000 2.406 168 V HA 0.253 4.373 4.120 -0.000 0.000 0.272 168 V C 0.419 176.538 176.094 0.042 0.000 1.043 168 V CA -0.724 61.576 62.300 0.001 0.000 0.915 168 V CB 1.179 33.004 31.823 0.003 0.000 0.988 168 V HN 0.670 nan 8.190 nan 0.000 0.466 169 E N 4.089 124.320 120.200 0.052 0.000 1.893 169 E HA 0.242 4.592 4.350 -0.000 0.000 0.269 169 E C 1.140 177.792 176.600 0.086 0.000 1.129 169 E CA 0.005 56.444 56.400 0.066 0.000 0.904 169 E CB 1.236 30.966 29.700 0.050 0.000 1.077 169 E HN 0.770 nan 8.360 nan 0.000 0.407 170 A N 3.010 125.889 122.820 0.098 0.000 2.032 170 A HA 0.033 4.353 4.320 -0.000 0.000 0.221 170 A C 1.189 178.836 177.584 0.104 0.000 1.165 170 A CA 1.402 53.506 52.037 0.112 0.000 0.645 170 A CB -0.340 18.737 19.000 0.129 0.000 0.807 170 A HN 0.757 nan 8.150 nan 0.000 0.453 171 G N -2.548 106.297 108.800 0.074 0.000 2.541 171 G HA2 0.059 4.019 3.960 -0.000 0.000 0.686 171 G HA3 0.059 4.019 3.960 -0.000 0.000 0.686 171 G C 0.059 174.957 174.900 -0.005 0.000 1.286 171 G CA -0.043 45.084 45.100 0.044 0.000 0.894 171 G HN 0.761 nan 8.290 nan 0.000 0.575 172 N N -0.912 117.764 118.700 -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 3.233 56.221 53.050 -0.103 0.000 0.934 172 N CB -1.027 37.348 38.487 -0.186 0.000 1.115 172 N HN 2.649 nan 8.380 nan 0.000 0.593 173 G N -0.499 108.272 108.800 -0.049 0.000 2.183 173 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.168 173 G HA3 -0.156 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 0.124 45.209 45.100 -0.026 0.000 0.677 173 G HN 0.345 nan 8.290 nan 0.000 0.498 174 L N 1.202 122.443 121.223 0.029 0.000 2.307 174 L HA 0.819 5.159 4.340 -0.000 0.000 0.282 174 L C 0.021 176.972 176.870 0.136 0.000 1.051 174 L CA -0.563 54.338 54.840 0.101 0.000 0.804 174 L CB 1.666 43.801 42.059 0.128 0.000 1.197 174 L HN 0.259 nan 8.230 nan 0.000 0.431 175 Q N 4.596 124.510 119.800 0.190 0.000 2.353 175 Q HA 0.613 4.953 4.340 -0.000 0.000 0.268 175 Q C -1.960 174.172 176.000 0.221 0.000 1.045 175 Q CA -0.721 55.193 55.803 0.186 0.000 0.811 175 Q CB 1.700 30.553 28.738 0.192 0.000 1.305 175 Q HN 0.725 nan 8.270 nan 0.000 0.447 176 L N 2.663 123.968 121.223 0.137 0.000 2.362 176 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 176 L C -0.495 176.415 176.870 0.068 0.000 0.998 176 L CA -0.776 54.100 54.840 0.060 0.000 0.820 176 L CB 2.044 44.094 42.059 -0.015 0.000 1.270 176 L HN 0.475 nan 8.230 nan 0.000 0.415 177 Q N 4.082 123.942 119.800 0.100 0.000 2.425 177 Q HA 0.463 4.803 4.340 -0.000 0.000 0.254 177 Q C -1.429 174.602 176.000 0.052 0.000 1.032 177 Q CA -0.686 55.177 55.803 0.101 0.000 0.798 177 Q CB 1.481 30.356 28.738 0.229 0.000 1.210 177 Q HN 0.516 nan 8.270 nan 0.000 0.491 178 L N 2.271 123.502 121.223 0.013 0.000 2.325 178 L HA 0.536 4.876 4.340 -0.000 0.000 0.279 178 L C 0.175 177.152 176.870 0.178 0.000 1.054 178 L CA -0.066 54.828 54.840 0.089 0.000 0.804 178 L CB 1.844 43.947 42.059 0.073 0.000 1.200 178 L HN 0.376 nan 8.230 nan 0.000 0.436 179 T N 2.260 116.943 114.554 0.214 0.000 3.008 179 T HA 0.261 4.611 4.350 -0.000 0.000 0.328 179 T C -0.498 174.280 174.700 0.130 0.000 1.020 179 T CA -0.724 61.489 62.100 0.189 0.000 1.043 179 T CB 0.769 69.697 68.868 0.099 0.000 1.010 179 T HN 0.393 nan 8.240 nan 0.000 0.466 180 K N 3.398 123.869 120.400 0.119 0.000 2.234 180 K HA 0.415 4.735 4.320 -0.000 0.000 0.277 180 K C -0.699 175.844 176.600 -0.094 0.000 1.038 180 K CA -0.621 55.591 56.287 -0.125 0.000 0.888 180 K CB 0.609 32.785 32.500 -0.540 0.000 1.091 180 K HN 0.411 nan 8.250 nan 0.000 0.467 181 K N 3.183 123.535 120.400 -0.080 0.000 2.345 181 K HA 0.145 4.465 4.320 -0.000 0.000 0.255 181 K C -0.380 176.186 176.600 -0.057 0.000 0.934 181 K CA -0.750 55.507 56.287 -0.050 0.000 0.801 181 K CB 1.315 33.803 32.500 -0.022 0.000 1.137 181 K HN 0.801 nan 8.250 nan 0.000 0.424 182 N N 2.515 121.184 118.700 -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 53.964 53.050 -0.051 0.000 0.724 182 N CB -1.109 37.356 38.487 -0.038 0.000 1.090 182 N HN 0.945 nan 8.380 nan 0.000 0.558 183 N N -1.760 116.880 118.700 -0.100 0.000 2.693 183 N HA -0.277 4.463 4.740 -0.000 0.000 0.249 183 N C 0.035 175.482 175.510 -0.106 0.000 1.119 183 N CA 1.531 54.505 53.050 -0.125 0.000 0.717 183 N CB -0.632 37.797 38.487 -0.096 0.000 1.071 183 N HN 0.793 nan 8.380 nan 0.000 0.555 184 D N -0.677 119.668 120.400 -0.091 0.000 3.018 184 D HA 0.138 4.778 4.640 -0.000 0.000 0.198 184 D C -0.094 176.201 176.300 -0.009 0.000 1.474 184 D CA -0.211 53.765 54.000 -0.040 0.000 1.429 184 D CB 0.084 40.857 40.800 -0.044 0.000 1.289 184 D HN 0.068 nan 8.370 nan 0.000 0.310 185 L N 2.506 123.743 121.223 0.022 0.000 2.319 185 L HA 0.512 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 -0.129 54.701 54.840 -0.017 0.000 0.828 185 L CB 1.168 43.272 42.059 0.075 0.000 1.150 185 L HN 0.005 nan 8.230 nan 0.000 0.442 186 V N 6.694 126.377 119.914 -0.385 0.000 2.588 186 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 186 V C -0.082 175.862 176.094 -0.250 0.000 1.042 186 V CA -0.569 61.518 62.300 -0.355 0.000 0.877 186 V CB 1.698 33.209 31.823 -0.520 0.000 0.996 186 V HN 0.564 nan 8.190 nan 0.000 0.425 187 I N 4.537 125.063 120.570 -0.073 0.000 2.354 187 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 187 I C -0.398 175.727 176.117 0.014 0.000 1.007 187 I CA -0.708 60.577 61.300 -0.026 0.000 1.167 187 I CB 1.811 39.798 38.000 -0.022 0.000 1.320 187 I HN 0.316 nan 8.210 nan 0.000 0.458 188 V N 7.322 127.237 119.914 0.002 0.000 2.461 188 V HA 0.336 4.456 4.120 -0.000 0.000 0.275 188 V C 0.356 176.315 176.094 -0.226 0.000 1.047 188 V CA -0.490 61.752 62.300 -0.098 0.000 0.955 188 V CB 0.962 32.691 31.823 -0.156 0.000 0.988 188 V HN 0.650 nan 8.190 nan 0.000 0.471 189 R N 4.139 124.537 120.500 -0.171 0.000 2.265 189 R HA 0.486 4.826 4.340 -0.000 0.000 0.328 189 R C -1.149 174.986 176.300 -0.275 0.000 0.969 189 R CA -0.399 55.603 56.100 -0.164 0.000 0.832 189 R CB 1.216 31.571 30.300 0.091 0.000 1.139 189 R HN 0.520 nan 8.270 nan 0.000 0.457 190 F N 3.504 123.307 119.950 -0.246 0.000 2.427 190 F HA 0.334 4.861 4.527 -0.000 0.000 0.352 190 F C 0.120 175.614 175.800 -0.510 0.000 1.100 190 F CA 0.331 58.229 58.000 -0.170 0.000 1.191 190 F CB 0.450 39.455 39.000 0.009 0.000 1.128 190 F HN 0.315 nan 8.300 nan 0.000 0.533 191 F N 0.314 120.429 119.950 0.275 0.000 2.662 191 F HA 0.733 5.260 4.527 -0.000 0.000 0.312 191 F C 0.518 176.403 175.800 0.141 0.000 1.113 191 F CA -0.668 57.434 58.000 0.171 0.000 0.951 191 F CB 1.616 40.680 39.000 0.107 0.000 1.344 191 F HN 0.717 nan 8.300 nan 0.000 0.462 192 G N 0.741 109.734 108.800 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 -1.203 173.771 174.900 0.124 0.000 1.271 192 G CA -0.498 44.709 45.100 0.180 0.000 0.944 192 G HN 0.994 nan 8.290 nan 0.000 0.568 193 S N -0.968 114.772 115.700 0.067 0.000 2.680 193 S HA 0.505 4.975 4.470 -0.000 0.000 0.262 193 S C -0.323 174.259 174.600 -0.030 0.000 1.138 193 S CA 0.156 58.374 58.200 0.030 0.000 1.072 193 S CB 1.609 64.826 63.200 0.028 0.000 1.097 193 S HN 1.616 nan 8.310 nan 0.000 0.468 194 V N 4.404 124.272 119.914 -0.078 0.000 2.614 194 V HA 0.735 4.855 4.120 -0.000 0.000 0.291 194 V C -0.097 175.866 176.094 -0.218 0.000 1.049 194 V CA 0.428 62.611 62.300 -0.195 0.000 1.038 194 V CB 1.138 32.741 31.823 -0.367 0.000 0.980 194 V HN 1.011 nan 8.190 nan 0.000 0.481 195 S N 3.498 119.055 115.700 -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 64.358 63.200 -0.147 0.000 1.105 195 S HN 1.014 nan 8.310 nan 0.000 0.470 196 N N -0.411 118.139 118.700 -0.251 0.000 2.648 196 N HA -0.146 4.594 4.740 -0.000 0.000 0.265 196 N C -1.270 174.043 175.510 -0.327 0.000 1.100 196 N CA 0.929 53.826 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 0.032 120.355 120.570 -0.411 0.000 2.752 197 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 197 I C -0.975 174.884 176.117 -0.430 0.000 1.219 197 I CA -0.338 60.662 61.300 -0.500 0.000 1.030 197 I CB 1.941 39.494 38.000 -0.744 0.000 1.259 197 I HN 0.176 nan 8.210 nan 0.000 0.423 198 Q N 4.464 124.054 119.800 -0.350 0.000 2.297 198 Q HA 0.506 4.846 4.340 -0.000 0.000 0.269 198 Q C -1.026 175.083 176.000 0.181 0.000 1.051 198 Q CA -1.197 54.509 55.803 -0.162 0.000 0.869 198 Q CB 1.889 30.371 28.738 -0.426 0.000 1.346 198 Q HN 0.507 nan 8.270 nan 0.000 0.457 199 K N -0.345 120.191 120.400 0.225 0.000 2.412 199 K HA 0.334 4.654 4.320 -0.000 0.000 0.281 199 K C 0.556 177.082 176.600 -0.124 0.000 1.027 199 K CA 0.458 56.826 56.287 0.135 0.000 0.989 199 K CB 0.222 32.817 32.500 0.158 0.000 0.935 199 K HN 0.829 nan 8.250 nan 0.000 0.475 200 G N 2.365 110.667 108.800 -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 -0.104 44.217 45.100 -1.298 0.000 0.641 200 G HN 0.693 nan 8.290 nan 0.000 0.533 201 W N 1.000 122.086 121.300 -0.358 0.000 2.365 201 W HA 0.629 5.289 4.660 -0.000 0.000 0.316 201 W C 0.603 177.048 176.519 -0.124 0.000 1.164 201 W CA -0.747 56.494 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 2.658 121.408 118.700 0.084 0.000 2.492 202 N HA 0.149 4.889 4.740 -0.000 0.000 0.260 202 N C -0.272 175.326 175.510 0.146 0.000 1.215 202 N CA 0.038 53.130 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 2.474 122.139 119.600 0.108 0.000 2.146 203 M HA 0.056 4.536 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 -0.349 55.017 55.300 0.109 0.000 1.115 203 M CB 1.067 33.726 32.600 0.098 0.000 1.657 203 M HN 0.787 nan 8.290 nan 0.000 0.471 204 S N 2.665 118.439 115.700 0.123 0.000 2.381 204 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 204 S C 1.154 175.840 174.600 0.142 0.000 1.052 204 S CA 1.190 59.463 58.200 0.123 0.000 1.068 204 S CB -1.045 62.191 63.200 0.060 0.000 0.918 204 S HN 0.872 nan 8.310 nan 0.000 0.448 205 G N 1.301 110.179 108.800 0.131 0.000 2.468 205 G HA2 0.409 4.369 3.960 -0.000 0.000 0.264 205 G HA3 0.409 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 0.437 nan 8.290 nan 0.000 0.543 206 T N 0.155 114.813 114.554 0.175 0.000 2.937 206 T HA 0.111 4.461 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 0.336 62.559 62.100 0.205 0.000 1.131 206 T CB 0.528 69.465 68.868 0.115 0.000 1.000 206 T HN 0.308 nan 8.240 nan 0.000 0.549 207 W N 1.201 122.518 121.300 0.029 0.000 2.436 207 W HA 0.485 5.145 4.660 -0.000 0.000 0.347 207 W C -0.365 176.175 176.519 0.034 0.000 1.136 207 W CA -1.318 56.050 57.345 0.037 0.000 1.286 207 W CB 0.345 29.828 29.460 0.039 0.000 1.253 207 W HN 0.328 nan 8.180 nan 0.000 0.617 208 V N 3.205 123.245 119.914 0.210 0.000 2.585 208 V HA -0.076 4.044 4.120 -0.000 0.000 0.296 208 V C -0.037 176.169 176.094 0.186 0.000 1.035 208 V CA -0.328 62.057 62.300 0.141 0.000 1.084 208 V CB -0.309 31.572 31.823 0.098 0.000 0.953 208 V HN 0.348 nan 8.190 nan 0.000 0.483 209 D N 3.143 123.635 120.400 0.152 0.000 2.423 209 D HA 0.100 4.740 4.640 -0.000 0.000 0.238 209 D C 1.180 177.622 176.300 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 41.360 40.800 0.147 0.000 1.199 209 D HN 0.458 nan 8.370 nan 0.000 0.438 210 R N 1.937 122.554 120.500 0.194 0.000 2.119 210 R HA -0.142 4.198 4.340 -0.000 0.000 0.246 210 R C -0.858 175.546 176.300 0.174 0.000 1.146 210 R CA 1.388 57.589 56.100 0.168 0.000 0.962 210 R CB -0.716 29.658 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 0.181 177.483 177.300 0.003 0.000 1.158 211 P CA 1.142 64.300 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 -1.252 118.757 119.950 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 39.259 39.000 0.129 0.000 1.073 212 F HN -0.390 nan 8.300 nan 0.000 0.586 213 R N 2.434 123.103 120.500 0.281 0.000 2.442 213 R HA 0.152 4.492 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 -1.415 54.805 56.100 0.201 0.000 1.022 213 R CB -0.108 30.283 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 -0.326 177.039 177.300 0.109 0.000 1.272 214 P CA -0.350 62.863 63.100 0.188 0.000 0.819 214 P CB 1.000 32.798 31.700 0.164 0.000 1.122 215 A N 0.486 123.370 122.820 0.106 0.000 1.929 215 A HA 0.297 4.617 4.320 -0.000 0.000 0.216 215 A C 1.203 178.819 177.584 0.053 0.000 1.176 215 A CA 1.721 53.800 52.037 0.071 0.000 0.628 215 A CB -0.999 18.041 19.000 0.066 0.000 0.816 215 A HN 0.732 nan 8.150 nan 0.000 0.444 216 A N -1.497 121.354 122.820 0.052 0.000 2.435 216 A HA 0.588 4.908 4.320 -0.000 0.000 0.296 216 A C -0.209 177.378 177.584 0.004 0.000 1.147 216 A CA -0.205 51.848 52.037 0.027 0.000 0.775 216 A CB 0.731 19.748 19.000 0.029 0.000 1.340 216 A HN 0.924 nan 8.150 nan 0.000 0.427 217 V N 1.714 121.621 119.914 -0.013 0.000 2.458 217 V HA 0.158 4.278 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 0.351 62.631 62.300 -0.034 0.000 1.091 217 V CB 0.300 32.110 31.823 -0.023 0.000 0.960 217 V HN 0.710 nan 8.190 nan 0.000 0.476 218 Q N 5.112 124.854 119.800 -0.096 0.000 2.340 218 Q HA 0.378 4.718 4.340 -0.000 0.000 0.259 218 Q C -0.206 175.750 176.000 -0.073 0.000 0.964 218 Q CA -0.081 55.651 55.803 -0.119 0.000 0.900 218 Q CB 1.630 30.197 28.738 -0.286 0.000 1.228 218 Q HN 0.800 nan 8.270 nan 0.000 0.449 219 S N 3.812 119.493 115.700 -0.032 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 0.028 0.000 1.113 219 S CA -0.442 57.784 58.200 0.043 0.000 1.064 219 S CB 0.152 63.275 63.200 -0.128 0.000 0.990 219 S HN 0.370 nan 8.310 nan 0.000 0.502 220 L N 3.888 125.186 121.223 0.125 0.000 2.305 220 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 220 L C -0.424 176.512 176.870 0.110 0.000 1.013 220 L CA -0.914 53.995 54.840 0.115 0.000 0.819 220 L CB 1.467 43.613 42.059 0.146 0.000 1.227 220 L HN 0.306 nan 8.230 nan 0.000 0.417 221 V N 2.464 122.356 119.914 -0.037 0.000 2.530 221 V HA 0.612 4.732 4.120 -0.000 0.000 0.282 221 V C 0.771 176.591 176.094 -0.456 0.000 1.048 221 V CA -0.201 61.947 62.300 -0.253 0.000 0.997 221 V CB 1.097 32.794 31.823 -0.210 0.000 0.987 221 V HN 0.896 nan 8.190 nan 0.000 0.477 222 G N 2.305 110.374 108.800 -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 -1.419 172.787 174.900 -1.156 0.000 1.353 222 G CA -0.438 43.652 45.100 -1.683 0.000 1.043 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 H N -0.715 117.912 119.070 -0.738 0.000 2.894 223 H HA 0.397 4.953 4.556 -0.000 0.000 0.367 223 H C -1.297 173.973 175.328 -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 2.425 122.131 119.950 -0.407 0.000 2.413 224 F HA 0.327 4.854 4.527 -0.000 0.000 0.359 224 F C 1.060 176.711 175.800 -0.249 0.000 1.122 224 F CA -0.368 57.504 58.000 -0.214 0.000 1.160 224 F CB 0.685 39.594 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 0.138 0.000 2.548 225 A HA 0.406 4.726 4.320 -0.000 0.000 0.247 225 A C 1.364 179.028 177.584 0.133 0.000 1.067 225 A CA 0.608 52.744 52.037 0.165 0.000 0.757 225 A CB -0.713 18.375 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 -0.232 3.728 3.960 -0.000 0.000 0.260 226 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 226 G C 0.402 175.364 174.900 0.103 0.000 0.977 226 G CA 0.758 45.925 45.100 0.111 0.000 0.641 226 G HN 0.958 nan 8.290 nan 0.000 0.533 227 R N -0.538 120.033 120.500 0.118 0.000 3.029 227 R HA 0.594 4.934 4.340 -0.000 0.000 0.239 227 R C 0.020 176.425 176.300 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 -1.153 119.339 120.400 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 53.923 54.000 0.228 0.000 0.830 228 D CB 0.213 41.095 40.800 0.136 0.000 1.014 228 D HN 0.458 nan 8.370 nan 0.000 0.503 229 T N -1.046 113.596 114.554 0.146 0.000 2.875 229 T HA 0.631 4.981 4.350 -0.000 0.000 0.284 229 T C 0.305 175.193 174.700 0.312 0.000 0.995 229 T CA -0.607 61.613 62.100 0.201 0.000 1.060 229 T CB 1.820 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 1.547 117.441 115.700 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 1.352 64.600 63.200 0.080 0.000 1.130 230 S HN 1.084 nan 8.310 nan 0.000 0.501 231 F N -1.508 118.294 119.950 -0.247 0.000 2.664 231 F HA 0.788 5.315 4.527 -0.000 0.000 0.317 231 F C -0.898 174.704 175.800 -0.331 0.000 1.108 231 F CA -0.904 56.887 58.000 -0.348 0.000 0.957 231 F CB 1.466 40.102 39.000 -0.606 0.000 1.365 231 F HN 1.012 nan 8.300 nan 0.000 0.475 232 H N 1.415 120.276 119.070 -0.348 0.000 2.954 232 H HA 0.657 5.213 4.556 -0.000 0.000 0.361 232 H C -2.109 173.159 175.328 -0.100 0.000 1.122 232 H CA -1.062 54.822 56.048 -0.273 0.000 1.217 232 H CB 2.189 31.833 29.762 -0.196 0.000 1.776 232 H HN 0.965 nan 8.280 nan 0.000 0.533 233 I N 0.713 121.278 120.570 -0.008 0.000 2.433 233 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 233 I C -0.946 175.250 176.117 0.132 0.000 1.001 233 I CA -0.691 60.649 61.300 0.067 0.000 1.119 233 I CB 1.792 39.956 38.000 0.273 0.000 1.289 233 I HN 0.287 nan 8.210 nan 0.000 0.438 234 D N 7.036 127.532 120.400 0.159 0.000 2.380 234 D HA 0.395 5.035 4.640 -0.000 0.000 0.230 234 D C -0.113 176.212 176.300 0.042 0.000 1.154 234 D CA 0.184 54.267 54.000 0.138 0.000 0.859 234 D CB 1.075 42.011 40.800 0.227 0.000 1.045 234 D HN 0.517 nan 8.370 nan 0.000 0.495 235 I N 3.403 123.947 120.570 -0.043 0.000 2.260 235 I HA 0.061 4.231 4.170 -0.000 0.000 0.297 235 I C 0.637 176.686 176.117 -0.112 0.000 1.143 235 I CA -0.600 60.631 61.300 -0.115 0.000 1.271 235 I CB -0.039 37.841 38.000 -0.200 0.000 1.461 235 I HN 0.054 nan 8.210 nan 0.000 0.530 236 N N 7.766 126.406 118.700 -0.100 0.000 2.415 236 N HA 0.082 4.822 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 0.392 38.826 38.487 -0.088 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 0.716 178.045 177.300 0.048 0.000 1.147 237 P CA 1.056 64.170 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 -1.034 117.689 118.700 0.040 0.000 2.461 238 N HA 0.019 4.759 4.740 -0.000 0.000 0.188 238 N C 1.329 176.936 175.510 0.162 0.000 1.134 238 N CA 1.018 54.142 53.050 0.123 0.000 0.878 238 N CB -0.796 37.799 38.487 0.180 0.000 0.972 238 N HN 0.206 nan 8.380 nan 0.000 0.456 239 G N 0.063 108.871 108.800 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 0.012 174.699 174.900 -0.356 0.000 0.987 239 G CA 0.288 45.393 45.100 0.009 0.000 0.635 239 G HN 0.789 nan 8.290 nan 0.000 0.520 240 S N 0.266 115.441 115.700 -0.875 0.000 2.531 240 S HA 0.604 5.074 4.470 -0.000 0.000 0.279 240 S C 0.056 174.305 174.600 -0.584 0.000 1.305 240 S CA -0.238 57.135 58.200 -1.377 0.000 1.058 240 S CB 1.354 63.703 63.200 -1.419 0.000 0.899 240 S HN 0.649 nan 8.310 nan 0.000 0.493 241 I N 3.097 123.403 120.570 -0.440 0.000 2.306 241 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 241 I C 0.155 176.237 176.117 -0.057 0.000 1.036 241 I CA -0.176 61.038 61.300 -0.143 0.000 1.221 241 I CB 1.136 39.118 38.000 -0.030 0.000 1.385 241 I HN 0.584 nan 8.210 nan 0.000 0.472 242 T N 5.369 119.922 114.554 -0.002 0.000 2.744 242 T HA 0.137 4.487 4.350 -0.000 0.000 0.291 242 T C -0.435 174.266 174.700 0.001 0.000 0.957 242 T CA -0.419 61.680 62.100 -0.002 0.000 1.002 242 T CB 0.702 69.595 68.868 0.042 0.000 0.919 242 T HN 0.475 nan 8.240 nan 0.000 0.468 243 W N 3.782 124.942 121.300 -0.234 0.000 2.216 243 W HA 0.208 4.868 4.660 -0.000 0.000 0.326 243 W C -1.259 174.975 176.519 -0.475 0.000 1.319 243 W CA -0.825 56.397 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 4.717 125.512 121.300 -0.841 0.000 1.832 244 W HA 0.293 4.953 4.660 -0.000 0.000 0.297 244 W C 0.661 176.792 176.519 -0.647 0.000 0.891 244 W CA -0.405 56.545 57.345 -0.658 0.000 2.000 244 W CB 0.308 29.313 29.460 -0.758 0.000 1.081 244 W HN 0.407 nan 8.180 nan 0.000 0.499 245 G N 0.472 108.714 108.800 -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 -0.536 44.407 45.100 -0.262 0.000 1.044 245 G HN 0.080 nan 8.290 nan 0.000 0.543 246 A N -0.391 122.650 122.820 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 -0.530 51.676 52.037 0.282 0.000 0.798 246 A CB 0.024 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 0.552 119.350 118.700 0.163 0.000 2.411 247 N HA 0.166 4.906 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 0.732 53.806 53.050 0.040 0.000 0.889 247 N CB -0.020 38.460 38.487 -0.013 0.000 1.069 247 N HN 0.511 nan 8.380 nan 0.000 0.476 248 I N 1.651 122.130 120.570 -0.150 0.000 2.377 248 I HA 0.152 4.322 4.170 -0.000 0.000 0.293 248 I C 0.597 176.587 176.117 -0.212 0.000 0.987 248 I CA -0.919 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 5.157 125.454 120.400 -0.171 0.000 2.403 249 D HA 0.157 4.797 4.640 -0.000 0.000 0.278 249 D C 0.785 176.996 176.300 -0.149 0.000 1.230 249 D CA -0.363 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 4.224 118.720 114.554 -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 -0.087 0.000 1.141 251 T CB 0.987 69.806 68.868 -0.081 0.000 0.891 251 T HN 0.043 nan 8.240 nan 0.000 0.533 252 P HA 0.493 nan 4.420 nan 0.000 0.292 252 P C -0.882 176.387 177.300 -0.050 0.000 1.287 252 P CA -0.661 62.394 63.100 -0.074 0.000 0.800 252 P CB 0.569 32.237 31.700 -0.053 0.000 0.945 253 I N 1.958 122.503 120.570 -0.042 0.000 2.378 253 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 253 I C 0.619 176.804 176.117 0.113 0.000 0.992 253 I CA -1.009 60.299 61.300 0.013 0.000 1.154 253 I CB 1.552 39.505 38.000 -0.079 0.000 1.315 253 I HN 0.294 nan 8.210 nan 0.000 0.448 254 A N 4.231 127.121 122.820 0.116 0.000 2.545 254 A HA 0.422 4.742 4.320 -0.000 0.000 0.253 254 A C 0.462 178.141 177.584 0.159 0.000 1.074 254 A CA 0.033 52.147 52.037 0.128 0.000 0.760 254 A CB -0.510 18.559 19.000 0.116 0.000 1.005 254 A HN 0.754 nan 8.150 nan 0.000 0.506 255 T N 2.054 116.674 114.554 0.110 0.000 2.770 255 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 255 T C -0.317 174.457 174.700 0.123 0.000 0.988 255 T CA -0.940 61.198 62.100 0.063 0.000 0.957 255 T CB 1.075 69.868 68.868 -0.126 0.000 0.930 255 T HN 0.631 nan 8.240 nan 0.000 0.443 256 R N 1.645 122.205 120.500 0.100 0.000 2.725 256 R HA 0.904 5.244 4.340 -0.000 0.000 0.277 256 R C -0.129 176.200 176.300 0.049 0.000 0.987 256 R CA -0.731 55.386 56.100 0.029 0.000 0.901 256 R CB 2.200 32.506 30.300 0.009 0.000 1.207 256 R HN 1.176 nan 8.270 nan 0.000 0.463 257 G N 1.168 110.023 108.800 0.091 0.000 2.347 257 G HA2 0.119 4.079 3.960 -0.000 0.000 0.303 257 G HA3 0.119 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 -0.917 44.275 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 -0.028 175.512 175.510 0.051 0.000 1.029 258 N CA 0.272 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 4.463 3.960 -0.000 0.000 0.299 259 G HA3 0.503 4.463 3.960 -0.000 0.000 0.299 259 G C -1.010 173.914 174.900 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 0.462 116.165 115.700 0.005 0.000 2.509 260 S HA 0.817 5.287 4.470 -0.000 0.000 0.297 260 S C -0.949 173.637 174.600 -0.023 0.000 1.118 260 S CA -0.501 57.665 58.200 -0.056 0.000 1.074 260 S CB 1.043 64.155 63.200 -0.147 0.000 1.038 260 S HN 0.830 nan 8.310 nan 0.000 0.498 261 Y N -0.429 119.745 120.300 -0.210 0.000 2.609 261 Y HA 0.778 5.328 4.550 -0.000 0.000 0.336 261 Y C -2.061 173.739 175.900 -0.168 0.000 1.129 261 Y CA -1.714 56.256 58.100 -0.217 0.000 1.040 261 Y CB 0.531 38.945 38.460 -0.077 0.000 1.310 261 Y HN 0.385 nan 8.280 nan 0.000 0.460 262 F N 3.013 123.005 119.950 0.070 0.000 2.420 262 F HA 0.530 5.057 4.527 -0.000 0.000 0.342 262 F C 0.931 176.787 175.800 0.093 0.000 1.113 262 F CA -1.239 56.753 58.000 -0.014 0.000 1.059 262 F CB 1.368 40.370 39.000 0.003 0.000 1.128 262 F HN 0.606 nan 8.300 nan 0.000 0.475 263 I N 1.159 121.853 120.570 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 0.827 62.236 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