REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x53_1_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 4.572 4.170 0.001 0.000 0.289 3 I C 0.282 176.356 176.117 -0.073 0.000 1.001 3 I CA -0.749 60.527 61.300 -0.040 0.000 1.193 3 I CB 1.545 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 6.014 126.371 120.400 -0.071 0.000 2.268 4 K HA 0.333 4.654 4.320 0.001 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 1.999 120.382 118.700 -0.529 0.000 2.518 5 N HA 0.245 4.985 4.740 0.001 0.000 0.283 5 N C -0.140 174.977 175.510 -0.655 0.000 1.119 5 N CA -0.211 52.501 53.050 -0.562 0.000 0.983 5 N CB 0.677 38.499 38.487 -1.108 0.000 1.139 5 N HN 0.383 nan 8.380 nan 0.000 0.465 6 F N -0.931 119.126 119.950 0.177 0.000 2.347 6 F HA 0.140 4.667 4.527 0.001 0.000 0.266 6 F C 1.277 177.125 175.800 0.080 0.000 0.884 6 F CA -0.245 57.837 58.000 0.138 0.000 1.123 6 F CB 0.151 39.188 39.000 0.061 0.000 1.098 6 F HN 0.265 nan 8.300 nan 0.000 0.803 7 T N 2.668 117.249 114.554 0.046 0.000 4.320 7 T HA 0.247 4.597 4.350 0.001 0.000 0.221 7 T C -0.989 173.296 174.700 -0.692 0.000 0.896 7 T CA 0.586 62.520 62.100 -0.276 0.000 0.928 7 T CB -1.624 67.052 68.868 -0.319 0.000 1.369 7 T HN -0.096 nan 8.240 nan 0.000 0.836 8 F N 1.039 120.996 119.950 0.012 0.000 2.581 8 F HA 0.468 4.996 4.527 0.001 0.000 0.311 8 F C 0.008 175.939 175.800 0.217 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 0.295 nan 8.300 nan 0.000 0.445 9 F N 0.151 120.265 119.950 0.272 0.000 2.459 9 F HA 0.631 5.159 4.527 0.001 0.000 0.346 9 F C -0.073 175.905 175.800 0.297 0.000 1.128 9 F CA -0.314 57.822 58.000 0.227 0.000 1.268 9 F CB 0.523 39.607 39.000 0.139 0.000 1.161 9 F HN 0.298 nan 8.300 nan 0.000 0.583 10 S N 4.727 120.486 115.700 0.098 0.000 2.498 10 S HA 0.291 4.761 4.470 0.001 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 1.495 64.668 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 63.957 63.100 0.024 0.000 0.828 11 P CB 0.159 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 0.001 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 38.276 38.487 -0.068 0.000 0.976 12 N HN -0.092 nan 8.380 nan 0.000 0.475 13 S N -0.807 114.878 115.700 -0.024 0.000 3.521 13 S HA -0.154 4.317 4.470 0.001 0.000 0.328 13 S C 1.205 175.788 174.600 -0.027 0.000 1.165 13 S CA 1.441 59.639 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 0.730 nan 8.310 nan 0.000 0.539 14 T N -3.940 110.566 114.554 -0.080 0.000 3.029 14 T HA 0.267 4.617 4.350 0.001 0.000 0.256 14 T C 1.092 175.680 174.700 -0.186 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 0.177 nan 8.240 nan 0.000 0.523 15 E N 1.800 121.804 120.200 -0.327 0.000 2.021 15 E HA -0.003 4.347 4.350 0.001 0.000 0.200 15 E C -0.384 175.700 176.600 -0.860 0.000 1.015 15 E CA 1.545 57.518 56.400 -0.713 0.000 0.824 15 E CB -0.256 28.850 29.700 -0.989 0.000 0.762 15 E HN 0.633 nan 8.360 nan 0.000 0.454 16 F N 0.633 120.548 119.950 -0.059 0.000 2.449 16 F HA 0.341 4.868 4.527 0.001 0.000 0.344 16 F C -2.262 173.570 175.800 0.054 0.000 1.180 16 F CA -2.752 55.221 58.000 -0.045 0.000 1.209 16 F CB 0.731 39.710 39.000 -0.034 0.000 1.440 16 F HN -0.157 nan 8.300 nan 0.000 0.526 17 P HA 0.250 nan 4.420 nan 0.000 0.285 17 P C -0.698 176.817 177.300 0.359 0.000 1.259 17 P CA -0.425 62.800 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 3.481 123.581 119.914 0.309 0.000 2.384 18 V HA 0.706 4.826 4.120 0.001 0.000 0.287 18 V C 0.318 176.461 176.094 0.082 0.000 1.020 18 V CA -0.214 62.245 62.300 0.263 0.000 0.850 18 V CB 0.853 32.807 31.823 0.218 0.000 0.987 18 V HN 0.736 nan 8.190 nan 0.000 0.436 19 G N 3.911 112.717 108.800 0.010 0.000 2.535 19 G HA2 0.384 4.345 3.960 0.001 0.000 0.303 19 G HA3 0.384 4.345 3.960 0.001 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 1.199 nan 8.290 nan 0.000 0.494 20 S N 0.224 115.924 115.700 0.001 0.000 2.370 20 S HA -0.221 4.249 4.470 0.001 0.000 0.226 20 S C 1.985 176.586 174.600 0.002 0.000 1.033 20 S CA 1.776 59.991 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 2.821 121.510 118.700 -0.018 0.000 2.216 21 N HA -0.121 4.619 4.740 0.001 0.000 0.183 21 N C 1.194 176.638 175.510 -0.109 0.000 1.017 21 N CA 1.574 54.611 53.050 -0.022 0.000 0.861 21 N CB -1.123 37.364 38.487 0.000 0.000 0.986 21 N HN 0.643 nan 8.380 nan 0.000 0.428 22 N N 0.738 119.299 118.700 -0.231 0.000 2.142 22 N HA -0.097 4.644 4.740 0.001 0.000 0.186 22 N C 0.931 176.188 175.510 -0.423 0.000 1.023 22 N CA 1.326 54.092 53.050 -0.473 0.000 0.852 22 N CB -0.069 37.852 38.487 -0.943 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 0.010 4.651 4.640 0.001 0.000 0.203 23 D C 2.108 178.119 176.300 -0.481 0.000 0.967 23 D CA 0.672 54.386 54.000 -0.478 0.000 0.840 23 D CB -0.562 40.029 40.800 -0.348 0.000 0.972 23 D HN 0.295 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 3.675 3.960 0.001 0.000 0.218 24 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 24 G C 1.646 176.532 174.900 -0.024 0.000 1.154 24 G CA 0.705 45.826 45.100 0.035 0.000 0.767 24 G HN 0.259 nan 8.290 nan 0.000 0.552 25 K N -0.448 119.902 120.400 -0.085 0.000 2.097 25 K HA 0.037 4.358 4.320 0.001 0.000 0.205 25 K C 2.401 178.936 176.600 -0.109 0.000 1.050 25 K CA 0.941 57.184 56.287 -0.074 0.000 0.938 25 K CB -0.242 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 0.225 121.323 121.223 -0.209 0.000 2.017 26 L HA -0.203 4.138 4.340 0.001 0.000 0.208 26 L C 1.962 178.741 176.870 -0.150 0.000 1.073 26 L CA 1.759 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 -0.468 119.799 120.300 -0.054 0.000 2.224 27 Y HA -0.195 4.355 4.550 0.001 0.000 0.289 27 Y C 2.577 178.440 175.900 -0.061 0.000 1.146 27 Y CA 1.620 59.689 58.100 -0.053 0.000 1.182 27 Y CB -0.888 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 -1.169 118.467 119.600 0.060 0.000 2.159 28 M HA -0.262 4.219 4.480 0.001 0.000 0.263 28 M C 2.054 178.337 176.300 -0.027 0.000 1.063 28 M CA 1.778 57.061 55.300 -0.029 0.000 1.110 28 M CB -0.367 32.160 32.600 -0.122 0.000 1.374 28 M HN 0.287 nan 8.290 nan 0.000 0.411 29 M N -0.433 119.155 119.600 -0.020 0.000 2.254 29 M HA -0.126 4.355 4.480 0.001 0.000 0.265 29 M C 1.956 178.254 176.300 -0.003 0.000 1.066 29 M CA 1.255 56.545 55.300 -0.016 0.000 1.123 29 M CB -0.253 32.336 32.600 -0.020 0.000 1.388 29 M HN 0.232 nan 8.290 nan 0.000 0.425 30 L N -1.044 120.187 121.223 0.014 0.000 2.027 30 L HA -0.174 4.166 4.340 0.001 0.000 0.206 30 L C 2.623 179.501 176.870 0.013 0.000 1.074 30 L CA 1.436 56.289 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 0.001 0.000 0.259 31 T C 1.065 175.759 174.700 -0.011 0.000 1.092 31 T CA 0.765 62.863 62.100 -0.003 0.000 1.121 31 T CB -0.150 68.712 68.868 -0.010 0.000 0.912 31 T HN 0.591 nan 8.240 nan 0.000 0.489 32 G N 2.486 111.278 108.800 -0.013 0.000 2.341 32 G HA2 -0.185 3.776 3.960 0.001 0.000 0.278 32 G HA3 -0.185 3.776 3.960 0.001 0.000 0.278 32 G C -0.155 174.730 174.900 -0.025 0.000 1.111 32 G CA 0.365 45.455 45.100 -0.017 0.000 0.982 32 G HN 0.796 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 0.875 5.356 4.480 0.001 0.000 0.310 33 M C -0.183 176.060 176.300 -0.097 0.000 1.204 33 M CA -0.914 54.353 55.300 -0.055 0.000 0.891 33 M CB 1.848 34.414 32.600 -0.057 0.000 1.732 33 M HN 0.131 nan 8.290 nan 0.000 0.467 34 D N 0.250 120.600 120.400 -0.083 0.000 2.627 34 D HA 0.263 4.903 4.640 0.001 0.000 0.259 34 D C -0.107 176.103 176.300 -0.149 0.000 1.164 34 D CA -0.379 53.557 54.000 -0.105 0.000 1.087 34 D CB 0.157 40.967 40.800 0.017 0.000 1.217 34 D HN 0.692 nan 8.370 nan 0.000 0.630 35 Y N -1.049 119.276 120.300 0.041 0.000 2.529 35 Y HA 0.217 4.767 4.550 0.001 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 0.124 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 0.001 0.000 0.194 36 R C 0.758 177.113 176.300 0.092 0.000 0.931 36 R CA 0.456 56.628 56.100 0.120 0.000 1.032 36 R CB 0.386 30.743 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 0.001 0.000 0.288 37 T C -0.816 173.903 174.700 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 70.044 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 0.722 4.892 4.170 0.001 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 2.738 123.185 120.500 -0.090 0.000 2.388 39 R HA 0.512 4.853 4.340 0.001 0.000 0.314 39 R C -0.745 175.459 176.300 -0.161 0.000 0.959 39 R CA -0.543 55.497 56.100 -0.100 0.000 0.851 39 R CB 1.556 31.807 30.300 -0.081 0.000 1.168 39 R HN 0.671 nan 8.270 nan 0.000 0.472 40 R N 2.457 122.862 120.500 -0.158 0.000 2.621 40 R HA 0.442 4.782 4.340 0.001 0.000 0.292 40 R C -1.283 174.875 176.300 -0.236 0.000 0.969 40 R CA -0.735 55.236 56.100 -0.215 0.000 0.887 40 R CB 1.823 32.024 30.300 -0.165 0.000 1.180 40 R HN 0.377 nan 8.270 nan 0.000 0.450 41 K N 2.395 122.586 120.400 -0.350 0.000 2.565 41 K HA 0.280 4.601 4.320 0.001 0.000 0.249 41 K C -1.644 174.537 176.600 -0.698 0.000 0.958 41 K CA -0.426 55.523 56.287 -0.562 0.000 0.806 41 K CB 1.463 33.472 32.500 -0.819 0.000 1.194 41 K HN 0.476 nan 8.250 nan 0.000 0.434 42 D N 4.796 124.901 120.400 -0.492 0.000 2.396 42 D HA 0.083 4.723 4.640 0.001 0.000 0.225 42 D C 0.167 176.272 176.300 -0.326 0.000 1.121 42 D CA -0.104 53.712 54.000 -0.307 0.000 0.853 42 D CB 0.498 41.243 40.800 -0.091 0.000 1.043 42 D HN 0.631 nan 8.370 nan 0.000 0.500 43 W N 1.848 123.161 121.300 0.021 0.000 2.518 43 W HA -0.092 4.569 4.660 0.001 0.000 0.273 43 W C 1.093 177.624 176.519 0.019 0.000 1.247 43 W CA -0.053 57.301 57.345 0.016 0.000 1.288 43 W CB 0.217 29.685 29.460 0.014 0.000 1.107 43 W HN 0.219 nan 8.180 nan 0.000 0.586 44 S N -1.063 114.755 115.700 0.196 0.000 2.619 44 S HA 0.488 4.958 4.470 0.001 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 1.504 64.779 63.200 0.125 0.000 1.041 44 S HN -0.096 nan 8.310 nan 0.000 0.485 45 S N 4.112 119.839 115.700 0.044 0.000 2.563 45 S HA 0.228 4.699 4.470 0.001 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 0.248 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 -0.360 62.676 63.100 -0.106 0.000 0.776 46 P CB 0.352 31.871 31.700 -0.303 0.000 0.888 47 L N 3.607 124.769 121.223 -0.103 0.000 2.397 47 L HA 0.279 4.620 4.340 0.001 0.000 0.271 47 L C 0.754 177.560 176.870 -0.107 0.000 1.148 47 L CA -0.087 54.705 54.840 -0.079 0.000 0.825 47 L CB 0.248 42.281 42.059 -0.044 0.000 1.117 47 L HN 0.315 nan 8.230 nan 0.000 0.456 48 N N 1.357 120.009 118.700 -0.081 0.000 2.479 48 N HA 0.291 5.031 4.740 0.001 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 1.940 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 1.228 115.755 114.554 -0.045 0.000 2.963 49 T HA 0.567 4.918 4.350 0.001 0.000 0.343 49 T C 0.857 175.541 174.700 -0.026 0.000 1.146 49 T CA -0.133 61.950 62.100 -0.029 0.000 1.016 49 T CB 1.016 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 3.448 126.253 122.820 -0.024 0.000 5.308 50 A HA -0.213 4.108 4.320 0.001 0.000 0.321 50 A C 0.692 178.262 177.584 -0.023 0.000 1.849 50 A CA 0.935 52.959 52.037 -0.020 0.000 0.713 50 A CB -1.488 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 1.443 122.655 121.223 -0.017 0.000 2.998 51 L HA 0.304 4.644 4.340 0.001 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 -0.740 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 -0.156 118.530 118.700 -0.023 0.000 2.331 52 N HA 0.353 5.093 4.740 0.001 0.000 0.280 52 N C -1.546 173.933 175.510 -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 1.826 121.700 119.914 -0.066 0.000 2.409 53 V HA 0.285 4.405 4.120 0.001 0.000 0.290 53 V C -0.715 175.266 176.094 -0.188 0.000 1.017 53 V CA -0.433 61.766 62.300 -0.167 0.000 0.841 53 V CB 1.389 33.068 31.823 -0.240 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.426 54 Q N 5.556 125.252 119.800 -0.173 0.000 2.331 54 Q HA 0.362 4.703 4.340 0.001 0.000 0.257 54 Q C -1.604 174.316 176.000 -0.133 0.000 0.957 54 Q CA -0.634 55.122 55.803 -0.079 0.000 0.923 54 Q CB 1.022 29.748 28.738 -0.019 0.000 1.212 54 Q HN 0.806 nan 8.270 nan 0.000 0.443 55 Y N 3.232 123.570 120.300 0.064 0.000 2.600 55 Y HA 0.003 4.554 4.550 0.001 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 -1.055 113.588 114.554 0.148 0.000 2.607 56 T HA -0.231 4.119 4.350 0.001 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 -0.135 68.781 68.868 0.080 0.000 0.863 56 T HN 0.431 nan 8.240 nan 0.000 0.424 57 N N 0.862 119.673 118.700 0.184 0.000 2.793 57 N HA 0.278 5.019 4.740 0.001 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 1.403 40.037 38.487 0.245 0.000 1.439 57 N HN 0.279 nan 8.380 nan 0.000 0.562 58 T N 1.124 115.791 114.554 0.189 0.000 2.881 58 T HA 0.442 4.793 4.350 0.001 0.000 0.291 58 T C -0.593 174.074 174.700 -0.056 0.000 0.990 58 T CA -0.440 61.681 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 0.223 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 0.001 0.000 0.286 59 S C -0.179 174.170 174.600 -0.418 0.000 1.180 59 S CA -0.670 57.432 58.200 -0.163 0.000 1.075 59 S CB 0.340 63.734 63.200 0.324 0.000 0.996 59 S HN 0.539 nan 8.310 nan 0.000 0.487 60 I N 2.980 123.055 120.570 -0.826 0.000 2.582 60 I HA 0.453 4.624 4.170 0.001 0.000 0.292 60 I C -0.981 174.563 176.117 -0.955 0.000 1.066 60 I CA -0.599 60.143 61.300 -0.930 0.000 1.053 60 I CB 1.879 39.178 38.000 -1.167 0.000 1.241 60 I HN 0.480 nan 8.210 nan 0.000 0.421 61 I N 5.491 125.793 120.570 -0.446 0.000 2.388 61 I HA 0.516 4.687 4.170 0.001 0.000 0.281 61 I C 0.042 176.087 176.117 -0.120 0.000 1.046 61 I CA -0.305 60.872 61.300 -0.206 0.000 1.187 61 I CB 1.228 39.192 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 4.994 4.320 0.001 0.000 0.315 62 A C 0.953 178.627 177.584 0.149 0.000 1.256 62 A CA -0.070 52.036 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 1.421 110.265 108.800 0.073 0.000 2.249 63 G HA2 0.141 4.102 3.960 0.001 0.000 0.273 63 G HA3 0.141 4.102 3.960 0.001 0.000 0.273 63 G C 1.528 176.434 174.900 0.011 0.000 1.036 63 G CA 1.124 46.233 45.100 0.016 0.000 0.824 63 G HN 2.770 nan 8.290 nan 0.000 0.504 64 G N -1.762 107.048 108.800 0.017 0.000 2.162 64 G HA2 -0.254 3.706 3.960 0.001 0.000 0.260 64 G HA3 -0.254 3.706 3.960 0.001 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 -0.274 120.333 120.500 0.178 0.000 2.229 65 R HA 0.468 4.809 4.340 0.001 0.000 0.332 65 R C -0.564 175.876 176.300 0.234 0.000 0.989 65 R CA -0.965 55.271 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 4.591 124.925 120.300 0.055 0.000 2.304 66 Y HA 0.433 4.984 4.550 0.001 0.000 0.328 66 Y C -0.723 175.230 175.900 0.088 0.000 1.123 66 Y CA -0.681 57.378 58.100 -0.068 0.000 1.218 66 Y CB 0.620 38.999 38.460 -0.134 0.000 1.207 66 Y HN 0.543 nan 8.280 nan 0.000 0.495 67 F N 1.874 121.389 119.950 -0.725 0.000 2.665 67 F HA 0.571 5.098 4.527 0.001 0.000 0.308 67 F C -1.639 173.770 175.800 -0.651 0.000 1.112 67 F CA -1.250 56.420 58.000 -0.550 0.000 0.972 67 F CB 1.186 40.027 39.000 -0.264 0.000 1.295 67 F HN 0.386 nan 8.300 nan 0.000 0.440 68 E N 3.058 123.119 120.200 -0.232 0.000 2.179 68 E HA 0.566 4.917 4.350 0.001 0.000 0.275 68 E C -1.288 175.320 176.600 0.014 0.000 0.945 68 E CA -0.964 55.349 56.400 -0.144 0.000 0.792 68 E CB 2.580 32.247 29.700 -0.055 0.000 1.125 68 E HN 0.631 nan 8.360 nan 0.000 0.397 69 L N 4.542 125.777 121.223 0.020 0.000 2.264 69 L HA 0.358 4.699 4.340 0.001 0.000 0.287 69 L C -0.708 176.224 176.870 0.103 0.000 1.039 69 L CA -0.413 54.467 54.840 0.068 0.000 0.829 69 L CB 0.273 42.353 42.059 0.036 0.000 1.211 69 L HN 0.365 nan 8.230 nan 0.000 0.427 70 L N 4.529 125.806 121.223 0.090 0.000 2.313 70 L HA 0.354 4.695 4.340 0.001 0.000 0.273 70 L C -0.009 176.913 176.870 0.087 0.000 1.028 70 L CA -0.470 54.423 54.840 0.088 0.000 0.871 70 L CB 0.591 42.687 42.059 0.062 0.000 1.242 70 L HN 0.629 nan 8.230 nan 0.000 0.434 71 N N 1.074 119.836 118.700 0.104 0.000 2.740 71 N HA -0.224 4.516 4.740 0.001 0.000 0.248 71 N C -0.310 175.259 175.510 0.098 0.000 1.062 71 N CA 0.558 53.663 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 0.558 120.845 120.200 0.144 0.000 2.089 72 E HA 0.288 4.639 4.350 0.001 0.000 0.284 72 E C -0.680 176.035 176.600 0.190 0.000 1.023 72 E CA -0.344 56.147 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 3.405 118.033 114.554 0.123 0.000 2.817 73 T HA 0.408 4.758 4.350 0.001 0.000 0.293 73 T C -0.370 174.400 174.700 0.116 0.000 0.964 73 T CA -0.664 61.494 62.100 0.096 0.000 1.085 73 T CB 1.041 69.939 68.868 0.050 0.000 0.921 73 T HN 0.219 nan 8.240 nan 0.000 0.502 74 V N 2.587 122.574 119.914 0.121 0.000 2.384 74 V HA 0.617 4.737 4.120 0.001 0.000 0.287 74 V C 0.497 176.630 176.094 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 6.375 129.228 122.820 0.055 0.000 2.440 75 A HA 0.681 5.002 4.320 0.001 0.000 0.251 75 A C -0.434 177.169 177.584 0.030 0.000 1.089 75 A CA 0.038 52.095 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 0.001 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 1.797 43.850 42.059 -0.010 0.000 1.306 76 L HN 0.758 nan 8.230 nan 0.000 0.430 77 K N 0.633 121.039 120.400 0.010 0.000 2.205 77 K HA 0.388 4.708 4.320 0.001 0.000 0.279 77 K C 0.053 176.655 176.600 0.003 0.000 1.027 77 K CA -0.445 55.849 56.287 0.011 0.000 0.932 77 K CB 1.251 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 2.896 111.698 108.800 0.003 0.000 2.343 78 G HA2 0.036 3.997 3.960 0.001 0.000 0.254 78 G HA3 0.036 3.997 3.960 0.001 0.000 0.254 78 G C -0.263 174.636 174.900 -0.001 0.000 1.277 78 G CA 0.076 45.175 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 4.468 4.640 0.001 0.000 0.238 79 D C 0.161 176.459 176.300 -0.003 0.000 1.152 79 D CA 1.549 55.546 54.000 -0.006 0.000 0.666 79 D CB -0.916 39.882 40.800 -0.004 0.000 1.037 79 D HN 0.574 nan 8.370 nan 0.000 0.423 80 S N -0.813 114.883 115.700 -0.006 0.000 2.596 80 S HA 0.610 5.081 4.470 0.001 0.000 0.270 80 S C -0.989 173.599 174.600 -0.020 0.000 1.155 80 S CA -0.693 57.508 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 4.780 124.684 119.914 -0.017 0.000 2.284 81 V HA 0.362 4.482 4.120 0.001 0.000 0.260 81 V C 0.227 176.254 176.094 -0.112 0.000 1.084 81 V CA -0.767 61.478 62.300 -0.092 0.000 0.894 81 V CB -0.095 31.673 31.823 -0.092 0.000 1.119 81 V HN 0.700 nan 8.190 nan 0.000 0.484 82 N N 3.289 121.911 118.700 -0.132 0.000 2.525 82 N HA 0.303 5.044 4.740 0.001 0.000 0.271 82 N C -1.029 174.341 175.510 -0.233 0.000 1.194 82 N CA -0.020 52.989 53.050 -0.068 0.000 0.964 82 N CB 1.319 39.783 38.487 -0.039 0.000 1.126 82 N HN 0.510 nan 8.380 nan 0.000 0.452 83 Y N 1.559 121.843 120.300 -0.027 0.000 2.338 83 Y HA 0.328 4.878 4.550 0.001 0.000 0.328 83 Y C 0.172 175.959 175.900 -0.189 0.000 0.965 83 Y CA -0.916 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 4.352 124.760 120.570 -0.270 0.000 2.379 84 I HA 0.143 4.314 4.170 0.001 0.000 0.290 84 I C -0.096 175.695 176.117 -0.542 0.000 1.063 84 I CA -0.350 60.735 61.300 -0.358 0.000 1.351 84 I CB -0.443 37.269 38.000 -0.480 0.000 1.410 84 I HN 0.616 nan 8.210 nan 0.000 0.505 85 H N 3.659 122.716 119.070 -0.022 0.000 2.529 85 H HA 0.678 5.234 4.556 0.001 0.000 0.348 85 H C -0.019 175.489 175.328 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 2.949 126.059 122.820 0.483 0.000 2.249 86 A HA 0.322 4.643 4.320 0.001 0.000 0.314 86 A C -0.600 177.083 177.584 0.164 0.000 1.290 86 A CA -0.895 51.322 52.037 0.300 0.000 0.893 86 A CB -0.042 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 2.827 121.561 118.700 0.057 0.000 2.469 87 N HA 0.394 5.135 4.740 0.001 0.000 0.253 87 N C -1.072 174.407 175.510 -0.051 0.000 0.970 87 N CA -0.022 53.040 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 0.001 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 0.978 38.974 38.000 -0.006 0.000 1.358 88 I HN 0.230 nan 8.210 nan 0.000 0.467 89 D N 6.493 126.874 120.400 -0.032 0.000 2.461 89 D HA 0.323 4.964 4.640 0.001 0.000 0.240 89 D C 0.760 177.049 176.300 -0.018 0.000 1.094 89 D CA -0.393 53.594 54.000 -0.021 0.000 0.868 89 D CB 1.279 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 2.202 123.421 121.223 -0.007 0.000 2.265 90 L HA -0.096 4.244 4.340 0.001 0.000 0.215 90 L C 2.426 179.295 176.870 -0.001 0.000 1.117 90 L CA 1.433 56.274 54.840 0.001 0.000 0.782 90 L CB -0.639 41.426 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 0.001 0.000 0.268 91 T C 1.146 175.843 174.700 -0.005 0.000 1.057 91 T CA 0.511 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 3.034 122.828 119.800 -0.010 0.000 2.664 92 Q HA 0.181 4.521 4.340 0.001 0.000 0.223 92 Q C 1.472 177.466 176.000 -0.010 0.000 1.298 92 Q CA 0.377 56.173 55.803 -0.012 0.000 0.965 92 Q CB 0.215 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 -2.020 112.532 114.554 -0.003 0.000 2.833 93 T HA -0.161 4.189 4.350 0.001 0.000 0.269 93 T C 1.664 176.364 174.700 0.000 0.000 1.054 93 T CA 1.180 63.281 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 2.269 125.087 122.820 -0.003 0.000 1.874 94 A HA 0.164 4.485 4.320 0.001 0.000 0.214 94 A C 1.408 178.985 177.584 -0.011 0.000 1.189 94 A CA 0.518 52.553 52.037 -0.004 0.000 0.615 94 A CB -0.032 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 -0.121 118.567 118.700 -0.020 0.000 2.762 95 N HA 0.196 4.937 4.740 0.001 0.000 0.252 95 N C -2.442 173.036 175.510 -0.052 0.000 1.269 95 N CA -0.962 52.067 53.050 -0.036 0.000 0.799 95 N CB 1.687 40.155 38.487 -0.032 0.000 1.173 95 N HN 0.226 nan 8.380 nan 0.000 0.516 96 P HA -0.034 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 0.717 63.774 63.100 -0.072 0.000 0.828 96 P CB 0.623 32.292 31.700 -0.051 0.000 0.788 97 V N 1.598 121.385 119.914 -0.211 0.000 2.432 97 V HA 0.350 4.470 4.120 0.001 0.000 0.275 97 V C 0.528 176.479 176.094 -0.238 0.000 1.043 97 V CA -0.218 61.870 62.300 -0.354 0.000 0.925 97 V CB 0.951 32.290 31.823 -0.806 0.000 0.985 97 V HN 0.247 nan 8.190 nan 0.000 0.466 98 S N 5.334 120.930 115.700 -0.173 0.000 2.549 98 S HA 0.833 5.304 4.470 0.001 0.000 0.280 98 S C -1.102 173.482 174.600 -0.025 0.000 1.109 98 S CA -0.897 57.256 58.200 -0.079 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 2.174 123.416 121.223 0.032 0.000 2.334 99 L HA 0.839 5.179 4.340 0.001 0.000 0.272 99 L C -0.172 176.764 176.870 0.111 0.000 1.020 99 L CA -0.576 54.331 54.840 0.112 0.000 0.812 99 L CB 2.140 44.294 42.059 0.159 0.000 1.264 99 L HN 1.030 nan 8.230 nan 0.000 0.439 100 S N 0.689 116.477 115.700 0.147 0.000 2.543 100 S HA 0.764 5.235 4.470 0.001 0.000 0.271 100 S C -0.914 173.781 174.600 0.159 0.000 1.148 100 S CA -0.817 57.459 58.200 0.126 0.000 0.914 100 S CB 1.860 65.117 63.200 0.094 0.000 1.096 100 S HN 0.721 nan 8.310 nan 0.000 0.471 101 A N 2.441 125.335 122.820 0.122 0.000 2.260 101 A HA 0.689 5.010 4.320 0.001 0.000 0.312 101 A C -0.014 177.655 177.584 0.141 0.000 1.321 101 A CA -0.526 51.583 52.037 0.121 0.000 0.928 101 A CB 0.057 19.101 19.000 0.072 0.000 1.158 101 A HN 0.835 nan 8.150 nan 0.000 0.542 102 E N 0.891 121.227 120.200 0.228 0.000 2.235 102 E HA 0.379 4.729 4.350 0.001 0.000 0.265 102 E C 1.113 177.853 176.600 0.232 0.000 0.940 102 E CA -0.071 56.441 56.400 0.186 0.000 0.819 102 E CB 1.375 31.146 29.700 0.117 0.000 1.206 102 E HN 0.720 nan 8.360 nan 0.000 0.409 103 T N -1.073 113.567 114.554 0.144 0.000 2.708 103 T HA -0.042 4.309 4.350 0.001 0.000 0.266 103 T C 0.813 175.625 174.700 0.188 0.000 1.037 103 T CA 0.802 62.992 62.100 0.149 0.000 1.146 103 T CB 0.031 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 0.786 123.602 122.820 -0.008 0.000 2.435 104 A HA 0.626 4.946 4.320 0.001 0.000 0.296 104 A C -0.453 176.797 177.584 -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 0.235 nan 8.150 nan 0.000 0.427 105 N N 1.731 119.909 118.700 -0.870 0.000 2.400 105 N HA 0.017 4.758 4.740 0.001 0.000 0.267 105 N C -0.835 174.630 175.510 -0.073 0.000 1.208 105 N CA 0.120 52.946 53.050 -0.374 0.000 0.951 105 N CB -0.058 38.223 38.487 -0.343 0.000 1.227 105 N HN 0.492 nan 8.380 nan 0.000 0.488 106 N N 1.866 120.575 118.700 0.015 0.000 2.671 106 N HA 0.039 4.780 4.740 0.001 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 0.235 nan 8.380 nan 0.000 0.512 107 S N 1.576 117.334 115.700 0.097 0.000 2.443 107 S HA 0.021 4.492 4.470 0.001 0.000 0.284 107 S C 1.468 176.103 174.600 0.059 0.000 1.206 107 S CA -0.594 57.682 58.200 0.126 0.000 1.074 107 S CB 0.391 63.677 63.200 0.144 0.000 0.963 107 S HN 0.532 nan 8.310 nan 0.000 0.501 108 N N 2.987 121.713 118.700 0.045 0.000 2.368 108 N HA 0.086 4.827 4.740 0.001 0.000 0.176 108 N C 1.120 176.649 175.510 0.031 0.000 1.021 108 N CA 0.737 53.798 53.050 0.019 0.000 0.888 108 N CB -0.641 37.841 38.487 -0.007 0.000 0.995 108 N HN 0.729 nan 8.380 nan 0.000 0.437 109 G N -0.254 108.587 108.800 0.068 0.000 2.246 109 G HA2 -0.237 3.724 3.960 0.001 0.000 0.273 109 G HA3 -0.237 3.724 3.960 0.001 0.000 0.273 109 G C -0.380 174.507 174.900 -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 0.904 120.765 119.914 -0.089 0.000 2.521 110 V HA 0.160 4.281 4.120 0.001 0.000 0.286 110 V C 0.876 176.646 176.094 -0.540 0.000 1.034 110 V CA -0.184 61.991 62.300 -0.209 0.000 1.045 110 V CB 1.486 33.239 31.823 -0.115 0.000 0.974 110 V HN 0.428 nan 8.190 nan 0.000 0.480 111 D N 4.830 124.837 120.400 -0.654 0.000 2.367 111 D HA 0.093 4.733 4.640 0.001 0.000 0.255 111 D C 1.049 177.078 176.300 -0.450 0.000 1.300 111 D CA -0.072 53.344 54.000 -0.973 0.000 0.959 111 D CB 0.714 41.222 40.800 -0.486 0.000 1.064 111 D HN 0.588 nan 8.370 nan 0.000 0.509 112 I N 0.983 121.352 120.570 -0.336 0.000 2.703 112 I HA -0.009 4.162 4.170 0.001 0.000 0.259 112 I C 1.459 177.592 176.117 0.026 0.000 1.151 112 I CA 0.019 61.281 61.300 -0.063 0.000 1.470 112 I CB -0.090 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 1.893 120.662 118.700 0.115 0.000 2.331 113 N HA -0.082 4.658 4.740 0.001 0.000 0.180 113 N C 1.202 176.750 175.510 0.063 0.000 1.019 113 N CA 1.137 54.256 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 -0.196 118.529 118.700 0.042 0.000 2.591 114 N HA 0.053 4.794 4.740 0.001 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 0.427 38.933 38.487 0.032 0.000 1.259 114 N HN 0.059 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 0.001 0.000 0.291 115 G HA3 0.455 4.415 3.960 0.001 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 -1.803 113.876 115.700 -0.035 0.000 2.669 116 S HA 0.840 5.311 4.470 0.001 0.000 0.270 116 S C 0.438 175.011 174.600 -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 2.467 nan 8.310 nan 0.000 0.552 117 G N -1.046 107.732 108.800 -0.036 0.000 2.371 117 G HA2 0.223 4.183 3.960 0.001 0.000 0.663 117 G HA3 0.223 4.183 3.960 0.001 0.000 0.663 117 G C -1.453 173.428 174.900 -0.032 0.000 1.311 117 G CA -0.494 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 0.520 120.417 119.914 -0.029 0.000 2.370 118 V HA 0.623 4.744 4.120 0.001 0.000 0.283 118 V C 0.256 176.344 176.094 -0.010 0.000 1.023 118 V CA -0.699 61.591 62.300 -0.018 0.000 0.857 118 V CB 1.333 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 6.284 127.515 121.223 0.012 0.000 2.260 119 L HA 0.479 4.820 4.340 0.001 0.000 0.289 119 L C -0.044 176.870 176.870 0.074 0.000 1.057 119 L CA 0.278 55.147 54.840 0.048 0.000 0.811 119 L CB 0.420 42.539 42.059 0.101 0.000 1.184 119 L HN 0.575 nan 8.230 nan 0.000 0.429 120 K N 4.600 125.047 120.400 0.078 0.000 2.274 120 K HA 0.711 5.032 4.320 0.001 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 34.992 32.500 0.005 0.000 1.102 120 K HN 0.432 nan 8.250 nan 0.000 0.436 121 V N 3.589 123.690 119.914 0.310 0.000 2.697 121 V HA 0.172 4.293 4.120 0.001 0.000 0.300 121 V C -1.100 175.184 176.094 0.317 0.000 1.115 121 V CA -0.831 61.653 62.300 0.308 0.000 0.912 121 V CB 1.453 33.411 31.823 0.225 0.000 1.024 121 V HN 1.045 nan 8.190 nan 0.000 0.431 122 C N 6.951 126.334 119.300 0.139 0.000 2.593 122 C HA 0.570 5.030 4.460 0.001 0.000 0.409 122 C C 1.177 176.193 174.990 0.043 0.000 1.304 122 C CA 0.385 59.277 59.018 -0.210 0.000 2.007 122 C CB -0.381 27.156 27.740 -0.338 0.000 2.614 122 C HN 0.981 nan 8.230 nan 0.000 0.585 123 F N 1.245 121.142 119.950 -0.089 0.000 2.784 123 F HA 0.499 5.027 4.527 0.001 0.000 0.316 123 F C -0.040 175.737 175.800 -0.038 0.000 1.026 123 F CA -0.354 57.615 58.000 -0.052 0.000 1.188 123 F CB -0.018 38.946 39.000 -0.061 0.000 0.999 123 F HN 0.403 nan 8.300 nan 0.000 0.605 124 D N 0.918 121.004 120.400 -0.523 0.000 2.964 124 D HA 0.515 5.156 4.640 0.001 0.000 0.234 124 D C -1.222 174.889 176.300 -0.315 0.000 1.223 124 D CA -0.231 53.583 54.000 -0.309 0.000 0.889 124 D CB 2.456 43.123 40.800 -0.221 0.000 1.609 124 D HN 0.145 nan 8.370 nan 0.000 0.523 125 I N 2.489 122.916 120.570 -0.238 0.000 2.330 125 I HA 0.401 4.572 4.170 0.001 0.000 0.289 125 I C -0.491 175.468 176.117 -0.263 0.000 1.001 125 I CA -0.966 60.125 61.300 -0.349 0.000 1.193 125 I CB 1.709 39.473 38.000 -0.394 0.000 1.345 125 I HN 0.016 nan 8.210 nan 0.000 0.461 126 V N 5.038 124.795 119.914 -0.261 0.000 2.334 126 V HA 0.302 4.422 4.120 0.001 0.000 0.281 126 V C 0.184 176.179 176.094 -0.166 0.000 1.016 126 V CA -0.451 61.745 62.300 -0.172 0.000 0.832 126 V CB 1.398 33.146 31.823 -0.125 0.000 0.999 126 V HN 0.730 nan 8.190 nan 0.000 0.439 127 T N 4.214 118.687 114.554 -0.135 0.000 2.743 127 T HA 0.516 4.866 4.350 0.001 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 0.842 69.655 68.868 -0.092 0.000 0.912 127 T HN 0.882 nan 8.240 nan 0.000 0.483 128 T N -0.024 114.495 114.554 -0.058 0.000 2.930 128 T HA 0.794 5.144 4.350 0.001 0.000 0.290 128 T C 0.255 174.937 174.700 -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 0.032 115.718 115.700 -0.024 0.000 2.753 129 S HA 0.689 5.159 4.470 0.001 0.000 0.302 129 S C 1.643 176.235 174.600 -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 0.235 109.028 108.800 -0.010 0.000 2.422 130 G HA2 -0.032 3.929 3.960 0.001 0.000 0.218 130 G HA3 -0.032 3.929 3.960 0.001 0.000 0.218 130 G C 1.340 176.234 174.900 -0.009 0.000 1.140 130 G CA 1.393 46.489 45.100 -0.008 0.000 0.775 130 G HN 0.910 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 4.824 4.350 0.001 0.000 0.246 131 T C 1.253 175.944 174.700 -0.014 0.000 1.036 131 T CA 1.062 63.155 62.100 -0.011 0.000 1.160 131 T CB 0.088 68.949 68.868 -0.011 0.000 0.869 131 T HN 0.491 nan 8.240 nan 0.000 0.419 132 G N 0.447 109.236 108.800 -0.018 0.000 2.911 132 G HA2 0.535 4.496 3.960 0.001 0.000 0.299 132 G HA3 0.535 4.496 3.960 0.001 0.000 0.299 132 G C -1.360 173.522 174.900 -0.030 0.000 1.283 132 G CA -0.584 44.502 45.100 -0.024 0.000 0.805 132 G HN 0.348 nan 8.290 nan 0.000 0.548 133 V N 1.365 121.257 119.914 -0.038 0.000 2.521 133 V HA 0.252 4.373 4.120 0.001 0.000 0.286 133 V C 1.693 177.762 176.094 -0.043 0.000 1.034 133 V CA 0.915 63.187 62.300 -0.047 0.000 1.045 133 V CB 0.626 32.413 31.823 -0.060 0.000 0.974 133 V HN 1.027 nan 8.190 nan 0.000 0.480 134 T N 0.624 115.152 114.554 -0.044 0.000 3.004 134 T HA 0.154 4.505 4.350 0.001 0.000 0.243 134 T C 0.652 175.327 174.700 -0.042 0.000 1.020 134 T CA 0.566 62.643 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 -0.431 115.238 115.700 -0.052 0.000 2.550 135 S HA 0.608 5.079 4.470 0.001 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 0.327 nan 8.310 nan 0.000 0.465 136 T N 0.911 115.425 114.554 -0.066 0.000 2.881 136 T HA 0.624 4.974 4.350 0.001 0.000 0.290 136 T C -1.533 173.129 174.700 -0.063 0.000 1.000 136 T CA -0.538 61.517 62.100 -0.075 0.000 0.978 136 T CB 1.149 69.974 68.868 -0.071 0.000 0.997 136 T HN 0.795 nan 8.240 nan 0.000 0.443 137 K N 5.526 125.880 120.400 -0.076 0.000 2.507 137 K HA 0.583 4.903 4.320 0.001 0.000 0.252 137 K C -2.822 173.746 176.600 -0.052 0.000 0.943 137 K CA -2.235 54.017 56.287 -0.059 0.000 0.808 137 K CB 1.829 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 0.194 nan 4.420 nan 0.000 0.286 138 P C -0.196 177.107 177.300 0.005 0.000 1.261 138 P CA -0.625 62.476 63.100 0.001 0.000 0.821 138 P CB 0.705 32.420 31.700 0.025 0.000 1.013 139 I N 2.633 123.215 120.570 0.020 0.000 2.618 139 I HA -0.015 4.155 4.170 0.001 0.000 0.284 139 I C 0.999 177.136 176.117 0.033 0.000 1.146 139 I CA -0.179 61.141 61.300 0.033 0.000 1.425 139 I CB 0.612 38.642 38.000 0.050 0.000 1.383 139 I HN 0.198 nan 8.210 nan 0.000 0.562 140 V N 5.128 125.056 119.914 0.025 0.000 2.599 140 V HA 0.032 4.152 4.120 0.001 0.000 0.300 140 V C 0.343 176.447 176.094 0.015 0.000 1.034 140 V CA -0.603 61.706 62.300 0.015 0.000 1.115 140 V CB -0.164 31.666 31.823 0.013 0.000 0.934 140 V HN 0.742 nan 8.190 nan 0.000 0.485 141 Q N 3.303 123.105 119.800 0.003 0.000 2.423 141 Q HA 0.306 4.647 4.340 0.001 0.000 0.235 141 Q C 0.071 176.068 176.000 -0.005 0.000 1.100 141 Q CA -0.158 55.642 55.803 -0.004 0.000 0.908 141 Q CB 0.675 29.400 28.738 -0.021 0.000 1.312 141 Q HN 0.908 nan 8.270 nan 0.000 0.497 142 T N 1.490 116.045 114.554 0.002 0.000 2.814 142 T HA 0.163 4.514 4.350 0.001 0.000 0.297 142 T C 0.236 174.933 174.700 -0.006 0.000 0.956 142 T CA -0.199 61.902 62.100 0.002 0.000 1.123 142 T CB 0.602 69.476 68.868 0.010 0.000 0.902 142 T HN 0.291 nan 8.240 nan 0.000 0.528 143 S N 3.003 118.700 115.700 -0.007 0.000 2.406 143 S HA 0.258 4.729 4.470 0.001 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 0.468 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 4.344 118.895 114.554 -0.005 0.000 2.769 144 T HA 0.404 4.755 4.350 0.001 0.000 0.293 144 T C -0.048 174.650 174.700 -0.003 0.000 0.931 144 T CA 0.068 62.167 62.100 -0.002 0.000 1.139 144 T CB -0.125 68.744 68.868 0.001 0.000 0.881 144 T HN 0.350 nan 8.240 nan 0.000 0.532 145 L N 2.327 123.549 121.223 -0.003 0.000 2.350 145 L HA 0.464 4.805 4.340 0.001 0.000 0.260 145 L C 1.092 177.961 176.870 -0.002 0.000 1.015 145 L CA -0.922 53.916 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 0.416 nan 8.230 nan 0.000 0.416 146 D N -0.287 120.112 120.400 -0.001 0.000 2.214 146 D HA 0.021 4.662 4.640 0.001 0.000 0.217 146 D C 0.146 176.445 176.300 -0.003 0.000 0.973 146 D CA 0.948 54.948 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 -0.868 114.830 115.700 -0.004 0.000 2.536 147 S HA 0.603 5.073 4.470 0.001 0.000 0.271 147 S C -1.291 173.304 174.600 -0.007 0.000 1.134 147 S CA -0.718 57.478 58.200 -0.006 0.000 0.897 147 S CB 0.824 64.020 63.200 -0.006 0.000 1.094 147 S HN 0.075 nan 8.310 nan 0.000 0.473 148 I N 2.892 123.457 120.570 -0.009 0.000 2.436 148 I HA 0.414 4.584 4.170 0.001 0.000 0.289 148 I C -0.170 175.940 176.117 -0.011 0.000 1.010 148 I CA -0.554 60.740 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 6.130 121.823 115.700 -0.011 0.000 2.474 149 S HA 0.559 5.029 4.470 0.001 0.000 0.320 149 S C -0.861 173.732 174.600 -0.012 0.000 1.067 149 S CA -0.453 57.740 58.200 -0.012 0.000 1.127 149 S CB 0.689 63.882 63.200 -0.011 0.000 0.971 149 S HN 0.427 nan 8.310 nan 0.000 0.472 150 V N 5.532 125.438 119.914 -0.013 0.000 2.864 150 V HA 0.546 4.667 4.120 0.001 0.000 0.314 150 V C 0.253 176.338 176.094 -0.014 0.000 1.073 150 V CA -0.682 61.610 62.300 -0.013 0.000 0.956 150 V CB 2.136 33.951 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 0.123 4.864 4.740 0.001 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 0.712 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 0.001 0.000 0.230 152 D C -0.680 175.614 176.300 -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 0.001 0.000 0.289 153 M C -1.651 174.644 176.300 -0.009 0.000 1.206 153 M CA -0.337 54.957 55.300 -0.011 0.000 0.892 153 M CB 2.634 35.227 32.600 -0.012 0.000 1.712 153 M HN 0.180 nan 8.290 nan 0.000 0.462 154 T N 2.650 117.199 114.554 -0.009 0.000 2.890 154 T HA 0.548 4.898 4.350 0.001 0.000 0.295 154 T C -1.107 173.589 174.700 -0.008 0.000 0.993 154 T CA -0.526 61.569 62.100 -0.008 0.000 0.979 154 T CB 1.447 70.311 68.868 -0.007 0.000 0.967 154 T HN 0.390 nan 8.240 nan 0.000 0.441 155 V N 3.417 123.326 119.914 -0.007 0.000 2.384 155 V HA 0.350 4.471 4.120 0.001 0.000 0.287 155 V C 1.233 177.324 176.094 -0.005 0.000 1.020 155 V CA -0.474 61.823 62.300 -0.006 0.000 0.850 155 V CB 1.553 33.372 31.823 -0.006 0.000 0.987 155 V HN 1.069 nan 8.190 nan 0.000 0.436 156 S N 2.878 118.574 115.700 -0.006 0.000 2.470 156 S HA 0.130 4.600 4.470 0.001 0.000 0.222 156 S C 1.342 175.939 174.600 -0.004 0.000 1.024 156 S CA 0.508 58.704 58.200 -0.005 0.000 0.931 156 S CB 0.380 63.576 63.200 -0.007 0.000 0.791 156 S HN 0.804 nan 8.310 nan 0.000 0.513 157 G N 0.822 109.620 108.800 -0.004 0.000 2.543 157 G HA2 0.619 4.579 3.960 0.001 0.000 0.221 157 G HA3 0.619 4.579 3.960 0.001 0.000 0.221 157 G C -0.171 174.728 174.900 -0.001 0.000 1.902 157 G CA 0.111 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 -1.532 114.167 115.700 -0.001 0.000 2.587 158 S HA 0.502 4.973 4.470 0.001 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 1.504 64.705 63.200 0.002 0.000 1.118 158 S HN 0.350 nan 8.310 nan 0.000 0.462 159 I N 1.685 122.254 120.570 -0.001 0.000 2.404 159 I HA 0.359 4.530 4.170 0.001 0.000 0.293 159 I C -0.876 175.240 176.117 -0.001 0.000 0.992 159 I CA -0.430 60.869 61.300 -0.002 0.000 1.149 159 I CB 1.690 39.687 38.000 -0.004 0.000 1.315 159 I HN 0.563 nan 8.210 nan 0.000 0.446 160 D N 6.467 126.867 120.400 -0.000 0.000 2.467 160 D HA 0.363 5.003 4.640 0.001 0.000 0.220 160 D C -0.523 175.776 176.300 -0.002 0.000 1.103 160 D CA -0.387 53.614 54.000 0.001 0.000 0.886 160 D CB 0.853 41.655 40.800 0.004 0.000 1.025 160 D HN 0.296 nan 8.370 nan 0.000 0.514 161 V N 2.115 122.027 119.914 -0.004 0.000 2.617 161 V HA 0.693 4.814 4.120 0.001 0.000 0.298 161 V C -2.268 173.821 176.094 -0.008 0.000 1.048 161 V CA -2.063 60.232 62.300 -0.009 0.000 0.964 161 V CB 0.993 32.808 31.823 -0.013 0.000 1.004 161 V HN 0.368 nan 8.190 nan 0.000 0.466 162 P HA 0.301 nan 4.420 nan 0.000 0.267 162 P C -0.618 176.674 177.300 -0.013 0.000 1.209 162 P CA 0.051 63.146 63.100 -0.009 0.000 0.763 162 P CB 0.731 32.422 31.700 -0.014 0.000 0.816 163 V N 4.439 124.355 119.914 0.004 0.000 2.483 163 V HA 0.364 4.484 4.120 0.001 0.000 0.295 163 V C 0.165 176.282 176.094 0.039 0.000 1.035 163 V CA -0.422 61.888 62.300 0.016 0.000 0.896 163 V CB 1.417 33.256 31.823 0.027 0.000 0.986 163 V HN 0.473 nan 8.190 nan 0.000 0.447 164 Q N 2.124 121.964 119.800 0.066 0.000 2.304 164 Q HA 0.511 4.852 4.340 0.001 0.000 0.270 164 Q C -0.744 175.471 176.000 0.360 0.000 1.035 164 Q CA -0.513 55.395 55.803 0.175 0.000 0.781 164 Q CB 2.707 31.502 28.738 0.095 0.000 1.261 164 Q HN 0.963 nan 8.270 nan 0.000 0.444 165 T N -0.030 114.696 114.554 0.287 0.000 2.895 165 T HA 0.795 5.145 4.350 0.001 0.000 0.283 165 T C -0.634 174.077 174.700 0.019 0.000 1.014 165 T CA -0.770 61.439 62.100 0.181 0.000 1.037 165 T CB 1.476 70.396 68.868 0.087 0.000 1.006 165 T HN 0.385 nan 8.240 nan 0.000 0.468 166 L N 1.528 122.632 121.223 -0.199 0.000 2.513 166 L HA 0.631 4.971 4.340 0.001 0.000 0.261 166 L C -0.901 175.833 176.870 -0.228 0.000 0.945 166 L CA -0.239 54.357 54.840 -0.407 0.000 0.848 166 L CB 2.730 44.089 42.059 -1.167 0.000 1.334 166 L HN 0.941 nan 8.230 nan 0.000 0.407 167 T N 3.527 117.993 114.554 -0.146 0.000 3.064 167 T HA 0.439 4.790 4.350 0.001 0.000 0.367 167 T C -0.765 173.906 174.700 -0.048 0.000 1.202 167 T CA -0.309 61.750 62.100 -0.068 0.000 1.133 167 T CB 0.821 69.665 68.868 -0.039 0.000 1.074 167 T HN 0.232 nan 8.240 nan 0.000 0.519 168 V N 3.478 123.368 119.914 -0.040 0.000 2.406 168 V HA 0.253 4.373 4.120 0.001 0.000 0.272 168 V C 0.421 176.540 176.094 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 4.092 124.323 120.200 0.052 0.000 1.893 169 E HA 0.241 4.592 4.350 0.001 0.000 0.269 169 E C 1.143 177.795 176.600 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 3.009 125.888 122.820 0.098 0.000 2.032 170 A HA 0.031 4.351 4.320 0.001 0.000 0.221 170 A C 1.190 178.836 177.584 0.104 0.000 1.165 170 A CA 1.406 53.510 52.037 0.112 0.000 0.645 170 A CB -0.342 18.735 19.000 0.129 0.000 0.807 170 A HN 0.757 nan 8.150 nan 0.000 0.453 171 G N -2.560 106.285 108.800 0.074 0.000 2.541 171 G HA2 0.060 4.020 3.960 0.001 0.000 0.686 171 G HA3 0.060 4.020 3.960 0.001 0.000 0.686 171 G C 0.059 174.956 174.900 -0.004 0.000 1.286 171 G CA -0.041 45.085 45.100 0.044 0.000 0.894 171 G HN 0.763 nan 8.290 nan 0.000 0.575 172 N N -0.914 117.763 118.700 -0.039 0.000 2.857 172 N HA -0.254 4.487 4.740 0.001 0.000 0.242 172 N C 1.550 176.999 175.510 -0.102 0.000 0.983 172 N CA 3.232 56.220 53.050 -0.103 0.000 0.934 172 N CB -1.028 37.347 38.487 -0.186 0.000 1.115 172 N HN 2.649 nan 8.380 nan 0.000 0.593 173 G N -0.498 108.272 108.800 -0.049 0.000 2.183 173 G HA2 -0.156 3.804 3.960 0.001 0.000 0.168 173 G HA3 -0.156 3.804 3.960 0.001 0.000 0.168 173 G C -0.417 174.489 174.900 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 1.198 122.439 121.223 0.029 0.000 2.307 174 L HA 0.819 5.160 4.340 0.001 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 4.593 124.507 119.800 0.190 0.000 2.353 175 Q HA 0.612 4.953 4.340 0.001 0.000 0.268 175 Q C -1.962 174.171 176.000 0.221 0.000 1.045 175 Q CA -0.721 55.194 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 0.724 nan 8.270 nan 0.000 0.447 176 L N 2.665 123.970 121.223 0.137 0.000 2.362 176 L HA 0.454 4.795 4.340 0.001 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 2.042 44.092 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 0.101 0.000 2.425 177 Q HA 0.463 4.803 4.340 0.001 0.000 0.254 177 Q C -1.427 174.605 176.000 0.052 0.000 1.032 177 Q CA -0.687 55.176 55.803 0.101 0.000 0.798 177 Q CB 1.479 30.355 28.738 0.229 0.000 1.210 177 Q HN 0.517 nan 8.270 nan 0.000 0.491 178 L N 2.267 123.498 121.223 0.013 0.000 2.325 178 L HA 0.536 4.877 4.340 0.001 0.000 0.279 178 L C 0.178 177.154 176.870 0.178 0.000 1.054 178 L CA -0.065 54.829 54.840 0.089 0.000 0.804 178 L CB 1.841 43.944 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 0.260 4.611 4.350 0.001 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 0.768 69.695 68.868 0.099 0.000 1.010 179 T HN 0.393 nan 8.240 nan 0.000 0.466 180 K N 3.399 123.870 120.400 0.118 0.000 2.234 180 K HA 0.414 4.735 4.320 0.001 0.000 0.277 180 K C -0.698 175.846 176.600 -0.094 0.000 1.038 180 K CA -0.620 55.592 56.287 -0.125 0.000 0.888 180 K CB 0.607 32.783 32.500 -0.540 0.000 1.091 180 K HN 0.411 nan 8.250 nan 0.000 0.467 181 K N 3.188 123.540 120.400 -0.080 0.000 2.345 181 K HA 0.145 4.466 4.320 0.001 0.000 0.255 181 K C -0.382 176.184 176.600 -0.057 0.000 0.934 181 K CA -0.748 55.509 56.287 -0.050 0.000 0.801 181 K CB 1.313 33.800 32.500 -0.021 0.000 1.137 181 K HN 0.802 nan 8.250 nan 0.000 0.424 182 N N 2.518 121.187 118.700 -0.053 0.000 2.741 182 N HA -0.246 4.494 4.740 0.001 0.000 0.250 182 N C -0.762 174.707 175.510 -0.069 0.000 1.115 182 N CA 0.943 53.962 53.050 -0.051 0.000 0.724 182 N CB -1.109 37.355 38.487 -0.038 0.000 1.090 182 N HN 0.946 nan 8.380 nan 0.000 0.558 183 N N -1.757 116.883 118.700 -0.100 0.000 2.693 183 N HA -0.277 4.464 4.740 0.001 0.000 0.249 183 N C 0.036 175.482 175.510 -0.106 0.000 1.119 183 N CA 1.532 54.507 53.050 -0.125 0.000 0.717 183 N CB -0.631 37.798 38.487 -0.096 0.000 1.071 183 N HN 0.792 nan 8.380 nan 0.000 0.555 184 D N -0.675 119.671 120.400 -0.091 0.000 3.018 184 D HA 0.138 4.779 4.640 0.001 0.000 0.198 184 D C -0.093 176.202 176.300 -0.009 0.000 1.474 184 D CA -0.211 53.766 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 0.069 nan 8.370 nan 0.000 0.310 185 L N 2.506 123.743 121.223 0.023 0.000 2.319 185 L HA 0.511 4.851 4.340 0.001 0.000 0.280 185 L C -1.163 175.597 176.870 -0.183 0.000 1.099 185 L CA -0.128 54.702 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 -0.384 0.000 2.588 186 V HA 0.459 4.579 4.120 0.001 0.000 0.304 186 V C -0.081 175.863 176.094 -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 33.208 31.823 -0.521 0.000 0.996 186 V HN 0.564 nan 8.190 nan 0.000 0.425 187 I N 4.541 125.068 120.570 -0.073 0.000 2.354 187 I HA 0.377 4.547 4.170 0.001 0.000 0.286 187 I C -0.398 175.728 176.117 0.014 0.000 1.007 187 I CA -0.707 60.577 61.300 -0.026 0.000 1.167 187 I CB 1.812 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 7.325 127.240 119.914 0.002 0.000 2.461 188 V HA 0.336 4.456 4.120 0.001 0.000 0.275 188 V C 0.356 176.314 176.094 -0.226 0.000 1.047 188 V CA -0.489 61.751 62.300 -0.099 0.000 0.955 188 V CB 0.961 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 4.138 124.536 120.500 -0.171 0.000 2.265 189 R HA 0.486 4.826 4.340 0.001 0.000 0.328 189 R C -1.148 174.987 176.300 -0.274 0.000 0.969 189 R CA -0.399 55.603 56.100 -0.164 0.000 0.832 189 R CB 1.218 31.573 30.300 0.092 0.000 1.139 189 R HN 0.521 nan 8.270 nan 0.000 0.457 190 F N 3.501 123.304 119.950 -0.246 0.000 2.427 190 F HA 0.334 4.861 4.527 0.001 0.000 0.352 190 F C 0.120 175.614 175.800 -0.510 0.000 1.100 190 F CA 0.332 58.229 58.000 -0.170 0.000 1.191 190 F CB 0.451 39.456 39.000 0.009 0.000 1.128 190 F HN 0.315 nan 8.300 nan 0.000 0.533 191 F N 0.312 120.426 119.950 0.274 0.000 2.662 191 F HA 0.732 5.259 4.527 0.001 0.000 0.312 191 F C 0.517 176.402 175.800 0.141 0.000 1.113 191 F CA -0.667 57.435 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 0.744 109.736 108.800 0.320 0.000 2.482 192 G HA2 0.170 4.130 3.960 0.001 0.000 0.214 192 G HA3 0.170 4.130 3.960 0.001 0.000 0.214 192 G C -1.203 173.772 174.900 0.124 0.000 1.271 192 G CA -0.497 44.711 45.100 0.180 0.000 0.944 192 G HN 0.994 nan 8.290 nan 0.000 0.568 193 S N -0.970 114.770 115.700 0.067 0.000 2.680 193 S HA 0.505 4.976 4.470 0.001 0.000 0.262 193 S C -0.325 174.257 174.600 -0.030 0.000 1.138 193 S CA 0.156 58.374 58.200 0.030 0.000 1.072 193 S CB 1.611 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 0.737 4.857 4.120 0.001 0.000 0.291 194 V C -0.099 175.864 176.094 -0.218 0.000 1.049 194 V CA 0.425 62.608 62.300 -0.194 0.000 1.038 194 V CB 1.139 32.742 31.823 -0.367 0.000 0.980 194 V HN 1.011 nan 8.190 nan 0.000 0.481 195 S N 3.497 119.054 115.700 -0.238 0.000 2.541 195 S HA 0.547 5.018 4.470 0.001 0.000 0.271 195 S C -0.579 173.872 174.600 -0.248 0.000 1.133 195 S CA -0.652 57.415 58.200 -0.221 0.000 0.876 195 S CB 1.246 64.358 63.200 -0.147 0.000 1.105 195 S HN 1.015 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 0.001 0.000 0.265 196 N C -1.270 174.044 175.510 -0.327 0.000 1.100 196 N CA 0.928 53.825 53.050 -0.255 0.000 0.715 196 N CB -1.261 37.109 38.487 -0.196 0.000 0.881 196 N HN 0.808 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 0.001 0.000 0.295 197 I C -0.973 174.886 176.117 -0.430 0.000 1.219 197 I CA -0.339 60.661 61.300 -0.500 0.000 1.030 197 I CB 1.941 39.495 38.000 -0.743 0.000 1.259 197 I HN 0.176 nan 8.210 nan 0.000 0.423 198 Q N 4.465 124.054 119.800 -0.351 0.000 2.297 198 Q HA 0.506 4.846 4.340 0.001 0.000 0.269 198 Q C -1.025 175.083 176.000 0.180 0.000 1.051 198 Q CA -1.197 54.509 55.803 -0.163 0.000 0.869 198 Q CB 1.887 30.368 28.738 -0.428 0.000 1.346 198 Q HN 0.507 nan 8.270 nan 0.000 0.457 199 K N -0.344 120.191 120.400 0.225 0.000 2.412 199 K HA 0.333 4.653 4.320 0.001 0.000 0.281 199 K C 0.556 177.082 176.600 -0.124 0.000 1.027 199 K CA 0.459 56.827 56.287 0.135 0.000 0.989 199 K CB 0.220 32.815 32.500 0.159 0.000 0.935 199 K HN 0.829 nan 8.250 nan 0.000 0.475 200 G N 2.367 110.669 108.800 -0.830 0.000 2.179 200 G HA2 -0.253 3.707 3.960 0.001 0.000 0.260 200 G HA3 -0.253 3.707 3.960 0.001 0.000 0.260 200 G C -0.761 173.813 174.900 -0.544 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 1.002 122.087 121.300 -0.358 0.000 2.315 201 W HA 0.629 5.289 4.660 0.000 0.000 0.316 201 W C 0.604 177.048 176.519 -0.125 0.000 1.211 201 W CA -0.749 56.492 57.345 -0.173 0.000 1.201 201 W CB 0.563 29.956 29.460 -0.112 0.000 1.184 201 W HN 0.223 nan 8.180 nan 0.000 0.544 202 N N 2.659 121.409 118.700 0.084 0.000 2.492 202 N HA 0.148 4.889 4.740 0.001 0.000 0.260 202 N C -0.270 175.328 175.510 0.146 0.000 1.215 202 N CA 0.039 53.132 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 0.055 4.536 4.480 0.001 0.000 0.352 203 M C 1.629 178.021 176.300 0.153 0.000 1.343 203 M CA -0.347 55.018 55.300 0.109 0.000 1.115 203 M CB 1.064 33.723 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 4.325 4.470 0.001 0.000 0.230 204 S C 1.155 175.840 174.600 0.142 0.000 1.052 204 S CA 1.190 59.463 58.200 0.123 0.000 1.068 204 S CB -1.044 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 1.300 110.179 108.800 0.131 0.000 2.468 205 G HA2 0.408 4.369 3.960 0.001 0.000 0.264 205 G HA3 0.408 4.369 3.960 0.001 0.000 0.264 205 G C -0.168 174.860 174.900 0.214 0.000 1.460 205 G CA -0.055 45.123 45.100 0.131 0.000 1.060 205 G HN 0.437 nan 8.290 nan 0.000 0.543 206 T N 0.155 114.814 114.554 0.175 0.000 2.937 206 T HA 0.112 4.462 4.350 0.001 0.000 0.316 206 T C -0.593 174.323 174.700 0.359 0.000 1.079 206 T CA 0.336 62.559 62.100 0.205 0.000 1.131 206 T CB 0.529 69.466 68.868 0.115 0.000 1.000 206 T HN 0.308 nan 8.240 nan 0.000 0.549 207 W N 1.198 122.516 121.300 0.029 0.000 2.436 207 W HA 0.485 5.146 4.660 0.001 0.000 0.347 207 W C -0.366 176.173 176.519 0.034 0.000 1.136 207 W CA -1.319 56.049 57.345 0.037 0.000 1.286 207 W CB 0.345 29.829 29.460 0.039 0.000 1.253 207 W HN 0.328 nan 8.180 nan 0.000 0.617 208 V N 3.201 123.242 119.914 0.210 0.000 2.585 208 V HA -0.075 4.045 4.120 0.001 0.000 0.296 208 V C -0.035 176.170 176.094 0.186 0.000 1.035 208 V CA -0.327 62.058 62.300 0.141 0.000 1.084 208 V CB -0.307 31.575 31.823 0.098 0.000 0.953 208 V HN 0.348 nan 8.190 nan 0.000 0.483 209 D N 3.137 123.628 120.400 0.152 0.000 2.423 209 D HA 0.101 4.741 4.640 0.001 0.000 0.238 209 D C 1.181 177.623 176.300 0.237 0.000 1.142 209 D CA -0.077 54.030 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 1.927 122.544 120.500 0.194 0.000 2.119 210 R HA -0.142 4.198 4.340 0.001 0.000 0.246 210 R C -0.858 175.546 176.300 0.174 0.000 1.146 210 R CA 1.386 57.587 56.100 0.168 0.000 0.962 210 R CB -0.715 29.659 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 1.141 64.299 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 -1.247 118.762 119.950 0.098 0.000 2.704 212 F HA 0.213 4.740 4.527 0.001 0.000 0.304 212 F C 1.234 177.148 175.800 0.190 0.000 1.094 212 F CA -0.416 57.665 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 2.437 123.105 120.500 0.280 0.000 2.442 213 R HA 0.151 4.492 4.340 0.001 0.000 0.291 213 R C -2.355 174.060 176.300 0.191 0.000 1.069 213 R CA -1.415 54.805 56.100 0.200 0.000 1.022 213 R CB -0.109 30.282 30.300 0.152 0.000 0.976 213 R HN -0.070 nan 8.270 nan 0.000 0.443 214 P HA 0.142 nan 4.420 nan 0.000 0.280 214 P C -0.325 177.040 177.300 0.109 0.000 1.272 214 P CA -0.350 62.862 63.100 0.188 0.000 0.819 214 P CB 0.997 32.795 31.700 0.164 0.000 1.122 215 A N 0.473 123.356 122.820 0.106 0.000 1.929 215 A HA 0.299 4.619 4.320 0.001 0.000 0.216 215 A C 1.202 178.817 177.584 0.053 0.000 1.176 215 A CA 1.717 53.797 52.037 0.071 0.000 0.628 215 A CB -0.996 18.044 19.000 0.066 0.000 0.816 215 A HN 0.732 nan 8.150 nan 0.000 0.444 216 A N -1.498 121.354 122.820 0.052 0.000 2.435 216 A HA 0.588 4.909 4.320 0.001 0.000 0.296 216 A C -0.212 177.374 177.584 0.004 0.000 1.147 216 A CA -0.206 51.847 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 0.924 nan 8.150 nan 0.000 0.427 217 V N 1.720 121.626 119.914 -0.013 0.000 2.458 217 V HA 0.158 4.279 4.120 0.001 0.000 0.287 217 V C -0.532 175.532 176.094 -0.049 0.000 1.009 217 V CA 0.352 62.632 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 5.109 124.852 119.800 -0.096 0.000 2.340 218 Q HA 0.378 4.719 4.340 0.001 0.000 0.259 218 Q C -0.208 175.748 176.000 -0.073 0.000 0.964 218 Q CA -0.081 55.650 55.803 -0.119 0.000 0.900 218 Q CB 1.634 30.200 28.738 -0.286 0.000 1.228 218 Q HN 0.800 nan 8.270 nan 0.000 0.449 219 S N 3.809 119.489 115.700 -0.032 0.000 2.400 219 S HA 0.396 4.866 4.470 0.001 0.000 0.295 219 S C 0.139 174.756 174.600 0.028 0.000 1.113 219 S CA -0.443 57.783 58.200 0.043 0.000 1.064 219 S CB 0.154 63.278 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 0.125 0.000 2.305 220 L HA 0.479 4.819 4.340 0.001 0.000 0.284 220 L C -0.426 176.510 176.870 0.110 0.000 1.013 220 L CA -0.915 53.994 54.840 0.115 0.000 0.819 220 L CB 1.472 43.618 42.059 0.146 0.000 1.227 220 L HN 0.306 nan 8.230 nan 0.000 0.417 221 V N 2.460 122.352 119.914 -0.037 0.000 2.530 221 V HA 0.613 4.733 4.120 0.001 0.000 0.282 221 V C 0.770 176.591 176.094 -0.456 0.000 1.048 221 V CA -0.201 61.947 62.300 -0.253 0.000 0.997 221 V CB 1.098 32.795 31.823 -0.210 0.000 0.987 221 V HN 0.896 nan 8.190 nan 0.000 0.477 222 G N 2.301 110.370 108.800 -1.219 0.000 3.013 222 G HA2 0.611 4.572 3.960 0.001 0.000 0.278 222 G HA3 0.611 4.572 3.960 0.001 0.000 0.278 222 G C -1.419 172.787 174.900 -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 0.001 0.000 0.367 223 H C -1.294 173.976 175.328 -0.097 0.000 1.144 223 H CA -0.576 55.288 56.048 -0.307 0.000 1.180 223 H CB 1.914 31.583 29.762 -0.155 0.000 1.758 223 H HN 0.219 nan 8.280 nan 0.000 0.541 224 F N 2.429 122.135 119.950 -0.406 0.000 2.413 224 F HA 0.326 4.853 4.527 0.001 0.000 0.359 224 F C 1.061 176.712 175.800 -0.249 0.000 1.122 224 F CA -0.366 57.505 58.000 -0.214 0.000 1.160 224 F CB 0.678 39.587 39.000 -0.152 0.000 1.146 224 F HN 0.501 nan 8.300 nan 0.000 0.514 225 A N 2.897 125.800 122.820 0.138 0.000 2.548 225 A HA 0.406 4.727 4.320 0.001 0.000 0.247 225 A C 1.365 179.028 177.584 0.133 0.000 1.067 225 A CA 0.607 52.743 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 1.552 nan 8.150 nan 0.000 0.504 226 G N 2.206 111.096 108.800 0.149 0.000 2.179 226 G HA2 -0.232 3.729 3.960 0.001 0.000 0.260 226 G HA3 -0.232 3.729 3.960 0.001 0.000 0.260 226 G C 0.403 175.364 174.900 0.103 0.000 0.977 226 G CA 0.757 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 -0.536 120.035 120.500 0.118 0.000 3.029 227 R HA 0.594 4.934 4.340 0.001 0.000 0.239 227 R C 0.021 176.426 176.300 0.176 0.000 1.351 227 R CA -0.183 55.971 56.100 0.089 0.000 1.052 227 R CB 0.506 30.822 30.300 0.026 0.000 1.354 227 R HN 0.153 nan 8.270 nan 0.000 0.499 228 D N -1.151 119.341 120.400 0.153 0.000 2.479 228 D HA 0.002 4.643 4.640 0.001 0.000 0.218 228 D C -0.226 176.197 176.300 0.206 0.000 1.177 228 D CA -0.215 53.922 54.000 0.228 0.000 0.830 228 D CB 0.213 41.094 40.800 0.136 0.000 1.014 228 D HN 0.458 nan 8.370 nan 0.000 0.503 229 T N -1.049 113.593 114.554 0.146 0.000 2.875 229 T HA 0.632 4.982 4.350 0.001 0.000 0.284 229 T C 0.305 175.193 174.700 0.313 0.000 0.995 229 T CA -0.608 61.612 62.100 0.201 0.000 1.060 229 T CB 1.821 70.761 68.868 0.119 0.000 0.967 229 T HN 0.120 nan 8.240 nan 0.000 0.476 230 S N 1.540 117.434 115.700 0.324 0.000 2.671 230 S HA 0.911 5.381 4.470 0.001 0.000 0.299 230 S C -0.870 173.862 174.600 0.220 0.000 1.116 230 S CA -1.074 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 -1.509 118.292 119.950 -0.248 0.000 2.664 231 F HA 0.788 5.316 4.527 0.001 0.000 0.317 231 F C -0.897 174.704 175.800 -0.331 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 1.413 120.275 119.070 -0.347 0.000 2.954 232 H HA 0.655 5.212 4.556 0.001 0.000 0.361 232 H C -2.109 173.158 175.328 -0.100 0.000 1.122 232 H CA -1.061 54.823 56.048 -0.273 0.000 1.217 232 H CB 2.185 31.830 29.762 -0.196 0.000 1.776 232 H HN 0.965 nan 8.280 nan 0.000 0.533 233 I N 0.718 121.284 120.570 -0.007 0.000 2.433 233 I HA 0.363 4.534 4.170 0.001 0.000 0.292 233 I C -0.942 175.254 176.117 0.131 0.000 1.001 233 I CA -0.690 60.650 61.300 0.066 0.000 1.119 233 I CB 1.789 39.952 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 5.036 4.640 0.001 0.000 0.230 234 D C -0.113 176.212 176.300 0.042 0.000 1.154 234 D CA 0.184 54.266 54.000 0.137 0.000 0.859 234 D CB 1.072 42.009 40.800 0.227 0.000 1.045 234 D HN 0.516 nan 8.370 nan 0.000 0.495 235 I N 3.402 123.947 120.570 -0.043 0.000 2.260 235 I HA 0.061 4.232 4.170 0.001 0.000 0.297 235 I C 0.638 176.688 176.117 -0.112 0.000 1.143 235 I CA -0.600 60.631 61.300 -0.115 0.000 1.271 235 I CB -0.040 37.840 38.000 -0.200 0.000 1.461 235 I HN 0.054 nan 8.210 nan 0.000 0.530 236 N N 7.764 126.405 118.700 -0.100 0.000 2.415 236 N HA 0.082 4.823 4.740 0.001 0.000 0.248 236 N C -1.620 173.856 175.510 -0.057 0.000 1.271 236 N CA -1.155 51.851 53.050 -0.073 0.000 0.913 236 N CB 0.390 38.825 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 4.759 4.740 0.001 0.000 0.188 238 N C 1.330 176.937 175.510 0.162 0.000 1.134 238 N CA 1.019 54.144 53.050 0.123 0.000 0.878 238 N CB -0.798 37.797 38.487 0.180 0.000 0.972 238 N HN 0.206 nan 8.380 nan 0.000 0.456 239 G N 0.061 108.869 108.800 0.013 0.000 2.194 239 G HA2 -0.303 3.657 3.960 0.001 0.000 0.236 239 G HA3 -0.303 3.657 3.960 0.001 0.000 0.236 239 G C 0.012 174.699 174.900 -0.356 0.000 0.987 239 G CA 0.288 45.394 45.100 0.009 0.000 0.635 239 G HN 0.789 nan 8.290 nan 0.000 0.520 240 S N 0.266 115.441 115.700 -0.874 0.000 2.531 240 S HA 0.604 5.075 4.470 0.001 0.000 0.279 240 S C 0.055 174.304 174.600 -0.584 0.000 1.305 240 S CA -0.238 57.135 58.200 -1.378 0.000 1.058 240 S CB 1.357 63.706 63.200 -1.419 0.000 0.899 240 S HN 0.649 nan 8.310 nan 0.000 0.493 241 I N 3.091 123.397 120.570 -0.440 0.000 2.306 241 I HA 0.255 4.425 4.170 0.001 0.000 0.288 241 I C 0.153 176.236 176.117 -0.057 0.000 1.036 241 I CA -0.177 61.037 61.300 -0.143 0.000 1.221 241 I CB 1.134 39.116 38.000 -0.030 0.000 1.385 241 I HN 0.584 nan 8.210 nan 0.000 0.472 242 T N 5.365 119.918 114.554 -0.002 0.000 2.744 242 T HA 0.137 4.488 4.350 0.001 0.000 0.291 242 T C -0.436 174.264 174.700 0.001 0.000 0.957 242 T CA -0.419 61.680 62.100 -0.002 0.000 1.002 242 T CB 0.704 69.597 68.868 0.042 0.000 0.919 242 T HN 0.476 nan 8.240 nan 0.000 0.468 243 W N 3.782 124.941 121.300 -0.234 0.000 2.216 243 W HA 0.209 4.870 4.660 0.001 0.000 0.326 243 W C -1.261 174.973 176.519 -0.475 0.000 1.319 243 W CA -0.829 56.393 57.345 -0.206 0.000 1.213 243 W CB 0.482 29.865 29.460 -0.129 0.000 1.171 243 W HN 0.860 nan 8.180 nan 0.000 0.557 244 W N 4.715 125.510 121.300 -0.842 0.000 1.832 244 W HA 0.293 4.954 4.660 0.001 0.000 0.297 244 W C 0.660 176.791 176.519 -0.647 0.000 0.891 244 W CA -0.406 56.544 57.345 -0.657 0.000 2.000 244 W CB 0.309 29.314 29.460 -0.759 0.000 1.081 244 W HN 0.408 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 0.001 0.000 0.275 245 G HA3 0.665 4.625 3.960 0.001 0.000 0.275 245 G C -0.362 174.691 174.900 0.256 0.000 1.368 245 G CA -0.535 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 -0.390 122.650 122.820 0.368 0.000 2.351 246 A HA 0.467 4.787 4.320 0.001 0.000 0.257 246 A C 0.251 178.027 177.584 0.320 0.000 1.087 246 A CA -0.529 51.677 52.037 0.282 0.000 0.798 246 A CB 0.022 19.121 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 0.001 0.000 0.265 247 N C -0.684 174.796 175.510 -0.049 0.000 1.266 247 N CA 0.732 53.806 53.050 0.039 0.000 0.889 247 N CB -0.020 38.459 38.487 -0.013 0.000 1.069 247 N HN 0.511 nan 8.380 nan 0.000 0.476 248 I N 1.646 122.126 120.570 -0.150 0.000 2.377 248 I HA 0.152 4.323 4.170 0.001 0.000 0.293 248 I C 0.597 176.587 176.117 -0.212 0.000 0.987 248 I CA -0.920 60.257 61.300 -0.206 0.000 1.185 248 I CB 1.240 39.069 38.000 -0.285 0.000 1.341 248 I HN 0.534 nan 8.210 nan 0.000 0.455 249 D N 5.153 125.450 120.400 -0.171 0.000 2.403 249 D HA 0.157 4.798 4.640 0.001 0.000 0.278 249 D C 0.785 176.995 176.300 -0.149 0.000 1.230 249 D CA -0.363 53.547 54.000 -0.151 0.000 1.062 249 D CB 0.552 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 -0.024 4.296 4.320 0.001 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 -0.465 31.983 32.500 -0.086 0.000 0.729 250 K HN 0.413 nan 8.250 nan 0.000 0.451 251 T N 4.228 118.724 114.554 -0.097 0.000 2.799 251 T HA 0.122 4.472 4.350 0.001 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 0.986 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 -0.882 176.388 177.300 -0.050 0.000 1.287 252 P CA -0.661 62.395 63.100 -0.074 0.000 0.800 252 P CB 0.571 32.239 31.700 -0.053 0.000 0.945 253 I N 1.954 122.498 120.570 -0.042 0.000 2.378 253 I HA 0.458 4.628 4.170 0.001 0.000 0.291 253 I C 0.617 176.802 176.117 0.112 0.000 0.992 253 I CA -1.009 60.298 61.300 0.013 0.000 1.154 253 I CB 1.555 39.507 38.000 -0.080 0.000 1.315 253 I HN 0.294 nan 8.210 nan 0.000 0.448 254 A N 4.228 127.118 122.820 0.116 0.000 2.545 254 A HA 0.423 4.743 4.320 0.001 0.000 0.253 254 A C 0.462 178.142 177.584 0.159 0.000 1.074 254 A CA 0.032 52.146 52.037 0.128 0.000 0.760 254 A CB -0.509 18.561 19.000 0.116 0.000 1.005 254 A HN 0.754 nan 8.150 nan 0.000 0.506 255 T N 2.053 116.673 114.554 0.110 0.000 2.770 255 T HA 0.748 5.098 4.350 0.001 0.000 0.283 255 T C -0.315 174.458 174.700 0.122 0.000 0.988 255 T CA -0.939 61.199 62.100 0.063 0.000 0.957 255 T CB 1.073 69.866 68.868 -0.125 0.000 0.930 255 T HN 0.631 nan 8.240 nan 0.000 0.443 256 R N 1.644 122.204 120.500 0.100 0.000 2.725 256 R HA 0.903 5.244 4.340 0.001 0.000 0.277 256 R C -0.128 176.200 176.300 0.048 0.000 0.987 256 R CA -0.730 55.387 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 1.177 nan 8.270 nan 0.000 0.463 257 G N 1.168 110.022 108.800 0.091 0.000 2.347 257 G HA2 0.118 4.079 3.960 0.001 0.000 0.303 257 G HA3 0.118 4.079 3.960 0.001 0.000 0.303 257 G C -1.879 173.149 174.900 0.213 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 -0.722 118.043 118.700 0.108 0.000 2.314 258 N HA 0.746 5.487 4.740 0.001 0.000 0.294 258 N C -0.028 175.512 175.510 0.051 0.000 1.029 258 N CA 0.273 53.346 53.050 0.039 0.000 0.845 258 N CB 2.180 40.669 38.487 0.003 0.000 1.321 258 N HN 1.008 nan 8.380 nan 0.000 0.481 259 G N 0.052 108.864 108.800 0.020 0.000 2.707 259 G HA2 0.503 4.464 3.960 0.001 0.000 0.299 259 G HA3 0.503 4.464 3.960 0.001 0.000 0.299 259 G C -1.009 173.915 174.900 0.040 0.000 1.442 259 G CA -0.391 44.734 45.100 0.041 0.000 1.009 259 G HN 0.384 nan 8.290 nan 0.000 0.515 260 S N 0.462 116.164 115.700 0.005 0.000 2.509 260 S HA 0.817 5.287 4.470 0.001 0.000 0.297 260 S C -0.951 173.635 174.600 -0.024 0.000 1.118 260 S CA -0.502 57.665 58.200 -0.056 0.000 1.074 260 S CB 1.045 64.157 63.200 -0.147 0.000 1.038 260 S HN 0.830 nan 8.310 nan 0.000 0.498 261 Y N -0.426 119.747 120.300 -0.211 0.000 2.609 261 Y HA 0.778 5.329 4.550 0.001 0.000 0.336 261 Y C -2.061 173.738 175.900 -0.168 0.000 1.129 261 Y CA -1.714 56.255 58.100 -0.217 0.000 1.040 261 Y CB 0.532 38.946 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 0.001 0.000 0.342 262 F C 0.931 176.787 175.800 0.093 0.000 1.113 262 F CA -1.237 56.754 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 0.208 0.000 2.206 263 I HA -0.118 4.052 4.170 0.001 0.000 0.239 263 I C 1.250 177.443 176.117 0.127 0.000 1.078 263 I CA 0.831 62.240 61.300 0.181 0.000 1.367 263 I CB -0.168 37.882 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 0.001 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