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_P 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 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.101 62.100 0.001 0.000 1.349 2 T CB 0.000 68.871 68.868 0.004 0.000 0.612 3 I N 2.707 123.268 120.570 -0.015 0.000 2.359 3 I HA 0.502 4.672 4.170 0.000 0.000 0.294 3 I C 0.222 176.310 176.117 -0.048 0.000 0.987 3 I CA -0.925 60.360 61.300 -0.025 0.000 1.225 3 I CB 1.484 39.453 38.000 -0.052 0.000 1.366 3 I HN 0.378 nan 8.210 nan 0.000 0.466 4 K N 5.371 125.745 120.400 -0.043 0.000 2.235 4 K HA 0.433 4.753 4.320 0.000 0.000 0.266 4 K C -1.097 175.319 176.600 -0.306 0.000 0.980 4 K CA -0.611 55.579 56.287 -0.162 0.000 0.849 4 K CB 1.663 34.111 32.500 -0.085 0.000 1.098 4 K HN 0.562 nan 8.250 nan 0.000 0.445 5 N N 2.287 120.700 118.700 -0.477 0.000 2.408 5 N HA 0.330 5.070 4.740 0.000 0.000 0.280 5 N C -0.102 175.112 175.510 -0.494 0.000 1.002 5 N CA -0.331 52.448 53.050 -0.450 0.000 0.907 5 N CB 0.855 38.764 38.487 -0.962 0.000 1.161 5 N HN 0.370 nan 8.380 nan 0.000 0.488 6 F N -0.443 119.618 119.950 0.185 0.000 2.532 6 F HA 0.141 4.668 4.527 0.000 0.000 0.278 6 F C 1.417 177.214 175.800 -0.004 0.000 0.975 6 F CA 0.006 58.069 58.000 0.104 0.000 1.292 6 F CB 0.202 39.224 39.000 0.036 0.000 1.112 6 F HN 0.257 nan 8.300 nan 0.000 0.703 7 T N 2.514 117.006 114.554 -0.103 0.000 3.843 7 T HA 0.308 4.658 4.350 0.000 0.000 0.227 7 T C -0.941 173.237 174.700 -0.870 0.000 1.043 7 T CA 0.383 62.238 62.100 -0.408 0.000 1.012 7 T CB -1.470 67.152 68.868 -0.410 0.000 1.279 7 T HN -0.132 nan 8.240 nan 0.000 0.730 8 F N 0.579 120.508 119.950 -0.035 0.000 2.613 8 F HA 0.515 5.042 4.527 0.000 0.000 0.310 8 F C -0.131 175.763 175.800 0.157 0.000 1.085 8 F CA -2.450 55.526 58.000 -0.040 0.000 0.945 8 F CB 1.212 39.997 39.000 -0.359 0.000 1.298 8 F HN 0.265 nan 8.300 nan 0.000 0.455 9 F N 0.802 120.913 119.950 0.269 0.000 2.471 9 F HA 0.577 5.104 4.527 0.000 0.000 0.353 9 F C -0.142 175.870 175.800 0.355 0.000 1.113 9 F CA -0.147 57.999 58.000 0.245 0.000 1.262 9 F CB 0.655 39.745 39.000 0.149 0.000 1.146 9 F HN 0.289 nan 8.300 nan 0.000 0.578 10 S N 6.728 122.457 115.700 0.048 0.000 2.448 10 S HA 0.278 4.748 4.470 0.000 0.000 0.320 10 S C -1.830 172.624 174.600 -0.244 0.000 1.071 10 S CA -0.864 57.218 58.200 -0.197 0.000 1.113 10 S CB 1.405 64.562 63.200 -0.071 0.000 0.972 10 S HN 0.572 nan 8.310 nan 0.000 0.465 11 P HA -0.042 nan 4.420 nan 0.000 0.216 11 P C 0.493 177.795 177.300 0.004 0.000 1.150 11 P CA 1.055 64.082 63.100 -0.122 0.000 0.837 11 P CB 0.159 31.749 31.700 -0.184 0.000 0.786 12 N N -1.690 116.963 118.700 -0.078 0.000 2.273 12 N HA 0.096 4.836 4.740 0.000 0.000 0.231 12 N C -0.191 175.294 175.510 -0.040 0.000 1.134 12 N CA 0.111 53.133 53.050 -0.045 0.000 0.856 12 N CB 0.165 38.611 38.487 -0.069 0.000 1.068 12 N HN -0.113 nan 8.380 nan 0.000 0.510 13 S N -0.695 114.992 115.700 -0.023 0.000 3.358 13 S HA -0.182 4.288 4.470 0.000 0.000 0.309 13 S C 1.369 175.949 174.600 -0.034 0.000 1.247 13 S CA 1.719 59.919 58.200 -0.000 0.000 0.961 13 S CB -1.688 61.527 63.200 0.026 0.000 1.074 13 S HN 0.734 nan 8.310 nan 0.000 0.625 14 T N -3.509 110.987 114.554 -0.097 0.000 2.966 14 T HA 0.306 4.656 4.350 0.000 0.000 0.254 14 T C 1.096 175.672 174.700 -0.207 0.000 0.961 14 T CA 0.399 62.432 62.100 -0.112 0.000 0.915 14 T CB 0.145 68.956 68.868 -0.096 0.000 1.186 14 T HN 0.177 nan 8.240 nan 0.000 0.505 15 E N 1.711 121.686 120.200 -0.376 0.000 2.038 15 E HA 0.039 4.389 4.350 0.000 0.000 0.195 15 E C -0.348 175.741 176.600 -0.852 0.000 1.000 15 E CA 1.366 57.305 56.400 -0.769 0.000 0.803 15 E CB -0.247 28.723 29.700 -1.217 0.000 0.750 15 E HN 0.657 nan 8.360 nan 0.000 0.448 16 F N 0.921 120.827 119.950 -0.074 0.000 2.449 16 F HA 0.323 4.850 4.527 0.000 0.000 0.344 16 F C -2.200 173.606 175.800 0.010 0.000 1.180 16 F CA -2.868 55.088 58.000 -0.074 0.000 1.209 16 F CB 0.523 39.489 39.000 -0.057 0.000 1.440 16 F HN -0.152 nan 8.300 nan 0.000 0.526 17 P HA 0.202 nan 4.420 nan 0.000 0.279 17 P C -0.570 176.911 177.300 0.302 0.000 1.239 17 P CA -0.233 62.970 63.100 0.170 0.000 0.789 17 P CB 2.494 34.257 31.700 0.105 0.000 0.933 18 V N 2.630 122.708 119.914 0.273 0.000 2.370 18 V HA 0.754 4.874 4.120 0.000 0.000 0.279 18 V C 0.064 176.237 176.094 0.132 0.000 1.029 18 V CA -0.162 62.310 62.300 0.286 0.000 0.870 18 V CB 0.782 32.743 31.823 0.231 0.000 0.984 18 V HN 0.724 nan 8.190 nan 0.000 0.451 19 G N 3.728 112.571 108.800 0.072 0.000 2.434 19 G HA2 0.419 4.379 3.960 0.000 0.000 0.330 19 G HA3 0.419 4.379 3.960 0.000 0.000 0.330 19 G C 0.916 175.799 174.900 -0.029 0.000 1.155 19 G CA 0.048 45.166 45.100 0.029 0.000 0.917 19 G HN 1.446 nan 8.290 nan 0.000 0.493 20 S N 0.425 116.131 115.700 0.011 0.000 2.419 20 S HA -0.196 4.274 4.470 0.000 0.000 0.235 20 S C 1.934 176.537 174.600 0.004 0.000 1.019 20 S CA 1.818 60.034 58.200 0.027 0.000 0.982 20 S CB -0.368 62.869 63.200 0.061 0.000 0.789 20 S HN 0.712 nan 8.310 nan 0.000 0.490 21 N N 2.417 121.106 118.700 -0.019 0.000 2.300 21 N HA -0.066 4.674 4.740 0.000 0.000 0.179 21 N C 1.161 176.604 175.510 -0.111 0.000 1.016 21 N CA 1.503 54.540 53.050 -0.023 0.000 0.876 21 N CB -1.317 37.169 38.487 -0.002 0.000 0.979 21 N HN 0.664 nan 8.380 nan 0.000 0.432 22 N N 0.611 119.171 118.700 -0.233 0.000 2.142 22 N HA -0.086 4.654 4.740 0.000 0.000 0.186 22 N C 0.762 176.019 175.510 -0.421 0.000 1.023 22 N CA 1.296 54.058 53.050 -0.480 0.000 0.852 22 N CB -0.058 37.853 38.487 -0.960 0.000 0.998 22 N HN 0.162 nan 8.380 nan 0.000 0.424 23 D N -0.228 119.969 120.400 -0.338 0.000 2.194 23 D HA 0.021 4.661 4.640 0.000 0.000 0.204 23 D C 2.098 178.154 176.300 -0.407 0.000 0.964 23 D CA 0.595 54.310 54.000 -0.474 0.000 0.846 23 D CB -0.533 40.056 40.800 -0.352 0.000 0.962 23 D HN 0.293 nan 8.370 nan 0.000 0.490 24 G N 0.861 109.595 108.800 -0.110 0.000 2.446 24 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 24 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 24 G C 1.630 176.519 174.900 -0.018 0.000 1.168 24 G CA 0.709 45.833 45.100 0.038 0.000 0.771 24 G HN 0.252 nan 8.290 nan 0.000 0.551 25 K N -0.475 119.878 120.400 -0.079 0.000 2.057 25 K HA 0.025 4.345 4.320 0.000 0.000 0.206 25 K C 2.384 178.911 176.600 -0.121 0.000 1.050 25 K CA 0.936 57.175 56.287 -0.080 0.000 0.935 25 K CB -0.269 32.185 32.500 -0.076 0.000 0.715 25 K HN 0.281 nan 8.250 nan 0.000 0.439 26 L N 0.261 121.351 121.223 -0.222 0.000 2.046 26 L HA -0.182 4.158 4.340 0.000 0.000 0.208 26 L C 1.844 178.608 176.870 -0.178 0.000 1.077 26 L CA 1.771 56.456 54.840 -0.258 0.000 0.747 26 L CB -0.488 41.319 42.059 -0.420 0.000 0.896 26 L HN 0.118 nan 8.230 nan 0.000 0.432 27 Y N -0.948 119.319 120.300 -0.054 0.000 2.373 27 Y HA -0.064 4.486 4.550 0.000 0.000 0.293 27 Y C 2.422 178.287 175.900 -0.058 0.000 1.129 27 Y CA 1.092 59.163 58.100 -0.048 0.000 1.226 27 Y CB -0.791 37.649 38.460 -0.032 0.000 1.000 27 Y HN 0.207 nan 8.280 nan 0.000 0.549 28 M N -1.433 118.195 119.600 0.047 0.000 2.419 28 M HA -0.124 4.356 4.480 0.000 0.000 0.264 28 M C 1.692 177.968 176.300 -0.040 0.000 1.082 28 M CA 1.383 56.661 55.300 -0.037 0.000 1.119 28 M CB -0.190 32.327 32.600 -0.137 0.000 1.398 28 M HN 0.247 nan 8.290 nan 0.000 0.453 29 M N -0.596 118.987 119.600 -0.029 0.000 2.435 29 M HA -0.010 4.470 4.480 0.000 0.000 0.265 29 M C 1.735 178.029 176.300 -0.009 0.000 1.104 29 M CA 0.891 56.175 55.300 -0.025 0.000 1.140 29 M CB 0.069 32.651 32.600 -0.031 0.000 1.372 29 M HN 0.222 nan 8.290 nan 0.000 0.456 30 L N -1.217 120.012 121.223 0.010 0.000 2.022 30 L HA -0.081 4.259 4.340 0.000 0.000 0.204 30 L C 2.532 179.410 176.870 0.013 0.000 1.076 30 L CA 1.254 56.107 54.840 0.022 0.000 0.749 30 L CB -0.947 41.148 42.059 0.059 0.000 0.903 30 L HN 0.155 nan 8.230 nan 0.000 0.439 31 T N -0.565 113.999 114.554 0.017 0.000 3.007 31 T HA 0.020 4.370 4.350 0.000 0.000 0.270 31 T C 1.054 175.747 174.700 -0.013 0.000 1.107 31 T CA 0.857 62.956 62.100 -0.002 0.000 1.118 31 T CB -0.480 68.384 68.868 -0.008 0.000 0.889 31 T HN 0.645 nan 8.240 nan 0.000 0.506 32 G N 2.405 111.195 108.800 -0.016 0.000 2.368 32 G HA2 -0.217 3.743 3.960 0.000 0.000 0.290 32 G HA3 -0.217 3.743 3.960 0.000 0.000 0.290 32 G C -0.152 174.728 174.900 -0.033 0.000 1.098 32 G CA 0.460 45.546 45.100 -0.023 0.000 1.073 32 G HN 0.798 nan 8.290 nan 0.000 0.511 33 M N -0.780 118.789 119.600 -0.052 0.000 2.602 33 M HA 0.834 5.314 4.480 0.000 0.000 0.312 33 M C -0.248 175.979 176.300 -0.121 0.000 1.181 33 M CA -0.924 54.335 55.300 -0.069 0.000 0.910 33 M CB 2.006 34.568 32.600 -0.064 0.000 1.723 33 M HN 0.156 nan 8.290 nan 0.000 0.459 34 D N 0.919 121.255 120.400 -0.107 0.000 2.588 34 D HA 0.243 4.883 4.640 0.000 0.000 0.268 34 D C -0.062 176.129 176.300 -0.180 0.000 1.176 34 D CA -0.333 53.579 54.000 -0.147 0.000 1.080 34 D CB 0.169 40.955 40.800 -0.023 0.000 1.186 34 D HN 0.692 nan 8.370 nan 0.000 0.619 35 Y N -1.097 119.224 120.300 0.034 0.000 2.578 35 Y HA 0.198 4.748 4.550 0.000 0.000 0.297 35 Y C 1.630 177.558 175.900 0.047 0.000 1.176 35 Y CA 0.224 58.349 58.100 0.042 0.000 1.315 35 Y CB 0.058 38.542 38.460 0.039 0.000 1.031 35 Y HN 0.081 nan 8.280 nan 0.000 0.524 36 R N -1.100 119.483 120.500 0.140 0.000 2.432 36 R HA 0.178 4.518 4.340 0.000 0.000 0.260 36 R C 0.432 176.775 176.300 0.072 0.000 0.935 36 R CA 0.201 56.363 56.100 0.104 0.000 1.080 36 R CB 0.606 30.956 30.300 0.085 0.000 1.155 36 R HN 0.016 nan 8.270 nan 0.000 0.531 37 T N 0.111 114.699 114.554 0.056 0.000 2.804 37 T HA 0.589 4.939 4.350 0.000 0.000 0.290 37 T C -1.435 173.285 174.700 0.033 0.000 1.099 37 T CA -0.711 61.412 62.100 0.038 0.000 1.011 37 T CB 1.380 70.257 68.868 0.015 0.000 1.291 37 T HN 0.082 nan 8.240 nan 0.000 0.523 38 I N -0.609 119.970 120.570 0.016 0.000 3.264 38 I HA 0.755 4.925 4.170 0.000 0.000 0.315 38 I C -1.530 174.559 176.117 -0.046 0.000 1.154 38 I CA -1.308 59.983 61.300 -0.015 0.000 0.962 38 I CB 1.917 39.908 38.000 -0.015 0.000 1.265 38 I HN 0.520 nan 8.210 nan 0.000 0.463 39 R N 2.582 123.029 120.500 -0.088 0.000 2.480 39 R HA 0.603 4.943 4.340 0.000 0.000 0.306 39 R C -0.770 175.430 176.300 -0.166 0.000 0.958 39 R CA -0.629 55.411 56.100 -0.101 0.000 0.861 39 R CB 1.922 32.174 30.300 -0.080 0.000 1.171 39 R HN 0.717 nan 8.270 nan 0.000 0.445 40 R N 2.345 122.745 120.500 -0.168 0.000 2.604 40 R HA 0.417 4.757 4.340 0.000 0.000 0.281 40 R C -1.485 174.661 176.300 -0.257 0.000 1.020 40 R CA -0.711 55.250 56.100 -0.231 0.000 0.899 40 R CB 1.910 32.103 30.300 -0.178 0.000 1.205 40 R HN 0.478 nan 8.270 nan 0.000 0.450 41 K N 2.338 122.519 120.400 -0.365 0.000 2.565 41 K HA 0.303 4.623 4.320 0.000 0.000 0.249 41 K C -1.704 174.516 176.600 -0.634 0.000 0.958 41 K CA -0.477 55.458 56.287 -0.585 0.000 0.806 41 K CB 1.338 33.261 32.500 -0.961 0.000 1.194 41 K HN 0.394 nan 8.250 nan 0.000 0.434 42 D N 4.591 124.740 120.400 -0.417 0.000 2.411 42 D HA 0.110 4.750 4.640 0.000 0.000 0.225 42 D C 0.260 176.407 176.300 -0.254 0.000 1.156 42 D CA -0.110 53.759 54.000 -0.218 0.000 0.874 42 D CB 0.233 41.001 40.800 -0.053 0.000 1.034 42 D HN 0.592 nan 8.370 nan 0.000 0.502 43 W N 1.832 123.144 121.300 0.019 0.000 2.402 43 W HA -0.113 4.547 4.660 0.000 0.000 0.286 43 W C 1.090 177.620 176.519 0.018 0.000 1.221 43 W CA 0.182 57.536 57.345 0.014 0.000 1.257 43 W CB 0.071 29.538 29.460 0.013 0.000 1.120 43 W HN 0.222 nan 8.180 nan 0.000 0.551 44 S N -1.227 114.596 115.700 0.205 0.000 2.548 44 S HA 0.557 5.027 4.470 0.000 0.000 0.286 44 S C -0.364 174.284 174.600 0.080 0.000 1.098 44 S CA -1.038 57.236 58.200 0.123 0.000 0.930 44 S CB 1.782 65.054 63.200 0.119 0.000 1.070 44 S HN -0.123 nan 8.310 nan 0.000 0.480 45 S N 3.439 119.167 115.700 0.047 0.000 2.537 45 S HA 0.301 4.771 4.470 0.000 0.000 0.286 45 S C -2.256 172.351 174.600 0.011 0.000 1.299 45 S CA -0.399 57.815 58.200 0.023 0.000 1.067 45 S CB -0.270 62.934 63.200 0.007 0.000 0.864 45 S HN 0.595 nan 8.310 nan 0.000 0.494 46 P HA 0.198 nan 4.420 nan 0.000 0.269 46 P C -0.938 176.298 177.300 -0.107 0.000 1.209 46 P CA -0.163 62.876 63.100 -0.102 0.000 0.776 46 P CB 0.376 31.921 31.700 -0.258 0.000 0.876 47 L N 3.039 124.193 121.223 -0.114 0.000 2.322 47 L HA 0.403 4.743 4.340 0.000 0.000 0.281 47 L C 0.221 177.031 176.870 -0.100 0.000 1.014 47 L CA -0.709 54.082 54.840 -0.081 0.000 0.815 47 L CB 1.126 43.158 42.059 -0.044 0.000 1.247 47 L HN 0.260 nan 8.230 nan 0.000 0.421 48 N N 2.017 120.668 118.700 -0.082 0.000 2.422 48 N HA 0.392 5.132 4.740 0.000 0.000 0.266 48 N C -0.553 174.928 175.510 -0.050 0.000 1.007 48 N CA -0.315 52.690 53.050 -0.075 0.000 0.941 48 N CB 1.834 40.279 38.487 -0.070 0.000 1.115 48 N HN 0.572 nan 8.380 nan 0.000 0.492 49 T N -1.006 113.522 114.554 -0.043 0.000 2.965 49 T HA 0.702 5.052 4.350 0.000 0.000 0.306 49 T C 0.507 175.193 174.700 -0.024 0.000 0.991 49 T CA -0.348 61.735 62.100 -0.028 0.000 1.001 49 T CB 1.589 70.444 68.868 -0.022 0.000 0.984 49 T HN 0.675 nan 8.240 nan 0.000 0.446 50 A N 3.510 126.318 122.820 -0.020 0.000 5.483 50 A HA -0.186 4.134 4.320 0.000 0.000 0.309 50 A C 0.571 178.143 177.584 -0.020 0.000 1.898 50 A CA 1.036 53.062 52.037 -0.017 0.000 0.716 50 A CB -1.632 17.361 19.000 -0.011 0.000 1.309 50 A HN 1.123 nan 8.150 nan 0.000 0.380 51 L N 1.676 122.890 121.223 -0.015 0.000 2.796 51 L HA 0.312 4.652 4.340 0.000 0.000 0.235 51 L C -0.012 176.849 176.870 -0.014 0.000 1.344 51 L CA -0.077 54.753 54.840 -0.016 0.000 1.245 51 L CB -0.941 41.112 42.059 -0.010 0.000 1.556 51 L HN 0.489 nan 8.230 nan 0.000 0.423 52 N N 0.229 118.915 118.700 -0.024 0.000 2.405 52 N HA 0.349 5.089 4.740 0.000 0.000 0.274 52 N C -1.562 173.913 175.510 -0.058 0.000 1.170 52 N CA -0.397 52.638 53.050 -0.025 0.000 0.848 52 N CB 3.510 41.988 38.487 -0.014 0.000 1.629 52 N HN -0.126 nan 8.380 nan 0.000 0.481 53 V N 1.404 121.270 119.914 -0.080 0.000 2.444 53 V HA 0.307 4.427 4.120 0.000 0.000 0.294 53 V C -0.651 175.312 176.094 -0.219 0.000 1.022 53 V CA -0.431 61.751 62.300 -0.196 0.000 0.850 53 V CB 1.589 33.234 31.823 -0.297 0.000 0.992 53 V HN 0.673 nan 8.190 nan 0.000 0.426 54 Q N 5.592 125.262 119.800 -0.216 0.000 2.340 54 Q HA 0.393 4.733 4.340 0.000 0.000 0.259 54 Q C -1.746 174.143 176.000 -0.185 0.000 0.964 54 Q CA -0.634 55.100 55.803 -0.116 0.000 0.900 54 Q CB 1.070 29.785 28.738 -0.038 0.000 1.228 54 Q HN 0.796 nan 8.270 nan 0.000 0.449 55 Y N 3.044 123.387 120.300 0.071 0.000 2.539 55 Y HA 0.032 4.582 4.550 0.000 0.000 0.352 55 Y C 1.703 177.643 175.900 0.067 0.000 1.004 55 Y CA 0.117 58.265 58.100 0.079 0.000 1.278 55 Y CB 0.975 39.502 38.460 0.110 0.000 1.136 55 Y HN 0.758 nan 8.280 nan 0.000 0.528 56 T N -1.347 113.297 114.554 0.148 0.000 2.732 56 T HA -0.106 4.244 4.350 0.000 0.000 0.261 56 T C 0.646 175.430 174.700 0.140 0.000 1.040 56 T CA 1.242 63.411 62.100 0.114 0.000 1.145 56 T CB -0.024 68.889 68.868 0.075 0.000 0.866 56 T HN 0.420 nan 8.240 nan 0.000 0.427 57 N N 0.876 119.682 118.700 0.177 0.000 2.827 57 N HA 0.259 4.999 4.740 0.000 0.000 0.240 57 N C -2.028 173.643 175.510 0.269 0.000 1.352 57 N CA -0.241 52.938 53.050 0.215 0.000 0.760 57 N CB 1.280 39.898 38.487 0.218 0.000 1.426 57 N HN 0.224 nan 8.380 nan 0.000 0.561 58 T N 0.998 115.664 114.554 0.187 0.000 2.824 58 T HA 0.514 4.864 4.350 0.000 0.000 0.282 58 T C -0.487 174.191 174.700 -0.037 0.000 0.993 58 T CA -0.338 61.793 62.100 0.051 0.000 0.967 58 T CB 1.193 70.070 68.868 0.017 0.000 0.960 58 T HN 0.198 nan 8.240 nan 0.000 0.441 59 S N 2.719 118.380 115.700 -0.065 0.000 2.475 59 S HA 0.701 5.171 4.470 0.000 0.000 0.298 59 S C -0.416 173.925 174.600 -0.432 0.000 1.119 59 S CA -0.661 57.435 58.200 -0.173 0.000 1.085 59 S CB 0.508 63.896 63.200 0.313 0.000 1.028 59 S HN 0.519 nan 8.310 nan 0.000 0.489 60 I N 2.812 122.894 120.570 -0.813 0.000 2.647 60 I HA 0.485 4.655 4.170 0.000 0.000 0.295 60 I C -1.082 174.513 176.117 -0.871 0.000 1.078 60 I CA -0.629 60.124 61.300 -0.912 0.000 1.048 60 I CB 1.915 39.176 38.000 -1.232 0.000 1.239 60 I HN 0.458 nan 8.210 nan 0.000 0.421 61 I N 5.073 125.392 120.570 -0.419 0.000 2.382 61 I HA 0.597 4.767 4.170 0.000 0.000 0.285 61 I C -0.192 175.869 176.117 -0.093 0.000 1.007 61 I CA -0.349 60.842 61.300 -0.181 0.000 1.142 61 I CB 1.663 39.631 38.000 -0.052 0.000 1.289 61 I HN 0.602 nan 8.210 nan 0.000 0.453 62 A N 4.496 127.347 122.820 0.053 0.000 2.340 62 A HA 0.666 4.986 4.320 0.000 0.000 0.297 62 A C 0.632 178.327 177.584 0.185 0.000 1.195 62 A CA -0.091 52.034 52.037 0.148 0.000 0.769 62 A CB 0.908 20.075 19.000 0.278 0.000 1.163 62 A HN 1.096 nan 8.150 nan 0.000 0.472 63 G N 1.218 110.090 108.800 0.121 0.000 2.221 63 G HA2 0.151 4.111 3.960 0.000 0.000 0.265 63 G HA3 0.151 4.111 3.960 0.000 0.000 0.265 63 G C 1.566 176.524 174.900 0.098 0.000 1.041 63 G CA 1.195 46.365 45.100 0.116 0.000 0.807 63 G HN 2.792 nan 8.290 nan 0.000 0.502 64 G N -1.743 107.103 108.800 0.076 0.000 2.176 64 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 64 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 64 G C 0.444 175.480 174.900 0.227 0.000 0.979 64 G CA 0.700 45.889 45.100 0.149 0.000 0.641 64 G HN 1.102 nan 8.290 nan 0.000 0.530 65 R N -0.001 120.624 120.500 0.209 0.000 2.198 65 R HA 0.429 4.769 4.340 0.000 0.000 0.339 65 R C -0.565 175.889 176.300 0.258 0.000 1.020 65 R CA -0.996 55.256 56.100 0.253 0.000 0.864 65 R CB 0.514 30.966 30.300 0.254 0.000 1.105 65 R HN 0.339 nan 8.270 nan 0.000 0.463 66 Y N 5.166 125.517 120.300 0.085 0.000 2.365 66 Y HA 0.345 4.895 4.550 0.000 0.000 0.340 66 Y C -0.813 175.148 175.900 0.100 0.000 1.016 66 Y CA -0.820 57.260 58.100 -0.033 0.000 1.196 66 Y CB 0.360 38.755 38.460 -0.108 0.000 1.167 66 Y HN 0.528 nan 8.280 nan 0.000 0.509 67 F N 2.594 122.146 119.950 -0.663 0.000 2.613 67 F HA 0.659 5.186 4.527 0.000 0.000 0.310 67 F C -1.381 174.040 175.800 -0.631 0.000 1.085 67 F CA -1.259 56.424 58.000 -0.528 0.000 0.945 67 F CB 1.410 40.261 39.000 -0.248 0.000 1.298 67 F HN 0.335 nan 8.300 nan 0.000 0.455 68 E N 2.589 122.650 120.200 -0.231 0.000 2.195 68 E HA 0.534 4.884 4.350 0.000 0.000 0.271 68 E C -1.358 175.249 176.600 0.012 0.000 0.923 68 E CA -0.981 55.322 56.400 -0.161 0.000 0.790 68 E CB 2.716 32.370 29.700 -0.077 0.000 1.155 68 E HN 0.643 nan 8.360 nan 0.000 0.402 69 L N 4.428 125.659 121.223 0.013 0.000 2.283 69 L HA 0.391 4.731 4.340 0.000 0.000 0.281 69 L C -0.705 176.230 176.870 0.109 0.000 1.033 69 L CA -0.390 54.494 54.840 0.072 0.000 0.848 69 L CB 0.211 42.293 42.059 0.038 0.000 1.226 69 L HN 0.320 nan 8.230 nan 0.000 0.429 70 L N 4.010 125.291 121.223 0.097 0.000 2.295 70 L HA 0.376 4.716 4.340 0.000 0.000 0.281 70 L C 0.105 177.030 176.870 0.091 0.000 1.018 70 L CA -0.586 54.309 54.840 0.091 0.000 0.841 70 L CB 0.930 43.027 42.059 0.064 0.000 1.218 70 L HN 0.642 nan 8.230 nan 0.000 0.424 71 N N 1.596 120.358 118.700 0.103 0.000 2.705 71 N HA -0.230 4.510 4.740 0.000 0.000 0.255 71 N C -0.374 175.196 175.510 0.100 0.000 1.008 71 N CA 0.431 53.535 53.050 0.089 0.000 0.742 71 N CB -0.550 37.973 38.487 0.060 0.000 0.906 71 N HN 0.573 nan 8.380 nan 0.000 0.541 72 E N 0.811 121.101 120.200 0.152 0.000 2.092 72 E HA 0.296 4.646 4.350 0.000 0.000 0.271 72 E C -0.863 175.863 176.600 0.209 0.000 0.919 72 E CA -0.367 56.135 56.400 0.170 0.000 0.760 72 E CB 0.896 30.707 29.700 0.185 0.000 1.106 72 E HN 0.144 nan 8.360 nan 0.000 0.408 73 T N 3.680 118.315 114.554 0.136 0.000 2.799 73 T HA 0.435 4.785 4.350 0.000 0.000 0.286 73 T C -0.588 174.187 174.700 0.124 0.000 0.973 73 T CA -0.601 61.562 62.100 0.105 0.000 1.035 73 T CB 1.005 69.905 68.868 0.053 0.000 0.932 73 T HN 0.233 nan 8.240 nan 0.000 0.469 74 V N 2.776 122.769 119.914 0.132 0.000 2.384 74 V HA 0.650 4.770 4.120 0.000 0.000 0.287 74 V C 0.434 176.568 176.094 0.067 0.000 1.020 74 V CA -1.192 61.184 62.300 0.128 0.000 0.850 74 V CB 1.264 33.211 31.823 0.206 0.000 0.987 74 V HN 1.090 nan 8.190 nan 0.000 0.436 75 A N 6.398 129.249 122.820 0.052 0.000 2.401 75 A HA 0.758 5.078 4.320 0.000 0.000 0.259 75 A C -0.417 177.183 177.584 0.028 0.000 1.103 75 A CA -0.155 51.900 52.037 0.031 0.000 0.789 75 A CB 0.154 19.170 19.000 0.027 0.000 1.035 75 A HN 0.810 nan 8.150 nan 0.000 0.491 76 L N 1.447 122.678 121.223 0.013 0.000 2.322 76 L HA 0.522 4.862 4.340 0.000 0.000 0.269 76 L C 0.415 177.289 176.870 0.006 0.000 1.012 76 L CA -0.841 54.004 54.840 0.008 0.000 0.815 76 L CB 1.616 43.670 42.059 -0.009 0.000 1.295 76 L HN 0.759 nan 8.230 nan 0.000 0.438 77 K N 0.515 120.920 120.400 0.008 0.000 2.205 77 K HA 0.425 4.745 4.320 0.000 0.000 0.279 77 K C 0.051 176.651 176.600 0.000 0.000 1.027 77 K CA -0.383 55.909 56.287 0.009 0.000 0.932 77 K CB 1.280 33.791 32.500 0.018 0.000 1.032 77 K HN 0.776 nan 8.250 nan 0.000 0.466 78 G N 2.514 111.313 108.800 -0.000 0.000 2.527 78 G HA2 0.069 4.029 3.960 0.000 0.000 0.248 78 G HA3 0.069 4.029 3.960 0.000 0.000 0.248 78 G C -0.464 174.434 174.900 -0.004 0.000 1.231 78 G CA -0.217 44.880 45.100 -0.005 0.000 0.838 78 G HN 0.999 nan 8.290 nan 0.000 0.570 79 D N -1.034 119.362 120.400 -0.008 0.000 2.701 79 D HA -0.155 4.485 4.640 0.000 0.000 0.235 79 D C 0.303 176.600 176.300 -0.004 0.000 1.155 79 D CA 1.567 55.563 54.000 -0.007 0.000 0.649 79 D CB -0.760 40.038 40.800 -0.003 0.000 1.050 79 D HN 0.398 nan 8.370 nan 0.000 0.425 80 S N -1.576 114.118 115.700 -0.010 0.000 2.618 80 S HA 0.651 5.121 4.470 0.000 0.000 0.277 80 S C -0.625 173.957 174.600 -0.030 0.000 1.138 80 S CA -0.879 57.318 58.200 -0.004 0.000 0.844 80 S CB 2.358 65.564 63.200 0.010 0.000 1.127 80 S HN -0.034 nan 8.310 nan 0.000 0.474 81 V N 2.832 122.727 119.914 -0.031 0.000 2.318 81 V HA 0.347 4.467 4.120 0.000 0.000 0.271 81 V C -0.652 175.350 176.094 -0.153 0.000 1.030 81 V CA -0.679 61.545 62.300 -0.126 0.000 0.844 81 V CB 0.287 32.036 31.823 -0.124 0.000 1.015 81 V HN 0.735 nan 8.190 nan 0.000 0.460 82 N N 4.148 122.732 118.700 -0.194 0.000 2.422 82 N HA 0.448 5.188 4.740 0.000 0.000 0.266 82 N C -1.154 174.211 175.510 -0.241 0.000 1.007 82 N CA -0.410 52.576 53.050 -0.108 0.000 0.941 82 N CB 0.861 39.317 38.487 -0.052 0.000 1.115 82 N HN 0.566 nan 8.380 nan 0.000 0.492 83 Y N 2.492 122.798 120.300 0.009 0.000 2.454 83 Y HA 0.296 4.846 4.550 0.000 0.000 0.345 83 Y C 0.065 175.940 175.900 -0.042 0.000 0.970 83 Y CA -0.887 57.187 58.100 -0.042 0.000 1.204 83 Y CB 0.486 38.971 38.460 0.042 0.000 1.122 83 Y HN 0.302 nan 8.280 nan 0.000 0.514 84 I N 4.666 125.139 120.570 -0.162 0.000 2.396 84 I HA 0.140 4.310 4.170 0.000 0.000 0.289 84 I C -0.104 175.761 176.117 -0.420 0.000 1.056 84 I CA -0.539 60.603 61.300 -0.265 0.000 1.365 84 I CB -0.275 37.449 38.000 -0.461 0.000 1.407 84 I HN 0.582 nan 8.210 nan 0.000 0.509 85 H N 3.640 122.673 119.070 -0.062 0.000 2.529 85 H HA 0.702 5.258 4.556 0.000 0.000 0.348 85 H C -0.060 175.431 175.328 0.273 0.000 1.152 85 H CA -0.646 55.468 56.048 0.110 0.000 1.202 85 H CB 1.799 31.614 29.762 0.088 0.000 1.562 85 H HN 0.721 nan 8.280 nan 0.000 0.515 86 A N 2.950 126.063 122.820 0.488 0.000 2.260 86 A HA 0.392 4.712 4.320 0.000 0.000 0.314 86 A C -0.547 177.155 177.584 0.196 0.000 1.257 86 A CA -0.833 51.406 52.037 0.337 0.000 0.871 86 A CB 0.116 19.346 19.000 0.382 0.000 1.166 86 A HN 0.757 nan 8.150 nan 0.000 0.522 87 N N 2.539 121.283 118.700 0.074 0.000 2.407 87 N HA 0.451 5.191 4.740 0.000 0.000 0.277 87 N C -1.244 174.236 175.510 -0.050 0.000 0.995 87 N CA -0.111 52.958 53.050 0.030 0.000 0.903 87 N CB 1.871 40.370 38.487 0.020 0.000 1.218 87 N HN 0.554 nan 8.380 nan 0.000 0.487 88 I N 1.137 121.690 120.570 -0.029 0.000 2.355 88 I HA 0.181 4.351 4.170 0.000 0.000 0.288 88 I C -0.391 175.707 176.117 -0.032 0.000 0.999 88 I CA -0.559 60.707 61.300 -0.056 0.000 1.163 88 I CB 1.414 39.398 38.000 -0.026 0.000 1.316 88 I HN 0.257 nan 8.210 nan 0.000 0.454 89 D N 6.922 127.296 120.400 -0.043 0.000 2.469 89 D HA 0.307 4.947 4.640 0.000 0.000 0.251 89 D C 0.609 176.893 176.300 -0.027 0.000 1.173 89 D CA -0.401 53.581 54.000 -0.030 0.000 0.882 89 D CB 1.486 42.268 40.800 -0.030 0.000 1.129 89 D HN 0.418 nan 8.370 nan 0.000 0.549 90 L N 2.272 123.486 121.223 -0.016 0.000 2.362 90 L HA -0.070 4.270 4.340 0.000 0.000 0.219 90 L C 2.329 179.195 176.870 -0.007 0.000 1.134 90 L CA 1.298 56.133 54.840 -0.008 0.000 0.807 90 L CB -0.460 41.600 42.059 0.002 0.000 0.927 90 L HN 0.472 nan 8.230 nan 0.000 0.447 91 T N -3.973 110.575 114.554 -0.010 0.000 2.951 91 T HA -0.113 4.237 4.350 0.000 0.000 0.268 91 T C 1.269 175.964 174.700 -0.009 0.000 1.073 91 T CA 0.389 62.484 62.100 -0.008 0.000 1.134 91 T CB -0.103 68.760 68.868 -0.009 0.000 0.884 91 T HN 0.134 nan 8.240 nan 0.000 0.479 92 Q N 1.948 121.739 119.800 -0.014 0.000 3.026 92 Q HA 0.240 4.580 4.340 0.000 0.000 0.258 92 Q C 1.141 177.132 176.000 -0.015 0.000 1.388 92 Q CA 0.022 55.815 55.803 -0.016 0.000 1.000 92 Q CB 0.042 28.766 28.738 -0.024 0.000 1.634 92 Q HN 0.435 nan 8.270 nan 0.000 0.571 93 T N 0.920 115.469 114.554 -0.008 0.000 2.649 93 T HA -0.278 4.072 4.350 0.000 0.000 0.268 93 T C 1.569 176.267 174.700 -0.004 0.000 1.036 93 T CA 2.091 64.189 62.100 -0.003 0.000 1.157 93 T CB 0.224 69.094 68.868 0.002 0.000 0.861 93 T HN 0.642 nan 8.240 nan 0.000 0.445 94 A N 1.238 124.054 122.820 -0.006 0.000 1.930 94 A HA 0.053 4.373 4.320 0.000 0.000 0.215 94 A C 1.162 178.739 177.584 -0.013 0.000 1.176 94 A CA 0.745 52.779 52.037 -0.005 0.000 0.632 94 A CB 0.100 19.098 19.000 -0.003 0.000 0.819 94 A HN 0.508 nan 8.150 nan 0.000 0.445 95 N N -0.191 118.496 118.700 -0.022 0.000 2.750 95 N HA 0.187 4.927 4.740 0.000 0.000 0.253 95 N C -2.524 172.952 175.510 -0.056 0.000 1.408 95 N CA -0.894 52.134 53.050 -0.038 0.000 0.780 95 N CB 1.462 39.931 38.487 -0.031 0.000 1.191 95 N HN 0.220 nan 8.380 nan 0.000 0.511 96 P HA -0.011 nan 4.420 nan 0.000 0.225 96 P C 0.436 177.654 177.300 -0.136 0.000 1.156 96 P CA 0.643 63.695 63.100 -0.080 0.000 0.787 96 P CB 0.738 32.401 31.700 -0.062 0.000 0.802 97 V N 0.751 120.540 119.914 -0.209 0.000 2.513 97 V HA 0.486 4.606 4.120 0.000 0.000 0.299 97 V C 0.295 176.260 176.094 -0.216 0.000 1.035 97 V CA -0.424 61.676 62.300 -0.333 0.000 0.889 97 V CB 1.567 32.942 31.823 -0.745 0.000 0.988 97 V HN 0.207 nan 8.190 nan 0.000 0.440 98 S N 4.711 120.316 115.700 -0.158 0.000 2.564 98 S HA 0.813 5.283 4.470 0.000 0.000 0.274 98 S C -1.261 173.337 174.600 -0.003 0.000 1.124 98 S CA -0.890 57.272 58.200 -0.063 0.000 0.869 98 S CB 1.659 64.839 63.200 -0.033 0.000 1.105 98 S HN 0.470 nan 8.310 nan 0.000 0.472 99 L N 2.341 123.597 121.223 0.056 0.000 2.331 99 L HA 0.819 5.159 4.340 0.000 0.000 0.275 99 L C -0.007 176.933 176.870 0.117 0.000 1.022 99 L CA -0.648 54.273 54.840 0.135 0.000 0.812 99 L CB 2.077 44.249 42.059 0.188 0.000 1.257 99 L HN 1.013 nan 8.230 nan 0.000 0.435 100 S N 0.868 116.653 115.700 0.142 0.000 2.569 100 S HA 0.849 5.319 4.470 0.000 0.000 0.280 100 S C -0.858 173.828 174.600 0.143 0.000 1.111 100 S CA -0.818 57.446 58.200 0.106 0.000 0.887 100 S CB 2.167 65.395 63.200 0.047 0.000 1.095 100 S HN 0.717 nan 8.310 nan 0.000 0.476 101 A N 1.780 124.665 122.820 0.109 0.000 2.267 101 A HA 0.727 5.047 4.320 0.000 0.000 0.315 101 A C -0.225 177.429 177.584 0.116 0.000 1.297 101 A CA -0.627 51.479 52.037 0.115 0.000 0.865 101 A CB 0.329 19.372 19.000 0.072 0.000 1.165 101 A HN 0.833 nan 8.150 nan 0.000 0.513 102 E N 0.858 121.174 120.200 0.193 0.000 2.263 102 E HA 0.380 4.730 4.350 0.000 0.000 0.264 102 E C 0.692 177.434 176.600 0.238 0.000 0.923 102 E CA -0.240 56.250 56.400 0.151 0.000 0.802 102 E CB 1.535 31.252 29.700 0.028 0.000 1.228 102 E HN 0.669 nan 8.360 nan 0.000 0.417 103 T N -1.785 112.859 114.554 0.151 0.000 3.035 103 T HA 0.185 4.535 4.350 0.000 0.000 0.268 103 T C 0.602 175.410 174.700 0.180 0.000 1.109 103 T CA 0.474 62.675 62.100 0.168 0.000 1.119 103 T CB 0.093 69.008 68.868 0.078 0.000 0.900 103 T HN 0.424 nan 8.240 nan 0.000 0.503 104 A N 0.854 123.678 122.820 0.007 0.000 2.593 104 A HA 0.640 4.960 4.320 0.000 0.000 0.290 104 A C -0.977 176.269 177.584 -0.563 0.000 1.126 104 A CA -0.943 50.841 52.037 -0.422 0.000 0.695 104 A CB 0.901 19.773 19.000 -0.214 0.000 1.290 104 A HN 0.124 nan 8.150 nan 0.000 0.414 105 N N 1.498 119.701 118.700 -0.828 0.000 2.415 105 N HA 0.076 4.816 4.740 0.000 0.000 0.250 105 N C -0.734 174.766 175.510 -0.017 0.000 1.127 105 N CA -0.011 52.843 53.050 -0.326 0.000 0.945 105 N CB 0.028 38.334 38.487 -0.303 0.000 1.196 105 N HN 0.487 nan 8.380 nan 0.000 0.499 106 N N 1.480 120.349 118.700 0.281 0.000 2.320 106 N HA 0.034 4.774 4.740 0.000 0.000 0.237 106 N C -0.581 175.017 175.510 0.146 0.000 1.129 106 N CA -0.084 53.024 53.050 0.097 0.000 0.854 106 N CB 0.237 38.661 38.487 -0.106 0.000 1.083 106 N HN 0.292 nan 8.380 nan 0.000 0.504 107 S N 1.866 117.683 115.700 0.195 0.000 2.544 107 S HA -0.018 4.452 4.470 0.000 0.000 0.290 107 S C 1.400 176.053 174.600 0.089 0.000 1.276 107 S CA -0.263 58.030 58.200 0.155 0.000 1.075 107 S CB 0.375 63.641 63.200 0.111 0.000 0.849 107 S HN 0.528 nan 8.310 nan 0.000 0.494 108 N N 1.879 120.627 118.700 0.080 0.000 2.250 108 N HA 0.140 4.880 4.740 0.000 0.000 0.190 108 N C 0.997 176.531 175.510 0.040 0.000 1.116 108 N CA 0.451 53.527 53.050 0.042 0.000 0.881 108 N CB -0.389 38.110 38.487 0.019 0.000 1.006 108 N HN 0.768 nan 8.380 nan 0.000 0.491 109 G N 0.257 109.101 108.800 0.074 0.000 2.258 109 G HA2 -0.268 3.692 3.960 0.000 0.000 0.274 109 G HA3 -0.268 3.692 3.960 0.000 0.000 0.274 109 G C -0.256 174.639 174.900 -0.008 0.000 1.021 109 G CA 0.474 45.633 45.100 0.098 0.000 0.798 109 G HN 0.324 nan 8.290 nan 0.000 0.507 110 V N 0.950 120.818 119.914 -0.078 0.000 2.529 110 V HA 0.143 4.263 4.120 0.000 0.000 0.292 110 V C 0.876 176.649 176.094 -0.535 0.000 1.028 110 V CA 0.056 62.236 62.300 -0.200 0.000 1.074 110 V CB 1.429 33.184 31.823 -0.114 0.000 0.958 110 V HN 0.415 nan 8.190 nan 0.000 0.481 111 D N 5.160 125.175 120.400 -0.641 0.000 2.455 111 D HA 0.078 4.718 4.640 0.000 0.000 0.234 111 D C 1.170 177.172 176.300 -0.496 0.000 1.224 111 D CA -0.231 53.164 54.000 -1.007 0.000 0.999 111 D CB 0.475 40.984 40.800 -0.485 0.000 1.072 111 D HN 0.602 nan 8.370 nan 0.000 0.514 112 I N 0.332 120.651 120.570 -0.420 0.000 2.928 112 I HA -0.029 4.141 4.170 0.000 0.000 0.266 112 I C 1.107 177.218 176.117 -0.010 0.000 1.234 112 I CA 0.290 61.522 61.300 -0.113 0.000 1.483 112 I CB -0.059 37.927 38.000 -0.024 0.000 1.097 112 I HN 0.016 nan 8.210 nan 0.000 0.455 113 N N 1.413 120.147 118.700 0.057 0.000 2.424 113 N HA -0.001 4.739 4.740 0.000 0.000 0.178 113 N C 1.046 176.586 175.510 0.049 0.000 1.060 113 N CA 0.587 53.693 53.050 0.094 0.000 0.901 113 N CB -0.101 38.490 38.487 0.173 0.000 0.979 113 N HN 0.530 nan 8.380 nan 0.000 0.451 114 N N -0.465 118.248 118.700 0.022 0.000 2.397 114 N HA 0.117 4.857 4.740 0.000 0.000 0.190 114 N C 0.839 176.345 175.510 -0.007 0.000 1.099 114 N CA 0.330 53.389 53.050 0.015 0.000 0.876 114 N CB 1.564 40.067 38.487 0.027 0.000 1.143 114 N HN 0.094 nan 8.380 nan 0.000 0.468 115 G N 0.010 108.788 108.800 -0.037 0.000 2.921 115 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 -0.793 174.081 174.900 -0.044 0.000 1.370 115 G CA -0.279 44.798 45.100 -0.037 0.000 0.847 115 G HN 0.099 nan 8.290 nan 0.000 0.532 116 S N -1.657 114.021 115.700 -0.037 0.000 2.669 116 S HA 0.848 5.318 4.470 0.000 0.000 0.270 116 S C 0.445 175.017 174.600 -0.046 0.000 1.225 116 S CA 0.366 58.546 58.200 -0.034 0.000 0.991 116 S CB 1.260 64.446 63.200 -0.022 0.000 0.987 116 S HN 2.590 nan 8.310 nan 0.000 0.552 117 G N -0.889 107.887 108.800 -0.039 0.000 2.440 117 G HA2 0.180 4.140 3.960 0.000 0.000 0.684 117 G HA3 0.180 4.140 3.960 0.000 0.000 0.684 117 G C -1.339 173.537 174.900 -0.039 0.000 1.309 117 G CA -0.538 44.537 45.100 -0.042 0.000 0.931 117 G HN 1.315 nan 8.290 nan 0.000 0.612 118 V N 0.916 120.810 119.914 -0.033 0.000 2.407 118 V HA 0.581 4.701 4.120 0.000 0.000 0.278 118 V C 0.541 176.625 176.094 -0.017 0.000 1.037 118 V CA -0.601 61.685 62.300 -0.023 0.000 0.900 118 V CB 1.287 33.098 31.823 -0.021 0.000 0.983 118 V HN 0.992 nan 8.190 nan 0.000 0.459 119 L N 6.619 127.841 121.223 -0.001 0.000 2.290 119 L HA 0.464 4.804 4.340 0.000 0.000 0.284 119 L C -0.076 176.835 176.870 0.067 0.000 1.078 119 L CA 0.286 55.144 54.840 0.031 0.000 0.815 119 L CB 0.462 42.560 42.059 0.065 0.000 1.162 119 L HN 0.571 nan 8.230 nan 0.000 0.435 120 K N 4.836 125.290 120.400 0.090 0.000 2.323 120 K HA 0.666 4.986 4.320 0.000 0.000 0.259 120 K C -1.612 175.117 176.600 0.215 0.000 0.947 120 K CA -0.735 55.639 56.287 0.146 0.000 0.819 120 K CB 2.490 35.046 32.500 0.093 0.000 1.109 120 K HN 0.447 nan 8.250 nan 0.000 0.429 121 V N 3.697 123.772 119.914 0.268 0.000 2.612 121 V HA 0.202 4.322 4.120 0.000 0.000 0.301 121 V C -0.993 175.206 176.094 0.175 0.000 1.059 121 V CA -0.816 61.616 62.300 0.221 0.000 0.886 121 V CB 1.454 33.391 31.823 0.190 0.000 1.007 121 V HN 1.047 nan 8.190 nan 0.000 0.426 122 C N 7.122 126.398 119.300 -0.040 0.000 2.585 122 C HA 0.530 4.990 4.460 0.000 0.000 0.406 122 C C 1.137 176.113 174.990 -0.023 0.000 1.312 122 C CA 0.206 59.029 59.018 -0.326 0.000 1.924 122 C CB -0.529 26.923 27.740 -0.481 0.000 2.578 122 C HN 0.977 nan 8.230 nan 0.000 0.580 123 F N 1.699 121.585 119.950 -0.106 0.000 2.834 123 F HA 0.534 5.061 4.527 0.000 0.000 0.332 123 F C -0.031 175.745 175.800 -0.040 0.000 1.056 123 F CA -0.349 57.614 58.000 -0.062 0.000 1.178 123 F CB -0.013 38.945 39.000 -0.070 0.000 1.037 123 F HN 0.349 nan 8.300 nan 0.000 0.580 124 D N 0.861 120.958 120.400 -0.505 0.000 2.756 124 D HA 0.535 5.175 4.640 0.000 0.000 0.226 124 D C -1.181 174.954 176.300 -0.275 0.000 1.186 124 D CA -0.236 53.579 54.000 -0.308 0.000 0.845 124 D CB 3.018 43.626 40.800 -0.320 0.000 1.610 124 D HN 0.095 nan 8.370 nan 0.000 0.465 125 I N 1.738 122.183 120.570 -0.208 0.000 2.411 125 I HA 0.337 4.507 4.170 0.000 0.000 0.284 125 I C -0.661 175.318 176.117 -0.230 0.000 1.012 125 I CA -0.864 60.251 61.300 -0.308 0.000 1.119 125 I CB 1.850 39.650 38.000 -0.333 0.000 1.261 125 I HN -0.054 nan 8.210 nan 0.000 0.448 126 V N 4.929 124.706 119.914 -0.229 0.000 2.357 126 V HA 0.354 4.474 4.120 0.000 0.000 0.284 126 V C 0.206 176.210 176.094 -0.149 0.000 1.018 126 V CA -0.427 61.782 62.300 -0.151 0.000 0.841 126 V CB 1.575 33.333 31.823 -0.109 0.000 0.991 126 V HN 0.685 nan 8.190 nan 0.000 0.437 127 T N 3.997 118.478 114.554 -0.121 0.000 2.837 127 T HA 0.576 4.926 4.350 0.000 0.000 0.285 127 T C 0.365 175.025 174.700 -0.067 0.000 0.984 127 T CA -0.343 61.700 62.100 -0.096 0.000 1.049 127 T CB 1.305 70.121 68.868 -0.086 0.000 0.947 127 T HN 0.889 nan 8.240 nan 0.000 0.472 128 T N -0.495 114.028 114.554 -0.052 0.000 2.942 128 T HA 0.781 5.131 4.350 0.000 0.000 0.289 128 T C 0.369 175.053 174.700 -0.028 0.000 1.044 128 T CA -0.850 61.227 62.100 -0.038 0.000 1.023 128 T CB 1.641 70.490 68.868 -0.032 0.000 1.123 128 T HN 0.569 nan 8.240 nan 0.000 0.512 129 S N -0.167 115.520 115.700 -0.023 0.000 2.667 129 S HA 0.653 5.123 4.470 0.000 0.000 0.292 129 S C 1.617 176.209 174.600 -0.013 0.000 1.108 129 S CA -0.283 57.907 58.200 -0.017 0.000 0.992 129 S CB 0.394 63.584 63.200 -0.016 0.000 1.269 129 S HN 1.144 nan 8.310 nan 0.000 0.528 130 G N -0.241 108.553 108.800 -0.010 0.000 2.572 130 G HA2 0.098 4.058 3.960 0.000 0.000 0.216 130 G HA3 0.098 4.058 3.960 0.000 0.000 0.216 130 G C 1.165 176.060 174.900 -0.008 0.000 1.133 130 G CA 1.046 46.142 45.100 -0.008 0.000 0.791 130 G HN 0.932 nan 8.290 nan 0.000 0.538 131 T N -3.879 110.669 114.554 -0.011 0.000 2.978 131 T HA 0.524 4.874 4.350 0.000 0.000 0.248 131 T C 0.986 175.678 174.700 -0.014 0.000 1.018 131 T CA 0.963 63.057 62.100 -0.011 0.000 1.026 131 T CB 1.078 69.940 68.868 -0.010 0.000 1.032 131 T HN 0.610 nan 8.240 nan 0.000 0.485 132 G N 0.585 109.375 108.800 -0.018 0.000 2.490 132 G HA2 0.478 4.438 3.960 0.000 0.000 0.308 132 G HA3 0.478 4.438 3.960 0.000 0.000 0.308 132 G C -1.734 173.148 174.900 -0.030 0.000 1.286 132 G CA -0.427 44.658 45.100 -0.024 0.000 0.825 132 G HN 0.229 nan 8.290 nan 0.000 0.479 133 V N 1.325 121.216 119.914 -0.037 0.000 2.508 133 V HA 0.351 4.471 4.120 0.000 0.000 0.281 133 V C 1.699 177.769 176.094 -0.040 0.000 1.041 133 V CA 0.925 63.198 62.300 -0.045 0.000 1.016 133 V CB 0.815 32.604 31.823 -0.057 0.000 0.984 133 V HN 1.112 nan 8.190 nan 0.000 0.478 134 T N 0.033 114.562 114.554 -0.041 0.000 3.042 134 T HA 0.179 4.529 4.350 0.000 0.000 0.245 134 T C 0.631 175.308 174.700 -0.039 0.000 1.029 134 T CA 0.537 62.616 62.100 -0.035 0.000 1.120 134 T CB 0.305 69.155 68.868 -0.031 0.000 0.917 134 T HN 0.834 nan 8.240 nan 0.000 0.467 135 S N -0.166 115.505 115.700 -0.048 0.000 2.565 135 S HA 0.628 5.098 4.470 0.000 0.000 0.269 135 S C -1.367 173.195 174.600 -0.063 0.000 1.153 135 S CA -0.805 57.365 58.200 -0.050 0.000 0.835 135 S CB 1.938 65.110 63.200 -0.045 0.000 1.122 135 S HN 0.217 nan 8.310 nan 0.000 0.462 136 T N 1.649 116.168 114.554 -0.058 0.000 2.881 136 T HA 0.639 4.989 4.350 0.000 0.000 0.290 136 T C -1.235 173.434 174.700 -0.051 0.000 1.000 136 T CA -0.729 61.334 62.100 -0.062 0.000 0.978 136 T CB 1.609 70.445 68.868 -0.053 0.000 0.997 136 T HN 0.752 nan 8.240 nan 0.000 0.443 137 K N 3.764 124.128 120.400 -0.061 0.000 2.507 137 K HA 0.515 4.835 4.320 0.000 0.000 0.252 137 K C -2.805 173.773 176.600 -0.037 0.000 0.943 137 K CA -2.249 54.011 56.287 -0.045 0.000 0.808 137 K CB 1.805 34.274 32.500 -0.051 0.000 1.142 137 K HN 0.257 nan 8.250 nan 0.000 0.426 138 P HA 0.162 nan 4.420 nan 0.000 0.276 138 P C -0.248 177.058 177.300 0.009 0.000 1.244 138 P CA -0.572 62.536 63.100 0.013 0.000 0.801 138 P CB 0.776 32.493 31.700 0.029 0.000 1.006 139 I N 1.445 122.031 120.570 0.026 0.000 2.575 139 I HA 0.061 4.231 4.170 0.000 0.000 0.285 139 I C 0.755 176.889 176.117 0.028 0.000 1.085 139 I CA -0.532 60.786 61.300 0.030 0.000 1.403 139 I CB 0.870 38.895 38.000 0.041 0.000 1.409 139 I HN 0.085 nan 8.210 nan 0.000 0.557 140 V N 6.776 126.702 119.914 0.020 0.000 2.673 140 V HA -0.055 4.065 4.120 0.000 0.000 0.303 140 V C 0.565 176.665 176.094 0.009 0.000 1.046 140 V CA -0.218 62.088 62.300 0.010 0.000 1.126 140 V CB 0.114 31.942 31.823 0.009 0.000 0.934 140 V HN 0.678 nan 8.190 nan 0.000 0.487 141 Q N 2.855 122.653 119.800 -0.003 0.000 2.390 141 Q HA 0.295 4.635 4.340 0.000 0.000 0.249 141 Q C -0.212 175.781 176.000 -0.011 0.000 0.996 141 Q CA -0.237 55.560 55.803 -0.010 0.000 0.899 141 Q CB 0.970 29.692 28.738 -0.027 0.000 1.216 141 Q HN 0.786 nan 8.270 nan 0.000 0.465 142 T N 1.656 116.207 114.554 -0.006 0.000 2.780 142 T HA 0.264 4.614 4.350 0.000 0.000 0.294 142 T C 0.004 174.697 174.700 -0.012 0.000 0.949 142 T CA -0.332 61.764 62.100 -0.006 0.000 1.074 142 T CB 0.767 69.636 68.868 0.001 0.000 0.910 142 T HN 0.297 nan 8.240 nan 0.000 0.501 143 S N 2.779 118.472 115.700 -0.012 0.000 2.566 143 S HA 0.406 4.876 4.470 0.000 0.000 0.324 143 S C 0.055 174.648 174.600 -0.011 0.000 1.081 143 S CA -0.825 57.367 58.200 -0.015 0.000 1.105 143 S CB 1.010 64.201 63.200 -0.015 0.000 0.981 143 S HN 0.673 nan 8.310 nan 0.000 0.464 144 T N 4.973 119.520 114.554 -0.012 0.000 2.743 144 T HA 0.544 4.894 4.350 0.000 0.000 0.292 144 T C -0.271 174.423 174.700 -0.009 0.000 0.972 144 T CA -0.345 61.749 62.100 -0.009 0.000 0.967 144 T CB -0.033 68.830 68.868 -0.008 0.000 0.926 144 T HN 0.371 nan 8.240 nan 0.000 0.459 145 L N 2.207 123.425 121.223 -0.007 0.000 2.354 145 L HA 0.519 4.859 4.340 0.000 0.000 0.264 145 L C 1.040 177.908 176.870 -0.004 0.000 1.008 145 L CA -0.985 53.852 54.840 -0.006 0.000 0.819 145 L CB 1.891 43.946 42.059 -0.007 0.000 1.339 145 L HN 0.394 nan 8.230 nan 0.000 0.420 146 D N -0.091 120.307 120.400 -0.004 0.000 2.197 146 D HA 0.001 4.641 4.640 0.000 0.000 0.212 146 D C 0.236 176.534 176.300 -0.003 0.000 0.963 146 D CA 0.945 54.944 54.000 -0.002 0.000 0.864 146 D CB 0.727 41.526 40.800 -0.001 0.000 1.009 146 D HN 0.343 nan 8.370 nan 0.000 0.479 147 S N -0.906 114.791 115.700 -0.004 0.000 2.543 147 S HA 0.594 5.064 4.470 0.000 0.000 0.271 147 S C -1.414 173.182 174.600 -0.006 0.000 1.148 147 S CA -0.767 57.429 58.200 -0.005 0.000 0.914 147 S CB 0.570 63.767 63.200 -0.005 0.000 1.096 147 S HN 0.092 nan 8.310 nan 0.000 0.471 148 I N 3.131 123.697 120.570 -0.008 0.000 2.436 148 I HA 0.423 4.593 4.170 0.000 0.000 0.289 148 I C -0.212 175.899 176.117 -0.010 0.000 1.010 148 I CA -0.604 60.691 61.300 -0.009 0.000 1.098 148 I CB 2.143 40.138 38.000 -0.009 0.000 1.266 148 I HN 0.560 nan 8.210 nan 0.000 0.434 149 S N 6.311 122.006 115.700 -0.009 0.000 2.461 149 S HA 0.631 5.101 4.470 0.000 0.000 0.322 149 S C -0.950 173.644 174.600 -0.010 0.000 1.063 149 S CA -0.447 57.747 58.200 -0.010 0.000 1.120 149 S CB 0.902 64.096 63.200 -0.009 0.000 0.968 149 S HN 0.442 nan 8.310 nan 0.000 0.467 150 V N 5.283 125.190 119.914 -0.011 0.000 2.962 150 V HA 0.547 4.667 4.120 0.000 0.000 0.313 150 V C -0.042 176.044 176.094 -0.012 0.000 1.099 150 V CA -0.726 61.568 62.300 -0.011 0.000 0.971 150 V CB 2.276 34.093 31.823 -0.011 0.000 1.028 150 V HN 0.950 nan 8.190 nan 0.000 0.430 151 N N 1.829 120.522 118.700 -0.011 0.000 2.240 151 N HA 0.153 4.893 4.740 0.000 0.000 0.187 151 N C -0.254 175.249 175.510 -0.012 0.000 1.042 151 N CA 0.798 53.841 53.050 -0.011 0.000 0.861 151 N CB 0.222 38.703 38.487 -0.010 0.000 1.026 151 N HN 0.718 nan 8.380 nan 0.000 0.441 152 D N -0.082 120.312 120.400 -0.011 0.000 2.601 152 D HA 0.352 4.992 4.640 0.000 0.000 0.230 152 D C -0.733 175.561 176.300 -0.010 0.000 1.106 152 D CA -0.303 53.691 54.000 -0.010 0.000 0.873 152 D CB 2.988 43.783 40.800 -0.009 0.000 1.515 152 D HN -0.047 nan 8.370 nan 0.000 0.468 153 M N 0.718 120.312 119.600 -0.010 0.000 2.378 153 M HA 0.299 4.779 4.480 0.000 0.000 0.289 153 M C -1.815 174.480 176.300 -0.008 0.000 1.136 153 M CA -0.264 55.031 55.300 -0.009 0.000 0.917 153 M CB 2.387 34.981 32.600 -0.010 0.000 1.669 153 M HN 0.145 nan 8.290 nan 0.000 0.461 154 T N 3.680 118.229 114.554 -0.008 0.000 2.815 154 T HA 0.535 4.885 4.350 0.000 0.000 0.289 154 T C -0.908 173.787 174.700 -0.008 0.000 1.000 154 T CA -0.497 61.598 62.100 -0.007 0.000 0.958 154 T CB 1.223 70.086 68.868 -0.007 0.000 0.944 154 T HN 0.447 nan 8.240 nan 0.000 0.442 155 V N 3.635 123.545 119.914 -0.007 0.000 2.370 155 V HA 0.299 4.419 4.120 0.000 0.000 0.279 155 V C 1.328 177.418 176.094 -0.006 0.000 1.029 155 V CA -0.387 61.909 62.300 -0.006 0.000 0.870 155 V CB 1.472 33.291 31.823 -0.006 0.000 0.984 155 V HN 1.066 nan 8.190 nan 0.000 0.451 156 S N 3.020 118.716 115.700 -0.007 0.000 2.470 156 S HA 0.129 4.599 4.470 0.000 0.000 0.222 156 S C 1.273 175.870 174.600 -0.005 0.000 1.024 156 S CA 0.479 58.675 58.200 -0.006 0.000 0.931 156 S CB 0.307 63.503 63.200 -0.008 0.000 0.791 156 S HN 0.804 nan 8.310 nan 0.000 0.513 157 G N 0.926 109.723 108.800 -0.005 0.000 2.992 157 G HA2 0.603 4.563 3.960 0.000 0.000 0.201 157 G HA3 0.603 4.563 3.960 0.000 0.000 0.201 157 G C -0.487 174.412 174.900 -0.002 0.000 2.057 157 G CA -0.120 44.978 45.100 -0.003 0.000 0.800 157 G HN 0.470 nan 8.290 nan 0.000 0.700 158 S N -0.841 114.858 115.700 -0.002 0.000 2.533 158 S HA 0.456 4.926 4.470 0.000 0.000 0.271 158 S C -1.059 173.540 174.600 -0.001 0.000 1.143 158 S CA -0.432 57.767 58.200 -0.001 0.000 0.891 158 S CB 1.772 64.972 63.200 0.001 0.000 1.105 158 S HN 0.395 nan 8.310 nan 0.000 0.468 159 I N 2.213 122.782 120.570 -0.001 0.000 2.342 159 I HA 0.283 4.453 4.170 0.000 0.000 0.291 159 I C -0.259 175.857 176.117 -0.001 0.000 1.010 159 I CA -0.340 60.959 61.300 -0.002 0.000 1.308 159 I CB 0.935 38.933 38.000 -0.003 0.000 1.400 159 I HN 0.557 nan 8.210 nan 0.000 0.488 160 D N 6.757 127.156 120.400 -0.000 0.000 2.359 160 D HA 0.416 5.056 4.640 0.000 0.000 0.230 160 D C -0.551 175.748 176.300 -0.001 0.000 1.118 160 D CA -0.393 53.607 54.000 0.001 0.000 0.844 160 D CB 1.099 41.900 40.800 0.003 0.000 1.059 160 D HN 0.304 nan 8.370 nan 0.000 0.493 161 V N 1.820 121.733 119.914 -0.002 0.000 2.850 161 V HA 0.774 4.894 4.120 0.000 0.000 0.315 161 V C -2.376 173.714 176.094 -0.005 0.000 1.064 161 V CA -2.106 60.191 62.300 -0.005 0.000 0.979 161 V CB 1.089 32.907 31.823 -0.008 0.000 1.039 161 V HN 0.420 nan 8.190 nan 0.000 0.452 162 P HA 0.372 nan 4.420 nan 0.000 0.268 162 P C -0.909 176.384 177.300 -0.011 0.000 1.205 162 P CA -0.000 63.094 63.100 -0.008 0.000 0.771 162 P CB 0.768 32.460 31.700 -0.014 0.000 0.858 163 V N 3.647 123.562 119.914 0.002 0.000 2.588 163 V HA 0.363 4.483 4.120 0.000 0.000 0.304 163 V C -0.125 175.991 176.094 0.036 0.000 1.042 163 V CA -0.528 61.780 62.300 0.013 0.000 0.877 163 V CB 1.628 33.465 31.823 0.023 0.000 0.996 163 V HN 0.474 nan 8.190 nan 0.000 0.425 164 Q N 2.085 121.920 119.800 0.057 0.000 2.356 164 Q HA 0.689 5.029 4.340 0.000 0.000 0.270 164 Q C -0.628 175.575 176.000 0.337 0.000 1.058 164 Q CA -0.607 55.289 55.803 0.156 0.000 0.802 164 Q CB 2.910 31.696 28.738 0.080 0.000 1.303 164 Q HN 0.947 nan 8.270 nan 0.000 0.444 165 T N -0.520 114.220 114.554 0.309 0.000 2.887 165 T HA 0.789 5.139 4.350 0.000 0.000 0.288 165 T C -1.009 173.717 174.700 0.044 0.000 1.021 165 T CA -0.824 61.398 62.100 0.204 0.000 1.000 165 T CB 1.524 70.449 68.868 0.095 0.000 1.034 165 T HN 0.391 nan 8.240 nan 0.000 0.467 166 L N 1.215 122.305 121.223 -0.222 0.000 2.526 166 L HA 0.659 4.999 4.340 0.000 0.000 0.263 166 L C -0.944 175.790 176.870 -0.227 0.000 0.943 166 L CA -0.142 54.476 54.840 -0.370 0.000 0.859 166 L CB 2.488 43.961 42.059 -0.976 0.000 1.313 166 L HN 0.929 nan 8.230 nan 0.000 0.406 167 T N 4.094 118.579 114.554 -0.116 0.000 2.771 167 T HA 0.675 5.025 4.350 0.000 0.000 0.281 167 T C -0.777 173.906 174.700 -0.028 0.000 0.982 167 T CA -0.361 61.713 62.100 -0.043 0.000 0.978 167 T CB 1.352 70.212 68.868 -0.012 0.000 0.930 167 T HN 0.359 nan 8.240 nan 0.000 0.447 168 V N 3.808 123.727 119.914 0.008 0.000 2.409 168 V HA 0.333 4.453 4.120 0.000 0.000 0.291 168 V C 0.047 176.187 176.094 0.078 0.000 1.020 168 V CA -0.891 61.433 62.300 0.040 0.000 0.848 168 V CB 1.724 33.577 31.823 0.049 0.000 0.990 168 V HN 0.753 nan 8.190 nan 0.000 0.430 169 E N 3.526 123.769 120.200 0.071 0.000 1.932 169 E HA 0.310 4.660 4.350 0.000 0.000 0.259 169 E C 1.131 177.785 176.600 0.090 0.000 1.099 169 E CA -0.087 56.358 56.400 0.075 0.000 0.970 169 E CB 1.305 31.037 29.700 0.052 0.000 1.143 169 E HN 0.786 nan 8.360 nan 0.000 0.441 170 A N 2.394 125.279 122.820 0.108 0.000 2.024 170 A HA 0.105 4.425 4.320 0.000 0.000 0.220 170 A C 1.166 178.810 177.584 0.100 0.000 1.164 170 A CA 1.250 53.360 52.037 0.122 0.000 0.643 170 A CB -0.256 18.829 19.000 0.142 0.000 0.806 170 A HN 0.680 nan 8.150 nan 0.000 0.451 171 G N -2.126 106.711 108.800 0.062 0.000 2.570 171 G HA2 0.077 4.037 3.960 0.000 0.000 0.686 171 G HA3 0.077 4.037 3.960 0.000 0.000 0.686 171 G C -0.072 174.809 174.900 -0.032 0.000 1.257 171 G CA -0.195 44.921 45.100 0.026 0.000 0.846 171 G HN 0.803 nan 8.290 nan 0.000 0.627 172 N N -0.839 117.819 118.700 -0.070 0.000 2.753 172 N HA -0.233 4.507 4.740 0.000 0.000 0.251 172 N C 1.662 177.090 175.510 -0.137 0.000 1.097 172 N CA 2.722 55.687 53.050 -0.143 0.000 0.786 172 N CB -1.097 37.243 38.487 -0.246 0.000 1.137 172 N HN 2.680 nan 8.380 nan 0.000 0.566 173 G N -0.567 108.190 108.800 -0.071 0.000 2.195 173 G HA2 -0.308 3.652 3.960 0.000 0.000 0.246 173 G HA3 -0.308 3.652 3.960 0.000 0.000 0.246 173 G C -0.061 174.836 174.900 -0.006 0.000 0.984 173 G CA 0.337 45.413 45.100 -0.041 0.000 0.633 173 G HN 0.413 nan 8.290 nan 0.000 0.525 174 L N 1.295 122.511 121.223 -0.011 0.000 2.367 174 L HA 0.695 5.035 4.340 0.000 0.000 0.275 174 L C 0.255 177.203 176.870 0.129 0.000 1.129 174 L CA -0.019 54.855 54.840 0.056 0.000 0.839 174 L CB 1.299 43.385 42.059 0.046 0.000 1.133 174 L HN 0.361 nan 8.230 nan 0.000 0.453 175 Q N 4.897 124.820 119.800 0.205 0.000 2.353 175 Q HA 0.580 4.920 4.340 0.000 0.000 0.268 175 Q C -1.916 174.265 176.000 0.301 0.000 1.045 175 Q CA -0.739 55.199 55.803 0.226 0.000 0.811 175 Q CB 1.569 30.441 28.738 0.223 0.000 1.305 175 Q HN 0.722 nan 8.270 nan 0.000 0.447 176 L N 2.700 124.059 121.223 0.226 0.000 2.341 176 L HA 0.490 4.830 4.340 0.000 0.000 0.278 176 L C -0.501 176.441 176.870 0.120 0.000 1.005 176 L CA -0.872 54.071 54.840 0.172 0.000 0.818 176 L CB 1.916 44.051 42.059 0.127 0.000 1.259 176 L HN 0.534 nan 8.230 nan 0.000 0.418 177 Q N 4.064 123.936 119.800 0.121 0.000 2.381 177 Q HA 0.450 4.790 4.340 0.000 0.000 0.263 177 Q C -1.598 174.416 176.000 0.024 0.000 1.030 177 Q CA -0.728 55.133 55.803 0.095 0.000 0.772 177 Q CB 1.621 30.486 28.738 0.213 0.000 1.232 177 Q HN 0.523 nan 8.270 nan 0.000 0.476 178 L N 2.580 123.780 121.223 -0.038 0.000 2.295 178 L HA 0.535 4.875 4.340 0.000 0.000 0.285 178 L C 0.184 177.114 176.870 0.101 0.000 1.035 178 L CA -0.142 54.697 54.840 -0.002 0.000 0.806 178 L CB 1.886 43.902 42.059 -0.071 0.000 1.214 178 L HN 0.377 nan 8.230 nan 0.000 0.426 179 T N 2.721 117.362 114.554 0.146 0.000 2.815 179 T HA 0.368 4.718 4.350 0.000 0.000 0.289 179 T C -0.519 174.260 174.700 0.130 0.000 1.000 179 T CA -0.728 61.468 62.100 0.162 0.000 0.958 179 T CB 1.129 70.040 68.868 0.071 0.000 0.944 179 T HN 0.418 nan 8.240 nan 0.000 0.442 180 K N 3.325 123.810 120.400 0.141 0.000 2.274 180 K HA 0.483 4.803 4.320 0.000 0.000 0.262 180 K C -0.835 175.723 176.600 -0.071 0.000 0.961 180 K CA -0.752 55.491 56.287 -0.074 0.000 0.833 180 K CB 0.767 33.027 32.500 -0.399 0.000 1.102 180 K HN 0.423 nan 8.250 nan 0.000 0.436 181 K N 2.889 123.248 120.400 -0.068 0.000 2.324 181 K HA 0.169 4.489 4.320 0.000 0.000 0.253 181 K C -0.252 176.323 176.600 -0.041 0.000 0.932 181 K CA -0.858 55.404 56.287 -0.041 0.000 0.799 181 K CB 1.433 33.921 32.500 -0.020 0.000 1.154 181 K HN 0.806 nan 8.250 nan 0.000 0.425 182 N N 1.739 120.418 118.700 -0.036 0.000 2.753 182 N HA -0.271 4.469 4.740 0.000 0.000 0.251 182 N C -0.276 175.206 175.510 -0.047 0.000 1.097 182 N CA 1.379 54.410 53.050 -0.032 0.000 0.786 182 N CB -1.158 37.319 38.487 -0.017 0.000 1.137 182 N HN 0.970 nan 8.380 nan 0.000 0.566 183 N N -1.853 116.800 118.700 -0.079 0.000 2.753 183 N HA -0.240 4.500 4.740 0.000 0.000 0.251 183 N C 0.034 175.494 175.510 -0.083 0.000 1.097 183 N CA 1.864 54.849 53.050 -0.108 0.000 0.786 183 N CB -1.034 37.405 38.487 -0.080 0.000 1.137 183 N HN 0.754 nan 8.380 nan 0.000 0.566 184 D N -1.452 118.917 120.400 -0.052 0.000 3.081 184 D HA 0.186 4.826 4.640 0.000 0.000 0.243 184 D C -0.226 176.105 176.300 0.051 0.000 1.388 184 D CA -0.015 53.994 54.000 0.015 0.000 1.245 184 D CB -0.082 40.735 40.800 0.029 0.000 1.319 184 D HN 0.134 nan 8.370 nan 0.000 0.377 185 L N 2.547 123.802 121.223 0.053 0.000 2.361 185 L HA 0.465 4.806 4.340 0.000 0.000 0.278 185 L C -1.048 175.712 176.870 -0.183 0.000 1.113 185 L CA -0.153 54.677 54.840 -0.017 0.000 0.849 185 L CB 1.117 43.199 42.059 0.037 0.000 1.155 185 L HN -0.076 nan 8.230 nan 0.000 0.452 186 V N 6.889 126.567 119.914 -0.393 0.000 2.495 186 V HA 0.482 4.602 4.120 0.000 0.000 0.298 186 V C 0.026 175.894 176.094 -0.377 0.000 1.031 186 V CA -0.546 61.480 62.300 -0.455 0.000 0.871 186 V CB 1.711 33.021 31.823 -0.856 0.000 0.988 186 V HN 0.590 nan 8.190 nan 0.000 0.432 187 I N 4.498 124.955 120.570 -0.188 0.000 2.389 187 I HA 0.435 4.605 4.170 0.000 0.000 0.288 187 I C -0.617 175.440 176.117 -0.100 0.000 0.999 187 I CA -0.749 60.469 61.300 -0.137 0.000 1.129 187 I CB 2.019 39.960 38.000 -0.098 0.000 1.288 187 I HN 0.286 nan 8.210 nan 0.000 0.444 188 V N 7.174 127.009 119.914 -0.132 0.000 2.394 188 V HA 0.419 4.539 4.120 0.000 0.000 0.282 188 V C 0.115 175.990 176.094 -0.365 0.000 1.031 188 V CA -0.596 61.581 62.300 -0.206 0.000 0.881 188 V CB 1.404 33.095 31.823 -0.221 0.000 0.982 188 V HN 0.656 nan 8.190 nan 0.000 0.451 189 R N 4.079 124.410 120.500 -0.282 0.000 2.343 189 R HA 0.537 4.877 4.340 0.000 0.000 0.320 189 R C -1.267 174.800 176.300 -0.389 0.000 0.956 189 R CA -0.393 55.523 56.100 -0.307 0.000 0.836 189 R CB 1.325 31.602 30.300 -0.039 0.000 1.151 189 R HN 0.500 nan 8.270 nan 0.000 0.450 190 F N 3.148 122.920 119.950 -0.296 0.000 2.412 190 F HA 0.408 4.935 4.527 0.000 0.000 0.348 190 F C 0.202 175.652 175.800 -0.584 0.000 1.102 190 F CA 0.018 57.894 58.000 -0.206 0.000 1.196 190 F CB 0.466 39.481 39.000 0.024 0.000 1.144 190 F HN 0.318 nan 8.300 nan 0.000 0.541 191 F N -0.227 119.908 119.950 0.308 0.000 2.726 191 F HA 0.756 5.283 4.527 0.000 0.000 0.324 191 F C 0.619 176.510 175.800 0.152 0.000 1.140 191 F CA -0.691 57.422 58.000 0.188 0.000 0.964 191 F CB 1.113 40.186 39.000 0.122 0.000 1.399 191 F HN 0.722 nan 8.300 nan 0.000 0.491 192 G N 0.573 109.571 108.800 0.331 0.000 2.632 192 G HA2 0.124 4.084 3.960 0.000 0.000 0.224 192 G HA3 0.124 4.084 3.960 0.000 0.000 0.224 192 G C -1.188 173.788 174.900 0.125 0.000 1.341 192 G CA -0.467 44.740 45.100 0.179 0.000 0.880 192 G HN 0.938 nan 8.290 nan 0.000 0.566 193 S N -1.138 114.597 115.700 0.058 0.000 2.614 193 S HA 0.588 5.058 4.470 0.000 0.000 0.275 193 S C -0.158 174.410 174.600 -0.053 0.000 1.161 193 S CA -0.297 57.916 58.200 0.022 0.000 0.969 193 S CB 1.998 65.210 63.200 0.020 0.000 1.059 193 S HN 1.207 nan 8.310 nan 0.000 0.482 194 V N 3.382 123.234 119.914 -0.104 0.000 2.509 194 V HA 0.827 4.947 4.120 0.000 0.000 0.284 194 V C 0.238 176.172 176.094 -0.267 0.000 1.047 194 V CA -0.303 61.846 62.300 -0.252 0.000 0.952 194 V CB 1.306 32.847 31.823 -0.471 0.000 0.988 194 V HN 1.026 nan 8.190 nan 0.000 0.469 195 S N 2.045 117.566 115.700 -0.299 0.000 2.570 195 S HA 0.518 4.988 4.470 0.000 0.000 0.270 195 S C -0.523 173.899 174.600 -0.297 0.000 1.149 195 S CA -0.847 57.192 58.200 -0.268 0.000 0.837 195 S CB 1.176 64.266 63.200 -0.183 0.000 1.124 195 S HN 0.879 nan 8.310 nan 0.000 0.465 196 N N -0.542 117.993 118.700 -0.275 0.000 2.696 196 N HA -0.179 4.561 4.740 0.000 0.000 0.256 196 N C -1.095 174.207 175.510 -0.347 0.000 1.031 196 N CA 0.899 53.786 53.050 -0.272 0.000 0.730 196 N CB -1.378 36.982 38.487 -0.211 0.000 0.894 196 N HN 0.754 nan 8.380 nan 0.000 0.544 197 I N -0.125 120.187 120.570 -0.430 0.000 2.894 197 I HA 0.365 4.535 4.170 0.000 0.000 0.302 197 I C -1.062 174.800 176.117 -0.424 0.000 1.188 197 I CA -0.446 60.548 61.300 -0.510 0.000 1.014 197 I CB 2.042 39.567 38.000 -0.790 0.000 1.242 197 I HN 0.115 nan 8.210 nan 0.000 0.430 198 Q N 4.376 123.964 119.800 -0.354 0.000 2.387 198 Q HA 0.473 4.813 4.340 0.000 0.000 0.273 198 Q C -1.107 175.016 176.000 0.206 0.000 1.089 198 Q CA -1.186 54.525 55.803 -0.153 0.000 0.824 198 Q CB 2.066 30.542 28.738 -0.437 0.000 1.367 198 Q HN 0.524 nan 8.270 nan 0.000 0.443 199 K N -0.195 120.360 120.400 0.259 0.000 2.484 199 K HA 0.237 4.557 4.320 0.000 0.000 0.280 199 K C 0.625 177.150 176.600 -0.125 0.000 1.013 199 K CA 0.689 57.056 56.287 0.133 0.000 1.029 199 K CB 0.064 32.693 32.500 0.214 0.000 0.902 199 K HN 0.834 nan 8.250 nan 0.000 0.481 200 G N 2.224 110.451 108.800 -0.954 0.000 2.199 200 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 200 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 200 G C -0.678 173.910 174.900 -0.521 0.000 0.982 200 G CA -0.002 44.400 45.100 -1.164 0.000 0.632 200 G HN 0.684 nan 8.290 nan 0.000 0.529 201 W N 1.152 122.239 121.300 -0.356 0.000 2.316 201 W HA 0.619 5.279 4.660 0.000 0.000 0.321 201 W C 0.628 177.056 176.519 -0.151 0.000 1.203 201 W CA -0.755 56.480 57.345 -0.184 0.000 1.214 201 W CB 0.419 29.808 29.460 -0.120 0.000 1.169 201 W HN 0.249 nan 8.180 nan 0.000 0.561 202 N N 2.652 121.392 118.700 0.067 0.000 2.513 202 N HA 0.095 4.835 4.740 0.000 0.000 0.268 202 N C -0.002 175.580 175.510 0.121 0.000 1.180 202 N CA -0.374 52.703 53.050 0.045 0.000 0.948 202 N CB 0.415 38.930 38.487 0.047 0.000 1.083 202 N HN 0.126 nan 8.380 nan 0.000 0.455 203 M N 2.053 121.704 119.600 0.086 0.000 2.238 203 M HA 0.017 4.497 4.480 0.000 0.000 0.347 203 M C 1.403 177.778 176.300 0.126 0.000 1.173 203 M CA 0.145 55.494 55.300 0.082 0.000 1.147 203 M CB 0.631 33.277 32.600 0.076 0.000 1.547 203 M HN 0.721 nan 8.290 nan 0.000 0.455 204 S N 0.809 116.562 115.700 0.087 0.000 2.603 204 S HA 0.077 4.547 4.470 0.000 0.000 0.229 204 S C 0.909 175.573 174.600 0.107 0.000 0.972 204 S CA 0.317 58.575 58.200 0.097 0.000 0.935 204 S CB -0.391 62.833 63.200 0.041 0.000 0.769 204 S HN 0.840 nan 8.310 nan 0.000 0.536 205 G N 0.728 109.606 108.800 0.129 0.000 2.940 205 G HA2 0.498 4.458 3.960 0.000 0.000 0.164 205 G HA3 0.498 4.458 3.960 0.000 0.000 0.164 205 G C -0.636 174.385 174.900 0.201 0.000 1.326 205 G CA -0.591 44.584 45.100 0.125 0.000 1.020 205 G HN 0.286 nan 8.290 nan 0.000 0.586 206 T N 0.972 115.628 114.554 0.170 0.000 2.916 206 T HA 0.176 4.526 4.350 0.000 0.000 0.303 206 T C -0.669 174.242 174.700 0.352 0.000 1.025 206 T CA 0.188 62.405 62.100 0.196 0.000 1.142 206 T CB 0.514 69.451 68.868 0.115 0.000 0.947 206 T HN 0.258 nan 8.240 nan 0.000 0.544 207 W N 1.933 123.257 121.300 0.039 0.000 2.215 207 W HA 0.419 5.079 4.660 0.000 0.000 0.342 207 W C -0.156 176.394 176.519 0.051 0.000 1.237 207 W CA -1.317 56.058 57.345 0.049 0.000 1.283 207 W CB 0.086 29.575 29.460 0.047 0.000 1.131 207 W HN 0.292 nan 8.180 nan 0.000 0.606 208 V N 3.650 123.712 119.914 0.246 0.000 2.585 208 V HA -0.098 4.022 4.120 0.000 0.000 0.296 208 V C 0.215 176.435 176.094 0.211 0.000 1.035 208 V CA -0.292 62.113 62.300 0.174 0.000 1.084 208 V CB -0.277 31.633 31.823 0.146 0.000 0.953 208 V HN 0.299 nan 8.190 nan 0.000 0.483 209 D N 3.365 123.872 120.400 0.178 0.000 2.472 209 D HA 0.033 4.673 4.640 0.000 0.000 0.237 209 D C 1.213 177.667 176.300 0.256 0.000 1.141 209 D CA 0.078 54.200 54.000 0.203 0.000 0.875 209 D CB 0.431 41.344 40.800 0.188 0.000 1.192 209 D HN 0.472 nan 8.370 nan 0.000 0.450 210 R N 2.549 123.171 120.500 0.203 0.000 2.134 210 R HA -0.181 4.159 4.340 0.000 0.000 0.248 210 R C -0.904 175.502 176.300 0.177 0.000 1.143 210 R CA 1.581 57.785 56.100 0.174 0.000 0.957 210 R CB -0.787 29.590 30.300 0.128 0.000 0.867 210 R HN 0.383 nan 8.270 nan 0.000 0.441 211 P HA -0.101 nan 4.420 nan 0.000 0.228 211 P C 0.206 177.493 177.300 -0.022 0.000 1.151 211 P CA 1.237 64.382 63.100 0.076 0.000 0.770 211 P CB 0.055 31.789 31.700 0.057 0.000 0.786 212 F N -1.476 118.542 119.950 0.112 0.000 2.678 212 F HA 0.201 4.728 4.527 0.000 0.000 0.305 212 F C 1.196 177.126 175.800 0.217 0.000 1.090 212 F CA -0.404 57.688 58.000 0.155 0.000 1.272 212 F CB 0.133 39.222 39.000 0.149 0.000 1.060 212 F HN -0.390 nan 8.300 nan 0.000 0.576 213 R N 2.751 123.427 120.500 0.292 0.000 2.442 213 R HA 0.142 4.482 4.340 0.000 0.000 0.291 213 R C -2.339 174.071 176.300 0.183 0.000 1.069 213 R CA -1.452 54.770 56.100 0.203 0.000 1.022 213 R CB -0.178 30.212 30.300 0.151 0.000 0.976 213 R HN -0.065 nan 8.270 nan 0.000 0.443 214 P HA 0.081 nan 4.420 nan 0.000 0.276 214 P C -0.294 177.054 177.300 0.081 0.000 1.252 214 P CA -0.224 62.957 63.100 0.135 0.000 0.802 214 P CB 1.128 32.829 31.700 0.002 0.000 1.035 215 A N 1.168 124.041 122.820 0.088 0.000 1.968 215 A HA 0.293 4.613 4.320 0.000 0.000 0.217 215 A C 1.186 178.794 177.584 0.040 0.000 1.169 215 A CA 1.541 53.614 52.037 0.060 0.000 0.638 215 A CB -0.796 18.239 19.000 0.059 0.000 0.812 215 A HN 0.744 nan 8.150 nan 0.000 0.446 216 A N -1.385 121.456 122.820 0.036 0.000 2.413 216 A HA 0.582 4.902 4.320 0.000 0.000 0.307 216 A C -0.172 177.404 177.584 -0.014 0.000 1.087 216 A CA -0.321 51.725 52.037 0.015 0.000 0.750 216 A CB 0.818 19.832 19.000 0.023 0.000 1.296 216 A HN 0.897 nan 8.150 nan 0.000 0.423 217 V N 1.883 121.784 119.914 -0.023 0.000 2.644 217 V HA 0.141 4.261 4.120 0.000 0.000 0.305 217 V C -0.590 175.468 176.094 -0.059 0.000 1.053 217 V CA 0.717 62.993 62.300 -0.041 0.000 1.186 217 V CB 0.511 32.326 31.823 -0.014 0.000 0.895 217 V HN 0.769 nan 8.190 nan 0.000 0.490 218 Q N 4.991 124.725 119.800 -0.111 0.000 2.333 218 Q HA 0.432 4.772 4.340 0.000 0.000 0.268 218 Q C -0.607 175.362 176.000 -0.052 0.000 1.007 218 Q CA -0.226 55.499 55.803 -0.129 0.000 0.810 218 Q CB 1.899 30.435 28.738 -0.337 0.000 1.264 218 Q HN 0.782 nan 8.270 nan 0.000 0.452 219 S N 3.399 119.093 115.700 -0.011 0.000 2.430 219 S HA 0.494 4.964 4.470 0.000 0.000 0.289 219 S C 0.052 174.680 174.600 0.047 0.000 1.143 219 S CA -0.508 57.731 58.200 0.065 0.000 1.067 219 S CB 0.276 63.416 63.200 -0.099 0.000 0.964 219 S HN 0.352 nan 8.310 nan 0.000 0.485 220 L N 3.757 125.075 121.223 0.158 0.000 2.298 220 L HA 0.484 4.824 4.340 0.000 0.000 0.284 220 L C -0.401 176.560 176.870 0.151 0.000 1.013 220 L CA -0.974 53.966 54.840 0.166 0.000 0.824 220 L CB 1.326 43.536 42.059 0.252 0.000 1.221 220 L HN 0.294 nan 8.230 nan 0.000 0.418 221 V N 2.403 122.320 119.914 0.004 0.000 2.555 221 V HA 0.543 4.663 4.120 0.000 0.000 0.286 221 V C 0.829 176.756 176.094 -0.280 0.000 1.044 221 V CA -0.086 62.106 62.300 -0.180 0.000 1.026 221 V CB 1.041 32.766 31.823 -0.164 0.000 0.981 221 V HN 0.906 nan 8.190 nan 0.000 0.480 222 G N 2.483 110.701 108.800 -0.971 0.000 2.630 222 G HA2 0.584 4.544 3.960 0.000 0.000 0.296 222 G HA3 0.584 4.544 3.960 0.000 0.000 0.296 222 G C -1.491 172.814 174.900 -0.991 0.000 1.285 222 G CA -0.461 43.868 45.100 -1.285 0.000 0.958 222 G HN 0.747 nan 8.290 nan 0.000 0.479 223 H N -0.025 118.731 119.070 -0.523 0.000 2.679 223 H HA 0.443 4.999 4.556 0.000 0.000 0.360 223 H C -1.194 174.097 175.328 -0.062 0.000 1.105 223 H CA -0.614 55.287 56.048 -0.244 0.000 1.196 223 H CB 1.771 31.472 29.762 -0.102 0.000 1.636 223 H HN 0.197 nan 8.280 nan 0.000 0.531 224 F N 2.614 122.314 119.950 -0.415 0.000 2.438 224 F HA 0.282 4.809 4.527 0.000 0.000 0.360 224 F C 1.070 176.664 175.800 -0.343 0.000 1.118 224 F CA -0.354 57.506 58.000 -0.233 0.000 1.164 224 F CB 0.560 39.488 39.000 -0.121 0.000 1.131 224 F HN 0.538 nan 8.300 nan 0.000 0.527 225 A N 3.081 125.969 122.820 0.113 0.000 2.561 225 A HA 0.390 4.710 4.320 0.000 0.000 0.251 225 A C 1.364 179.022 177.584 0.122 0.000 1.062 225 A CA 0.612 52.739 52.037 0.150 0.000 0.761 225 A CB -0.859 18.235 19.000 0.157 0.000 0.986 225 A HN 1.598 nan 8.150 nan 0.000 0.510 226 G N 2.391 111.283 108.800 0.153 0.000 2.148 226 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 226 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 226 G C 0.296 175.259 174.900 0.105 0.000 0.981 226 G CA 0.730 45.902 45.100 0.120 0.000 0.670 226 G HN 0.978 nan 8.290 nan 0.000 0.528 227 R N -1.064 119.501 120.500 0.108 0.000 2.930 227 R HA 0.542 4.882 4.340 0.000 0.000 0.257 227 R C -0.468 175.939 176.300 0.177 0.000 1.107 227 R CA -0.895 55.258 56.100 0.088 0.000 0.999 227 R CB 0.793 31.119 30.300 0.043 0.000 1.209 227 R HN -0.039 nan 8.270 nan 0.000 0.486 228 D N 0.718 121.215 120.400 0.162 0.000 2.363 228 D HA 0.029 4.669 4.640 0.000 0.000 0.214 228 D C -0.109 176.314 176.300 0.205 0.000 1.093 228 D CA 0.457 54.582 54.000 0.208 0.000 0.837 228 D CB 0.513 41.389 40.800 0.127 0.000 0.948 228 D HN 0.501 nan 8.370 nan 0.000 0.507 229 T N -1.466 113.199 114.554 0.185 0.000 2.928 229 T HA 0.655 5.005 4.350 0.000 0.000 0.284 229 T C 0.375 175.255 174.700 0.300 0.000 1.008 229 T CA -0.670 61.583 62.100 0.255 0.000 1.057 229 T CB 2.130 71.157 68.868 0.266 0.000 1.018 229 T HN -0.041 nan 8.240 nan 0.000 0.493 230 S N 0.946 116.810 115.700 0.272 0.000 2.704 230 S HA 0.922 5.392 4.470 0.000 0.000 0.296 230 S C -0.992 173.651 174.600 0.070 0.000 1.138 230 S CA -1.063 57.163 58.200 0.044 0.000 0.875 230 S CB 1.389 64.592 63.200 0.005 0.000 1.151 230 S HN 1.150 nan 8.310 nan 0.000 0.500 231 F N -1.772 117.989 119.950 -0.315 0.000 2.715 231 F HA 0.815 5.342 4.527 0.000 0.000 0.318 231 F C -0.872 174.734 175.800 -0.324 0.000 1.141 231 F CA -0.948 56.817 58.000 -0.393 0.000 0.950 231 F CB 1.237 39.813 39.000 -0.707 0.000 1.374 231 F HN 1.040 nan 8.300 nan 0.000 0.477 232 H N 0.555 119.427 119.070 -0.330 0.000 3.012 232 H HA 0.724 5.280 4.556 0.000 0.000 0.367 232 H C -1.992 173.273 175.328 -0.105 0.000 1.211 232 H CA -1.001 54.892 56.048 -0.258 0.000 1.139 232 H CB 2.232 31.891 29.762 -0.172 0.000 1.838 232 H HN 1.033 nan 8.280 nan 0.000 0.550 233 I N -0.110 120.490 120.570 0.050 0.000 2.740 233 I HA 0.497 4.667 4.170 0.000 0.000 0.303 233 I C -1.219 175.032 176.117 0.224 0.000 1.044 233 I CA -0.808 60.547 61.300 0.091 0.000 1.064 233 I CB 2.291 40.426 38.000 0.224 0.000 1.249 233 I HN 0.300 nan 8.210 nan 0.000 0.433 234 D N 5.248 125.772 120.400 0.206 0.000 2.303 234 D HA 0.511 5.151 4.640 0.000 0.000 0.236 234 D C -0.486 175.848 176.300 0.056 0.000 1.068 234 D CA 0.072 54.178 54.000 0.176 0.000 0.830 234 D CB 2.037 42.993 40.800 0.260 0.000 1.109 234 D HN 0.497 nan 8.370 nan 0.000 0.496 235 I N 3.111 123.667 120.570 -0.023 0.000 2.291 235 I HA 0.132 4.302 4.170 0.000 0.000 0.292 235 I C 0.397 176.443 176.117 -0.118 0.000 1.064 235 I CA -0.601 60.640 61.300 -0.099 0.000 1.269 235 I CB 0.328 38.216 38.000 -0.186 0.000 1.418 235 I HN 0.050 nan 8.210 nan 0.000 0.485 236 N N 8.279 126.908 118.700 -0.118 0.000 2.513 236 N HA 0.186 4.926 4.740 0.000 0.000 0.274 236 N C -1.745 173.716 175.510 -0.081 0.000 1.189 236 N CA -1.449 51.540 53.050 -0.102 0.000 0.975 236 N CB 0.931 39.336 38.487 -0.137 0.000 1.157 236 N HN 0.244 nan 8.380 nan 0.000 0.465 237 P HA -0.128 nan 4.420 nan 0.000 0.220 237 P C 0.759 178.076 177.300 0.029 0.000 1.144 237 P CA 1.184 64.286 63.100 0.003 0.000 0.800 237 P CB 0.138 31.848 31.700 0.016 0.000 0.772 238 N N -1.204 117.501 118.700 0.008 0.000 2.515 238 N HA 0.017 4.757 4.740 0.000 0.000 0.185 238 N C 1.347 176.931 175.510 0.123 0.000 1.109 238 N CA 1.190 54.289 53.050 0.082 0.000 0.903 238 N CB -0.940 37.611 38.487 0.108 0.000 0.969 238 N HN 0.216 nan 8.380 nan 0.000 0.450 239 G N -0.576 108.214 108.800 -0.016 0.000 2.213 239 G HA2 -0.281 3.679 3.960 0.000 0.000 0.226 239 G HA3 -0.281 3.679 3.960 0.000 0.000 0.226 239 G C 0.112 174.825 174.900 -0.310 0.000 0.992 239 G CA 0.283 45.395 45.100 0.019 0.000 0.632 239 G HN 0.864 nan 8.290 nan 0.000 0.511 240 S N 0.080 115.221 115.700 -0.932 0.000 2.579 240 S HA 0.663 5.133 4.470 0.000 0.000 0.275 240 S C 0.132 174.391 174.600 -0.569 0.000 1.345 240 S CA -0.137 57.211 58.200 -1.420 0.000 1.031 240 S CB 1.457 63.661 63.200 -1.659 0.000 0.892 240 S HN 0.699 nan 8.310 nan 0.000 0.529 241 I N 1.814 122.148 120.570 -0.393 0.000 2.418 241 I HA 0.288 4.458 4.170 0.000 0.000 0.287 241 I C -0.312 175.760 176.117 -0.074 0.000 1.008 241 I CA -0.456 60.769 61.300 -0.126 0.000 1.104 241 I CB 2.099 40.100 38.000 0.001 0.000 1.264 241 I HN 0.623 nan 8.210 nan 0.000 0.438 242 T N 5.014 119.543 114.554 -0.041 0.000 2.795 242 T HA 0.171 4.521 4.350 0.000 0.000 0.282 242 T C -0.566 174.061 174.700 -0.121 0.000 0.980 242 T CA -0.377 61.662 62.100 -0.101 0.000 1.012 242 T CB 1.163 69.967 68.868 -0.107 0.000 0.936 242 T HN 0.453 nan 8.240 nan 0.000 0.457 243 W N 3.798 124.885 121.300 -0.354 0.000 2.304 243 W HA 0.235 4.895 4.660 0.000 0.000 0.313 243 W C -1.199 174.992 176.519 -0.547 0.000 1.323 243 W CA -0.891 56.269 57.345 -0.308 0.000 1.223 243 W CB 0.536 29.874 29.460 -0.203 0.000 1.237 243 W HN 0.880 nan 8.180 nan 0.000 0.535 244 W N 4.668 125.445 121.300 -0.872 0.000 2.407 244 W HA 0.271 4.931 4.660 0.000 0.000 0.370 244 W C 0.900 176.953 176.519 -0.777 0.000 0.928 244 W CA -0.464 56.402 57.345 -0.798 0.000 2.005 244 W CB 0.433 29.262 29.460 -1.050 0.000 1.171 244 W HN 0.396 nan 8.180 nan 0.000 0.572 245 G N 0.581 108.737 108.800 -1.074 0.000 2.532 245 G HA2 0.593 4.553 3.960 0.000 0.000 0.291 245 G HA3 0.593 4.553 3.960 0.000 0.000 0.291 245 G C -0.093 174.900 174.900 0.155 0.000 1.349 245 G CA -0.393 44.484 45.100 -0.372 0.000 1.038 245 G HN 0.089 nan 8.290 nan 0.000 0.518 246 A N -0.528 122.500 122.820 0.348 0.000 2.327 246 A HA 0.461 4.781 4.320 0.000 0.000 0.255 246 A C 0.428 178.233 177.584 0.368 0.000 1.099 246 A CA -0.504 51.713 52.037 0.299 0.000 0.801 246 A CB 0.021 19.142 19.000 0.202 0.000 1.062 246 A HN 0.572 nan 8.150 nan 0.000 0.496 247 N N -0.020 118.793 118.700 0.187 0.000 2.492 247 N HA 0.290 5.030 4.740 0.000 0.000 0.262 247 N C -0.640 174.859 175.510 -0.018 0.000 1.202 247 N CA 0.527 53.615 53.050 0.065 0.000 0.926 247 N CB 0.249 38.735 38.487 -0.002 0.000 1.078 247 N HN 0.474 nan 8.380 nan 0.000 0.454 248 I N 1.216 121.703 120.570 -0.138 0.000 2.433 248 I HA 0.183 4.353 4.170 0.000 0.000 0.292 248 I C 0.221 176.212 176.117 -0.209 0.000 1.001 248 I CA -1.120 60.061 61.300 -0.199 0.000 1.119 248 I CB 1.601 39.423 38.000 -0.297 0.000 1.289 248 I HN 0.490 nan 8.210 nan 0.000 0.438 249 D N 5.117 125.414 120.400 -0.173 0.000 2.447 249 D HA 0.100 4.740 4.640 0.000 0.000 0.265 249 D C 1.077 177.282 176.300 -0.158 0.000 1.250 249 D CA -0.621 53.287 54.000 -0.153 0.000 1.046 249 D CB 0.583 41.311 40.800 -0.119 0.000 1.095 249 D HN 0.615 nan 8.370 nan 0.000 0.555 250 K N -1.065 119.256 120.400 -0.132 0.000 2.089 250 K HA -0.133 4.187 4.320 0.000 0.000 0.210 250 K C 0.338 176.870 176.600 -0.112 0.000 1.048 250 K CA 1.121 57.337 56.287 -0.118 0.000 0.926 250 K CB -1.185 31.258 32.500 -0.094 0.000 0.714 250 K HN 0.359 nan 8.250 nan 0.000 0.448 251 T N 4.218 118.708 114.554 -0.108 0.000 2.793 251 T HA 0.144 4.494 4.350 0.000 0.000 0.289 251 T C -2.421 172.207 174.700 -0.119 0.000 0.956 251 T CA -1.144 60.897 62.100 -0.099 0.000 1.177 251 T CB 0.880 69.694 68.868 -0.090 0.000 0.897 251 T HN 0.185 nan 8.240 nan 0.000 0.533 252 P HA 0.384 nan 4.420 nan 0.000 0.275 252 P C -0.546 176.700 177.300 -0.090 0.000 1.227 252 P CA -0.428 62.611 63.100 -0.101 0.000 0.781 252 P CB 0.516 32.174 31.700 -0.069 0.000 0.906 253 I N 1.200 121.713 120.570 -0.096 0.000 2.406 253 I HA 0.492 4.662 4.170 0.000 0.000 0.290 253 I C 0.373 176.548 176.117 0.096 0.000 0.999 253 I CA -1.291 59.973 61.300 -0.061 0.000 1.124 253 I CB 1.844 39.671 38.000 -0.289 0.000 1.289 253 I HN 0.269 nan 8.210 nan 0.000 0.441 254 A N 4.190 127.087 122.820 0.129 0.000 2.511 254 A HA 0.438 4.758 4.320 0.000 0.000 0.242 254 A C 0.396 178.128 177.584 0.246 0.000 1.069 254 A CA 0.118 52.253 52.037 0.163 0.000 0.763 254 A CB -0.208 18.878 19.000 0.142 0.000 1.001 254 A HN 0.764 nan 8.150 nan 0.000 0.498 255 T N 1.694 116.353 114.554 0.174 0.000 2.786 255 T HA 0.781 5.131 4.350 0.000 0.000 0.283 255 T C -0.308 174.500 174.700 0.180 0.000 0.992 255 T CA -0.982 61.204 62.100 0.143 0.000 0.954 255 T CB 1.257 70.084 68.868 -0.069 0.000 0.934 255 T HN 0.680 nan 8.240 nan 0.000 0.440 256 R N 1.276 121.890 120.500 0.190 0.000 2.855 256 R HA 0.940 5.280 4.340 0.000 0.000 0.266 256 R C -0.074 176.338 176.300 0.186 0.000 1.034 256 R CA -0.652 55.516 56.100 0.112 0.000 0.944 256 R CB 1.875 32.221 30.300 0.077 0.000 1.219 256 R HN 1.282 nan 8.270 nan 0.000 0.474 257 G N 0.792 109.654 108.800 0.103 0.000 2.317 257 G HA2 -0.021 3.939 3.960 0.000 0.000 0.445 257 G HA3 -0.021 3.939 3.960 0.000 0.000 0.445 257 G C -1.807 173.078 174.900 -0.026 0.000 1.486 257 G CA -1.038 44.130 45.100 0.114 0.000 0.991 257 G HN 0.387 nan 8.290 nan 0.000 0.660 258 N N -0.148 118.511 118.700 -0.068 0.000 2.483 258 N HA 0.659 5.399 4.740 0.000 0.000 0.267 258 N C 0.229 175.671 175.510 -0.114 0.000 0.998 258 N CA 0.423 53.393 53.050 -0.134 0.000 0.918 258 N CB 1.965 40.396 38.487 -0.094 0.000 1.215 258 N HN 0.967 nan 8.380 nan 0.000 0.500 259 G N 0.243 108.945 108.800 -0.163 0.000 2.461 259 G HA2 0.574 4.534 3.960 0.000 0.000 0.323 259 G HA3 0.574 4.534 3.960 0.000 0.000 0.323 259 G C -0.800 174.058 174.900 -0.070 0.000 1.229 259 G CA -0.386 44.663 45.100 -0.086 0.000 0.941 259 G HN 0.382 nan 8.290 nan 0.000 0.477 260 S N -0.078 115.584 115.700 -0.064 0.000 2.532 260 S HA 0.820 5.290 4.470 0.000 0.000 0.301 260 S C -1.123 173.442 174.600 -0.059 0.000 1.083 260 S CA -0.510 57.616 58.200 -0.123 0.000 1.025 260 S CB 1.339 64.418 63.200 -0.202 0.000 1.056 260 S HN 0.825 nan 8.310 nan 0.000 0.494 261 Y N -0.824 119.339 120.300 -0.228 0.000 2.609 261 Y HA 0.799 5.349 4.550 0.000 0.000 0.336 261 Y C -2.051 173.715 175.900 -0.224 0.000 1.129 261 Y CA -1.725 56.238 58.100 -0.227 0.000 1.040 261 Y CB 0.492 38.909 38.460 -0.071 0.000 1.310 261 Y HN 0.404 nan 8.280 nan 0.000 0.460 262 F N 2.483 122.534 119.950 0.170 0.000 2.421 262 F HA 0.525 5.052 4.527 0.000 0.000 0.337 262 F C 0.983 176.896 175.800 0.188 0.000 1.105 262 F CA -1.085 56.960 58.000 0.075 0.000 1.049 262 F CB 1.462 40.491 39.000 0.048 0.000 1.139 262 F HN 0.603 nan 8.300 nan 0.000 0.479 263 I N 1.216 121.967 120.570 0.302 0.000 2.277 263 I HA -0.119 4.051 4.170 0.000 0.000 0.243 263 I C 1.083 177.297 176.117 0.163 0.000 1.094 263 I CA 0.983 62.428 61.300 0.241 0.000 1.393 263 I CB -0.121 37.957 38.000 0.130 0.000 1.078 263 I HN 0.482 nan 8.210 nan 0.000 0.417 264 K N 0.000 120.465 120.400 0.109 0.000 2.780 264 K HA 0.000 4.320 4.320 0.000 0.000 0.191 264 K CA 0.000 56.309 56.287 0.036 0.000 0.838 264 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543