REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x5a_1_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 2.089 122.647 120.570 -0.020 0.000 2.359 3 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 3 I C 0.260 176.336 176.117 -0.068 0.000 1.018 3 I CA -0.743 60.537 61.300 -0.034 0.000 1.173 3 I CB 1.402 39.368 38.000 -0.056 0.000 1.326 3 I HN 0.436 nan 8.210 nan 0.000 0.462 4 K N 5.902 126.264 120.400 -0.064 0.000 2.273 4 K HA 0.294 4.614 4.320 -0.000 0.000 0.287 4 K C -0.546 175.798 176.600 -0.427 0.000 1.089 4 K CA -0.308 55.852 56.287 -0.210 0.000 0.909 4 K CB 0.507 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 2.069 120.470 118.700 -0.498 0.000 2.518 5 N HA 0.235 4.975 4.740 -0.000 0.000 0.283 5 N C -0.138 175.011 175.510 -0.603 0.000 1.119 5 N CA -0.226 52.525 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 -0.952 119.117 119.950 0.197 0.000 2.347 6 F HA 0.141 4.667 4.527 -0.000 0.000 0.266 6 F C 1.272 177.073 175.800 0.001 0.000 0.884 6 F CA -0.246 57.822 58.000 0.113 0.000 1.123 6 F CB 0.164 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 2.677 117.157 114.554 -0.123 0.000 4.320 7 T HA 0.260 4.610 4.350 -0.000 0.000 0.221 7 T C -1.017 173.158 174.700 -0.876 0.000 0.896 7 T CA 0.547 62.389 62.100 -0.429 0.000 0.928 7 T CB -1.647 66.966 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 0.457 4.984 4.527 -0.000 0.000 0.311 8 F C 0.002 175.926 175.800 0.206 0.000 1.116 8 F CA -2.458 55.557 58.000 0.025 0.000 0.957 8 F CB 1.215 40.022 39.000 -0.322 0.000 1.250 8 F HN 0.284 nan 8.300 nan 0.000 0.444 9 F N 0.194 120.304 119.950 0.267 0.000 2.506 9 F HA 0.615 5.142 4.527 -0.000 0.000 0.351 9 F C -0.054 175.925 175.800 0.299 0.000 1.136 9 F CA -0.243 57.893 58.000 0.226 0.000 1.298 9 F CB 0.504 39.587 39.000 0.138 0.000 1.145 9 F HN 0.312 nan 8.300 nan 0.000 0.593 10 S N 4.869 120.631 115.700 0.103 0.000 2.498 10 S HA 0.291 4.761 4.470 -0.000 0.000 0.324 10 S C -1.869 172.710 174.600 -0.035 0.000 1.071 10 S CA -0.864 57.292 58.200 -0.073 0.000 1.113 10 S CB 1.535 64.709 63.200 -0.044 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 0.672 177.982 177.300 0.016 0.000 1.151 11 P CA 0.870 63.987 63.100 0.029 0.000 0.828 11 P CB 0.157 31.856 31.700 -0.003 0.000 0.788 12 N N -1.188 117.486 118.700 -0.043 0.000 2.322 12 N HA 0.046 4.786 4.740 -0.000 0.000 0.194 12 N C -0.044 175.447 175.510 -0.031 0.000 1.126 12 N CA 0.298 53.325 53.050 -0.038 0.000 0.845 12 N CB -0.172 38.277 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 -0.000 0.000 0.328 13 S C 1.200 175.787 174.600 -0.021 0.000 1.165 13 S CA 1.438 59.639 58.200 0.003 0.000 0.941 13 S CB -1.736 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 -3.959 110.551 114.554 -0.073 0.000 3.029 14 T HA 0.269 4.619 4.350 -0.000 0.000 0.256 14 T C 1.085 175.678 174.700 -0.178 0.000 0.914 14 T CA 0.323 62.369 62.100 -0.090 0.000 0.880 14 T CB 0.091 68.910 68.868 -0.081 0.000 1.246 14 T HN 0.175 nan 8.240 nan 0.000 0.523 15 E N 1.766 121.776 120.200 -0.318 0.000 2.033 15 E HA 0.002 4.352 4.350 -0.000 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 0.627 120.549 119.950 -0.047 0.000 2.449 16 F HA 0.340 4.867 4.527 -0.000 0.000 0.344 16 F C -2.260 173.575 175.800 0.059 0.000 1.180 16 F CA -2.776 55.205 58.000 -0.033 0.000 1.209 16 F CB 0.734 39.725 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 -0.702 176.814 177.300 0.359 0.000 1.259 17 P CA -0.425 62.801 63.100 0.210 0.000 0.794 17 P CB 2.298 34.075 31.700 0.128 0.000 0.940 18 V N 3.479 123.576 119.914 0.306 0.000 2.357 18 V HA 0.705 4.825 4.120 -0.000 0.000 0.284 18 V C 0.314 176.454 176.094 0.076 0.000 1.018 18 V CA -0.215 62.240 62.300 0.259 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 3.902 112.705 108.800 0.004 0.000 2.522 19 G HA2 0.387 4.347 3.960 -0.000 0.000 0.304 19 G HA3 0.387 4.347 3.960 -0.000 0.000 0.304 19 G C 1.074 175.942 174.900 -0.053 0.000 1.210 19 G CA 0.182 45.278 45.100 -0.006 0.000 0.960 19 G HN 1.198 nan 8.290 nan 0.000 0.497 20 S N 0.238 115.935 115.700 -0.004 0.000 2.370 20 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 20 S C 1.986 176.584 174.600 -0.003 0.000 1.033 20 S CA 1.780 59.992 58.200 0.020 0.000 1.011 20 S CB -0.495 62.735 63.200 0.051 0.000 0.852 20 S HN 0.757 nan 8.310 nan 0.000 0.457 21 N N 2.826 121.512 118.700 -0.022 0.000 2.216 21 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 21 N C 1.199 176.642 175.510 -0.112 0.000 1.017 21 N CA 1.568 54.604 53.050 -0.024 0.000 0.861 21 N CB -1.125 37.362 38.487 -0.000 0.000 0.986 21 N HN 0.652 nan 8.380 nan 0.000 0.428 22 N N 0.771 119.329 118.700 -0.236 0.000 2.142 22 N HA -0.100 4.640 4.740 -0.000 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 37.822 38.487 -0.971 0.000 0.998 22 N HN 0.169 nan 8.380 nan 0.000 0.424 23 D N -0.175 120.010 120.400 -0.359 0.000 2.149 23 D HA 0.002 4.642 4.640 -0.000 0.000 0.201 23 D C 2.108 178.116 176.300 -0.487 0.000 0.972 23 D CA 0.690 54.398 54.000 -0.488 0.000 0.835 23 D CB -0.573 40.013 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 3.676 3.960 -0.000 0.000 0.218 24 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 24 G C 1.640 176.524 174.900 -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 -0.430 119.918 120.400 -0.086 0.000 2.097 25 K HA 0.042 4.362 4.320 -0.000 0.000 0.205 25 K C 2.391 178.924 176.600 -0.111 0.000 1.050 25 K CA 0.911 57.153 56.287 -0.075 0.000 0.938 25 K CB -0.244 32.221 32.500 -0.059 0.000 0.718 25 K HN 0.308 nan 8.250 nan 0.000 0.442 26 L N 0.282 121.377 121.223 -0.213 0.000 1.994 26 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 26 L C 1.959 178.734 176.870 -0.157 0.000 1.071 26 L CA 1.780 56.476 54.840 -0.240 0.000 0.745 26 L CB -0.615 41.206 42.059 -0.397 0.000 0.892 26 L HN 0.089 nan 8.230 nan 0.000 0.431 27 Y N -0.488 119.778 120.300 -0.058 0.000 2.224 27 Y HA -0.196 4.354 4.550 -0.000 0.000 0.289 27 Y C 2.584 178.447 175.900 -0.063 0.000 1.146 27 Y CA 1.613 59.679 58.100 -0.056 0.000 1.182 27 Y CB -0.892 37.540 38.460 -0.047 0.000 0.983 27 Y HN 0.210 nan 8.280 nan 0.000 0.524 28 M N -1.171 118.463 119.600 0.057 0.000 2.159 28 M HA -0.262 4.218 4.480 -0.000 0.000 0.263 28 M C 2.018 178.301 176.300 -0.029 0.000 1.063 28 M CA 1.793 57.075 55.300 -0.030 0.000 1.110 28 M CB -0.360 32.166 32.600 -0.124 0.000 1.374 28 M HN 0.289 nan 8.290 nan 0.000 0.411 29 M N -0.464 119.123 119.600 -0.022 0.000 2.200 29 M HA -0.118 4.362 4.480 -0.000 0.000 0.265 29 M C 1.971 178.269 176.300 -0.004 0.000 1.066 29 M CA 1.245 56.534 55.300 -0.017 0.000 1.127 29 M CB -0.280 32.308 32.600 -0.021 0.000 1.379 29 M HN 0.217 nan 8.290 nan 0.000 0.420 30 L N -0.904 120.327 121.223 0.013 0.000 2.017 30 L HA -0.205 4.135 4.340 -0.000 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 41.306 42.059 0.061 0.000 0.894 30 L HN 0.307 nan 8.230 nan 0.000 0.432 31 T N -1.337 113.224 114.554 0.012 0.000 3.054 31 T HA 0.133 4.483 4.350 -0.000 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 -0.094 68.768 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 3.776 3.960 -0.000 0.000 0.278 32 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.278 32 G C -0.155 174.730 174.900 -0.025 0.000 1.111 32 G CA 0.368 45.458 45.100 -0.017 0.000 0.982 32 G HN 0.793 nan 8.290 nan 0.000 0.502 33 M N -1.030 118.544 119.600 -0.042 0.000 2.662 33 M HA 0.875 5.355 4.480 -0.000 0.000 0.310 33 M C -0.187 176.055 176.300 -0.097 0.000 1.204 33 M CA -0.915 54.352 55.300 -0.056 0.000 0.891 33 M CB 1.853 34.418 32.600 -0.058 0.000 1.732 33 M HN 0.131 nan 8.290 nan 0.000 0.467 34 D N 0.252 120.602 120.400 -0.083 0.000 2.627 34 D HA 0.263 4.903 4.640 -0.000 0.000 0.259 34 D C -0.106 176.104 176.300 -0.149 0.000 1.164 34 D CA -0.380 53.557 54.000 -0.105 0.000 1.087 34 D CB 0.157 40.967 40.800 0.016 0.000 1.217 34 D HN 0.692 nan 8.370 nan 0.000 0.630 35 Y N -1.044 119.280 120.300 0.040 0.000 2.529 35 Y HA 0.217 4.767 4.550 -0.000 0.000 0.290 35 Y C 1.947 177.880 175.900 0.056 0.000 1.177 35 Y CA 0.158 58.288 58.100 0.049 0.000 1.305 35 Y CB 0.124 38.610 38.460 0.043 0.000 1.047 35 Y HN 0.085 nan 8.280 nan 0.000 0.522 36 R N -1.371 119.224 120.500 0.157 0.000 2.265 36 R HA 0.114 4.454 4.340 -0.000 0.000 0.194 36 R C 0.758 177.113 176.300 0.092 0.000 0.931 36 R CA 0.455 56.627 56.100 0.120 0.000 1.032 36 R CB 0.388 30.746 30.300 0.096 0.000 0.980 36 R HN 0.011 nan 8.270 nan 0.000 0.497 37 T N 0.710 115.302 114.554 0.064 0.000 2.940 37 T HA 0.569 4.919 4.350 -0.000 0.000 0.288 37 T C -0.826 173.893 174.700 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 -0.151 120.430 120.570 0.019 0.000 3.264 38 I HA 0.722 4.892 4.170 -0.000 0.000 0.315 38 I C -1.356 174.733 176.117 -0.047 0.000 1.154 38 I CA -1.405 59.886 61.300 -0.016 0.000 0.962 38 I CB 1.930 39.921 38.000 -0.015 0.000 1.265 38 I HN 0.510 nan 8.210 nan 0.000 0.463 39 R N 2.742 123.188 120.500 -0.091 0.000 2.388 39 R HA 0.514 4.854 4.340 -0.000 0.000 0.314 39 R C -0.746 175.457 176.300 -0.162 0.000 0.959 39 R CA -0.544 55.495 56.100 -0.101 0.000 0.851 39 R CB 1.571 31.822 30.300 -0.082 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 4.781 4.340 -0.000 0.000 0.288 40 R C -1.287 174.871 176.300 -0.238 0.000 0.980 40 R CA -0.736 55.234 56.100 -0.216 0.000 0.891 40 R CB 1.831 32.031 30.300 -0.166 0.000 1.188 40 R HN 0.378 nan 8.270 nan 0.000 0.450 41 K N 2.388 122.578 120.400 -0.352 0.000 2.535 41 K HA 0.282 4.602 4.320 -0.000 0.000 0.250 41 K C -1.641 174.538 176.600 -0.701 0.000 0.948 41 K CA -0.429 55.519 56.287 -0.565 0.000 0.796 41 K CB 1.468 33.475 32.500 -0.822 0.000 1.216 41 K HN 0.475 nan 8.250 nan 0.000 0.432 42 D N 4.794 124.897 120.400 -0.495 0.000 2.396 42 D HA 0.083 4.723 4.640 -0.000 0.000 0.225 42 D C 0.169 176.273 176.300 -0.327 0.000 1.121 42 D CA -0.106 53.709 54.000 -0.309 0.000 0.853 42 D CB 0.499 41.243 40.800 -0.092 0.000 1.043 42 D HN 0.631 nan 8.370 nan 0.000 0.500 43 W N 1.853 123.165 121.300 0.021 0.000 2.467 43 W HA -0.093 4.567 4.660 -0.000 0.000 0.275 43 W C 1.097 177.627 176.519 0.019 0.000 1.239 43 W CA -0.048 57.306 57.345 0.016 0.000 1.266 43 W CB 0.212 29.680 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 0.196 0.000 2.619 44 S HA 0.489 4.959 4.470 -0.000 0.000 0.280 44 S C -0.451 174.197 174.600 0.079 0.000 1.150 44 S CA -0.977 57.296 58.200 0.122 0.000 0.978 44 S CB 1.511 64.786 63.200 0.125 0.000 1.041 44 S HN -0.096 nan 8.310 nan 0.000 0.485 45 S N 4.115 119.842 115.700 0.044 0.000 2.563 45 S HA 0.230 4.700 4.470 -0.000 0.000 0.294 45 S C -2.251 172.354 174.600 0.008 0.000 1.279 45 S CA -0.187 58.024 58.200 0.020 0.000 1.069 45 S CB -0.416 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 0.247 nan 4.420 nan 0.000 0.276 46 P C -0.647 176.580 177.300 -0.122 0.000 1.230 46 P CA -0.361 62.675 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 3.620 124.781 121.223 -0.104 0.000 2.397 47 L HA 0.276 4.616 4.340 -0.000 0.000 0.271 47 L C 0.756 177.561 176.870 -0.108 0.000 1.148 47 L CA -0.078 54.714 54.840 -0.080 0.000 0.825 47 L CB 0.241 42.273 42.059 -0.045 0.000 1.117 47 L HN 0.314 nan 8.230 nan 0.000 0.456 48 N N 1.386 120.037 118.700 -0.082 0.000 2.479 48 N HA 0.289 5.029 4.740 -0.000 0.000 0.261 48 N C -1.040 174.439 175.510 -0.052 0.000 0.979 48 N CA -0.360 52.642 53.050 -0.080 0.000 0.930 48 N CB 1.939 40.379 38.487 -0.078 0.000 1.172 48 N HN 0.479 nan 8.380 nan 0.000 0.499 49 T N 1.258 115.785 114.554 -0.046 0.000 2.963 49 T HA 0.565 4.915 4.350 -0.000 0.000 0.343 49 T C 0.850 175.534 174.700 -0.026 0.000 1.146 49 T CA -0.118 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 3.463 126.268 122.820 -0.025 0.000 5.308 50 A HA -0.213 4.107 4.320 -0.000 0.000 0.321 50 A C 0.688 178.258 177.584 -0.024 0.000 1.849 50 A CA 0.937 52.962 52.037 -0.021 0.000 0.713 50 A CB -1.485 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 0.305 4.645 4.340 -0.000 0.000 0.234 51 L C -0.029 176.832 176.870 -0.015 0.000 1.350 51 L CA -0.093 54.736 54.840 -0.017 0.000 1.202 51 L CB -0.739 41.314 42.059 -0.010 0.000 1.583 51 L HN 0.471 nan 8.230 nan 0.000 0.456 52 N N -0.157 118.529 118.700 -0.024 0.000 2.331 52 N HA 0.356 5.096 4.740 -0.000 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 3.528 42.008 38.487 -0.012 0.000 1.619 52 N HN -0.205 nan 8.380 nan 0.000 0.476 53 V N 1.810 121.684 119.914 -0.068 0.000 2.409 53 V HA 0.283 4.403 4.120 -0.000 0.000 0.290 53 V C -0.725 175.255 176.094 -0.191 0.000 1.017 53 V CA -0.433 61.766 62.300 -0.169 0.000 0.841 53 V CB 1.387 33.065 31.823 -0.241 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.426 54 Q N 5.550 125.244 119.800 -0.176 0.000 2.331 54 Q HA 0.363 4.703 4.340 -0.000 0.000 0.257 54 Q C -1.605 174.313 176.000 -0.136 0.000 0.957 54 Q CA -0.634 55.120 55.803 -0.081 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 3.229 123.568 120.300 0.064 0.000 2.600 55 Y HA 0.004 4.554 4.550 -0.000 0.000 0.351 55 Y C 1.819 177.757 175.900 0.064 0.000 1.042 55 Y CA 0.058 58.201 58.100 0.072 0.000 1.333 55 Y CB 0.680 39.200 38.460 0.100 0.000 1.172 55 Y HN 0.745 nan 8.280 nan 0.000 0.517 56 T N -1.060 113.582 114.554 0.147 0.000 2.607 56 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 56 T C 0.661 175.447 174.700 0.144 0.000 1.049 56 T CA 1.683 63.853 62.100 0.116 0.000 1.162 56 T CB -0.134 68.782 68.868 0.080 0.000 0.863 56 T HN 0.431 nan 8.240 nan 0.000 0.424 57 N N 0.863 119.674 118.700 0.184 0.000 2.793 57 N HA 0.278 5.018 4.740 -0.000 0.000 0.251 57 N C -2.104 173.574 175.510 0.281 0.000 1.308 57 N CA -0.319 52.871 53.050 0.233 0.000 0.781 57 N CB 1.402 40.036 38.487 0.244 0.000 1.439 57 N HN 0.277 nan 8.380 nan 0.000 0.562 58 T N 1.125 115.792 114.554 0.189 0.000 2.881 58 T HA 0.441 4.791 4.350 -0.000 0.000 0.291 58 T C -0.592 174.075 174.700 -0.056 0.000 0.990 58 T CA -0.439 61.682 62.100 0.036 0.000 0.976 58 T CB 1.035 69.917 68.868 0.024 0.000 0.970 58 T HN 0.222 nan 8.240 nan 0.000 0.438 59 S N 3.210 118.879 115.700 -0.052 0.000 2.480 59 S HA 0.661 5.131 4.470 -0.000 0.000 0.286 59 S C -0.175 174.174 174.600 -0.418 0.000 1.180 59 S CA -0.669 57.432 58.200 -0.164 0.000 1.075 59 S CB 0.337 63.732 63.200 0.324 0.000 0.996 59 S HN 0.539 nan 8.310 nan 0.000 0.487 60 I N 2.987 123.062 120.570 -0.825 0.000 2.582 60 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 60 I C -0.980 174.563 176.117 -0.956 0.000 1.066 60 I CA -0.598 60.144 61.300 -0.930 0.000 1.053 60 I CB 1.878 39.179 38.000 -1.165 0.000 1.241 60 I HN 0.480 nan 8.210 nan 0.000 0.421 61 I N 5.501 125.803 120.570 -0.448 0.000 2.388 61 I HA 0.514 4.684 4.170 -0.000 0.000 0.281 61 I C 0.043 176.086 176.117 -0.123 0.000 1.046 61 I CA -0.301 60.874 61.300 -0.208 0.000 1.187 61 I CB 1.228 39.190 38.000 -0.062 0.000 1.351 61 I HN 0.581 nan 8.210 nan 0.000 0.472 62 A N 4.287 127.100 122.820 -0.012 0.000 2.273 62 A HA 0.673 4.993 4.320 -0.000 0.000 0.315 62 A C 0.955 178.628 177.584 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 1.418 110.261 108.800 0.073 0.000 2.249 63 G HA2 0.140 4.100 3.960 -0.000 0.000 0.273 63 G HA3 0.140 4.100 3.960 -0.000 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 -1.765 107.045 108.800 0.015 0.000 2.184 64 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.264 64 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.264 64 G C 0.431 175.444 174.900 0.189 0.000 0.975 64 G CA 0.818 45.978 45.100 0.100 0.000 0.642 64 G HN 1.074 nan 8.290 nan 0.000 0.536 65 R N -0.264 120.341 120.500 0.176 0.000 2.229 65 R HA 0.467 4.807 4.340 -0.000 0.000 0.332 65 R C -0.556 175.882 176.300 0.231 0.000 0.989 65 R CA -0.966 55.269 56.100 0.226 0.000 0.842 65 R CB 0.884 31.322 30.300 0.230 0.000 1.119 65 R HN 0.305 nan 8.270 nan 0.000 0.456 66 Y N 4.606 124.938 120.300 0.053 0.000 2.304 66 Y HA 0.427 4.977 4.550 -0.000 0.000 0.328 66 Y C -0.720 175.231 175.900 0.084 0.000 1.123 66 Y CA -0.666 57.392 58.100 -0.070 0.000 1.218 66 Y CB 0.607 38.986 38.460 -0.135 0.000 1.207 66 Y HN 0.543 nan 8.280 nan 0.000 0.495 67 F N 1.886 121.400 119.950 -0.726 0.000 2.665 67 F HA 0.571 5.098 4.527 -0.000 0.000 0.308 67 F C -1.642 173.768 175.800 -0.650 0.000 1.112 67 F CA -1.254 56.417 58.000 -0.548 0.000 0.972 67 F CB 1.185 40.027 39.000 -0.263 0.000 1.295 67 F HN 0.385 nan 8.300 nan 0.000 0.440 68 E N 3.056 123.118 120.200 -0.229 0.000 2.179 68 E HA 0.565 4.915 4.350 -0.000 0.000 0.275 68 E C -1.287 175.322 176.600 0.015 0.000 0.945 68 E CA -0.962 55.353 56.400 -0.143 0.000 0.792 68 E CB 2.579 32.246 29.700 -0.055 0.000 1.125 68 E HN 0.630 nan 8.360 nan 0.000 0.397 69 L N 4.550 125.786 121.223 0.021 0.000 2.264 69 L HA 0.357 4.697 4.340 -0.000 0.000 0.287 69 L C -0.704 176.228 176.870 0.103 0.000 1.039 69 L CA -0.413 54.468 54.840 0.068 0.000 0.829 69 L CB 0.265 42.346 42.059 0.037 0.000 1.211 69 L HN 0.366 nan 8.230 nan 0.000 0.427 70 L N 4.532 125.809 121.223 0.090 0.000 2.313 70 L HA 0.354 4.694 4.340 -0.000 0.000 0.273 70 L C -0.009 176.913 176.870 0.087 0.000 1.028 70 L CA -0.465 54.427 54.840 0.088 0.000 0.871 70 L CB 0.579 42.675 42.059 0.062 0.000 1.242 70 L HN 0.629 nan 8.230 nan 0.000 0.434 71 N N 1.063 119.826 118.700 0.104 0.000 2.740 71 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 71 N C -0.308 175.261 175.510 0.098 0.000 1.062 71 N CA 0.557 53.662 53.050 0.091 0.000 0.704 71 N CB -0.806 37.718 38.487 0.061 0.000 0.968 71 N HN 0.572 nan 8.380 nan 0.000 0.547 72 E N 0.560 120.847 120.200 0.144 0.000 2.089 72 E HA 0.290 4.640 4.350 -0.000 0.000 0.284 72 E C -0.674 176.040 176.600 0.190 0.000 1.023 72 E CA -0.342 56.149 56.400 0.152 0.000 0.819 72 E CB 0.613 30.406 29.700 0.156 0.000 1.076 72 E HN 0.194 nan 8.360 nan 0.000 0.396 73 T N 3.377 118.005 114.554 0.123 0.000 2.856 73 T HA 0.415 4.765 4.350 -0.000 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 1.055 69.953 68.868 0.049 0.000 0.936 73 T HN 0.221 nan 8.240 nan 0.000 0.503 74 V N 2.539 122.525 119.914 0.120 0.000 2.409 74 V HA 0.620 4.740 4.120 -0.000 0.000 0.291 74 V C 0.482 176.615 176.094 0.065 0.000 1.020 74 V CA -1.237 61.138 62.300 0.125 0.000 0.848 74 V CB 1.248 33.198 31.823 0.212 0.000 0.990 74 V HN 1.134 nan 8.190 nan 0.000 0.430 75 A N 6.349 129.202 122.820 0.054 0.000 2.440 75 A HA 0.687 5.007 4.320 -0.000 0.000 0.251 75 A C -0.438 177.163 177.584 0.030 0.000 1.089 75 A CA 0.035 52.092 52.037 0.034 0.000 0.779 75 A CB 0.059 19.078 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 -0.000 0.000 0.269 76 L C 0.449 177.324 176.870 0.008 0.000 1.010 76 L CA -0.732 54.113 54.840 0.008 0.000 0.818 76 L CB 1.799 43.852 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 0.389 4.709 4.320 -0.000 0.000 0.279 77 K C 0.051 176.652 176.600 0.002 0.000 1.027 77 K CA -0.445 55.848 56.287 0.011 0.000 0.932 77 K CB 1.254 33.766 32.500 0.021 0.000 1.032 77 K HN 0.780 nan 8.250 nan 0.000 0.466 78 G N 2.893 111.694 108.800 0.002 0.000 2.343 78 G HA2 0.037 3.997 3.960 -0.000 0.000 0.254 78 G HA3 0.037 3.997 3.960 -0.000 0.000 0.254 78 G C -0.262 174.638 174.900 -0.001 0.000 1.277 78 G CA 0.076 45.175 45.100 -0.002 0.000 0.909 78 G HN 1.033 nan 8.290 nan 0.000 0.502 79 D N -0.593 119.804 120.400 -0.006 0.000 2.697 79 D HA -0.173 4.467 4.640 -0.000 0.000 0.238 79 D C 0.162 176.460 176.300 -0.003 0.000 1.152 79 D CA 1.549 55.545 54.000 -0.006 0.000 0.666 79 D CB -0.915 39.883 40.800 -0.004 0.000 1.037 79 D HN 0.574 nan 8.370 nan 0.000 0.423 80 S N -0.824 114.872 115.700 -0.007 0.000 2.596 80 S HA 0.611 5.080 4.470 -0.000 0.000 0.270 80 S C -0.987 173.601 174.600 -0.020 0.000 1.155 80 S CA -0.694 57.506 58.200 0.000 0.000 0.827 80 S CB 1.781 64.991 63.200 0.017 0.000 1.130 80 S HN 0.163 nan 8.310 nan 0.000 0.467 81 V N 4.787 124.690 119.914 -0.018 0.000 2.299 81 V HA 0.362 4.482 4.120 -0.000 0.000 0.255 81 V C 0.227 176.253 176.094 -0.114 0.000 1.100 81 V CA -0.767 61.478 62.300 -0.093 0.000 0.938 81 V CB -0.093 31.674 31.823 -0.093 0.000 1.139 81 V HN 0.700 nan 8.190 nan 0.000 0.490 82 N N 3.293 121.913 118.700 -0.133 0.000 2.525 82 N HA 0.304 5.044 4.740 -0.000 0.000 0.271 82 N C -1.030 174.340 175.510 -0.233 0.000 1.194 82 N CA -0.020 52.988 53.050 -0.069 0.000 0.964 82 N CB 1.321 39.785 38.487 -0.039 0.000 1.126 82 N HN 0.510 nan 8.380 nan 0.000 0.452 83 Y N 1.558 121.841 120.300 -0.028 0.000 2.338 83 Y HA 0.328 4.878 4.550 -0.000 0.000 0.328 83 Y C 0.170 175.956 175.900 -0.189 0.000 0.965 83 Y CA -0.915 57.114 58.100 -0.120 0.000 1.208 83 Y CB 0.971 39.419 38.460 -0.020 0.000 1.132 83 Y HN 0.240 nan 8.280 nan 0.000 0.469 84 I N 4.351 124.758 120.570 -0.270 0.000 2.379 84 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 84 I C -0.096 175.696 176.117 -0.541 0.000 1.063 84 I CA -0.346 60.739 61.300 -0.359 0.000 1.351 84 I CB -0.446 37.265 38.000 -0.482 0.000 1.410 84 I HN 0.615 nan 8.210 nan 0.000 0.505 85 H N 3.661 122.718 119.070 -0.023 0.000 2.529 85 H HA 0.678 5.234 4.556 -0.000 0.000 0.348 85 H C -0.019 175.489 175.328 0.300 0.000 1.152 85 H CA -0.605 55.528 56.048 0.141 0.000 1.202 85 H CB 1.812 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 2.952 126.062 122.820 0.482 0.000 2.249 86 A HA 0.323 4.643 4.320 -0.000 0.000 0.314 86 A C -0.599 177.084 177.584 0.165 0.000 1.290 86 A CA -0.894 51.322 52.037 0.300 0.000 0.893 86 A CB -0.040 19.143 19.000 0.305 0.000 1.165 86 A HN 0.729 nan 8.150 nan 0.000 0.530 87 N N 2.828 121.563 118.700 0.058 0.000 2.469 87 N HA 0.394 5.134 4.740 -0.000 0.000 0.253 87 N C -1.072 174.408 175.510 -0.051 0.000 0.970 87 N CA -0.022 53.039 53.050 0.019 0.000 0.940 87 N CB 1.549 40.046 38.487 0.017 0.000 1.128 87 N HN 0.557 nan 8.380 nan 0.000 0.503 88 I N 1.154 121.708 120.570 -0.025 0.000 2.330 88 I HA 0.147 4.317 4.170 -0.000 0.000 0.286 88 I C -0.218 175.887 176.117 -0.021 0.000 1.025 88 I CA -0.564 60.710 61.300 -0.043 0.000 1.197 88 I CB 0.973 38.969 38.000 -0.007 0.000 1.358 88 I HN 0.230 nan 8.210 nan 0.000 0.467 89 D N 6.508 126.889 120.400 -0.033 0.000 2.461 89 D HA 0.322 4.962 4.640 -0.000 0.000 0.240 89 D C 0.757 177.046 176.300 -0.018 0.000 1.094 89 D CA -0.390 53.598 54.000 -0.021 0.000 0.868 89 D CB 1.270 42.057 40.800 -0.023 0.000 1.062 89 D HN 0.401 nan 8.370 nan 0.000 0.530 90 L N 2.219 123.438 121.223 -0.007 0.000 2.353 90 L HA -0.091 4.249 4.340 -0.000 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 -0.631 41.434 42.059 0.010 0.000 0.922 90 L HN 0.508 nan 8.230 nan 0.000 0.445 91 T N -3.379 111.172 114.554 -0.005 0.000 2.867 91 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 91 T C 1.148 175.845 174.700 -0.005 0.000 1.057 91 T CA 0.515 62.613 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 0.204 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 -0.000 0.000 0.223 92 Q C 1.468 177.462 176.000 -0.010 0.000 1.298 92 Q CA 0.370 56.165 55.803 -0.012 0.000 0.965 92 Q CB 0.219 28.945 28.738 -0.020 0.000 1.510 92 Q HN 0.769 nan 8.270 nan 0.000 0.567 93 T N -2.026 112.525 114.554 -0.004 0.000 2.833 93 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 93 T C 1.666 176.366 174.700 -0.000 0.000 1.054 93 T CA 1.185 63.285 62.100 0.001 0.000 1.135 93 T CB 0.134 69.005 68.868 0.005 0.000 0.869 93 T HN 0.422 nan 8.240 nan 0.000 0.466 94 A N 2.278 125.096 122.820 -0.003 0.000 1.874 94 A HA 0.163 4.482 4.320 -0.000 0.000 0.214 94 A C 1.410 178.988 177.584 -0.011 0.000 1.189 94 A CA 0.520 52.555 52.037 -0.004 0.000 0.615 94 A CB -0.036 18.963 19.000 -0.003 0.000 0.830 94 A HN 0.568 nan 8.150 nan 0.000 0.443 95 N N -0.105 118.583 118.700 -0.020 0.000 2.762 95 N HA 0.195 4.935 4.740 -0.000 0.000 0.252 95 N C -2.438 173.041 175.510 -0.053 0.000 1.269 95 N CA -0.961 52.067 53.050 -0.036 0.000 0.799 95 N CB 1.683 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 0.560 177.784 177.300 -0.127 0.000 1.151 96 P CA 0.711 63.768 63.100 -0.072 0.000 0.828 96 P CB 0.627 32.296 31.700 -0.052 0.000 0.788 97 V N 1.594 121.382 119.914 -0.211 0.000 2.432 97 V HA 0.352 4.472 4.120 -0.000 0.000 0.275 97 V C 0.530 176.482 176.094 -0.238 0.000 1.043 97 V CA -0.216 61.871 62.300 -0.354 0.000 0.925 97 V CB 0.967 32.308 31.823 -0.803 0.000 0.985 97 V HN 0.250 nan 8.190 nan 0.000 0.466 98 S N 5.303 120.898 115.700 -0.173 0.000 2.549 98 S HA 0.833 5.303 4.470 -0.000 0.000 0.280 98 S C -1.108 173.477 174.600 -0.025 0.000 1.109 98 S CA -0.898 57.254 58.200 -0.079 0.000 0.905 98 S CB 1.711 64.887 63.200 -0.041 0.000 1.081 98 S HN 0.426 nan 8.310 nan 0.000 0.477 99 L N 2.160 123.402 121.223 0.032 0.000 2.334 99 L HA 0.842 5.182 4.340 -0.000 0.000 0.272 99 L C -0.176 176.761 176.870 0.112 0.000 1.020 99 L CA -0.579 54.328 54.840 0.113 0.000 0.812 99 L CB 2.142 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 0.673 116.462 115.700 0.147 0.000 2.543 100 S HA 0.765 5.235 4.470 -0.000 0.000 0.271 100 S C -0.921 173.775 174.600 0.159 0.000 1.148 100 S CA -0.817 57.459 58.200 0.126 0.000 0.914 100 S CB 1.858 65.115 63.200 0.094 0.000 1.096 100 S HN 0.722 nan 8.310 nan 0.000 0.471 101 A N 2.425 125.319 122.820 0.122 0.000 2.253 101 A HA 0.691 5.011 4.320 -0.000 0.000 0.316 101 A C -0.019 177.650 177.584 0.141 0.000 1.327 101 A CA -0.528 51.582 52.037 0.121 0.000 0.917 101 A CB 0.063 19.107 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 0.380 4.730 4.350 -0.000 0.000 0.265 102 E C 1.111 177.851 176.600 0.232 0.000 0.940 102 E CA -0.072 56.440 56.400 0.186 0.000 0.819 102 E CB 1.377 31.147 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 -0.000 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 0.031 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 0.787 123.603 122.820 -0.006 0.000 2.435 104 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 104 A C -0.453 176.798 177.584 -0.554 0.000 1.147 104 A CA -0.892 50.932 52.037 -0.355 0.000 0.775 104 A CB 0.898 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 1.729 119.906 118.700 -0.871 0.000 2.400 105 N HA 0.018 4.758 4.740 -0.000 0.000 0.267 105 N C -0.834 174.631 175.510 -0.075 0.000 1.208 105 N CA 0.120 52.945 53.050 -0.375 0.000 0.951 105 N CB -0.055 38.225 38.487 -0.345 0.000 1.227 105 N HN 0.492 nan 8.380 nan 0.000 0.488 106 N N 1.864 120.573 118.700 0.015 0.000 2.671 106 N HA 0.039 4.779 4.740 -0.000 0.000 0.303 106 N C -0.721 174.749 175.510 -0.067 0.000 1.351 106 N CA -0.106 52.856 53.050 -0.147 0.000 0.991 106 N CB 0.356 38.658 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 4.491 4.470 -0.000 0.000 0.282 107 S C 1.467 176.102 174.600 0.059 0.000 1.186 107 S CA -0.595 57.681 58.200 0.126 0.000 1.060 107 S CB 0.389 63.675 63.200 0.144 0.000 0.966 107 S HN 0.531 nan 8.310 nan 0.000 0.501 108 N N 2.987 121.713 118.700 0.044 0.000 2.368 108 N HA 0.085 4.825 4.740 -0.000 0.000 0.176 108 N C 1.121 176.649 175.510 0.031 0.000 1.021 108 N CA 0.737 53.798 53.050 0.018 0.000 0.888 108 N CB -0.640 37.842 38.487 -0.008 0.000 0.995 108 N HN 0.729 nan 8.380 nan 0.000 0.437 109 G N -0.254 108.586 108.800 0.068 0.000 2.246 109 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.273 109 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.273 109 G C -0.379 174.507 174.900 -0.022 0.000 1.055 109 G CA 0.284 45.444 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 -0.000 0.000 0.286 110 V C 0.874 176.644 176.094 -0.540 0.000 1.034 110 V CA -0.188 61.986 62.300 -0.210 0.000 1.045 110 V CB 1.488 33.242 31.823 -0.116 0.000 0.974 110 V HN 0.428 nan 8.190 nan 0.000 0.480 111 D N 4.814 124.822 120.400 -0.653 0.000 2.367 111 D HA 0.094 4.734 4.640 -0.000 0.000 0.255 111 D C 1.042 177.074 176.300 -0.448 0.000 1.300 111 D CA -0.073 53.346 54.000 -0.969 0.000 0.959 111 D CB 0.720 41.229 40.800 -0.485 0.000 1.064 111 D HN 0.587 nan 8.370 nan 0.000 0.509 112 I N 1.002 121.371 120.570 -0.335 0.000 2.703 112 I HA -0.008 4.162 4.170 -0.000 0.000 0.259 112 I C 1.467 177.599 176.117 0.026 0.000 1.151 112 I CA 0.013 61.275 61.300 -0.063 0.000 1.470 112 I CB -0.095 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 1.923 120.693 118.700 0.116 0.000 2.309 113 N HA -0.087 4.653 4.740 -0.000 0.000 0.182 113 N C 1.197 176.745 175.510 0.064 0.000 1.018 113 N CA 1.164 54.284 53.050 0.117 0.000 0.876 113 N CB -0.259 38.336 38.487 0.180 0.000 0.972 113 N HN 0.599 nan 8.380 nan 0.000 0.434 114 N N -0.207 118.519 118.700 0.043 0.000 2.591 114 N HA 0.053 4.793 4.740 -0.000 0.000 0.200 114 N C 1.102 176.613 175.510 0.001 0.000 1.040 114 N CA 0.427 53.492 53.050 0.026 0.000 0.911 114 N CB 0.404 38.911 38.487 0.033 0.000 1.259 114 N HN 0.057 nan 8.380 nan 0.000 0.438 115 G N 0.495 109.276 108.800 -0.031 0.000 2.820 115 G HA2 0.457 4.417 3.960 -0.000 0.000 0.291 115 G HA3 0.457 4.417 3.960 -0.000 0.000 0.291 115 G C -0.267 174.609 174.900 -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 -1.808 113.871 115.700 -0.035 0.000 2.669 116 S HA 0.844 5.314 4.470 -0.000 0.000 0.270 116 S C 0.440 175.013 174.600 -0.044 0.000 1.225 116 S CA 0.316 58.498 58.200 -0.031 0.000 0.991 116 S CB 1.230 64.417 63.200 -0.020 0.000 0.987 116 S HN 2.470 nan 8.310 nan 0.000 0.552 117 G N -1.074 107.704 108.800 -0.036 0.000 2.371 117 G HA2 0.221 4.181 3.960 -0.000 0.000 0.663 117 G HA3 0.221 4.181 3.960 -0.000 0.000 0.663 117 G C -1.450 173.430 174.900 -0.032 0.000 1.311 117 G CA -0.494 44.583 45.100 -0.039 0.000 0.985 117 G HN 1.422 nan 8.290 nan 0.000 0.566 118 V N 0.519 120.416 119.914 -0.029 0.000 2.370 118 V HA 0.622 4.742 4.120 -0.000 0.000 0.283 118 V C 0.263 176.350 176.094 -0.011 0.000 1.023 118 V CA -0.697 61.592 62.300 -0.018 0.000 0.857 118 V CB 1.335 33.147 31.823 -0.018 0.000 0.985 118 V HN 0.983 nan 8.190 nan 0.000 0.443 119 L N 6.286 127.516 121.223 0.012 0.000 2.260 119 L HA 0.477 4.817 4.340 -0.000 0.000 0.289 119 L C -0.042 176.872 176.870 0.073 0.000 1.057 119 L CA 0.285 55.153 54.840 0.048 0.000 0.811 119 L CB 0.405 42.524 42.059 0.100 0.000 1.184 119 L HN 0.575 nan 8.230 nan 0.000 0.429 120 K N 4.595 125.041 120.400 0.078 0.000 2.274 120 K HA 0.711 5.031 4.320 -0.000 0.000 0.262 120 K C -1.590 175.129 176.600 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 3.592 123.692 119.914 0.311 0.000 2.697 121 V HA 0.174 4.294 4.120 -0.000 0.000 0.300 121 V C -1.104 175.180 176.094 0.316 0.000 1.115 121 V CA -0.830 61.654 62.300 0.308 0.000 0.912 121 V CB 1.455 33.413 31.823 0.225 0.000 1.024 121 V HN 1.045 nan 8.190 nan 0.000 0.431 122 C N 6.955 126.337 119.300 0.137 0.000 2.593 122 C HA 0.571 5.031 4.460 -0.000 0.000 0.409 122 C C 1.175 176.190 174.990 0.041 0.000 1.304 122 C CA 0.377 59.267 59.018 -0.213 0.000 2.007 122 C CB -0.381 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 -0.000 0.000 0.316 123 F C -0.038 175.739 175.800 -0.039 0.000 1.026 123 F CA -0.353 57.615 58.000 -0.053 0.000 1.188 123 F CB -0.018 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 0.917 121.004 120.400 -0.522 0.000 2.964 124 D HA 0.515 5.155 4.640 -0.000 0.000 0.234 124 D C -1.222 174.889 176.300 -0.315 0.000 1.223 124 D CA -0.232 53.583 54.000 -0.308 0.000 0.889 124 D CB 2.452 43.120 40.800 -0.221 0.000 1.609 124 D HN 0.145 nan 8.370 nan 0.000 0.523 125 I N 2.492 122.920 120.570 -0.237 0.000 2.330 125 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 125 I C -0.491 175.468 176.117 -0.263 0.000 1.001 125 I CA -0.966 60.125 61.300 -0.348 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 5.042 124.799 119.914 -0.261 0.000 2.334 126 V HA 0.301 4.421 4.120 -0.000 0.000 0.281 126 V C 0.187 176.181 176.094 -0.167 0.000 1.016 126 V CA -0.449 61.747 62.300 -0.172 0.000 0.832 126 V CB 1.394 33.142 31.823 -0.125 0.000 0.999 126 V HN 0.730 nan 8.190 nan 0.000 0.439 127 T N 4.220 118.693 114.554 -0.135 0.000 2.743 127 T HA 0.514 4.864 4.350 -0.000 0.000 0.293 127 T C 0.377 175.033 174.700 -0.073 0.000 0.945 127 T CA -0.304 61.733 62.100 -0.105 0.000 1.030 127 T CB 0.839 69.652 68.868 -0.093 0.000 0.912 127 T HN 0.882 nan 8.240 nan 0.000 0.483 128 T N -0.018 114.502 114.554 -0.058 0.000 2.930 128 T HA 0.794 5.144 4.350 -0.000 0.000 0.290 128 T C 0.256 174.938 174.700 -0.030 0.000 1.052 128 T CA -0.912 61.163 62.100 -0.042 0.000 1.017 128 T CB 1.741 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 0.029 115.714 115.700 -0.024 0.000 2.753 129 S HA 0.689 5.159 4.470 -0.000 0.000 0.302 129 S C 1.644 176.236 174.600 -0.014 0.000 1.104 129 S CA -0.326 57.864 58.200 -0.018 0.000 0.968 129 S CB 0.568 63.757 63.200 -0.017 0.000 1.278 129 S HN 1.098 nan 8.310 nan 0.000 0.549 130 G N 0.242 109.036 108.800 -0.010 0.000 2.422 130 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.218 130 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.218 130 G C 1.342 176.237 174.900 -0.009 0.000 1.140 130 G CA 1.399 46.494 45.100 -0.008 0.000 0.775 130 G HN 0.911 nan 8.290 nan 0.000 0.545 131 T N -2.098 112.450 114.554 -0.011 0.000 2.818 131 T HA 0.473 4.823 4.350 -0.000 0.000 0.246 131 T C 1.254 175.945 174.700 -0.015 0.000 1.036 131 T CA 1.067 63.161 62.100 -0.011 0.000 1.160 131 T CB 0.079 68.940 68.868 -0.011 0.000 0.869 131 T HN 0.494 nan 8.240 nan 0.000 0.419 132 G N 0.442 109.231 108.800 -0.019 0.000 2.911 132 G HA2 0.535 4.495 3.960 -0.000 0.000 0.299 132 G HA3 0.535 4.495 3.960 -0.000 0.000 0.299 132 G C -1.359 173.523 174.900 -0.030 0.000 1.283 132 G CA -0.582 44.504 45.100 -0.024 0.000 0.805 132 G HN 0.349 nan 8.290 nan 0.000 0.548 133 V N 1.371 121.263 119.914 -0.038 0.000 2.521 133 V HA 0.251 4.371 4.120 -0.000 0.000 0.286 133 V C 1.696 177.765 176.094 -0.043 0.000 1.034 133 V CA 0.920 63.192 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 0.626 115.153 114.554 -0.044 0.000 3.004 134 T HA 0.152 4.502 4.350 -0.000 0.000 0.243 134 T C 0.652 175.327 174.700 -0.042 0.000 1.020 134 T CA 0.565 62.642 62.100 -0.039 0.000 1.145 134 T CB 0.247 69.095 68.868 -0.035 0.000 0.876 134 T HN 0.817 nan 8.240 nan 0.000 0.449 135 S N -0.419 115.249 115.700 -0.052 0.000 2.550 135 S HA 0.609 5.078 4.470 -0.000 0.000 0.270 135 S C -1.095 173.463 174.600 -0.070 0.000 1.145 135 S CA -0.751 57.416 58.200 -0.055 0.000 0.852 135 S CB 1.945 65.115 63.200 -0.048 0.000 1.119 135 S HN 0.325 nan 8.310 nan 0.000 0.465 136 T N 0.925 115.439 114.554 -0.066 0.000 2.848 136 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 136 T C -1.525 173.137 174.700 -0.063 0.000 0.995 136 T CA -0.539 61.516 62.100 -0.075 0.000 0.970 136 T CB 1.142 69.968 68.868 -0.071 0.000 0.976 136 T HN 0.794 nan 8.240 nan 0.000 0.441 137 K N 5.546 125.901 120.400 -0.076 0.000 2.463 137 K HA 0.580 4.900 4.320 -0.000 0.000 0.255 137 K C -2.818 173.750 176.600 -0.052 0.000 0.942 137 K CA -2.240 54.012 56.287 -0.059 0.000 0.814 137 K CB 1.814 34.276 32.500 -0.064 0.000 1.122 137 K HN 0.333 nan 8.250 nan 0.000 0.425 138 P HA 0.189 nan 4.420 nan 0.000 0.282 138 P C -0.188 177.115 177.300 0.005 0.000 1.249 138 P CA -0.621 62.480 63.100 0.001 0.000 0.806 138 P CB 0.696 32.411 31.700 0.025 0.000 0.984 139 I N 2.657 123.239 120.570 0.020 0.000 2.618 139 I HA -0.017 4.153 4.170 -0.000 0.000 0.284 139 I C 0.995 177.131 176.117 0.032 0.000 1.146 139 I CA -0.164 61.156 61.300 0.033 0.000 1.425 139 I CB 0.599 38.629 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 0.031 4.151 4.120 -0.000 0.000 0.300 140 V C 0.348 176.451 176.094 0.015 0.000 1.034 140 V CA -0.609 61.700 62.300 0.015 0.000 1.115 140 V CB -0.164 31.666 31.823 0.012 0.000 0.934 140 V HN 0.740 nan 8.190 nan 0.000 0.485 141 Q N 3.276 123.078 119.800 0.002 0.000 2.423 141 Q HA 0.304 4.644 4.340 -0.000 0.000 0.235 141 Q C 0.071 176.068 176.000 -0.005 0.000 1.100 141 Q CA -0.154 55.646 55.803 -0.005 0.000 0.908 141 Q CB 0.661 29.386 28.738 -0.022 0.000 1.312 141 Q HN 0.908 nan 8.270 nan 0.000 0.497 142 T N 1.492 116.047 114.554 0.001 0.000 2.814 142 T HA 0.162 4.512 4.350 -0.000 0.000 0.297 142 T C 0.236 174.933 174.700 -0.006 0.000 0.956 142 T CA -0.194 61.907 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 3.018 118.714 115.700 -0.007 0.000 2.406 143 S HA 0.259 4.729 4.470 -0.000 0.000 0.224 143 S C 0.279 174.875 174.600 -0.007 0.000 1.426 143 S CA -0.818 57.376 58.200 -0.010 0.000 1.179 143 S CB 0.467 63.660 63.200 -0.012 0.000 1.042 143 S HN 0.714 nan 8.310 nan 0.000 0.479 144 T N 4.372 118.923 114.554 -0.006 0.000 2.769 144 T HA 0.404 4.754 4.350 -0.000 0.000 0.293 144 T C -0.053 174.644 174.700 -0.004 0.000 0.931 144 T CA 0.063 62.161 62.100 -0.002 0.000 1.139 144 T CB -0.131 68.737 68.868 0.001 0.000 0.881 144 T HN 0.350 nan 8.240 nan 0.000 0.532 145 L N 2.329 123.551 121.223 -0.003 0.000 2.371 145 L HA 0.463 4.803 4.340 -0.000 0.000 0.262 145 L C 1.121 177.990 176.870 -0.002 0.000 1.006 145 L CA -0.899 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 -0.332 120.067 120.400 -0.001 0.000 2.202 146 D HA 0.024 4.663 4.640 -0.000 0.000 0.214 146 D C 0.124 176.423 176.300 -0.003 0.000 0.967 146 D CA 0.911 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 -0.846 114.852 115.700 -0.004 0.000 2.533 147 S HA 0.589 5.059 4.470 -0.000 0.000 0.271 147 S C -1.375 173.221 174.600 -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 0.066 nan 8.310 nan 0.000 0.468 148 I N 2.828 123.393 120.570 -0.009 0.000 2.436 148 I HA 0.415 4.585 4.170 -0.000 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 5.993 121.687 115.700 -0.011 0.000 2.420 149 S HA 0.657 5.127 4.470 -0.000 0.000 0.313 149 S C -0.929 173.664 174.600 -0.012 0.000 1.079 149 S CA -0.437 57.756 58.200 -0.012 0.000 1.104 149 S CB 0.854 64.048 63.200 -0.010 0.000 0.969 149 S HN 0.437 nan 8.310 nan 0.000 0.471 150 V N 5.788 125.694 119.914 -0.013 0.000 2.925 150 V HA 0.500 4.620 4.120 -0.000 0.000 0.311 150 V C 0.124 176.210 176.094 -0.014 0.000 1.104 150 V CA -0.714 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 0.971 nan 8.190 nan 0.000 0.427 151 N N 2.220 120.913 118.700 -0.012 0.000 2.176 151 N HA 0.084 4.824 4.740 -0.000 0.000 0.187 151 N C -0.277 175.225 175.510 -0.013 0.000 1.043 151 N CA 0.978 54.020 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 0.698 nan 8.380 nan 0.000 0.436 152 D N -0.206 120.187 120.400 -0.012 0.000 2.527 152 D HA 0.394 5.034 4.640 -0.000 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 0.361 119.954 119.600 -0.011 0.000 2.484 153 M HA 0.346 4.826 4.480 -0.000 0.000 0.289 153 M C -1.609 174.686 176.300 -0.009 0.000 1.206 153 M CA -0.337 54.957 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 2.637 117.186 114.554 -0.009 0.000 2.881 154 T HA 0.561 4.911 4.350 -0.000 0.000 0.291 154 T C -1.126 173.570 174.700 -0.008 0.000 0.990 154 T CA -0.548 61.547 62.100 -0.008 0.000 0.976 154 T CB 1.542 70.406 68.868 -0.007 0.000 0.970 154 T HN 0.392 nan 8.240 nan 0.000 0.438 155 V N 3.313 123.223 119.914 -0.007 0.000 2.384 155 V HA 0.361 4.481 4.120 -0.000 0.000 0.287 155 V C 1.221 177.312 176.094 -0.005 0.000 1.020 155 V CA -0.493 61.803 62.300 -0.006 0.000 0.850 155 V CB 1.594 33.414 31.823 -0.006 0.000 0.987 155 V HN 1.077 nan 8.190 nan 0.000 0.436 156 S N 2.886 118.582 115.700 -0.006 0.000 2.470 156 S HA 0.125 4.595 4.470 -0.000 0.000 0.222 156 S C 1.349 175.947 174.600 -0.004 0.000 1.024 156 S CA 0.526 58.723 58.200 -0.006 0.000 0.931 156 S CB 0.363 63.558 63.200 -0.007 0.000 0.791 156 S HN 0.810 nan 8.310 nan 0.000 0.513 157 G N 0.819 109.617 108.800 -0.004 0.000 2.548 157 G HA2 0.616 4.576 3.960 -0.000 0.000 0.221 157 G HA3 0.616 4.576 3.960 -0.000 0.000 0.221 157 G C -0.166 174.733 174.900 -0.001 0.000 1.796 157 G CA 0.120 45.219 45.100 -0.002 0.000 0.889 157 G HN 0.501 nan 8.290 nan 0.000 0.599 158 S N -1.530 114.170 115.700 -0.001 0.000 2.587 158 S HA 0.501 4.971 4.470 -0.000 0.000 0.269 158 S C -1.551 173.048 174.600 -0.001 0.000 1.154 158 S CA -0.516 57.684 58.200 0.000 0.000 0.824 158 S CB 1.510 64.711 63.200 0.002 0.000 1.118 158 S HN 0.349 nan 8.310 nan 0.000 0.462 159 I N 1.686 122.256 120.570 -0.001 0.000 2.404 159 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 159 I C -0.865 175.252 176.117 -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 5.002 4.640 -0.000 0.000 0.220 160 D C -0.524 175.775 176.300 -0.002 0.000 1.103 160 D CA -0.388 53.613 54.000 0.001 0.000 0.886 160 D CB 0.850 41.653 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 -0.000 0.000 0.298 161 V C -2.269 173.820 176.094 -0.008 0.000 1.048 161 V CA -2.078 60.217 62.300 -0.009 0.000 0.964 161 V CB 0.996 32.812 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 -0.610 176.682 177.300 -0.013 0.000 1.209 162 P CA 0.060 63.155 63.100 -0.010 0.000 0.763 162 P CB 0.714 32.406 31.700 -0.014 0.000 0.816 163 V N 4.483 124.399 119.914 0.003 0.000 2.483 163 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 163 V C 0.174 176.292 176.094 0.039 0.000 1.035 163 V CA -0.414 61.895 62.300 0.015 0.000 0.896 163 V CB 1.404 33.243 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 0.513 4.853 4.340 -0.000 0.000 0.270 164 Q C -0.746 175.470 176.000 0.360 0.000 1.035 164 Q CA -0.515 55.393 55.803 0.175 0.000 0.781 164 Q CB 2.714 31.509 28.738 0.095 0.000 1.261 164 Q HN 0.962 nan 8.270 nan 0.000 0.444 165 T N -0.037 114.690 114.554 0.287 0.000 2.895 165 T HA 0.795 5.145 4.350 -0.000 0.000 0.283 165 T C -0.639 174.073 174.700 0.020 0.000 1.014 165 T CA -0.771 61.438 62.100 0.181 0.000 1.037 165 T CB 1.479 70.399 68.868 0.087 0.000 1.006 165 T HN 0.384 nan 8.240 nan 0.000 0.468 166 L N 1.529 122.633 121.223 -0.198 0.000 2.482 166 L HA 0.631 4.971 4.340 -0.000 0.000 0.263 166 L C -0.899 175.836 176.870 -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 -1.161 0.000 1.324 166 L HN 0.942 nan 8.230 nan 0.000 0.406 167 T N 3.524 117.991 114.554 -0.144 0.000 3.064 167 T HA 0.439 4.788 4.350 -0.000 0.000 0.367 167 T C -0.762 173.910 174.700 -0.047 0.000 1.202 167 T CA -0.309 61.751 62.100 -0.067 0.000 1.133 167 T CB 0.818 69.663 68.868 -0.038 0.000 1.074 167 T HN 0.232 nan 8.240 nan 0.000 0.519 168 V N 3.477 123.367 119.914 -0.039 0.000 2.406 168 V HA 0.252 4.372 4.120 -0.000 0.000 0.272 168 V C 0.421 176.540 176.094 0.042 0.000 1.043 168 V CA -0.722 61.579 62.300 0.001 0.000 0.915 168 V CB 1.175 33.000 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 0.242 4.592 4.350 -0.000 0.000 0.269 169 E C 1.140 177.792 176.600 0.086 0.000 1.129 169 E CA 0.004 56.444 56.400 0.066 0.000 0.904 169 E CB 1.236 30.966 29.700 0.050 0.000 1.077 169 E HN 0.770 nan 8.360 nan 0.000 0.407 170 A N 3.006 125.885 122.820 0.099 0.000 2.032 170 A HA 0.033 4.353 4.320 -0.000 0.000 0.221 170 A C 1.190 178.836 177.584 0.104 0.000 1.165 170 A CA 1.403 53.508 52.037 0.112 0.000 0.645 170 A CB -0.340 18.738 19.000 0.129 0.000 0.807 170 A HN 0.757 nan 8.150 nan 0.000 0.453 171 G N -2.553 106.292 108.800 0.075 0.000 2.541 171 G HA2 0.059 4.019 3.960 -0.000 0.000 0.686 171 G HA3 0.059 4.019 3.960 -0.000 0.000 0.686 171 G C 0.060 174.958 174.900 -0.004 0.000 1.286 171 G CA -0.041 45.086 45.100 0.044 0.000 0.894 171 G HN 0.761 nan 8.290 nan 0.000 0.575 172 N N -0.915 117.762 118.700 -0.038 0.000 2.857 172 N HA -0.254 4.486 4.740 -0.000 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 -0.494 108.276 108.800 -0.049 0.000 2.183 173 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.168 173 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.168 173 G C -0.420 174.486 174.900 0.011 0.000 1.008 173 G CA 0.124 45.209 45.100 -0.025 0.000 0.677 173 G HN 0.345 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 5.159 4.340 -0.000 0.000 0.282 174 L C 0.018 176.970 176.870 0.136 0.000 1.051 174 L CA -0.567 54.334 54.840 0.102 0.000 0.804 174 L CB 1.670 43.807 42.059 0.130 0.000 1.197 174 L HN 0.258 nan 8.230 nan 0.000 0.431 175 Q N 4.603 124.517 119.800 0.191 0.000 2.353 175 Q HA 0.613 4.953 4.340 -0.000 0.000 0.268 175 Q C -1.961 174.171 176.000 0.221 0.000 1.045 175 Q CA -0.719 55.196 55.803 0.186 0.000 0.811 175 Q CB 1.697 30.550 28.738 0.192 0.000 1.305 175 Q HN 0.724 nan 8.270 nan 0.000 0.447 176 L N 2.666 123.971 121.223 0.137 0.000 2.362 176 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 176 L C -0.496 176.415 176.870 0.068 0.000 0.998 176 L CA -0.777 54.099 54.840 0.059 0.000 0.820 176 L CB 2.045 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 4.081 123.941 119.800 0.100 0.000 2.425 177 Q HA 0.463 4.803 4.340 -0.000 0.000 0.254 177 Q C -1.431 174.600 176.000 0.052 0.000 1.032 177 Q CA -0.687 55.176 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 2.275 123.506 121.223 0.014 0.000 2.325 178 L HA 0.538 4.878 4.340 -0.000 0.000 0.279 178 L C 0.173 177.149 176.870 0.177 0.000 1.054 178 L CA -0.067 54.826 54.840 0.089 0.000 0.804 178 L CB 1.848 43.952 42.059 0.074 0.000 1.200 178 L HN 0.377 nan 8.230 nan 0.000 0.436 179 T N 2.257 116.939 114.554 0.214 0.000 3.008 179 T HA 0.261 4.611 4.350 -0.000 0.000 0.328 179 T C -0.502 174.276 174.700 0.129 0.000 1.020 179 T CA -0.725 61.488 62.100 0.189 0.000 1.043 179 T CB 0.775 69.703 68.868 0.099 0.000 1.010 179 T HN 0.393 nan 8.240 nan 0.000 0.466 180 K N 3.396 123.867 120.400 0.118 0.000 2.234 180 K HA 0.416 4.736 4.320 -0.000 0.000 0.277 180 K C -0.701 175.842 176.600 -0.095 0.000 1.038 180 K CA -0.622 55.589 56.287 -0.127 0.000 0.888 180 K CB 0.610 32.785 32.500 -0.543 0.000 1.091 180 K HN 0.411 nan 8.250 nan 0.000 0.467 181 K N 3.185 123.537 120.400 -0.081 0.000 2.345 181 K HA 0.146 4.466 4.320 -0.000 0.000 0.255 181 K C -0.382 176.184 176.600 -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 2.509 121.177 118.700 -0.053 0.000 2.741 182 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 182 N C -0.762 174.707 175.510 -0.069 0.000 1.115 182 N CA 0.938 53.958 53.050 -0.051 0.000 0.724 182 N CB -1.108 37.356 38.487 -0.038 0.000 1.090 182 N HN 0.945 nan 8.380 nan 0.000 0.558 183 N N -1.729 116.911 118.700 -0.100 0.000 2.693 183 N HA -0.277 4.463 4.740 -0.000 0.000 0.249 183 N C 0.037 175.484 175.510 -0.106 0.000 1.119 183 N CA 1.539 54.514 53.050 -0.125 0.000 0.717 183 N CB -0.629 37.801 38.487 -0.095 0.000 1.071 183 N HN 0.795 nan 8.380 nan 0.000 0.555 184 D N -0.694 119.652 120.400 -0.091 0.000 3.018 184 D HA 0.137 4.777 4.640 -0.000 0.000 0.198 184 D C -0.095 176.200 176.300 -0.008 0.000 1.474 184 D CA -0.219 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 2.515 123.753 121.223 0.024 0.000 2.319 185 L HA 0.510 4.850 4.340 -0.000 0.000 0.280 185 L C -1.162 175.597 176.870 -0.184 0.000 1.099 185 L CA -0.115 54.715 54.840 -0.017 0.000 0.828 185 L CB 1.156 43.260 42.059 0.074 0.000 1.150 185 L HN 0.008 nan 8.230 nan 0.000 0.442 186 V N 6.701 126.384 119.914 -0.386 0.000 2.588 186 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 186 V C -0.083 175.861 176.094 -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 -0.525 0.000 0.996 186 V HN 0.564 nan 8.190 nan 0.000 0.425 187 I N 4.530 125.056 120.570 -0.074 0.000 2.354 187 I HA 0.379 4.549 4.170 -0.000 0.000 0.286 187 I C -0.401 175.724 176.117 0.013 0.000 1.007 187 I CA -0.712 60.572 61.300 -0.027 0.000 1.167 187 I CB 1.819 39.805 38.000 -0.023 0.000 1.320 187 I HN 0.316 nan 8.210 nan 0.000 0.458 188 V N 7.326 127.240 119.914 0.001 0.000 2.461 188 V HA 0.337 4.457 4.120 -0.000 0.000 0.275 188 V C 0.353 176.310 176.094 -0.228 0.000 1.047 188 V CA -0.491 61.750 62.300 -0.099 0.000 0.955 188 V CB 0.968 32.697 31.823 -0.156 0.000 0.988 188 V HN 0.650 nan 8.190 nan 0.000 0.471 189 R N 4.137 124.533 120.500 -0.173 0.000 2.265 189 R HA 0.486 4.826 4.340 -0.000 0.000 0.328 189 R C -1.151 174.981 176.300 -0.280 0.000 0.969 189 R CA -0.400 55.600 56.100 -0.167 0.000 0.832 189 R CB 1.221 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 3.507 123.307 119.950 -0.249 0.000 2.427 190 F HA 0.335 4.862 4.527 -0.000 0.000 0.352 190 F C 0.119 175.610 175.800 -0.515 0.000 1.100 190 F CA 0.328 58.224 58.000 -0.174 0.000 1.191 190 F CB 0.450 39.455 39.000 0.008 0.000 1.128 190 F HN 0.315 nan 8.300 nan 0.000 0.533 191 F N 0.311 120.426 119.950 0.275 0.000 2.662 191 F HA 0.731 5.258 4.527 -0.000 0.000 0.312 191 F C 0.516 176.401 175.800 0.142 0.000 1.113 191 F CA -0.671 57.432 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 0.745 109.737 108.800 0.321 0.000 2.482 192 G HA2 0.171 4.131 3.960 -0.000 0.000 0.214 192 G HA3 0.171 4.131 3.960 -0.000 0.000 0.214 192 G C -1.203 173.772 174.900 0.125 0.000 1.271 192 G CA -0.497 44.711 45.100 0.180 0.000 0.944 192 G HN 0.996 nan 8.290 nan 0.000 0.568 193 S N -0.967 114.773 115.700 0.067 0.000 2.680 193 S HA 0.505 4.975 4.470 -0.000 0.000 0.262 193 S C -0.323 174.259 174.600 -0.030 0.000 1.138 193 S CA 0.158 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 0.738 4.858 4.120 -0.000 0.000 0.291 194 V C -0.100 175.863 176.094 -0.219 0.000 1.049 194 V CA 0.429 62.611 62.300 -0.196 0.000 1.038 194 V CB 1.147 32.749 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 5.015 4.470 -0.000 0.000 0.271 195 S C -0.582 173.869 174.600 -0.249 0.000 1.133 195 S CA -0.647 57.419 58.200 -0.223 0.000 0.876 195 S CB 1.241 64.353 63.200 -0.148 0.000 1.105 195 S HN 1.016 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 4.594 4.740 -0.000 0.000 0.265 196 N C -1.272 174.041 175.510 -0.328 0.000 1.100 196 N CA 0.930 53.827 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 0.036 120.359 120.570 -0.413 0.000 2.752 197 I HA 0.345 4.515 4.170 -0.000 0.000 0.295 197 I C -0.967 174.892 176.117 -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 0.175 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 -0.000 0.000 0.269 198 Q C -1.023 175.084 176.000 0.179 0.000 1.051 198 Q CA -1.197 54.508 55.803 -0.164 0.000 0.869 198 Q CB 1.885 30.366 28.738 -0.430 0.000 1.346 198 Q HN 0.508 nan 8.270 nan 0.000 0.457 199 K N -0.351 120.182 120.400 0.223 0.000 2.412 199 K HA 0.335 4.655 4.320 -0.000 0.000 0.281 199 K C 0.553 177.078 176.600 -0.126 0.000 1.027 199 K CA 0.456 56.822 56.287 0.132 0.000 0.989 199 K CB 0.227 32.821 32.500 0.157 0.000 0.935 199 K HN 0.828 nan 8.250 nan 0.000 0.475 200 G N 2.365 110.666 108.800 -0.832 0.000 2.179 200 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 200 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 200 G C -0.763 173.812 174.900 -0.542 0.000 0.977 200 G CA -0.108 44.214 45.100 -1.297 0.000 0.641 200 G HN 0.693 nan 8.290 nan 0.000 0.533 201 W N 1.002 122.088 121.300 -0.358 0.000 2.365 201 W HA 0.629 5.289 4.660 -0.000 0.000 0.316 201 W C 0.603 177.047 176.519 -0.124 0.000 1.164 201 W CA -0.750 56.492 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 2.657 121.407 118.700 0.083 0.000 2.492 202 N HA 0.149 4.889 4.740 -0.000 0.000 0.260 202 N C -0.270 175.328 175.510 0.146 0.000 1.215 202 N CA 0.039 53.131 53.050 0.071 0.000 0.923 202 N CB 0.442 38.964 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 4.535 4.480 -0.000 0.000 0.352 203 M C 1.628 178.021 176.300 0.154 0.000 1.343 203 M CA -0.348 55.018 55.300 0.110 0.000 1.115 203 M CB 1.066 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 2.665 118.439 115.700 0.124 0.000 2.381 204 S HA -0.144 4.326 4.470 -0.000 0.000 0.230 204 S C 1.155 175.841 174.600 0.143 0.000 1.052 204 S CA 1.186 59.461 58.200 0.124 0.000 1.068 204 S CB -1.043 62.193 63.200 0.061 0.000 0.918 204 S HN 0.872 nan 8.310 nan 0.000 0.448 205 G N 1.303 110.182 108.800 0.132 0.000 2.468 205 G HA2 0.408 4.368 3.960 -0.000 0.000 0.264 205 G HA3 0.408 4.368 3.960 -0.000 0.000 0.264 205 G C -0.168 174.861 174.900 0.214 0.000 1.460 205 G CA -0.055 45.124 45.100 0.132 0.000 1.060 205 G HN 0.437 nan 8.290 nan 0.000 0.543 206 T N 0.155 114.813 114.554 0.174 0.000 2.937 206 T HA 0.111 4.461 4.350 -0.000 0.000 0.316 206 T C -0.591 174.325 174.700 0.359 0.000 1.079 206 T CA 0.337 62.559 62.100 0.204 0.000 1.131 206 T CB 0.528 69.465 68.868 0.115 0.000 1.000 206 T HN 0.308 nan 8.240 nan 0.000 0.549 207 W N 1.196 122.514 121.300 0.029 0.000 2.436 207 W HA 0.485 5.145 4.660 -0.000 0.000 0.347 207 W C -0.367 176.173 176.519 0.034 0.000 1.136 207 W CA -1.318 56.049 57.345 0.037 0.000 1.286 207 W CB 0.347 29.831 29.460 0.039 0.000 1.253 207 W HN 0.328 nan 8.180 nan 0.000 0.617 208 V N 3.197 123.238 119.914 0.211 0.000 2.585 208 V HA -0.075 4.045 4.120 -0.000 0.000 0.296 208 V C -0.039 176.167 176.094 0.186 0.000 1.035 208 V CA -0.331 62.054 62.300 0.141 0.000 1.084 208 V CB -0.309 31.573 31.823 0.098 0.000 0.953 208 V HN 0.348 nan 8.190 nan 0.000 0.483 209 D N 3.142 123.633 120.400 0.152 0.000 2.423 209 D HA 0.099 4.739 4.640 -0.000 0.000 0.238 209 D C 1.182 177.624 176.300 0.236 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 1.932 122.548 120.500 0.194 0.000 2.119 210 R HA -0.142 4.198 4.340 -0.000 0.000 0.246 210 R C -0.859 175.545 176.300 0.174 0.000 1.146 210 R CA 1.380 57.581 56.100 0.168 0.000 0.962 210 R CB -0.712 29.663 30.300 0.124 0.000 0.863 210 R HN 0.425 nan 8.270 nan 0.000 0.442 211 P HA -0.065 nan 4.420 nan 0.000 0.230 211 P C 0.179 177.481 177.300 0.004 0.000 1.158 211 P CA 1.139 64.298 63.100 0.098 0.000 0.769 211 P CB 0.107 31.863 31.700 0.094 0.000 0.807 212 F N -1.246 118.763 119.950 0.098 0.000 2.704 212 F HA 0.213 4.740 4.527 -0.000 0.000 0.304 212 F C 1.233 177.147 175.800 0.191 0.000 1.094 212 F CA -0.418 57.664 58.000 0.136 0.000 1.275 212 F CB 0.183 39.261 39.000 0.129 0.000 1.073 212 F HN -0.389 nan 8.300 nan 0.000 0.586 213 R N 2.437 123.105 120.500 0.281 0.000 2.442 213 R HA 0.153 4.493 4.340 -0.000 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 -0.105 30.286 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 1.003 32.801 31.700 0.163 0.000 1.122 215 A N 0.501 123.385 122.820 0.105 0.000 1.929 215 A HA 0.297 4.617 4.320 -0.000 0.000 0.216 215 A C 1.201 178.817 177.584 0.053 0.000 1.176 215 A CA 1.720 53.799 52.037 0.071 0.000 0.628 215 A CB -0.994 18.046 19.000 0.066 0.000 0.816 215 A HN 0.733 nan 8.150 nan 0.000 0.444 216 A N -1.503 121.348 122.820 0.051 0.000 2.435 216 A HA 0.588 4.908 4.320 -0.000 0.000 0.296 216 A C -0.211 177.375 177.584 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 1.700 121.607 119.914 -0.013 0.000 2.458 217 V HA 0.158 4.278 4.120 -0.000 0.000 0.287 217 V C -0.535 175.529 176.094 -0.050 0.000 1.009 217 V CA 0.357 62.637 62.300 -0.034 0.000 1.091 217 V CB 0.306 32.115 31.823 -0.023 0.000 0.960 217 V HN 0.707 nan 8.190 nan 0.000 0.476 218 Q N 5.225 124.966 119.800 -0.097 0.000 2.368 218 Q HA 0.329 4.669 4.340 -0.000 0.000 0.256 218 Q C -0.021 175.935 176.000 -0.074 0.000 0.980 218 Q CA -0.104 55.627 55.803 -0.120 0.000 0.887 218 Q CB 1.537 30.102 28.738 -0.288 0.000 1.221 218 Q HN 0.922 nan 8.270 nan 0.000 0.458 219 S N 3.342 119.022 115.700 -0.032 0.000 2.400 219 S HA 0.488 4.958 4.470 -0.000 0.000 0.295 219 S C 0.118 174.735 174.600 0.028 0.000 1.113 219 S CA -0.622 57.606 58.200 0.048 0.000 1.064 219 S CB 0.148 63.278 63.200 -0.117 0.000 0.990 219 S HN 0.450 nan 8.310 nan 0.000 0.502 220 L N 3.826 125.124 121.223 0.124 0.000 2.305 220 L HA 0.463 4.803 4.340 -0.000 0.000 0.284 220 L C -0.463 176.472 176.870 0.110 0.000 1.013 220 L CA -1.043 53.865 54.840 0.114 0.000 0.819 220 L CB 1.654 43.801 42.059 0.146 0.000 1.227 220 L HN 0.418 nan 8.230 nan 0.000 0.417 221 V N 2.503 122.395 119.914 -0.037 0.000 2.530 221 V HA 0.608 4.728 4.120 -0.000 0.000 0.282 221 V C 0.771 176.591 176.094 -0.457 0.000 1.048 221 V CA -0.207 61.941 62.300 -0.253 0.000 0.997 221 V CB 1.090 32.786 31.823 -0.211 0.000 0.987 221 V HN 0.898 nan 8.190 nan 0.000 0.477 222 G N 2.296 110.364 108.800 -1.220 0.000 3.013 222 G HA2 0.612 4.572 3.960 -0.000 0.000 0.278 222 G HA3 0.612 4.572 3.960 -0.000 0.000 0.278 222 G C -1.425 172.781 174.900 -1.156 0.000 1.353 222 G CA -0.439 43.651 45.100 -1.683 0.000 1.043 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 H N -0.714 117.914 119.070 -0.736 0.000 2.894 223 H HA 0.397 4.953 4.556 -0.000 0.000 0.367 223 H C -1.295 173.974 175.328 -0.097 0.000 1.144 223 H CA -0.576 55.288 56.048 -0.306 0.000 1.180 223 H CB 1.918 31.587 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 4.853 4.527 -0.000 0.000 0.359 224 F C 1.061 176.712 175.800 -0.248 0.000 1.122 224 F CA -0.367 57.505 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 2.899 125.802 122.820 0.138 0.000 2.548 225 A HA 0.405 4.725 4.320 -0.000 0.000 0.247 225 A C 1.367 179.030 177.584 0.133 0.000 1.067 225 A CA 0.612 52.748 52.037 0.165 0.000 0.757 225 A CB -0.717 18.370 19.000 0.145 0.000 0.996 225 A HN 1.554 nan 8.150 nan 0.000 0.504 226 G N 2.212 111.101 108.800 0.149 0.000 2.179 226 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 226 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 226 G C 0.403 175.364 174.900 0.102 0.000 0.977 226 G CA 0.760 45.926 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 0.117 0.000 3.029 227 R HA 0.594 4.934 4.340 -0.000 0.000 0.239 227 R C 0.023 176.428 176.300 0.175 0.000 1.351 227 R CA -0.182 55.971 56.100 0.089 0.000 1.052 227 R CB 0.504 30.819 30.300 0.025 0.000 1.354 227 R HN 0.153 nan 8.270 nan 0.000 0.499 228 D N -1.152 119.339 120.400 0.153 0.000 2.479 228 D HA 0.002 4.642 4.640 -0.000 0.000 0.218 228 D C -0.222 176.201 176.300 0.205 0.000 1.177 228 D CA -0.216 53.921 54.000 0.228 0.000 0.830 228 D CB 0.210 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 -1.058 113.584 114.554 0.146 0.000 2.875 229 T HA 0.630 4.980 4.350 -0.000 0.000 0.284 229 T C 0.320 175.208 174.700 0.314 0.000 0.995 229 T CA -0.606 61.614 62.100 0.201 0.000 1.060 229 T CB 1.817 70.756 68.868 0.118 0.000 0.967 229 T HN 0.119 nan 8.240 nan 0.000 0.476 230 S N 1.519 117.416 115.700 0.328 0.000 2.671 230 S HA 0.914 5.384 4.470 -0.000 0.000 0.299 230 S C -0.864 173.874 174.600 0.231 0.000 1.116 230 S CA -1.067 57.240 58.200 0.179 0.000 0.912 230 S CB 1.338 64.588 63.200 0.082 0.000 1.130 230 S HN 1.093 nan 8.310 nan 0.000 0.501 231 F N -1.575 118.228 119.950 -0.246 0.000 2.685 231 F HA 0.781 5.308 4.527 -0.000 0.000 0.315 231 F C -0.936 174.666 175.800 -0.331 0.000 1.126 231 F CA -0.906 56.885 58.000 -0.348 0.000 0.950 231 F CB 1.454 40.092 39.000 -0.603 0.000 1.360 231 F HN 1.012 nan 8.300 nan 0.000 0.469 232 H N 1.457 120.318 119.070 -0.349 0.000 2.954 232 H HA 0.659 5.215 4.556 -0.000 0.000 0.361 232 H C -2.109 173.158 175.328 -0.102 0.000 1.122 232 H CA -1.055 54.828 56.048 -0.274 0.000 1.217 232 H CB 2.194 31.838 29.762 -0.197 0.000 1.776 232 H HN 0.966 nan 8.280 nan 0.000 0.533 233 I N 0.723 121.289 120.570 -0.006 0.000 2.433 233 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 233 I C -0.943 175.254 176.117 0.132 0.000 1.001 233 I CA -0.690 60.651 61.300 0.067 0.000 1.119 233 I CB 1.787 39.951 38.000 0.274 0.000 1.289 233 I HN 0.288 nan 8.210 nan 0.000 0.438 234 D N 7.034 127.529 120.400 0.160 0.000 2.380 234 D HA 0.396 5.036 4.640 -0.000 0.000 0.230 234 D C -0.113 176.213 176.300 0.042 0.000 1.154 234 D CA 0.181 54.264 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 -0.000 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 -0.043 37.837 38.000 -0.200 0.000 1.461 235 I HN 0.054 nan 8.210 nan 0.000 0.530 236 N N 7.768 126.408 118.700 -0.099 0.000 2.415 236 N HA 0.082 4.822 4.740 -0.000 0.000 0.248 236 N C -1.620 173.856 175.510 -0.057 0.000 1.271 236 N CA -1.155 51.851 53.050 -0.073 0.000 0.913 236 N CB 0.392 38.826 38.487 -0.087 0.000 1.129 236 N HN 0.220 nan 8.380 nan 0.000 0.444 237 P HA -0.097 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 1.055 64.168 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 -1.033 117.690 118.700 0.039 0.000 2.461 238 N HA 0.019 4.759 4.740 -0.000 0.000 0.188 238 N C 1.330 176.936 175.510 0.161 0.000 1.134 238 N CA 1.018 54.142 53.050 0.123 0.000 0.878 238 N CB -0.797 37.798 38.487 0.179 0.000 0.972 238 N HN 0.206 nan 8.380 nan 0.000 0.456 239 G N 0.063 108.871 108.800 0.013 0.000 2.194 239 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 239 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 239 G C 0.013 174.699 174.900 -0.357 0.000 0.987 239 G CA 0.288 45.394 45.100 0.009 0.000 0.635 239 G HN 0.788 nan 8.290 nan 0.000 0.520 240 S N 0.265 115.440 115.700 -0.874 0.000 2.531 240 S HA 0.604 5.074 4.470 -0.000 0.000 0.279 240 S C 0.055 174.305 174.600 -0.584 0.000 1.305 240 S CA -0.237 57.137 58.200 -1.377 0.000 1.058 240 S CB 1.358 63.707 63.200 -1.418 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 0.254 4.424 4.170 -0.000 0.000 0.288 241 I C 0.153 176.236 176.117 -0.057 0.000 1.036 241 I CA -0.176 61.039 61.300 -0.142 0.000 1.221 241 I CB 1.139 39.122 38.000 -0.029 0.000 1.385 241 I HN 0.584 nan 8.210 nan 0.000 0.472 242 T N 5.374 119.927 114.554 -0.001 0.000 2.744 242 T HA 0.137 4.487 4.350 -0.000 0.000 0.291 242 T C -0.436 174.265 174.700 0.002 0.000 0.957 242 T CA -0.418 61.681 62.100 -0.002 0.000 1.002 242 T CB 0.701 69.594 68.868 0.042 0.000 0.919 242 T HN 0.476 nan 8.240 nan 0.000 0.468 243 W N 3.785 124.946 121.300 -0.232 0.000 2.216 243 W HA 0.210 4.870 4.660 -0.000 0.000 0.326 243 W C -1.261 174.974 176.519 -0.472 0.000 1.319 243 W CA -0.830 56.393 57.345 -0.204 0.000 1.213 243 W CB 0.483 29.867 29.460 -0.127 0.000 1.171 243 W HN 0.860 nan 8.180 nan 0.000 0.557 244 W N 4.717 125.511 121.300 -0.843 0.000 1.832 244 W HA 0.294 4.954 4.660 -0.000 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 0.311 29.315 29.460 -0.760 0.000 1.081 244 W HN 0.408 nan 8.180 nan 0.000 0.499 245 G N 0.472 108.711 108.800 -0.934 0.000 2.671 245 G HA2 0.664 4.624 3.960 -0.000 0.000 0.275 245 G HA3 0.664 4.624 3.960 -0.000 0.000 0.275 245 G C -0.359 174.694 174.900 0.255 0.000 1.368 245 G CA -0.536 44.406 45.100 -0.264 0.000 1.044 245 G HN 0.080 nan 8.290 nan 0.000 0.543 246 A N -0.389 122.651 122.820 0.367 0.000 2.351 246 A HA 0.465 4.785 4.320 -0.000 0.000 0.257 246 A C 0.256 178.033 177.584 0.321 0.000 1.087 246 A CA -0.527 51.679 52.037 0.282 0.000 0.798 246 A CB 0.021 19.119 19.000 0.164 0.000 1.033 246 A HN 0.529 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 0.164 4.904 4.740 -0.000 0.000 0.265 247 N C -0.686 174.795 175.510 -0.048 0.000 1.266 247 N CA 0.731 53.805 53.050 0.040 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 1.675 122.155 120.570 -0.150 0.000 2.377 248 I HA 0.149 4.319 4.170 -0.000 0.000 0.293 248 I C 0.608 176.597 176.117 -0.213 0.000 0.987 248 I CA -0.911 60.265 61.300 -0.207 0.000 1.185 248 I CB 1.223 39.051 38.000 -0.287 0.000 1.341 248 I HN 0.535 nan 8.210 nan 0.000 0.455 249 D N 5.195 125.491 120.400 -0.172 0.000 2.403 249 D HA 0.152 4.792 4.640 -0.000 0.000 0.278 249 D C 0.786 176.995 176.300 -0.151 0.000 1.230 249 D CA -0.334 53.575 54.000 -0.152 0.000 1.062 249 D CB 0.544 41.273 40.800 -0.119 0.000 1.119 249 D HN 0.301 nan 8.370 nan 0.000 0.557 250 K N -1.249 119.078 120.400 -0.123 0.000 2.209 250 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 250 K C 0.203 176.743 176.600 -0.099 0.000 1.048 250 K CA 0.916 57.139 56.287 -0.107 0.000 0.940 250 K CB -0.432 32.016 32.500 -0.087 0.000 0.729 250 K HN 0.407 nan 8.250 nan 0.000 0.451 251 T N 4.246 118.741 114.554 -0.098 0.000 2.799 251 T HA 0.122 4.472 4.350 -0.000 0.000 0.296 251 T C -2.393 172.248 174.700 -0.100 0.000 0.947 251 T CA -1.275 60.773 62.100 -0.088 0.000 1.141 251 T CB 0.990 69.809 68.868 -0.082 0.000 0.891 251 T HN 0.042 nan 8.240 nan 0.000 0.533 252 P HA 0.492 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 -0.657 62.398 63.100 -0.075 0.000 0.800 252 P CB 0.564 32.231 31.700 -0.054 0.000 0.945 253 I N 1.967 122.511 120.570 -0.043 0.000 2.378 253 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 253 I C 0.617 176.802 176.117 0.112 0.000 0.992 253 I CA -1.014 60.293 61.300 0.012 0.000 1.154 253 I CB 1.562 39.513 38.000 -0.081 0.000 1.315 253 I HN 0.294 nan 8.210 nan 0.000 0.448 254 A N 4.219 127.109 122.820 0.116 0.000 2.545 254 A HA 0.423 4.743 4.320 -0.000 0.000 0.253 254 A C 0.460 178.140 177.584 0.160 0.000 1.074 254 A CA 0.032 52.146 52.037 0.128 0.000 0.760 254 A CB -0.514 18.555 19.000 0.116 0.000 1.005 254 A HN 0.754 nan 8.150 nan 0.000 0.506 255 T N 2.055 116.675 114.554 0.110 0.000 2.770 255 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 255 T C -0.316 174.458 174.700 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 0.630 nan 8.240 nan 0.000 0.443 256 R N 1.647 122.207 120.500 0.101 0.000 2.725 256 R HA 0.903 5.243 4.340 -0.000 0.000 0.277 256 R C -0.127 176.203 176.300 0.049 0.000 0.987 256 R CA -0.729 55.389 56.100 0.029 0.000 0.901 256 R CB 2.200 32.506 30.300 0.011 0.000 1.207 256 R HN 1.176 nan 8.270 nan 0.000 0.463 257 G N 1.170 110.025 108.800 0.091 0.000 2.347 257 G HA2 0.120 4.080 3.960 -0.000 0.000 0.303 257 G HA3 0.120 4.080 3.960 -0.000 0.000 0.303 257 G C -1.879 173.149 174.900 0.213 0.000 1.481 257 G CA -0.916 44.276 45.100 0.153 0.000 0.914 257 G HN 0.353 nan 8.290 nan 0.000 0.638 258 N N -0.728 118.037 118.700 0.108 0.000 2.314 258 N HA 0.748 5.488 4.740 -0.000 0.000 0.294 258 N C -0.031 175.509 175.510 0.050 0.000 1.029 258 N CA 0.272 53.345 53.050 0.038 0.000 0.845 258 N CB 2.183 40.671 38.487 0.003 0.000 1.321 258 N HN 1.009 nan 8.380 nan 0.000 0.481 259 G N 0.040 108.852 108.800 0.020 0.000 2.707 259 G HA2 0.504 4.464 3.960 -0.000 0.000 0.299 259 G HA3 0.504 4.464 3.960 -0.000 0.000 0.299 259 G C -1.017 173.907 174.900 0.040 0.000 1.442 259 G CA -0.392 44.733 45.100 0.041 0.000 1.009 259 G HN 0.383 nan 8.290 nan 0.000 0.515 260 S N 0.461 116.164 115.700 0.005 0.000 2.509 260 S HA 0.817 5.287 4.470 -0.000 0.000 0.297 260 S C -0.952 173.633 174.600 -0.024 0.000 1.118 260 S CA -0.503 57.663 58.200 -0.056 0.000 1.074 260 S CB 1.042 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 -0.418 119.755 120.300 -0.210 0.000 2.609 261 Y HA 0.779 5.329 4.550 -0.000 0.000 0.336 261 Y C -2.060 173.739 175.900 -0.169 0.000 1.129 261 Y CA -1.715 56.255 58.100 -0.216 0.000 1.040 261 Y CB 0.537 38.951 38.460 -0.076 0.000 1.310 261 Y HN 0.385 nan 8.280 nan 0.000 0.460 262 F N 3.000 122.993 119.950 0.072 0.000 2.420 262 F HA 0.530 5.057 4.527 -0.000 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 1.374 40.376 39.000 0.003 0.000 1.128 262 F HN 0.606 nan 8.300 nan 0.000 0.475 263 I N 1.161 121.856 120.570 0.208 0.000 2.206 263 I HA -0.119 4.051 4.170 -0.000 0.000 0.239 263 I C 1.250 177.444 176.117 0.128 0.000 1.078 263 I CA 0.835 62.244 61.300 0.182 0.000 1.367 263 I CB -0.168 37.883 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 -0.000 0.000 0.191 264 K CA 0.000 56.293 56.287 0.009 0.000 0.838 264 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543