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_D 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 0.000 174.698 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 3 I N 2.287 122.843 120.570 -0.023 0.000 2.378 3 I HA 0.477 4.647 4.170 0.000 0.000 0.291 3 I C -0.036 176.042 176.117 -0.063 0.000 0.992 3 I CA -0.948 60.332 61.300 -0.033 0.000 1.154 3 I CB 1.768 39.733 38.000 -0.057 0.000 1.315 3 I HN 0.364 nan 8.210 nan 0.000 0.448 4 K N 5.493 125.864 120.400 -0.049 0.000 2.263 4 K HA 0.403 4.723 4.320 0.000 0.000 0.272 4 K C -0.977 175.424 176.600 -0.331 0.000 1.033 4 K CA -0.504 55.683 56.287 -0.167 0.000 0.884 4 K CB 1.328 33.802 32.500 -0.043 0.000 1.107 4 K HN 0.550 nan 8.250 nan 0.000 0.460 5 N N 2.137 120.529 118.700 -0.513 0.000 2.456 5 N HA 0.335 5.075 4.740 0.000 0.000 0.288 5 N C 0.031 175.170 175.510 -0.618 0.000 1.059 5 N CA -0.288 52.448 53.050 -0.522 0.000 0.946 5 N CB 0.771 38.634 38.487 -1.041 0.000 1.150 5 N HN 0.370 nan 8.380 nan 0.000 0.479 6 F N -0.802 119.248 119.950 0.167 0.000 2.495 6 F HA 0.152 4.679 4.527 0.000 0.000 0.272 6 F C 1.266 177.103 175.800 0.062 0.000 0.919 6 F CA -0.121 57.952 58.000 0.122 0.000 1.178 6 F CB 0.225 39.257 39.000 0.054 0.000 1.030 6 F HN 0.264 nan 8.300 nan 0.000 0.777 7 T N 2.675 117.270 114.554 0.068 0.000 4.099 7 T HA 0.288 4.638 4.350 0.000 0.000 0.223 7 T C -0.937 173.323 174.700 -0.733 0.000 0.968 7 T CA 0.497 62.435 62.100 -0.270 0.000 0.966 7 T CB -1.463 67.215 68.868 -0.316 0.000 1.328 7 T HN -0.128 nan 8.240 nan 0.000 0.783 8 F N 0.672 120.595 119.950 -0.044 0.000 2.613 8 F HA 0.510 5.037 4.527 0.000 0.000 0.310 8 F C -0.144 175.747 175.800 0.152 0.000 1.085 8 F CA -2.417 55.553 58.000 -0.050 0.000 0.945 8 F CB 1.285 40.035 39.000 -0.418 0.000 1.298 8 F HN 0.275 nan 8.300 nan 0.000 0.455 9 F N 0.779 120.896 119.950 0.277 0.000 2.471 9 F HA 0.570 5.097 4.527 0.000 0.000 0.353 9 F C -0.096 175.915 175.800 0.351 0.000 1.113 9 F CA -0.179 57.968 58.000 0.245 0.000 1.262 9 F CB 0.702 39.792 39.000 0.149 0.000 1.146 9 F HN 0.270 nan 8.300 nan 0.000 0.578 10 S N 7.121 122.763 115.700 -0.097 0.000 2.434 10 S HA 0.256 4.726 4.470 0.000 0.000 0.318 10 S C -1.756 172.648 174.600 -0.326 0.000 1.062 10 S CA -0.873 57.165 58.200 -0.271 0.000 1.116 10 S CB 1.184 64.325 63.200 -0.099 0.000 0.977 10 S HN 0.575 nan 8.310 nan 0.000 0.480 11 P HA -0.087 nan 4.420 nan 0.000 0.216 11 P C 0.511 177.813 177.300 0.004 0.000 1.150 11 P CA 1.157 64.183 63.100 -0.122 0.000 0.843 11 P CB 0.148 31.761 31.700 -0.144 0.000 0.787 12 N N -1.889 116.761 118.700 -0.084 0.000 2.275 12 N HA 0.098 4.838 4.740 0.000 0.000 0.236 12 N C -0.183 175.299 175.510 -0.047 0.000 1.154 12 N CA 0.106 53.127 53.050 -0.049 0.000 0.866 12 N CB 0.206 38.651 38.487 -0.070 0.000 1.093 12 N HN -0.106 nan 8.380 nan 0.000 0.515 13 S N -0.702 114.978 115.700 -0.034 0.000 3.358 13 S HA -0.184 4.286 4.470 0.000 0.000 0.309 13 S C 1.370 175.944 174.600 -0.043 0.000 1.247 13 S CA 1.739 59.932 58.200 -0.010 0.000 0.961 13 S CB -1.702 61.510 63.200 0.020 0.000 1.074 13 S HN 0.732 nan 8.310 nan 0.000 0.625 14 T N -3.481 111.009 114.554 -0.107 0.000 2.966 14 T HA 0.308 4.658 4.350 0.000 0.000 0.254 14 T C 1.094 175.665 174.700 -0.215 0.000 0.961 14 T CA 0.402 62.430 62.100 -0.119 0.000 0.915 14 T CB 0.150 68.957 68.868 -0.101 0.000 1.186 14 T HN 0.177 nan 8.240 nan 0.000 0.505 15 E N 1.729 121.696 120.200 -0.389 0.000 2.038 15 E HA 0.039 4.389 4.350 0.000 0.000 0.195 15 E C -0.331 175.759 176.600 -0.850 0.000 1.000 15 E CA 1.374 57.306 56.400 -0.779 0.000 0.803 15 E CB -0.248 28.705 29.700 -1.246 0.000 0.750 15 E HN 0.658 nan 8.360 nan 0.000 0.448 16 F N 0.886 120.782 119.950 -0.090 0.000 2.449 16 F HA 0.320 4.847 4.527 0.000 0.000 0.329 16 F C -2.204 173.601 175.800 0.008 0.000 1.245 16 F CA -2.904 55.043 58.000 -0.088 0.000 1.193 16 F CB 0.465 39.419 39.000 -0.077 0.000 1.425 16 F HN -0.154 nan 8.300 nan 0.000 0.544 17 P HA 0.138 nan 4.420 nan 0.000 0.275 17 P C -0.432 177.049 177.300 0.301 0.000 1.227 17 P CA -0.156 63.045 63.100 0.169 0.000 0.781 17 P CB 2.389 34.150 31.700 0.102 0.000 0.906 18 V N 2.973 123.046 119.914 0.265 0.000 2.348 18 V HA 0.615 4.735 4.120 0.000 0.000 0.270 18 V C 0.329 176.494 176.094 0.117 0.000 1.037 18 V CA -0.188 62.275 62.300 0.271 0.000 0.872 18 V CB 0.235 32.181 31.823 0.205 0.000 1.002 18 V HN 0.696 nan 8.190 nan 0.000 0.464 19 G N 4.470 113.319 108.800 0.082 0.000 2.503 19 G HA2 0.350 4.310 3.960 0.000 0.000 0.257 19 G HA3 0.350 4.310 3.960 0.000 0.000 0.257 19 G C 1.000 175.866 174.900 -0.057 0.000 1.214 19 G CA 0.137 45.250 45.100 0.021 0.000 0.839 19 G HN 1.401 nan 8.290 nan 0.000 0.559 20 S N 1.117 116.807 115.700 -0.018 0.000 2.400 20 S HA -0.215 4.255 4.470 0.000 0.000 0.232 20 S C 1.990 176.560 174.600 -0.050 0.000 1.025 20 S CA 1.518 59.708 58.200 -0.017 0.000 0.993 20 S CB -0.346 62.872 63.200 0.030 0.000 0.808 20 S HN 0.752 nan 8.310 nan 0.000 0.478 21 N N 2.836 121.504 118.700 -0.054 0.000 2.331 21 N HA -0.099 4.641 4.740 0.000 0.000 0.180 21 N C 1.040 176.459 175.510 -0.151 0.000 1.019 21 N CA 1.513 54.529 53.050 -0.057 0.000 0.881 21 N CB -1.169 37.306 38.487 -0.021 0.000 0.972 21 N HN 0.652 nan 8.380 nan 0.000 0.435 22 N N 0.720 119.251 118.700 -0.281 0.000 2.171 22 N HA -0.083 4.657 4.740 0.000 0.000 0.184 22 N C 0.882 176.117 175.510 -0.458 0.000 1.021 22 N CA 1.212 53.952 53.050 -0.517 0.000 0.854 22 N CB -0.077 37.763 38.487 -1.077 0.000 0.994 22 N HN 0.138 nan 8.380 nan 0.000 0.426 23 D N 0.016 120.168 120.400 -0.414 0.000 2.144 23 D HA -0.024 4.616 4.640 0.000 0.000 0.200 23 D C 2.115 178.025 176.300 -0.650 0.000 0.978 23 D CA 0.800 54.428 54.000 -0.619 0.000 0.833 23 D CB -0.635 39.853 40.800 -0.520 0.000 0.961 23 D HN 0.318 nan 8.370 nan 0.000 0.470 24 G N 0.952 109.594 108.800 -0.263 0.000 2.459 24 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 24 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 24 G C 1.623 176.472 174.900 -0.084 0.000 1.183 24 G CA 0.828 45.888 45.100 -0.066 0.000 0.776 24 G HN 0.267 nan 8.290 nan 0.000 0.552 25 K N -0.301 120.026 120.400 -0.121 0.000 2.026 25 K HA -0.012 4.308 4.320 0.000 0.000 0.208 25 K C 2.420 178.950 176.600 -0.118 0.000 1.048 25 K CA 1.109 57.337 56.287 -0.097 0.000 0.929 25 K CB -0.362 32.088 32.500 -0.083 0.000 0.713 25 K HN 0.287 nan 8.250 nan 0.000 0.439 26 L N 0.560 121.657 121.223 -0.211 0.000 1.990 26 L HA -0.238 4.102 4.340 0.000 0.000 0.213 26 L C 2.084 178.925 176.870 -0.049 0.000 1.072 26 L CA 1.833 56.563 54.840 -0.184 0.000 0.755 26 L CB -0.661 41.205 42.059 -0.321 0.000 0.889 26 L HN 0.117 nan 8.230 nan 0.000 0.432 27 Y N -0.465 119.806 120.300 -0.048 0.000 2.181 27 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 27 Y C 2.602 178.471 175.900 -0.052 0.000 1.146 27 Y CA 1.485 59.560 58.100 -0.041 0.000 1.164 27 Y CB -1.032 37.413 38.460 -0.025 0.000 0.982 27 Y HN 0.231 nan 8.280 nan 0.000 0.515 28 M N -1.109 118.535 119.600 0.074 0.000 2.108 28 M HA -0.275 4.205 4.480 0.000 0.000 0.261 28 M C 2.153 178.438 176.300 -0.025 0.000 1.066 28 M CA 1.841 57.125 55.300 -0.026 0.000 1.107 28 M CB -0.450 32.069 32.600 -0.134 0.000 1.356 28 M HN 0.259 nan 8.290 nan 0.000 0.406 29 M N -0.286 119.305 119.600 -0.015 0.000 2.200 29 M HA -0.146 4.334 4.480 0.000 0.000 0.265 29 M C 2.031 178.335 176.300 0.006 0.000 1.066 29 M CA 1.340 56.633 55.300 -0.011 0.000 1.127 29 M CB -0.318 32.274 32.600 -0.013 0.000 1.379 29 M HN 0.259 nan 8.290 nan 0.000 0.420 30 L N -1.127 120.115 121.223 0.032 0.000 2.046 30 L HA -0.180 4.160 4.340 0.000 0.000 0.208 30 L C 2.526 179.405 176.870 0.015 0.000 1.077 30 L CA 1.316 56.177 54.840 0.034 0.000 0.747 30 L CB -0.777 41.325 42.059 0.072 0.000 0.896 30 L HN 0.289 nan 8.230 nan 0.000 0.432 31 T N -1.102 113.460 114.554 0.013 0.000 3.067 31 T HA 0.131 4.481 4.350 0.000 0.000 0.257 31 T C 1.049 175.740 174.700 -0.014 0.000 1.105 31 T CA 0.715 62.811 62.100 -0.006 0.000 1.104 31 T CB -0.129 68.731 68.868 -0.013 0.000 0.925 31 T HN 0.597 nan 8.240 nan 0.000 0.498 32 G N 2.767 111.557 108.800 -0.016 0.000 2.326 32 G HA2 -0.213 3.747 3.960 0.000 0.000 0.286 32 G HA3 -0.213 3.747 3.960 0.000 0.000 0.286 32 G C -0.116 174.764 174.900 -0.033 0.000 1.096 32 G CA 0.507 45.594 45.100 -0.022 0.000 1.003 32 G HN 0.765 nan 8.290 nan 0.000 0.503 33 M N -0.831 118.738 119.600 -0.051 0.000 2.528 33 M HA 0.821 5.302 4.480 0.000 0.000 0.321 33 M C -0.227 176.000 176.300 -0.122 0.000 1.153 33 M CA -0.904 54.355 55.300 -0.069 0.000 0.951 33 M CB 1.956 34.517 32.600 -0.064 0.000 1.705 33 M HN 0.141 nan 8.290 nan 0.000 0.451 34 D N 1.097 121.432 120.400 -0.109 0.000 2.588 34 D HA 0.239 4.879 4.640 0.000 0.000 0.268 34 D C -0.061 176.127 176.300 -0.187 0.000 1.176 34 D CA -0.318 53.591 54.000 -0.151 0.000 1.080 34 D CB 0.156 40.942 40.800 -0.023 0.000 1.186 34 D HN 0.689 nan 8.370 nan 0.000 0.619 35 Y N -1.117 119.203 120.300 0.034 0.000 2.529 35 Y HA 0.204 4.754 4.550 0.000 0.000 0.290 35 Y C 1.603 177.530 175.900 0.046 0.000 1.177 35 Y CA 0.208 58.333 58.100 0.041 0.000 1.305 35 Y CB 0.067 38.549 38.460 0.037 0.000 1.047 35 Y HN 0.078 nan 8.280 nan 0.000 0.522 36 R N -1.075 119.508 120.500 0.139 0.000 2.468 36 R HA 0.179 4.519 4.340 0.000 0.000 0.280 36 R C 0.427 176.770 176.300 0.071 0.000 0.963 36 R CA 0.201 56.363 56.100 0.103 0.000 1.083 36 R CB 0.594 30.944 30.300 0.084 0.000 1.200 36 R HN 0.018 nan 8.270 nan 0.000 0.541 37 T N 0.078 114.665 114.554 0.056 0.000 2.804 37 T HA 0.590 4.940 4.350 0.000 0.000 0.290 37 T C -1.464 173.255 174.700 0.032 0.000 1.099 37 T CA -0.705 61.417 62.100 0.037 0.000 1.011 37 T CB 1.384 70.260 68.868 0.014 0.000 1.291 37 T HN 0.083 nan 8.240 nan 0.000 0.523 38 I N -0.646 119.932 120.570 0.014 0.000 3.264 38 I HA 0.753 4.923 4.170 0.000 0.000 0.315 38 I C -1.536 174.551 176.117 -0.049 0.000 1.154 38 I CA -1.296 59.993 61.300 -0.017 0.000 0.962 38 I CB 1.916 39.904 38.000 -0.019 0.000 1.265 38 I HN 0.524 nan 8.210 nan 0.000 0.463 39 R N 2.558 123.003 120.500 -0.092 0.000 2.534 39 R HA 0.617 4.957 4.340 0.000 0.000 0.301 39 R C -0.761 175.433 176.300 -0.177 0.000 0.961 39 R CA -0.642 55.395 56.100 -0.105 0.000 0.871 39 R CB 1.970 32.221 30.300 -0.081 0.000 1.170 39 R HN 0.723 nan 8.270 nan 0.000 0.446 40 R N 2.300 122.693 120.500 -0.179 0.000 2.604 40 R HA 0.410 4.750 4.340 0.000 0.000 0.281 40 R C -1.519 174.620 176.300 -0.269 0.000 1.020 40 R CA -0.706 55.247 56.100 -0.246 0.000 0.899 40 R CB 1.922 32.107 30.300 -0.191 0.000 1.205 40 R HN 0.485 nan 8.270 nan 0.000 0.450 41 K N 2.313 122.484 120.400 -0.380 0.000 2.565 41 K HA 0.305 4.625 4.320 0.000 0.000 0.249 41 K C -1.710 174.502 176.600 -0.646 0.000 0.958 41 K CA -0.476 55.452 56.287 -0.598 0.000 0.806 41 K CB 1.334 33.245 32.500 -0.980 0.000 1.194 41 K HN 0.399 nan 8.250 nan 0.000 0.434 42 D N 4.581 124.727 120.400 -0.424 0.000 2.393 42 D HA 0.109 4.749 4.640 0.000 0.000 0.232 42 D C 0.267 176.414 176.300 -0.256 0.000 1.192 42 D CA -0.106 53.760 54.000 -0.223 0.000 0.882 42 D CB 0.235 41.001 40.800 -0.056 0.000 1.038 42 D HN 0.592 nan 8.370 nan 0.000 0.499 43 W N 1.840 123.150 121.300 0.017 0.000 2.402 43 W HA -0.111 4.549 4.660 0.000 0.000 0.286 43 W C 1.091 177.621 176.519 0.017 0.000 1.221 43 W CA 0.163 57.516 57.345 0.013 0.000 1.257 43 W CB 0.074 29.542 29.460 0.013 0.000 1.120 43 W HN 0.223 nan 8.180 nan 0.000 0.551 44 S N -1.242 114.581 115.700 0.206 0.000 2.570 44 S HA 0.562 5.032 4.470 0.000 0.000 0.286 44 S C -0.364 174.283 174.600 0.080 0.000 1.099 44 S CA -1.045 57.230 58.200 0.124 0.000 0.913 44 S CB 1.781 65.053 63.200 0.119 0.000 1.085 44 S HN -0.125 nan 8.310 nan 0.000 0.480 45 S N 3.332 119.060 115.700 0.047 0.000 2.533 45 S HA 0.316 4.786 4.470 0.000 0.000 0.282 45 S C -2.270 172.336 174.600 0.011 0.000 1.304 45 S CA -0.416 57.798 58.200 0.023 0.000 1.063 45 S CB -0.237 62.966 63.200 0.006 0.000 0.881 45 S HN 0.591 nan 8.310 nan 0.000 0.493 46 P HA 0.205 nan 4.420 nan 0.000 0.269 46 P C -0.953 176.282 177.300 -0.108 0.000 1.215 46 P CA -0.164 62.873 63.100 -0.105 0.000 0.780 46 P CB 0.376 31.918 31.700 -0.264 0.000 0.898 47 L N 3.005 124.159 121.223 -0.116 0.000 2.313 47 L HA 0.407 4.747 4.340 0.000 0.000 0.283 47 L C 0.198 177.008 176.870 -0.100 0.000 1.013 47 L CA -0.717 54.074 54.840 -0.081 0.000 0.816 47 L CB 1.166 43.199 42.059 -0.044 0.000 1.236 47 L HN 0.258 nan 8.230 nan 0.000 0.419 48 N N 2.001 120.652 118.700 -0.081 0.000 2.426 48 N HA 0.398 5.138 4.740 0.000 0.000 0.275 48 N C -0.547 174.933 175.510 -0.049 0.000 1.019 48 N CA -0.315 52.690 53.050 -0.075 0.000 0.941 48 N CB 1.841 40.286 38.487 -0.070 0.000 1.123 48 N HN 0.573 nan 8.380 nan 0.000 0.486 49 T N -1.006 113.523 114.554 -0.043 0.000 2.965 49 T HA 0.700 5.050 4.350 0.000 0.000 0.306 49 T C 0.496 175.182 174.700 -0.023 0.000 0.991 49 T CA -0.343 61.741 62.100 -0.028 0.000 1.001 49 T CB 1.542 70.398 68.868 -0.021 0.000 0.984 49 T HN 0.679 nan 8.240 nan 0.000 0.446 50 A N 3.523 126.331 122.820 -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 1.022 53.049 52.037 -0.017 0.000 0.716 50 A CB -1.630 17.363 19.000 -0.011 0.000 1.309 50 A HN 1.124 nan 8.150 nan 0.000 0.380 51 L N 1.692 122.906 121.223 -0.015 0.000 2.796 51 L HA 0.310 4.650 4.340 0.000 0.000 0.235 51 L C -0.002 176.859 176.870 -0.014 0.000 1.344 51 L CA -0.075 54.756 54.840 -0.015 0.000 1.245 51 L CB -0.966 41.087 42.059 -0.009 0.000 1.556 51 L HN 0.490 nan 8.230 nan 0.000 0.423 52 N N 0.206 118.892 118.700 -0.024 0.000 2.405 52 N HA 0.354 5.094 4.740 0.000 0.000 0.274 52 N C -1.566 173.910 175.510 -0.057 0.000 1.170 52 N CA -0.403 52.632 53.050 -0.024 0.000 0.848 52 N CB 3.501 41.980 38.487 -0.013 0.000 1.629 52 N HN -0.128 nan 8.380 nan 0.000 0.481 53 V N 1.368 121.235 119.914 -0.079 0.000 2.444 53 V HA 0.303 4.423 4.120 0.000 0.000 0.294 53 V C -0.669 175.297 176.094 -0.214 0.000 1.022 53 V CA -0.432 61.752 62.300 -0.194 0.000 0.850 53 V CB 1.606 33.251 31.823 -0.296 0.000 0.992 53 V HN 0.669 nan 8.190 nan 0.000 0.426 54 Q N 5.567 125.240 119.800 -0.213 0.000 2.340 54 Q HA 0.391 4.731 4.340 0.000 0.000 0.259 54 Q C -1.730 174.159 176.000 -0.185 0.000 0.964 54 Q CA -0.637 55.098 55.803 -0.114 0.000 0.900 54 Q CB 1.055 29.771 28.738 -0.036 0.000 1.228 54 Q HN 0.793 nan 8.270 nan 0.000 0.449 55 Y N 2.994 123.338 120.300 0.073 0.000 2.539 55 Y HA 0.023 4.573 4.550 0.000 0.000 0.352 55 Y C 1.716 177.657 175.900 0.068 0.000 1.004 55 Y CA 0.159 58.307 58.100 0.080 0.000 1.278 55 Y CB 0.960 39.486 38.460 0.111 0.000 1.136 55 Y HN 0.751 nan 8.280 nan 0.000 0.528 56 T N -1.360 113.283 114.554 0.148 0.000 2.770 56 T HA -0.097 4.253 4.350 0.000 0.000 0.263 56 T C 0.638 175.423 174.700 0.142 0.000 1.039 56 T CA 1.205 63.374 62.100 0.115 0.000 1.142 56 T CB -0.015 68.899 68.868 0.076 0.000 0.868 56 T HN 0.422 nan 8.240 nan 0.000 0.435 57 N N 0.847 119.654 118.700 0.178 0.000 2.827 57 N HA 0.255 4.995 4.740 0.000 0.000 0.240 57 N C -2.039 173.632 175.510 0.268 0.000 1.352 57 N CA -0.237 52.943 53.050 0.217 0.000 0.760 57 N CB 1.279 39.898 38.487 0.220 0.000 1.426 57 N HN 0.214 nan 8.380 nan 0.000 0.561 58 T N 1.044 115.709 114.554 0.185 0.000 2.824 58 T HA 0.504 4.854 4.350 0.000 0.000 0.282 58 T C -0.468 174.200 174.700 -0.053 0.000 0.993 58 T CA -0.329 61.797 62.100 0.043 0.000 0.967 58 T CB 1.167 70.041 68.868 0.010 0.000 0.960 58 T HN 0.202 nan 8.240 nan 0.000 0.441 59 S N 2.782 118.431 115.700 -0.085 0.000 2.489 59 S HA 0.702 5.172 4.470 0.000 0.000 0.291 59 S C -0.369 173.929 174.600 -0.504 0.000 1.151 59 S CA -0.661 57.398 58.200 -0.234 0.000 1.082 59 S CB 0.505 63.844 63.200 0.231 0.000 1.019 59 S HN 0.519 nan 8.310 nan 0.000 0.492 60 I N 2.700 122.726 120.570 -0.907 0.000 2.647 60 I HA 0.489 4.659 4.170 0.000 0.000 0.295 60 I C -1.091 174.465 176.117 -0.935 0.000 1.078 60 I CA -0.633 60.084 61.300 -0.972 0.000 1.048 60 I CB 1.922 39.166 38.000 -1.261 0.000 1.239 60 I HN 0.453 nan 8.210 nan 0.000 0.421 61 I N 4.900 125.198 120.570 -0.453 0.000 2.382 61 I HA 0.639 4.809 4.170 0.000 0.000 0.286 61 I C -0.261 175.800 176.117 -0.093 0.000 1.002 61 I CA -0.359 60.827 61.300 -0.190 0.000 1.135 61 I CB 1.719 39.694 38.000 -0.042 0.000 1.288 61 I HN 0.599 nan 8.210 nan 0.000 0.448 62 A N 4.257 127.112 122.820 0.058 0.000 2.353 62 A HA 0.682 5.002 4.320 0.000 0.000 0.299 62 A C 0.580 178.277 177.584 0.189 0.000 1.089 62 A CA -0.111 52.016 52.037 0.149 0.000 0.736 62 A CB 1.224 20.384 19.000 0.268 0.000 1.195 62 A HN 1.101 nan 8.150 nan 0.000 0.447 63 G N 1.265 110.150 108.800 0.142 0.000 2.249 63 G HA2 0.140 4.100 3.960 0.000 0.000 0.273 63 G HA3 0.140 4.100 3.960 0.000 0.000 0.273 63 G C 1.622 176.587 174.900 0.108 0.000 1.036 63 G CA 1.298 46.493 45.100 0.158 0.000 0.824 63 G HN 2.835 nan 8.290 nan 0.000 0.504 64 G N -1.756 107.088 108.800 0.074 0.000 2.168 64 G HA2 -0.272 3.688 3.960 0.000 0.000 0.263 64 G HA3 -0.272 3.688 3.960 0.000 0.000 0.263 64 G C 0.480 175.528 174.900 0.247 0.000 0.977 64 G CA 0.880 46.069 45.100 0.148 0.000 0.659 64 G HN 1.052 nan 8.290 nan 0.000 0.533 65 R N -0.340 120.296 120.500 0.228 0.000 2.229 65 R HA 0.475 4.815 4.340 0.000 0.000 0.328 65 R C -0.509 175.969 176.300 0.297 0.000 1.009 65 R CA -1.024 55.243 56.100 0.278 0.000 0.864 65 R CB 0.795 31.250 30.300 0.259 0.000 1.085 65 R HN 0.327 nan 8.270 nan 0.000 0.453 66 Y N 4.668 125.061 120.300 0.154 0.000 2.313 66 Y HA 0.448 4.998 4.550 0.000 0.000 0.332 66 Y C -0.762 175.230 175.900 0.154 0.000 1.071 66 Y CA -0.658 57.458 58.100 0.026 0.000 1.169 66 Y CB 0.606 39.050 38.460 -0.028 0.000 1.192 66 Y HN 0.560 nan 8.280 nan 0.000 0.487 67 F N 1.690 121.253 119.950 -0.645 0.000 2.668 67 F HA 0.669 5.196 4.527 0.000 0.000 0.309 67 F C -1.733 173.699 175.800 -0.613 0.000 1.117 67 F CA -1.307 56.413 58.000 -0.466 0.000 0.951 67 F CB 1.399 40.273 39.000 -0.210 0.000 1.323 67 F HN 0.369 nan 8.300 nan 0.000 0.451 68 E N 2.140 122.257 120.200 -0.138 0.000 2.222 68 E HA 0.555 4.905 4.350 0.000 0.000 0.267 68 E C -1.465 175.160 176.600 0.042 0.000 0.884 68 E CA -0.915 55.419 56.400 -0.109 0.000 0.764 68 E CB 2.872 32.564 29.700 -0.014 0.000 1.169 68 E HN 0.593 nan 8.360 nan 0.000 0.413 69 L N 4.302 125.540 121.223 0.026 0.000 2.264 69 L HA 0.391 4.731 4.340 0.000 0.000 0.287 69 L C -0.765 176.175 176.870 0.117 0.000 1.039 69 L CA -0.414 54.476 54.840 0.082 0.000 0.829 69 L CB 0.121 42.207 42.059 0.044 0.000 1.211 69 L HN 0.358 nan 8.230 nan 0.000 0.427 70 L N 4.159 125.446 121.223 0.107 0.000 2.318 70 L HA 0.370 4.710 4.340 0.000 0.000 0.277 70 L C 0.080 177.009 176.870 0.098 0.000 1.008 70 L CA -0.577 54.323 54.840 0.100 0.000 0.846 70 L CB 0.885 42.989 42.059 0.075 0.000 1.220 70 L HN 0.652 nan 8.230 nan 0.000 0.423 71 N N 1.590 120.354 118.700 0.108 0.000 2.714 71 N HA -0.227 4.513 4.740 0.000 0.000 0.253 71 N C -0.363 175.209 175.510 0.104 0.000 1.024 71 N CA 0.425 53.530 53.050 0.092 0.000 0.726 71 N CB -0.536 37.989 38.487 0.063 0.000 0.908 71 N HN 0.571 nan 8.380 nan 0.000 0.542 72 E N 0.820 121.113 120.200 0.155 0.000 2.081 72 E HA 0.300 4.650 4.350 0.000 0.000 0.276 72 E C -0.852 175.874 176.600 0.210 0.000 0.950 72 E CA -0.350 56.154 56.400 0.172 0.000 0.776 72 E CB 0.905 30.718 29.700 0.189 0.000 1.094 72 E HN 0.143 nan 8.360 nan 0.000 0.402 73 T N 3.646 118.283 114.554 0.138 0.000 2.799 73 T HA 0.447 4.797 4.350 0.000 0.000 0.286 73 T C -0.605 174.171 174.700 0.126 0.000 0.973 73 T CA -0.602 61.563 62.100 0.108 0.000 1.035 73 T CB 1.017 69.918 68.868 0.055 0.000 0.932 73 T HN 0.234 nan 8.240 nan 0.000 0.469 74 V N 2.689 122.684 119.914 0.134 0.000 2.417 74 V HA 0.665 4.785 4.120 0.000 0.000 0.291 74 V C 0.401 176.536 176.094 0.068 0.000 1.024 74 V CA -1.194 61.183 62.300 0.129 0.000 0.861 74 V CB 1.314 33.261 31.823 0.207 0.000 0.985 74 V HN 1.090 nan 8.190 nan 0.000 0.436 75 A N 6.277 129.129 122.820 0.053 0.000 2.401 75 A HA 0.780 5.100 4.320 0.000 0.000 0.259 75 A C -0.437 177.164 177.584 0.028 0.000 1.103 75 A CA -0.186 51.870 52.037 0.031 0.000 0.789 75 A CB 0.202 19.219 19.000 0.028 0.000 1.035 75 A HN 0.809 nan 8.150 nan 0.000 0.491 76 L N 1.324 122.555 121.223 0.014 0.000 2.322 76 L HA 0.528 4.868 4.340 0.000 0.000 0.269 76 L C 0.397 177.271 176.870 0.007 0.000 1.012 76 L CA -0.852 53.993 54.840 0.008 0.000 0.815 76 L CB 1.613 43.666 42.059 -0.009 0.000 1.295 76 L HN 0.759 nan 8.230 nan 0.000 0.438 77 K N 0.478 120.883 120.400 0.009 0.000 2.205 77 K HA 0.431 4.751 4.320 0.000 0.000 0.279 77 K C 0.038 176.639 176.600 0.000 0.000 1.027 77 K CA -0.388 55.905 56.287 0.009 0.000 0.932 77 K CB 1.300 33.810 32.500 0.018 0.000 1.032 77 K HN 0.775 nan 8.250 nan 0.000 0.466 78 G N 2.500 111.300 108.800 -0.000 0.000 2.527 78 G HA2 0.070 4.030 3.960 0.000 0.000 0.248 78 G HA3 0.070 4.030 3.960 0.000 0.000 0.248 78 G C -0.475 174.423 174.900 -0.004 0.000 1.231 78 G CA -0.217 44.881 45.100 -0.004 0.000 0.838 78 G HN 0.993 nan 8.290 nan 0.000 0.570 79 D N -1.042 119.353 120.400 -0.008 0.000 2.686 79 D HA -0.152 4.488 4.640 0.000 0.000 0.235 79 D C 0.279 176.577 176.300 -0.004 0.000 1.160 79 D CA 1.577 55.573 54.000 -0.007 0.000 0.645 79 D CB -0.778 40.020 40.800 -0.003 0.000 1.039 79 D HN 0.399 nan 8.370 nan 0.000 0.423 80 S N -1.581 114.113 115.700 -0.010 0.000 2.607 80 S HA 0.641 5.111 4.470 0.000 0.000 0.273 80 S C -0.649 173.933 174.600 -0.031 0.000 1.148 80 S CA -0.870 57.327 58.200 -0.005 0.000 0.833 80 S CB 2.339 65.546 63.200 0.010 0.000 1.130 80 S HN -0.033 nan 8.310 nan 0.000 0.470 81 V N 2.858 122.753 119.914 -0.031 0.000 2.334 81 V HA 0.347 4.467 4.120 0.000 0.000 0.267 81 V C -0.630 175.371 176.094 -0.155 0.000 1.040 81 V CA -0.669 61.554 62.300 -0.128 0.000 0.866 81 V CB 0.309 32.057 31.823 -0.125 0.000 1.019 81 V HN 0.736 nan 8.190 nan 0.000 0.468 82 N N 4.150 122.732 118.700 -0.197 0.000 2.422 82 N HA 0.446 5.186 4.740 0.000 0.000 0.266 82 N C -1.155 174.207 175.510 -0.247 0.000 1.007 82 N CA -0.410 52.574 53.050 -0.111 0.000 0.941 82 N CB 0.860 39.314 38.487 -0.054 0.000 1.115 82 N HN 0.566 nan 8.380 nan 0.000 0.492 83 Y N 2.499 122.805 120.300 0.009 0.000 2.454 83 Y HA 0.295 4.845 4.550 0.000 0.000 0.345 83 Y C 0.069 175.945 175.900 -0.041 0.000 0.970 83 Y CA -0.874 57.200 58.100 -0.043 0.000 1.204 83 Y CB 0.484 38.969 38.460 0.042 0.000 1.122 83 Y HN 0.301 nan 8.280 nan 0.000 0.514 84 I N 4.689 125.160 120.570 -0.165 0.000 2.396 84 I HA 0.143 4.313 4.170 0.000 0.000 0.289 84 I C -0.104 175.761 176.117 -0.421 0.000 1.056 84 I CA -0.549 60.594 61.300 -0.263 0.000 1.365 84 I CB -0.246 37.477 38.000 -0.461 0.000 1.407 84 I HN 0.583 nan 8.210 nan 0.000 0.509 85 H N 3.614 122.644 119.070 -0.067 0.000 2.569 85 H HA 0.707 5.263 4.556 0.000 0.000 0.357 85 H C -0.067 175.425 175.328 0.273 0.000 1.153 85 H CA -0.654 55.457 56.048 0.106 0.000 1.193 85 H CB 1.797 31.611 29.762 0.087 0.000 1.602 85 H HN 0.720 nan 8.280 nan 0.000 0.523 86 A N 2.867 125.980 122.820 0.489 0.000 2.276 86 A HA 0.400 4.720 4.320 0.000 0.000 0.316 86 A C -0.547 177.153 177.584 0.194 0.000 1.229 86 A CA -0.828 51.409 52.037 0.333 0.000 0.851 86 A CB 0.143 19.366 19.000 0.371 0.000 1.165 86 A HN 0.760 nan 8.150 nan 0.000 0.513 87 N N 2.530 121.274 118.700 0.072 0.000 2.407 87 N HA 0.442 5.183 4.740 0.000 0.000 0.277 87 N C -1.268 174.212 175.510 -0.050 0.000 0.995 87 N CA -0.110 52.958 53.050 0.029 0.000 0.903 87 N CB 1.860 40.359 38.487 0.019 0.000 1.218 87 N HN 0.555 nan 8.380 nan 0.000 0.487 88 I N 1.161 121.713 120.570 -0.029 0.000 2.355 88 I HA 0.176 4.346 4.170 0.000 0.000 0.288 88 I C -0.374 175.723 176.117 -0.033 0.000 0.999 88 I CA -0.553 60.713 61.300 -0.057 0.000 1.163 88 I CB 1.389 39.373 38.000 -0.026 0.000 1.316 88 I HN 0.256 nan 8.210 nan 0.000 0.454 89 D N 6.978 127.352 120.400 -0.043 0.000 2.454 89 D HA 0.302 4.942 4.640 0.000 0.000 0.247 89 D C 0.655 176.939 176.300 -0.027 0.000 1.129 89 D CA -0.400 53.582 54.000 -0.031 0.000 0.877 89 D CB 1.447 42.230 40.800 -0.030 0.000 1.082 89 D HN 0.419 nan 8.370 nan 0.000 0.537 90 L N 2.258 123.471 121.223 -0.018 0.000 2.362 90 L HA -0.083 4.257 4.340 0.000 0.000 0.219 90 L C 2.332 179.197 176.870 -0.008 0.000 1.134 90 L CA 1.338 56.173 54.840 -0.009 0.000 0.807 90 L CB -0.486 41.572 42.059 -0.001 0.000 0.927 90 L HN 0.471 nan 8.230 nan 0.000 0.447 91 T N -3.998 110.549 114.554 -0.011 0.000 2.995 91 T HA -0.111 4.239 4.350 0.000 0.000 0.269 91 T C 1.270 175.965 174.700 -0.009 0.000 1.091 91 T CA 0.373 62.468 62.100 -0.009 0.000 1.128 91 T CB -0.099 68.763 68.868 -0.010 0.000 0.891 91 T HN 0.129 nan 8.240 nan 0.000 0.492 92 Q N 1.927 121.718 119.800 -0.014 0.000 3.026 92 Q HA 0.242 4.582 4.340 0.000 0.000 0.258 92 Q C 1.143 177.135 176.000 -0.014 0.000 1.388 92 Q CA 0.027 55.821 55.803 -0.016 0.000 1.000 92 Q CB 0.057 28.782 28.738 -0.023 0.000 1.634 92 Q HN 0.428 nan 8.270 nan 0.000 0.571 93 T N 0.844 115.394 114.554 -0.007 0.000 2.649 93 T HA -0.266 4.084 4.350 0.000 0.000 0.268 93 T C 1.556 176.255 174.700 -0.002 0.000 1.036 93 T CA 2.014 64.113 62.100 -0.002 0.000 1.157 93 T CB 0.252 69.122 68.868 0.002 0.000 0.861 93 T HN 0.637 nan 8.240 nan 0.000 0.445 94 A N 1.211 124.029 122.820 -0.003 0.000 1.930 94 A HA 0.060 4.380 4.320 0.000 0.000 0.215 94 A C 1.168 178.747 177.584 -0.008 0.000 1.176 94 A CA 0.737 52.773 52.037 -0.002 0.000 0.632 94 A CB 0.111 19.111 19.000 -0.000 0.000 0.819 94 A HN 0.496 nan 8.150 nan 0.000 0.445 95 N N -0.213 118.477 118.700 -0.018 0.000 2.750 95 N HA 0.187 4.927 4.740 0.000 0.000 0.253 95 N C -2.519 172.960 175.510 -0.052 0.000 1.408 95 N CA -0.895 52.135 53.050 -0.033 0.000 0.780 95 N CB 1.457 39.928 38.487 -0.026 0.000 1.191 95 N HN 0.211 nan 8.380 nan 0.000 0.511 96 P HA -0.017 nan 4.420 nan 0.000 0.222 96 P C 0.472 177.693 177.300 -0.132 0.000 1.153 96 P CA 0.676 63.730 63.100 -0.076 0.000 0.798 96 P CB 0.711 32.377 31.700 -0.058 0.000 0.796 97 V N 0.718 120.511 119.914 -0.202 0.000 2.483 97 V HA 0.487 4.607 4.120 0.000 0.000 0.295 97 V C 0.327 176.295 176.094 -0.210 0.000 1.035 97 V CA -0.414 61.690 62.300 -0.325 0.000 0.896 97 V CB 1.538 32.920 31.823 -0.734 0.000 0.986 97 V HN 0.209 nan 8.190 nan 0.000 0.447 98 S N 4.650 120.257 115.700 -0.155 0.000 2.564 98 S HA 0.811 5.281 4.470 0.000 0.000 0.274 98 S C -1.262 173.337 174.600 -0.002 0.000 1.124 98 S CA -0.893 57.270 58.200 -0.061 0.000 0.869 98 S CB 1.655 64.836 63.200 -0.031 0.000 1.105 98 S HN 0.468 nan 8.310 nan 0.000 0.472 99 L N 2.307 123.564 121.223 0.057 0.000 2.331 99 L HA 0.820 5.160 4.340 0.000 0.000 0.275 99 L C -0.017 176.923 176.870 0.117 0.000 1.022 99 L CA -0.653 54.269 54.840 0.135 0.000 0.812 99 L CB 2.082 44.254 42.059 0.187 0.000 1.257 99 L HN 1.016 nan 8.230 nan 0.000 0.435 100 S N 0.842 116.627 115.700 0.142 0.000 2.569 100 S HA 0.849 5.319 4.470 0.000 0.000 0.280 100 S C -0.865 173.820 174.600 0.142 0.000 1.111 100 S CA -0.817 57.446 58.200 0.105 0.000 0.887 100 S CB 2.163 65.390 63.200 0.046 0.000 1.095 100 S HN 0.719 nan 8.310 nan 0.000 0.476 101 A N 1.779 124.663 122.820 0.107 0.000 2.273 101 A HA 0.736 5.056 4.320 0.000 0.000 0.315 101 A C -0.227 177.425 177.584 0.115 0.000 1.256 101 A CA -0.625 51.480 52.037 0.114 0.000 0.851 101 A CB 0.363 19.406 19.000 0.071 0.000 1.172 101 A HN 0.836 nan 8.150 nan 0.000 0.508 102 E N 0.833 121.147 120.200 0.191 0.000 2.299 102 E HA 0.383 4.733 4.350 0.000 0.000 0.265 102 E C 0.643 177.386 176.600 0.238 0.000 0.911 102 E CA -0.248 56.242 56.400 0.150 0.000 0.789 102 E CB 1.557 31.274 29.700 0.027 0.000 1.246 102 E HN 0.666 nan 8.360 nan 0.000 0.427 103 T N -1.857 112.787 114.554 0.151 0.000 3.035 103 T HA 0.214 4.564 4.350 0.000 0.000 0.268 103 T C 0.581 175.388 174.700 0.177 0.000 1.109 103 T CA 0.440 62.642 62.100 0.169 0.000 1.119 103 T CB 0.094 69.010 68.868 0.079 0.000 0.900 103 T HN 0.425 nan 8.240 nan 0.000 0.503 104 A N 0.870 123.694 122.820 0.006 0.000 2.593 104 A HA 0.639 4.959 4.320 0.000 0.000 0.290 104 A C -0.989 176.253 177.584 -0.570 0.000 1.126 104 A CA -0.947 50.834 52.037 -0.426 0.000 0.695 104 A CB 0.887 19.757 19.000 -0.217 0.000 1.290 104 A HN 0.125 nan 8.150 nan 0.000 0.414 105 N N 1.476 119.671 118.700 -0.841 0.000 2.415 105 N HA 0.076 4.816 4.740 0.000 0.000 0.250 105 N C -0.720 174.779 175.510 -0.018 0.000 1.127 105 N CA 0.006 52.858 53.050 -0.330 0.000 0.945 105 N CB 0.046 38.349 38.487 -0.306 0.000 1.196 105 N HN 0.489 nan 8.380 nan 0.000 0.499 106 N N 1.475 120.346 118.700 0.285 0.000 2.320 106 N HA 0.034 4.774 4.740 0.000 0.000 0.237 106 N C -0.579 175.017 175.510 0.145 0.000 1.129 106 N CA -0.091 53.017 53.050 0.097 0.000 0.854 106 N CB 0.241 38.665 38.487 -0.104 0.000 1.083 106 N HN 0.296 nan 8.380 nan 0.000 0.504 107 S N 1.890 117.707 115.700 0.196 0.000 2.544 107 S HA -0.022 4.448 4.470 0.000 0.000 0.290 107 S C 1.395 176.047 174.600 0.088 0.000 1.276 107 S CA -0.230 58.062 58.200 0.155 0.000 1.075 107 S CB 0.369 63.635 63.200 0.110 0.000 0.849 107 S HN 0.528 nan 8.310 nan 0.000 0.494 108 N N 1.797 120.544 118.700 0.079 0.000 2.220 108 N HA 0.142 4.882 4.740 0.000 0.000 0.195 108 N C 0.989 176.523 175.510 0.039 0.000 1.123 108 N CA 0.441 53.516 53.050 0.042 0.000 0.874 108 N CB -0.373 38.125 38.487 0.018 0.000 0.995 108 N HN 0.770 nan 8.380 nan 0.000 0.498 109 G N 0.274 109.118 108.800 0.072 0.000 2.258 109 G HA2 -0.270 3.690 3.960 0.000 0.000 0.274 109 G HA3 -0.270 3.690 3.960 0.000 0.000 0.274 109 G C -0.242 174.652 174.900 -0.009 0.000 1.021 109 G CA 0.489 45.647 45.100 0.097 0.000 0.798 109 G HN 0.325 nan 8.290 nan 0.000 0.507 110 V N 0.961 120.828 119.914 -0.078 0.000 2.485 110 V HA 0.138 4.258 4.120 0.000 0.000 0.287 110 V C 0.877 176.652 176.094 -0.532 0.000 1.022 110 V CA 0.068 62.248 62.300 -0.199 0.000 1.067 110 V CB 1.418 33.172 31.823 -0.115 0.000 0.967 110 V HN 0.414 nan 8.190 nan 0.000 0.479 111 D N 5.182 125.198 120.400 -0.640 0.000 2.416 111 D HA 0.078 4.718 4.640 0.000 0.000 0.240 111 D C 1.164 177.160 176.300 -0.507 0.000 1.250 111 D CA -0.236 53.154 54.000 -1.017 0.000 0.967 111 D CB 0.482 40.989 40.800 -0.489 0.000 1.059 111 D HN 0.603 nan 8.370 nan 0.000 0.512 112 I N 0.335 120.647 120.570 -0.431 0.000 2.928 112 I HA -0.022 4.148 4.170 0.000 0.000 0.266 112 I C 1.089 177.195 176.117 -0.019 0.000 1.234 112 I CA 0.263 61.489 61.300 -0.122 0.000 1.483 112 I CB -0.053 37.928 38.000 -0.031 0.000 1.097 112 I HN 0.016 nan 8.210 nan 0.000 0.455 113 N N 1.423 120.150 118.700 0.045 0.000 2.424 113 N HA 0.000 4.740 4.740 0.000 0.000 0.178 113 N C 1.031 176.566 175.510 0.041 0.000 1.060 113 N CA 0.580 53.680 53.050 0.083 0.000 0.901 113 N CB -0.088 38.495 38.487 0.160 0.000 0.979 113 N HN 0.526 nan 8.380 nan 0.000 0.451 114 N N -0.486 118.223 118.700 0.015 0.000 2.397 114 N HA 0.119 4.859 4.740 0.000 0.000 0.190 114 N C 0.815 176.317 175.510 -0.012 0.000 1.099 114 N CA 0.319 53.375 53.050 0.010 0.000 0.876 114 N CB 1.589 40.090 38.487 0.023 0.000 1.143 114 N HN 0.091 nan 8.380 nan 0.000 0.468 115 G N 0.002 108.777 108.800 -0.042 0.000 3.022 115 G HA2 0.463 4.423 3.960 0.000 0.000 0.284 115 G HA3 0.463 4.423 3.960 0.000 0.000 0.284 115 G C -0.765 174.106 174.900 -0.048 0.000 1.375 115 G CA -0.284 44.791 45.100 -0.042 0.000 0.902 115 G HN 0.095 nan 8.290 nan 0.000 0.538 116 S N -1.649 114.027 115.700 -0.040 0.000 2.669 116 S HA 0.849 5.319 4.470 0.000 0.000 0.270 116 S C 0.462 175.033 174.600 -0.049 0.000 1.225 116 S CA 0.358 58.536 58.200 -0.036 0.000 0.991 116 S CB 1.254 64.439 63.200 -0.025 0.000 0.987 116 S HN 2.586 nan 8.310 nan 0.000 0.552 117 G N -0.931 107.844 108.800 -0.041 0.000 2.440 117 G HA2 0.178 4.138 3.960 0.000 0.000 0.684 117 G HA3 0.178 4.138 3.960 0.000 0.000 0.684 117 G C -1.350 173.526 174.900 -0.041 0.000 1.309 117 G CA -0.537 44.537 45.100 -0.043 0.000 0.931 117 G HN 1.325 nan 8.290 nan 0.000 0.612 118 V N 0.910 120.803 119.914 -0.034 0.000 2.394 118 V HA 0.581 4.701 4.120 0.000 0.000 0.282 118 V C 0.533 176.616 176.094 -0.018 0.000 1.031 118 V CA -0.613 61.672 62.300 -0.025 0.000 0.881 118 V CB 1.274 33.084 31.823 -0.021 0.000 0.982 118 V HN 0.991 nan 8.190 nan 0.000 0.451 119 L N 6.624 127.845 121.223 -0.003 0.000 2.290 119 L HA 0.461 4.801 4.340 0.000 0.000 0.284 119 L C -0.070 176.839 176.870 0.065 0.000 1.078 119 L CA 0.304 55.161 54.840 0.029 0.000 0.815 119 L CB 0.450 42.547 42.059 0.064 0.000 1.162 119 L HN 0.574 nan 8.230 nan 0.000 0.435 120 K N 4.793 125.246 120.400 0.088 0.000 2.323 120 K HA 0.673 4.993 4.320 0.000 0.000 0.259 120 K C -1.625 175.103 176.600 0.213 0.000 0.947 120 K CA -0.745 55.628 56.287 0.144 0.000 0.819 120 K CB 2.509 35.065 32.500 0.093 0.000 1.109 120 K HN 0.446 nan 8.250 nan 0.000 0.429 121 V N 3.638 123.712 119.914 0.267 0.000 2.612 121 V HA 0.203 4.323 4.120 0.000 0.000 0.301 121 V C -1.001 175.198 176.094 0.176 0.000 1.059 121 V CA -0.815 61.617 62.300 0.220 0.000 0.886 121 V CB 1.454 33.390 31.823 0.189 0.000 1.007 121 V HN 1.050 nan 8.190 nan 0.000 0.426 122 C N 7.121 126.397 119.300 -0.041 0.000 2.585 122 C HA 0.532 4.992 4.460 0.000 0.000 0.406 122 C C 1.136 176.110 174.990 -0.026 0.000 1.312 122 C CA 0.216 59.035 59.018 -0.331 0.000 1.924 122 C CB -0.528 26.920 27.740 -0.486 0.000 2.578 122 C HN 0.978 nan 8.230 nan 0.000 0.580 123 F N 1.691 121.575 119.950 -0.109 0.000 2.834 123 F HA 0.535 5.062 4.527 0.000 0.000 0.332 123 F C -0.036 175.738 175.800 -0.044 0.000 1.056 123 F CA -0.356 57.604 58.000 -0.066 0.000 1.178 123 F CB -0.015 38.940 39.000 -0.074 0.000 1.037 123 F HN 0.348 nan 8.300 nan 0.000 0.580 124 D N 0.870 120.963 120.400 -0.511 0.000 2.756 124 D HA 0.536 5.176 4.640 0.000 0.000 0.226 124 D C -1.178 174.954 176.300 -0.280 0.000 1.186 124 D CA -0.234 53.579 54.000 -0.312 0.000 0.845 124 D CB 3.027 43.634 40.800 -0.322 0.000 1.610 124 D HN 0.093 nan 8.370 nan 0.000 0.465 125 I N 1.719 122.162 120.570 -0.212 0.000 2.411 125 I HA 0.338 4.508 4.170 0.000 0.000 0.284 125 I C -0.662 175.317 176.117 -0.231 0.000 1.012 125 I CA -0.864 60.249 61.300 -0.311 0.000 1.119 125 I CB 1.860 39.659 38.000 -0.335 0.000 1.261 125 I HN -0.055 nan 8.210 nan 0.000 0.448 126 V N 4.929 124.705 119.914 -0.230 0.000 2.378 126 V HA 0.356 4.476 4.120 0.000 0.000 0.288 126 V C 0.200 176.205 176.094 -0.150 0.000 1.016 126 V CA -0.427 61.782 62.300 -0.152 0.000 0.840 126 V CB 1.593 33.350 31.823 -0.109 0.000 0.994 126 V HN 0.686 nan 8.190 nan 0.000 0.431 127 T N 3.991 118.472 114.554 -0.121 0.000 2.837 127 T HA 0.577 4.927 4.350 0.000 0.000 0.285 127 T C 0.360 175.020 174.700 -0.067 0.000 0.984 127 T CA -0.344 61.698 62.100 -0.097 0.000 1.049 127 T CB 1.306 70.122 68.868 -0.086 0.000 0.947 127 T HN 0.889 nan 8.240 nan 0.000 0.472 128 T N -0.493 114.029 114.554 -0.052 0.000 2.942 128 T HA 0.780 5.130 4.350 0.000 0.000 0.289 128 T C 0.374 175.057 174.700 -0.028 0.000 1.044 128 T CA -0.852 61.226 62.100 -0.038 0.000 1.023 128 T CB 1.639 70.488 68.868 -0.032 0.000 1.123 128 T HN 0.568 nan 8.240 nan 0.000 0.512 129 S N -0.143 115.544 115.700 -0.023 0.000 2.667 129 S HA 0.651 5.121 4.470 0.000 0.000 0.292 129 S C 1.622 176.214 174.600 -0.013 0.000 1.108 129 S CA -0.284 57.906 58.200 -0.017 0.000 0.992 129 S CB 0.373 63.564 63.200 -0.016 0.000 1.269 129 S HN 1.143 nan 8.310 nan 0.000 0.528 130 G N -0.244 108.550 108.800 -0.010 0.000 2.572 130 G HA2 0.101 4.061 3.960 0.000 0.000 0.216 130 G HA3 0.101 4.061 3.960 0.000 0.000 0.216 130 G C 1.155 176.050 174.900 -0.008 0.000 1.133 130 G CA 1.044 46.139 45.100 -0.008 0.000 0.791 130 G HN 0.935 nan 8.290 nan 0.000 0.538 131 T N -3.943 110.604 114.554 -0.010 0.000 2.978 131 T HA 0.525 4.875 4.350 0.000 0.000 0.248 131 T C 0.968 175.660 174.700 -0.014 0.000 1.018 131 T CA 0.948 63.041 62.100 -0.011 0.000 1.026 131 T CB 1.114 69.976 68.868 -0.010 0.000 1.032 131 T HN 0.613 nan 8.240 nan 0.000 0.485 132 G N 0.586 109.375 108.800 -0.018 0.000 2.490 132 G HA2 0.479 4.439 3.960 0.000 0.000 0.308 132 G HA3 0.479 4.439 3.960 0.000 0.000 0.308 132 G C -1.744 173.138 174.900 -0.029 0.000 1.286 132 G CA -0.434 44.651 45.100 -0.023 0.000 0.825 132 G HN 0.227 nan 8.290 nan 0.000 0.479 133 V N 1.313 121.205 119.914 -0.037 0.000 2.508 133 V HA 0.352 4.472 4.120 0.000 0.000 0.281 133 V C 1.696 177.766 176.094 -0.040 0.000 1.041 133 V CA 0.915 63.188 62.300 -0.045 0.000 1.016 133 V CB 0.818 32.607 31.823 -0.057 0.000 0.984 133 V HN 1.113 nan 8.190 nan 0.000 0.478 134 T N 0.029 114.559 114.554 -0.041 0.000 3.042 134 T HA 0.180 4.530 4.350 0.000 0.000 0.245 134 T C 0.630 175.307 174.700 -0.039 0.000 1.029 134 T CA 0.537 62.616 62.100 -0.035 0.000 1.120 134 T CB 0.304 69.153 68.868 -0.031 0.000 0.917 134 T HN 0.836 nan 8.240 nan 0.000 0.467 135 S N -0.184 115.487 115.700 -0.048 0.000 2.565 135 S HA 0.627 5.097 4.470 0.000 0.000 0.269 135 S C -1.369 173.193 174.600 -0.064 0.000 1.153 135 S CA -0.805 57.365 58.200 -0.050 0.000 0.835 135 S CB 1.926 65.099 63.200 -0.046 0.000 1.122 135 S HN 0.215 nan 8.310 nan 0.000 0.462 136 T N 1.642 116.161 114.554 -0.058 0.000 2.881 136 T HA 0.642 4.992 4.350 0.000 0.000 0.290 136 T C -1.242 173.427 174.700 -0.051 0.000 1.000 136 T CA -0.731 61.331 62.100 -0.062 0.000 0.978 136 T CB 1.617 70.453 68.868 -0.053 0.000 0.997 136 T HN 0.754 nan 8.240 nan 0.000 0.443 137 K N 3.734 124.097 120.400 -0.062 0.000 2.507 137 K HA 0.516 4.836 4.320 0.000 0.000 0.252 137 K C -2.809 173.768 176.600 -0.038 0.000 0.943 137 K CA -2.252 54.008 56.287 -0.046 0.000 0.808 137 K CB 1.820 34.289 32.500 -0.052 0.000 1.142 137 K HN 0.257 nan 8.250 nan 0.000 0.426 138 P HA 0.161 nan 4.420 nan 0.000 0.276 138 P C -0.242 177.062 177.300 0.007 0.000 1.244 138 P CA -0.571 62.535 63.100 0.011 0.000 0.801 138 P CB 0.772 32.487 31.700 0.026 0.000 1.006 139 I N 1.451 122.036 120.570 0.024 0.000 2.575 139 I HA 0.060 4.230 4.170 0.000 0.000 0.285 139 I C 0.766 176.899 176.117 0.026 0.000 1.085 139 I CA -0.526 60.790 61.300 0.027 0.000 1.403 139 I CB 0.865 38.888 38.000 0.038 0.000 1.409 139 I HN 0.086 nan 8.210 nan 0.000 0.557 140 V N 6.765 126.690 119.914 0.018 0.000 2.673 140 V HA -0.059 4.061 4.120 0.000 0.000 0.303 140 V C 0.561 176.659 176.094 0.008 0.000 1.046 140 V CA -0.201 62.105 62.300 0.009 0.000 1.126 140 V CB 0.102 31.930 31.823 0.008 0.000 0.934 140 V HN 0.678 nan 8.190 nan 0.000 0.487 141 Q N 2.815 122.612 119.800 -0.005 0.000 2.390 141 Q HA 0.306 4.646 4.340 0.000 0.000 0.249 141 Q C -0.246 175.747 176.000 -0.012 0.000 0.996 141 Q CA -0.231 55.565 55.803 -0.012 0.000 0.899 141 Q CB 1.046 29.766 28.738 -0.029 0.000 1.216 141 Q HN 0.781 nan 8.270 nan 0.000 0.465 142 T N 1.607 116.156 114.554 -0.007 0.000 2.817 142 T HA 0.250 4.600 4.350 0.000 0.000 0.293 142 T C 0.044 174.736 174.700 -0.013 0.000 0.964 142 T CA -0.330 61.765 62.100 -0.007 0.000 1.085 142 T CB 0.852 69.719 68.868 -0.000 0.000 0.921 142 T HN 0.288 nan 8.240 nan 0.000 0.502 143 S N 2.854 118.546 115.700 -0.013 0.000 2.520 143 S HA 0.364 4.834 4.470 0.000 0.000 0.324 143 S C 0.162 174.755 174.600 -0.011 0.000 1.069 143 S CA -0.755 57.436 58.200 -0.015 0.000 1.121 143 S CB 0.713 63.903 63.200 -0.016 0.000 0.971 143 S HN 0.669 nan 8.310 nan 0.000 0.463 144 T N 5.262 119.808 114.554 -0.012 0.000 2.738 144 T HA 0.497 4.847 4.350 0.000 0.000 0.298 144 T C -0.207 174.488 174.700 -0.008 0.000 0.962 144 T CA -0.308 61.787 62.100 -0.008 0.000 0.972 144 T CB -0.099 68.765 68.868 -0.007 0.000 0.928 144 T HN 0.363 nan 8.240 nan 0.000 0.474 145 L N 2.262 123.481 121.223 -0.006 0.000 2.341 145 L HA 0.523 4.863 4.340 0.000 0.000 0.267 145 L C 1.113 177.981 176.870 -0.003 0.000 1.009 145 L CA -0.990 53.847 54.840 -0.005 0.000 0.819 145 L CB 1.775 43.830 42.059 -0.007 0.000 1.323 145 L HN 0.387 nan 8.230 nan 0.000 0.425 146 D N -0.014 120.385 120.400 -0.003 0.000 2.202 146 D HA -0.013 4.627 4.640 0.000 0.000 0.214 146 D C 0.260 176.558 176.300 -0.003 0.000 0.967 146 D CA 0.956 54.955 54.000 -0.001 0.000 0.871 146 D CB 0.696 41.496 40.800 0.000 0.000 1.020 146 D HN 0.340 nan 8.370 nan 0.000 0.474 147 S N -0.763 114.935 115.700 -0.003 0.000 2.575 147 S HA 0.601 5.071 4.470 0.000 0.000 0.278 147 S C -1.183 173.413 174.600 -0.006 0.000 1.139 147 S CA -0.755 57.442 58.200 -0.005 0.000 0.954 147 S CB 0.522 63.720 63.200 -0.004 0.000 1.054 147 S HN 0.109 nan 8.310 nan 0.000 0.483 148 I N 3.052 123.618 120.570 -0.007 0.000 2.433 148 I HA 0.444 4.614 4.170 0.000 0.000 0.292 148 I C -0.115 175.996 176.117 -0.009 0.000 1.001 148 I CA -0.615 60.680 61.300 -0.008 0.000 1.119 148 I CB 2.168 40.163 38.000 -0.009 0.000 1.289 148 I HN 0.546 nan 8.210 nan 0.000 0.438 149 S N 5.715 121.410 115.700 -0.009 0.000 2.474 149 S HA 0.691 5.161 4.470 0.000 0.000 0.321 149 S C -1.012 173.581 174.600 -0.010 0.000 1.080 149 S CA -0.457 57.737 58.200 -0.010 0.000 1.106 149 S CB 1.119 64.313 63.200 -0.009 0.000 0.984 149 S HN 0.434 nan 8.310 nan 0.000 0.464 150 V N 5.330 125.237 119.914 -0.012 0.000 3.007 150 V HA 0.529 4.649 4.120 0.000 0.000 0.311 150 V C -0.217 175.869 176.094 -0.012 0.000 1.120 150 V CA -0.696 61.597 62.300 -0.011 0.000 0.980 150 V CB 2.364 34.180 31.823 -0.011 0.000 1.033 150 V HN 0.974 nan 8.190 nan 0.000 0.429 151 N N 1.839 120.532 118.700 -0.011 0.000 2.245 151 N HA 0.168 4.908 4.740 0.000 0.000 0.185 151 N C -0.254 175.249 175.510 -0.012 0.000 1.036 151 N CA 0.796 53.838 53.050 -0.012 0.000 0.857 151 N CB 0.258 38.739 38.487 -0.011 0.000 1.015 151 N HN 0.724 nan 8.380 nan 0.000 0.436 152 D N -0.052 120.342 120.400 -0.011 0.000 2.671 152 D HA 0.337 4.977 4.640 0.000 0.000 0.232 152 D C -0.713 175.581 176.300 -0.010 0.000 1.114 152 D CA -0.304 53.690 54.000 -0.011 0.000 0.858 152 D CB 2.978 43.772 40.800 -0.010 0.000 1.544 152 D HN -0.044 nan 8.370 nan 0.000 0.471 153 M N 0.706 120.300 119.600 -0.010 0.000 2.433 153 M HA 0.329 4.810 4.480 0.000 0.000 0.290 153 M C -1.756 174.539 176.300 -0.009 0.000 1.173 153 M CA -0.246 55.048 55.300 -0.010 0.000 0.905 153 M CB 2.416 35.010 32.600 -0.010 0.000 1.692 153 M HN 0.156 nan 8.290 nan 0.000 0.462 154 T N 3.421 117.970 114.554 -0.009 0.000 2.792 154 T HA 0.604 4.954 4.350 0.000 0.000 0.280 154 T C -1.025 173.671 174.700 -0.008 0.000 0.990 154 T CA -0.533 61.562 62.100 -0.008 0.000 0.960 154 T CB 1.485 70.349 68.868 -0.008 0.000 0.939 154 T HN 0.457 nan 8.240 nan 0.000 0.439 155 V N 3.373 123.282 119.914 -0.007 0.000 2.384 155 V HA 0.328 4.448 4.120 0.000 0.000 0.287 155 V C 1.202 177.292 176.094 -0.006 0.000 1.020 155 V CA -0.504 61.792 62.300 -0.007 0.000 0.850 155 V CB 1.576 33.396 31.823 -0.006 0.000 0.987 155 V HN 1.083 nan 8.190 nan 0.000 0.436 156 S N 2.966 118.662 115.700 -0.007 0.000 2.470 156 S HA 0.145 4.615 4.470 0.000 0.000 0.222 156 S C 1.221 175.818 174.600 -0.005 0.000 1.024 156 S CA 0.502 58.698 58.200 -0.007 0.000 0.931 156 S CB 0.336 63.531 63.200 -0.008 0.000 0.791 156 S HN 0.820 nan 8.310 nan 0.000 0.513 157 G N 0.968 109.765 108.800 -0.005 0.000 3.223 157 G HA2 0.619 4.579 3.960 0.000 0.000 0.198 157 G HA3 0.619 4.579 3.960 0.000 0.000 0.198 157 G C -0.430 174.469 174.900 -0.003 0.000 1.980 157 G CA -0.177 44.921 45.100 -0.004 0.000 0.828 157 G HN 0.457 nan 8.290 nan 0.000 0.680 158 S N -1.116 114.583 115.700 -0.002 0.000 2.588 158 S HA 0.572 5.042 4.470 0.000 0.000 0.275 158 S C -1.126 173.474 174.600 -0.001 0.000 1.130 158 S CA -0.386 57.813 58.200 -0.001 0.000 0.855 158 S CB 1.861 65.061 63.200 0.000 0.000 1.116 158 S HN 0.379 nan 8.310 nan 0.000 0.472 159 I N 1.881 122.450 120.570 -0.001 0.000 2.354 159 I HA 0.329 4.499 4.170 0.000 0.000 0.292 159 I C -0.665 175.452 176.117 -0.001 0.000 0.989 159 I CA -0.457 60.842 61.300 -0.002 0.000 1.188 159 I CB 1.381 39.379 38.000 -0.003 0.000 1.342 159 I HN 0.544 nan 8.210 nan 0.000 0.457 160 D N 6.612 127.011 120.400 -0.000 0.000 2.329 160 D HA 0.429 5.069 4.640 0.000 0.000 0.232 160 D C -0.566 175.734 176.300 -0.001 0.000 1.088 160 D CA -0.367 53.634 54.000 0.001 0.000 0.835 160 D CB 1.155 41.957 40.800 0.003 0.000 1.078 160 D HN 0.309 nan 8.370 nan 0.000 0.495 161 V N 1.804 121.717 119.914 -0.002 0.000 2.850 161 V HA 0.777 4.897 4.120 0.000 0.000 0.315 161 V C -2.377 173.715 176.094 -0.005 0.000 1.064 161 V CA -2.088 60.209 62.300 -0.005 0.000 0.979 161 V CB 1.079 32.898 31.823 -0.008 0.000 1.039 161 V HN 0.422 nan 8.190 nan 0.000 0.452 162 P HA 0.384 nan 4.420 nan 0.000 0.268 162 P C -0.925 176.369 177.300 -0.010 0.000 1.205 162 P CA -0.010 63.085 63.100 -0.008 0.000 0.771 162 P CB 0.776 32.468 31.700 -0.013 0.000 0.858 163 V N 3.514 123.430 119.914 0.003 0.000 2.588 163 V HA 0.370 4.490 4.120 0.000 0.000 0.304 163 V C -0.153 175.963 176.094 0.037 0.000 1.042 163 V CA -0.539 61.769 62.300 0.014 0.000 0.877 163 V CB 1.678 33.515 31.823 0.024 0.000 0.996 163 V HN 0.475 nan 8.190 nan 0.000 0.425 164 Q N 1.998 121.833 119.800 0.059 0.000 2.375 164 Q HA 0.694 5.034 4.340 0.000 0.000 0.271 164 Q C -0.658 175.543 176.000 0.336 0.000 1.074 164 Q CA -0.618 55.279 55.803 0.157 0.000 0.808 164 Q CB 2.936 31.726 28.738 0.086 0.000 1.327 164 Q HN 0.950 nan 8.270 nan 0.000 0.441 165 T N -0.587 114.152 114.554 0.307 0.000 2.908 165 T HA 0.794 5.144 4.350 0.000 0.000 0.290 165 T C -1.024 173.698 174.700 0.036 0.000 1.034 165 T CA -0.823 61.398 62.100 0.201 0.000 1.010 165 T CB 1.537 70.460 68.868 0.093 0.000 1.068 165 T HN 0.392 nan 8.240 nan 0.000 0.481 166 L N 1.152 122.236 121.223 -0.231 0.000 2.526 166 L HA 0.660 5.000 4.340 0.000 0.000 0.263 166 L C -0.952 175.780 176.870 -0.230 0.000 0.943 166 L CA -0.138 54.477 54.840 -0.375 0.000 0.859 166 L CB 2.483 43.954 42.059 -0.980 0.000 1.313 166 L HN 0.932 nan 8.230 nan 0.000 0.406 167 T N 4.065 118.549 114.554 -0.117 0.000 2.771 167 T HA 0.680 5.030 4.350 0.000 0.000 0.281 167 T C -0.792 173.891 174.700 -0.028 0.000 0.982 167 T CA -0.363 61.710 62.100 -0.044 0.000 0.978 167 T CB 1.369 70.230 68.868 -0.012 0.000 0.930 167 T HN 0.360 nan 8.240 nan 0.000 0.447 168 V N 3.800 123.719 119.914 0.008 0.000 2.409 168 V HA 0.335 4.455 4.120 0.000 0.000 0.291 168 V C 0.028 176.169 176.094 0.078 0.000 1.020 168 V CA -0.896 61.429 62.300 0.041 0.000 0.848 168 V CB 1.728 33.581 31.823 0.050 0.000 0.990 168 V HN 0.754 nan 8.190 nan 0.000 0.430 169 E N 3.521 123.764 120.200 0.072 0.000 1.924 169 E HA 0.312 4.662 4.350 0.000 0.000 0.261 169 E C 1.117 177.771 176.600 0.090 0.000 1.088 169 E CA -0.090 56.355 56.400 0.075 0.000 0.909 169 E CB 1.321 31.053 29.700 0.053 0.000 1.112 169 E HN 0.785 nan 8.360 nan 0.000 0.425 170 A N 2.421 125.306 122.820 0.108 0.000 2.076 170 A HA 0.118 4.438 4.320 0.000 0.000 0.220 170 A C 1.161 178.804 177.584 0.099 0.000 1.160 170 A CA 1.226 53.335 52.037 0.121 0.000 0.653 170 A CB -0.246 18.838 19.000 0.141 0.000 0.801 170 A HN 0.681 nan 8.150 nan 0.000 0.455 171 G N -2.065 106.772 108.800 0.061 0.000 2.570 171 G HA2 0.073 4.034 3.960 0.000 0.000 0.686 171 G HA3 0.073 4.034 3.960 0.000 0.000 0.686 171 G C -0.073 174.807 174.900 -0.033 0.000 1.257 171 G CA -0.203 44.912 45.100 0.025 0.000 0.846 171 G HN 0.798 nan 8.290 nan 0.000 0.627 172 N N -0.836 117.821 118.700 -0.071 0.000 2.753 172 N HA -0.234 4.506 4.740 0.000 0.000 0.251 172 N C 1.662 177.088 175.510 -0.139 0.000 1.097 172 N CA 2.711 55.674 53.050 -0.144 0.000 0.786 172 N CB -1.095 37.244 38.487 -0.247 0.000 1.137 172 N HN 2.681 nan 8.380 nan 0.000 0.566 173 G N -0.564 108.193 108.800 -0.072 0.000 2.195 173 G HA2 -0.309 3.651 3.960 0.000 0.000 0.246 173 G HA3 -0.309 3.651 3.960 0.000 0.000 0.246 173 G C -0.057 174.839 174.900 -0.007 0.000 0.984 173 G CA 0.339 45.414 45.100 -0.041 0.000 0.633 173 G HN 0.414 nan 8.290 nan 0.000 0.525 174 L N 1.286 122.501 121.223 -0.013 0.000 2.380 174 L HA 0.695 5.036 4.340 0.000 0.000 0.273 174 L C 0.257 177.204 176.870 0.128 0.000 1.138 174 L CA -0.014 54.859 54.840 0.054 0.000 0.832 174 L CB 1.297 43.382 42.059 0.043 0.000 1.124 174 L HN 0.363 nan 8.230 nan 0.000 0.454 175 Q N 4.870 124.793 119.800 0.204 0.000 2.353 175 Q HA 0.580 4.920 4.340 0.000 0.000 0.268 175 Q C -1.917 174.264 176.000 0.300 0.000 1.045 175 Q CA -0.742 55.196 55.803 0.225 0.000 0.811 175 Q CB 1.571 30.442 28.738 0.223 0.000 1.305 175 Q HN 0.722 nan 8.270 nan 0.000 0.447 176 L N 2.708 124.066 121.223 0.226 0.000 2.341 176 L HA 0.488 4.828 4.340 0.000 0.000 0.278 176 L C -0.502 176.439 176.870 0.118 0.000 1.005 176 L CA -0.871 54.071 54.840 0.170 0.000 0.818 176 L CB 1.913 44.047 42.059 0.125 0.000 1.259 176 L HN 0.538 nan 8.230 nan 0.000 0.418 177 Q N 4.061 123.932 119.800 0.119 0.000 2.381 177 Q HA 0.452 4.792 4.340 0.000 0.000 0.263 177 Q C -1.599 174.413 176.000 0.021 0.000 1.030 177 Q CA -0.729 55.130 55.803 0.093 0.000 0.772 177 Q CB 1.625 30.488 28.738 0.210 0.000 1.232 177 Q HN 0.521 nan 8.270 nan 0.000 0.476 178 L N 2.594 123.792 121.223 -0.042 0.000 2.295 178 L HA 0.536 4.877 4.340 0.000 0.000 0.285 178 L C 0.176 177.103 176.870 0.095 0.000 1.035 178 L CA -0.152 54.684 54.840 -0.007 0.000 0.806 178 L CB 1.895 43.909 42.059 -0.076 0.000 1.214 178 L HN 0.379 nan 8.230 nan 0.000 0.426 179 T N 2.691 117.331 114.554 0.143 0.000 2.815 179 T HA 0.372 4.723 4.350 0.000 0.000 0.289 179 T C -0.523 174.256 174.700 0.132 0.000 1.000 179 T CA -0.731 61.466 62.100 0.160 0.000 0.958 179 T CB 1.152 70.063 68.868 0.071 0.000 0.944 179 T HN 0.419 nan 8.240 nan 0.000 0.442 180 K N 3.295 123.782 120.400 0.144 0.000 2.274 180 K HA 0.486 4.806 4.320 0.000 0.000 0.262 180 K C -0.835 175.724 176.600 -0.068 0.000 0.961 180 K CA -0.755 55.490 56.287 -0.069 0.000 0.833 180 K CB 0.771 33.036 32.500 -0.391 0.000 1.102 180 K HN 0.422 nan 8.250 nan 0.000 0.436 181 K N 2.883 123.243 120.400 -0.066 0.000 2.324 181 K HA 0.170 4.490 4.320 0.000 0.000 0.253 181 K C -0.250 176.326 176.600 -0.040 0.000 0.932 181 K CA -0.864 55.399 56.287 -0.040 0.000 0.799 181 K CB 1.437 33.926 32.500 -0.019 0.000 1.154 181 K HN 0.805 nan 8.250 nan 0.000 0.425 182 N N 1.724 120.403 118.700 -0.034 0.000 2.753 182 N HA -0.272 4.468 4.740 0.000 0.000 0.251 182 N C -0.290 175.193 175.510 -0.046 0.000 1.097 182 N CA 1.388 54.419 53.050 -0.031 0.000 0.786 182 N CB -1.139 37.338 38.487 -0.017 0.000 1.137 182 N HN 0.970 nan 8.380 nan 0.000 0.566 183 N N -1.903 116.750 118.700 -0.077 0.000 2.800 183 N HA -0.238 4.502 4.740 0.000 0.000 0.250 183 N C 0.027 175.488 175.510 -0.083 0.000 1.078 183 N CA 1.840 54.827 53.050 -0.107 0.000 0.804 183 N CB -1.037 37.402 38.487 -0.079 0.000 1.135 183 N HN 0.752 nan 8.380 nan 0.000 0.565 184 D N -1.454 118.915 120.400 -0.052 0.000 2.954 184 D HA 0.185 4.825 4.640 0.000 0.000 0.266 184 D C -0.225 176.106 176.300 0.052 0.000 1.277 184 D CA -0.019 53.990 54.000 0.015 0.000 1.130 184 D CB -0.076 40.741 40.800 0.029 0.000 1.440 184 D HN 0.135 nan 8.370 nan 0.000 0.427 185 L N 2.548 123.804 121.223 0.054 0.000 2.361 185 L HA 0.469 4.809 4.340 0.000 0.000 0.278 185 L C -1.044 175.717 176.870 -0.181 0.000 1.113 185 L CA -0.160 54.672 54.840 -0.014 0.000 0.849 185 L CB 1.129 43.211 42.059 0.038 0.000 1.155 185 L HN -0.079 nan 8.230 nan 0.000 0.452 186 V N 6.882 126.561 119.914 -0.392 0.000 2.495 186 V HA 0.483 4.603 4.120 0.000 0.000 0.298 186 V C 0.030 175.897 176.094 -0.377 0.000 1.031 186 V CA -0.547 61.481 62.300 -0.454 0.000 0.871 186 V CB 1.714 33.021 31.823 -0.860 0.000 0.988 186 V HN 0.593 nan 8.190 nan 0.000 0.432 187 I N 4.477 124.934 120.570 -0.188 0.000 2.389 187 I HA 0.438 4.608 4.170 0.000 0.000 0.288 187 I C -0.617 175.439 176.117 -0.101 0.000 0.999 187 I CA -0.755 60.463 61.300 -0.137 0.000 1.129 187 I CB 2.025 39.966 38.000 -0.098 0.000 1.288 187 I HN 0.285 nan 8.210 nan 0.000 0.444 188 V N 7.159 126.993 119.914 -0.133 0.000 2.394 188 V HA 0.422 4.542 4.120 0.000 0.000 0.282 188 V C 0.104 175.981 176.094 -0.362 0.000 1.031 188 V CA -0.599 61.577 62.300 -0.205 0.000 0.881 188 V CB 1.419 33.108 31.823 -0.223 0.000 0.982 188 V HN 0.657 nan 8.190 nan 0.000 0.451 189 R N 4.042 124.373 120.500 -0.282 0.000 2.343 189 R HA 0.540 4.880 4.340 0.000 0.000 0.320 189 R C -1.277 174.787 176.300 -0.393 0.000 0.956 189 R CA -0.397 55.517 56.100 -0.309 0.000 0.836 189 R CB 1.352 31.627 30.300 -0.042 0.000 1.151 189 R HN 0.499 nan 8.270 nan 0.000 0.450 190 F N 3.119 122.890 119.950 -0.298 0.000 2.396 190 F HA 0.411 4.938 4.527 0.000 0.000 0.343 190 F C 0.201 175.648 175.800 -0.588 0.000 1.104 190 F CA 0.014 57.889 58.000 -0.209 0.000 1.161 190 F CB 0.469 39.482 39.000 0.022 0.000 1.146 190 F HN 0.319 nan 8.300 nan 0.000 0.522 191 F N -0.239 119.896 119.950 0.309 0.000 2.726 191 F HA 0.756 5.283 4.527 0.000 0.000 0.324 191 F C 0.626 176.517 175.800 0.152 0.000 1.140 191 F CA -0.681 57.432 58.000 0.189 0.000 0.964 191 F CB 1.083 40.157 39.000 0.122 0.000 1.399 191 F HN 0.720 nan 8.300 nan 0.000 0.491 192 G N 0.573 109.572 108.800 0.332 0.000 2.632 192 G HA2 0.126 4.086 3.960 0.000 0.000 0.224 192 G HA3 0.126 4.086 3.960 0.000 0.000 0.224 192 G C -1.179 173.796 174.900 0.125 0.000 1.341 192 G CA -0.456 44.751 45.100 0.179 0.000 0.880 192 G HN 0.947 nan 8.290 nan 0.000 0.566 193 S N -1.176 114.558 115.700 0.057 0.000 2.614 193 S HA 0.587 5.057 4.470 0.000 0.000 0.275 193 S C -0.178 174.389 174.600 -0.054 0.000 1.161 193 S CA -0.286 57.927 58.200 0.021 0.000 0.969 193 S CB 2.007 65.219 63.200 0.019 0.000 1.059 193 S HN 1.212 nan 8.310 nan 0.000 0.482 194 V N 3.350 123.200 119.914 -0.106 0.000 2.567 194 V HA 0.838 4.959 4.120 0.000 0.000 0.289 194 V C 0.226 176.159 176.094 -0.268 0.000 1.049 194 V CA -0.309 61.839 62.300 -0.254 0.000 0.969 194 V CB 1.346 32.885 31.823 -0.474 0.000 0.995 194 V HN 1.029 nan 8.190 nan 0.000 0.471 195 S N 2.016 117.536 115.700 -0.300 0.000 2.570 195 S HA 0.512 4.982 4.470 0.000 0.000 0.270 195 S C -0.532 173.890 174.600 -0.297 0.000 1.149 195 S CA -0.851 57.188 58.200 -0.269 0.000 0.837 195 S CB 1.162 64.252 63.200 -0.183 0.000 1.124 195 S HN 0.880 nan 8.310 nan 0.000 0.465 196 N N -0.534 118.001 118.700 -0.275 0.000 2.696 196 N HA -0.181 4.559 4.740 0.000 0.000 0.256 196 N C -1.088 174.214 175.510 -0.347 0.000 1.031 196 N CA 0.903 53.790 53.050 -0.272 0.000 0.730 196 N CB -1.377 36.983 38.487 -0.211 0.000 0.894 196 N HN 0.757 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 0.359 4.529 4.170 0.000 0.000 0.302 197 I C -1.067 174.795 176.117 -0.424 0.000 1.188 197 I CA -0.446 60.549 61.300 -0.509 0.000 1.014 197 I CB 2.037 39.562 38.000 -0.791 0.000 1.242 197 I HN 0.116 nan 8.210 nan 0.000 0.430 198 Q N 4.463 124.050 119.800 -0.354 0.000 2.387 198 Q HA 0.472 4.813 4.340 0.000 0.000 0.273 198 Q C -1.095 175.027 176.000 0.202 0.000 1.089 198 Q CA -1.180 54.528 55.803 -0.158 0.000 0.824 198 Q CB 2.044 30.512 28.738 -0.451 0.000 1.367 198 Q HN 0.524 nan 8.270 nan 0.000 0.443 199 K N -0.170 120.384 120.400 0.258 0.000 2.484 199 K HA 0.231 4.551 4.320 0.000 0.000 0.280 199 K C 0.626 177.156 176.600 -0.118 0.000 1.013 199 K CA 0.691 57.059 56.287 0.135 0.000 1.029 199 K CB 0.056 32.685 32.500 0.215 0.000 0.902 199 K HN 0.835 nan 8.250 nan 0.000 0.481 200 G N 2.217 110.452 108.800 -0.942 0.000 2.199 200 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 200 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 200 G C -0.676 173.914 174.900 -0.517 0.000 0.982 200 G CA -0.003 44.403 45.100 -1.157 0.000 0.632 200 G HN 0.682 nan 8.290 nan 0.000 0.529 201 W N 1.173 122.260 121.300 -0.355 0.000 2.316 201 W HA 0.618 5.278 4.660 0.000 0.000 0.321 201 W C 0.629 177.056 176.519 -0.153 0.000 1.203 201 W CA -0.761 56.473 57.345 -0.185 0.000 1.214 201 W CB 0.405 29.793 29.460 -0.120 0.000 1.169 201 W HN 0.252 nan 8.180 nan 0.000 0.561 202 N N 2.672 121.409 118.700 0.061 0.000 2.513 202 N HA 0.097 4.837 4.740 0.000 0.000 0.268 202 N C 0.015 175.595 175.510 0.117 0.000 1.180 202 N CA -0.369 52.704 53.050 0.040 0.000 0.948 202 N CB 0.418 38.931 38.487 0.042 0.000 1.083 202 N HN 0.128 nan 8.380 nan 0.000 0.455 203 M N 1.998 121.648 119.600 0.084 0.000 2.238 203 M HA 0.020 4.500 4.480 0.000 0.000 0.347 203 M C 1.412 177.786 176.300 0.124 0.000 1.173 203 M CA 0.126 55.474 55.300 0.080 0.000 1.147 203 M CB 0.665 33.309 32.600 0.074 0.000 1.547 203 M HN 0.723 nan 8.290 nan 0.000 0.455 204 S N 0.714 116.466 115.700 0.086 0.000 2.603 204 S HA 0.078 4.548 4.470 0.000 0.000 0.229 204 S C 0.906 175.570 174.600 0.108 0.000 0.972 204 S CA 0.312 58.570 58.200 0.097 0.000 0.935 204 S CB -0.385 62.840 63.200 0.041 0.000 0.769 204 S HN 0.842 nan 8.310 nan 0.000 0.536 205 G N 0.745 109.622 108.800 0.129 0.000 2.940 205 G HA2 0.496 4.456 3.960 0.000 0.000 0.164 205 G HA3 0.496 4.456 3.960 0.000 0.000 0.164 205 G C -0.636 174.387 174.900 0.204 0.000 1.326 205 G CA -0.587 44.590 45.100 0.127 0.000 1.020 205 G HN 0.286 nan 8.290 nan 0.000 0.586 206 T N 0.981 115.638 114.554 0.172 0.000 2.916 206 T HA 0.177 4.527 4.350 0.000 0.000 0.303 206 T C -0.664 174.248 174.700 0.354 0.000 1.025 206 T CA 0.177 62.397 62.100 0.199 0.000 1.142 206 T CB 0.513 69.451 68.868 0.117 0.000 0.947 206 T HN 0.258 nan 8.240 nan 0.000 0.544 207 W N 1.950 123.274 121.300 0.040 0.000 2.215 207 W HA 0.416 5.076 4.660 -0.000 0.000 0.342 207 W C -0.147 176.403 176.519 0.052 0.000 1.237 207 W CA -1.311 56.064 57.345 0.049 0.000 1.283 207 W CB 0.072 29.561 29.460 0.047 0.000 1.131 207 W HN 0.291 nan 8.180 nan 0.000 0.606 208 V N 3.650 123.711 119.914 0.246 0.000 2.585 208 V HA -0.097 4.023 4.120 0.000 0.000 0.296 208 V C 0.219 176.440 176.094 0.212 0.000 1.035 208 V CA -0.299 62.106 62.300 0.176 0.000 1.084 208 V CB -0.265 31.647 31.823 0.147 0.000 0.953 208 V HN 0.299 nan 8.190 nan 0.000 0.483 209 D N 3.351 123.859 120.400 0.180 0.000 2.472 209 D HA 0.031 4.672 4.640 0.000 0.000 0.237 209 D C 1.213 177.667 176.300 0.255 0.000 1.141 209 D CA 0.085 54.207 54.000 0.203 0.000 0.875 209 D CB 0.431 41.344 40.800 0.190 0.000 1.192 209 D HN 0.474 nan 8.370 nan 0.000 0.450 210 R N 2.574 123.196 120.500 0.202 0.000 2.134 210 R HA -0.181 4.159 4.340 0.000 0.000 0.248 210 R C -0.905 175.501 176.300 0.176 0.000 1.143 210 R CA 1.584 57.788 56.100 0.173 0.000 0.957 210 R CB -0.790 29.586 30.300 0.127 0.000 0.867 210 R HN 0.382 nan 8.270 nan 0.000 0.441 211 P HA -0.104 nan 4.420 nan 0.000 0.225 211 P C 0.210 177.495 177.300 -0.025 0.000 1.148 211 P CA 1.248 64.392 63.100 0.075 0.000 0.779 211 P CB 0.052 31.786 31.700 0.057 0.000 0.780 212 F N -1.498 118.519 119.950 0.113 0.000 2.678 212 F HA 0.200 4.727 4.527 0.000 0.000 0.305 212 F C 1.199 177.130 175.800 0.218 0.000 1.090 212 F CA -0.403 57.690 58.000 0.156 0.000 1.272 212 F CB 0.135 39.225 39.000 0.150 0.000 1.060 212 F HN -0.390 nan 8.300 nan 0.000 0.576 213 R N 2.736 123.411 120.500 0.292 0.000 2.442 213 R HA 0.145 4.485 4.340 0.000 0.000 0.291 213 R C -2.343 174.067 176.300 0.183 0.000 1.069 213 R CA -1.457 54.765 56.100 0.203 0.000 1.022 213 R CB -0.177 30.213 30.300 0.150 0.000 0.976 213 R HN -0.066 nan 8.270 nan 0.000 0.443 214 P HA 0.082 nan 4.420 nan 0.000 0.276 214 P C -0.300 177.049 177.300 0.081 0.000 1.252 214 P CA -0.224 62.957 63.100 0.135 0.000 0.802 214 P CB 1.139 32.838 31.700 -0.001 0.000 1.035 215 A N 1.190 124.063 122.820 0.088 0.000 1.968 215 A HA 0.293 4.613 4.320 0.000 0.000 0.217 215 A C 1.184 178.792 177.584 0.040 0.000 1.169 215 A CA 1.535 53.608 52.037 0.060 0.000 0.638 215 A CB -0.788 18.248 19.000 0.059 0.000 0.812 215 A HN 0.744 nan 8.150 nan 0.000 0.446 216 A N -1.393 121.448 122.820 0.036 0.000 2.454 216 A HA 0.582 4.902 4.320 0.000 0.000 0.302 216 A C -0.171 177.405 177.584 -0.014 0.000 1.079 216 A CA -0.320 51.726 52.037 0.015 0.000 0.731 216 A CB 0.811 19.826 19.000 0.024 0.000 1.299 216 A HN 0.896 nan 8.150 nan 0.000 0.413 217 V N 1.867 121.768 119.914 -0.022 0.000 2.644 217 V HA 0.142 4.262 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 0.718 62.994 62.300 -0.041 0.000 1.186 217 V CB 0.514 32.328 31.823 -0.014 0.000 0.895 217 V HN 0.769 nan 8.190 nan 0.000 0.490 218 Q N 4.995 124.729 119.800 -0.111 0.000 2.333 218 Q HA 0.432 4.772 4.340 0.000 0.000 0.268 218 Q C -0.611 175.358 176.000 -0.051 0.000 1.007 218 Q CA -0.228 55.498 55.803 -0.128 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 3.398 119.092 115.700 -0.010 0.000 2.430 219 S HA 0.495 4.965 4.470 0.000 0.000 0.289 219 S C 0.054 174.683 174.600 0.048 0.000 1.143 219 S CA -0.510 57.730 58.200 0.067 0.000 1.067 219 S CB 0.284 63.426 63.200 -0.096 0.000 0.964 219 S HN 0.353 nan 8.310 nan 0.000 0.485 220 L N 3.750 125.069 121.223 0.159 0.000 2.298 220 L HA 0.485 4.825 4.340 0.000 0.000 0.284 220 L C -0.401 176.560 176.870 0.152 0.000 1.013 220 L CA -0.975 53.966 54.840 0.168 0.000 0.824 220 L CB 1.333 43.544 42.059 0.254 0.000 1.221 220 L HN 0.294 nan 8.230 nan 0.000 0.418 221 V N 2.417 122.333 119.914 0.004 0.000 2.555 221 V HA 0.547 4.667 4.120 0.000 0.000 0.286 221 V C 0.826 176.751 176.094 -0.282 0.000 1.044 221 V CA -0.082 62.109 62.300 -0.181 0.000 1.026 221 V CB 1.044 32.767 31.823 -0.165 0.000 0.981 221 V HN 0.908 nan 8.190 nan 0.000 0.480 222 G N 2.486 110.699 108.800 -0.979 0.000 2.630 222 G HA2 0.587 4.547 3.960 0.000 0.000 0.296 222 G HA3 0.587 4.547 3.960 0.000 0.000 0.296 222 G C -1.488 172.813 174.900 -0.998 0.000 1.285 222 G CA -0.466 43.859 45.100 -1.292 0.000 0.958 222 G HN 0.744 nan 8.290 nan 0.000 0.479 223 H N -0.282 118.470 119.070 -0.530 0.000 2.768 223 H HA 0.484 5.040 4.556 0.000 0.000 0.371 223 H C -1.235 174.045 175.328 -0.081 0.000 1.151 223 H CA -0.623 55.274 56.048 -0.251 0.000 1.165 223 H CB 1.952 31.654 29.762 -0.101 0.000 1.722 223 H HN 0.195 nan 8.280 nan 0.000 0.543 224 F N 2.228 121.890 119.950 -0.480 0.000 2.390 224 F HA 0.323 4.850 4.527 0.000 0.000 0.361 224 F C 0.972 176.545 175.800 -0.379 0.000 1.124 224 F CA -0.411 57.428 58.000 -0.268 0.000 1.149 224 F CB 0.746 39.661 39.000 -0.142 0.000 1.160 224 F HN 0.533 nan 8.300 nan 0.000 0.501 225 A N 2.872 125.757 122.820 0.107 0.000 2.566 225 A HA 0.390 4.710 4.320 0.000 0.000 0.245 225 A C 1.375 179.036 177.584 0.129 0.000 1.056 225 A CA 0.624 52.755 52.037 0.157 0.000 0.757 225 A CB -0.791 18.305 19.000 0.160 0.000 0.979 225 A HN 1.610 nan 8.150 nan 0.000 0.508 226 G N 2.283 111.182 108.800 0.166 0.000 2.155 226 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 226 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 226 G C 0.314 175.283 174.900 0.115 0.000 0.983 226 G CA 0.828 46.005 45.100 0.129 0.000 0.676 226 G HN 0.992 nan 8.290 nan 0.000 0.528 227 R N -1.108 119.467 120.500 0.126 0.000 2.930 227 R HA 0.536 4.876 4.340 0.000 0.000 0.257 227 R C -0.475 175.950 176.300 0.207 0.000 1.107 227 R CA -0.900 55.262 56.100 0.104 0.000 0.999 227 R CB 0.790 31.120 30.300 0.051 0.000 1.209 227 R HN -0.039 nan 8.270 nan 0.000 0.486 228 D N 0.748 121.255 120.400 0.179 0.000 2.368 228 D HA 0.030 4.670 4.640 0.000 0.000 0.218 228 D C -0.113 176.319 176.300 0.221 0.000 1.112 228 D CA 0.452 54.586 54.000 0.222 0.000 0.834 228 D CB 0.509 41.387 40.800 0.130 0.000 0.953 228 D HN 0.501 nan 8.370 nan 0.000 0.505 229 T N -1.507 113.169 114.554 0.203 0.000 2.928 229 T HA 0.659 5.009 4.350 0.000 0.000 0.284 229 T C 0.369 175.254 174.700 0.307 0.000 1.008 229 T CA -0.671 61.587 62.100 0.264 0.000 1.057 229 T CB 2.141 71.171 68.868 0.271 0.000 1.018 229 T HN -0.040 nan 8.240 nan 0.000 0.493 230 S N 0.907 116.773 115.700 0.277 0.000 2.697 230 S HA 0.921 5.391 4.470 0.000 0.000 0.289 230 S C -0.999 173.643 174.600 0.069 0.000 1.149 230 S CA -1.065 57.163 58.200 0.046 0.000 0.850 230 S CB 1.387 64.590 63.200 0.006 0.000 1.151 230 S HN 1.149 nan 8.310 nan 0.000 0.491 231 F N -1.761 118.000 119.950 -0.314 0.000 2.715 231 F HA 0.816 5.343 4.527 0.000 0.000 0.318 231 F C -0.859 174.748 175.800 -0.322 0.000 1.141 231 F CA -0.952 56.814 58.000 -0.391 0.000 0.950 231 F CB 1.233 39.810 39.000 -0.705 0.000 1.374 231 F HN 1.039 nan 8.300 nan 0.000 0.477 232 H N 0.544 119.416 119.070 -0.331 0.000 3.012 232 H HA 0.727 5.283 4.556 0.000 0.000 0.367 232 H C -1.972 173.295 175.328 -0.103 0.000 1.211 232 H CA -1.005 54.888 56.048 -0.258 0.000 1.139 232 H CB 2.232 31.890 29.762 -0.172 0.000 1.838 232 H HN 1.033 nan 8.280 nan 0.000 0.550 233 I N -0.132 120.468 120.570 0.051 0.000 2.740 233 I HA 0.497 4.667 4.170 0.000 0.000 0.303 233 I C -1.217 175.035 176.117 0.225 0.000 1.044 233 I CA -0.819 60.536 61.300 0.091 0.000 1.064 233 I CB 2.298 40.433 38.000 0.225 0.000 1.249 233 I HN 0.296 nan 8.210 nan 0.000 0.433 234 D N 5.227 125.752 120.400 0.208 0.000 2.303 234 D HA 0.512 5.152 4.640 0.000 0.000 0.236 234 D C -0.482 175.852 176.300 0.058 0.000 1.068 234 D CA 0.071 54.177 54.000 0.178 0.000 0.830 234 D CB 2.067 43.022 40.800 0.258 0.000 1.109 234 D HN 0.495 nan 8.370 nan 0.000 0.496 235 I N 3.104 123.661 120.570 -0.022 0.000 2.291 235 I HA 0.131 4.301 4.170 0.000 0.000 0.292 235 I C 0.403 176.450 176.117 -0.117 0.000 1.064 235 I CA -0.600 60.641 61.300 -0.098 0.000 1.269 235 I CB 0.330 38.219 38.000 -0.185 0.000 1.418 235 I HN 0.048 nan 8.210 nan 0.000 0.485 236 N N 8.270 126.899 118.700 -0.118 0.000 2.513 236 N HA 0.187 4.927 4.740 0.000 0.000 0.274 236 N C -1.746 173.716 175.510 -0.080 0.000 1.189 236 N CA -1.448 51.541 53.050 -0.101 0.000 0.975 236 N CB 0.924 39.329 38.487 -0.136 0.000 1.157 236 N HN 0.243 nan 8.380 nan 0.000 0.465 237 P HA -0.129 nan 4.420 nan 0.000 0.220 237 P C 0.760 178.078 177.300 0.029 0.000 1.144 237 P CA 1.190 64.292 63.100 0.003 0.000 0.800 237 P CB 0.135 31.845 31.700 0.016 0.000 0.772 238 N N -1.192 117.514 118.700 0.009 0.000 2.515 238 N HA 0.016 4.756 4.740 0.000 0.000 0.185 238 N C 1.344 176.929 175.510 0.125 0.000 1.109 238 N CA 1.186 54.286 53.050 0.084 0.000 0.903 238 N CB -0.948 37.605 38.487 0.110 0.000 0.969 238 N HN 0.216 nan 8.380 nan 0.000 0.450 239 G N -0.581 108.212 108.800 -0.013 0.000 2.213 239 G HA2 -0.283 3.677 3.960 0.000 0.000 0.226 239 G HA3 -0.283 3.677 3.960 0.000 0.000 0.226 239 G C 0.115 174.830 174.900 -0.307 0.000 0.992 239 G CA 0.292 45.406 45.100 0.022 0.000 0.632 239 G HN 0.866 nan 8.290 nan 0.000 0.511 240 S N 0.070 115.216 115.700 -0.925 0.000 2.579 240 S HA 0.665 5.135 4.470 0.000 0.000 0.275 240 S C 0.133 174.390 174.600 -0.571 0.000 1.345 240 S CA -0.144 57.203 58.200 -1.422 0.000 1.031 240 S CB 1.469 63.670 63.200 -1.665 0.000 0.892 240 S HN 0.697 nan 8.310 nan 0.000 0.529 241 I N 1.802 122.133 120.570 -0.398 0.000 2.418 241 I HA 0.287 4.457 4.170 0.000 0.000 0.287 241 I C -0.319 175.752 176.117 -0.077 0.000 1.008 241 I CA -0.457 60.766 61.300 -0.129 0.000 1.104 241 I CB 2.100 40.100 38.000 -0.001 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 5.013 119.541 114.554 -0.043 0.000 2.795 242 T HA 0.170 4.520 4.350 0.000 0.000 0.282 242 T C -0.560 174.067 174.700 -0.122 0.000 0.980 242 T CA -0.376 61.662 62.100 -0.103 0.000 1.012 242 T CB 1.166 69.968 68.868 -0.109 0.000 0.936 242 T HN 0.453 nan 8.240 nan 0.000 0.457 243 W N 3.809 124.896 121.300 -0.356 0.000 2.304 243 W HA 0.232 4.892 4.660 0.000 0.000 0.313 243 W C -1.195 174.996 176.519 -0.546 0.000 1.323 243 W CA -0.884 56.276 57.345 -0.309 0.000 1.223 243 W CB 0.525 29.862 29.460 -0.204 0.000 1.237 243 W HN 0.879 nan 8.180 nan 0.000 0.535 244 W N 4.691 125.469 121.300 -0.871 0.000 2.407 244 W HA 0.271 4.931 4.660 0.000 0.000 0.370 244 W C 0.906 176.956 176.519 -0.781 0.000 0.928 244 W CA -0.469 56.396 57.345 -0.800 0.000 2.005 244 W CB 0.428 29.257 29.460 -1.051 0.000 1.171 244 W HN 0.395 nan 8.180 nan 0.000 0.572 245 G N 0.586 108.733 108.800 -1.089 0.000 2.532 245 G HA2 0.590 4.550 3.960 0.000 0.000 0.291 245 G HA3 0.590 4.550 3.960 0.000 0.000 0.291 245 G C -0.076 174.913 174.900 0.150 0.000 1.349 245 G CA -0.386 44.487 45.100 -0.378 0.000 1.038 245 G HN 0.092 nan 8.290 nan 0.000 0.518 246 A N -0.530 122.497 122.820 0.345 0.000 2.327 246 A HA 0.458 4.778 4.320 0.000 0.000 0.255 246 A C 0.431 178.236 177.584 0.368 0.000 1.099 246 A CA -0.503 51.713 52.037 0.298 0.000 0.801 246 A CB 0.019 19.140 19.000 0.201 0.000 1.062 246 A HN 0.572 nan 8.150 nan 0.000 0.496 247 N N 0.031 118.843 118.700 0.186 0.000 2.492 247 N HA 0.279 5.019 4.740 0.000 0.000 0.262 247 N C -0.627 174.874 175.510 -0.015 0.000 1.202 247 N CA 0.514 53.604 53.050 0.065 0.000 0.926 247 N CB 0.253 38.737 38.487 -0.004 0.000 1.078 247 N HN 0.471 nan 8.380 nan 0.000 0.454 248 I N 1.300 121.789 120.570 -0.135 0.000 2.404 248 I HA 0.172 4.342 4.170 0.000 0.000 0.293 248 I C 0.351 176.344 176.117 -0.207 0.000 0.992 248 I CA -1.101 60.081 61.300 -0.197 0.000 1.149 248 I CB 1.523 39.345 38.000 -0.297 0.000 1.315 248 I HN 0.497 nan 8.210 nan 0.000 0.446 249 D N 5.275 125.572 120.400 -0.171 0.000 2.440 249 D HA 0.072 4.712 4.640 0.000 0.000 0.269 249 D C 1.062 177.268 176.300 -0.157 0.000 1.249 249 D CA -0.522 53.387 54.000 -0.152 0.000 1.055 249 D CB 0.523 41.252 40.800 -0.118 0.000 1.104 249 D HN 0.609 nan 8.370 nan 0.000 0.561 250 K N -1.305 119.017 120.400 -0.130 0.000 2.152 250 K HA -0.087 4.233 4.320 0.000 0.000 0.206 250 K C 0.286 176.819 176.600 -0.112 0.000 1.048 250 K CA 0.921 57.137 56.287 -0.118 0.000 0.933 250 K CB -0.931 31.512 32.500 -0.095 0.000 0.721 250 K HN 0.319 nan 8.250 nan 0.000 0.447 251 T N 4.203 118.692 114.554 -0.109 0.000 2.769 251 T HA 0.170 4.520 4.350 0.000 0.000 0.293 251 T C -2.451 172.178 174.700 -0.119 0.000 0.931 251 T CA -1.265 60.775 62.100 -0.100 0.000 1.139 251 T CB 0.971 69.785 68.868 -0.089 0.000 0.881 251 T HN 0.146 nan 8.240 nan 0.000 0.532 252 P HA 0.341 nan 4.420 nan 0.000 0.275 252 P C -0.556 176.690 177.300 -0.090 0.000 1.227 252 P CA -0.356 62.684 63.100 -0.101 0.000 0.781 252 P CB 0.463 32.122 31.700 -0.069 0.000 0.906 253 I N 1.259 121.772 120.570 -0.095 0.000 2.406 253 I HA 0.480 4.650 4.170 0.000 0.000 0.290 253 I C 0.351 176.526 176.117 0.097 0.000 0.999 253 I CA -1.278 59.987 61.300 -0.058 0.000 1.124 253 I CB 1.848 39.678 38.000 -0.283 0.000 1.289 253 I HN 0.265 nan 8.210 nan 0.000 0.441 254 A N 4.254 127.151 122.820 0.128 0.000 2.520 254 A HA 0.440 4.760 4.320 0.000 0.000 0.245 254 A C 0.414 178.141 177.584 0.237 0.000 1.072 254 A CA 0.060 52.193 52.037 0.160 0.000 0.761 254 A CB -0.237 18.846 19.000 0.140 0.000 1.004 254 A HN 0.758 nan 8.150 nan 0.000 0.499 255 T N 1.857 116.513 114.554 0.171 0.000 2.770 255 T HA 0.783 5.133 4.350 0.000 0.000 0.283 255 T C -0.230 174.576 174.700 0.178 0.000 0.988 255 T CA -0.963 61.219 62.100 0.138 0.000 0.957 255 T CB 1.268 70.090 68.868 -0.077 0.000 0.930 255 T HN 0.677 nan 8.240 nan 0.000 0.443 256 R N 1.234 121.848 120.500 0.190 0.000 2.855 256 R HA 0.930 5.270 4.340 0.000 0.000 0.266 256 R C -0.018 176.393 176.300 0.185 0.000 1.034 256 R CA -0.564 55.604 56.100 0.114 0.000 0.944 256 R CB 1.747 32.094 30.300 0.079 0.000 1.219 256 R HN 1.306 nan 8.270 nan 0.000 0.474 257 G N 0.929 109.784 108.800 0.092 0.000 2.375 257 G HA2 -0.083 3.877 3.960 0.000 0.000 0.663 257 G HA3 -0.083 3.877 3.960 0.000 0.000 0.663 257 G C -1.716 173.176 174.900 -0.013 0.000 1.391 257 G CA -1.032 44.125 45.100 0.094 0.000 0.949 257 G HN 0.375 nan 8.290 nan 0.000 0.646 258 N N -0.283 118.377 118.700 -0.067 0.000 2.400 258 N HA 0.759 5.499 4.740 0.000 0.000 0.288 258 N C 0.299 175.741 175.510 -0.113 0.000 1.024 258 N CA 0.470 53.439 53.050 -0.136 0.000 0.894 258 N CB 2.014 40.444 38.487 -0.096 0.000 1.173 258 N HN 1.120 nan 8.380 nan 0.000 0.487 259 G N -0.209 108.494 108.800 -0.162 0.000 2.617 259 G HA2 0.569 4.529 3.960 0.000 0.000 0.306 259 G HA3 0.569 4.529 3.960 0.000 0.000 0.306 259 G C -1.045 173.813 174.900 -0.070 0.000 1.360 259 G CA -0.393 44.656 45.100 -0.085 0.000 0.983 259 G HN 0.391 nan 8.290 nan 0.000 0.496 260 S N -0.119 115.543 115.700 -0.063 0.000 2.532 260 S HA 0.850 5.320 4.470 0.000 0.000 0.301 260 S C -1.119 173.446 174.600 -0.057 0.000 1.083 260 S CA -0.554 57.573 58.200 -0.122 0.000 1.025 260 S CB 1.356 64.434 63.200 -0.202 0.000 1.056 260 S HN 0.873 nan 8.310 nan 0.000 0.494 261 Y N -0.867 119.296 120.300 -0.229 0.000 2.638 261 Y HA 0.801 5.351 4.550 0.000 0.000 0.335 261 Y C -2.047 173.715 175.900 -0.230 0.000 1.155 261 Y CA -1.724 56.239 58.100 -0.229 0.000 1.046 261 Y CB 0.494 38.911 38.460 -0.072 0.000 1.303 261 Y HN 0.405 nan 8.280 nan 0.000 0.460 262 F N 2.419 122.471 119.950 0.170 0.000 2.421 262 F HA 0.525 5.052 4.527 0.000 0.000 0.337 262 F C 0.980 176.893 175.800 0.188 0.000 1.105 262 F CA -1.087 56.958 58.000 0.075 0.000 1.049 262 F CB 1.467 40.496 39.000 0.049 0.000 1.139 262 F HN 0.602 nan 8.300 nan 0.000 0.479 263 I N 1.225 121.976 120.570 0.302 0.000 2.277 263 I HA -0.120 4.050 4.170 0.000 0.000 0.243 263 I C 1.083 177.298 176.117 0.164 0.000 1.094 263 I CA 0.992 62.436 61.300 0.241 0.000 1.393 263 I CB -0.121 37.957 38.000 0.129 0.000 1.078 263 I HN 0.481 nan 8.210 nan 0.000 0.417 264 K N 0.000 120.466 120.400 0.110 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 0.038 0.000 0.838 264 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543