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 3k9l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EFDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAX XXXXXXXRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.252 176.300 -0.079 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 T N 2.162 116.653 114.554 -0.105 0.000 2.902 2 T HA 0.240 4.815 4.350 0.375 0.000 0.301 2 T C -0.560 173.974 174.700 -0.275 0.000 1.012 2 T CA 0.227 62.193 62.100 -0.224 0.000 1.151 2 T CB 0.000 68.704 68.868 -0.273 0.000 0.946 2 T HN 0.558 nan 8.240 nan 0.000 0.542 3 E N 1.791 121.786 120.200 -0.342 0.000 2.183 3 E HA 0.371 4.946 4.350 0.375 0.000 0.271 3 E C -1.292 175.062 176.600 -0.411 0.000 0.919 3 E CA -0.713 55.531 56.400 -0.259 0.000 0.781 3 E CB 1.380 31.002 29.700 -0.129 0.000 1.140 3 E HN 0.562 nan 8.360 nan 0.000 0.402 4 Y N 1.439 121.718 120.300 -0.034 0.000 2.328 4 Y HA 0.281 5.056 4.550 0.374 0.000 0.333 4 Y C -0.173 175.707 175.900 -0.033 0.000 0.958 4 Y CA -0.911 57.169 58.100 -0.034 0.000 1.167 4 Y CB 1.382 39.819 38.460 -0.038 0.000 1.151 4 Y HN 0.201 nan 8.280 nan 0.000 0.470 5 K N 5.191 125.635 120.400 0.074 0.000 2.267 5 K HA 0.520 5.065 4.320 0.375 0.000 0.282 5 K C -1.126 175.447 176.600 -0.046 0.000 1.078 5 K CA -0.177 56.115 56.287 0.008 0.000 0.903 5 K CB 0.697 33.180 32.500 -0.029 0.000 1.111 5 K HN 0.549 nan 8.250 nan 0.000 0.475 6 L N 3.115 124.325 121.223 -0.021 0.000 2.329 6 L HA 0.561 5.127 4.340 0.375 0.000 0.279 6 L C -0.541 176.279 176.870 -0.084 0.000 1.014 6 L CA -1.360 53.449 54.840 -0.052 0.000 0.814 6 L CB 1.660 43.788 42.059 0.115 0.000 1.257 6 L HN 0.208 nan 8.230 nan 0.000 0.424 7 V N 3.346 123.115 119.914 -0.240 0.000 2.448 7 V HA 0.399 4.744 4.120 0.375 0.000 0.295 7 V C -0.042 176.071 176.094 0.030 0.000 1.025 7 V CA -0.696 61.530 62.300 -0.123 0.000 0.859 7 V CB 2.280 33.962 31.823 -0.236 0.000 0.988 7 V HN 0.453 nan 8.190 nan 0.000 0.431 8 V N 5.937 125.904 119.914 0.087 0.000 2.350 8 V HA 0.608 4.953 4.120 0.375 0.000 0.276 8 V C 0.077 176.202 176.094 0.052 0.000 1.028 8 V CA -0.391 61.952 62.300 0.071 0.000 0.860 8 V CB 1.362 33.241 31.823 0.093 0.000 0.990 8 V HN 0.764 nan 8.190 nan 0.000 0.453 9 V N 2.067 121.986 119.914 0.009 0.000 3.113 9 V HA 1.170 5.516 4.120 0.375 0.000 0.316 9 V C 0.095 175.990 176.094 -0.331 0.000 1.125 9 V CA -0.088 62.138 62.300 -0.123 0.000 1.026 9 V CB 1.689 33.470 31.823 -0.070 0.000 1.080 9 V HN 1.443 nan 8.190 nan 0.000 0.444 10 G N -0.292 108.068 108.800 -0.732 0.000 2.353 10 G HA2 0.619 4.804 3.960 0.375 0.000 0.308 10 G HA3 0.619 4.804 3.960 0.375 0.000 0.308 10 G C -0.413 174.221 174.900 -0.445 0.000 1.418 10 G CA -0.094 44.568 45.100 -0.730 0.000 0.966 10 G HN 1.973 nan 8.290 nan 0.000 0.638 11 A N -0.570 122.209 122.820 -0.069 0.000 2.429 11 A HA 0.669 5.214 4.320 0.375 0.000 0.242 11 A C 1.386 179.021 177.584 0.084 0.000 1.088 11 A CA 0.925 53.052 52.037 0.150 0.000 0.784 11 A CB -0.110 19.017 19.000 0.212 0.000 1.038 11 A HN 2.385 nan 8.150 nan 0.000 0.501 12 G N -1.103 107.758 108.800 0.101 0.000 2.340 12 G HA2 0.508 4.693 3.960 0.375 0.000 0.245 12 G HA3 0.508 4.693 3.960 0.375 0.000 0.245 12 G C 1.207 176.142 174.900 0.057 0.000 1.294 12 G CA 0.516 45.658 45.100 0.069 0.000 0.896 12 G HN 2.336 nan 8.290 nan 0.000 0.522 13 G N 0.147 108.970 108.800 0.038 0.000 2.155 13 G HA2 -0.237 3.948 3.960 0.375 0.000 0.257 13 G HA3 -0.237 3.948 3.960 0.375 0.000 0.257 13 G C 1.233 176.155 174.900 0.036 0.000 0.983 13 G CA 0.969 46.087 45.100 0.029 0.000 0.676 13 G HN 1.946 nan 8.290 nan 0.000 0.528 14 V N -2.611 117.328 119.914 0.041 0.000 2.970 14 V HA 0.500 4.845 4.120 0.375 0.000 0.260 14 V C 1.872 177.978 176.094 0.020 0.000 1.100 14 V CA 1.544 63.869 62.300 0.042 0.000 1.122 14 V CB -0.273 31.582 31.823 0.053 0.000 0.721 14 V HN 2.277 nan 8.190 nan 0.000 0.483 15 G N 0.126 108.936 108.800 0.017 0.000 2.186 15 G HA2 -0.174 4.011 3.960 0.375 0.000 0.130 15 G HA3 -0.174 4.011 3.960 0.375 0.000 0.130 15 G C 0.431 175.338 174.900 0.011 0.000 1.031 15 G CA 0.236 45.347 45.100 0.019 0.000 0.697 15 G HN 0.448 nan 8.290 nan 0.000 0.494 16 K N 0.204 120.608 120.400 0.006 0.000 2.026 16 K HA -0.017 4.528 4.320 0.375 0.000 0.208 16 K C 2.614 179.230 176.600 0.028 0.000 1.048 16 K CA 1.684 57.981 56.287 0.017 0.000 0.929 16 K CB -0.189 32.318 32.500 0.012 0.000 0.713 16 K HN 0.302 nan 8.250 nan 0.000 0.439 17 S N 0.839 116.543 115.700 0.007 0.000 2.355 17 S HA -0.120 4.575 4.470 0.375 0.000 0.222 17 S C 2.136 176.694 174.600 -0.071 0.000 1.031 17 S CA 1.123 59.311 58.200 -0.019 0.000 0.993 17 S CB -0.258 62.934 63.200 -0.014 0.000 0.859 17 S HN 0.426 nan 8.310 nan 0.000 0.453 18 A N 1.718 124.496 122.820 -0.068 0.000 1.903 18 A HA -0.145 4.400 4.320 0.375 0.000 0.219 18 A C 2.138 179.719 177.584 -0.005 0.000 1.191 18 A CA 1.544 53.538 52.037 -0.072 0.000 0.638 18 A CB -0.968 18.030 19.000 -0.004 0.000 0.823 18 A HN 0.458 nan 8.150 nan 0.000 0.451 19 L N -1.020 120.231 121.223 0.047 0.000 2.017 19 L HA -0.183 4.382 4.340 0.375 0.000 0.208 19 L C 2.861 179.806 176.870 0.125 0.000 1.073 19 L CA 1.903 56.819 54.840 0.126 0.000 0.745 19 L CB -0.924 41.224 42.059 0.149 0.000 0.894 19 L HN 0.388 nan 8.230 nan 0.000 0.432 20 T N -0.037 114.546 114.554 0.048 0.000 2.746 20 T HA -0.150 4.426 4.350 0.375 0.000 0.267 20 T C 1.874 176.360 174.700 -0.356 0.000 1.039 20 T CA 1.360 63.371 62.100 -0.149 0.000 1.142 20 T CB -0.158 68.612 68.868 -0.162 0.000 0.866 20 T HN 0.199 nan 8.240 nan 0.000 0.444 21 I N 0.628 121.005 120.570 -0.322 0.000 2.500 21 I HA -0.105 4.291 4.170 0.375 0.000 0.252 21 I C 2.730 178.633 176.117 -0.356 0.000 1.142 21 I CA 0.828 61.880 61.300 -0.413 0.000 1.451 21 I CB -0.211 37.534 38.000 -0.425 0.000 1.093 21 I HN 0.154 nan 8.210 nan 0.000 0.430 22 Q N 1.137 120.805 119.800 -0.220 0.000 2.084 22 Q HA -0.217 4.348 4.340 0.375 0.000 0.202 22 Q C 2.033 177.951 176.000 -0.137 0.000 0.978 22 Q CA 1.793 57.522 55.803 -0.124 0.000 0.844 22 Q CB -0.326 28.407 28.738 -0.009 0.000 0.898 22 Q HN 0.453 nan 8.270 nan 0.000 0.426 23 L N -0.659 120.445 121.223 -0.198 0.000 2.044 23 L HA -0.058 4.508 4.340 0.375 0.000 0.205 23 L C 1.857 178.580 176.870 -0.244 0.000 1.075 23 L CA 1.482 56.162 54.840 -0.267 0.000 0.747 23 L CB -0.364 41.341 42.059 -0.589 0.000 0.903 23 L HN 0.258 nan 8.230 nan 0.000 0.435 24 I N -0.774 119.622 120.570 -0.290 0.000 2.400 24 I HA -0.120 4.275 4.170 0.375 0.000 0.248 24 I C 1.740 177.786 176.117 -0.118 0.000 1.109 24 I CA 1.222 62.392 61.300 -0.217 0.000 1.425 24 I CB -0.918 36.905 38.000 -0.296 0.000 1.094 24 I HN 0.474 nan 8.210 nan 0.000 0.425 25 Q N 0.019 119.744 119.800 -0.126 0.000 2.149 25 Q HA 0.190 4.755 4.340 0.375 0.000 0.221 25 Q C -0.233 175.830 176.000 0.104 0.000 0.807 25 Q CA -0.166 55.647 55.803 0.017 0.000 1.000 25 Q CB 0.763 29.559 28.738 0.098 0.000 1.157 25 Q HN 0.318 nan 8.270 nan 0.000 0.487 26 N N 0.928 119.619 118.700 -0.016 0.000 2.753 26 N HA -0.192 4.773 4.740 0.375 0.000 0.251 26 N C -0.724 174.854 175.510 0.112 0.000 1.097 26 N CA 1.736 54.803 53.050 0.028 0.000 0.786 26 N CB -1.900 36.611 38.487 0.041 0.000 1.137 26 N HN 0.674 nan 8.380 nan 0.000 0.566 27 H N -2.974 116.101 119.070 0.010 0.000 2.731 27 H HA 0.653 5.435 4.556 0.377 0.000 0.368 27 H C -0.772 174.614 175.328 0.096 0.000 1.168 27 H CA -1.152 54.925 56.048 0.049 0.000 1.181 27 H CB 0.769 30.549 29.762 0.030 0.000 1.743 27 H HN -0.033 nan 8.280 nan 0.000 0.547 28 F N 2.603 122.578 119.950 0.042 0.000 2.411 28 F HA 0.336 5.088 4.527 0.374 0.000 0.350 28 F C -0.542 175.275 175.800 0.028 0.000 1.114 28 F CA -1.111 56.881 58.000 -0.012 0.000 1.135 28 F CB 1.126 40.127 39.000 0.003 0.000 1.120 28 F HN 0.540 nan 8.300 nan 0.000 0.495 29 V N 7.620 127.095 119.914 -0.730 0.000 2.385 29 V HA 0.272 4.617 4.120 0.375 0.000 0.269 29 V C -0.124 175.391 176.094 -0.965 0.000 1.043 29 V CA -0.207 61.732 62.300 -0.601 0.000 0.906 29 V CB 0.505 32.122 31.823 -0.344 0.000 0.995 29 V HN 0.902 nan 8.190 nan 0.000 0.467 30 D N 3.774 123.847 120.400 -0.545 0.000 2.496 30 D HA 0.147 5.012 4.640 0.375 0.000 0.283 30 D C 1.131 177.298 176.300 -0.221 0.000 1.214 30 D CA 0.175 53.967 54.000 -0.348 0.000 1.089 30 D CB 1.575 42.347 40.800 -0.046 0.000 1.141 30 D HN 0.800 nan 8.370 nan 0.000 0.580 31 E N -0.416 119.672 120.200 -0.185 0.000 2.086 31 E HA -0.196 4.379 4.350 0.375 0.000 0.200 31 E C 1.341 177.677 176.600 -0.440 0.000 1.012 31 E CA 1.823 58.002 56.400 -0.368 0.000 0.812 31 E CB -0.256 29.137 29.700 -0.510 0.000 0.743 31 E HN 0.483 nan 8.360 nan 0.000 0.453 32 F N -0.707 119.230 119.950 -0.022 0.000 2.706 32 F HA 0.236 4.989 4.527 0.376 0.000 0.313 32 F C 0.439 176.227 175.800 -0.020 0.000 1.096 32 F CA -0.766 57.225 58.000 -0.014 0.000 1.219 32 F CB 0.581 39.581 39.000 -0.001 0.000 1.051 32 F HN -0.138 nan 8.300 nan 0.000 0.568 33 D N 1.866 122.328 120.400 0.103 0.000 2.488 33 D HA 0.034 4.899 4.640 0.375 0.000 0.238 33 D C -1.572 174.757 176.300 0.049 0.000 1.138 33 D CA -1.246 52.787 54.000 0.055 0.000 0.873 33 D CB 0.812 41.605 40.800 -0.010 0.000 1.183 33 D HN -0.117 nan 8.370 nan 0.000 0.458 34 P HA -0.168 nan 4.420 nan 0.000 0.224 34 P C -0.595 176.733 177.300 0.047 0.000 1.094 34 P CA 2.157 65.296 63.100 0.064 0.000 0.964 34 P CB -0.402 31.340 31.700 0.069 0.000 0.595 35 T N -4.902 109.684 114.554 0.053 0.000 1.451 35 T HA -0.120 4.456 4.350 0.375 0.000 0.669 35 T C 0.256 174.983 174.700 0.046 0.000 0.957 35 T CA 0.443 62.571 62.100 0.048 0.000 3.547 35 T CB -2.279 66.591 68.868 0.002 0.000 2.038 35 T HN 0.142 nan 8.240 nan 0.000 0.411 36 I N 1.988 122.594 120.570 0.059 0.000 5.440 36 I HA 0.577 4.972 4.170 0.375 0.000 0.231 36 I C 0.905 177.058 176.117 0.060 0.000 0.932 36 I CA 0.159 61.489 61.300 0.051 0.000 1.720 36 I CB 0.105 38.131 38.000 0.042 0.000 1.458 36 I HN 0.981 nan 8.210 nan 0.000 0.463 37 E N 0.146 120.383 120.200 0.062 0.000 2.363 37 E HA 0.514 5.089 4.350 0.375 0.000 0.281 37 E C -1.456 175.170 176.600 0.045 0.000 0.953 37 E CA -0.634 55.810 56.400 0.074 0.000 0.778 37 E CB 2.483 32.219 29.700 0.060 0.000 1.220 37 E HN 0.254 nan 8.360 nan 0.000 0.431 38 D N 0.743 121.174 120.400 0.052 0.000 2.992 38 D HA 0.513 5.378 4.640 0.375 0.000 0.349 38 D C -1.585 174.625 176.300 -0.149 0.000 1.393 38 D CA -0.382 53.556 54.000 -0.103 0.000 0.887 38 D CB 1.729 42.373 40.800 -0.261 0.000 1.447 38 D HN 0.353 nan 8.370 nan 0.000 0.524 39 S N -0.342 115.105 115.700 -0.421 0.000 2.571 39 S HA 0.720 5.415 4.470 0.375 0.000 0.284 39 S C -1.751 172.560 174.600 -0.481 0.000 1.128 39 S CA -0.434 57.607 58.200 -0.265 0.000 0.970 39 S CB 0.214 63.336 63.200 -0.130 0.000 1.039 39 S HN 0.291 nan 8.310 nan 0.000 0.485 40 Y N 1.779 122.072 120.300 -0.013 0.000 2.499 40 Y HA 0.670 5.445 4.550 0.374 0.000 0.347 40 Y C 0.200 176.086 175.900 -0.024 0.000 0.987 40 Y CA -1.051 57.036 58.100 -0.021 0.000 1.044 40 Y CB 1.680 40.117 38.460 -0.037 0.000 1.245 40 Y HN 0.612 nan 8.280 nan 0.000 0.461 41 R N 2.287 122.862 120.500 0.126 0.000 2.750 41 R HA 0.659 5.225 4.340 0.375 0.000 0.281 41 R C -1.777 174.556 176.300 0.055 0.000 0.972 41 R CA -0.915 55.225 56.100 0.066 0.000 0.912 41 R CB 1.763 32.081 30.300 0.031 0.000 1.187 41 R HN 0.802 nan 8.270 nan 0.000 0.464 42 K N 2.773 123.191 120.400 0.030 0.000 2.561 42 K HA 0.114 4.659 4.320 0.375 0.000 0.254 42 K C -1.738 174.869 176.600 0.011 0.000 0.942 42 K CA -0.599 55.698 56.287 0.016 0.000 0.818 42 K CB 2.136 34.633 32.500 -0.005 0.000 1.306 42 K HN 0.678 nan 8.250 nan 0.000 0.435 43 Q N 3.317 123.124 119.800 0.010 0.000 2.286 43 Q HA 0.430 4.995 4.340 0.375 0.000 0.257 43 Q C -0.703 175.301 176.000 0.007 0.000 0.941 43 Q CA -0.555 55.253 55.803 0.009 0.000 0.912 43 Q CB 1.148 29.890 28.738 0.007 0.000 1.192 43 Q HN 0.490 nan 8.270 nan 0.000 0.410 44 V N 0.324 120.239 119.914 0.002 0.000 3.181 44 V HA 0.711 5.056 4.120 0.375 0.000 0.308 44 V C -1.139 174.944 176.094 -0.018 0.000 1.214 44 V CA -0.971 61.326 62.300 -0.005 0.000 1.053 44 V CB 2.067 33.879 31.823 -0.019 0.000 1.069 44 V HN 0.459 nan 8.190 nan 0.000 0.441 45 V N 2.531 122.433 119.914 -0.020 0.000 2.409 45 V HA 0.587 4.933 4.120 0.375 0.000 0.291 45 V C -0.444 175.603 176.094 -0.078 0.000 1.020 45 V CA -0.219 62.063 62.300 -0.030 0.000 0.848 45 V CB 1.274 33.096 31.823 -0.002 0.000 0.990 45 V HN 0.739 nan 8.190 nan 0.000 0.430 46 I N 3.779 124.262 120.570 -0.145 0.000 2.447 46 I HA 0.422 4.818 4.170 0.375 0.000 0.287 46 I C -0.254 175.782 176.117 -0.134 0.000 1.023 46 I CA -0.588 60.556 61.300 -0.260 0.000 1.083 46 I CB 1.863 39.539 38.000 -0.540 0.000 1.245 46 I HN 0.596 nan 8.210 nan 0.000 0.434 47 D N 5.407 125.769 120.400 -0.064 0.000 2.701 47 D HA -0.208 4.658 4.640 0.375 0.000 0.235 47 D C 1.172 177.461 176.300 -0.018 0.000 1.155 47 D CA 1.583 55.567 54.000 -0.026 0.000 0.649 47 D CB -0.808 39.971 40.800 -0.035 0.000 1.050 47 D HN 1.185 nan 8.370 nan 0.000 0.425 48 G N 0.073 108.866 108.800 -0.012 0.000 2.179 48 G HA2 -0.355 3.831 3.960 0.375 0.000 0.260 48 G HA3 -0.355 3.831 3.960 0.375 0.000 0.260 48 G C 0.086 174.984 174.900 -0.003 0.000 0.977 48 G CA 0.545 45.643 45.100 -0.004 0.000 0.641 48 G HN 0.607 nan 8.290 nan 0.000 0.533 49 E N 1.244 121.439 120.200 -0.008 0.000 2.156 49 E HA 0.521 5.096 4.350 0.375 0.000 0.279 49 E C -0.117 176.487 176.600 0.007 0.000 0.965 49 E CA -0.347 56.058 56.400 0.008 0.000 0.789 49 E CB 0.639 30.359 29.700 0.033 0.000 1.098 49 E HN 0.126 nan 8.360 nan 0.000 0.397 50 T N 3.996 118.556 114.554 0.009 0.000 2.814 50 T HA 0.305 4.880 4.350 0.375 0.000 0.297 50 T C -0.015 174.698 174.700 0.022 0.000 0.956 50 T CA -0.466 61.639 62.100 0.009 0.000 1.123 50 T CB -0.257 68.614 68.868 0.004 0.000 0.902 50 T HN 0.621 nan 8.240 nan 0.000 0.528 51 C N 2.275 121.594 119.300 0.032 0.000 3.332 51 C HA 0.801 5.486 4.460 0.375 0.000 0.329 51 C C -1.249 173.769 174.990 0.048 0.000 1.434 51 C CA -1.400 57.653 59.018 0.057 0.000 1.314 51 C CB 0.141 27.998 27.740 0.196 0.000 1.664 51 C HN 0.787 nan 8.230 nan 0.000 0.457 52 L N 1.488 122.738 121.223 0.045 0.000 2.313 52 L HA 0.614 5.179 4.340 0.375 0.000 0.283 52 L C -0.556 176.361 176.870 0.077 0.000 1.013 52 L CA -0.467 54.394 54.840 0.035 0.000 0.816 52 L CB 1.408 43.468 42.059 0.002 0.000 1.236 52 L HN 0.583 nan 8.230 nan 0.000 0.419 53 L N 3.231 124.490 121.223 0.060 0.000 2.264 53 L HA 0.387 4.952 4.340 0.375 0.000 0.289 53 L C -0.487 176.412 176.870 0.048 0.000 1.044 53 L CA -0.338 54.542 54.840 0.066 0.000 0.807 53 L CB 1.309 43.377 42.059 0.015 0.000 1.192 53 L HN 0.519 nan 8.230 nan 0.000 0.425 54 D N 4.774 125.208 120.400 0.058 0.000 2.349 54 D HA 0.430 5.295 4.640 0.375 0.000 0.232 54 D C -0.596 175.742 176.300 0.064 0.000 1.071 54 D CA -0.248 53.782 54.000 0.050 0.000 0.832 54 D CB 1.481 42.297 40.800 0.027 0.000 1.086 54 D HN 0.281 nan 8.370 nan 0.000 0.504 55 I N 4.161 124.789 120.570 0.096 0.000 2.355 55 I HA 0.196 4.592 4.170 0.375 0.000 0.288 55 I C -0.535 175.688 176.117 0.178 0.000 0.999 55 I CA -0.843 60.530 61.300 0.123 0.000 1.163 55 I CB 1.392 39.429 38.000 0.061 0.000 1.316 55 I HN 0.084 nan 8.210 nan 0.000 0.454 56 L N 6.065 127.359 121.223 0.117 0.000 2.255 56 L HA 0.296 4.861 4.340 0.375 0.000 0.289 56 L C -0.029 176.920 176.870 0.133 0.000 1.046 56 L CA -0.085 54.819 54.840 0.107 0.000 0.816 56 L CB 0.551 42.640 42.059 0.051 0.000 1.197 56 L HN 0.434 nan 8.230 nan 0.000 0.427 57 D N 2.355 122.859 120.400 0.173 0.000 2.456 57 D HA 0.168 5.033 4.640 0.375 0.000 0.219 57 D C 0.279 176.647 176.300 0.113 0.000 1.126 57 D CA -0.316 53.779 54.000 0.160 0.000 0.890 57 D CB 0.659 41.600 40.800 0.234 0.000 1.025 57 D HN 0.577 nan 8.370 nan 0.000 0.511 58 T N 0.737 115.345 114.554 0.091 0.000 2.898 58 T HA 0.565 5.140 4.350 0.375 0.000 0.301 58 T C 0.739 175.481 174.700 0.069 0.000 1.049 58 T CA -0.668 61.481 62.100 0.081 0.000 1.095 58 T CB 1.292 70.215 68.868 0.091 0.000 0.976 58 T HN 0.348 nan 8.240 nan 0.000 0.539 69 D N -0.387 120.037 120.400 0.040 0.000 2.358 69 D HA 0.282 5.147 4.640 0.375 0.000 0.241 69 D C 1.617 177.950 176.300 0.055 0.000 1.094 69 D CA 1.374 55.405 54.000 0.052 0.000 0.907 69 D CB -0.134 40.693 40.800 0.045 0.000 0.893 69 D HN 0.961 nan 8.370 nan 0.000 0.528 70 Q N -2.156 117.672 119.800 0.047 0.000 2.360 70 Q HA 0.311 4.876 4.340 0.375 0.000 0.202 70 Q C 2.168 178.202 176.000 0.058 0.000 0.915 70 Q CA 0.899 56.730 55.803 0.047 0.000 0.943 70 Q CB -1.501 27.256 28.738 0.031 0.000 1.064 70 Q HN 1.153 nan 8.270 nan 0.000 0.511 71 Y N 0.260 120.599 120.300 0.065 0.000 2.145 71 Y HA -0.172 4.603 4.550 0.375 0.000 0.286 71 Y C 2.484 178.455 175.900 0.118 0.000 1.145 71 Y CA 2.058 60.201 58.100 0.071 0.000 1.148 71 Y CB -0.625 37.880 38.460 0.074 0.000 0.981 71 Y HN 0.488 nan 8.280 nan 0.000 0.507 72 M N -0.379 119.325 119.600 0.173 0.000 2.065 72 M HA -0.205 4.500 4.480 0.375 0.000 0.259 72 M C 2.281 178.749 176.300 0.280 0.000 1.069 72 M CA 2.009 57.490 55.300 0.301 0.000 1.110 72 M CB -1.030 31.691 32.600 0.202 0.000 1.328 72 M HN 0.487 nan 8.290 nan 0.000 0.405 73 R N -0.251 120.343 120.500 0.156 0.000 2.120 73 R HA -0.103 4.462 4.340 0.375 0.000 0.234 73 R C 2.030 178.396 176.300 0.111 0.000 1.123 73 R CA 1.698 57.871 56.100 0.123 0.000 0.975 73 R CB -0.140 30.203 30.300 0.072 0.000 0.866 73 R HN 0.367 nan 8.270 nan 0.000 0.446 74 T N -0.146 114.458 114.554 0.083 0.000 2.821 74 T HA -0.025 4.550 4.350 0.375 0.000 0.267 74 T C 0.934 175.648 174.700 0.023 0.000 1.046 74 T CA 0.961 63.087 62.100 0.045 0.000 1.139 74 T CB -0.356 68.526 68.868 0.024 0.000 0.871 74 T HN 0.429 nan 8.240 nan 0.000 0.454 75 G N 1.011 109.811 108.800 0.001 0.000 2.321 75 G HA2 0.052 4.238 3.960 0.375 0.000 0.237 75 G HA3 0.052 4.238 3.960 0.375 0.000 0.237 75 G C 0.348 175.164 174.900 -0.140 0.000 1.282 75 G CA -0.257 44.715 45.100 -0.213 0.000 0.886 75 G HN 0.466 nan 8.290 nan 0.000 0.528 76 E N 1.249 121.354 120.200 -0.157 0.000 2.307 76 E HA 0.191 4.766 4.350 0.375 0.000 0.195 76 E C 1.275 177.879 176.600 0.007 0.000 0.975 76 E CA 0.467 56.862 56.400 -0.008 0.000 0.878 76 E CB 0.700 30.422 29.700 0.038 0.000 0.845 76 E HN 0.558 nan 8.360 nan 0.000 0.488 77 G N 0.339 109.022 108.800 -0.195 0.000 2.659 77 G HA2 0.552 4.737 3.960 0.375 0.000 0.296 77 G HA3 0.552 4.737 3.960 0.375 0.000 0.296 77 G C -1.544 173.131 174.900 -0.375 0.000 1.369 77 G CA -0.656 44.403 45.100 -0.068 0.000 0.937 77 G HN -0.057 nan 8.290 nan 0.000 0.485 78 F N 0.041 120.017 119.950 0.042 0.000 2.529 78 F HA 0.499 5.253 4.527 0.379 0.000 0.320 78 F C -0.390 175.403 175.800 -0.012 0.000 1.118 78 F CA -0.936 57.076 58.000 0.019 0.000 0.915 78 F CB 2.400 41.407 39.000 0.012 0.000 1.161 78 F HN 0.165 nan 8.300 nan 0.000 0.445 79 L N 3.516 124.788 121.223 0.081 0.000 2.261 79 L HA 0.358 4.923 4.340 0.375 0.000 0.289 79 L C -0.672 176.217 176.870 0.033 0.000 1.059 79 L CA -0.261 54.569 54.840 -0.017 0.000 0.816 79 L CB 0.452 42.393 42.059 -0.198 0.000 1.191 79 L HN 0.690 nan 8.230 nan 0.000 0.431 80 C N 4.777 124.115 119.300 0.064 0.000 2.227 80 C HA 0.470 5.155 4.460 0.375 0.000 0.333 80 C C 0.365 175.416 174.990 0.101 0.000 1.145 80 C CA -1.062 57.996 59.018 0.067 0.000 1.643 80 C CB -0.270 27.530 27.740 0.101 0.000 2.185 80 C HN 0.466 nan 8.230 nan 0.000 0.497 81 V N 5.402 125.333 119.914 0.029 0.000 2.439 81 V HA 0.606 4.952 4.120 0.375 0.000 0.282 81 V C -0.073 176.112 176.094 0.152 0.000 1.039 81 V CA -0.328 61.990 62.300 0.031 0.000 0.913 81 V CB 0.689 32.484 31.823 -0.046 0.000 0.983 81 V HN 0.743 nan 8.190 nan 0.000 0.460 82 F N 2.269 122.281 119.950 0.103 0.000 2.631 82 F HA 0.988 5.737 4.527 0.370 0.000 0.328 82 F C -0.034 175.840 175.800 0.122 0.000 1.067 82 F CA -1.486 56.596 58.000 0.137 0.000 0.969 82 F CB 1.527 40.676 39.000 0.248 0.000 1.332 82 F HN 0.567 nan 8.300 nan 0.000 0.490 83 A N 1.651 124.603 122.820 0.219 0.000 2.305 83 A HA 0.577 5.122 4.320 0.375 0.000 0.322 83 A C 0.529 178.240 177.584 0.211 0.000 1.187 83 A CA -0.543 51.538 52.037 0.073 0.000 0.825 83 A CB 0.305 19.359 19.000 0.090 0.000 1.164 83 A HN 1.080 nan 8.150 nan 0.000 0.498 84 I N 0.511 121.124 120.570 0.071 0.000 3.083 84 I HA -0.055 4.341 4.170 0.375 0.000 0.273 84 I C 0.940 177.131 176.117 0.124 0.000 1.297 84 I CA 1.353 62.753 61.300 0.166 0.000 1.452 84 I CB -0.384 37.663 38.000 0.078 0.000 1.078 84 I HN 0.541 nan 8.210 nan 0.000 0.484 85 N N 1.198 119.959 118.700 0.102 0.000 2.275 85 N HA 0.072 5.037 4.740 0.375 0.000 0.236 85 N C -0.546 175.019 175.510 0.091 0.000 1.154 85 N CA -0.242 52.853 53.050 0.074 0.000 0.866 85 N CB -0.517 37.998 38.487 0.047 0.000 1.093 85 N HN 0.633 nan 8.380 nan 0.000 0.515 86 N N -0.202 118.583 118.700 0.141 0.000 2.690 86 N HA 0.156 5.121 4.740 0.375 0.000 0.255 86 N C -0.107 175.512 175.510 0.182 0.000 1.195 86 N CA -0.140 52.999 53.050 0.147 0.000 0.790 86 N CB 0.822 39.403 38.487 0.156 0.000 1.216 86 N HN -0.152 nan 8.380 nan 0.000 0.528 87 T N 1.061 115.692 114.554 0.129 0.000 2.665 87 T HA -0.219 4.356 4.350 0.375 0.000 0.268 87 T C 1.773 176.570 174.700 0.161 0.000 1.035 87 T CA 1.386 63.564 62.100 0.130 0.000 1.151 87 T CB -0.105 68.810 68.868 0.078 0.000 0.862 87 T HN 0.396 nan 8.240 nan 0.000 0.438 88 K N 1.834 122.310 120.400 0.126 0.000 2.063 88 K HA -0.118 4.427 4.320 0.375 0.000 0.208 88 K C 2.479 179.164 176.600 0.142 0.000 1.048 88 K CA 2.057 58.411 56.287 0.110 0.000 0.928 88 K CB -0.726 31.828 32.500 0.090 0.000 0.713 88 K HN 0.431 nan 8.250 nan 0.000 0.442 89 S N -0.566 115.248 115.700 0.190 0.000 2.399 89 S HA -0.156 4.539 4.470 0.375 0.000 0.231 89 S C 2.038 176.793 174.600 0.258 0.000 1.022 89 S CA 0.983 59.328 58.200 0.243 0.000 0.983 89 S CB -0.772 62.593 63.200 0.275 0.000 0.803 89 S HN 0.387 nan 8.310 nan 0.000 0.480 90 F N 2.773 122.742 119.950 0.032 0.000 2.146 90 F HA 0.086 4.841 4.527 0.380 0.000 0.298 90 F C 2.225 177.941 175.800 -0.140 0.000 1.096 90 F CA 1.607 59.441 58.000 -0.277 0.000 1.275 90 F CB -0.453 38.236 39.000 -0.519 0.000 1.008 90 F HN 0.234 nan 8.300 nan 0.000 0.480 91 E N -0.278 119.865 120.200 -0.096 0.000 2.204 91 E HA -0.206 4.369 4.350 0.375 0.000 0.195 91 E C 1.537 178.082 176.600 -0.092 0.000 0.990 91 E CA 1.185 57.497 56.400 -0.147 0.000 0.821 91 E CB -0.264 29.428 29.700 -0.013 0.000 0.750 91 E HN 0.414 nan 8.360 nan 0.000 0.477 92 D N 0.629 121.035 120.400 0.009 0.000 2.264 92 D HA -0.099 4.766 4.640 0.375 0.000 0.208 92 D C 1.767 178.156 176.300 0.149 0.000 0.966 92 D CA 0.417 54.466 54.000 0.083 0.000 0.864 92 D CB 0.003 40.947 40.800 0.240 0.000 0.933 92 D HN 0.122 nan 8.370 nan 0.000 0.499 93 I N 0.566 121.186 120.570 0.082 0.000 2.151 93 I HA -0.298 4.098 4.170 0.375 0.000 0.243 93 I C 2.249 178.422 176.117 0.093 0.000 1.080 93 I CA 1.380 62.752 61.300 0.119 0.000 1.339 93 I CB -1.076 36.902 38.000 -0.038 0.000 1.039 93 I HN 0.151 nan 8.210 nan 0.000 0.409 94 H N 0.941 119.988 119.070 -0.038 0.000 2.353 94 H HA -0.198 4.573 4.556 0.358 0.000 0.298 94 H C 2.230 177.514 175.328 -0.074 0.000 1.103 94 H CA 1.877 57.918 56.048 -0.011 0.000 1.293 94 H CB 0.156 29.913 29.762 -0.008 0.000 1.372 94 H HN 0.200 nan 8.280 nan 0.000 0.501 95 Q N -0.629 119.123 119.800 -0.079 0.000 2.123 95 Q HA -0.116 4.449 4.340 0.375 0.000 0.199 95 Q C 2.128 177.968 176.000 -0.267 0.000 0.966 95 Q CA 1.287 56.969 55.803 -0.202 0.000 0.845 95 Q CB -0.404 28.200 28.738 -0.225 0.000 0.907 95 Q HN 0.642 nan 8.270 nan 0.000 0.439 96 Y N 0.458 120.691 120.300 -0.112 0.000 2.145 96 Y HA -0.212 4.557 4.550 0.365 0.000 0.286 96 Y C 2.674 178.447 175.900 -0.211 0.000 1.145 96 Y CA 1.666 59.695 58.100 -0.119 0.000 1.148 96 Y CB -0.145 38.279 38.460 -0.060 0.000 0.981 96 Y HN 0.086 nan 8.280 nan 0.000 0.507 97 R N 0.533 120.954 120.500 -0.131 0.000 2.073 97 R HA -0.190 4.375 4.340 0.375 0.000 0.234 97 R C 2.047 178.140 176.300 -0.345 0.000 1.134 97 R CA 1.746 57.656 56.100 -0.317 0.000 0.952 97 R CB -0.131 29.839 30.300 -0.550 0.000 0.850 97 R HN 0.205 nan 8.270 nan 0.000 0.433 98 E N 0.616 120.593 120.200 -0.371 0.000 2.097 98 E HA -0.269 4.306 4.350 0.375 0.000 0.196 98 E C 1.877 178.348 176.600 -0.215 0.000 1.000 98 E CA 1.525 57.745 56.400 -0.301 0.000 0.804 98 E CB -0.249 29.282 29.700 -0.281 0.000 0.740 98 E HN 0.375 nan 8.360 nan 0.000 0.454 99 Q N 0.623 120.307 119.800 -0.193 0.000 2.084 99 Q HA -0.070 4.495 4.340 0.375 0.000 0.202 99 Q C 2.182 178.076 176.000 -0.176 0.000 0.978 99 Q CA 1.214 56.927 55.803 -0.151 0.000 0.844 99 Q CB -0.332 28.336 28.738 -0.117 0.000 0.898 99 Q HN 0.314 nan 8.270 nan 0.000 0.426 100 I N 0.228 120.643 120.570 -0.258 0.000 2.127 100 I HA -0.338 4.057 4.170 0.375 0.000 0.241 100 I C 2.254 178.178 176.117 -0.321 0.000 1.075 100 I CA 1.597 62.640 61.300 -0.428 0.000 1.334 100 I CB -0.345 37.224 38.000 -0.718 0.000 1.040 100 I HN 0.198 nan 8.210 nan 0.000 0.405 101 K N 0.457 120.698 120.400 -0.265 0.000 2.074 101 K HA -0.223 4.322 4.320 0.375 0.000 0.209 101 K C 2.286 178.809 176.600 -0.128 0.000 1.048 101 K CA 1.650 57.827 56.287 -0.184 0.000 0.926 101 K CB -0.186 32.207 32.500 -0.179 0.000 0.713 101 K HN 0.288 nan 8.250 nan 0.000 0.444 102 R N 0.118 120.543 120.500 -0.125 0.000 2.062 102 R HA -0.056 4.509 4.340 0.375 0.000 0.229 102 R C 2.300 178.561 176.300 -0.064 0.000 1.128 102 R CA 1.055 57.104 56.100 -0.084 0.000 0.960 102 R CB -0.304 29.948 30.300 -0.080 0.000 0.855 102 R HN -0.010 nan 8.270 nan 0.000 0.432 103 V N 1.491 121.361 119.914 -0.073 0.000 2.490 103 V HA -0.195 4.150 4.120 0.375 0.000 0.250 103 V C 1.836 177.921 176.094 -0.014 0.000 1.061 103 V CA 1.552 63.831 62.300 -0.036 0.000 1.064 103 V CB -0.260 31.548 31.823 -0.026 0.000 0.670 103 V HN 0.196 nan 8.190 nan 0.000 0.461 104 K N -0.650 119.729 120.400 -0.035 0.000 2.426 104 K HA 0.053 4.598 4.320 0.375 0.000 0.193 104 K C 0.702 177.300 176.600 -0.003 0.000 1.028 104 K CA 0.384 56.674 56.287 0.006 0.000 1.047 104 K CB -0.404 32.103 32.500 0.012 0.000 0.821 104 K HN 0.488 nan 8.250 nan 0.000 0.513 105 D N 0.755 121.141 120.400 -0.023 0.000 2.689 105 D HA -0.161 4.704 4.640 0.375 0.000 0.237 105 D C -1.105 175.183 176.300 -0.019 0.000 1.148 105 D CA 0.730 54.718 54.000 -0.020 0.000 0.656 105 D CB -0.894 39.901 40.800 -0.007 0.000 1.050 105 D HN 0.127 nan 8.370 nan 0.000 0.426 106 S N -0.867 114.813 115.700 -0.033 0.000 2.550 106 S HA 0.467 5.162 4.470 0.375 0.000 0.270 106 S C -0.121 174.448 174.600 -0.052 0.000 1.145 106 S CA -0.591 57.590 58.200 -0.030 0.000 0.852 106 S CB 1.639 64.832 63.200 -0.011 0.000 1.119 106 S HN -0.026 nan 8.310 nan 0.000 0.465 107 D N 1.339 121.712 120.400 -0.045 0.000 2.367 107 D HA 0.195 5.060 4.640 0.375 0.000 0.207 107 D C -0.350 175.913 176.300 -0.062 0.000 1.034 107 D CA 0.497 54.464 54.000 -0.055 0.000 0.861 107 D CB 0.286 41.063 40.800 -0.037 0.000 0.943 107 D HN 0.554 nan 8.370 nan 0.000 0.515 108 D N 0.711 121.075 120.400 -0.060 0.000 2.483 108 D HA 0.165 5.030 4.640 0.375 0.000 0.281 108 D C -1.112 175.143 176.300 -0.074 0.000 1.174 108 D CA -0.396 53.547 54.000 -0.094 0.000 0.938 108 D CB 0.456 41.190 40.800 -0.109 0.000 1.002 108 D HN -0.308 nan 8.370 nan 0.000 0.501 109 V N 3.811 123.697 119.914 -0.047 0.000 2.435 109 V HA 0.456 4.801 4.120 0.375 0.000 0.290 109 V C -1.910 174.241 176.094 0.095 0.000 1.030 109 V CA -1.893 60.434 62.300 0.045 0.000 0.881 109 V CB 1.634 33.474 31.823 0.028 0.000 0.983 109 V HN 0.404 nan 8.190 nan 0.000 0.445 110 P HA 0.229 nan 4.420 nan 0.000 0.263 110 P C -0.533 176.913 177.300 0.244 0.000 1.195 110 P CA 0.576 63.847 63.100 0.285 0.000 0.762 110 P CB 0.225 32.114 31.700 0.315 0.000 0.799 111 M N 2.073 121.786 119.600 0.188 0.000 2.465 111 M HA 0.372 5.078 4.480 0.375 0.000 0.284 111 M C -1.464 174.916 176.300 0.133 0.000 1.212 111 M CA -0.857 54.539 55.300 0.161 0.000 0.910 111 M CB 2.813 35.474 32.600 0.101 0.000 1.725 111 M HN -0.110 nan 8.290 nan 0.000 0.477 112 V N 2.809 122.790 119.914 0.112 0.000 2.638 112 V HA 0.463 4.808 4.120 0.375 0.000 0.306 112 V C -1.062 175.112 176.094 0.134 0.000 1.052 112 V CA -0.826 61.536 62.300 0.102 0.000 0.885 112 V CB 2.166 34.005 31.823 0.027 0.000 0.999 112 V HN 0.696 nan 8.190 nan 0.000 0.424 113 L N 6.158 127.518 121.223 0.229 0.000 2.281 113 L HA 0.585 5.150 4.340 0.375 0.000 0.285 113 L C -0.403 176.665 176.870 0.329 0.000 1.074 113 L CA 0.419 55.473 54.840 0.356 0.000 0.817 113 L CB 1.232 43.599 42.059 0.514 0.000 1.168 113 L HN 0.471 nan 8.230 nan 0.000 0.434 114 V N 4.997 125.037 119.914 0.210 0.000 2.378 114 V HA 0.576 4.922 4.120 0.375 0.000 0.288 114 V C 0.608 176.575 176.094 -0.212 0.000 1.016 114 V CA -0.466 61.816 62.300 -0.029 0.000 0.840 114 V CB 1.329 33.071 31.823 -0.136 0.000 0.994 114 V HN 0.898 nan 8.190 nan 0.000 0.431 115 G N 3.140 111.747 108.800 -0.322 0.000 2.475 115 G HA2 0.363 4.548 3.960 0.375 0.000 0.322 115 G HA3 0.363 4.548 3.960 0.375 0.000 0.322 115 G C -0.317 174.305 174.900 -0.463 0.000 1.044 115 G CA -0.325 44.278 45.100 -0.829 0.000 1.047 115 G HN 0.609 nan 8.290 nan 0.000 0.436 116 N N 1.325 119.769 118.700 -0.426 0.000 2.493 116 N HA 0.297 5.263 4.740 0.375 0.000 0.275 116 N C 0.677 176.102 175.510 -0.143 0.000 1.186 116 N CA -0.392 52.530 53.050 -0.214 0.000 0.978 116 N CB 0.502 38.904 38.487 -0.141 0.000 1.184 116 N HN 0.533 nan 8.380 nan 0.000 0.487 117 K N -0.063 120.285 120.400 -0.088 0.000 3.338 117 K HA -0.164 4.381 4.320 0.375 0.000 0.292 117 K C 0.795 177.359 176.600 -0.060 0.000 1.268 117 K CA 0.771 57.024 56.287 -0.057 0.000 0.853 117 K CB -2.655 29.830 32.500 -0.024 0.000 1.342 117 K HN 0.730 nan 8.250 nan 0.000 0.501 118 C N -0.184 119.070 119.300 -0.077 0.000 2.443 118 C HA -0.055 4.630 4.460 0.375 0.000 0.290 118 C C 1.987 176.942 174.990 -0.058 0.000 1.476 118 C CA 0.727 59.708 59.018 -0.062 0.000 1.772 118 C CB -0.682 27.014 27.740 -0.074 0.000 1.714 118 C HN 0.554 nan 8.230 nan 0.000 0.562 119 D N 1.068 121.425 120.400 -0.071 0.000 2.348 119 D HA -0.027 4.838 4.640 0.375 0.000 0.216 119 D C 0.800 177.067 176.300 -0.056 0.000 0.970 119 D CA 0.299 54.254 54.000 -0.075 0.000 0.889 119 D CB -0.256 40.478 40.800 -0.110 0.000 0.912 119 D HN 0.550 nan 8.370 nan 0.000 0.524 120 L N 0.651 121.848 121.223 -0.043 0.000 2.439 120 L HA 0.217 4.782 4.340 0.375 0.000 0.269 120 L C 1.621 178.479 176.870 -0.020 0.000 1.179 120 L CA -0.318 54.505 54.840 -0.028 0.000 0.828 120 L CB 1.085 43.135 42.059 -0.015 0.000 1.106 120 L HN -0.052 nan 8.230 nan 0.000 0.467 121 A N 2.318 125.128 122.820 -0.016 0.000 2.208 121 A HA 0.468 5.013 4.320 0.375 0.000 0.209 121 A C 0.744 178.323 177.584 -0.007 0.000 1.161 121 A CA 0.837 52.866 52.037 -0.013 0.000 0.782 121 A CB -0.084 18.909 19.000 -0.012 0.000 0.816 121 A HN 0.720 nan 8.150 nan 0.000 0.477 122 A N -0.327 122.490 122.820 -0.004 0.000 2.486 122 A HA 0.730 5.275 4.320 0.375 0.000 0.300 122 A C -0.403 177.184 177.584 0.005 0.000 1.048 122 A CA -0.662 51.376 52.037 0.000 0.000 0.696 122 A CB 1.129 20.130 19.000 0.002 0.000 1.278 122 A HN 0.353 nan 8.150 nan 0.000 0.405 123 R N 0.956 121.459 120.500 0.005 0.000 2.604 123 R HA 0.550 5.115 4.340 0.375 0.000 0.281 123 R C 0.118 176.421 176.300 0.005 0.000 1.020 123 R CA 0.254 56.361 56.100 0.011 0.000 0.899 123 R CB 1.787 32.092 30.300 0.009 0.000 1.205 123 R HN 0.854 nan 8.270 nan 0.000 0.450 124 T N -0.996 113.564 114.554 0.011 0.000 2.990 124 T HA 0.184 4.760 4.350 0.375 0.000 0.250 124 T C 0.355 175.028 174.700 -0.045 0.000 1.041 124 T CA 0.063 62.160 62.100 -0.004 0.000 1.010 124 T CB 0.348 69.225 68.868 0.015 0.000 1.003 124 T HN 0.166 nan 8.240 nan 0.000 0.499 125 V N 2.596 122.479 119.914 -0.051 0.000 2.357 125 V HA 0.399 4.744 4.120 0.375 0.000 0.284 125 V C -0.337 175.671 176.094 -0.144 0.000 1.018 125 V CA -1.239 60.948 62.300 -0.188 0.000 0.841 125 V CB 1.284 32.954 31.823 -0.254 0.000 0.991 125 V HN 0.392 nan 8.190 nan 0.000 0.437 126 E N 2.238 122.323 120.200 -0.192 0.000 2.360 126 E HA 0.143 4.718 4.350 0.375 0.000 0.269 126 E C 1.130 177.657 176.600 -0.122 0.000 1.022 126 E CA 0.111 56.441 56.400 -0.117 0.000 0.887 126 E CB 1.107 30.743 29.700 -0.108 0.000 0.990 126 E HN 0.668 nan 8.360 nan 0.000 0.426 127 S N 2.850 118.540 115.700 -0.016 0.000 2.380 127 S HA -0.289 4.406 4.470 0.375 0.000 0.229 127 S C 1.954 176.524 174.600 -0.050 0.000 1.043 127 S CA 1.910 60.145 58.200 0.059 0.000 1.038 127 S CB -0.029 63.252 63.200 0.135 0.000 0.872 127 S HN 0.519 nan 8.310 nan 0.000 0.456 128 R N 0.920 121.387 120.500 -0.054 0.000 2.081 128 R HA 0.011 4.576 4.340 0.375 0.000 0.235 128 R C 2.506 178.735 176.300 -0.118 0.000 1.131 128 R CA 1.974 58.037 56.100 -0.063 0.000 0.960 128 R CB -0.771 29.504 30.300 -0.040 0.000 0.856 128 R HN 0.590 nan 8.270 nan 0.000 0.436 129 Q N -0.610 119.090 119.800 -0.167 0.000 2.029 129 Q HA -0.225 4.340 4.340 0.375 0.000 0.209 129 Q C 2.099 177.987 176.000 -0.188 0.000 0.999 129 Q CA 2.238 57.925 55.803 -0.193 0.000 0.857 129 Q CB -0.361 28.159 28.738 -0.364 0.000 0.926 129 Q HN 0.494 nan 8.270 nan 0.000 0.415 130 A N 0.733 123.328 122.820 -0.376 0.000 1.898 130 A HA -0.232 4.313 4.320 0.375 0.000 0.216 130 A C 1.968 179.267 177.584 -0.476 0.000 1.181 130 A CA 1.449 53.233 52.037 -0.422 0.000 0.620 130 A CB -0.481 18.061 19.000 -0.763 0.000 0.819 130 A HN 0.370 nan 8.150 nan 0.000 0.442 131 Q N -0.445 119.102 119.800 -0.422 0.000 2.096 131 Q HA -0.206 4.359 4.340 0.375 0.000 0.204 131 Q C 1.383 177.350 176.000 -0.055 0.000 0.982 131 Q CA 1.615 57.350 55.803 -0.114 0.000 0.850 131 Q CB -0.213 28.543 28.738 0.031 0.000 0.901 131 Q HN 0.596 nan 8.270 nan 0.000 0.422 132 D N 0.256 120.607 120.400 -0.081 0.000 2.149 132 D HA -0.105 4.761 4.640 0.375 0.000 0.201 132 D C 1.748 177.979 176.300 -0.115 0.000 0.972 132 D CA 0.461 54.419 54.000 -0.071 0.000 0.835 132 D CB -0.123 40.638 40.800 -0.064 0.000 0.966 132 D HN 0.076 nan 8.370 nan 0.000 0.476 133 L N 1.127 122.268 121.223 -0.135 0.000 2.017 133 L HA -0.098 4.468 4.340 0.375 0.000 0.208 133 L C 2.110 178.767 176.870 -0.355 0.000 1.073 133 L CA 1.810 56.479 54.840 -0.285 0.000 0.745 133 L CB -0.831 41.106 42.059 -0.204 0.000 0.894 133 L HN -0.012 nan 8.230 nan 0.000 0.432 134 A N -0.481 122.283 122.820 -0.094 0.000 1.940 134 A HA -0.282 4.263 4.320 0.375 0.000 0.219 134 A C 2.546 180.161 177.584 0.051 0.000 1.176 134 A CA 1.937 54.020 52.037 0.077 0.000 0.631 134 A CB -0.720 18.401 19.000 0.202 0.000 0.814 134 A HN 0.534 nan 8.150 nan 0.000 0.446 135 R N 0.294 120.794 120.500 0.000 0.000 2.096 135 R HA -0.138 4.428 4.340 0.375 0.000 0.235 135 R C 2.392 178.684 176.300 -0.012 0.000 1.127 135 R CA 1.911 58.018 56.100 0.011 0.000 0.968 135 R CB -0.283 30.017 30.300 -0.000 0.000 0.861 135 R HN 0.666 nan 8.270 nan 0.000 0.440 136 S N -0.744 114.894 115.700 -0.103 0.000 2.423 136 S HA -0.119 4.576 4.470 0.375 0.000 0.231 136 S C 1.425 176.027 174.600 0.002 0.000 1.014 136 S CA 0.615 58.749 58.200 -0.111 0.000 0.965 136 S CB -0.268 62.793 63.200 -0.231 0.000 0.785 136 S HN 0.395 nan 8.310 nan 0.000 0.495 137 Y N 1.885 122.206 120.300 0.035 0.000 2.523 137 Y HA 0.391 4.948 4.550 0.011 0.000 0.279 137 Y C 2.025 177.942 175.900 0.027 0.000 1.139 137 Y CA -0.861 57.258 58.100 0.031 0.000 1.296 137 Y CB -0.841 37.642 38.460 0.037 0.000 1.045 137 Y HN 0.416 nan 8.280 nan 0.000 0.538 138 G N 1.559 110.462 108.800 0.172 0.000 2.221 138 G HA2 -0.269 3.916 3.960 0.375 0.000 0.265 138 G HA3 -0.269 3.916 3.960 0.375 0.000 0.265 138 G C 0.180 175.157 174.900 0.129 0.000 1.041 138 G CA 0.565 45.736 45.100 0.118 0.000 0.807 138 G HN 0.499 nan 8.290 nan 0.000 0.502 139 I N -3.426 117.246 120.570 0.171 0.000 3.002 139 I HA 0.849 5.245 4.170 0.375 0.000 0.310 139 I C -2.561 173.661 176.117 0.176 0.000 1.087 139 I CA -3.349 58.053 61.300 0.170 0.000 1.017 139 I CB 2.016 40.129 38.000 0.188 0.000 1.226 139 I HN -0.132 nan 8.210 nan 0.000 0.443 140 P HA 0.181 nan 4.420 nan 0.000 0.275 140 P C -1.687 175.747 177.300 0.224 0.000 1.228 140 P CA 0.239 63.431 63.100 0.154 0.000 0.786 140 P CB 0.227 31.986 31.700 0.099 0.000 0.927 141 Y N 3.170 123.525 120.300 0.091 0.000 2.335 141 Y HA 0.616 5.387 4.550 0.369 0.000 0.338 141 Y C -1.006 174.930 175.900 0.061 0.000 0.977 141 Y CA -0.935 57.229 58.100 0.105 0.000 1.114 141 Y CB 0.711 39.250 38.460 0.131 0.000 1.182 141 Y HN 0.211 nan 8.280 nan 0.000 0.463 142 I N 5.987 126.219 120.570 -0.565 0.000 2.533 142 I HA 0.298 4.693 4.170 0.375 0.000 0.290 142 I C -0.802 174.873 176.117 -0.737 0.000 1.056 142 I CA -0.836 60.136 61.300 -0.547 0.000 1.057 142 I CB 2.088 39.935 38.000 -0.256 0.000 1.240 142 I HN 0.554 nan 8.210 nan 0.000 0.423 143 E N 4.412 124.242 120.200 -0.618 0.000 2.249 143 E HA 0.456 5.031 4.350 0.375 0.000 0.280 143 E C -0.562 175.890 176.600 -0.246 0.000 1.016 143 E CA -0.373 55.784 56.400 -0.405 0.000 0.830 143 E CB 1.870 31.414 29.700 -0.261 0.000 1.081 143 E HN 0.652 nan 8.360 nan 0.000 0.395 144 T N -0.917 113.512 114.554 -0.207 0.000 2.906 144 T HA 0.516 5.091 4.350 0.375 0.000 0.295 144 T C -0.528 174.100 174.700 -0.119 0.000 1.075 144 T CA -0.950 61.060 62.100 -0.150 0.000 1.005 144 T CB 1.830 70.612 68.868 -0.142 0.000 1.136 144 T HN 0.222 nan 8.240 nan 0.000 0.498 145 S N -0.054 115.589 115.700 -0.095 0.000 2.779 145 S HA 0.593 5.288 4.470 0.375 0.000 0.293 145 S C 1.129 175.690 174.600 -0.064 0.000 1.150 145 S CA -0.191 57.955 58.200 -0.089 0.000 1.057 145 S CB 0.661 63.795 63.200 -0.110 0.000 1.021 145 S HN 1.161 nan 8.310 nan 0.000 0.485 146 A N 4.919 127.735 122.820 -0.007 0.000 2.067 146 A HA -0.012 4.533 4.320 0.375 0.000 0.219 146 A C 1.986 179.591 177.584 0.036 0.000 1.158 146 A CA 1.545 53.637 52.037 0.091 0.000 0.661 146 A CB -0.373 18.756 19.000 0.215 0.000 0.801 146 A HN 0.829 nan 8.150 nan 0.000 0.452 147 K N -0.249 119.972 120.400 -0.298 0.000 2.031 147 K HA -0.116 4.429 4.320 0.375 0.000 0.205 147 K C 1.910 178.258 176.600 -0.420 0.000 1.049 147 K CA 1.848 57.606 56.287 -0.882 0.000 0.939 147 K CB -0.228 31.692 32.500 -0.967 0.000 0.717 147 K HN 0.537 nan 8.250 nan 0.000 0.438 148 T N -2.589 111.817 114.554 -0.245 0.000 3.081 148 T HA 0.161 4.736 4.350 0.375 0.000 0.250 148 T C 0.947 175.590 174.700 -0.095 0.000 1.100 148 T CA 0.275 62.284 62.100 -0.151 0.000 1.038 148 T CB 0.092 68.884 68.868 -0.127 0.000 0.962 148 T HN 0.449 nan 8.240 nan 0.000 0.516 149 R N -0.119 120.334 120.500 -0.079 0.000 3.840 149 R HA -0.179 4.387 4.340 0.375 0.000 0.464 149 R C 0.170 176.432 176.300 -0.062 0.000 0.986 149 R CA 0.956 57.025 56.100 -0.051 0.000 1.305 149 R CB -1.853 28.421 30.300 -0.043 0.000 1.950 149 R HN 0.723 nan 8.270 nan 0.000 0.526 150 Q N -0.060 119.695 119.800 -0.075 0.000 2.300 150 Q HA 0.205 4.771 4.340 0.375 0.000 0.280 150 Q C 1.179 177.128 176.000 -0.085 0.000 1.033 150 Q CA 1.450 57.206 55.803 -0.079 0.000 0.903 150 Q CB 0.447 29.137 28.738 -0.081 0.000 1.195 150 Q HN 0.439 nan 8.270 nan 0.000 0.386 151 G N 2.401 111.146 108.800 -0.091 0.000 2.220 151 G HA2 -0.323 3.862 3.960 0.375 0.000 0.269 151 G HA3 -0.323 3.862 3.960 0.375 0.000 0.269 151 G C 0.632 175.479 174.900 -0.090 0.000 0.977 151 G CA 0.424 45.461 45.100 -0.104 0.000 0.634 151 G HN 0.556 nan 8.290 nan 0.000 0.539 152 V N 0.510 120.391 119.914 -0.055 0.000 2.223 152 V HA -0.161 4.184 4.120 0.375 0.000 0.244 152 V C 2.563 178.700 176.094 0.072 0.000 1.045 152 V CA 2.842 65.159 62.300 0.028 0.000 1.000 152 V CB -0.626 31.229 31.823 0.052 0.000 0.635 152 V HN 0.585 nan 8.190 nan 0.000 0.445 153 E N -0.285 119.871 120.200 -0.073 0.000 2.118 153 E HA -0.278 4.297 4.350 0.375 0.000 0.195 153 E C 2.035 178.469 176.600 -0.277 0.000 0.992 153 E CA 1.370 57.606 56.400 -0.274 0.000 0.804 153 E CB -0.249 29.132 29.700 -0.532 0.000 0.741 153 E HN 0.562 nan 8.360 nan 0.000 0.458 154 D N 0.481 120.772 120.400 -0.181 0.000 2.104 154 D HA -0.162 4.703 4.640 0.375 0.000 0.194 154 D C 1.890 178.162 176.300 -0.046 0.000 0.994 154 D CA 1.522 55.456 54.000 -0.109 0.000 0.830 154 D CB -0.090 40.649 40.800 -0.101 0.000 0.959 154 D HN 0.146 nan 8.370 nan 0.000 0.452 155 A N -0.569 122.206 122.820 -0.074 0.000 1.877 155 A HA -0.125 4.420 4.320 0.375 0.000 0.216 155 A C 2.267 179.785 177.584 -0.111 0.000 1.186 155 A CA 1.123 53.076 52.037 -0.141 0.000 0.620 155 A CB -1.103 17.735 19.000 -0.271 0.000 0.822 155 A HN 0.276 nan 8.150 nan 0.000 0.443 156 F N -1.771 118.192 119.950 0.022 0.000 2.186 156 F HA -0.099 4.658 4.527 0.384 0.000 0.299 156 F C 2.233 178.141 175.800 0.179 0.000 1.090 156 F CA 1.270 59.324 58.000 0.089 0.000 1.307 156 F CB -0.508 38.556 39.000 0.107 0.000 1.019 156 F HN 0.249 nan 8.300 nan 0.000 0.489 157 Y N 0.050 120.402 120.300 0.087 0.000 2.220 157 Y HA -0.137 4.636 4.550 0.372 0.000 0.291 157 Y C 2.666 178.537 175.900 -0.049 0.000 1.129 157 Y CA 1.100 59.194 58.100 -0.011 0.000 1.161 157 Y CB -1.596 36.855 38.460 -0.016 0.000 0.997 157 Y HN -0.050 nan 8.280 nan 0.000 0.522 158 T N 0.890 115.524 114.554 0.133 0.000 2.685 158 T HA -0.232 4.344 4.350 0.375 0.000 0.268 158 T C 2.031 176.740 174.700 0.015 0.000 1.034 158 T CA 1.682 63.810 62.100 0.046 0.000 1.149 158 T CB -0.698 68.183 68.868 0.022 0.000 0.860 158 T HN 0.175 nan 8.240 nan 0.000 0.449 159 L N 1.083 122.317 121.223 0.017 0.000 2.056 159 L HA 0.011 4.576 4.340 0.375 0.000 0.207 159 L C 2.456 179.300 176.870 -0.043 0.000 1.078 159 L CA 1.347 56.190 54.840 0.006 0.000 0.749 159 L CB -0.741 41.320 42.059 0.003 0.000 0.901 159 L HN 0.072 nan 8.230 nan 0.000 0.433 160 V N 0.010 119.856 119.914 -0.113 0.000 2.282 160 V HA -0.351 3.994 4.120 0.375 0.000 0.249 160 V C 2.747 178.669 176.094 -0.286 0.000 1.057 160 V CA 2.294 64.383 62.300 -0.352 0.000 1.032 160 V CB -0.680 30.786 31.823 -0.595 0.000 0.645 160 V HN 0.461 nan 8.190 nan 0.000 0.447 161 R N -0.545 119.848 120.500 -0.178 0.000 2.115 161 R HA -0.116 4.449 4.340 0.375 0.000 0.230 161 R C 2.345 178.559 176.300 -0.142 0.000 1.111 161 R CA 1.114 57.132 56.100 -0.136 0.000 0.976 161 R CB -0.214 30.043 30.300 -0.072 0.000 0.870 161 R HN 0.523 nan 8.270 nan 0.000 0.445 162 E N 0.591 120.726 120.200 -0.108 0.000 2.106 162 E HA -0.141 4.434 4.350 0.375 0.000 0.192 162 E C 2.017 178.413 176.600 -0.341 0.000 0.984 162 E CA 0.975 57.285 56.400 -0.150 0.000 0.806 162 E CB -0.032 29.719 29.700 0.086 0.000 0.750 162 E HN 0.386 nan 8.360 nan 0.000 0.458 163 I N 0.692 121.198 120.570 -0.106 0.000 2.226 163 I HA -0.263 4.132 4.170 0.375 0.000 0.245 163 I C 2.542 178.628 176.117 -0.052 0.000 1.100 163 I CA 1.028 62.324 61.300 -0.005 0.000 1.374 163 I CB -0.197 37.878 38.000 0.125 0.000 1.057 163 I HN -0.021 nan 8.210 nan 0.000 0.413 164 R N 0.393 120.853 120.500 -0.067 0.000 2.120 164 R HA -0.191 4.374 4.340 0.375 0.000 0.234 164 R C 2.227 178.466 176.300 -0.100 0.000 1.123 164 R CA 1.298 57.384 56.100 -0.024 0.000 0.975 164 R CB -0.226 30.058 30.300 -0.028 0.000 0.866 164 R HN 0.502 nan 8.270 nan 0.000 0.446 165 Q N -0.855 118.780 119.800 -0.275 0.000 2.311 165 Q HA -0.037 4.528 4.340 0.375 0.000 0.203 165 Q C 0.166 176.091 176.000 -0.124 0.000 0.954 165 Q CA 0.661 56.313 55.803 -0.252 0.000 0.885 165 Q CB 0.229 28.772 28.738 -0.326 0.000 0.963 165 Q HN 0.421 nan 8.270 nan 0.000 0.471 166 H N 0.000 119.101 119.070 0.052 0.000 2.539 166 H HA 0.000 4.791 4.556 0.392 0.000 0.296 166 H CA 0.000 56.077 56.048 0.049 0.000 1.023 166 H CB 0.000 29.795 29.762 0.055 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496