REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x53_1_M 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 0.000 174.700 174.700 0.001 0.000 1.109 2 T CA 0.000 62.100 62.100 0.000 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 I N 2.620 123.179 120.570 -0.018 0.000 2.321 3 I HA 0.422 4.592 4.170 0.001 0.000 0.291 3 I C 0.245 176.325 176.117 -0.063 0.000 0.998 3 I CA -0.860 60.421 61.300 -0.031 0.000 1.227 3 I CB 1.461 39.429 38.000 -0.053 0.000 1.368 3 I HN 0.388 nan 8.210 nan 0.000 0.466 4 K N 5.834 126.196 120.400 -0.064 0.000 2.263 4 K HA 0.349 4.670 4.320 0.001 0.000 0.272 4 K C -0.862 175.497 176.600 -0.402 0.000 1.033 4 K CA -0.466 55.691 56.287 -0.217 0.000 0.884 4 K CB 1.082 33.505 32.500 -0.129 0.000 1.107 4 K HN 0.537 nan 8.250 nan 0.000 0.460 5 N N 2.852 121.256 118.700 -0.492 0.000 2.414 5 N HA 0.199 4.940 4.740 0.001 0.000 0.256 5 N C 0.145 175.374 175.510 -0.469 0.000 1.029 5 N CA -0.230 52.545 53.050 -0.459 0.000 0.948 5 N CB 0.533 38.414 38.487 -1.010 0.000 1.102 5 N HN 0.388 nan 8.380 nan 0.000 0.496 6 F N -0.057 119.987 119.950 0.155 0.000 2.298 6 F HA 0.081 4.608 4.527 0.001 0.000 0.282 6 F C 1.628 177.418 175.800 -0.016 0.000 1.045 6 F CA 0.129 58.177 58.000 0.080 0.000 1.280 6 F CB 0.078 39.092 39.000 0.023 0.000 1.114 6 F HN 0.244 nan 8.300 nan 0.000 0.546 7 T N 2.200 116.680 114.554 -0.124 0.000 4.099 7 T HA 0.267 4.618 4.350 0.001 0.000 0.223 7 T C -0.822 173.392 174.700 -0.811 0.000 0.968 7 T CA 0.354 62.217 62.100 -0.395 0.000 0.966 7 T CB -1.456 67.181 68.868 -0.384 0.000 1.328 7 T HN -0.134 nan 8.240 nan 0.000 0.783 8 F N 0.454 120.384 119.950 -0.033 0.000 2.629 8 F HA 0.573 5.101 4.527 0.001 0.000 0.316 8 F C -0.127 175.782 175.800 0.183 0.000 1.081 8 F CA -2.417 55.565 58.000 -0.030 0.000 0.954 8 F CB 1.232 40.016 39.000 -0.360 0.000 1.337 8 F HN 0.244 nan 8.300 nan 0.000 0.474 9 F N 0.507 120.638 119.950 0.302 0.000 2.443 9 F HA 0.594 5.121 4.527 0.001 0.000 0.353 9 F C -0.172 175.842 175.800 0.357 0.000 1.101 9 F CA -0.325 57.831 58.000 0.259 0.000 1.226 9 F CB 0.798 39.893 39.000 0.158 0.000 1.140 9 F HN 0.254 nan 8.300 nan 0.000 0.557 10 S N 7.252 123.007 115.700 0.092 0.000 2.434 10 S HA 0.246 4.717 4.470 0.001 0.000 0.318 10 S C -1.778 172.693 174.600 -0.216 0.000 1.062 10 S CA -0.865 57.247 58.200 -0.147 0.000 1.116 10 S CB 1.066 64.241 63.200 -0.042 0.000 0.977 10 S HN 0.582 nan 8.310 nan 0.000 0.480 11 P HA -0.081 nan 4.420 nan 0.000 0.216 11 P C 0.515 177.807 177.300 -0.012 0.000 1.150 11 P CA 1.129 64.125 63.100 -0.173 0.000 0.843 11 P CB 0.146 31.702 31.700 -0.239 0.000 0.787 12 N N -1.869 116.780 118.700 -0.085 0.000 2.275 12 N HA 0.097 4.837 4.740 0.001 0.000 0.236 12 N C -0.185 175.301 175.510 -0.041 0.000 1.154 12 N CA 0.097 53.118 53.050 -0.048 0.000 0.866 12 N CB 0.211 38.656 38.487 -0.071 0.000 1.093 12 N HN -0.112 nan 8.380 nan 0.000 0.515 13 S N -0.682 115.004 115.700 -0.022 0.000 3.358 13 S HA -0.182 4.288 4.470 0.001 0.000 0.309 13 S C 1.367 175.949 174.600 -0.030 0.000 1.247 13 S CA 1.726 59.928 58.200 0.002 0.000 0.961 13 S CB -1.696 61.520 63.200 0.027 0.000 1.074 13 S HN 0.732 nan 8.310 nan 0.000 0.625 14 T N -3.499 111.000 114.554 -0.091 0.000 2.966 14 T HA 0.303 4.653 4.350 0.001 0.000 0.254 14 T C 1.097 175.679 174.700 -0.196 0.000 0.961 14 T CA 0.406 62.442 62.100 -0.105 0.000 0.915 14 T CB 0.138 68.951 68.868 -0.091 0.000 1.186 14 T HN 0.175 nan 8.240 nan 0.000 0.505 15 E N 1.731 121.712 120.200 -0.364 0.000 2.049 15 E HA 0.028 4.378 4.350 0.001 0.000 0.198 15 E C -0.331 175.772 176.600 -0.828 0.000 1.007 15 E CA 1.390 57.338 56.400 -0.754 0.000 0.809 15 E CB -0.262 28.715 29.700 -1.206 0.000 0.749 15 E HN 0.654 nan 8.360 nan 0.000 0.450 16 F N 0.924 120.842 119.950 -0.054 0.000 2.449 16 F HA 0.320 4.847 4.527 0.001 0.000 0.329 16 F C -2.184 173.640 175.800 0.041 0.000 1.245 16 F CA -2.890 55.084 58.000 -0.043 0.000 1.193 16 F CB 0.460 39.445 39.000 -0.026 0.000 1.425 16 F HN -0.152 nan 8.300 nan 0.000 0.544 17 P HA 0.181 nan 4.420 nan 0.000 0.280 17 P C -0.538 176.955 177.300 0.321 0.000 1.244 17 P CA -0.204 63.010 63.100 0.189 0.000 0.784 17 P CB 2.416 34.187 31.700 0.118 0.000 0.913 18 V N 2.786 122.862 119.914 0.270 0.000 2.347 18 V HA 0.695 4.815 4.120 0.001 0.000 0.280 18 V C 0.239 176.387 176.094 0.090 0.000 1.021 18 V CA -0.200 62.251 62.300 0.251 0.000 0.847 18 V CB 0.661 32.602 31.823 0.198 0.000 0.990 18 V HN 0.714 nan 8.190 nan 0.000 0.444 19 G N 4.187 113.001 108.800 0.024 0.000 2.537 19 G HA2 0.377 4.337 3.960 0.001 0.000 0.273 19 G HA3 0.377 4.337 3.960 0.001 0.000 0.273 19 G C 0.991 175.851 174.900 -0.068 0.000 1.189 19 G CA 0.102 45.196 45.100 -0.009 0.000 0.881 19 G HN 1.425 nan 8.290 nan 0.000 0.535 20 S N 0.367 116.054 115.700 -0.021 0.000 2.399 20 S HA -0.190 4.280 4.470 0.001 0.000 0.231 20 S C 1.955 176.532 174.600 -0.038 0.000 1.022 20 S CA 1.520 59.715 58.200 -0.009 0.000 0.983 20 S CB -0.364 62.858 63.200 0.037 0.000 0.803 20 S HN 0.743 nan 8.310 nan 0.000 0.480 21 N N 2.710 121.381 118.700 -0.049 0.000 2.270 21 N HA -0.100 4.640 4.740 0.001 0.000 0.181 21 N C 1.080 176.507 175.510 -0.139 0.000 1.016 21 N CA 1.501 54.521 53.050 -0.049 0.000 0.870 21 N CB -1.165 37.309 38.487 -0.021 0.000 0.979 21 N HN 0.631 nan 8.380 nan 0.000 0.431 22 N N 0.499 119.042 118.700 -0.262 0.000 2.270 22 N HA -0.070 4.670 4.740 0.001 0.000 0.181 22 N C 0.736 175.977 175.510 -0.448 0.000 1.016 22 N CA 1.101 53.856 53.050 -0.492 0.000 0.870 22 N CB 0.014 37.925 38.487 -0.961 0.000 0.979 22 N HN 0.188 nan 8.380 nan 0.000 0.431 23 D N -0.291 119.875 120.400 -0.390 0.000 2.213 23 D HA 0.040 4.681 4.640 0.001 0.000 0.205 23 D C 2.104 178.042 176.300 -0.603 0.000 0.961 23 D CA 0.558 54.198 54.000 -0.600 0.000 0.853 23 D CB -0.490 39.999 40.800 -0.519 0.000 0.967 23 D HN 0.271 nan 8.370 nan 0.000 0.496 24 G N 0.979 109.649 108.800 -0.217 0.000 2.446 24 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 24 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 24 G C 1.645 176.510 174.900 -0.059 0.000 1.168 24 G CA 0.696 45.782 45.100 -0.024 0.000 0.771 24 G HN 0.246 nan 8.290 nan 0.000 0.551 25 K N -0.484 119.851 120.400 -0.108 0.000 2.057 25 K HA 0.010 4.330 4.320 0.001 0.000 0.207 25 K C 2.395 178.920 176.600 -0.124 0.000 1.049 25 K CA 1.004 57.235 56.287 -0.093 0.000 0.931 25 K CB -0.267 32.182 32.500 -0.086 0.000 0.714 25 K HN 0.292 nan 8.250 nan 0.000 0.440 26 L N 0.248 121.337 121.223 -0.223 0.000 2.017 26 L HA -0.183 4.157 4.340 0.001 0.000 0.208 26 L C 1.920 178.729 176.870 -0.102 0.000 1.073 26 L CA 1.761 56.470 54.840 -0.218 0.000 0.745 26 L CB -0.556 41.287 42.059 -0.360 0.000 0.894 26 L HN 0.110 nan 8.230 nan 0.000 0.432 27 Y N -0.684 119.586 120.300 -0.051 0.000 2.293 27 Y HA -0.129 4.422 4.550 0.001 0.000 0.291 27 Y C 2.501 178.367 175.900 -0.056 0.000 1.137 27 Y CA 1.244 59.317 58.100 -0.046 0.000 1.202 27 Y CB -0.942 37.499 38.460 -0.031 0.000 0.990 27 Y HN 0.230 nan 8.280 nan 0.000 0.537 28 M N -1.361 118.271 119.600 0.053 0.000 2.254 28 M HA -0.174 4.306 4.480 0.001 0.000 0.265 28 M C 1.873 178.152 176.300 -0.036 0.000 1.066 28 M CA 1.529 56.808 55.300 -0.035 0.000 1.123 28 M CB -0.282 32.234 32.600 -0.139 0.000 1.388 28 M HN 0.230 nan 8.290 nan 0.000 0.425 29 M N -0.471 119.115 119.600 -0.023 0.000 2.349 29 M HA -0.060 4.420 4.480 0.001 0.000 0.266 29 M C 1.819 178.117 176.300 -0.002 0.000 1.076 29 M CA 0.999 56.288 55.300 -0.018 0.000 1.126 29 M CB -0.112 32.476 32.600 -0.019 0.000 1.392 29 M HN 0.224 nan 8.290 nan 0.000 0.440 30 L N -0.952 120.281 121.223 0.018 0.000 1.982 30 L HA -0.148 4.192 4.340 0.001 0.000 0.206 30 L C 2.628 179.504 176.870 0.009 0.000 1.078 30 L CA 1.522 56.376 54.840 0.024 0.000 0.749 30 L CB -0.994 41.100 42.059 0.060 0.000 0.894 30 L HN 0.195 nan 8.230 nan 0.000 0.436 31 T N -0.676 113.883 114.554 0.009 0.000 3.007 31 T HA -0.022 4.329 4.350 0.001 0.000 0.270 31 T C 1.087 175.778 174.700 -0.015 0.000 1.107 31 T CA 0.925 63.021 62.100 -0.008 0.000 1.118 31 T CB -0.506 68.354 68.868 -0.014 0.000 0.889 31 T HN 0.672 nan 8.240 nan 0.000 0.506 32 G N 2.193 110.983 108.800 -0.017 0.000 2.326 32 G HA2 -0.222 3.739 3.960 0.001 0.000 0.286 32 G HA3 -0.222 3.739 3.960 0.001 0.000 0.286 32 G C -0.113 174.767 174.900 -0.032 0.000 1.096 32 G CA 0.445 45.531 45.100 -0.023 0.000 1.003 32 G HN 0.828 nan 8.290 nan 0.000 0.503 33 M N -0.844 118.726 119.600 -0.050 0.000 2.578 33 M HA 0.851 5.331 4.480 0.001 0.000 0.321 33 M C -0.231 175.999 176.300 -0.117 0.000 1.182 33 M CA -0.905 54.355 55.300 -0.066 0.000 0.965 33 M CB 1.889 34.452 32.600 -0.062 0.000 1.694 33 M HN 0.155 nan 8.290 nan 0.000 0.461 34 D N 0.688 121.025 120.400 -0.105 0.000 2.592 34 D HA 0.243 4.883 4.640 0.001 0.000 0.259 34 D C -0.141 176.063 176.300 -0.160 0.000 1.144 34 D CA -0.476 53.441 54.000 -0.139 0.000 1.080 34 D CB 0.252 41.039 40.800 -0.022 0.000 1.225 34 D HN 0.701 nan 8.370 nan 0.000 0.619 35 Y N -0.878 119.443 120.300 0.035 0.000 2.632 35 Y HA 0.147 4.697 4.550 0.001 0.000 0.301 35 Y C 1.690 177.618 175.900 0.047 0.000 1.172 35 Y CA 0.345 58.470 58.100 0.043 0.000 1.328 35 Y CB -0.002 38.481 38.460 0.038 0.000 1.016 35 Y HN 0.107 nan 8.280 nan 0.000 0.529 36 R N -1.176 119.408 120.500 0.141 0.000 2.432 36 R HA 0.170 4.510 4.340 0.001 0.000 0.260 36 R C 0.423 176.767 176.300 0.072 0.000 0.935 36 R CA 0.198 56.360 56.100 0.105 0.000 1.080 36 R CB 0.628 30.979 30.300 0.085 0.000 1.155 36 R HN 0.002 nan 8.270 nan 0.000 0.531 37 T N 0.308 114.895 114.554 0.055 0.000 2.838 37 T HA 0.576 4.926 4.350 0.001 0.000 0.292 37 T C -1.319 173.400 174.700 0.031 0.000 1.113 37 T CA -0.738 61.384 62.100 0.036 0.000 1.008 37 T CB 1.379 70.255 68.868 0.014 0.000 1.259 37 T HN 0.087 nan 8.240 nan 0.000 0.520 38 I N -0.340 120.240 120.570 0.017 0.000 3.239 38 I HA 0.762 4.932 4.170 0.001 0.000 0.314 38 I C -1.398 174.692 176.117 -0.045 0.000 1.126 38 I CA -1.336 59.957 61.300 -0.013 0.000 0.973 38 I CB 1.922 39.914 38.000 -0.013 0.000 1.252 38 I HN 0.519 nan 8.210 nan 0.000 0.463 39 R N 2.634 123.083 120.500 -0.085 0.000 2.480 39 R HA 0.596 4.936 4.340 0.001 0.000 0.306 39 R C -0.753 175.449 176.300 -0.163 0.000 0.958 39 R CA -0.629 55.413 56.100 -0.098 0.000 0.861 39 R CB 1.907 32.161 30.300 -0.075 0.000 1.171 39 R HN 0.714 nan 8.270 nan 0.000 0.445 40 R N 2.333 122.733 120.500 -0.166 0.000 2.604 40 R HA 0.422 4.762 4.340 0.001 0.000 0.281 40 R C -1.483 174.664 176.300 -0.255 0.000 1.020 40 R CA -0.714 55.248 56.100 -0.230 0.000 0.899 40 R CB 1.915 32.108 30.300 -0.178 0.000 1.205 40 R HN 0.476 nan 8.270 nan 0.000 0.450 41 K N 2.315 122.498 120.400 -0.362 0.000 2.565 41 K HA 0.301 4.621 4.320 0.001 0.000 0.249 41 K C -1.713 174.509 176.600 -0.631 0.000 0.958 41 K CA -0.475 55.463 56.287 -0.582 0.000 0.806 41 K CB 1.334 33.258 32.500 -0.959 0.000 1.194 41 K HN 0.397 nan 8.250 nan 0.000 0.434 42 D N 4.603 124.752 120.400 -0.418 0.000 2.393 42 D HA 0.109 4.749 4.640 0.001 0.000 0.232 42 D C 0.263 176.409 176.300 -0.256 0.000 1.192 42 D CA -0.106 53.762 54.000 -0.220 0.000 0.882 42 D CB 0.224 40.991 40.800 -0.055 0.000 1.038 42 D HN 0.593 nan 8.370 nan 0.000 0.499 43 W N 1.832 123.144 121.300 0.019 0.000 2.402 43 W HA -0.113 4.547 4.660 0.001 0.000 0.286 43 W C 1.083 177.613 176.519 0.018 0.000 1.221 43 W CA 0.172 57.526 57.345 0.014 0.000 1.257 43 W CB 0.073 29.541 29.460 0.013 0.000 1.120 43 W HN 0.220 nan 8.180 nan 0.000 0.551 44 S N -1.263 114.559 115.700 0.203 0.000 2.548 44 S HA 0.557 5.028 4.470 0.001 0.000 0.286 44 S C -0.369 174.278 174.600 0.079 0.000 1.098 44 S CA -1.044 57.229 58.200 0.122 0.000 0.930 44 S CB 1.778 65.049 63.200 0.118 0.000 1.070 44 S HN -0.125 nan 8.310 nan 0.000 0.480 45 S N 3.399 119.127 115.700 0.047 0.000 2.537 45 S HA 0.306 4.777 4.470 0.001 0.000 0.286 45 S C -2.258 172.349 174.600 0.011 0.000 1.299 45 S CA -0.402 57.812 58.200 0.023 0.000 1.067 45 S CB -0.264 62.939 63.200 0.006 0.000 0.864 45 S HN 0.593 nan 8.310 nan 0.000 0.494 46 P HA 0.204 nan 4.420 nan 0.000 0.269 46 P C -0.946 176.290 177.300 -0.106 0.000 1.215 46 P CA -0.179 62.861 63.100 -0.100 0.000 0.780 46 P CB 0.376 31.923 31.700 -0.256 0.000 0.898 47 L N 3.002 124.156 121.223 -0.115 0.000 2.313 47 L HA 0.404 4.744 4.340 0.001 0.000 0.283 47 L C 0.211 177.021 176.870 -0.100 0.000 1.013 47 L CA -0.709 54.082 54.840 -0.081 0.000 0.816 47 L CB 1.116 43.149 42.059 -0.044 0.000 1.236 47 L HN 0.258 nan 8.230 nan 0.000 0.419 48 N N 2.044 120.695 118.700 -0.082 0.000 2.426 48 N HA 0.396 5.136 4.740 0.001 0.000 0.275 48 N C -0.538 174.942 175.510 -0.050 0.000 1.019 48 N CA -0.313 52.692 53.050 -0.075 0.000 0.941 48 N CB 1.836 40.280 38.487 -0.070 0.000 1.123 48 N HN 0.575 nan 8.380 nan 0.000 0.486 49 T N -1.035 113.493 114.554 -0.043 0.000 2.965 49 T HA 0.701 5.051 4.350 0.001 0.000 0.306 49 T C 0.498 175.183 174.700 -0.024 0.000 0.991 49 T CA -0.343 61.740 62.100 -0.028 0.000 1.001 49 T CB 1.592 70.447 68.868 -0.022 0.000 0.984 49 T HN 0.676 nan 8.240 nan 0.000 0.446 50 A N 3.506 126.313 122.820 -0.020 0.000 5.483 50 A HA -0.186 4.134 4.320 0.001 0.000 0.309 50 A C 0.574 178.146 177.584 -0.020 0.000 1.898 50 A CA 1.046 53.073 52.037 -0.017 0.000 0.716 50 A CB -1.633 17.360 19.000 -0.011 0.000 1.309 50 A HN 1.130 nan 8.150 nan 0.000 0.380 51 L N 1.675 122.889 121.223 -0.015 0.000 2.796 51 L HA 0.312 4.652 4.340 0.001 0.000 0.235 51 L C -0.012 176.849 176.870 -0.014 0.000 1.344 51 L CA -0.078 54.752 54.840 -0.016 0.000 1.245 51 L CB -0.941 41.113 42.059 -0.009 0.000 1.556 51 L HN 0.489 nan 8.230 nan 0.000 0.423 52 N N 0.221 118.907 118.700 -0.024 0.000 2.405 52 N HA 0.351 5.091 4.740 0.001 0.000 0.274 52 N C -1.563 173.912 175.510 -0.058 0.000 1.170 52 N CA -0.398 52.637 53.050 -0.025 0.000 0.848 52 N CB 3.511 41.989 38.487 -0.014 0.000 1.629 52 N HN -0.127 nan 8.380 nan 0.000 0.481 53 V N 1.397 121.262 119.914 -0.081 0.000 2.444 53 V HA 0.306 4.426 4.120 0.001 0.000 0.294 53 V C -0.655 175.308 176.094 -0.219 0.000 1.022 53 V CA -0.432 61.750 62.300 -0.197 0.000 0.850 53 V CB 1.592 33.237 31.823 -0.297 0.000 0.992 53 V HN 0.674 nan 8.190 nan 0.000 0.426 54 Q N 5.590 125.261 119.800 -0.216 0.000 2.340 54 Q HA 0.393 4.734 4.340 0.001 0.000 0.259 54 Q C -1.746 174.143 176.000 -0.185 0.000 0.964 54 Q CA -0.633 55.100 55.803 -0.116 0.000 0.900 54 Q CB 1.071 29.787 28.738 -0.037 0.000 1.228 54 Q HN 0.796 nan 8.270 nan 0.000 0.449 55 Y N 3.048 123.391 120.300 0.072 0.000 2.539 55 Y HA 0.033 4.583 4.550 0.001 0.000 0.352 55 Y C 1.703 177.644 175.900 0.068 0.000 1.004 55 Y CA 0.114 58.261 58.100 0.080 0.000 1.278 55 Y CB 0.974 39.500 38.460 0.110 0.000 1.136 55 Y HN 0.759 nan 8.280 nan 0.000 0.528 56 T N -1.346 113.298 114.554 0.150 0.000 2.732 56 T HA -0.106 4.244 4.350 0.001 0.000 0.261 56 T C 0.648 175.433 174.700 0.141 0.000 1.040 56 T CA 1.243 63.412 62.100 0.115 0.000 1.145 56 T CB -0.024 68.889 68.868 0.076 0.000 0.866 56 T HN 0.420 nan 8.240 nan 0.000 0.427 57 N N 0.886 119.693 118.700 0.177 0.000 2.827 57 N HA 0.261 5.001 4.740 0.001 0.000 0.240 57 N C -2.025 173.646 175.510 0.270 0.000 1.352 57 N CA -0.242 52.938 53.050 0.216 0.000 0.760 57 N CB 1.281 39.900 38.487 0.220 0.000 1.426 57 N HN 0.226 nan 8.380 nan 0.000 0.561 58 T N 0.990 115.657 114.554 0.188 0.000 2.824 58 T HA 0.516 4.866 4.350 0.001 0.000 0.282 58 T C -0.485 174.194 174.700 -0.036 0.000 0.993 58 T CA -0.336 61.795 62.100 0.052 0.000 0.967 58 T CB 1.197 70.076 68.868 0.017 0.000 0.960 58 T HN 0.198 nan 8.240 nan 0.000 0.441 59 S N 2.691 118.352 115.700 -0.064 0.000 2.475 59 S HA 0.707 5.177 4.470 0.001 0.000 0.298 59 S C -0.420 173.910 174.600 -0.450 0.000 1.119 59 S CA -0.663 57.426 58.200 -0.185 0.000 1.085 59 S CB 0.524 63.913 63.200 0.314 0.000 1.028 59 S HN 0.519 nan 8.310 nan 0.000 0.489 60 I N 2.749 122.810 120.570 -0.848 0.000 2.647 60 I HA 0.489 4.659 4.170 0.001 0.000 0.295 60 I C -1.094 174.490 176.117 -0.888 0.000 1.078 60 I CA -0.638 60.104 61.300 -0.930 0.000 1.048 60 I CB 1.922 39.175 38.000 -1.244 0.000 1.239 60 I HN 0.456 nan 8.210 nan 0.000 0.421 61 I N 4.968 125.286 120.570 -0.419 0.000 2.382 61 I HA 0.638 4.808 4.170 0.001 0.000 0.286 61 I C -0.235 175.831 176.117 -0.084 0.000 1.002 61 I CA -0.348 60.850 61.300 -0.169 0.000 1.135 61 I CB 1.687 39.668 38.000 -0.030 0.000 1.288 61 I HN 0.601 nan 8.210 nan 0.000 0.448 62 A N 4.282 127.138 122.820 0.061 0.000 2.353 62 A HA 0.681 5.001 4.320 0.001 0.000 0.299 62 A C 0.586 178.283 177.584 0.189 0.000 1.089 62 A CA -0.113 52.015 52.037 0.151 0.000 0.736 62 A CB 1.208 20.371 19.000 0.271 0.000 1.195 62 A HN 1.098 nan 8.150 nan 0.000 0.447 63 G N 1.259 110.142 108.800 0.138 0.000 2.249 63 G HA2 0.139 4.100 3.960 0.001 0.000 0.273 63 G HA3 0.139 4.100 3.960 0.001 0.000 0.273 63 G C 1.624 176.587 174.900 0.104 0.000 1.036 63 G CA 1.302 46.491 45.100 0.149 0.000 0.824 63 G HN 2.834 nan 8.290 nan 0.000 0.504 64 G N -1.764 107.079 108.800 0.072 0.000 2.184 64 G HA2 -0.270 3.691 3.960 0.001 0.000 0.264 64 G HA3 -0.270 3.691 3.960 0.001 0.000 0.264 64 G C 0.487 175.533 174.900 0.243 0.000 0.975 64 G CA 0.876 46.065 45.100 0.147 0.000 0.642 64 G HN 1.060 nan 8.290 nan 0.000 0.536 65 R N -0.313 120.321 120.500 0.223 0.000 2.229 65 R HA 0.481 4.821 4.340 0.001 0.000 0.328 65 R C -0.532 175.939 176.300 0.285 0.000 1.009 65 R CA -1.031 55.231 56.100 0.270 0.000 0.864 65 R CB 0.768 31.220 30.300 0.255 0.000 1.085 65 R HN 0.313 nan 8.270 nan 0.000 0.453 66 Y N 4.670 125.049 120.300 0.132 0.000 2.313 66 Y HA 0.448 4.998 4.550 0.001 0.000 0.332 66 Y C -0.807 175.179 175.900 0.143 0.000 1.071 66 Y CA -0.854 57.252 58.100 0.010 0.000 1.169 66 Y CB 0.613 39.039 38.460 -0.056 0.000 1.192 66 Y HN 0.551 nan 8.280 nan 0.000 0.487 67 F N 1.991 121.515 119.950 -0.709 0.000 2.654 67 F HA 0.626 5.154 4.527 0.001 0.000 0.308 67 F C -1.520 173.891 175.800 -0.647 0.000 1.108 67 F CA -1.259 56.422 58.000 -0.532 0.000 0.957 67 F CB 1.292 40.146 39.000 -0.244 0.000 1.309 67 F HN 0.371 nan 8.300 nan 0.000 0.446 68 E N 2.428 122.501 120.200 -0.213 0.000 2.191 68 E HA 0.596 4.946 4.350 0.001 0.000 0.274 68 E C -1.339 175.274 176.600 0.021 0.000 0.948 68 E CA -1.008 55.307 56.400 -0.142 0.000 0.802 68 E CB 2.556 32.234 29.700 -0.037 0.000 1.137 68 E HN 0.624 nan 8.360 nan 0.000 0.397 69 L N 4.304 125.536 121.223 0.016 0.000 2.301 69 L HA 0.391 4.731 4.340 0.001 0.000 0.278 69 L C -0.866 176.071 176.870 0.112 0.000 1.022 69 L CA -0.405 54.480 54.840 0.074 0.000 0.854 69 L CB 0.266 42.348 42.059 0.038 0.000 1.226 69 L HN 0.329 nan 8.230 nan 0.000 0.429 70 L N 3.911 125.195 121.223 0.101 0.000 2.295 70 L HA 0.383 4.723 4.340 0.001 0.000 0.281 70 L C 0.098 177.024 176.870 0.094 0.000 1.018 70 L CA -0.583 54.314 54.840 0.095 0.000 0.841 70 L CB 0.951 43.051 42.059 0.068 0.000 1.218 70 L HN 0.639 nan 8.230 nan 0.000 0.424 71 N N 1.599 120.362 118.700 0.105 0.000 2.705 71 N HA -0.230 4.511 4.740 0.001 0.000 0.255 71 N C -0.376 175.195 175.510 0.102 0.000 1.008 71 N CA 0.432 53.536 53.050 0.091 0.000 0.742 71 N CB -0.547 37.977 38.487 0.062 0.000 0.906 71 N HN 0.575 nan 8.380 nan 0.000 0.541 72 E N 0.803 121.095 120.200 0.153 0.000 2.092 72 E HA 0.299 4.650 4.350 0.001 0.000 0.271 72 E C -0.862 175.864 176.600 0.210 0.000 0.919 72 E CA -0.367 56.136 56.400 0.171 0.000 0.760 72 E CB 0.905 30.718 29.700 0.187 0.000 1.106 72 E HN 0.144 nan 8.360 nan 0.000 0.408 73 T N 3.675 118.311 114.554 0.137 0.000 2.799 73 T HA 0.441 4.791 4.350 0.001 0.000 0.286 73 T C -0.606 174.169 174.700 0.124 0.000 0.973 73 T CA -0.601 61.562 62.100 0.106 0.000 1.035 73 T CB 1.010 69.910 68.868 0.054 0.000 0.932 73 T HN 0.236 nan 8.240 nan 0.000 0.469 74 V N 2.759 122.752 119.914 0.131 0.000 2.384 74 V HA 0.653 4.774 4.120 0.001 0.000 0.287 74 V C 0.424 176.558 176.094 0.067 0.000 1.020 74 V CA -1.195 61.182 62.300 0.128 0.000 0.850 74 V CB 1.276 33.223 31.823 0.207 0.000 0.987 74 V HN 1.091 nan 8.190 nan 0.000 0.436 75 A N 6.370 129.221 122.820 0.053 0.000 2.401 75 A HA 0.765 5.085 4.320 0.001 0.000 0.259 75 A C -0.430 177.171 177.584 0.028 0.000 1.103 75 A CA -0.150 51.906 52.037 0.031 0.000 0.789 75 A CB 0.172 19.189 19.000 0.027 0.000 1.035 75 A HN 0.809 nan 8.150 nan 0.000 0.491 76 L N 1.406 122.637 121.223 0.013 0.000 2.322 76 L HA 0.522 4.862 4.340 0.001 0.000 0.269 76 L C 0.393 177.267 176.870 0.006 0.000 1.012 76 L CA -0.841 54.004 54.840 0.008 0.000 0.815 76 L CB 1.663 43.716 42.059 -0.009 0.000 1.295 76 L HN 0.762 nan 8.230 nan 0.000 0.438 77 K N 0.526 120.931 120.400 0.008 0.000 2.205 77 K HA 0.426 4.746 4.320 0.001 0.000 0.279 77 K C 0.058 176.658 176.600 0.000 0.000 1.027 77 K CA -0.377 55.915 56.287 0.009 0.000 0.932 77 K CB 1.275 33.786 32.500 0.018 0.000 1.032 77 K HN 0.778 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 0.001 0.000 0.248 78 G HA3 0.069 4.029 3.960 0.001 0.000 0.248 78 G C -0.462 174.436 174.900 -0.004 0.000 1.231 78 G CA -0.220 44.878 45.100 -0.004 0.000 0.838 78 G HN 0.999 nan 8.290 nan 0.000 0.570 79 D N -1.032 119.363 120.400 -0.008 0.000 2.701 79 D HA -0.155 4.485 4.640 0.001 0.000 0.235 79 D C 0.307 176.604 176.300 -0.004 0.000 1.155 79 D CA 1.567 55.563 54.000 -0.007 0.000 0.649 79 D CB -0.758 40.040 40.800 -0.003 0.000 1.050 79 D HN 0.397 nan 8.370 nan 0.000 0.425 80 S N -1.573 114.121 115.700 -0.009 0.000 2.618 80 S HA 0.651 5.121 4.470 0.001 0.000 0.277 80 S C -0.616 173.966 174.600 -0.029 0.000 1.138 80 S CA -0.879 57.318 58.200 -0.004 0.000 0.844 80 S CB 2.362 65.568 63.200 0.011 0.000 1.127 80 S HN -0.035 nan 8.310 nan 0.000 0.474 81 V N 2.842 122.738 119.914 -0.030 0.000 2.334 81 V HA 0.343 4.464 4.120 0.001 0.000 0.267 81 V C -0.648 175.355 176.094 -0.152 0.000 1.040 81 V CA -0.680 61.545 62.300 -0.126 0.000 0.866 81 V CB 0.269 32.018 31.823 -0.122 0.000 1.019 81 V HN 0.733 nan 8.190 nan 0.000 0.468 82 N N 4.169 122.753 118.700 -0.193 0.000 2.422 82 N HA 0.442 5.183 4.740 0.001 0.000 0.266 82 N C -1.146 174.218 175.510 -0.243 0.000 1.007 82 N CA -0.405 52.580 53.050 -0.108 0.000 0.941 82 N CB 0.836 39.291 38.487 -0.053 0.000 1.115 82 N HN 0.564 nan 8.380 nan 0.000 0.492 83 Y N 2.513 122.818 120.300 0.009 0.000 2.454 83 Y HA 0.293 4.843 4.550 0.001 0.000 0.345 83 Y C 0.073 175.948 175.900 -0.041 0.000 0.970 83 Y CA -0.876 57.199 58.100 -0.042 0.000 1.204 83 Y CB 0.475 38.961 38.460 0.043 0.000 1.122 83 Y HN 0.303 nan 8.280 nan 0.000 0.514 84 I N 4.673 125.145 120.570 -0.164 0.000 2.396 84 I HA 0.141 4.311 4.170 0.001 0.000 0.289 84 I C -0.104 175.762 176.117 -0.418 0.000 1.056 84 I CA -0.544 60.597 61.300 -0.264 0.000 1.365 84 I CB -0.268 37.456 38.000 -0.460 0.000 1.407 84 I HN 0.581 nan 8.210 nan 0.000 0.509 85 H N 3.634 122.667 119.070 -0.061 0.000 2.529 85 H HA 0.702 5.258 4.556 0.001 0.000 0.348 85 H C -0.057 175.436 175.328 0.274 0.000 1.152 85 H CA -0.643 55.471 56.048 0.110 0.000 1.202 85 H CB 1.799 31.614 29.762 0.089 0.000 1.562 85 H HN 0.722 nan 8.280 nan 0.000 0.515 86 A N 2.946 126.060 122.820 0.489 0.000 2.260 86 A HA 0.395 4.715 4.320 0.001 0.000 0.314 86 A C -0.540 177.162 177.584 0.195 0.000 1.257 86 A CA -0.827 51.411 52.037 0.336 0.000 0.871 86 A CB 0.126 19.354 19.000 0.380 0.000 1.166 86 A HN 0.759 nan 8.150 nan 0.000 0.522 87 N N 2.496 121.239 118.700 0.072 0.000 2.407 87 N HA 0.454 5.195 4.740 0.001 0.000 0.277 87 N C -1.262 174.218 175.510 -0.050 0.000 0.995 87 N CA -0.115 52.952 53.050 0.029 0.000 0.903 87 N CB 1.880 40.379 38.487 0.020 0.000 1.218 87 N HN 0.553 nan 8.380 nan 0.000 0.487 88 I N 1.140 121.692 120.570 -0.030 0.000 2.355 88 I HA 0.181 4.352 4.170 0.001 0.000 0.288 88 I C -0.411 175.686 176.117 -0.033 0.000 0.999 88 I CA -0.558 60.708 61.300 -0.057 0.000 1.163 88 I CB 1.424 39.408 38.000 -0.026 0.000 1.316 88 I HN 0.257 nan 8.210 nan 0.000 0.454 89 D N 6.934 127.308 120.400 -0.044 0.000 2.440 89 D HA 0.308 4.948 4.640 0.001 0.000 0.252 89 D C 0.622 176.905 176.300 -0.028 0.000 1.180 89 D CA -0.404 53.577 54.000 -0.031 0.000 0.894 89 D CB 1.480 42.262 40.800 -0.030 0.000 1.111 89 D HN 0.417 nan 8.370 nan 0.000 0.544 90 L N 2.266 123.478 121.223 -0.018 0.000 2.362 90 L HA -0.071 4.269 4.340 0.001 0.000 0.219 90 L C 2.330 179.194 176.870 -0.009 0.000 1.134 90 L CA 1.303 56.137 54.840 -0.010 0.000 0.807 90 L CB -0.481 41.578 42.059 -0.001 0.000 0.927 90 L HN 0.470 nan 8.230 nan 0.000 0.447 91 T N -3.984 110.563 114.554 -0.012 0.000 2.995 91 T HA -0.110 4.240 4.350 0.001 0.000 0.269 91 T C 1.269 175.963 174.700 -0.010 0.000 1.091 91 T CA 0.381 62.475 62.100 -0.009 0.000 1.128 91 T CB -0.101 68.761 68.868 -0.010 0.000 0.891 91 T HN 0.135 nan 8.240 nan 0.000 0.492 92 Q N 1.950 121.741 119.800 -0.015 0.000 3.026 92 Q HA 0.241 4.581 4.340 0.001 0.000 0.258 92 Q C 1.139 177.130 176.000 -0.016 0.000 1.388 92 Q CA 0.020 55.813 55.803 -0.017 0.000 1.000 92 Q CB 0.047 28.770 28.738 -0.024 0.000 1.634 92 Q HN 0.434 nan 8.270 nan 0.000 0.571 93 T N 0.915 115.464 114.554 -0.009 0.000 2.649 93 T HA -0.278 4.072 4.350 0.001 0.000 0.268 93 T C 1.564 176.261 174.700 -0.005 0.000 1.036 93 T CA 2.096 64.193 62.100 -0.004 0.000 1.157 93 T CB 0.227 69.095 68.868 0.001 0.000 0.861 93 T HN 0.641 nan 8.240 nan 0.000 0.445 94 A N 1.212 124.029 122.820 -0.006 0.000 1.930 94 A HA 0.058 4.378 4.320 0.001 0.000 0.215 94 A C 1.167 178.743 177.584 -0.012 0.000 1.176 94 A CA 0.726 52.760 52.037 -0.005 0.000 0.632 94 A CB 0.108 19.106 19.000 -0.003 0.000 0.819 94 A HN 0.503 nan 8.150 nan 0.000 0.445 95 N N -0.154 118.533 118.700 -0.022 0.000 2.750 95 N HA 0.187 4.927 4.740 0.001 0.000 0.253 95 N C -2.512 172.965 175.510 -0.055 0.000 1.408 95 N CA -0.899 52.129 53.050 -0.037 0.000 0.780 95 N CB 1.454 39.923 38.487 -0.030 0.000 1.191 95 N HN 0.223 nan 8.380 nan 0.000 0.511 96 P HA -0.014 nan 4.420 nan 0.000 0.225 96 P C 0.437 177.656 177.300 -0.135 0.000 1.156 96 P CA 0.653 63.706 63.100 -0.079 0.000 0.787 96 P CB 0.733 32.396 31.700 -0.061 0.000 0.802 97 V N 0.744 120.534 119.914 -0.206 0.000 2.513 97 V HA 0.487 4.607 4.120 0.001 0.000 0.299 97 V C 0.293 176.258 176.094 -0.215 0.000 1.035 97 V CA -0.426 61.676 62.300 -0.331 0.000 0.889 97 V CB 1.565 32.943 31.823 -0.740 0.000 0.988 97 V HN 0.209 nan 8.190 nan 0.000 0.440 98 S N 4.705 120.310 115.700 -0.158 0.000 2.564 98 S HA 0.812 5.283 4.470 0.001 0.000 0.274 98 S C -1.262 173.337 174.600 -0.003 0.000 1.124 98 S CA -0.890 57.273 58.200 -0.063 0.000 0.869 98 S CB 1.654 64.834 63.200 -0.033 0.000 1.105 98 S HN 0.470 nan 8.310 nan 0.000 0.472 99 L N 2.355 123.611 121.223 0.056 0.000 2.331 99 L HA 0.819 5.159 4.340 0.001 0.000 0.275 99 L C -0.000 176.940 176.870 0.117 0.000 1.022 99 L CA -0.645 54.276 54.840 0.136 0.000 0.812 99 L CB 2.070 44.243 42.059 0.188 0.000 1.257 99 L HN 1.012 nan 8.230 nan 0.000 0.435 100 S N 0.881 116.667 115.700 0.143 0.000 2.569 100 S HA 0.850 5.320 4.470 0.001 0.000 0.280 100 S C -0.856 173.829 174.600 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 1.782 124.668 122.820 0.109 0.000 2.267 101 A HA 0.727 5.047 4.320 0.001 0.000 0.315 101 A C -0.226 177.427 177.584 0.116 0.000 1.297 101 A CA -0.626 51.480 52.037 0.115 0.000 0.865 101 A CB 0.327 19.370 19.000 0.071 0.000 1.165 101 A HN 0.833 nan 8.150 nan 0.000 0.513 102 E N 0.856 121.172 120.200 0.193 0.000 2.263 102 E HA 0.380 4.730 4.350 0.001 0.000 0.264 102 E C 0.693 177.436 176.600 0.238 0.000 0.923 102 E CA -0.240 56.250 56.400 0.151 0.000 0.802 102 E CB 1.537 31.254 29.700 0.028 0.000 1.228 102 E HN 0.668 nan 8.360 nan 0.000 0.417 103 T N -1.784 112.860 114.554 0.151 0.000 3.035 103 T HA 0.188 4.538 4.350 0.001 0.000 0.268 103 T C 0.599 175.406 174.700 0.179 0.000 1.109 103 T CA 0.471 62.672 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 0.852 123.677 122.820 0.009 0.000 2.593 104 A HA 0.640 4.961 4.320 0.001 0.000 0.290 104 A C -0.979 176.268 177.584 -0.562 0.000 1.126 104 A CA -0.943 50.843 52.037 -0.417 0.000 0.695 104 A CB 0.891 19.764 19.000 -0.213 0.000 1.290 104 A HN 0.123 nan 8.150 nan 0.000 0.414 105 N N 1.501 119.703 118.700 -0.830 0.000 2.415 105 N HA 0.077 4.817 4.740 0.001 0.000 0.250 105 N C -0.740 174.760 175.510 -0.017 0.000 1.127 105 N CA -0.012 52.842 53.050 -0.327 0.000 0.945 105 N CB 0.020 38.324 38.487 -0.306 0.000 1.196 105 N HN 0.486 nan 8.380 nan 0.000 0.499 106 N N 1.476 120.344 118.700 0.280 0.000 2.376 106 N HA 0.034 4.774 4.740 0.001 0.000 0.249 106 N C -0.585 175.012 175.510 0.145 0.000 1.140 106 N CA -0.084 53.024 53.050 0.096 0.000 0.870 106 N CB 0.238 38.661 38.487 -0.106 0.000 1.124 106 N HN 0.289 nan 8.380 nan 0.000 0.505 107 S N 1.862 117.678 115.700 0.194 0.000 2.544 107 S HA -0.018 4.452 4.470 0.001 0.000 0.290 107 S C 1.408 176.061 174.600 0.089 0.000 1.276 107 S CA -0.271 58.022 58.200 0.155 0.000 1.075 107 S CB 0.373 63.640 63.200 0.111 0.000 0.849 107 S HN 0.527 nan 8.310 nan 0.000 0.494 108 N N 1.960 120.708 118.700 0.080 0.000 2.250 108 N HA 0.138 4.878 4.740 0.001 0.000 0.190 108 N C 1.004 176.538 175.510 0.040 0.000 1.116 108 N CA 0.471 53.547 53.050 0.042 0.000 0.881 108 N CB -0.401 38.097 38.487 0.019 0.000 1.006 108 N HN 0.768 nan 8.380 nan 0.000 0.491 109 G N 0.230 109.074 108.800 0.073 0.000 2.225 109 G HA2 -0.266 3.695 3.960 0.001 0.000 0.267 109 G HA3 -0.266 3.695 3.960 0.001 0.000 0.267 109 G C -0.271 174.624 174.900 -0.008 0.000 1.024 109 G CA 0.455 45.614 45.100 0.098 0.000 0.784 109 G HN 0.324 nan 8.290 nan 0.000 0.507 110 V N 0.982 120.850 119.914 -0.078 0.000 2.485 110 V HA 0.143 4.264 4.120 0.001 0.000 0.287 110 V C 0.880 176.653 176.094 -0.535 0.000 1.022 110 V CA 0.044 62.224 62.300 -0.200 0.000 1.067 110 V CB 1.425 33.179 31.823 -0.114 0.000 0.967 110 V HN 0.413 nan 8.190 nan 0.000 0.479 111 D N 5.186 125.198 120.400 -0.647 0.000 2.455 111 D HA 0.072 4.713 4.640 0.001 0.000 0.234 111 D C 1.182 177.180 176.300 -0.502 0.000 1.224 111 D CA -0.220 53.170 54.000 -1.015 0.000 0.999 111 D CB 0.469 40.975 40.800 -0.489 0.000 1.072 111 D HN 0.607 nan 8.370 nan 0.000 0.514 112 I N 0.311 120.626 120.570 -0.425 0.000 2.928 112 I HA -0.035 4.135 4.170 0.001 0.000 0.266 112 I C 1.114 177.221 176.117 -0.017 0.000 1.234 112 I CA 0.292 61.521 61.300 -0.119 0.000 1.483 112 I CB -0.063 37.921 38.000 -0.027 0.000 1.097 112 I HN 0.014 nan 8.210 nan 0.000 0.455 113 N N 1.477 120.206 118.700 0.048 0.000 2.424 113 N HA 0.001 4.741 4.740 0.001 0.000 0.178 113 N C 1.038 176.572 175.510 0.040 0.000 1.060 113 N CA 0.625 53.725 53.050 0.084 0.000 0.901 113 N CB -0.101 38.483 38.487 0.161 0.000 0.979 113 N HN 0.566 nan 8.380 nan 0.000 0.451 114 N N -0.488 118.221 118.700 0.015 0.000 2.445 114 N HA 0.104 4.845 4.740 0.001 0.000 0.204 114 N C 0.892 176.396 175.510 -0.011 0.000 1.098 114 N CA 0.305 53.361 53.050 0.010 0.000 0.859 114 N CB 1.479 39.981 38.487 0.024 0.000 1.249 114 N HN 0.071 nan 8.380 nan 0.000 0.462 115 G N 0.296 109.071 108.800 -0.041 0.000 3.105 115 G HA2 0.464 4.425 3.960 0.001 0.000 0.277 115 G HA3 0.464 4.425 3.960 0.001 0.000 0.277 115 G C -0.658 174.214 174.900 -0.047 0.000 1.375 115 G CA -0.272 44.804 45.100 -0.041 0.000 0.962 115 G HN 0.105 nan 8.290 nan 0.000 0.541 116 S N -1.697 113.979 115.700 -0.040 0.000 2.669 116 S HA 0.837 5.307 4.470 0.001 0.000 0.270 116 S C 0.430 175.001 174.600 -0.049 0.000 1.225 116 S CA 0.348 58.526 58.200 -0.036 0.000 0.991 116 S CB 1.238 64.423 63.200 -0.025 0.000 0.987 116 S HN 2.557 nan 8.310 nan 0.000 0.552 117 G N -0.858 107.917 108.800 -0.041 0.000 2.440 117 G HA2 0.180 4.141 3.960 0.001 0.000 0.684 117 G HA3 0.180 4.141 3.960 0.001 0.000 0.684 117 G C -1.338 173.537 174.900 -0.041 0.000 1.309 117 G CA -0.539 44.535 45.100 -0.043 0.000 0.931 117 G HN 1.317 nan 8.290 nan 0.000 0.612 118 V N 0.912 120.806 119.914 -0.034 0.000 2.407 118 V HA 0.584 4.704 4.120 0.001 0.000 0.278 118 V C 0.538 176.621 176.094 -0.018 0.000 1.037 118 V CA -0.604 61.681 62.300 -0.024 0.000 0.900 118 V CB 1.283 33.093 31.823 -0.021 0.000 0.983 118 V HN 0.992 nan 8.190 nan 0.000 0.459 119 L N 6.592 127.814 121.223 -0.002 0.000 2.290 119 L HA 0.470 4.810 4.340 0.001 0.000 0.284 119 L C -0.085 176.825 176.870 0.067 0.000 1.078 119 L CA 0.287 55.145 54.840 0.030 0.000 0.815 119 L CB 0.484 42.582 42.059 0.065 0.000 1.162 119 L HN 0.574 nan 8.230 nan 0.000 0.435 120 K N 4.824 125.278 120.400 0.090 0.000 2.323 120 K HA 0.672 4.992 4.320 0.001 0.000 0.259 120 K C -1.631 175.099 176.600 0.216 0.000 0.947 120 K CA -0.742 55.632 56.287 0.146 0.000 0.819 120 K CB 2.509 35.065 32.500 0.093 0.000 1.109 120 K HN 0.447 nan 8.250 nan 0.000 0.429 121 V N 3.617 123.692 119.914 0.270 0.000 2.612 121 V HA 0.207 4.328 4.120 0.001 0.000 0.301 121 V C -1.013 175.186 176.094 0.175 0.000 1.059 121 V CA -0.814 61.619 62.300 0.221 0.000 0.886 121 V CB 1.472 33.410 31.823 0.190 0.000 1.007 121 V HN 1.048 nan 8.190 nan 0.000 0.426 122 C N 7.125 126.400 119.300 -0.042 0.000 2.585 122 C HA 0.535 4.995 4.460 0.001 0.000 0.406 122 C C 1.135 176.111 174.990 -0.023 0.000 1.312 122 C CA 0.195 59.016 59.018 -0.328 0.000 1.924 122 C CB -0.537 26.914 27.740 -0.482 0.000 2.578 122 C HN 0.976 nan 8.230 nan 0.000 0.580 123 F N 1.721 121.607 119.950 -0.105 0.000 2.789 123 F HA 0.534 5.061 4.527 0.001 0.000 0.320 123 F C -0.020 175.756 175.800 -0.040 0.000 1.079 123 F CA -0.344 57.619 58.000 -0.062 0.000 1.205 123 F CB -0.012 38.947 39.000 -0.070 0.000 1.046 123 F HN 0.348 nan 8.300 nan 0.000 0.586 124 D N 0.858 120.952 120.400 -0.508 0.000 2.756 124 D HA 0.534 5.174 4.640 0.001 0.000 0.226 124 D C -1.178 174.956 176.300 -0.277 0.000 1.186 124 D CA -0.238 53.576 54.000 -0.310 0.000 0.845 124 D CB 3.015 43.622 40.800 -0.321 0.000 1.610 124 D HN 0.094 nan 8.370 nan 0.000 0.465 125 I N 1.746 122.190 120.570 -0.210 0.000 2.411 125 I HA 0.335 4.506 4.170 0.001 0.000 0.284 125 I C -0.658 175.321 176.117 -0.230 0.000 1.012 125 I CA -0.864 60.251 61.300 -0.309 0.000 1.119 125 I CB 1.847 39.648 38.000 -0.333 0.000 1.261 125 I HN -0.054 nan 8.210 nan 0.000 0.448 126 V N 4.932 124.709 119.914 -0.229 0.000 2.334 126 V HA 0.352 4.472 4.120 0.001 0.000 0.281 126 V C 0.209 176.213 176.094 -0.149 0.000 1.016 126 V CA -0.427 61.782 62.300 -0.151 0.000 0.832 126 V CB 1.568 33.326 31.823 -0.109 0.000 0.999 126 V HN 0.685 nan 8.190 nan 0.000 0.439 127 T N 4.003 118.484 114.554 -0.121 0.000 2.806 127 T HA 0.574 4.924 4.350 0.001 0.000 0.290 127 T C 0.369 175.029 174.700 -0.067 0.000 0.966 127 T CA -0.340 61.702 62.100 -0.096 0.000 1.060 127 T CB 1.299 70.115 68.868 -0.086 0.000 0.927 127 T HN 0.888 nan 8.240 nan 0.000 0.485 128 T N -0.487 114.036 114.554 -0.052 0.000 2.942 128 T HA 0.781 5.131 4.350 0.001 0.000 0.289 128 T C 0.368 175.051 174.700 -0.028 0.000 1.044 128 T CA -0.851 61.226 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 -0.172 115.515 115.700 -0.023 0.000 2.667 129 S HA 0.653 5.123 4.470 0.001 0.000 0.292 129 S C 1.616 176.208 174.600 -0.013 0.000 1.108 129 S CA -0.286 57.904 58.200 -0.017 0.000 0.992 129 S CB 0.398 63.589 63.200 -0.016 0.000 1.269 129 S HN 1.143 nan 8.310 nan 0.000 0.528 130 G N -0.240 108.554 108.800 -0.010 0.000 2.572 130 G HA2 0.098 4.058 3.960 0.001 0.000 0.216 130 G HA3 0.098 4.058 3.960 0.001 0.000 0.216 130 G C 1.163 176.058 174.900 -0.008 0.000 1.133 130 G CA 1.047 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 -3.882 110.665 114.554 -0.011 0.000 2.978 131 T HA 0.524 4.875 4.350 0.001 0.000 0.248 131 T C 0.986 175.677 174.700 -0.014 0.000 1.018 131 T CA 0.962 63.056 62.100 -0.011 0.000 1.026 131 T CB 1.079 69.941 68.868 -0.010 0.000 1.032 131 T HN 0.611 nan 8.240 nan 0.000 0.485 132 G N 0.586 109.376 108.800 -0.018 0.000 2.490 132 G HA2 0.477 4.437 3.960 0.001 0.000 0.308 132 G HA3 0.477 4.437 3.960 0.001 0.000 0.308 132 G C -1.733 173.149 174.900 -0.029 0.000 1.286 132 G CA -0.428 44.658 45.100 -0.023 0.000 0.825 132 G HN 0.229 nan 8.290 nan 0.000 0.479 133 V N 1.345 121.237 119.914 -0.037 0.000 2.508 133 V HA 0.348 4.468 4.120 0.001 0.000 0.281 133 V C 1.701 177.771 176.094 -0.040 0.000 1.041 133 V CA 0.934 63.207 62.300 -0.045 0.000 1.016 133 V CB 0.798 32.587 31.823 -0.057 0.000 0.984 133 V HN 1.110 nan 8.190 nan 0.000 0.478 134 T N 0.061 114.590 114.554 -0.041 0.000 3.042 134 T HA 0.178 4.528 4.350 0.001 0.000 0.245 134 T C 0.633 175.310 174.700 -0.038 0.000 1.029 134 T CA 0.537 62.616 62.100 -0.035 0.000 1.120 134 T CB 0.305 69.154 68.868 -0.031 0.000 0.917 134 T HN 0.832 nan 8.240 nan 0.000 0.467 135 S N -0.155 115.516 115.700 -0.048 0.000 2.565 135 S HA 0.628 5.098 4.470 0.001 0.000 0.269 135 S C -1.364 173.198 174.600 -0.063 0.000 1.153 135 S CA -0.804 57.366 58.200 -0.050 0.000 0.835 135 S CB 1.942 65.115 63.200 -0.045 0.000 1.122 135 S HN 0.215 nan 8.310 nan 0.000 0.462 136 T N 1.675 116.194 114.554 -0.058 0.000 2.881 136 T HA 0.635 4.986 4.350 0.001 0.000 0.290 136 T C -1.229 173.441 174.700 -0.051 0.000 1.000 136 T CA -0.727 61.336 62.100 -0.062 0.000 0.978 136 T CB 1.598 70.435 68.868 -0.053 0.000 0.997 136 T HN 0.748 nan 8.240 nan 0.000 0.443 137 K N 3.792 124.155 120.400 -0.061 0.000 2.507 137 K HA 0.511 4.831 4.320 0.001 0.000 0.252 137 K C -2.803 173.775 176.600 -0.037 0.000 0.943 137 K CA -2.258 54.002 56.287 -0.045 0.000 0.808 137 K CB 1.797 34.266 32.500 -0.051 0.000 1.142 137 K HN 0.257 nan 8.250 nan 0.000 0.426 138 P HA 0.158 nan 4.420 nan 0.000 0.276 138 P C -0.228 177.077 177.300 0.009 0.000 1.244 138 P CA -0.567 62.541 63.100 0.013 0.000 0.801 138 P CB 0.771 32.488 31.700 0.029 0.000 1.006 139 I N 1.473 122.058 120.570 0.026 0.000 2.575 139 I HA 0.056 4.227 4.170 0.001 0.000 0.285 139 I C 0.752 176.886 176.117 0.028 0.000 1.085 139 I CA -0.517 60.800 61.300 0.029 0.000 1.403 139 I CB 0.854 38.878 38.000 0.041 0.000 1.409 139 I HN 0.086 nan 8.210 nan 0.000 0.557 140 V N 6.783 126.709 119.914 0.020 0.000 2.673 140 V HA -0.057 4.063 4.120 0.001 0.000 0.303 140 V C 0.568 176.668 176.094 0.010 0.000 1.046 140 V CA -0.209 62.098 62.300 0.011 0.000 1.126 140 V CB 0.085 31.914 31.823 0.010 0.000 0.934 140 V HN 0.677 nan 8.190 nan 0.000 0.487 141 Q N 2.871 122.670 119.800 -0.002 0.000 2.390 141 Q HA 0.288 4.628 4.340 0.001 0.000 0.249 141 Q C -0.191 175.803 176.000 -0.010 0.000 0.996 141 Q CA -0.245 55.552 55.803 -0.010 0.000 0.899 141 Q CB 0.939 29.661 28.738 -0.027 0.000 1.216 141 Q HN 0.788 nan 8.270 nan 0.000 0.465 142 T N 1.579 116.130 114.554 -0.006 0.000 2.794 142 T HA 0.217 4.567 4.350 0.001 0.000 0.296 142 T C 0.131 174.824 174.700 -0.012 0.000 0.949 142 T CA -0.306 61.791 62.100 -0.006 0.000 1.101 142 T CB 0.657 69.525 68.868 0.001 0.000 0.905 142 T HN 0.295 nan 8.240 nan 0.000 0.516 143 S N 3.033 118.726 115.700 -0.012 0.000 2.406 143 S HA 0.262 4.733 4.470 0.001 0.000 0.224 143 S C 0.268 174.861 174.600 -0.011 0.000 1.426 143 S CA -0.784 57.408 58.200 -0.015 0.000 1.179 143 S CB 0.486 63.677 63.200 -0.016 0.000 1.042 143 S HN 0.692 nan 8.310 nan 0.000 0.479 144 T N 4.665 119.212 114.554 -0.011 0.000 2.752 144 T HA 0.401 4.752 4.350 0.001 0.000 0.295 144 T C -0.016 174.679 174.700 -0.008 0.000 0.923 144 T CA 0.011 62.106 62.100 -0.008 0.000 1.112 144 T CB -0.162 68.703 68.868 -0.006 0.000 0.884 144 T HN 0.363 nan 8.240 nan 0.000 0.525 145 L N 2.387 123.607 121.223 -0.006 0.000 2.333 145 L HA 0.502 4.842 4.340 0.001 0.000 0.263 145 L C 1.102 177.970 176.870 -0.004 0.000 1.014 145 L CA -0.978 53.859 54.840 -0.006 0.000 0.820 145 L CB 1.800 43.855 42.059 -0.007 0.000 1.352 145 L HN 0.386 nan 8.230 nan 0.000 0.421 146 D N -0.252 120.147 120.400 -0.003 0.000 2.197 146 D HA 0.022 4.663 4.640 0.001 0.000 0.212 146 D C 0.176 176.474 176.300 -0.003 0.000 0.963 146 D CA 0.898 54.897 54.000 -0.002 0.000 0.864 146 D CB 0.792 41.592 40.800 -0.000 0.000 1.009 146 D HN 0.338 nan 8.370 nan 0.000 0.479 147 S N -0.883 114.814 115.700 -0.004 0.000 2.543 147 S HA 0.599 5.069 4.470 0.001 0.000 0.271 147 S C -1.432 173.165 174.600 -0.006 0.000 1.148 147 S CA -0.741 57.456 58.200 -0.005 0.000 0.914 147 S CB 0.622 63.819 63.200 -0.004 0.000 1.096 147 S HN 0.085 nan 8.310 nan 0.000 0.471 148 I N 3.033 123.598 120.570 -0.008 0.000 2.436 148 I HA 0.432 4.602 4.170 0.001 0.000 0.289 148 I C -0.239 175.872 176.117 -0.010 0.000 1.010 148 I CA -0.601 60.694 61.300 -0.009 0.000 1.098 148 I CB 2.148 40.143 38.000 -0.009 0.000 1.266 148 I HN 0.549 nan 8.210 nan 0.000 0.434 149 S N 6.245 121.939 115.700 -0.009 0.000 2.520 149 S HA 0.655 5.125 4.470 0.001 0.000 0.324 149 S C -0.992 173.602 174.600 -0.010 0.000 1.069 149 S CA -0.444 57.750 58.200 -0.010 0.000 1.121 149 S CB 0.915 64.109 63.200 -0.009 0.000 0.971 149 S HN 0.440 nan 8.310 nan 0.000 0.463 150 V N 5.288 125.195 119.914 -0.012 0.000 2.962 150 V HA 0.526 4.646 4.120 0.001 0.000 0.313 150 V C -0.020 176.067 176.094 -0.012 0.000 1.099 150 V CA -0.741 61.552 62.300 -0.011 0.000 0.971 150 V CB 2.318 34.134 31.823 -0.011 0.000 1.028 150 V HN 0.948 nan 8.190 nan 0.000 0.430 151 N N 1.845 120.538 118.700 -0.011 0.000 2.176 151 N HA 0.124 4.864 4.740 0.001 0.000 0.187 151 N C -0.189 175.313 175.510 -0.012 0.000 1.043 151 N CA 0.893 53.936 53.050 -0.012 0.000 0.851 151 N CB 0.194 38.674 38.487 -0.011 0.000 1.018 151 N HN 0.713 nan 8.380 nan 0.000 0.436 152 D N -0.150 120.243 120.400 -0.011 0.000 2.601 152 D HA 0.366 5.007 4.640 0.001 0.000 0.230 152 D C -0.712 175.582 176.300 -0.010 0.000 1.106 152 D CA -0.310 53.684 54.000 -0.011 0.000 0.873 152 D CB 2.966 43.760 40.800 -0.010 0.000 1.515 152 D HN -0.053 nan 8.370 nan 0.000 0.468 153 M N 0.641 120.235 119.600 -0.010 0.000 2.433 153 M HA 0.300 4.780 4.480 0.001 0.000 0.290 153 M C -1.789 174.506 176.300 -0.009 0.000 1.173 153 M CA -0.263 55.031 55.300 -0.010 0.000 0.905 153 M CB 2.441 35.035 32.600 -0.010 0.000 1.692 153 M HN 0.159 nan 8.290 nan 0.000 0.462 154 T N 3.432 117.981 114.554 -0.009 0.000 2.815 154 T HA 0.543 4.893 4.350 0.001 0.000 0.289 154 T C -0.969 173.726 174.700 -0.008 0.000 1.000 154 T CA -0.530 61.565 62.100 -0.008 0.000 0.958 154 T CB 1.254 70.117 68.868 -0.008 0.000 0.944 154 T HN 0.427 nan 8.240 nan 0.000 0.442 155 V N 3.546 123.456 119.914 -0.007 0.000 2.370 155 V HA 0.314 4.434 4.120 0.001 0.000 0.283 155 V C 1.320 177.411 176.094 -0.006 0.000 1.023 155 V CA -0.406 61.890 62.300 -0.007 0.000 0.857 155 V CB 1.497 33.317 31.823 -0.006 0.000 0.985 155 V HN 1.068 nan 8.190 nan 0.000 0.443 156 S N 3.061 118.757 115.700 -0.007 0.000 2.470 156 S HA 0.136 4.606 4.470 0.001 0.000 0.222 156 S C 1.234 175.831 174.600 -0.006 0.000 1.024 156 S CA 0.477 58.673 58.200 -0.007 0.000 0.931 156 S CB 0.287 63.482 63.200 -0.008 0.000 0.791 156 S HN 0.808 nan 8.310 nan 0.000 0.513 157 G N 0.957 109.754 108.800 -0.005 0.000 3.223 157 G HA2 0.619 4.580 3.960 0.001 0.000 0.198 157 G HA3 0.619 4.580 3.960 0.001 0.000 0.198 157 G C -0.430 174.469 174.900 -0.003 0.000 1.980 157 G CA -0.166 44.931 45.100 -0.004 0.000 0.828 157 G HN 0.461 nan 8.290 nan 0.000 0.680 158 S N -1.130 114.569 115.700 -0.002 0.000 2.579 158 S HA 0.566 5.037 4.470 0.001 0.000 0.272 158 S C -1.135 173.464 174.600 -0.001 0.000 1.141 158 S CA -0.392 57.808 58.200 -0.001 0.000 0.843 158 S CB 1.861 65.061 63.200 0.000 0.000 1.122 158 S HN 0.382 nan 8.310 nan 0.000 0.468 159 I N 1.873 122.442 120.570 -0.001 0.000 2.354 159 I HA 0.330 4.500 4.170 0.001 0.000 0.292 159 I C -0.661 175.456 176.117 -0.001 0.000 0.989 159 I CA -0.454 60.845 61.300 -0.002 0.000 1.188 159 I CB 1.373 39.370 38.000 -0.003 0.000 1.342 159 I HN 0.547 nan 8.210 nan 0.000 0.457 160 D N 6.629 127.029 120.400 -0.001 0.000 2.373 160 D HA 0.429 5.070 4.640 0.001 0.000 0.227 160 D C -0.563 175.736 176.300 -0.001 0.000 1.091 160 D CA -0.368 53.632 54.000 0.001 0.000 0.840 160 D CB 1.140 41.941 40.800 0.002 0.000 1.060 160 D HN 0.310 nan 8.370 nan 0.000 0.502 161 V N 1.793 121.706 119.914 -0.002 0.000 2.881 161 V HA 0.781 4.901 4.120 0.001 0.000 0.316 161 V C -2.404 173.686 176.094 -0.006 0.000 1.070 161 V CA -2.141 60.156 62.300 -0.006 0.000 0.976 161 V CB 1.125 32.943 31.823 -0.008 0.000 1.038 161 V HN 0.417 nan 8.190 nan 0.000 0.446 162 P HA 0.388 nan 4.420 nan 0.000 0.268 162 P C -0.875 176.418 177.300 -0.012 0.000 1.204 162 P CA -0.010 63.085 63.100 -0.009 0.000 0.768 162 P CB 0.852 32.544 31.700 -0.014 0.000 0.842 163 V N 4.066 123.981 119.914 0.001 0.000 2.495 163 V HA 0.369 4.489 4.120 0.001 0.000 0.298 163 V C -0.026 176.090 176.094 0.035 0.000 1.031 163 V CA -0.508 61.799 62.300 0.012 0.000 0.871 163 V CB 1.559 33.396 31.823 0.023 0.000 0.988 163 V HN 0.480 nan 8.190 nan 0.000 0.432 164 Q N 2.076 121.910 119.800 0.057 0.000 2.356 164 Q HA 0.676 5.016 4.340 0.001 0.000 0.270 164 Q C -0.640 175.562 176.000 0.337 0.000 1.058 164 Q CA -0.610 55.286 55.803 0.156 0.000 0.802 164 Q CB 2.900 31.687 28.738 0.080 0.000 1.303 164 Q HN 0.947 nan 8.270 nan 0.000 0.444 165 T N -0.549 114.190 114.554 0.309 0.000 2.887 165 T HA 0.792 5.142 4.350 0.001 0.000 0.288 165 T C -1.014 173.711 174.700 0.041 0.000 1.021 165 T CA -0.823 61.399 62.100 0.203 0.000 1.000 165 T CB 1.531 70.455 68.868 0.094 0.000 1.034 165 T HN 0.392 nan 8.240 nan 0.000 0.467 166 L N 1.194 122.283 121.223 -0.223 0.000 2.526 166 L HA 0.659 4.999 4.340 0.001 0.000 0.263 166 L C -0.949 175.785 176.870 -0.226 0.000 0.943 166 L CA -0.142 54.476 54.840 -0.370 0.000 0.859 166 L CB 2.485 43.962 42.059 -0.971 0.000 1.313 166 L HN 0.929 nan 8.230 nan 0.000 0.406 167 T N 4.085 118.570 114.554 -0.115 0.000 2.771 167 T HA 0.677 5.027 4.350 0.001 0.000 0.281 167 T C -0.780 173.903 174.700 -0.028 0.000 0.982 167 T CA -0.363 61.712 62.100 -0.043 0.000 0.978 167 T CB 1.357 70.218 68.868 -0.012 0.000 0.930 167 T HN 0.360 nan 8.240 nan 0.000 0.447 168 V N 3.795 123.714 119.914 0.008 0.000 2.409 168 V HA 0.334 4.455 4.120 0.001 0.000 0.291 168 V C 0.041 176.181 176.094 0.078 0.000 1.020 168 V CA -0.892 61.432 62.300 0.041 0.000 0.848 168 V CB 1.730 33.583 31.823 0.050 0.000 0.990 168 V HN 0.753 nan 8.190 nan 0.000 0.430 169 E N 3.518 123.761 120.200 0.072 0.000 1.932 169 E HA 0.311 4.661 4.350 0.001 0.000 0.259 169 E C 1.132 177.786 176.600 0.090 0.000 1.099 169 E CA -0.087 56.358 56.400 0.075 0.000 0.970 169 E CB 1.304 31.036 29.700 0.053 0.000 1.143 169 E HN 0.786 nan 8.360 nan 0.000 0.441 170 A N 2.392 125.278 122.820 0.109 0.000 2.024 170 A HA 0.103 4.424 4.320 0.001 0.000 0.220 170 A C 1.166 178.810 177.584 0.100 0.000 1.164 170 A CA 1.255 53.365 52.037 0.122 0.000 0.643 170 A CB -0.258 18.827 19.000 0.142 0.000 0.806 170 A HN 0.680 nan 8.150 nan 0.000 0.451 171 G N -2.138 106.700 108.800 0.062 0.000 2.570 171 G HA2 0.078 4.038 3.960 0.001 0.000 0.686 171 G HA3 0.078 4.038 3.960 0.001 0.000 0.686 171 G C -0.071 174.810 174.900 -0.032 0.000 1.257 171 G CA -0.193 44.923 45.100 0.026 0.000 0.846 171 G HN 0.803 nan 8.290 nan 0.000 0.627 172 N N -0.839 117.820 118.700 -0.070 0.000 2.753 172 N HA -0.234 4.506 4.740 0.001 0.000 0.251 172 N C 1.661 177.089 175.510 -0.137 0.000 1.097 172 N CA 2.725 55.689 53.050 -0.142 0.000 0.786 172 N CB -1.094 37.245 38.487 -0.245 0.000 1.137 172 N HN 2.680 nan 8.380 nan 0.000 0.566 173 G N -0.565 108.193 108.800 -0.071 0.000 2.195 173 G HA2 -0.307 3.653 3.960 0.001 0.000 0.246 173 G HA3 -0.307 3.653 3.960 0.001 0.000 0.246 173 G C -0.063 174.833 174.900 -0.006 0.000 0.984 173 G CA 0.335 45.410 45.100 -0.041 0.000 0.633 173 G HN 0.412 nan 8.290 nan 0.000 0.525 174 L N 1.292 122.508 121.223 -0.011 0.000 2.367 174 L HA 0.697 5.037 4.340 0.001 0.000 0.275 174 L C 0.253 177.201 176.870 0.130 0.000 1.129 174 L CA -0.026 54.848 54.840 0.056 0.000 0.839 174 L CB 1.302 43.388 42.059 0.046 0.000 1.133 174 L HN 0.360 nan 8.230 nan 0.000 0.453 175 Q N 4.893 124.816 119.800 0.205 0.000 2.353 175 Q HA 0.581 4.921 4.340 0.001 0.000 0.268 175 Q C -1.917 174.264 176.000 0.301 0.000 1.045 175 Q CA -0.740 55.198 55.803 0.226 0.000 0.811 175 Q CB 1.572 30.444 28.738 0.224 0.000 1.305 175 Q HN 0.722 nan 8.270 nan 0.000 0.447 176 L N 2.694 124.053 121.223 0.226 0.000 2.341 176 L HA 0.490 4.830 4.340 0.001 0.000 0.278 176 L C -0.503 176.439 176.870 0.119 0.000 1.005 176 L CA -0.874 54.069 54.840 0.171 0.000 0.818 176 L CB 1.916 44.051 42.059 0.126 0.000 1.259 176 L HN 0.534 nan 8.230 nan 0.000 0.418 177 Q N 4.061 123.933 119.800 0.120 0.000 2.381 177 Q HA 0.451 4.791 4.340 0.001 0.000 0.263 177 Q C -1.598 174.415 176.000 0.022 0.000 1.030 177 Q CA -0.726 55.133 55.803 0.094 0.000 0.772 177 Q CB 1.619 30.483 28.738 0.211 0.000 1.232 177 Q HN 0.523 nan 8.270 nan 0.000 0.476 178 L N 2.581 123.780 121.223 -0.040 0.000 2.295 178 L HA 0.538 4.878 4.340 0.001 0.000 0.285 178 L C 0.179 177.108 176.870 0.098 0.000 1.035 178 L CA -0.145 54.693 54.840 -0.004 0.000 0.806 178 L CB 1.889 43.903 42.059 -0.075 0.000 1.214 178 L HN 0.378 nan 8.230 nan 0.000 0.426 179 T N 2.697 117.338 114.554 0.145 0.000 2.815 179 T HA 0.370 4.720 4.350 0.001 0.000 0.289 179 T C -0.524 174.254 174.700 0.131 0.000 1.000 179 T CA -0.732 61.465 62.100 0.162 0.000 0.958 179 T CB 1.147 70.058 68.868 0.071 0.000 0.944 179 T HN 0.419 nan 8.240 nan 0.000 0.442 180 K N 3.312 123.797 120.400 0.142 0.000 2.274 180 K HA 0.483 4.803 4.320 0.001 0.000 0.262 180 K C -0.835 175.722 176.600 -0.071 0.000 0.961 180 K CA -0.754 55.489 56.287 -0.073 0.000 0.833 180 K CB 0.771 33.033 32.500 -0.398 0.000 1.102 180 K HN 0.424 nan 8.250 nan 0.000 0.436 181 K N 2.880 123.240 120.400 -0.068 0.000 2.324 181 K HA 0.164 4.485 4.320 0.001 0.000 0.253 181 K C -0.280 176.296 176.600 -0.041 0.000 0.932 181 K CA -0.825 55.437 56.287 -0.041 0.000 0.799 181 K CB 1.426 33.914 32.500 -0.020 0.000 1.154 181 K HN 0.847 nan 8.250 nan 0.000 0.425 182 N N 1.695 120.374 118.700 -0.035 0.000 2.708 182 N HA -0.288 4.452 4.740 0.001 0.000 0.251 182 N C -0.293 175.190 175.510 -0.046 0.000 1.123 182 N CA 1.191 54.222 53.050 -0.032 0.000 0.739 182 N CB -0.934 37.542 38.487 -0.018 0.000 1.113 182 N HN 0.951 nan 8.380 nan 0.000 0.561 183 N N -1.904 116.750 118.700 -0.077 0.000 2.753 183 N HA -0.249 4.492 4.740 0.001 0.000 0.251 183 N C -0.008 175.453 175.510 -0.083 0.000 1.097 183 N CA 1.804 54.790 53.050 -0.107 0.000 0.786 183 N CB -0.983 37.456 38.487 -0.079 0.000 1.137 183 N HN 0.755 nan 8.380 nan 0.000 0.566 184 D N -1.463 118.906 120.400 -0.052 0.000 3.081 184 D HA 0.185 4.826 4.640 0.001 0.000 0.243 184 D C -0.230 176.101 176.300 0.052 0.000 1.388 184 D CA -0.019 53.990 54.000 0.015 0.000 1.245 184 D CB -0.088 40.730 40.800 0.028 0.000 1.319 184 D HN 0.134 nan 8.370 nan 0.000 0.377 185 L N 2.553 123.808 121.223 0.054 0.000 2.361 185 L HA 0.466 4.806 4.340 0.001 0.000 0.278 185 L C -1.048 175.713 176.870 -0.182 0.000 1.113 185 L CA -0.152 54.679 54.840 -0.015 0.000 0.849 185 L CB 1.114 43.196 42.059 0.038 0.000 1.155 185 L HN -0.075 nan 8.230 nan 0.000 0.452 186 V N 6.886 126.564 119.914 -0.392 0.000 2.495 186 V HA 0.482 4.603 4.120 0.001 0.000 0.298 186 V C 0.026 175.893 176.094 -0.378 0.000 1.031 186 V CA -0.547 61.480 62.300 -0.455 0.000 0.871 186 V CB 1.715 33.024 31.823 -0.855 0.000 0.988 186 V HN 0.591 nan 8.190 nan 0.000 0.432 187 I N 4.489 124.947 120.570 -0.188 0.000 2.389 187 I HA 0.436 4.606 4.170 0.001 0.000 0.288 187 I C -0.618 175.440 176.117 -0.099 0.000 0.999 187 I CA -0.749 60.469 61.300 -0.136 0.000 1.129 187 I CB 2.017 39.959 38.000 -0.098 0.000 1.288 187 I HN 0.286 nan 8.210 nan 0.000 0.444 188 V N 7.168 127.003 119.914 -0.132 0.000 2.394 188 V HA 0.421 4.541 4.120 0.001 0.000 0.282 188 V C 0.111 175.987 176.094 -0.364 0.000 1.031 188 V CA -0.597 61.580 62.300 -0.204 0.000 0.881 188 V CB 1.416 33.108 31.823 -0.218 0.000 0.982 188 V HN 0.656 nan 8.190 nan 0.000 0.451 189 R N 4.056 124.387 120.500 -0.282 0.000 2.343 189 R HA 0.539 4.880 4.340 0.001 0.000 0.320 189 R C -1.275 174.790 176.300 -0.393 0.000 0.956 189 R CA -0.396 55.519 56.100 -0.309 0.000 0.836 189 R CB 1.344 31.620 30.300 -0.040 0.000 1.151 189 R HN 0.499 nan 8.270 nan 0.000 0.450 190 F N 3.131 122.901 119.950 -0.299 0.000 2.396 190 F HA 0.412 4.939 4.527 0.001 0.000 0.343 190 F C 0.196 175.643 175.800 -0.589 0.000 1.104 190 F CA 0.009 57.883 58.000 -0.210 0.000 1.161 190 F CB 0.471 39.484 39.000 0.022 0.000 1.146 190 F HN 0.318 nan 8.300 nan 0.000 0.522 191 F N -0.229 119.906 119.950 0.308 0.000 2.726 191 F HA 0.755 5.283 4.527 0.001 0.000 0.324 191 F C 0.618 176.508 175.800 0.151 0.000 1.140 191 F CA -0.692 57.420 58.000 0.188 0.000 0.964 191 F CB 1.115 40.188 39.000 0.122 0.000 1.399 191 F HN 0.722 nan 8.300 nan 0.000 0.491 192 G N 0.575 109.573 108.800 0.330 0.000 2.632 192 G HA2 0.125 4.086 3.960 0.001 0.000 0.224 192 G HA3 0.125 4.086 3.960 0.001 0.000 0.224 192 G C -1.188 173.787 174.900 0.124 0.000 1.341 192 G CA -0.466 44.741 45.100 0.178 0.000 0.880 192 G HN 0.940 nan 8.290 nan 0.000 0.566 193 S N -1.142 114.593 115.700 0.057 0.000 2.614 193 S HA 0.589 5.059 4.470 0.001 0.000 0.275 193 S C -0.162 174.405 174.600 -0.054 0.000 1.161 193 S CA -0.296 57.916 58.200 0.021 0.000 0.969 193 S CB 1.999 65.211 63.200 0.019 0.000 1.059 193 S HN 1.206 nan 8.310 nan 0.000 0.482 194 V N 3.371 123.222 119.914 -0.106 0.000 2.567 194 V HA 0.832 4.952 4.120 0.001 0.000 0.289 194 V C 0.232 176.166 176.094 -0.268 0.000 1.049 194 V CA -0.306 61.843 62.300 -0.253 0.000 0.969 194 V CB 1.325 32.864 31.823 -0.474 0.000 0.995 194 V HN 1.027 nan 8.190 nan 0.000 0.471 195 S N 2.032 117.552 115.700 -0.300 0.000 2.570 195 S HA 0.516 4.986 4.470 0.001 0.000 0.270 195 S C -0.527 173.895 174.600 -0.296 0.000 1.149 195 S CA -0.850 57.189 58.200 -0.269 0.000 0.837 195 S CB 1.169 64.259 63.200 -0.183 0.000 1.124 195 S HN 0.876 nan 8.310 nan 0.000 0.465 196 N N -0.545 117.991 118.700 -0.274 0.000 2.696 196 N HA -0.179 4.562 4.740 0.001 0.000 0.256 196 N C -1.098 174.205 175.510 -0.346 0.000 1.031 196 N CA 0.906 53.793 53.050 -0.271 0.000 0.730 196 N CB -1.371 36.989 38.487 -0.211 0.000 0.894 196 N HN 0.754 nan 8.380 nan 0.000 0.544 197 I N -0.112 120.201 120.570 -0.428 0.000 2.865 197 I HA 0.364 4.534 4.170 0.001 0.000 0.302 197 I C -1.055 174.810 176.117 -0.421 0.000 1.140 197 I CA -0.444 60.551 61.300 -0.508 0.000 1.021 197 I CB 2.037 39.564 38.000 -0.788 0.000 1.233 197 I HN 0.114 nan 8.210 nan 0.000 0.427 198 Q N 4.393 123.983 119.800 -0.350 0.000 2.387 198 Q HA 0.473 4.814 4.340 0.001 0.000 0.273 198 Q C -1.106 175.020 176.000 0.210 0.000 1.089 198 Q CA -1.186 54.528 55.803 -0.149 0.000 0.824 198 Q CB 2.063 30.542 28.738 -0.431 0.000 1.367 198 Q HN 0.524 nan 8.270 nan 0.000 0.443 199 K N -0.196 120.361 120.400 0.261 0.000 2.484 199 K HA 0.239 4.560 4.320 0.001 0.000 0.280 199 K C 0.625 177.150 176.600 -0.125 0.000 1.013 199 K CA 0.684 57.051 56.287 0.133 0.000 1.029 199 K CB 0.067 32.696 32.500 0.214 0.000 0.902 199 K HN 0.834 nan 8.250 nan 0.000 0.481 200 G N 2.222 110.447 108.800 -0.957 0.000 2.199 200 G HA2 -0.252 3.708 3.960 0.001 0.000 0.254 200 G HA3 -0.252 3.708 3.960 0.001 0.000 0.254 200 G C -0.678 173.907 174.900 -0.525 0.000 0.982 200 G CA -0.001 44.400 45.100 -1.166 0.000 0.632 200 G HN 0.684 nan 8.290 nan 0.000 0.529 201 W N 1.152 122.238 121.300 -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 -0.753 56.481 57.345 -0.184 0.000 1.214 201 W CB 0.421 29.809 29.460 -0.120 0.000 1.169 201 W HN 0.249 nan 8.180 nan 0.000 0.561 202 N N 2.648 121.389 118.700 0.068 0.000 2.513 202 N HA 0.095 4.835 4.740 0.001 0.000 0.268 202 N C -0.004 175.579 175.510 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 38.931 38.487 0.047 0.000 1.083 202 N HN 0.126 nan 8.380 nan 0.000 0.455 203 M N 2.057 121.709 119.600 0.087 0.000 2.238 203 M HA 0.017 4.497 4.480 0.001 0.000 0.347 203 M C 1.402 177.777 176.300 0.126 0.000 1.173 203 M CA 0.143 55.493 55.300 0.082 0.000 1.147 203 M CB 0.632 33.278 32.600 0.077 0.000 1.547 203 M HN 0.720 nan 8.290 nan 0.000 0.455 204 S N 0.819 116.571 115.700 0.087 0.000 2.603 204 S HA 0.076 4.546 4.470 0.001 0.000 0.229 204 S C 0.911 175.575 174.600 0.107 0.000 0.972 204 S CA 0.318 58.576 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 0.732 109.610 108.800 0.129 0.000 2.940 205 G HA2 0.498 4.458 3.960 0.001 0.000 0.164 205 G HA3 0.498 4.458 3.960 0.001 0.000 0.164 205 G C -0.633 174.388 174.900 0.201 0.000 1.326 205 G CA -0.589 44.586 45.100 0.126 0.000 1.020 205 G HN 0.286 nan 8.290 nan 0.000 0.586 206 T N 0.966 115.622 114.554 0.170 0.000 2.916 206 T HA 0.178 4.528 4.350 0.001 0.000 0.303 206 T C -0.669 174.243 174.700 0.352 0.000 1.025 206 T CA 0.182 62.400 62.100 0.196 0.000 1.142 206 T CB 0.520 69.457 68.868 0.115 0.000 0.947 206 T HN 0.258 nan 8.240 nan 0.000 0.544 207 W N 1.923 123.247 121.300 0.040 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 0.083 29.572 29.460 0.047 0.000 1.131 207 W HN 0.291 nan 8.180 nan 0.000 0.606 208 V N 3.641 123.703 119.914 0.247 0.000 2.585 208 V HA -0.098 4.023 4.120 0.001 0.000 0.296 208 V C 0.213 176.434 176.094 0.211 0.000 1.035 208 V CA -0.296 62.109 62.300 0.175 0.000 1.084 208 V CB -0.279 31.632 31.823 0.146 0.000 0.953 208 V HN 0.299 nan 8.190 nan 0.000 0.483 209 D N 3.367 123.874 120.400 0.178 0.000 2.472 209 D HA 0.031 4.672 4.640 0.001 0.000 0.237 209 D C 1.213 177.667 176.300 0.255 0.000 1.141 209 D CA 0.083 54.205 54.000 0.203 0.000 0.875 209 D CB 0.430 41.343 40.800 0.188 0.000 1.192 209 D HN 0.473 nan 8.370 nan 0.000 0.450 210 R N 2.564 123.186 120.500 0.203 0.000 2.134 210 R HA -0.181 4.160 4.340 0.001 0.000 0.248 210 R C -0.904 175.502 176.300 0.176 0.000 1.143 210 R CA 1.581 57.785 56.100 0.174 0.000 0.957 210 R CB -0.787 29.589 30.300 0.128 0.000 0.867 210 R HN 0.383 nan 8.270 nan 0.000 0.441 211 P HA -0.103 nan 4.420 nan 0.000 0.228 211 P C 0.208 177.495 177.300 -0.022 0.000 1.151 211 P CA 1.241 64.386 63.100 0.076 0.000 0.770 211 P CB 0.054 31.788 31.700 0.057 0.000 0.786 212 F N -1.484 118.533 119.950 0.112 0.000 2.678 212 F HA 0.201 4.728 4.527 0.001 0.000 0.305 212 F C 1.197 177.127 175.800 0.217 0.000 1.090 212 F CA -0.406 57.687 58.000 0.155 0.000 1.272 212 F CB 0.134 39.224 39.000 0.149 0.000 1.060 212 F HN -0.391 nan 8.300 nan 0.000 0.576 213 R N 2.749 123.424 120.500 0.292 0.000 2.442 213 R HA 0.141 4.482 4.340 0.001 0.000 0.291 213 R C -2.340 174.070 176.300 0.183 0.000 1.069 213 R CA -1.450 54.772 56.100 0.202 0.000 1.022 213 R CB -0.179 30.212 30.300 0.150 0.000 0.976 213 R HN -0.065 nan 8.270 nan 0.000 0.443 214 P HA 0.083 nan 4.420 nan 0.000 0.276 214 P C -0.296 177.053 177.300 0.081 0.000 1.252 214 P CA -0.227 62.954 63.100 0.135 0.000 0.802 214 P CB 1.129 32.829 31.700 0.001 0.000 1.035 215 A N 1.159 124.032 122.820 0.088 0.000 1.968 215 A HA 0.293 4.613 4.320 0.001 0.000 0.217 215 A C 1.187 178.795 177.584 0.040 0.000 1.169 215 A CA 1.543 53.616 52.037 0.060 0.000 0.638 215 A CB -0.800 18.235 19.000 0.059 0.000 0.812 215 A HN 0.744 nan 8.150 nan 0.000 0.446 216 A N -1.382 121.459 122.820 0.036 0.000 2.413 216 A HA 0.582 4.902 4.320 0.001 0.000 0.307 216 A C -0.168 177.407 177.584 -0.014 0.000 1.087 216 A CA -0.320 51.726 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 0.900 nan 8.150 nan 0.000 0.423 217 V N 1.881 121.781 119.914 -0.023 0.000 2.644 217 V HA 0.140 4.260 4.120 0.001 0.000 0.305 217 V C -0.589 175.470 176.094 -0.059 0.000 1.053 217 V CA 0.719 62.995 62.300 -0.041 0.000 1.186 217 V CB 0.508 32.322 31.823 -0.014 0.000 0.895 217 V HN 0.769 nan 8.190 nan 0.000 0.490 218 Q N 4.996 124.729 119.800 -0.111 0.000 2.333 218 Q HA 0.431 4.772 4.340 0.001 0.000 0.268 218 Q C -0.607 175.362 176.000 -0.052 0.000 1.007 218 Q CA -0.227 55.498 55.803 -0.129 0.000 0.810 218 Q CB 1.898 30.434 28.738 -0.336 0.000 1.264 218 Q HN 0.782 nan 8.270 nan 0.000 0.452 219 S N 3.402 119.096 115.700 -0.011 0.000 2.430 219 S HA 0.494 4.964 4.470 0.001 0.000 0.289 219 S C 0.052 174.680 174.600 0.047 0.000 1.143 219 S CA -0.507 57.731 58.200 0.064 0.000 1.067 219 S CB 0.276 63.416 63.200 -0.100 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 0.485 4.825 4.340 0.001 0.000 0.284 220 L C -0.403 176.558 176.870 0.151 0.000 1.013 220 L CA -0.974 53.965 54.840 0.166 0.000 0.824 220 L CB 1.332 43.542 42.059 0.252 0.000 1.221 220 L HN 0.293 nan 8.230 nan 0.000 0.418 221 V N 2.394 122.311 119.914 0.004 0.000 2.555 221 V HA 0.545 4.665 4.120 0.001 0.000 0.286 221 V C 0.827 176.754 176.094 -0.278 0.000 1.044 221 V CA -0.091 62.100 62.300 -0.180 0.000 1.026 221 V CB 1.048 32.772 31.823 -0.165 0.000 0.981 221 V HN 0.905 nan 8.190 nan 0.000 0.480 222 G N 2.477 110.695 108.800 -0.970 0.000 2.630 222 G HA2 0.585 4.545 3.960 0.001 0.000 0.296 222 G HA3 0.585 4.545 3.960 0.001 0.000 0.296 222 G C -1.488 172.819 174.900 -0.989 0.000 1.285 222 G CA -0.461 43.867 45.100 -1.287 0.000 0.958 222 G HN 0.751 nan 8.290 nan 0.000 0.479 223 H N 0.036 118.795 119.070 -0.518 0.000 2.679 223 H HA 0.437 4.993 4.556 0.001 0.000 0.360 223 H C -1.193 174.100 175.328 -0.059 0.000 1.105 223 H CA -0.620 55.284 56.048 -0.241 0.000 1.196 223 H CB 1.736 31.437 29.762 -0.102 0.000 1.636 223 H HN 0.198 nan 8.280 nan 0.000 0.531 224 F N 2.709 122.412 119.950 -0.411 0.000 2.438 224 F HA 0.280 4.807 4.527 0.001 0.000 0.360 224 F C 1.106 176.687 175.800 -0.364 0.000 1.118 224 F CA -0.306 57.551 58.000 -0.237 0.000 1.164 224 F CB 0.502 39.431 39.000 -0.118 0.000 1.131 224 F HN 0.539 nan 8.300 nan 0.000 0.527 225 A N 3.043 125.920 122.820 0.095 0.000 2.566 225 A HA 0.386 4.706 4.320 0.001 0.000 0.245 225 A C 1.388 179.040 177.584 0.113 0.000 1.056 225 A CA 0.572 52.691 52.037 0.137 0.000 0.757 225 A CB -0.792 18.298 19.000 0.151 0.000 0.979 225 A HN 1.607 nan 8.150 nan 0.000 0.508 226 G N 2.285 111.174 108.800 0.148 0.000 2.155 226 G HA2 -0.244 3.716 3.960 0.001 0.000 0.257 226 G HA3 -0.244 3.716 3.960 0.001 0.000 0.257 226 G C 0.316 175.278 174.900 0.103 0.000 0.983 226 G CA 0.836 46.007 45.100 0.118 0.000 0.676 226 G HN 0.992 nan 8.290 nan 0.000 0.528 227 R N -1.116 119.446 120.500 0.103 0.000 2.930 227 R HA 0.536 4.876 4.340 0.001 0.000 0.257 227 R C -0.456 175.952 176.300 0.179 0.000 1.107 227 R CA -0.896 55.256 56.100 0.088 0.000 0.999 227 R CB 0.789 31.116 30.300 0.045 0.000 1.209 227 R HN -0.038 nan 8.270 nan 0.000 0.486 228 D N 0.717 121.216 120.400 0.164 0.000 2.363 228 D HA 0.028 4.669 4.640 0.001 0.000 0.214 228 D C -0.104 176.320 176.300 0.206 0.000 1.093 228 D CA 0.460 54.585 54.000 0.207 0.000 0.837 228 D CB 0.511 41.387 40.800 0.126 0.000 0.948 228 D HN 0.502 nan 8.370 nan 0.000 0.507 229 T N -1.461 113.208 114.554 0.192 0.000 2.928 229 T HA 0.653 5.004 4.350 0.001 0.000 0.284 229 T C 0.376 175.264 174.700 0.314 0.000 1.008 229 T CA -0.672 61.586 62.100 0.263 0.000 1.057 229 T CB 2.125 71.156 68.868 0.271 0.000 1.018 229 T HN -0.041 nan 8.240 nan 0.000 0.493 230 S N 0.949 116.816 115.700 0.280 0.000 2.704 230 S HA 0.921 5.391 4.470 0.001 0.000 0.296 230 S C -0.989 173.655 174.600 0.074 0.000 1.138 230 S CA -1.064 57.166 58.200 0.049 0.000 0.875 230 S CB 1.389 64.592 63.200 0.005 0.000 1.151 230 S HN 1.148 nan 8.310 nan 0.000 0.500 231 F N -1.763 117.998 119.950 -0.314 0.000 2.715 231 F HA 0.815 5.343 4.527 0.001 0.000 0.318 231 F C -0.868 174.738 175.800 -0.323 0.000 1.141 231 F CA -0.948 56.816 58.000 -0.393 0.000 0.950 231 F CB 1.239 39.815 39.000 -0.707 0.000 1.374 231 F HN 1.040 nan 8.300 nan 0.000 0.477 232 H N 0.551 119.422 119.070 -0.332 0.000 3.012 232 H HA 0.725 5.281 4.556 0.001 0.000 0.367 232 H C -1.992 173.273 175.328 -0.105 0.000 1.211 232 H CA -1.002 54.890 56.048 -0.260 0.000 1.139 232 H CB 2.232 31.890 29.762 -0.173 0.000 1.838 232 H HN 1.033 nan 8.280 nan 0.000 0.550 233 I N -0.115 120.484 120.570 0.049 0.000 2.785 233 I HA 0.498 4.668 4.170 0.001 0.000 0.302 233 I C -1.224 175.027 176.117 0.225 0.000 1.069 233 I CA -0.807 60.548 61.300 0.091 0.000 1.045 233 I CB 2.297 40.431 38.000 0.223 0.000 1.236 233 I HN 0.300 nan 8.210 nan 0.000 0.429 234 D N 5.248 125.772 120.400 0.206 0.000 2.303 234 D HA 0.512 5.152 4.640 0.001 0.000 0.236 234 D C -0.486 175.847 176.300 0.056 0.000 1.068 234 D CA 0.071 54.177 54.000 0.176 0.000 0.830 234 D CB 2.048 43.004 40.800 0.259 0.000 1.109 234 D HN 0.498 nan 8.370 nan 0.000 0.496 235 I N 3.113 123.669 120.570 -0.023 0.000 2.291 235 I HA 0.131 4.302 4.170 0.001 0.000 0.292 235 I C 0.397 176.443 176.117 -0.118 0.000 1.064 235 I CA -0.600 60.641 61.300 -0.099 0.000 1.269 235 I CB 0.324 38.212 38.000 -0.186 0.000 1.418 235 I HN 0.050 nan 8.210 nan 0.000 0.485 236 N N 8.278 126.908 118.700 -0.118 0.000 2.513 236 N HA 0.186 4.926 4.740 0.001 0.000 0.274 236 N C -1.744 173.718 175.510 -0.081 0.000 1.189 236 N CA -1.448 51.541 53.050 -0.102 0.000 0.975 236 N CB 0.926 39.331 38.487 -0.137 0.000 1.157 236 N HN 0.243 nan 8.380 nan 0.000 0.465 237 P HA -0.128 nan 4.420 nan 0.000 0.220 237 P C 0.757 178.074 177.300 0.029 0.000 1.144 237 P CA 1.186 64.288 63.100 0.003 0.000 0.800 237 P CB 0.137 31.847 31.700 0.016 0.000 0.772 238 N N -1.203 117.502 118.700 0.008 0.000 2.515 238 N HA 0.018 4.758 4.740 0.001 0.000 0.185 238 N C 1.347 176.931 175.510 0.123 0.000 1.109 238 N CA 1.187 54.286 53.050 0.082 0.000 0.903 238 N CB -0.942 37.609 38.487 0.108 0.000 0.969 238 N HN 0.217 nan 8.380 nan 0.000 0.450 239 G N -0.574 108.217 108.800 -0.015 0.000 2.213 239 G HA2 -0.282 3.678 3.960 0.001 0.000 0.226 239 G HA3 -0.282 3.678 3.960 0.001 0.000 0.226 239 G C 0.111 174.826 174.900 -0.308 0.000 0.992 239 G CA 0.285 45.397 45.100 0.020 0.000 0.632 239 G HN 0.865 nan 8.290 nan 0.000 0.511 240 S N 0.080 115.221 115.700 -0.931 0.000 2.579 240 S HA 0.663 5.134 4.470 0.001 0.000 0.275 240 S C 0.132 174.391 174.600 -0.570 0.000 1.345 240 S CA -0.141 57.205 58.200 -1.422 0.000 1.031 240 S CB 1.458 63.663 63.200 -1.659 0.000 0.892 240 S HN 0.698 nan 8.310 nan 0.000 0.529 241 I N 1.828 122.162 120.570 -0.394 0.000 2.418 241 I HA 0.287 4.458 4.170 0.001 0.000 0.287 241 I C -0.310 175.763 176.117 -0.074 0.000 1.008 241 I CA -0.455 60.769 61.300 -0.126 0.000 1.104 241 I CB 2.094 40.095 38.000 0.001 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 5.017 119.546 114.554 -0.041 0.000 2.795 242 T HA 0.171 4.521 4.350 0.001 0.000 0.282 242 T C -0.563 174.064 174.700 -0.121 0.000 0.980 242 T CA -0.377 61.662 62.100 -0.101 0.000 1.012 242 T CB 1.161 69.965 68.868 -0.107 0.000 0.936 242 T HN 0.453 nan 8.240 nan 0.000 0.457 243 W N 3.795 124.882 121.300 -0.354 0.000 2.304 243 W HA 0.234 4.895 4.660 0.000 0.000 0.313 243 W C -1.197 174.994 176.519 -0.547 0.000 1.323 243 W CA -0.888 56.272 57.345 -0.308 0.000 1.223 243 W CB 0.533 29.871 29.460 -0.203 0.000 1.237 243 W HN 0.879 nan 8.180 nan 0.000 0.535 244 W N 4.670 125.446 121.300 -0.874 0.000 2.407 244 W HA 0.271 4.931 4.660 0.000 0.000 0.370 244 W C 0.897 176.950 176.519 -0.777 0.000 0.928 244 W CA -0.465 56.400 57.345 -0.799 0.000 2.005 244 W CB 0.432 29.260 29.460 -1.053 0.000 1.171 244 W HN 0.396 nan 8.180 nan 0.000 0.572 245 G N 0.581 108.735 108.800 -1.076 0.000 2.532 245 G HA2 0.593 4.554 3.960 0.001 0.000 0.291 245 G HA3 0.593 4.554 3.960 0.001 0.000 0.291 245 G C -0.091 174.902 174.900 0.155 0.000 1.349 245 G CA -0.394 44.482 45.100 -0.373 0.000 1.038 245 G HN 0.090 nan 8.290 nan 0.000 0.518 246 A N -0.525 122.504 122.820 0.349 0.000 2.327 246 A HA 0.459 4.779 4.320 0.001 0.000 0.255 246 A C 0.429 178.234 177.584 0.368 0.000 1.099 246 A CA -0.500 51.717 52.037 0.300 0.000 0.801 246 A CB 0.019 19.140 19.000 0.202 0.000 1.062 246 A HN 0.572 nan 8.150 nan 0.000 0.496 247 N N -0.018 118.794 118.700 0.188 0.000 2.492 247 N HA 0.290 5.030 4.740 0.001 0.000 0.262 247 N C -0.647 174.852 175.510 -0.018 0.000 1.202 247 N CA 0.524 53.614 53.050 0.065 0.000 0.926 247 N CB 0.254 38.740 38.487 -0.001 0.000 1.078 247 N HN 0.473 nan 8.380 nan 0.000 0.454 248 I N 1.278 121.766 120.570 -0.138 0.000 2.433 248 I HA 0.180 4.350 4.170 0.001 0.000 0.292 248 I C 0.139 176.131 176.117 -0.208 0.000 1.001 248 I CA -1.133 60.048 61.300 -0.198 0.000 1.119 248 I CB 1.580 39.402 38.000 -0.296 0.000 1.289 248 I HN 0.482 nan 8.210 nan 0.000 0.438 249 D N 5.169 125.467 120.400 -0.171 0.000 2.433 249 D HA 0.099 4.740 4.640 0.001 0.000 0.255 249 D C 1.079 177.287 176.300 -0.155 0.000 1.226 249 D CA -0.687 53.222 54.000 -0.151 0.000 1.015 249 D CB 0.630 41.360 40.800 -0.118 0.000 1.091 249 D HN 0.621 nan 8.370 nan 0.000 0.527 250 K N -0.959 119.363 120.400 -0.130 0.000 2.107 250 K HA -0.159 4.161 4.320 0.001 0.000 0.211 250 K C 0.318 176.851 176.600 -0.112 0.000 1.049 250 K CA 1.207 57.424 56.287 -0.117 0.000 0.927 250 K CB -1.238 31.206 32.500 -0.093 0.000 0.714 250 K HN 0.377 nan 8.250 nan 0.000 0.452 251 T N 4.201 118.691 114.554 -0.108 0.000 2.793 251 T HA 0.145 4.495 4.350 0.001 0.000 0.289 251 T C -2.411 172.218 174.700 -0.119 0.000 0.956 251 T CA -1.148 60.892 62.100 -0.100 0.000 1.177 251 T CB 0.888 69.702 68.868 -0.090 0.000 0.897 251 T HN 0.190 nan 8.240 nan 0.000 0.533 252 P HA 0.380 nan 4.420 nan 0.000 0.275 252 P C -0.545 176.700 177.300 -0.091 0.000 1.227 252 P CA -0.420 62.618 63.100 -0.102 0.000 0.781 252 P CB 0.510 32.168 31.700 -0.070 0.000 0.906 253 I N 1.190 121.702 120.570 -0.096 0.000 2.436 253 I HA 0.490 4.660 4.170 0.001 0.000 0.289 253 I C 0.348 176.521 176.117 0.094 0.000 1.010 253 I CA -1.291 59.972 61.300 -0.061 0.000 1.098 253 I CB 1.860 39.688 38.000 -0.286 0.000 1.266 253 I HN 0.267 nan 8.210 nan 0.000 0.434 254 A N 4.202 127.099 122.820 0.127 0.000 2.520 254 A HA 0.441 4.761 4.320 0.001 0.000 0.245 254 A C 0.404 178.132 177.584 0.241 0.000 1.072 254 A CA 0.092 52.225 52.037 0.160 0.000 0.761 254 A CB -0.221 18.863 19.000 0.139 0.000 1.004 254 A HN 0.761 nan 8.150 nan 0.000 0.499 255 T N 1.780 116.436 114.554 0.171 0.000 2.786 255 T HA 0.783 5.134 4.350 0.001 0.000 0.283 255 T C -0.261 174.546 174.700 0.178 0.000 0.992 255 T CA -0.973 61.210 62.100 0.139 0.000 0.954 255 T CB 1.267 70.091 68.868 -0.075 0.000 0.934 255 T HN 0.682 nan 8.240 nan 0.000 0.440 256 R N 1.249 121.862 120.500 0.189 0.000 2.855 256 R HA 0.933 5.274 4.340 0.001 0.000 0.266 256 R C -0.017 176.394 176.300 0.185 0.000 1.034 256 R CA -0.565 55.602 56.100 0.112 0.000 0.944 256 R CB 1.736 32.083 30.300 0.078 0.000 1.219 256 R HN 1.314 nan 8.270 nan 0.000 0.474 257 G N 0.927 109.783 108.800 0.093 0.000 2.375 257 G HA2 -0.084 3.876 3.960 0.001 0.000 0.663 257 G HA3 -0.084 3.876 3.960 0.001 0.000 0.663 257 G C -1.716 173.175 174.900 -0.015 0.000 1.391 257 G CA -1.033 44.124 45.100 0.095 0.000 0.949 257 G HN 0.375 nan 8.290 nan 0.000 0.646 258 N N -0.281 118.379 118.700 -0.068 0.000 2.400 258 N HA 0.757 5.498 4.740 0.001 0.000 0.288 258 N C 0.297 175.738 175.510 -0.114 0.000 1.024 258 N CA 0.472 53.440 53.050 -0.136 0.000 0.894 258 N CB 2.016 40.445 38.487 -0.096 0.000 1.173 258 N HN 1.120 nan 8.380 nan 0.000 0.487 259 G N -0.195 108.508 108.800 -0.162 0.000 2.617 259 G HA2 0.562 4.523 3.960 0.001 0.000 0.306 259 G HA3 0.562 4.523 3.960 0.001 0.000 0.306 259 G C -1.038 173.820 174.900 -0.070 0.000 1.360 259 G CA -0.393 44.656 45.100 -0.086 0.000 0.983 259 G HN 0.390 nan 8.290 nan 0.000 0.496 260 S N -0.076 115.586 115.700 -0.064 0.000 2.532 260 S HA 0.848 5.319 4.470 0.001 0.000 0.301 260 S C -1.108 173.457 174.600 -0.059 0.000 1.083 260 S CA -0.547 57.579 58.200 -0.123 0.000 1.025 260 S CB 1.331 64.410 63.200 -0.202 0.000 1.056 260 S HN 0.868 nan 8.310 nan 0.000 0.494 261 Y N -0.827 119.336 120.300 -0.229 0.000 2.609 261 Y HA 0.799 5.349 4.550 0.001 0.000 0.336 261 Y C -2.053 173.712 175.900 -0.225 0.000 1.129 261 Y CA -1.725 56.238 58.100 -0.228 0.000 1.040 261 Y CB 0.492 38.910 38.460 -0.071 0.000 1.310 261 Y HN 0.404 nan 8.280 nan 0.000 0.460 262 F N 2.479 122.530 119.950 0.169 0.000 2.421 262 F HA 0.526 5.053 4.527 0.001 0.000 0.337 262 F C 0.981 176.894 175.800 0.188 0.000 1.105 262 F CA -1.084 56.961 58.000 0.075 0.000 1.049 262 F CB 1.463 40.492 39.000 0.048 0.000 1.139 262 F HN 0.603 nan 8.300 nan 0.000 0.479 263 I N 1.217 121.969 120.570 0.302 0.000 2.277 263 I HA -0.120 4.051 4.170 0.001 0.000 0.243 263 I C 1.087 177.302 176.117 0.163 0.000 1.094 263 I CA 0.984 62.429 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 0.001 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