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_C 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 0.000 174.699 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 I N 2.092 122.650 120.570 -0.020 0.000 2.359 3 I HA 0.365 4.535 4.170 0.001 0.000 0.284 3 I C 0.261 176.337 176.117 -0.068 0.000 1.018 3 I CA -0.742 60.537 61.300 -0.034 0.000 1.173 3 I CB 1.400 39.367 38.000 -0.056 0.000 1.326 3 I HN 0.437 nan 8.210 nan 0.000 0.462 4 K N 5.902 126.264 120.400 -0.063 0.000 2.273 4 K HA 0.294 4.615 4.320 0.001 0.000 0.287 4 K C -0.545 175.799 176.600 -0.427 0.000 1.089 4 K CA -0.308 55.853 56.287 -0.210 0.000 0.909 4 K CB 0.506 32.949 32.500 -0.096 0.000 1.123 4 K HN 0.548 nan 8.250 nan 0.000 0.473 5 N N 2.067 120.468 118.700 -0.498 0.000 2.518 5 N HA 0.235 4.976 4.740 0.001 0.000 0.283 5 N C -0.138 175.011 175.510 -0.603 0.000 1.119 5 N CA -0.226 52.526 53.050 -0.498 0.000 0.983 5 N CB 0.671 38.550 38.487 -1.012 0.000 1.139 5 N HN 0.386 nan 8.380 nan 0.000 0.465 6 F N -0.952 119.116 119.950 0.197 0.000 2.347 6 F HA 0.141 4.668 4.527 0.001 0.000 0.266 6 F C 1.271 177.071 175.800 0.001 0.000 0.884 6 F CA -0.246 57.822 58.000 0.113 0.000 1.123 6 F CB 0.165 39.189 39.000 0.041 0.000 1.098 6 F HN 0.266 nan 8.300 nan 0.000 0.803 7 T N 2.684 117.164 114.554 -0.123 0.000 4.320 7 T HA 0.260 4.610 4.350 0.001 0.000 0.221 7 T C -1.018 173.155 174.700 -0.877 0.000 0.896 7 T CA 0.547 62.390 62.100 -0.429 0.000 0.928 7 T CB -1.648 66.965 68.868 -0.426 0.000 1.369 7 T HN -0.088 nan 8.240 nan 0.000 0.836 8 F N 0.996 120.950 119.950 0.007 0.000 2.596 8 F HA 0.458 4.985 4.527 0.001 0.000 0.311 8 F C 0.001 175.924 175.800 0.206 0.000 1.116 8 F CA -2.458 55.556 58.000 0.024 0.000 0.957 8 F CB 1.213 40.020 39.000 -0.322 0.000 1.250 8 F HN 0.284 nan 8.300 nan 0.000 0.444 9 F N 0.195 120.305 119.950 0.267 0.000 2.506 9 F HA 0.616 5.144 4.527 0.001 0.000 0.351 9 F C -0.055 175.925 175.800 0.299 0.000 1.136 9 F CA -0.244 57.892 58.000 0.226 0.000 1.298 9 F CB 0.506 39.589 39.000 0.138 0.000 1.145 9 F HN 0.313 nan 8.300 nan 0.000 0.593 10 S N 4.876 120.638 115.700 0.103 0.000 2.498 10 S HA 0.291 4.762 4.470 0.001 0.000 0.324 10 S C -1.869 172.711 174.600 -0.035 0.000 1.071 10 S CA -0.864 57.292 58.200 -0.073 0.000 1.113 10 S CB 1.534 64.708 63.200 -0.043 0.000 0.976 10 S HN 0.560 nan 8.310 nan 0.000 0.462 11 P HA -0.004 nan 4.420 nan 0.000 0.217 11 P C 0.671 177.981 177.300 0.016 0.000 1.151 11 P CA 0.871 63.988 63.100 0.029 0.000 0.828 11 P CB 0.157 31.855 31.700 -0.003 0.000 0.788 12 N N -1.183 117.491 118.700 -0.043 0.000 2.322 12 N HA 0.046 4.786 4.740 0.001 0.000 0.194 12 N C -0.044 175.447 175.510 -0.031 0.000 1.126 12 N CA 0.298 53.326 53.050 -0.038 0.000 0.845 12 N CB -0.173 38.276 38.487 -0.064 0.000 0.976 12 N HN -0.089 nan 8.380 nan 0.000 0.475 13 S N -0.795 114.895 115.700 -0.017 0.000 3.521 13 S HA -0.153 4.317 4.470 0.001 0.000 0.328 13 S C 1.199 175.786 174.600 -0.021 0.000 1.165 13 S CA 1.438 59.640 58.200 0.003 0.000 0.941 13 S CB -1.735 61.480 63.200 0.025 0.000 0.951 13 S HN 0.730 nan 8.310 nan 0.000 0.539 14 T N -3.960 110.550 114.554 -0.073 0.000 3.029 14 T HA 0.269 4.620 4.350 0.001 0.000 0.256 14 T C 1.085 175.678 174.700 -0.178 0.000 0.914 14 T CA 0.322 62.368 62.100 -0.090 0.000 0.880 14 T CB 0.090 68.909 68.868 -0.081 0.000 1.246 14 T HN 0.175 nan 8.240 nan 0.000 0.523 15 E N 1.767 121.777 120.200 -0.318 0.000 2.033 15 E HA 0.001 4.352 4.350 0.001 0.000 0.199 15 E C -0.391 175.699 176.600 -0.850 0.000 1.011 15 E CA 1.519 57.498 56.400 -0.701 0.000 0.815 15 E CB -0.250 28.863 29.700 -0.979 0.000 0.755 15 E HN 0.632 nan 8.360 nan 0.000 0.451 16 F N 0.626 120.548 119.950 -0.047 0.000 2.449 16 F HA 0.340 4.868 4.527 0.001 0.000 0.344 16 F C -2.260 173.575 175.800 0.059 0.000 1.180 16 F CA -2.780 55.200 58.000 -0.033 0.000 1.209 16 F CB 0.732 39.723 39.000 -0.015 0.000 1.440 16 F HN -0.161 nan 8.300 nan 0.000 0.526 17 P HA 0.251 nan 4.420 nan 0.000 0.285 17 P C -0.700 176.815 177.300 0.359 0.000 1.259 17 P CA -0.424 62.801 63.100 0.209 0.000 0.794 17 P CB 2.297 34.073 31.700 0.128 0.000 0.940 18 V N 3.478 123.575 119.914 0.306 0.000 2.357 18 V HA 0.706 4.826 4.120 0.001 0.000 0.284 18 V C 0.314 176.454 176.094 0.077 0.000 1.018 18 V CA -0.214 62.241 62.300 0.258 0.000 0.841 18 V CB 0.852 32.800 31.823 0.209 0.000 0.991 18 V HN 0.736 nan 8.190 nan 0.000 0.437 19 G N 3.900 112.702 108.800 0.005 0.000 2.522 19 G HA2 0.387 4.348 3.960 0.001 0.000 0.304 19 G HA3 0.387 4.348 3.960 0.001 0.000 0.304 19 G C 1.073 175.941 174.900 -0.053 0.000 1.210 19 G CA 0.182 45.278 45.100 -0.006 0.000 0.960 19 G HN 1.197 nan 8.290 nan 0.000 0.497 20 S N 0.244 115.941 115.700 -0.004 0.000 2.370 20 S HA -0.222 4.248 4.470 0.001 0.000 0.226 20 S C 1.987 176.585 174.600 -0.003 0.000 1.033 20 S CA 1.782 59.995 58.200 0.020 0.000 1.011 20 S CB -0.497 62.733 63.200 0.051 0.000 0.852 20 S HN 0.757 nan 8.310 nan 0.000 0.457 21 N N 2.831 121.518 118.700 -0.022 0.000 2.216 21 N HA -0.122 4.618 4.740 0.001 0.000 0.183 21 N C 1.200 176.642 175.510 -0.112 0.000 1.017 21 N CA 1.573 54.608 53.050 -0.024 0.000 0.861 21 N CB -1.127 37.360 38.487 -0.000 0.000 0.986 21 N HN 0.652 nan 8.380 nan 0.000 0.428 22 N N 0.768 119.326 118.700 -0.236 0.000 2.142 22 N HA -0.100 4.641 4.740 0.001 0.000 0.186 22 N C 0.945 176.195 175.510 -0.434 0.000 1.023 22 N CA 1.353 54.113 53.050 -0.483 0.000 0.852 22 N CB -0.082 37.823 38.487 -0.970 0.000 0.998 22 N HN 0.169 nan 8.380 nan 0.000 0.424 23 D N -0.177 120.008 120.400 -0.359 0.000 2.149 23 D HA 0.003 4.643 4.640 0.001 0.000 0.201 23 D C 2.108 178.116 176.300 -0.487 0.000 0.972 23 D CA 0.689 54.397 54.000 -0.488 0.000 0.835 23 D CB -0.572 40.014 40.800 -0.357 0.000 0.966 23 D HN 0.302 nan 8.370 nan 0.000 0.476 24 G N 0.753 109.467 108.800 -0.144 0.000 2.440 24 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 24 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 24 G C 1.639 176.523 174.900 -0.026 0.000 1.154 24 G CA 0.705 45.824 45.100 0.032 0.000 0.767 24 G HN 0.262 nan 8.290 nan 0.000 0.552 25 K N -0.429 119.919 120.400 -0.086 0.000 2.097 25 K HA 0.042 4.362 4.320 0.001 0.000 0.205 25 K C 2.391 178.924 176.600 -0.111 0.000 1.050 25 K CA 0.910 57.152 56.287 -0.075 0.000 0.938 25 K CB -0.244 32.220 32.500 -0.059 0.000 0.718 25 K HN 0.308 nan 8.250 nan 0.000 0.442 26 L N 0.285 121.380 121.223 -0.213 0.000 1.994 26 L HA -0.205 4.135 4.340 0.001 0.000 0.208 26 L C 1.959 178.735 176.870 -0.157 0.000 1.071 26 L CA 1.782 56.478 54.840 -0.240 0.000 0.745 26 L CB -0.617 41.204 42.059 -0.397 0.000 0.892 26 L HN 0.089 nan 8.230 nan 0.000 0.431 27 Y N -0.487 119.778 120.300 -0.058 0.000 2.224 27 Y HA -0.197 4.353 4.550 0.001 0.000 0.289 27 Y C 2.584 178.447 175.900 -0.063 0.000 1.146 27 Y CA 1.613 59.680 58.100 -0.056 0.000 1.182 27 Y CB -0.892 37.539 38.460 -0.047 0.000 0.983 27 Y HN 0.210 nan 8.280 nan 0.000 0.524 28 M N -1.172 118.462 119.600 0.057 0.000 2.159 28 M HA -0.262 4.218 4.480 0.001 0.000 0.263 28 M C 2.020 178.303 176.300 -0.029 0.000 1.063 28 M CA 1.794 57.076 55.300 -0.030 0.000 1.110 28 M CB -0.361 32.165 32.600 -0.124 0.000 1.374 28 M HN 0.289 nan 8.290 nan 0.000 0.411 29 M N -0.462 119.126 119.600 -0.022 0.000 2.200 29 M HA -0.118 4.362 4.480 0.001 0.000 0.265 29 M C 1.972 178.269 176.300 -0.004 0.000 1.066 29 M CA 1.246 56.536 55.300 -0.017 0.000 1.127 29 M CB -0.281 32.307 32.600 -0.021 0.000 1.379 29 M HN 0.218 nan 8.290 nan 0.000 0.420 30 L N -0.905 120.325 121.223 0.013 0.000 2.017 30 L HA -0.205 4.136 4.340 0.001 0.000 0.208 30 L C 2.635 179.513 176.870 0.013 0.000 1.073 30 L CA 1.520 56.373 54.840 0.023 0.000 0.745 30 L CB -0.789 41.307 42.059 0.061 0.000 0.894 30 L HN 0.307 nan 8.230 nan 0.000 0.432 31 T N -1.339 113.223 114.554 0.012 0.000 3.054 31 T HA 0.133 4.484 4.350 0.001 0.000 0.259 31 T C 1.038 175.731 174.700 -0.011 0.000 1.092 31 T CA 0.745 62.843 62.100 -0.004 0.000 1.121 31 T CB -0.093 68.769 68.868 -0.010 0.000 0.912 31 T HN 0.595 nan 8.240 nan 0.000 0.489 32 G N 2.539 111.331 108.800 -0.014 0.000 2.341 32 G HA2 -0.184 3.777 3.960 0.001 0.000 0.278 32 G HA3 -0.184 3.777 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 0.368 45.457 45.100 -0.017 0.000 0.982 32 G HN 0.793 nan 8.290 nan 0.000 0.502 33 M N -1.031 118.544 119.600 -0.042 0.000 2.662 33 M HA 0.875 5.356 4.480 0.001 0.000 0.310 33 M C -0.186 176.056 176.300 -0.097 0.000 1.204 33 M CA -0.914 54.352 55.300 -0.056 0.000 0.891 33 M CB 1.852 34.417 32.600 -0.058 0.000 1.732 33 M HN 0.131 nan 8.290 nan 0.000 0.467 34 D N 0.251 120.601 120.400 -0.083 0.000 2.627 34 D HA 0.263 4.903 4.640 0.001 0.000 0.259 34 D C -0.105 176.105 176.300 -0.149 0.000 1.164 34 D CA -0.380 53.556 54.000 -0.105 0.000 1.087 34 D CB 0.157 40.966 40.800 0.016 0.000 1.217 34 D HN 0.692 nan 8.370 nan 0.000 0.630 35 Y N -1.043 119.281 120.300 0.040 0.000 2.529 35 Y HA 0.216 4.766 4.550 0.001 0.000 0.290 35 Y C 1.948 177.882 175.900 0.056 0.000 1.177 35 Y CA 0.160 58.289 58.100 0.049 0.000 1.305 35 Y CB 0.122 38.608 38.460 0.043 0.000 1.047 35 Y HN 0.085 nan 8.280 nan 0.000 0.522 36 R N -1.369 119.225 120.500 0.157 0.000 2.265 36 R HA 0.114 4.454 4.340 0.001 0.000 0.194 36 R C 0.757 177.112 176.300 0.092 0.000 0.931 36 R CA 0.456 56.628 56.100 0.120 0.000 1.032 36 R CB 0.388 30.745 30.300 0.096 0.000 0.980 36 R HN 0.011 nan 8.270 nan 0.000 0.497 37 T N 0.711 115.303 114.554 0.064 0.000 2.940 37 T HA 0.569 4.919 4.350 0.001 0.000 0.288 37 T C -0.826 173.893 174.700 0.031 0.000 1.045 37 T CA -0.799 61.327 62.100 0.044 0.000 1.018 37 T CB 1.165 70.047 68.868 0.023 0.000 1.151 37 T HN 0.076 nan 8.240 nan 0.000 0.529 38 I N -0.152 120.430 120.570 0.019 0.000 3.264 38 I HA 0.722 4.892 4.170 0.001 0.000 0.315 38 I C -1.358 174.731 176.117 -0.047 0.000 1.154 38 I CA -1.405 59.886 61.300 -0.016 0.000 0.962 38 I CB 1.931 39.922 38.000 -0.015 0.000 1.265 38 I HN 0.510 nan 8.210 nan 0.000 0.463 39 R N 2.738 123.183 120.500 -0.091 0.000 2.388 39 R HA 0.514 4.854 4.340 0.001 0.000 0.314 39 R C -0.749 175.454 176.300 -0.162 0.000 0.959 39 R CA -0.544 55.495 56.100 -0.101 0.000 0.851 39 R CB 1.574 31.825 30.300 -0.083 0.000 1.168 39 R HN 0.673 nan 8.270 nan 0.000 0.472 40 R N 2.456 122.861 120.500 -0.159 0.000 2.628 40 R HA 0.441 4.782 4.340 0.001 0.000 0.288 40 R C -1.287 174.870 176.300 -0.238 0.000 0.980 40 R CA -0.735 55.235 56.100 -0.216 0.000 0.891 40 R CB 1.831 32.031 30.300 -0.167 0.000 1.188 40 R HN 0.379 nan 8.270 nan 0.000 0.450 41 K N 2.392 122.580 120.400 -0.352 0.000 2.535 41 K HA 0.281 4.602 4.320 0.001 0.000 0.250 41 K C -1.642 174.537 176.600 -0.702 0.000 0.948 41 K CA -0.428 55.520 56.287 -0.565 0.000 0.796 41 K CB 1.466 33.473 32.500 -0.822 0.000 1.216 41 K HN 0.475 nan 8.250 nan 0.000 0.432 42 D N 4.796 124.899 120.400 -0.495 0.000 2.396 42 D HA 0.083 4.723 4.640 0.001 0.000 0.225 42 D C 0.170 176.274 176.300 -0.327 0.000 1.121 42 D CA -0.105 53.710 54.000 -0.309 0.000 0.853 42 D CB 0.498 41.242 40.800 -0.092 0.000 1.043 42 D HN 0.631 nan 8.370 nan 0.000 0.500 43 W N 1.853 123.166 121.300 0.021 0.000 2.467 43 W HA -0.093 4.567 4.660 0.001 0.000 0.275 43 W C 1.098 177.628 176.519 0.019 0.000 1.239 43 W CA -0.048 57.306 57.345 0.016 0.000 1.266 43 W CB 0.211 29.679 29.460 0.014 0.000 1.112 43 W HN 0.219 nan 8.180 nan 0.000 0.576 44 S N -1.058 114.760 115.700 0.197 0.000 2.619 44 S HA 0.489 4.960 4.470 0.001 0.000 0.280 44 S C -0.450 174.197 174.600 0.079 0.000 1.150 44 S CA -0.977 57.296 58.200 0.122 0.000 0.978 44 S CB 1.514 64.789 63.200 0.125 0.000 1.041 44 S HN -0.096 nan 8.310 nan 0.000 0.485 45 S N 4.109 119.836 115.700 0.044 0.000 2.563 45 S HA 0.231 4.701 4.470 0.001 0.000 0.294 45 S C -2.252 172.353 174.600 0.008 0.000 1.279 45 S CA -0.188 58.023 58.200 0.020 0.000 1.069 45 S CB -0.415 62.786 63.200 0.003 0.000 0.828 45 S HN 0.643 nan 8.310 nan 0.000 0.497 46 P HA 0.248 nan 4.420 nan 0.000 0.276 46 P C -0.646 176.580 177.300 -0.123 0.000 1.230 46 P CA -0.364 62.673 63.100 -0.106 0.000 0.776 46 P CB 0.351 31.870 31.700 -0.301 0.000 0.888 47 L N 3.619 124.780 121.223 -0.104 0.000 2.397 47 L HA 0.275 4.615 4.340 0.001 0.000 0.271 47 L C 0.756 177.562 176.870 -0.108 0.000 1.148 47 L CA -0.074 54.718 54.840 -0.080 0.000 0.825 47 L CB 0.239 42.271 42.059 -0.045 0.000 1.117 47 L HN 0.315 nan 8.230 nan 0.000 0.456 48 N N 1.387 120.037 118.700 -0.082 0.000 2.479 48 N HA 0.289 5.029 4.740 0.001 0.000 0.261 48 N C -1.040 174.438 175.510 -0.052 0.000 0.979 48 N CA -0.360 52.642 53.050 -0.080 0.000 0.930 48 N CB 1.938 40.378 38.487 -0.078 0.000 1.172 48 N HN 0.479 nan 8.380 nan 0.000 0.499 49 T N 1.259 115.785 114.554 -0.046 0.000 2.963 49 T HA 0.564 4.915 4.350 0.001 0.000 0.343 49 T C 0.852 175.536 174.700 -0.026 0.000 1.146 49 T CA -0.117 61.965 62.100 -0.030 0.000 1.016 49 T CB 1.005 69.859 68.868 -0.023 0.000 1.046 49 T HN 0.702 nan 8.240 nan 0.000 0.496 50 A N 3.464 126.270 122.820 -0.025 0.000 5.308 50 A HA -0.213 4.108 4.320 0.001 0.000 0.321 50 A C 0.691 178.261 177.584 -0.024 0.000 1.849 50 A CA 0.940 52.964 52.037 -0.021 0.000 0.713 50 A CB -1.486 17.506 19.000 -0.014 0.000 1.360 50 A HN 0.720 nan 8.150 nan 0.000 0.384 51 L N 1.443 122.656 121.223 -0.018 0.000 2.998 51 L HA 0.304 4.645 4.340 0.001 0.000 0.234 51 L C -0.028 176.833 176.870 -0.015 0.000 1.350 51 L CA -0.093 54.737 54.840 -0.017 0.000 1.202 51 L CB -0.740 41.313 42.059 -0.010 0.000 1.583 51 L HN 0.470 nan 8.230 nan 0.000 0.456 52 N N -0.160 118.526 118.700 -0.024 0.000 2.331 52 N HA 0.355 5.095 4.740 0.001 0.000 0.280 52 N C -1.547 173.932 175.510 -0.053 0.000 1.155 52 N CA -0.333 52.703 53.050 -0.023 0.000 0.822 52 N CB 3.527 42.007 38.487 -0.012 0.000 1.619 52 N HN -0.205 nan 8.380 nan 0.000 0.476 53 V N 1.814 121.688 119.914 -0.068 0.000 2.409 53 V HA 0.283 4.403 4.120 0.001 0.000 0.290 53 V C -0.723 175.256 176.094 -0.191 0.000 1.017 53 V CA -0.432 61.766 62.300 -0.169 0.000 0.841 53 V CB 1.384 33.063 31.823 -0.241 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.426 54 Q N 5.548 125.242 119.800 -0.177 0.000 2.331 54 Q HA 0.363 4.703 4.340 0.001 0.000 0.257 54 Q C -1.606 174.312 176.000 -0.136 0.000 0.957 54 Q CA -0.634 55.120 55.803 -0.082 0.000 0.923 54 Q CB 1.024 29.749 28.738 -0.021 0.000 1.212 54 Q HN 0.805 nan 8.270 nan 0.000 0.443 55 Y N 3.228 123.567 120.300 0.064 0.000 2.600 55 Y HA 0.004 4.555 4.550 0.001 0.000 0.351 55 Y C 1.819 177.757 175.900 0.064 0.000 1.042 55 Y CA 0.059 58.202 58.100 0.072 0.000 1.333 55 Y CB 0.683 39.203 38.460 0.100 0.000 1.172 55 Y HN 0.745 nan 8.280 nan 0.000 0.517 56 T N -1.054 113.588 114.554 0.147 0.000 2.607 56 T HA -0.230 4.120 4.350 0.001 0.000 0.267 56 T C 0.661 175.447 174.700 0.144 0.000 1.049 56 T CA 1.685 63.855 62.100 0.116 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 0.865 119.675 118.700 0.184 0.000 2.793 57 N HA 0.278 5.019 4.740 0.001 0.000 0.251 57 N C -2.104 173.575 175.510 0.281 0.000 1.308 57 N CA -0.319 52.871 53.050 0.233 0.000 0.781 57 N CB 1.402 40.036 38.487 0.244 0.000 1.439 57 N HN 0.278 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 0.001 0.000 0.291 58 T C -0.592 174.074 174.700 -0.056 0.000 0.990 58 T CA -0.439 61.682 62.100 0.035 0.000 0.976 58 T CB 1.036 69.918 68.868 0.023 0.000 0.970 58 T HN 0.223 nan 8.240 nan 0.000 0.438 59 S N 3.211 118.879 115.700 -0.053 0.000 2.480 59 S HA 0.660 5.130 4.470 0.001 0.000 0.286 59 S C -0.175 174.174 174.600 -0.419 0.000 1.180 59 S CA -0.670 57.431 58.200 -0.165 0.000 1.075 59 S CB 0.337 63.731 63.200 0.323 0.000 0.996 59 S HN 0.538 nan 8.310 nan 0.000 0.487 60 I N 2.989 123.064 120.570 -0.826 0.000 2.582 60 I HA 0.453 4.624 4.170 0.001 0.000 0.292 60 I C -0.978 174.565 176.117 -0.956 0.000 1.066 60 I CA -0.600 60.141 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 5.501 125.802 120.570 -0.448 0.000 2.388 61 I HA 0.513 4.684 4.170 0.001 0.000 0.281 61 I C 0.042 176.085 176.117 -0.123 0.000 1.046 61 I CA -0.301 60.874 61.300 -0.209 0.000 1.187 61 I CB 1.229 39.191 38.000 -0.062 0.000 1.351 61 I HN 0.581 nan 8.210 nan 0.000 0.472 62 A N 4.285 127.098 122.820 -0.012 0.000 2.273 62 A HA 0.673 4.993 4.320 0.001 0.000 0.315 62 A C 0.956 178.629 177.584 0.148 0.000 1.256 62 A CA -0.067 52.038 52.037 0.112 0.000 0.851 62 A CB 0.749 19.902 19.000 0.255 0.000 1.172 62 A HN 1.060 nan 8.150 nan 0.000 0.508 63 G N 1.418 110.262 108.800 0.073 0.000 2.249 63 G HA2 0.140 4.101 3.960 0.001 0.000 0.273 63 G HA3 0.140 4.101 3.960 0.001 0.000 0.273 63 G C 1.530 176.435 174.900 0.009 0.000 1.036 63 G CA 1.127 46.237 45.100 0.016 0.000 0.824 63 G HN 2.769 nan 8.290 nan 0.000 0.504 64 G N -1.766 107.043 108.800 0.015 0.000 2.184 64 G HA2 -0.255 3.706 3.960 0.001 0.000 0.264 64 G HA3 -0.255 3.706 3.960 0.001 0.000 0.264 64 G C 0.431 175.444 174.900 0.189 0.000 0.975 64 G CA 0.819 45.979 45.100 0.100 0.000 0.642 64 G HN 1.073 nan 8.290 nan 0.000 0.536 65 R N -0.268 120.337 120.500 0.176 0.000 2.229 65 R HA 0.467 4.807 4.340 0.001 0.000 0.332 65 R C -0.559 175.880 176.300 0.231 0.000 0.989 65 R CA -0.968 55.267 56.100 0.226 0.000 0.842 65 R CB 0.886 31.324 30.300 0.230 0.000 1.119 65 R HN 0.304 nan 8.270 nan 0.000 0.456 66 Y N 4.609 124.941 120.300 0.053 0.000 2.304 66 Y HA 0.428 4.978 4.550 0.001 0.000 0.328 66 Y C -0.721 175.230 175.900 0.085 0.000 1.123 66 Y CA -0.665 57.392 58.100 -0.070 0.000 1.218 66 Y CB 0.606 38.985 38.460 -0.135 0.000 1.207 66 Y HN 0.543 nan 8.280 nan 0.000 0.495 67 F N 1.887 121.402 119.950 -0.725 0.000 2.665 67 F HA 0.571 5.098 4.527 0.001 0.000 0.308 67 F C -1.640 173.770 175.800 -0.650 0.000 1.112 67 F CA -1.254 56.417 58.000 -0.547 0.000 0.972 67 F CB 1.187 40.029 39.000 -0.263 0.000 1.295 67 F HN 0.385 nan 8.300 nan 0.000 0.440 68 E N 3.053 123.116 120.200 -0.230 0.000 2.179 68 E HA 0.564 4.914 4.350 0.001 0.000 0.275 68 E C -1.286 175.323 176.600 0.015 0.000 0.945 68 E CA -0.960 55.354 56.400 -0.143 0.000 0.792 68 E CB 2.577 32.244 29.700 -0.055 0.000 1.125 68 E HN 0.630 nan 8.360 nan 0.000 0.397 69 L N 4.555 125.790 121.223 0.021 0.000 2.264 69 L HA 0.357 4.697 4.340 0.001 0.000 0.287 69 L C -0.703 176.229 176.870 0.103 0.000 1.039 69 L CA -0.413 54.468 54.840 0.068 0.000 0.829 69 L CB 0.263 42.344 42.059 0.037 0.000 1.211 69 L HN 0.366 nan 8.230 nan 0.000 0.427 70 L N 4.531 125.809 121.223 0.090 0.000 2.313 70 L HA 0.353 4.694 4.340 0.001 0.000 0.273 70 L C -0.007 176.915 176.870 0.087 0.000 1.028 70 L CA -0.465 54.428 54.840 0.088 0.000 0.871 70 L CB 0.576 42.672 42.059 0.062 0.000 1.242 70 L HN 0.629 nan 8.230 nan 0.000 0.434 71 N N 1.067 119.829 118.700 0.104 0.000 2.740 71 N HA -0.224 4.516 4.740 0.001 0.000 0.248 71 N C -0.307 175.261 175.510 0.098 0.000 1.062 71 N CA 0.557 53.662 53.050 0.091 0.000 0.704 71 N CB -0.805 37.719 38.487 0.061 0.000 0.968 71 N HN 0.572 nan 8.380 nan 0.000 0.547 72 E N 0.561 120.847 120.200 0.144 0.000 2.089 72 E HA 0.289 4.640 4.350 0.001 0.000 0.284 72 E C -0.674 176.040 176.600 0.190 0.000 1.023 72 E CA -0.341 56.150 56.400 0.152 0.000 0.819 72 E CB 0.611 30.405 29.700 0.156 0.000 1.076 72 E HN 0.194 nan 8.360 nan 0.000 0.396 73 T N 3.378 118.006 114.554 0.123 0.000 2.856 73 T HA 0.415 4.765 4.350 0.001 0.000 0.292 73 T C -0.379 174.391 174.700 0.116 0.000 0.980 73 T CA -0.668 61.490 62.100 0.096 0.000 1.091 73 T CB 1.057 69.954 68.868 0.049 0.000 0.936 73 T HN 0.221 nan 8.240 nan 0.000 0.503 74 V N 2.542 122.528 119.914 0.120 0.000 2.409 74 V HA 0.620 4.740 4.120 0.001 0.000 0.291 74 V C 0.483 176.616 176.094 0.065 0.000 1.020 74 V CA -1.237 61.138 62.300 0.125 0.000 0.848 74 V CB 1.246 33.196 31.823 0.212 0.000 0.990 74 V HN 1.134 nan 8.190 nan 0.000 0.430 75 A N 6.353 129.206 122.820 0.054 0.000 2.440 75 A HA 0.686 5.007 4.320 0.001 0.000 0.251 75 A C -0.437 177.165 177.584 0.030 0.000 1.089 75 A CA 0.037 52.094 52.037 0.034 0.000 0.779 75 A CB 0.058 19.077 19.000 0.032 0.000 1.022 75 A HN 0.798 nan 8.150 nan 0.000 0.492 76 L N 1.661 122.892 121.223 0.015 0.000 2.333 76 L HA 0.497 4.837 4.340 0.001 0.000 0.269 76 L C 0.450 177.325 176.870 0.008 0.000 1.010 76 L CA -0.733 54.112 54.840 0.008 0.000 0.818 76 L CB 1.798 43.851 42.059 -0.011 0.000 1.306 76 L HN 0.758 nan 8.230 nan 0.000 0.430 77 K N 0.624 121.030 120.400 0.010 0.000 2.205 77 K HA 0.388 4.708 4.320 0.001 0.000 0.279 77 K C 0.051 176.653 176.600 0.002 0.000 1.027 77 K CA -0.445 55.849 56.287 0.011 0.000 0.932 77 K CB 1.252 33.765 32.500 0.021 0.000 1.032 77 K HN 0.780 nan 8.250 nan 0.000 0.466 78 G N 2.898 111.699 108.800 0.002 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 -0.261 174.638 174.900 -0.001 0.000 1.277 78 G CA 0.077 45.176 45.100 -0.002 0.000 0.909 78 G HN 1.033 nan 8.290 nan 0.000 0.502 79 D N -0.594 119.802 120.400 -0.006 0.000 2.697 79 D HA -0.173 4.467 4.640 0.001 0.000 0.238 79 D C 0.160 176.459 176.300 -0.003 0.000 1.152 79 D CA 1.549 55.545 54.000 -0.006 0.000 0.666 79 D CB -0.916 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 -0.821 114.875 115.700 -0.007 0.000 2.596 80 S HA 0.610 5.080 4.470 0.001 0.000 0.270 80 S C -0.987 173.601 174.600 -0.020 0.000 1.155 80 S CA -0.694 57.507 58.200 0.000 0.000 0.827 80 S CB 1.780 64.990 63.200 0.017 0.000 1.130 80 S HN 0.164 nan 8.310 nan 0.000 0.467 81 V N 4.791 124.695 119.914 -0.018 0.000 2.299 81 V HA 0.361 4.482 4.120 0.001 0.000 0.255 81 V C 0.228 176.254 176.094 -0.114 0.000 1.100 81 V CA -0.767 61.478 62.300 -0.093 0.000 0.938 81 V CB -0.096 31.671 31.823 -0.093 0.000 1.139 81 V HN 0.701 nan 8.190 nan 0.000 0.490 82 N N 3.292 121.913 118.700 -0.133 0.000 2.525 82 N HA 0.303 5.043 4.740 0.001 0.000 0.271 82 N C -1.029 174.342 175.510 -0.233 0.000 1.194 82 N CA -0.018 52.990 53.050 -0.069 0.000 0.964 82 N CB 1.317 39.781 38.487 -0.039 0.000 1.126 82 N HN 0.510 nan 8.380 nan 0.000 0.452 83 Y N 1.560 121.843 120.300 -0.028 0.000 2.338 83 Y HA 0.327 4.878 4.550 0.001 0.000 0.328 83 Y C 0.170 175.956 175.900 -0.190 0.000 0.965 83 Y CA -0.914 57.114 58.100 -0.120 0.000 1.208 83 Y CB 0.969 39.417 38.460 -0.020 0.000 1.132 83 Y HN 0.240 nan 8.280 nan 0.000 0.469 84 I N 4.350 124.758 120.570 -0.271 0.000 2.379 84 I HA 0.143 4.313 4.170 0.001 0.000 0.290 84 I C -0.096 175.696 176.117 -0.542 0.000 1.063 84 I CA -0.347 60.738 61.300 -0.359 0.000 1.351 84 I CB -0.443 37.267 38.000 -0.482 0.000 1.410 84 I HN 0.615 nan 8.210 nan 0.000 0.505 85 H N 3.661 122.717 119.070 -0.023 0.000 2.529 85 H HA 0.678 5.234 4.556 0.001 0.000 0.348 85 H C -0.020 175.488 175.328 0.300 0.000 1.152 85 H CA -0.606 55.527 56.048 0.141 0.000 1.202 85 H CB 1.811 31.632 29.762 0.097 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 0.482 0.000 2.249 86 A HA 0.323 4.643 4.320 0.001 0.000 0.314 86 A C -0.600 177.083 177.584 0.165 0.000 1.290 86 A CA -0.895 51.321 52.037 0.300 0.000 0.893 86 A CB -0.039 19.145 19.000 0.306 0.000 1.165 86 A HN 0.729 nan 8.150 nan 0.000 0.530 87 N N 2.833 121.568 118.700 0.058 0.000 2.469 87 N HA 0.393 5.133 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 -0.021 53.041 53.050 0.019 0.000 0.940 87 N CB 1.548 40.044 38.487 0.017 0.000 1.128 87 N HN 0.557 nan 8.380 nan 0.000 0.503 88 I N 1.155 121.710 120.570 -0.025 0.000 2.330 88 I HA 0.147 4.318 4.170 0.001 0.000 0.286 88 I C -0.217 175.888 176.117 -0.021 0.000 1.025 88 I CA -0.563 60.710 61.300 -0.043 0.000 1.197 88 I CB 0.972 38.967 38.000 -0.007 0.000 1.358 88 I HN 0.230 nan 8.210 nan 0.000 0.467 89 D N 6.509 126.889 120.400 -0.033 0.000 2.461 89 D HA 0.322 4.962 4.640 0.001 0.000 0.240 89 D C 0.758 177.047 176.300 -0.018 0.000 1.094 89 D CA -0.390 53.597 54.000 -0.021 0.000 0.868 89 D CB 1.269 42.056 40.800 -0.023 0.000 1.062 89 D HN 0.401 nan 8.370 nan 0.000 0.530 90 L N 2.219 123.437 121.223 -0.007 0.000 2.353 90 L HA -0.092 4.249 4.340 0.001 0.000 0.220 90 L C 2.422 179.291 176.870 -0.001 0.000 1.133 90 L CA 1.405 56.245 54.840 0.000 0.000 0.798 90 L CB -0.632 41.433 42.059 0.010 0.000 0.922 90 L HN 0.508 nan 8.230 nan 0.000 0.445 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 1.148 175.845 174.700 -0.005 0.000 1.057 91 T CA 0.516 62.614 62.100 -0.004 0.000 1.136 91 T CB -0.213 68.651 68.868 -0.006 0.000 0.874 91 T HN 0.205 nan 8.240 nan 0.000 0.466 92 Q N 3.030 122.824 119.800 -0.010 0.000 2.664 92 Q HA 0.183 4.523 4.340 0.001 0.000 0.223 92 Q C 1.470 177.464 176.000 -0.010 0.000 1.298 92 Q CA 0.371 56.166 55.803 -0.012 0.000 0.965 92 Q CB 0.219 28.946 28.738 -0.020 0.000 1.510 92 Q HN 0.770 nan 8.270 nan 0.000 0.567 93 T N -2.017 112.535 114.554 -0.004 0.000 2.833 93 T HA -0.164 4.187 4.350 0.001 0.000 0.269 93 T C 1.667 176.367 174.700 0.000 0.000 1.054 93 T CA 1.188 63.289 62.100 0.001 0.000 1.135 93 T CB 0.132 69.004 68.868 0.005 0.000 0.869 93 T HN 0.422 nan 8.240 nan 0.000 0.466 94 A N 2.280 125.099 122.820 -0.003 0.000 1.874 94 A HA 0.161 4.482 4.320 0.001 0.000 0.214 94 A C 1.412 178.989 177.584 -0.011 0.000 1.189 94 A CA 0.525 52.560 52.037 -0.003 0.000 0.615 94 A CB -0.038 18.961 19.000 -0.003 0.000 0.830 94 A HN 0.569 nan 8.150 nan 0.000 0.443 95 N N -0.109 118.579 118.700 -0.020 0.000 2.762 95 N HA 0.195 4.936 4.740 0.001 0.000 0.252 95 N C -2.439 173.040 175.510 -0.053 0.000 1.269 95 N CA -0.961 52.068 53.050 -0.036 0.000 0.799 95 N CB 1.684 40.151 38.487 -0.032 0.000 1.173 95 N HN 0.232 nan 8.380 nan 0.000 0.516 96 P HA -0.032 nan 4.420 nan 0.000 0.217 96 P C 0.559 177.782 177.300 -0.127 0.000 1.151 96 P CA 0.708 63.765 63.100 -0.072 0.000 0.828 96 P CB 0.629 32.298 31.700 -0.052 0.000 0.788 97 V N 1.595 121.382 119.914 -0.211 0.000 2.432 97 V HA 0.353 4.473 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 -0.217 61.870 62.300 -0.354 0.000 0.925 97 V CB 0.968 32.309 31.823 -0.804 0.000 0.985 97 V HN 0.249 nan 8.190 nan 0.000 0.466 98 S N 5.303 120.899 115.700 -0.174 0.000 2.549 98 S HA 0.833 5.303 4.470 0.001 0.000 0.280 98 S C -1.108 173.477 174.600 -0.025 0.000 1.109 98 S CA -0.898 57.255 58.200 -0.079 0.000 0.905 98 S CB 1.711 64.886 63.200 -0.041 0.000 1.081 98 S HN 0.426 nan 8.310 nan 0.000 0.477 99 L N 2.162 123.404 121.223 0.032 0.000 2.334 99 L HA 0.842 5.182 4.340 0.001 0.000 0.272 99 L C -0.174 176.763 176.870 0.112 0.000 1.020 99 L CA -0.579 54.329 54.840 0.113 0.000 0.812 99 L CB 2.141 44.296 42.059 0.159 0.000 1.264 99 L HN 1.031 nan 8.230 nan 0.000 0.439 100 S N 0.673 116.461 115.700 0.147 0.000 2.543 100 S HA 0.765 5.236 4.470 0.001 0.000 0.271 100 S C -0.922 173.773 174.600 0.159 0.000 1.148 100 S CA -0.817 57.459 58.200 0.126 0.000 0.914 100 S CB 1.859 65.116 63.200 0.094 0.000 1.096 100 S HN 0.722 nan 8.310 nan 0.000 0.471 101 A N 2.422 125.315 122.820 0.122 0.000 2.253 101 A HA 0.692 5.012 4.320 0.001 0.000 0.316 101 A C -0.020 177.648 177.584 0.141 0.000 1.327 101 A CA -0.529 51.580 52.037 0.121 0.000 0.917 101 A CB 0.065 19.108 19.000 0.072 0.000 1.162 101 A HN 0.834 nan 8.150 nan 0.000 0.535 102 E N 0.890 121.227 120.200 0.228 0.000 2.235 102 E HA 0.379 4.730 4.350 0.001 0.000 0.265 102 E C 1.112 177.851 176.600 0.232 0.000 0.940 102 E CA -0.072 56.440 56.400 0.186 0.000 0.819 102 E CB 1.376 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 -1.071 113.569 114.554 0.144 0.000 2.708 103 T HA -0.041 4.309 4.350 0.001 0.000 0.266 103 T C 0.813 175.626 174.700 0.188 0.000 1.037 103 T CA 0.800 62.989 62.100 0.149 0.000 1.146 103 T CB 0.032 68.941 68.868 0.069 0.000 0.865 103 T HN 0.411 nan 8.240 nan 0.000 0.435 104 A N 0.787 123.603 122.820 -0.006 0.000 2.435 104 A HA 0.626 4.946 4.320 0.001 0.000 0.296 104 A C -0.454 176.797 177.584 -0.555 0.000 1.147 104 A CA -0.893 50.931 52.037 -0.355 0.000 0.775 104 A CB 0.899 19.779 19.000 -0.199 0.000 1.340 104 A HN 0.235 nan 8.150 nan 0.000 0.427 105 N N 1.728 119.905 118.700 -0.872 0.000 2.400 105 N HA 0.018 4.759 4.740 0.001 0.000 0.267 105 N C -0.835 174.630 175.510 -0.075 0.000 1.208 105 N CA 0.119 52.943 53.050 -0.376 0.000 0.951 105 N CB -0.054 38.225 38.487 -0.346 0.000 1.227 105 N HN 0.492 nan 8.380 nan 0.000 0.488 106 N N 1.865 120.573 118.700 0.014 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 -0.067 0.000 1.351 106 N CA -0.105 52.856 53.050 -0.147 0.000 0.991 106 N CB 0.356 38.657 38.487 -0.309 0.000 1.307 106 N HN 0.235 nan 8.380 nan 0.000 0.512 107 S N 1.578 117.336 115.700 0.097 0.000 2.430 107 S HA 0.021 4.492 4.470 0.001 0.000 0.282 107 S C 1.467 176.103 174.600 0.059 0.000 1.186 107 S CA -0.596 57.680 58.200 0.126 0.000 1.060 107 S CB 0.389 63.676 63.200 0.144 0.000 0.966 107 S HN 0.531 nan 8.310 nan 0.000 0.501 108 N N 2.988 121.714 118.700 0.044 0.000 2.368 108 N HA 0.085 4.825 4.740 0.001 0.000 0.176 108 N C 1.121 176.650 175.510 0.031 0.000 1.021 108 N CA 0.738 53.798 53.050 0.018 0.000 0.888 108 N CB -0.641 37.841 38.487 -0.008 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 3.723 3.960 0.001 0.000 0.273 109 G HA3 -0.237 3.723 3.960 0.001 0.000 0.273 109 G C -0.380 174.507 174.900 -0.022 0.000 1.055 109 G CA 0.285 45.446 45.100 0.101 0.000 0.851 109 G HN 0.356 nan 8.290 nan 0.000 0.500 110 V N 0.899 120.759 119.914 -0.091 0.000 2.521 110 V HA 0.162 4.282 4.120 0.001 0.000 0.286 110 V C 0.873 176.643 176.094 -0.540 0.000 1.034 110 V CA -0.192 61.982 62.300 -0.210 0.000 1.045 110 V CB 1.490 33.243 31.823 -0.116 0.000 0.974 110 V HN 0.428 nan 8.190 nan 0.000 0.480 111 D N 4.815 124.823 120.400 -0.653 0.000 2.367 111 D HA 0.093 4.734 4.640 0.001 0.000 0.255 111 D C 1.043 177.075 176.300 -0.448 0.000 1.300 111 D CA -0.072 53.346 54.000 -0.970 0.000 0.959 111 D CB 0.719 41.228 40.800 -0.485 0.000 1.064 111 D HN 0.587 nan 8.370 nan 0.000 0.509 112 I N 1.003 121.372 120.570 -0.335 0.000 2.703 112 I HA -0.008 4.163 4.170 0.001 0.000 0.259 112 I C 1.465 177.597 176.117 0.026 0.000 1.151 112 I CA 0.015 61.277 61.300 -0.063 0.000 1.470 112 I CB -0.094 37.918 38.000 0.020 0.000 1.112 112 I HN 0.037 nan 8.210 nan 0.000 0.437 113 N N 1.921 120.691 118.700 0.116 0.000 2.309 113 N HA -0.086 4.655 4.740 0.001 0.000 0.182 113 N C 1.195 176.744 175.510 0.064 0.000 1.018 113 N CA 1.160 54.280 53.050 0.117 0.000 0.876 113 N CB -0.258 38.337 38.487 0.180 0.000 0.972 113 N HN 0.599 nan 8.380 nan 0.000 0.434 114 N N -0.205 118.521 118.700 0.043 0.000 2.591 114 N HA 0.053 4.794 4.740 0.001 0.000 0.200 114 N C 1.102 176.613 175.510 0.001 0.000 1.040 114 N CA 0.427 53.493 53.050 0.026 0.000 0.911 114 N CB 0.401 38.908 38.487 0.033 0.000 1.259 114 N HN 0.057 nan 8.380 nan 0.000 0.438 115 G N 0.496 109.278 108.800 -0.031 0.000 2.820 115 G HA2 0.457 4.417 3.960 0.001 0.000 0.291 115 G HA3 0.457 4.417 3.960 0.001 0.000 0.291 115 G C -0.264 174.611 174.900 -0.040 0.000 1.323 115 G CA -0.261 44.817 45.100 -0.035 0.000 1.055 115 G HN 0.207 nan 8.290 nan 0.000 0.520 116 S N -1.806 113.874 115.700 -0.035 0.000 2.669 116 S HA 0.844 5.314 4.470 0.001 0.000 0.270 116 S C 0.441 175.015 174.600 -0.044 0.000 1.225 116 S CA 0.317 58.498 58.200 -0.031 0.000 0.991 116 S CB 1.227 64.415 63.200 -0.020 0.000 0.987 116 S HN 2.471 nan 8.310 nan 0.000 0.552 117 G N -1.078 107.701 108.800 -0.036 0.000 2.371 117 G HA2 0.219 4.180 3.960 0.001 0.000 0.663 117 G HA3 0.219 4.180 3.960 0.001 0.000 0.663 117 G C -1.447 173.434 174.900 -0.033 0.000 1.311 117 G CA -0.494 44.583 45.100 -0.039 0.000 0.985 117 G HN 1.423 nan 8.290 nan 0.000 0.566 118 V N 0.521 120.417 119.914 -0.029 0.000 2.370 118 V HA 0.622 4.742 4.120 0.001 0.000 0.283 118 V C 0.265 176.353 176.094 -0.011 0.000 1.023 118 V CA -0.697 61.593 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 0.983 nan 8.190 nan 0.000 0.443 119 L N 6.289 127.519 121.223 0.012 0.000 2.260 119 L HA 0.477 4.818 4.340 0.001 0.000 0.289 119 L C -0.042 176.872 176.870 0.074 0.000 1.057 119 L CA 0.284 55.153 54.840 0.048 0.000 0.811 119 L CB 0.407 42.526 42.059 0.100 0.000 1.184 119 L HN 0.575 nan 8.230 nan 0.000 0.429 120 K N 4.593 125.039 120.400 0.078 0.000 2.274 120 K HA 0.711 5.032 4.320 0.001 0.000 0.262 120 K C -1.592 175.128 176.600 0.199 0.000 0.961 120 K CA -0.731 55.622 56.287 0.110 0.000 0.833 120 K CB 2.491 34.993 32.500 0.005 0.000 1.102 120 K HN 0.432 nan 8.250 nan 0.000 0.436 121 V N 3.591 123.691 119.914 0.311 0.000 2.697 121 V HA 0.173 4.294 4.120 0.001 0.000 0.300 121 V C -1.104 175.179 176.094 0.316 0.000 1.115 121 V CA -0.830 61.655 62.300 0.308 0.000 0.912 121 V CB 1.454 33.412 31.823 0.225 0.000 1.024 121 V HN 1.045 nan 8.190 nan 0.000 0.431 122 C N 6.957 126.339 119.300 0.137 0.000 2.593 122 C HA 0.571 5.031 4.460 0.001 0.000 0.409 122 C C 1.175 176.190 174.990 0.041 0.000 1.304 122 C CA 0.378 59.268 59.018 -0.213 0.000 2.007 122 C CB -0.382 27.155 27.740 -0.340 0.000 2.614 122 C HN 0.980 nan 8.230 nan 0.000 0.585 123 F N 1.256 121.152 119.950 -0.090 0.000 2.784 123 F HA 0.499 5.026 4.527 0.001 0.000 0.316 123 F C -0.039 175.738 175.800 -0.039 0.000 1.026 123 F CA -0.354 57.615 58.000 -0.053 0.000 1.188 123 F CB -0.019 38.944 39.000 -0.062 0.000 0.999 123 F HN 0.403 nan 8.300 nan 0.000 0.605 124 D N 0.921 121.008 120.400 -0.521 0.000 2.964 124 D HA 0.515 5.155 4.640 0.001 0.000 0.234 124 D C -1.220 174.891 176.300 -0.315 0.000 1.223 124 D CA -0.232 53.583 54.000 -0.308 0.000 0.889 124 D CB 2.449 43.117 40.800 -0.221 0.000 1.609 124 D HN 0.145 nan 8.370 nan 0.000 0.523 125 I N 2.496 122.923 120.570 -0.237 0.000 2.330 125 I HA 0.401 4.571 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 -0.348 0.000 1.193 125 I CB 1.706 39.470 38.000 -0.394 0.000 1.345 125 I HN 0.016 nan 8.210 nan 0.000 0.461 126 V N 5.041 124.798 119.914 -0.261 0.000 2.334 126 V HA 0.301 4.421 4.120 0.001 0.000 0.281 126 V C 0.188 176.182 176.094 -0.167 0.000 1.016 126 V CA -0.450 61.746 62.300 -0.172 0.000 0.832 126 V CB 1.395 33.143 31.823 -0.125 0.000 0.999 126 V HN 0.730 nan 8.190 nan 0.000 0.439 127 T N 4.223 118.695 114.554 -0.135 0.000 2.743 127 T HA 0.514 4.865 4.350 0.001 0.000 0.293 127 T C 0.377 175.033 174.700 -0.073 0.000 0.945 127 T CA -0.303 61.733 62.100 -0.105 0.000 1.030 127 T CB 0.836 69.649 68.868 -0.093 0.000 0.912 127 T HN 0.882 nan 8.240 nan 0.000 0.483 128 T N -0.018 114.501 114.554 -0.058 0.000 2.930 128 T HA 0.794 5.144 4.350 0.001 0.000 0.290 128 T C 0.257 174.939 174.700 -0.030 0.000 1.052 128 T CA -0.912 61.163 62.100 -0.042 0.000 1.017 128 T CB 1.742 70.587 68.868 -0.038 0.000 1.137 128 T HN 0.529 nan 8.240 nan 0.000 0.511 129 S N 0.025 115.710 115.700 -0.024 0.000 2.753 129 S HA 0.688 5.159 4.470 0.001 0.000 0.302 129 S C 1.644 176.235 174.600 -0.014 0.000 1.104 129 S CA -0.325 57.865 58.200 -0.018 0.000 0.968 129 S CB 0.566 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 3.928 3.960 0.001 0.000 0.218 130 G HA3 -0.033 3.928 3.960 0.001 0.000 0.218 130 G C 1.342 176.236 174.900 -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 -2.100 112.448 114.554 -0.011 0.000 2.818 131 T HA 0.473 4.824 4.350 0.001 0.000 0.246 131 T C 1.254 175.945 174.700 -0.015 0.000 1.036 131 T CA 1.067 63.160 62.100 -0.011 0.000 1.160 131 T CB 0.081 68.942 68.868 -0.011 0.000 0.869 131 T HN 0.493 nan 8.240 nan 0.000 0.419 132 G N 0.442 109.231 108.800 -0.019 0.000 2.911 132 G HA2 0.535 4.495 3.960 0.001 0.000 0.299 132 G HA3 0.535 4.495 3.960 0.001 0.000 0.299 132 G C -1.361 173.521 174.900 -0.030 0.000 1.283 132 G CA -0.582 44.504 45.100 -0.024 0.000 0.805 132 G HN 0.348 nan 8.290 nan 0.000 0.548 133 V N 1.371 121.262 119.914 -0.038 0.000 2.521 133 V HA 0.252 4.373 4.120 0.001 0.000 0.286 133 V C 1.696 177.764 176.094 -0.043 0.000 1.034 133 V CA 0.917 63.189 62.300 -0.047 0.000 1.045 133 V CB 0.629 32.416 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 0.152 4.502 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 -0.039 0.000 1.145 134 T CB 0.247 69.094 68.868 -0.035 0.000 0.876 134 T HN 0.817 nan 8.240 nan 0.000 0.449 135 S N -0.421 115.248 115.700 -0.052 0.000 2.550 135 S HA 0.608 5.079 4.470 0.001 0.000 0.270 135 S C -1.095 173.463 174.600 -0.070 0.000 1.145 135 S CA -0.752 57.416 58.200 -0.055 0.000 0.852 135 S CB 1.944 65.115 63.200 -0.048 0.000 1.119 135 S HN 0.324 nan 8.310 nan 0.000 0.465 136 T N 0.924 115.438 114.554 -0.066 0.000 2.848 136 T HA 0.622 4.972 4.350 0.001 0.000 0.285 136 T C -1.524 173.138 174.700 -0.063 0.000 0.995 136 T CA -0.539 61.516 62.100 -0.074 0.000 0.970 136 T CB 1.142 69.967 68.868 -0.071 0.000 0.976 136 T HN 0.793 nan 8.240 nan 0.000 0.441 137 K N 5.548 125.902 120.400 -0.076 0.000 2.463 137 K HA 0.580 4.901 4.320 0.001 0.000 0.255 137 K C -2.819 173.750 176.600 -0.052 0.000 0.942 137 K CA -2.239 54.013 56.287 -0.059 0.000 0.814 137 K CB 1.813 34.275 32.500 -0.064 0.000 1.122 137 K HN 0.333 nan 8.250 nan 0.000 0.425 138 P HA 0.190 nan 4.420 nan 0.000 0.282 138 P C -0.187 177.115 177.300 0.005 0.000 1.249 138 P CA -0.622 62.478 63.100 0.001 0.000 0.806 138 P CB 0.697 32.412 31.700 0.025 0.000 0.984 139 I N 2.654 123.236 120.570 0.020 0.000 2.618 139 I HA -0.018 4.153 4.170 0.001 0.000 0.284 139 I C 0.995 177.132 176.117 0.032 0.000 1.146 139 I CA -0.160 61.160 61.300 0.033 0.000 1.425 139 I CB 0.594 38.624 38.000 0.050 0.000 1.383 139 I HN 0.198 nan 8.210 nan 0.000 0.562 140 V N 5.137 125.066 119.914 0.024 0.000 2.599 140 V HA 0.032 4.152 4.120 0.001 0.000 0.300 140 V C 0.349 176.452 176.094 0.015 0.000 1.034 140 V CA -0.611 61.698 62.300 0.015 0.000 1.115 140 V CB -0.163 31.667 31.823 0.012 0.000 0.934 140 V HN 0.739 nan 8.190 nan 0.000 0.485 141 Q N 3.277 123.078 119.800 0.002 0.000 2.423 141 Q HA 0.303 4.644 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 -0.153 55.648 55.803 -0.005 0.000 0.908 141 Q CB 0.655 29.380 28.738 -0.022 0.000 1.312 141 Q HN 0.908 nan 8.270 nan 0.000 0.497 142 T N 1.493 116.048 114.554 0.001 0.000 2.814 142 T HA 0.162 4.512 4.350 0.001 0.000 0.297 142 T C 0.237 174.933 174.700 -0.006 0.000 0.956 142 T CA -0.195 61.906 62.100 0.001 0.000 1.123 142 T CB 0.601 69.475 68.868 0.009 0.000 0.902 142 T HN 0.290 nan 8.240 nan 0.000 0.528 143 S N 3.021 118.717 115.700 -0.007 0.000 2.406 143 S HA 0.258 4.729 4.470 0.001 0.000 0.224 143 S C 0.281 174.877 174.600 -0.007 0.000 1.426 143 S CA -0.818 57.376 58.200 -0.010 0.000 1.179 143 S CB 0.464 63.657 63.200 -0.012 0.000 1.042 143 S HN 0.714 nan 8.310 nan 0.000 0.479 144 T N 4.370 118.921 114.554 -0.006 0.000 2.769 144 T HA 0.403 4.754 4.350 0.001 0.000 0.293 144 T C -0.053 174.644 174.700 -0.004 0.000 0.931 144 T CA 0.062 62.161 62.100 -0.002 0.000 1.139 144 T CB -0.132 68.736 68.868 0.001 0.000 0.881 144 T HN 0.350 nan 8.240 nan 0.000 0.532 145 L N 2.331 123.553 121.223 -0.003 0.000 2.371 145 L HA 0.463 4.804 4.340 0.001 0.000 0.262 145 L C 1.121 177.990 176.870 -0.002 0.000 1.006 145 L CA -0.898 53.940 54.840 -0.003 0.000 0.818 145 L CB 2.052 44.108 42.059 -0.005 0.000 1.354 145 L HN 0.434 nan 8.230 nan 0.000 0.415 146 D N -0.330 120.069 120.400 -0.001 0.000 2.202 146 D HA 0.023 4.664 4.640 0.001 0.000 0.214 146 D C 0.124 176.423 176.300 -0.003 0.000 0.967 146 D CA 0.910 54.910 54.000 -0.001 0.000 0.871 146 D CB 0.858 41.659 40.800 0.001 0.000 1.020 146 D HN 0.332 nan 8.370 nan 0.000 0.474 147 S N -0.845 114.853 115.700 -0.004 0.000 2.533 147 S HA 0.589 5.059 4.470 0.001 0.000 0.271 147 S C -1.375 173.220 174.600 -0.007 0.000 1.143 147 S CA -0.707 57.489 58.200 -0.006 0.000 0.891 147 S CB 0.921 64.118 63.200 -0.006 0.000 1.105 147 S HN 0.065 nan 8.310 nan 0.000 0.468 148 I N 2.829 123.394 120.570 -0.009 0.000 2.436 148 I HA 0.415 4.585 4.170 0.001 0.000 0.289 148 I C -0.193 175.917 176.117 -0.011 0.000 1.010 148 I CA -0.554 60.740 61.300 -0.010 0.000 1.098 148 I CB 2.131 40.125 38.000 -0.010 0.000 1.266 148 I HN 0.533 nan 8.210 nan 0.000 0.434 149 S N 5.996 121.689 115.700 -0.011 0.000 2.420 149 S HA 0.657 5.127 4.470 0.001 0.000 0.313 149 S C -0.929 173.664 174.600 -0.012 0.000 1.079 149 S CA -0.437 57.755 58.200 -0.012 0.000 1.104 149 S CB 0.853 64.047 63.200 -0.010 0.000 0.969 149 S HN 0.438 nan 8.310 nan 0.000 0.471 150 V N 5.785 125.691 119.914 -0.013 0.000 2.925 150 V HA 0.501 4.621 4.120 0.001 0.000 0.311 150 V C 0.123 176.208 176.094 -0.014 0.000 1.104 150 V CA -0.713 61.579 62.300 -0.013 0.000 0.954 150 V CB 2.285 34.101 31.823 -0.013 0.000 1.022 150 V HN 0.970 nan 8.190 nan 0.000 0.427 151 N N 2.216 120.909 118.700 -0.012 0.000 2.176 151 N HA 0.085 4.825 4.740 0.001 0.000 0.187 151 N C -0.279 175.224 175.510 -0.013 0.000 1.043 151 N CA 0.977 54.019 53.050 -0.013 0.000 0.851 151 N CB 0.244 38.724 38.487 -0.011 0.000 1.018 151 N HN 0.699 nan 8.380 nan 0.000 0.436 152 D N -0.203 120.190 120.400 -0.012 0.000 2.527 152 D HA 0.394 5.034 4.640 0.001 0.000 0.233 152 D C -0.639 175.655 176.300 -0.011 0.000 1.063 152 D CA -0.263 53.730 54.000 -0.012 0.000 0.880 152 D CB 2.896 43.690 40.800 -0.010 0.000 1.457 152 D HN -0.063 nan 8.370 nan 0.000 0.475 153 M N 0.360 119.954 119.600 -0.011 0.000 2.484 153 M HA 0.347 4.828 4.480 0.001 0.000 0.289 153 M C -1.606 174.688 176.300 -0.009 0.000 1.206 153 M CA -0.337 54.956 55.300 -0.010 0.000 0.892 153 M CB 2.517 35.110 32.600 -0.011 0.000 1.712 153 M HN 0.183 nan 8.290 nan 0.000 0.462 154 T N 2.633 117.182 114.554 -0.009 0.000 2.881 154 T HA 0.561 4.912 4.350 0.001 0.000 0.291 154 T C -1.125 173.570 174.700 -0.008 0.000 0.990 154 T CA -0.549 61.546 62.100 -0.008 0.000 0.976 154 T CB 1.540 70.404 68.868 -0.007 0.000 0.970 154 T HN 0.392 nan 8.240 nan 0.000 0.438 155 V N 3.310 123.220 119.914 -0.007 0.000 2.384 155 V HA 0.362 4.482 4.120 0.001 0.000 0.287 155 V C 1.220 177.311 176.094 -0.005 0.000 1.020 155 V CA -0.493 61.803 62.300 -0.006 0.000 0.850 155 V CB 1.597 33.417 31.823 -0.006 0.000 0.987 155 V HN 1.077 nan 8.190 nan 0.000 0.436 156 S N 2.880 118.576 115.700 -0.006 0.000 2.470 156 S HA 0.126 4.597 4.470 0.001 0.000 0.222 156 S C 1.348 175.945 174.600 -0.004 0.000 1.024 156 S CA 0.525 58.721 58.200 -0.006 0.000 0.931 156 S CB 0.365 63.561 63.200 -0.007 0.000 0.791 156 S HN 0.810 nan 8.310 nan 0.000 0.513 157 G N 0.820 109.617 108.800 -0.004 0.000 2.548 157 G HA2 0.616 4.576 3.960 0.001 0.000 0.221 157 G HA3 0.616 4.576 3.960 0.001 0.000 0.221 157 G C -0.167 174.733 174.900 -0.001 0.000 1.796 157 G CA 0.120 45.218 45.100 -0.002 0.000 0.889 157 G HN 0.501 nan 8.290 nan 0.000 0.599 158 S N -1.531 114.169 115.700 -0.001 0.000 2.587 158 S HA 0.500 4.971 4.470 0.001 0.000 0.269 158 S C -1.553 173.047 174.600 -0.001 0.000 1.154 158 S CA -0.516 57.684 58.200 0.000 0.000 0.824 158 S CB 1.507 64.708 63.200 0.002 0.000 1.118 158 S HN 0.349 nan 8.310 nan 0.000 0.462 159 I N 1.687 122.256 120.570 -0.001 0.000 2.404 159 I HA 0.358 4.529 4.170 0.001 0.000 0.293 159 I C -0.864 175.253 176.117 -0.001 0.000 0.992 159 I CA -0.429 60.870 61.300 -0.002 0.000 1.149 159 I CB 1.677 39.674 38.000 -0.004 0.000 1.315 159 I HN 0.565 nan 8.210 nan 0.000 0.446 160 D N 6.479 126.879 120.400 -0.000 0.000 2.467 160 D HA 0.362 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 -0.388 53.613 54.000 0.001 0.000 0.886 160 D CB 0.849 41.651 40.800 0.003 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 0.691 4.811 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 -2.077 60.217 62.300 -0.009 0.000 0.964 161 V CB 0.996 32.810 31.823 -0.013 0.000 1.004 161 V HN 0.368 nan 8.190 nan 0.000 0.466 162 P HA 0.294 nan 4.420 nan 0.000 0.267 162 P C -0.611 176.681 177.300 -0.013 0.000 1.209 162 P CA 0.061 63.155 63.100 -0.010 0.000 0.763 162 P CB 0.715 32.406 31.700 -0.014 0.000 0.816 163 V N 4.481 124.397 119.914 0.003 0.000 2.483 163 V HA 0.362 4.482 4.120 0.001 0.000 0.295 163 V C 0.173 176.290 176.094 0.039 0.000 1.035 163 V CA -0.414 61.895 62.300 0.015 0.000 0.896 163 V CB 1.407 33.246 31.823 0.026 0.000 0.986 163 V HN 0.473 nan 8.190 nan 0.000 0.447 164 Q N 2.128 121.967 119.800 0.066 0.000 2.304 164 Q HA 0.512 4.853 4.340 0.001 0.000 0.270 164 Q C -0.748 175.468 176.000 0.360 0.000 1.035 164 Q CA -0.514 55.394 55.803 0.175 0.000 0.781 164 Q CB 2.714 31.508 28.738 0.094 0.000 1.261 164 Q HN 0.962 nan 8.270 nan 0.000 0.444 165 T N -0.037 114.689 114.554 0.287 0.000 2.895 165 T HA 0.795 5.146 4.350 0.001 0.000 0.283 165 T C -0.639 174.073 174.700 0.020 0.000 1.014 165 T CA -0.771 61.438 62.100 0.182 0.000 1.037 165 T CB 1.482 70.402 68.868 0.087 0.000 1.006 165 T HN 0.384 nan 8.240 nan 0.000 0.468 166 L N 1.524 122.628 121.223 -0.197 0.000 2.482 166 L HA 0.632 4.972 4.340 0.001 0.000 0.263 166 L C -0.901 175.834 176.870 -0.225 0.000 0.957 166 L CA -0.239 54.358 54.840 -0.405 0.000 0.836 166 L CB 2.731 44.093 42.059 -1.162 0.000 1.324 166 L HN 0.942 nan 8.230 nan 0.000 0.406 167 T N 3.522 117.989 114.554 -0.145 0.000 3.064 167 T HA 0.439 4.789 4.350 0.001 0.000 0.367 167 T C -0.764 173.908 174.700 -0.047 0.000 1.202 167 T CA -0.309 61.750 62.100 -0.067 0.000 1.133 167 T CB 0.821 69.665 68.868 -0.038 0.000 1.074 167 T HN 0.232 nan 8.240 nan 0.000 0.519 168 V N 3.479 123.370 119.914 -0.039 0.000 2.406 168 V HA 0.252 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 -0.721 61.580 62.300 0.001 0.000 0.915 168 V CB 1.174 32.999 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 0.243 4.593 4.350 0.001 0.000 0.269 169 E C 1.141 177.793 176.600 0.086 0.000 1.129 169 E CA 0.004 56.443 56.400 0.066 0.000 0.904 169 E CB 1.235 30.965 29.700 0.050 0.000 1.077 169 E HN 0.770 nan 8.360 nan 0.000 0.407 170 A N 3.004 125.884 122.820 0.099 0.000 2.032 170 A HA 0.033 4.353 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 1.404 53.508 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 0.756 nan 8.150 nan 0.000 0.453 171 G N -2.555 106.291 108.800 0.075 0.000 2.541 171 G HA2 0.059 4.020 3.960 0.001 0.000 0.686 171 G HA3 0.059 4.020 3.960 0.001 0.000 0.686 171 G C 0.060 174.958 174.900 -0.004 0.000 1.286 171 G CA -0.041 45.086 45.100 0.045 0.000 0.894 171 G HN 0.761 nan 8.290 nan 0.000 0.575 172 N N -0.915 117.762 118.700 -0.038 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 56.221 53.050 -0.102 0.000 0.934 172 N CB -1.028 37.348 38.487 -0.185 0.000 1.115 172 N HN 2.649 nan 8.380 nan 0.000 0.593 173 G N -0.495 108.276 108.800 -0.049 0.000 2.183 173 G HA2 -0.156 3.805 3.960 0.001 0.000 0.168 173 G HA3 -0.156 3.805 3.960 0.001 0.000 0.168 173 G C -0.420 174.487 174.900 0.011 0.000 1.008 173 G CA 0.124 45.209 45.100 -0.025 0.000 0.677 173 G HN 0.344 nan 8.290 nan 0.000 0.498 174 L N 1.197 122.438 121.223 0.030 0.000 2.307 174 L HA 0.819 5.160 4.340 0.001 0.000 0.282 174 L C 0.019 176.971 176.870 0.136 0.000 1.051 174 L CA -0.566 54.335 54.840 0.102 0.000 0.804 174 L CB 1.669 43.806 42.059 0.130 0.000 1.197 174 L HN 0.259 nan 8.230 nan 0.000 0.431 175 Q N 4.599 124.513 119.800 0.191 0.000 2.353 175 Q HA 0.613 4.954 4.340 0.001 0.000 0.268 175 Q C -1.961 174.172 176.000 0.221 0.000 1.045 175 Q CA -0.719 55.195 55.803 0.186 0.000 0.811 175 Q CB 1.698 30.552 28.738 0.193 0.000 1.305 175 Q HN 0.724 nan 8.270 nan 0.000 0.447 176 L N 2.666 123.971 121.223 0.137 0.000 2.362 176 L HA 0.454 4.795 4.340 0.001 0.000 0.275 176 L C -0.497 176.414 176.870 0.068 0.000 0.998 176 L CA -0.777 54.099 54.840 0.060 0.000 0.820 176 L CB 2.046 44.096 42.059 -0.014 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 0.001 0.000 0.254 177 Q C -1.430 174.601 176.000 0.052 0.000 1.032 177 Q CA -0.688 55.175 55.803 0.100 0.000 0.798 177 Q CB 1.482 30.357 28.738 0.228 0.000 1.210 177 Q HN 0.516 nan 8.270 nan 0.000 0.491 178 L N 2.274 123.506 121.223 0.014 0.000 2.325 178 L HA 0.537 4.877 4.340 0.001 0.000 0.279 178 L C 0.175 177.151 176.870 0.177 0.000 1.054 178 L CA -0.065 54.828 54.840 0.089 0.000 0.804 178 L CB 1.844 43.947 42.059 0.074 0.000 1.200 178 L HN 0.377 nan 8.230 nan 0.000 0.436 179 T N 2.261 116.944 114.554 0.214 0.000 3.008 179 T HA 0.261 4.612 4.350 0.001 0.000 0.328 179 T C -0.501 174.277 174.700 0.129 0.000 1.020 179 T CA -0.725 61.488 62.100 0.189 0.000 1.043 179 T CB 0.773 69.700 68.868 0.099 0.000 1.010 179 T HN 0.393 nan 8.240 nan 0.000 0.466 180 K N 3.393 123.863 120.400 0.118 0.000 2.234 180 K HA 0.416 4.737 4.320 0.001 0.000 0.277 180 K C -0.702 175.841 176.600 -0.095 0.000 1.038 180 K CA -0.624 55.587 56.287 -0.127 0.000 0.888 180 K CB 0.612 32.787 32.500 -0.543 0.000 1.091 180 K HN 0.410 nan 8.250 nan 0.000 0.467 181 K N 3.185 123.537 120.400 -0.081 0.000 2.345 181 K HA 0.146 4.467 4.320 0.001 0.000 0.255 181 K C -0.382 176.183 176.600 -0.057 0.000 0.934 181 K CA -0.746 55.511 56.287 -0.050 0.000 0.801 181 K CB 1.313 33.800 32.500 -0.022 0.000 1.137 181 K HN 0.803 nan 8.250 nan 0.000 0.424 182 N N 2.510 121.178 118.700 -0.053 0.000 2.741 182 N HA -0.245 4.495 4.740 0.001 0.000 0.250 182 N C -0.761 174.707 175.510 -0.069 0.000 1.115 182 N CA 0.939 53.959 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 -1.730 116.910 118.700 -0.100 0.000 2.693 183 N HA -0.277 4.464 4.740 0.001 0.000 0.249 183 N C 0.037 175.484 175.510 -0.106 0.000 1.119 183 N CA 1.539 54.514 53.050 -0.125 0.000 0.717 183 N CB -0.628 37.801 38.487 -0.095 0.000 1.071 183 N HN 0.794 nan 8.380 nan 0.000 0.555 184 D N -0.692 119.654 120.400 -0.091 0.000 3.018 184 D HA 0.137 4.777 4.640 0.001 0.000 0.198 184 D C -0.095 176.200 176.300 -0.008 0.000 1.474 184 D CA -0.218 53.758 54.000 -0.039 0.000 1.429 184 D CB 0.075 40.849 40.800 -0.043 0.000 1.289 184 D HN 0.068 nan 8.370 nan 0.000 0.310 185 L N 2.515 123.752 121.223 0.024 0.000 2.319 185 L HA 0.509 4.850 4.340 0.001 0.000 0.280 185 L C -1.162 175.597 176.870 -0.184 0.000 1.099 185 L CA -0.114 54.716 54.840 -0.017 0.000 0.828 185 L CB 1.154 43.258 42.059 0.074 0.000 1.150 185 L HN 0.008 nan 8.230 nan 0.000 0.442 186 V N 6.704 126.386 119.914 -0.386 0.000 2.588 186 V HA 0.458 4.579 4.120 0.001 0.000 0.304 186 V C -0.082 175.862 176.094 -0.251 0.000 1.042 186 V CA -0.569 61.517 62.300 -0.356 0.000 0.877 186 V CB 1.700 33.209 31.823 -0.524 0.000 0.996 186 V HN 0.564 nan 8.190 nan 0.000 0.425 187 I N 4.536 125.062 120.570 -0.073 0.000 2.354 187 I HA 0.378 4.548 4.170 0.001 0.000 0.286 187 I C -0.398 175.727 176.117 0.013 0.000 1.007 187 I CA -0.710 60.574 61.300 -0.027 0.000 1.167 187 I CB 1.814 39.800 38.000 -0.023 0.000 1.320 187 I HN 0.316 nan 8.210 nan 0.000 0.458 188 V N 7.327 127.242 119.914 0.001 0.000 2.461 188 V HA 0.336 4.457 4.120 0.001 0.000 0.275 188 V C 0.355 176.312 176.094 -0.228 0.000 1.047 188 V CA -0.490 61.751 62.300 -0.099 0.000 0.955 188 V CB 0.965 32.694 31.823 -0.156 0.000 0.988 188 V HN 0.650 nan 8.190 nan 0.000 0.471 189 R N 4.140 124.536 120.500 -0.173 0.000 2.265 189 R HA 0.486 4.826 4.340 0.001 0.000 0.328 189 R C -1.151 174.981 176.300 -0.279 0.000 0.969 189 R CA -0.399 55.601 56.100 -0.167 0.000 0.832 189 R CB 1.220 31.574 30.300 0.090 0.000 1.139 189 R HN 0.521 nan 8.270 nan 0.000 0.457 190 F N 3.510 123.310 119.950 -0.249 0.000 2.427 190 F HA 0.334 4.862 4.527 0.001 0.000 0.352 190 F C 0.119 175.610 175.800 -0.515 0.000 1.100 190 F CA 0.326 58.222 58.000 -0.174 0.000 1.191 190 F CB 0.449 39.454 39.000 0.008 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 0.001 0.000 0.312 191 F C 0.517 176.402 175.800 0.142 0.000 1.113 191 F CA -0.672 57.431 58.000 0.172 0.000 0.951 191 F CB 1.615 40.679 39.000 0.107 0.000 1.344 191 F HN 0.717 nan 8.300 nan 0.000 0.462 192 G N 0.742 109.734 108.800 0.321 0.000 2.482 192 G HA2 0.170 4.131 3.960 0.001 0.000 0.214 192 G HA3 0.170 4.131 3.960 0.001 0.000 0.214 192 G C -1.202 173.773 174.900 0.125 0.000 1.271 192 G CA -0.498 44.710 45.100 0.180 0.000 0.944 192 G HN 0.995 nan 8.290 nan 0.000 0.568 193 S N -0.969 114.771 115.700 0.067 0.000 2.680 193 S HA 0.505 4.976 4.470 0.001 0.000 0.262 193 S C -0.322 174.260 174.600 -0.030 0.000 1.138 193 S CA 0.158 58.376 58.200 0.030 0.000 1.072 193 S CB 1.608 64.825 63.200 0.028 0.000 1.097 193 S HN 1.617 nan 8.310 nan 0.000 0.468 194 V N 4.392 124.259 119.914 -0.079 0.000 2.614 194 V HA 0.739 4.859 4.120 0.001 0.000 0.291 194 V C -0.100 175.863 176.094 -0.219 0.000 1.049 194 V CA 0.428 62.611 62.300 -0.195 0.000 1.038 194 V CB 1.149 32.751 31.823 -0.368 0.000 0.980 194 V HN 1.012 nan 8.190 nan 0.000 0.481 195 S N 3.487 119.043 115.700 -0.240 0.000 2.541 195 S HA 0.545 5.016 4.470 0.001 0.000 0.271 195 S C -0.581 173.869 174.600 -0.249 0.000 1.133 195 S CA -0.646 57.420 58.200 -0.223 0.000 0.876 195 S CB 1.242 64.352 63.200 -0.148 0.000 1.105 195 S HN 1.017 nan 8.310 nan 0.000 0.470 196 N N -0.414 118.135 118.700 -0.252 0.000 2.648 196 N HA -0.146 4.595 4.740 0.001 0.000 0.265 196 N C -1.272 174.041 175.510 -0.328 0.000 1.100 196 N CA 0.929 53.826 53.050 -0.256 0.000 0.715 196 N CB -1.259 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 0.037 120.359 120.570 -0.413 0.000 2.752 197 I HA 0.346 4.516 4.170 0.001 0.000 0.295 197 I C -0.963 174.895 176.117 -0.431 0.000 1.219 197 I CA -0.336 60.664 61.300 -0.500 0.000 1.030 197 I CB 1.938 39.493 38.000 -0.742 0.000 1.259 197 I HN 0.174 nan 8.210 nan 0.000 0.423 198 Q N 4.462 124.051 119.800 -0.352 0.000 2.297 198 Q HA 0.506 4.846 4.340 0.001 0.000 0.269 198 Q C -1.022 175.085 176.000 0.179 0.000 1.051 198 Q CA -1.197 54.508 55.803 -0.164 0.000 0.869 198 Q CB 1.883 30.363 28.738 -0.430 0.000 1.346 198 Q HN 0.508 nan 8.270 nan 0.000 0.457 199 K N -0.352 120.182 120.400 0.223 0.000 2.412 199 K HA 0.334 4.655 4.320 0.001 0.000 0.281 199 K C 0.553 177.078 176.600 -0.125 0.000 1.027 199 K CA 0.457 56.824 56.287 0.133 0.000 0.989 199 K CB 0.224 32.819 32.500 0.158 0.000 0.935 199 K HN 0.828 nan 8.250 nan 0.000 0.475 200 G N 2.368 110.669 108.800 -0.831 0.000 2.179 200 G HA2 -0.253 3.708 3.960 0.001 0.000 0.260 200 G HA3 -0.253 3.708 3.960 0.001 0.000 0.260 200 G C -0.764 173.811 174.900 -0.542 0.000 0.977 200 G CA -0.108 44.213 45.100 -1.298 0.000 0.641 200 G HN 0.693 nan 8.290 nan 0.000 0.533 201 W N 0.998 122.083 121.300 -0.358 0.000 2.365 201 W HA 0.629 5.289 4.660 0.000 0.000 0.316 201 W C 0.602 177.047 176.519 -0.124 0.000 1.164 201 W CA -0.751 56.490 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 0.083 0.000 2.492 202 N HA 0.150 4.890 4.740 0.001 0.000 0.260 202 N C -0.270 175.328 175.510 0.147 0.000 1.215 202 N CA 0.037 53.130 53.050 0.071 0.000 0.923 202 N CB 0.442 38.965 38.487 0.059 0.000 1.092 202 N HN 0.272 nan 8.380 nan 0.000 0.448 203 M N 2.468 122.133 119.600 0.108 0.000 2.146 203 M HA 0.055 4.536 4.480 0.001 0.000 0.352 203 M C 1.628 178.021 176.300 0.155 0.000 1.343 203 M CA -0.347 55.019 55.300 0.110 0.000 1.115 203 M CB 1.065 33.725 32.600 0.099 0.000 1.657 203 M HN 0.787 nan 8.290 nan 0.000 0.471 204 S N 2.663 118.438 115.700 0.124 0.000 2.381 204 S HA -0.144 4.326 4.470 0.001 0.000 0.230 204 S C 1.155 175.840 174.600 0.143 0.000 1.052 204 S CA 1.187 59.461 58.200 0.124 0.000 1.068 204 S CB -1.043 62.194 63.200 0.061 0.000 0.918 204 S HN 0.872 nan 8.310 nan 0.000 0.448 205 G N 1.301 110.180 108.800 0.132 0.000 2.468 205 G HA2 0.408 4.368 3.960 0.001 0.000 0.264 205 G HA3 0.408 4.368 3.960 0.001 0.000 0.264 205 G C -0.169 174.860 174.900 0.214 0.000 1.460 205 G CA -0.056 45.123 45.100 0.132 0.000 1.060 205 G HN 0.437 nan 8.290 nan 0.000 0.543 206 T N 0.156 114.815 114.554 0.174 0.000 2.937 206 T HA 0.111 4.461 4.350 0.001 0.000 0.316 206 T C -0.592 174.324 174.700 0.359 0.000 1.079 206 T CA 0.338 62.560 62.100 0.204 0.000 1.131 206 T CB 0.527 69.464 68.868 0.115 0.000 1.000 206 T HN 0.308 nan 8.240 nan 0.000 0.549 207 W N 1.200 122.518 121.300 0.029 0.000 2.436 207 W HA 0.485 5.146 4.660 0.001 0.000 0.347 207 W C -0.367 176.172 176.519 0.034 0.000 1.136 207 W CA -1.318 56.049 57.345 0.037 0.000 1.286 207 W CB 0.349 29.833 29.460 0.039 0.000 1.253 207 W HN 0.328 nan 8.180 nan 0.000 0.617 208 V N 3.202 123.243 119.914 0.211 0.000 2.585 208 V HA -0.075 4.045 4.120 0.001 0.000 0.296 208 V C -0.039 176.167 176.094 0.186 0.000 1.035 208 V CA -0.329 62.055 62.300 0.141 0.000 1.084 208 V CB -0.311 31.570 31.823 0.098 0.000 0.953 208 V HN 0.348 nan 8.190 nan 0.000 0.483 209 D N 3.145 123.636 120.400 0.152 0.000 2.423 209 D HA 0.098 4.739 4.640 0.001 0.000 0.238 209 D C 1.182 177.624 176.300 0.237 0.000 1.142 209 D CA -0.073 54.034 54.000 0.178 0.000 0.884 209 D CB 0.472 41.359 40.800 0.146 0.000 1.199 209 D HN 0.458 nan 8.370 nan 0.000 0.438 210 R N 1.931 122.547 120.500 0.194 0.000 2.119 210 R HA -0.141 4.199 4.340 0.001 0.000 0.246 210 R C -0.860 175.544 176.300 0.174 0.000 1.146 210 R CA 1.379 57.580 56.100 0.168 0.000 0.962 210 R CB -0.710 29.665 30.300 0.124 0.000 0.863 210 R HN 0.425 nan 8.270 nan 0.000 0.442 211 P HA -0.064 nan 4.420 nan 0.000 0.233 211 P C 0.177 177.479 177.300 0.004 0.000 1.167 211 P CA 1.137 64.296 63.100 0.098 0.000 0.770 211 P CB 0.109 31.865 31.700 0.094 0.000 0.837 212 F N -1.247 118.762 119.950 0.098 0.000 2.704 212 F HA 0.213 4.741 4.527 0.001 0.000 0.304 212 F C 1.230 177.145 175.800 0.191 0.000 1.094 212 F CA -0.419 57.663 58.000 0.136 0.000 1.275 212 F CB 0.186 39.264 39.000 0.130 0.000 1.073 212 F HN -0.390 nan 8.300 nan 0.000 0.586 213 R N 2.438 123.107 120.500 0.281 0.000 2.442 213 R HA 0.153 4.494 4.340 0.001 0.000 0.291 213 R C -2.356 174.059 176.300 0.192 0.000 1.069 213 R CA -1.420 54.800 56.100 0.201 0.000 1.022 213 R CB -0.104 30.287 30.300 0.153 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.141 nan 4.420 nan 0.000 0.280 214 P C -0.324 177.041 177.300 0.108 0.000 1.272 214 P CA -0.348 62.864 63.100 0.187 0.000 0.819 214 P CB 1.002 32.800 31.700 0.163 0.000 1.122 215 A N 0.499 123.382 122.820 0.105 0.000 1.929 215 A HA 0.297 4.618 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 1.719 53.799 52.037 0.071 0.000 0.628 215 A CB -0.995 18.045 19.000 0.066 0.000 0.816 215 A HN 0.733 nan 8.150 nan 0.000 0.444 216 A N -1.502 121.349 122.820 0.051 0.000 2.435 216 A HA 0.588 4.909 4.320 0.001 0.000 0.296 216 A C -0.210 177.376 177.584 0.004 0.000 1.147 216 A CA -0.204 51.849 52.037 0.027 0.000 0.775 216 A CB 0.727 19.744 19.000 0.028 0.000 1.340 216 A HN 0.925 nan 8.150 nan 0.000 0.427 217 V N 1.701 121.607 119.914 -0.013 0.000 2.458 217 V HA 0.158 4.278 4.120 0.001 0.000 0.287 217 V C -0.536 175.528 176.094 -0.050 0.000 1.009 217 V CA 0.359 62.638 62.300 -0.034 0.000 1.091 217 V CB 0.305 32.114 31.823 -0.023 0.000 0.960 217 V HN 0.707 nan 8.190 nan 0.000 0.476 218 Q N 5.224 124.966 119.800 -0.097 0.000 2.368 218 Q HA 0.330 4.670 4.340 0.001 0.000 0.256 218 Q C -0.024 175.931 176.000 -0.074 0.000 0.980 218 Q CA -0.104 55.627 55.803 -0.120 0.000 0.887 218 Q CB 1.541 30.106 28.738 -0.288 0.000 1.221 218 Q HN 0.922 nan 8.270 nan 0.000 0.458 219 S N 3.341 119.022 115.700 -0.032 0.000 2.400 219 S HA 0.490 4.961 4.470 0.001 0.000 0.295 219 S C 0.117 174.734 174.600 0.028 0.000 1.113 219 S CA -0.624 57.605 58.200 0.048 0.000 1.064 219 S CB 0.152 63.282 63.200 -0.118 0.000 0.990 219 S HN 0.450 nan 8.310 nan 0.000 0.502 220 L N 3.822 125.119 121.223 0.124 0.000 2.305 220 L HA 0.464 4.805 4.340 0.001 0.000 0.284 220 L C -0.465 176.471 176.870 0.110 0.000 1.013 220 L CA -1.044 53.864 54.840 0.114 0.000 0.819 220 L CB 1.660 43.806 42.059 0.146 0.000 1.227 220 L HN 0.418 nan 8.230 nan 0.000 0.417 221 V N 2.502 122.394 119.914 -0.037 0.000 2.530 221 V HA 0.609 4.729 4.120 0.001 0.000 0.282 221 V C 0.769 176.589 176.094 -0.457 0.000 1.048 221 V CA -0.208 61.940 62.300 -0.253 0.000 0.997 221 V CB 1.091 32.788 31.823 -0.211 0.000 0.987 221 V HN 0.899 nan 8.190 nan 0.000 0.477 222 G N 2.296 110.364 108.800 -1.221 0.000 3.013 222 G HA2 0.612 4.572 3.960 0.001 0.000 0.278 222 G HA3 0.612 4.572 3.960 0.001 0.000 0.278 222 G C -1.425 172.781 174.900 -1.157 0.000 1.353 222 G CA -0.439 43.650 45.100 -1.685 0.000 1.043 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 H N -0.714 117.914 119.070 -0.737 0.000 2.894 223 H HA 0.397 4.954 4.556 0.001 0.000 0.367 223 H C -1.295 173.974 175.328 -0.098 0.000 1.144 223 H CA -0.576 55.288 56.048 -0.307 0.000 1.180 223 H CB 1.917 31.586 29.762 -0.154 0.000 1.758 223 H HN 0.219 nan 8.280 nan 0.000 0.541 224 F N 2.424 122.131 119.950 -0.405 0.000 2.413 224 F HA 0.326 4.854 4.527 0.001 0.000 0.359 224 F C 1.061 176.712 175.800 -0.248 0.000 1.122 224 F CA -0.368 57.503 58.000 -0.214 0.000 1.160 224 F CB 0.680 39.589 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 0.405 4.726 4.320 0.001 0.000 0.247 225 A C 1.366 179.030 177.584 0.133 0.000 1.067 225 A CA 0.609 52.745 52.037 0.165 0.000 0.757 225 A CB -0.715 18.372 19.000 0.145 0.000 0.996 225 A HN 1.554 nan 8.150 nan 0.000 0.504 226 G N 2.210 111.099 108.800 0.149 0.000 2.179 226 G HA2 -0.232 3.728 3.960 0.001 0.000 0.260 226 G HA3 -0.232 3.728 3.960 0.001 0.000 0.260 226 G C 0.402 175.364 174.900 0.103 0.000 0.977 226 G CA 0.761 45.928 45.100 0.111 0.000 0.641 226 G HN 0.958 nan 8.290 nan 0.000 0.533 227 R N -0.536 120.034 120.500 0.118 0.000 3.029 227 R HA 0.594 4.935 4.340 0.001 0.000 0.239 227 R C 0.022 176.427 176.300 0.176 0.000 1.351 227 R CA -0.183 55.970 56.100 0.089 0.000 1.052 227 R CB 0.506 30.821 30.300 0.026 0.000 1.354 227 R HN 0.153 nan 8.270 nan 0.000 0.499 228 D N -1.152 119.340 120.400 0.153 0.000 2.479 228 D HA 0.002 4.643 4.640 0.001 0.000 0.218 228 D C -0.223 176.200 176.300 0.206 0.000 1.177 228 D CA -0.217 53.920 54.000 0.229 0.000 0.830 228 D CB 0.209 41.091 40.800 0.136 0.000 1.014 228 D HN 0.458 nan 8.370 nan 0.000 0.503 229 T N -1.061 113.580 114.554 0.146 0.000 2.875 229 T HA 0.630 4.981 4.350 0.001 0.000 0.284 229 T C 0.320 175.208 174.700 0.314 0.000 0.995 229 T CA -0.606 61.615 62.100 0.201 0.000 1.060 229 T CB 1.818 70.757 68.868 0.119 0.000 0.967 229 T HN 0.119 nan 8.240 nan 0.000 0.476 230 S N 1.516 117.413 115.700 0.328 0.000 2.671 230 S HA 0.914 5.384 4.470 0.001 0.000 0.299 230 S C -0.866 173.873 174.600 0.231 0.000 1.116 230 S CA -1.067 57.240 58.200 0.179 0.000 0.912 230 S CB 1.340 64.590 63.200 0.083 0.000 1.130 230 S HN 1.094 nan 8.310 nan 0.000 0.501 231 F N -1.576 118.226 119.950 -0.246 0.000 2.685 231 F HA 0.781 5.309 4.527 0.001 0.000 0.315 231 F C -0.936 174.665 175.800 -0.331 0.000 1.126 231 F CA -0.905 56.886 58.000 -0.348 0.000 0.950 231 F CB 1.453 40.091 39.000 -0.603 0.000 1.360 231 F HN 1.012 nan 8.300 nan 0.000 0.469 232 H N 1.451 120.312 119.070 -0.348 0.000 2.954 232 H HA 0.659 5.216 4.556 0.001 0.000 0.361 232 H C -2.110 173.156 175.328 -0.102 0.000 1.122 232 H CA -1.055 54.829 56.048 -0.275 0.000 1.217 232 H CB 2.193 31.837 29.762 -0.197 0.000 1.776 232 H HN 0.966 nan 8.280 nan 0.000 0.533 233 I N 0.724 121.290 120.570 -0.006 0.000 2.433 233 I HA 0.363 4.534 4.170 0.001 0.000 0.292 233 I C -0.941 175.255 176.117 0.132 0.000 1.001 233 I CA -0.690 60.650 61.300 0.067 0.000 1.119 233 I CB 1.787 39.951 38.000 0.273 0.000 1.289 233 I HN 0.288 nan 8.210 nan 0.000 0.438 234 D N 7.027 127.523 120.400 0.160 0.000 2.380 234 D HA 0.396 5.036 4.640 0.001 0.000 0.230 234 D C -0.113 176.213 176.300 0.042 0.000 1.154 234 D CA 0.180 54.263 54.000 0.138 0.000 0.859 234 D CB 1.077 42.014 40.800 0.228 0.000 1.045 234 D HN 0.516 nan 8.370 nan 0.000 0.495 235 I N 3.406 123.950 120.570 -0.043 0.000 2.260 235 I HA 0.061 4.231 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 -0.597 60.634 61.300 -0.115 0.000 1.271 235 I CB -0.045 37.835 38.000 -0.200 0.000 1.461 235 I HN 0.055 nan 8.210 nan 0.000 0.530 236 N N 7.763 126.404 118.700 -0.099 0.000 2.415 236 N HA 0.082 4.822 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 -1.154 51.852 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 0.220 nan 8.380 nan 0.000 0.444 237 P HA -0.096 nan 4.420 nan 0.000 0.222 237 P C 0.715 178.044 177.300 0.048 0.000 1.147 237 P CA 1.053 64.166 63.100 0.023 0.000 0.790 237 P CB 0.082 31.802 31.700 0.034 0.000 0.780 238 N N -1.034 117.689 118.700 0.039 0.000 2.461 238 N HA 0.019 4.759 4.740 0.001 0.000 0.188 238 N C 1.330 176.936 175.510 0.161 0.000 1.134 238 N CA 1.017 54.140 53.050 0.123 0.000 0.878 238 N CB -0.793 37.801 38.487 0.179 0.000 0.972 238 N HN 0.206 nan 8.380 nan 0.000 0.456 239 G N 0.064 108.871 108.800 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 0.013 174.698 174.900 -0.357 0.000 0.987 239 G CA 0.286 45.392 45.100 0.009 0.000 0.635 239 G HN 0.788 nan 8.290 nan 0.000 0.520 240 S N 0.269 115.443 115.700 -0.876 0.000 2.531 240 S HA 0.604 5.074 4.470 0.001 0.000 0.279 240 S C 0.054 174.304 174.600 -0.585 0.000 1.305 240 S CA -0.238 57.135 58.200 -1.378 0.000 1.058 240 S CB 1.356 63.705 63.200 -1.419 0.000 0.899 240 S HN 0.649 nan 8.310 nan 0.000 0.493 241 I N 3.096 123.401 120.570 -0.441 0.000 2.330 241 I HA 0.254 4.425 4.170 0.001 0.000 0.286 241 I C 0.155 176.238 176.117 -0.057 0.000 1.025 241 I CA -0.176 61.039 61.300 -0.143 0.000 1.197 241 I CB 1.140 39.122 38.000 -0.030 0.000 1.358 241 I HN 0.584 nan 8.210 nan 0.000 0.467 242 T N 5.376 119.929 114.554 -0.002 0.000 2.744 242 T HA 0.137 4.487 4.350 0.001 0.000 0.291 242 T C -0.436 174.266 174.700 0.002 0.000 0.957 242 T CA -0.418 61.681 62.100 -0.002 0.000 1.002 242 T CB 0.699 69.592 68.868 0.042 0.000 0.919 242 T HN 0.475 nan 8.240 nan 0.000 0.468 243 W N 3.782 124.943 121.300 -0.232 0.000 2.216 243 W HA 0.210 4.870 4.660 0.001 0.000 0.326 243 W C -1.261 174.975 176.519 -0.473 0.000 1.319 243 W CA -0.832 56.391 57.345 -0.204 0.000 1.213 243 W CB 0.485 29.868 29.460 -0.128 0.000 1.171 243 W HN 0.859 nan 8.180 nan 0.000 0.557 244 W N 4.710 125.503 121.300 -0.844 0.000 1.832 244 W HA 0.293 4.954 4.660 0.001 0.000 0.297 244 W C 0.661 176.789 176.519 -0.651 0.000 0.891 244 W CA -0.406 56.543 57.345 -0.660 0.000 2.000 244 W CB 0.310 29.315 29.460 -0.759 0.000 1.081 244 W HN 0.408 nan 8.180 nan 0.000 0.499 245 G N 0.473 108.712 108.800 -0.935 0.000 2.671 245 G HA2 0.664 4.625 3.960 0.001 0.000 0.275 245 G HA3 0.664 4.625 3.960 0.001 0.000 0.275 245 G C -0.359 174.694 174.900 0.255 0.000 1.368 245 G CA -0.534 44.408 45.100 -0.263 0.000 1.044 245 G HN 0.080 nan 8.290 nan 0.000 0.543 246 A N -0.393 122.648 122.820 0.368 0.000 2.351 246 A HA 0.466 4.787 4.320 0.001 0.000 0.257 246 A C 0.254 178.031 177.584 0.321 0.000 1.087 246 A CA -0.529 51.678 52.037 0.282 0.000 0.798 246 A CB 0.022 19.120 19.000 0.164 0.000 1.033 246 A HN 0.528 nan 8.150 nan 0.000 0.488 247 N N 0.547 119.345 118.700 0.163 0.000 2.411 247 N HA 0.163 4.904 4.740 0.001 0.000 0.265 247 N C -0.688 174.793 175.510 -0.048 0.000 1.266 247 N CA 0.734 53.808 53.050 0.040 0.000 0.889 247 N CB -0.022 38.457 38.487 -0.013 0.000 1.069 247 N HN 0.511 nan 8.380 nan 0.000 0.476 248 I N 1.673 122.153 120.570 -0.151 0.000 2.377 248 I HA 0.150 4.320 4.170 0.001 0.000 0.293 248 I C 0.604 176.593 176.117 -0.213 0.000 0.987 248 I CA -0.912 60.264 61.300 -0.207 0.000 1.185 248 I CB 1.227 39.055 38.000 -0.288 0.000 1.341 248 I HN 0.535 nan 8.210 nan 0.000 0.455 249 D N 5.191 125.488 120.400 -0.173 0.000 2.403 249 D HA 0.153 4.794 4.640 0.001 0.000 0.278 249 D C 0.785 176.995 176.300 -0.151 0.000 1.230 249 D CA -0.337 53.572 54.000 -0.152 0.000 1.062 249 D CB 0.545 41.273 40.800 -0.119 0.000 1.119 249 D HN 0.300 nan 8.370 nan 0.000 0.557 250 K N -1.246 119.080 120.400 -0.123 0.000 2.209 250 K HA -0.017 4.304 4.320 0.001 0.000 0.204 250 K C 0.204 176.744 176.600 -0.099 0.000 1.048 250 K CA 0.919 57.141 56.287 -0.108 0.000 0.940 250 K CB -0.435 32.013 32.500 -0.087 0.000 0.729 250 K HN 0.407 nan 8.250 nan 0.000 0.451 251 T N 4.247 118.741 114.554 -0.099 0.000 2.799 251 T HA 0.122 4.472 4.350 0.001 0.000 0.296 251 T C -2.392 172.248 174.700 -0.100 0.000 0.947 251 T CA -1.273 60.775 62.100 -0.088 0.000 1.141 251 T CB 0.988 69.806 68.868 -0.082 0.000 0.891 251 T HN 0.042 nan 8.240 nan 0.000 0.533 252 P HA 0.493 nan 4.420 nan 0.000 0.292 252 P C -0.884 176.385 177.300 -0.051 0.000 1.287 252 P CA -0.659 62.396 63.100 -0.075 0.000 0.800 252 P CB 0.566 32.233 31.700 -0.054 0.000 0.945 253 I N 1.960 122.504 120.570 -0.044 0.000 2.378 253 I HA 0.459 4.630 4.170 0.001 0.000 0.291 253 I C 0.617 176.801 176.117 0.112 0.000 0.992 253 I CA -1.013 60.294 61.300 0.012 0.000 1.154 253 I CB 1.559 39.510 38.000 -0.082 0.000 1.315 253 I HN 0.294 nan 8.210 nan 0.000 0.448 254 A N 4.218 127.108 122.820 0.116 0.000 2.545 254 A HA 0.424 4.744 4.320 0.001 0.000 0.253 254 A C 0.460 178.140 177.584 0.160 0.000 1.074 254 A CA 0.031 52.145 52.037 0.128 0.000 0.760 254 A CB -0.513 18.557 19.000 0.116 0.000 1.005 254 A HN 0.754 nan 8.150 nan 0.000 0.506 255 T N 2.053 116.674 114.554 0.110 0.000 2.770 255 T HA 0.748 5.098 4.350 0.001 0.000 0.283 255 T C -0.316 174.458 174.700 0.124 0.000 0.988 255 T CA -0.939 61.199 62.100 0.064 0.000 0.957 255 T CB 1.074 69.868 68.868 -0.124 0.000 0.930 255 T HN 0.631 nan 8.240 nan 0.000 0.443 256 R N 1.646 122.206 120.500 0.101 0.000 2.725 256 R HA 0.904 5.244 4.340 0.001 0.000 0.277 256 R C -0.126 176.203 176.300 0.049 0.000 0.987 256 R CA -0.729 55.388 56.100 0.029 0.000 0.901 256 R CB 2.200 32.507 30.300 0.011 0.000 1.207 256 R HN 1.176 nan 8.270 nan 0.000 0.463 257 G N 1.169 110.024 108.800 0.091 0.000 2.347 257 G HA2 0.119 4.080 3.960 0.001 0.000 0.303 257 G HA3 0.119 4.080 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 -0.917 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 -0.727 118.038 118.700 0.108 0.000 2.314 258 N HA 0.748 5.488 4.740 0.001 0.000 0.294 258 N C -0.031 175.509 175.510 0.050 0.000 1.029 258 N CA 0.273 53.346 53.050 0.038 0.000 0.845 258 N CB 2.182 40.671 38.487 0.003 0.000 1.321 258 N HN 1.010 nan 8.380 nan 0.000 0.481 259 G N 0.042 108.854 108.800 0.019 0.000 2.707 259 G HA2 0.504 4.464 3.960 0.001 0.000 0.299 259 G HA3 0.504 4.464 3.960 0.001 0.000 0.299 259 G C -1.016 173.908 174.900 0.040 0.000 1.442 259 G CA -0.391 44.733 45.100 0.040 0.000 1.009 259 G HN 0.383 nan 8.290 nan 0.000 0.515 260 S N 0.460 116.163 115.700 0.005 0.000 2.509 260 S HA 0.817 5.287 4.470 0.001 0.000 0.297 260 S C -0.953 173.633 174.600 -0.024 0.000 1.118 260 S CA -0.503 57.663 58.200 -0.056 0.000 1.074 260 S CB 1.043 64.154 63.200 -0.147 0.000 1.038 260 S HN 0.829 nan 8.310 nan 0.000 0.498 261 Y N -0.420 119.754 120.300 -0.210 0.000 2.609 261 Y HA 0.779 5.330 4.550 0.001 0.000 0.336 261 Y C -2.059 173.739 175.900 -0.169 0.000 1.129 261 Y CA -1.714 56.256 58.100 -0.216 0.000 1.040 261 Y CB 0.536 38.950 38.460 -0.076 0.000 1.310 261 Y HN 0.385 nan 8.280 nan 0.000 0.460 262 F N 3.000 122.992 119.950 0.072 0.000 2.420 262 F HA 0.531 5.058 4.527 0.001 0.000 0.342 262 F C 0.928 176.785 175.800 0.094 0.000 1.113 262 F CA -1.237 56.755 58.000 -0.013 0.000 1.059 262 F CB 1.375 40.377 39.000 0.003 0.000 1.128 262 F HN 0.606 nan 8.300 nan 0.000 0.475 263 I N 1.160 121.855 120.570 0.208 0.000 2.206 263 I HA -0.119 4.052 4.170 0.001 0.000 0.239 263 I C 1.249 177.442 176.117 0.127 0.000 1.078 263 I CA 0.834 62.242 61.300 0.182 0.000 1.367 263 I CB -0.167 37.884 38.000 0.084 0.000 1.078 263 I HN 0.469 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