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 1q21_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQHKLRK L 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 0.000 176.249 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 T N 1.091 115.581 114.554 -0.106 0.000 2.910 2 T HA 0.423 4.773 4.350 0.001 0.000 0.293 2 T C -0.794 173.716 174.700 -0.318 0.000 1.015 2 T CA -0.280 61.674 62.100 -0.243 0.000 1.094 2 T CB 0.939 69.631 68.868 -0.292 0.000 0.968 2 T HN 0.483 nan 8.240 nan 0.000 0.521 3 E N 1.129 121.073 120.200 -0.427 0.000 2.199 3 E HA 0.337 4.687 4.350 0.001 0.000 0.265 3 E C -1.443 174.876 176.600 -0.469 0.000 0.882 3 E CA -0.611 55.604 56.400 -0.308 0.000 0.759 3 E CB 1.236 30.837 29.700 -0.165 0.000 1.148 3 E HN 0.543 nan 8.360 nan 0.000 0.412 4 Y N 2.270 122.571 120.300 0.000 0.000 2.328 4 Y HA 0.250 4.800 4.550 0.000 0.000 0.337 4 Y C 0.084 175.989 175.900 0.009 0.000 0.966 4 Y CA -0.952 57.149 58.100 0.002 0.000 1.136 4 Y CB 1.133 39.599 38.460 0.009 0.000 1.170 4 Y HN 0.077 nan 8.280 nan 0.000 0.470 5 K N 5.919 126.385 120.400 0.109 0.000 2.267 5 K HA 0.421 4.741 4.320 0.001 0.000 0.282 5 K C -0.815 175.812 176.600 0.046 0.000 1.078 5 K CA -0.143 56.194 56.287 0.084 0.000 0.903 5 K CB 0.843 33.351 32.500 0.013 0.000 1.111 5 K HN 0.666 nan 8.250 nan 0.000 0.475 6 L N 2.093 123.361 121.223 0.075 0.000 2.334 6 L HA 0.577 4.917 4.340 0.001 0.000 0.273 6 L C -0.136 176.700 176.870 -0.057 0.000 1.013 6 L CA -1.411 53.413 54.840 -0.027 0.000 0.816 6 L CB 1.753 43.874 42.059 0.104 0.000 1.278 6 L HN 0.093 nan 8.230 nan 0.000 0.431 7 V N 2.482 122.260 119.914 -0.226 0.000 2.487 7 V HA 0.363 4.484 4.120 0.001 0.000 0.298 7 V C -0.171 175.924 176.094 0.002 0.000 1.028 7 V CA -0.660 61.584 62.300 -0.093 0.000 0.860 7 V CB 2.292 34.077 31.823 -0.062 0.000 0.991 7 V HN 0.438 nan 8.190 nan 0.000 0.427 8 V N 5.764 125.691 119.914 0.022 0.000 2.350 8 V HA 0.543 4.663 4.120 0.001 0.000 0.276 8 V C -0.005 176.080 176.094 -0.015 0.000 1.028 8 V CA -0.384 61.917 62.300 0.000 0.000 0.860 8 V CB 1.439 33.270 31.823 0.013 0.000 0.990 8 V HN 0.582 nan 8.190 nan 0.000 0.453 9 V N 3.402 123.280 119.914 -0.059 0.000 2.960 9 V HA 1.061 5.182 4.120 0.001 0.000 0.315 9 V C 0.371 176.234 176.094 -0.385 0.000 1.087 9 V CA 0.352 62.541 62.300 -0.185 0.000 0.982 9 V CB 2.175 33.926 31.823 -0.121 0.000 1.039 9 V HN 1.217 nan 8.190 nan 0.000 0.437 10 G N 1.660 110.049 108.800 -0.685 0.000 2.345 10 G HA2 0.582 4.542 3.960 0.001 0.000 0.310 10 G HA3 0.582 4.542 3.960 0.001 0.000 0.310 10 G C -0.662 174.185 174.900 -0.087 0.000 1.476 10 G CA -0.158 44.625 45.100 -0.529 0.000 0.978 10 G HN 1.296 nan 8.290 nan 0.000 0.656 11 A N -0.425 122.518 122.820 0.205 0.000 2.492 11 A HA 0.676 4.997 4.320 0.001 0.000 0.236 11 A C 1.368 179.062 177.584 0.183 0.000 1.078 11 A CA 0.994 53.213 52.037 0.303 0.000 0.773 11 A CB 0.031 19.215 19.000 0.307 0.000 1.023 11 A HN 2.345 nan 8.150 nan 0.000 0.504 12 G N -1.331 107.575 108.800 0.176 0.000 2.491 12 G HA2 0.521 4.481 3.960 0.001 0.000 0.242 12 G HA3 0.521 4.481 3.960 0.001 0.000 0.242 12 G C 1.183 176.154 174.900 0.118 0.000 1.266 12 G CA 0.331 45.508 45.100 0.127 0.000 0.844 12 G HN 2.305 nan 8.290 nan 0.000 0.571 13 G N -0.572 108.288 108.800 0.100 0.000 2.176 13 G HA2 -0.252 3.709 3.960 0.001 0.000 0.253 13 G HA3 -0.252 3.709 3.960 0.001 0.000 0.253 13 G C 1.351 176.305 174.900 0.089 0.000 0.979 13 G CA 1.043 46.199 45.100 0.093 0.000 0.641 13 G HN 1.881 nan 8.290 nan 0.000 0.530 14 V N -2.387 117.579 119.914 0.088 0.000 2.548 14 V HA 0.511 4.632 4.120 0.001 0.000 0.249 14 V C 1.972 178.088 176.094 0.036 0.000 1.055 14 V CA 2.041 64.383 62.300 0.069 0.000 1.065 14 V CB -0.236 31.633 31.823 0.076 0.000 0.681 14 V HN 2.259 nan 8.190 nan 0.000 0.462 15 G N -0.179 108.645 108.800 0.039 0.000 2.148 15 G HA2 -0.146 3.815 3.960 0.001 0.000 0.120 15 G HA3 -0.146 3.815 3.960 0.001 0.000 0.120 15 G C 0.474 175.375 174.900 0.001 0.000 1.034 15 G CA 0.173 45.294 45.100 0.035 0.000 0.710 15 G HN 0.445 nan 8.290 nan 0.000 0.495 16 K N 0.553 120.950 120.400 -0.005 0.000 2.026 16 K HA -0.039 4.281 4.320 0.001 0.000 0.208 16 K C 2.520 179.082 176.600 -0.063 0.000 1.048 16 K CA 1.752 58.024 56.287 -0.025 0.000 0.929 16 K CB -0.181 32.310 32.500 -0.014 0.000 0.713 16 K HN 0.287 nan 8.250 nan 0.000 0.439 17 S N 0.932 116.574 115.700 -0.096 0.000 2.387 17 S HA -0.075 4.395 4.470 0.001 0.000 0.226 17 S C 2.160 176.580 174.600 -0.300 0.000 1.026 17 S CA 1.016 59.043 58.200 -0.288 0.000 0.972 17 S CB -0.148 62.781 63.200 -0.453 0.000 0.814 17 S HN 0.416 nan 8.310 nan 0.000 0.477 18 A N 1.561 124.296 122.820 -0.142 0.000 1.933 18 A HA 0.013 4.333 4.320 0.001 0.000 0.218 18 A C 2.096 179.660 177.584 -0.034 0.000 1.175 18 A CA 1.076 53.077 52.037 -0.060 0.000 0.628 18 A CB -0.676 18.431 19.000 0.179 0.000 0.814 18 A HN 0.439 nan 8.150 nan 0.000 0.444 19 L N -0.951 120.265 121.223 -0.013 0.000 2.027 19 L HA -0.148 4.192 4.340 0.001 0.000 0.206 19 L C 2.833 179.721 176.870 0.029 0.000 1.074 19 L CA 1.749 56.620 54.840 0.052 0.000 0.745 19 L CB -1.014 41.101 42.059 0.093 0.000 0.898 19 L HN 0.325 nan 8.230 nan 0.000 0.433 20 T N 0.309 114.830 114.554 -0.055 0.000 2.652 20 T HA -0.214 4.137 4.350 0.001 0.000 0.267 20 T C 1.905 176.323 174.700 -0.471 0.000 1.039 20 T CA 1.669 63.606 62.100 -0.272 0.000 1.153 20 T CB -0.286 68.366 68.868 -0.359 0.000 0.863 20 T HN 0.167 nan 8.240 nan 0.000 0.428 21 I N 0.713 120.983 120.570 -0.499 0.000 2.286 21 I HA -0.163 4.008 4.170 0.001 0.000 0.248 21 I C 2.934 178.825 176.117 -0.376 0.000 1.115 21 I CA 1.007 62.005 61.300 -0.504 0.000 1.392 21 I CB -0.269 37.411 38.000 -0.532 0.000 1.065 21 I HN 0.156 nan 8.210 nan 0.000 0.418 22 Q N 0.203 119.840 119.800 -0.271 0.000 2.135 22 Q HA -0.223 4.117 4.340 0.001 0.000 0.204 22 Q C 2.274 178.173 176.000 -0.169 0.000 0.981 22 Q CA 1.718 57.416 55.803 -0.175 0.000 0.856 22 Q CB -0.357 28.341 28.738 -0.068 0.000 0.902 22 Q HN 0.478 nan 8.270 nan 0.000 0.425 23 L N -0.119 120.962 121.223 -0.236 0.000 2.044 23 L HA -0.124 4.216 4.340 0.001 0.000 0.205 23 L C 2.009 178.749 176.870 -0.217 0.000 1.075 23 L CA 0.967 55.644 54.840 -0.272 0.000 0.747 23 L CB -0.345 41.375 42.059 -0.565 0.000 0.903 23 L HN 0.067 nan 8.230 nan 0.000 0.435 24 I N -0.048 120.374 120.570 -0.246 0.000 2.113 24 I HA -0.259 3.911 4.170 0.001 0.000 0.238 24 I C 1.932 178.024 176.117 -0.042 0.000 1.070 24 I CA 1.637 62.855 61.300 -0.136 0.000 1.332 24 I CB -1.342 36.565 38.000 -0.155 0.000 1.044 24 I HN 0.487 nan 8.210 nan 0.000 0.402 25 Q N 0.084 119.863 119.800 -0.034 0.000 2.179 25 Q HA 0.136 4.477 4.340 0.001 0.000 0.213 25 Q C -0.080 176.028 176.000 0.180 0.000 0.833 25 Q CA -0.280 55.588 55.803 0.109 0.000 0.990 25 Q CB 0.128 29.022 28.738 0.260 0.000 1.132 25 Q HN 0.351 nan 8.270 nan 0.000 0.493 26 N N 2.955 121.676 118.700 0.035 0.000 2.678 26 N HA -0.212 4.528 4.740 0.001 0.000 0.268 26 N C -1.609 173.988 175.510 0.146 0.000 1.010 26 N CA 1.137 54.215 53.050 0.046 0.000 0.784 26 N CB -1.073 37.440 38.487 0.043 0.000 0.905 26 N HN 0.645 nan 8.380 nan 0.000 0.552 27 H N -1.379 117.700 119.070 0.015 0.000 3.094 27 H HA 0.342 4.899 4.556 0.001 0.000 0.346 27 H C -1.426 173.963 175.328 0.101 0.000 1.238 27 H CA -0.903 55.175 56.048 0.050 0.000 1.209 27 H CB -0.018 29.761 29.762 0.029 0.000 1.911 27 H HN -0.002 nan 8.280 nan 0.000 0.540 28 F N 2.448 122.388 119.950 -0.017 0.000 2.384 28 F HA 0.501 5.027 4.527 -0.002 0.000 0.338 28 F C -0.937 174.850 175.800 -0.021 0.000 1.103 28 F CA -0.484 57.470 58.000 -0.077 0.000 1.157 28 F CB 1.153 40.137 39.000 -0.027 0.000 1.167 28 F HN 0.358 nan 8.300 nan 0.000 0.529 29 V N 5.687 125.065 119.914 -0.894 0.000 2.443 29 V HA 0.252 4.372 4.120 0.001 0.000 0.293 29 V C -1.159 174.326 176.094 -1.014 0.000 1.021 29 V CA -0.817 61.068 62.300 -0.692 0.000 0.848 29 V CB 1.513 33.135 31.823 -0.335 0.000 0.998 29 V HN 0.764 nan 8.190 nan 0.000 0.424 30 D N 3.027 122.989 120.400 -0.730 0.000 2.277 30 D HA 0.456 5.097 4.640 0.001 0.000 0.250 30 D C 0.131 176.336 176.300 -0.159 0.000 1.032 30 D CA -0.830 52.918 54.000 -0.419 0.000 0.947 30 D CB 0.747 41.448 40.800 -0.164 0.000 1.159 30 D HN 0.607 nan 8.370 nan 0.000 0.460 31 E N -1.053 119.114 120.200 -0.055 0.000 2.271 31 E HA -0.259 4.092 4.350 0.001 0.000 0.223 31 E C -1.431 175.200 176.600 0.052 0.000 1.223 31 E CA 0.074 56.475 56.400 0.001 0.000 0.704 31 E CB -1.095 28.601 29.700 -0.007 0.000 1.194 31 E HN 0.530 nan 8.360 nan 0.000 0.375 32 Y N 0.820 121.078 120.300 -0.070 0.000 2.308 32 Y HA 0.228 4.778 4.550 0.000 0.000 0.329 32 Y C 0.395 176.287 175.900 -0.015 0.000 1.111 32 Y CA -0.985 57.089 58.100 -0.043 0.000 1.179 32 Y CB 0.990 39.420 38.460 -0.050 0.000 1.201 32 Y HN 0.059 nan 8.280 nan 0.000 0.483 33 D N 8.430 128.503 120.400 -0.545 0.000 2.536 33 D HA -0.051 4.590 4.640 0.001 0.000 0.260 33 D C -1.545 174.631 176.300 -0.206 0.000 1.270 33 D CA -0.877 52.896 54.000 -0.378 0.000 0.934 33 D CB 1.125 41.673 40.800 -0.419 0.000 1.129 33 D HN 0.469 nan 8.370 nan 0.000 0.533 34 P HA -0.123 nan 4.420 nan 0.000 0.224 34 P C 0.872 178.194 177.300 0.036 0.000 1.142 34 P CA 0.948 64.074 63.100 0.044 0.000 0.778 34 P CB 0.256 31.978 31.700 0.036 0.000 0.764 35 T N -0.771 113.774 114.554 -0.016 0.000 3.031 35 T HA 0.098 4.448 4.350 0.001 0.000 0.254 35 T C 0.992 175.699 174.700 0.012 0.000 1.060 35 T CA -0.080 62.019 62.100 -0.001 0.000 1.135 35 T CB -0.117 68.737 68.868 -0.023 0.000 0.896 35 T HN -0.057 nan 8.240 nan 0.000 0.472 36 I N 3.045 123.602 120.570 -0.020 0.000 2.587 36 I HA 0.188 4.358 4.170 0.001 0.000 0.284 36 I C 0.446 176.656 176.117 0.155 0.000 1.134 36 I CA -0.218 61.097 61.300 0.027 0.000 1.410 36 I CB -0.412 37.535 38.000 -0.089 0.000 1.392 36 I HN 0.288 nan 8.210 nan 0.000 0.545 37 E N 5.098 125.363 120.200 0.107 0.000 2.185 37 E HA 0.454 4.805 4.350 0.001 0.000 0.261 37 E C -1.443 175.198 176.600 0.068 0.000 0.879 37 E CA -0.409 56.049 56.400 0.098 0.000 0.756 37 E CB 1.480 31.210 29.700 0.051 0.000 1.152 37 E HN 0.662 nan 8.360 nan 0.000 0.416 38 D N 1.405 121.858 120.400 0.089 0.000 2.643 38 D HA 0.362 5.002 4.640 0.001 0.000 0.283 38 D C -1.331 174.962 176.300 -0.012 0.000 1.242 38 D CA -0.366 53.632 54.000 -0.004 0.000 0.863 38 D CB 1.964 42.722 40.800 -0.069 0.000 1.382 38 D HN 0.268 nan 8.370 nan 0.000 0.444 39 S N 0.075 115.710 115.700 -0.108 0.000 2.654 39 S HA 0.700 5.170 4.470 0.001 0.000 0.283 39 S C -1.102 173.430 174.600 -0.113 0.000 1.180 39 S CA -0.451 57.736 58.200 -0.021 0.000 1.021 39 S CB 0.772 64.005 63.200 0.054 0.000 1.018 39 S HN 0.366 nan 8.310 nan 0.000 0.532 40 Y N -0.028 120.263 120.300 -0.015 0.000 2.534 40 Y HA 0.550 5.100 4.550 -0.000 0.000 0.345 40 Y C 0.199 176.090 175.900 -0.014 0.000 1.031 40 Y CA -0.871 57.215 58.100 -0.023 0.000 1.022 40 Y CB 1.791 40.212 38.460 -0.064 0.000 1.292 40 Y HN 0.482 nan 8.280 nan 0.000 0.459 41 R N 1.671 122.257 120.500 0.143 0.000 2.854 41 R HA 0.752 5.093 4.340 0.001 0.000 0.271 41 R C -1.431 174.904 176.300 0.058 0.000 0.994 41 R CA -1.319 54.830 56.100 0.082 0.000 0.945 41 R CB 2.769 33.102 30.300 0.055 0.000 1.194 41 R HN 0.592 nan 8.270 nan 0.000 0.476 42 K N 1.254 121.674 120.400 0.033 0.000 2.572 42 K HA 0.155 4.475 4.320 0.001 0.000 0.263 42 K C -1.646 174.966 176.600 0.019 0.000 0.932 42 K CA -0.537 55.762 56.287 0.020 0.000 0.838 42 K CB 2.242 34.740 32.500 -0.003 0.000 1.366 42 K HN 0.515 nan 8.250 nan 0.000 0.425 43 Q N 2.108 121.918 119.800 0.016 0.000 2.257 43 Q HA 0.499 4.840 4.340 0.001 0.000 0.255 43 Q C -0.693 175.312 176.000 0.008 0.000 0.920 43 Q CA -0.807 55.003 55.803 0.012 0.000 0.927 43 Q CB 1.918 30.660 28.738 0.008 0.000 1.229 43 Q HN 0.443 nan 8.270 nan 0.000 0.433 44 V N -1.001 118.908 119.914 -0.007 0.000 3.159 44 V HA 0.704 4.824 4.120 0.001 0.000 0.308 44 V C -0.913 175.138 176.094 -0.071 0.000 1.190 44 V CA -0.990 61.291 62.300 -0.031 0.000 1.037 44 V CB 2.041 33.831 31.823 -0.054 0.000 1.060 44 V HN 0.423 nan 8.190 nan 0.000 0.437 45 V N 2.779 122.639 119.914 -0.089 0.000 2.357 45 V HA 0.573 4.694 4.120 0.001 0.000 0.284 45 V C -0.407 175.570 176.094 -0.194 0.000 1.018 45 V CA -0.185 62.057 62.300 -0.097 0.000 0.841 45 V CB 1.225 33.023 31.823 -0.041 0.000 0.991 45 V HN 0.744 nan 8.190 nan 0.000 0.437 46 I N 4.330 124.761 120.570 -0.232 0.000 2.410 46 I HA 0.442 4.612 4.170 0.001 0.000 0.286 46 I C -0.385 175.648 176.117 -0.141 0.000 1.009 46 I CA -0.535 60.571 61.300 -0.323 0.000 1.111 46 I CB 1.651 39.328 38.000 -0.539 0.000 1.262 46 I HN 0.603 nan 8.210 nan 0.000 0.443 47 D N 5.311 125.666 120.400 -0.076 0.000 2.689 47 D HA -0.199 4.441 4.640 0.001 0.000 0.237 47 D C 1.172 177.458 176.300 -0.024 0.000 1.148 47 D CA 1.491 55.472 54.000 -0.033 0.000 0.656 47 D CB -1.179 39.605 40.800 -0.027 0.000 1.050 47 D HN 1.130 nan 8.370 nan 0.000 0.426 48 G N -0.295 108.490 108.800 -0.024 0.000 2.284 48 G HA2 -0.397 3.563 3.960 0.001 0.000 0.261 48 G HA3 -0.397 3.563 3.960 0.001 0.000 0.261 48 G C 0.158 175.050 174.900 -0.013 0.000 0.997 48 G CA 0.675 45.767 45.100 -0.014 0.000 0.621 48 G HN 0.639 nan 8.290 nan 0.000 0.534 49 E N 1.199 121.388 120.200 -0.018 0.000 2.227 49 E HA 0.484 4.834 4.350 0.001 0.000 0.282 49 E C -0.416 176.180 176.600 -0.006 0.000 1.015 49 E CA -0.184 56.217 56.400 0.002 0.000 0.823 49 E CB 0.557 30.277 29.700 0.034 0.000 1.081 49 E HN 0.089 nan 8.360 nan 0.000 0.396 50 T N 3.896 118.452 114.554 0.003 0.000 2.817 50 T HA 0.340 4.691 4.350 0.001 0.000 0.293 50 T C -0.333 174.377 174.700 0.018 0.000 0.964 50 T CA -0.407 61.692 62.100 -0.001 0.000 1.085 50 T CB -0.126 68.740 68.868 -0.003 0.000 0.921 50 T HN 0.609 nan 8.240 nan 0.000 0.502 51 C N 3.202 122.517 119.300 0.025 0.000 3.291 51 C HA 0.860 5.320 4.460 0.001 0.000 0.316 51 C C -1.077 173.938 174.990 0.041 0.000 1.391 51 C CA -1.403 57.648 59.018 0.055 0.000 1.394 51 C CB 0.355 28.216 27.740 0.203 0.000 1.744 51 C HN 0.763 nan 8.230 nan 0.000 0.461 52 L N 1.386 122.626 121.223 0.029 0.000 2.287 52 L HA 0.775 5.115 4.340 0.001 0.000 0.287 52 L C -1.069 175.843 176.870 0.070 0.000 1.022 52 L CA -0.414 54.443 54.840 0.028 0.000 0.814 52 L CB 1.015 43.071 42.059 -0.004 0.000 1.217 52 L HN 0.706 nan 8.230 nan 0.000 0.420 53 L N 4.646 125.916 121.223 0.077 0.000 2.289 53 L HA 0.466 4.806 4.340 0.001 0.000 0.285 53 L C -0.424 176.501 176.870 0.091 0.000 1.049 53 L CA 0.016 54.921 54.840 0.109 0.000 0.804 53 L CB 1.188 43.291 42.059 0.074 0.000 1.195 53 L HN 0.571 nan 8.230 nan 0.000 0.428 54 D N 4.588 125.060 120.400 0.119 0.000 2.460 54 D HA 0.354 4.994 4.640 0.001 0.000 0.232 54 D C -0.671 175.740 176.300 0.185 0.000 1.079 54 D CA -0.218 53.869 54.000 0.145 0.000 0.864 54 D CB 0.449 41.330 40.800 0.136 0.000 1.048 54 D HN 0.297 nan 8.370 nan 0.000 0.523 55 I N 3.304 123.965 120.570 0.151 0.000 2.354 55 I HA 0.261 4.431 4.170 0.001 0.000 0.292 55 I C -0.235 175.921 176.117 0.065 0.000 0.989 55 I CA -1.145 60.228 61.300 0.122 0.000 1.188 55 I CB 1.898 39.941 38.000 0.073 0.000 1.342 55 I HN 0.168 nan 8.210 nan 0.000 0.457 56 L N 6.144 127.321 121.223 -0.076 0.000 2.262 56 L HA 0.365 4.706 4.340 0.001 0.000 0.288 56 L C -0.449 176.369 176.870 -0.087 0.000 1.035 56 L CA -0.017 54.655 54.840 -0.279 0.000 0.820 56 L CB 0.900 42.524 42.059 -0.724 0.000 1.204 56 L HN 0.474 nan 8.230 nan 0.000 0.424 57 D N 3.289 123.689 120.400 -0.000 0.000 2.468 57 D HA 0.119 4.759 4.640 0.001 0.000 0.218 57 D C -0.296 176.025 176.300 0.035 0.000 1.155 57 D CA -0.041 53.976 54.000 0.028 0.000 0.924 57 D CB 0.465 41.296 40.800 0.051 0.000 1.029 57 D HN 0.503 nan 8.370 nan 0.000 0.515 58 T N 2.367 116.929 114.554 0.013 0.000 2.888 58 T HA 0.506 4.857 4.350 0.001 0.000 0.301 58 T C -0.419 174.316 174.700 0.058 0.000 1.001 58 T CA 0.014 62.130 62.100 0.027 0.000 1.147 58 T CB 0.346 69.229 68.868 0.025 0.000 0.931 58 T HN 0.488 nan 8.240 nan 0.000 0.541 59 A N 2.714 125.575 122.820 0.069 0.000 2.520 59 A HA 0.903 5.223 4.320 0.001 0.000 0.298 59 A C -0.110 177.515 177.584 0.068 0.000 1.051 59 A CA -0.146 51.940 52.037 0.082 0.000 0.690 59 A CB 1.737 20.799 19.000 0.104 0.000 1.281 59 A HN 1.284 nan 8.150 nan 0.000 0.402 60 G N 0.371 109.210 108.800 0.066 0.000 2.318 60 G HA2 0.431 4.392 3.960 0.001 0.000 0.302 60 G HA3 0.431 4.392 3.960 0.001 0.000 0.302 60 G C -1.387 173.540 174.900 0.045 0.000 1.633 60 G CA -0.784 44.347 45.100 0.051 0.000 0.965 60 G HN 0.805 nan 8.290 nan 0.000 0.698 61 Q N 0.797 120.612 119.800 0.025 0.000 2.307 61 Q HA 0.414 4.754 4.340 0.001 0.000 0.261 61 Q C -0.617 175.386 176.000 0.005 0.000 1.051 61 Q CA 0.303 56.109 55.803 0.005 0.000 0.911 61 Q CB 0.920 29.651 28.738 -0.010 0.000 1.227 61 Q HN 0.594 nan 8.270 nan 0.000 0.418 62 E N 4.006 124.208 120.200 0.003 0.000 2.551 62 E HA 0.063 4.413 4.350 0.001 0.000 0.321 62 E C -1.157 175.428 176.600 -0.024 0.000 0.975 62 E CA -0.331 56.076 56.400 0.011 0.000 0.784 62 E CB 0.781 30.516 29.700 0.058 0.000 1.493 62 E HN 0.480 nan 8.360 nan 0.000 0.385 63 E N 3.032 123.174 120.200 -0.097 0.000 2.481 63 E HA -0.080 4.270 4.350 0.001 0.000 0.240 63 E C -0.408 176.086 176.600 -0.177 0.000 1.193 63 E CA 0.320 56.575 56.400 -0.242 0.000 0.955 63 E CB -0.428 29.129 29.700 -0.239 0.000 1.006 63 E HN 0.354 nan 8.360 nan 0.000 0.483 64 Y N 0.937 121.187 120.300 -0.083 0.000 2.953 64 Y HA -0.354 4.196 4.550 0.000 0.000 0.216 64 Y C 0.944 176.658 175.900 -0.311 0.000 1.125 64 Y CA 0.714 58.609 58.100 -0.340 0.000 0.882 64 Y CB -1.850 36.320 38.460 -0.483 0.000 1.148 64 Y HN 0.238 nan 8.280 nan 0.000 0.479 65 S N -1.166 114.583 115.700 0.083 0.000 3.896 65 S HA 0.796 5.267 4.470 0.001 0.000 0.190 65 S C 0.377 175.078 174.600 0.168 0.000 1.171 65 S CA -0.185 58.067 58.200 0.085 0.000 1.368 65 S CB 0.505 63.722 63.200 0.029 0.000 1.688 65 S HN 0.441 nan 8.310 nan 0.000 0.791 66 A N 2.838 125.723 122.820 0.109 0.000 3.165 66 A HA 0.501 4.822 4.320 0.001 0.000 0.331 66 A C 0.113 177.766 177.584 0.114 0.000 1.034 66 A CA -0.676 51.427 52.037 0.110 0.000 0.906 66 A CB -0.468 18.573 19.000 0.069 0.000 1.054 66 A HN 0.499 nan 8.150 nan 0.000 0.484 67 M N 0.207 119.884 119.600 0.128 0.000 2.261 67 M HA 0.214 4.695 4.480 0.001 0.000 0.350 67 M C 0.472 176.837 176.300 0.110 0.000 1.343 67 M CA 0.661 56.025 55.300 0.107 0.000 1.003 67 M CB -1.177 31.488 32.600 0.108 0.000 1.848 67 M HN 0.674 nan 8.290 nan 0.000 0.456 68 R N 1.800 122.358 120.500 0.095 0.000 2.974 68 R HA -0.194 4.147 4.340 0.001 0.000 0.258 68 R C 0.711 177.115 176.300 0.172 0.000 0.892 68 R CA 0.715 56.886 56.100 0.119 0.000 0.664 68 R CB -0.835 29.520 30.300 0.092 0.000 1.478 68 R HN 1.005 nan 8.270 nan 0.000 0.498 69 D N 1.408 121.889 120.400 0.136 0.000 2.177 69 D HA -0.249 4.391 4.640 0.001 0.000 0.189 69 D C 0.646 177.031 176.300 0.142 0.000 1.002 69 D CA 1.729 55.805 54.000 0.126 0.000 0.845 69 D CB 0.203 41.055 40.800 0.086 0.000 0.960 69 D HN 0.644 nan 8.370 nan 0.000 0.447 70 Q N -1.071 118.807 119.800 0.129 0.000 2.576 70 Q HA -0.137 4.203 4.340 0.001 0.000 0.219 70 Q C 0.510 176.578 176.000 0.113 0.000 0.976 70 Q CA 0.562 56.424 55.803 0.098 0.000 0.977 70 Q CB -0.069 28.712 28.738 0.071 0.000 0.988 70 Q HN 0.610 nan 8.270 nan 0.000 0.555 71 Y N -1.677 118.663 120.300 0.068 0.000 2.550 71 Y HA 0.096 4.647 4.550 0.000 0.000 0.275 71 Y C 2.000 177.968 175.900 0.114 0.000 1.148 71 Y CA -0.101 58.041 58.100 0.069 0.000 1.200 71 Y CB 0.471 38.969 38.460 0.063 0.000 1.299 71 Y HN -0.007 nan 8.280 nan 0.000 0.509 72 M N 0.676 120.468 119.600 0.320 0.000 2.086 72 M HA -0.159 4.321 4.480 0.001 0.000 0.261 72 M C 1.817 178.307 176.300 0.317 0.000 1.067 72 M CA 1.801 57.318 55.300 0.362 0.000 1.116 72 M CB -1.062 31.689 32.600 0.251 0.000 1.348 72 M HN 0.288 nan 8.290 nan 0.000 0.407 73 R N 0.142 120.755 120.500 0.188 0.000 2.235 73 R HA -0.014 4.327 4.340 0.001 0.000 0.213 73 R C 1.761 178.139 176.300 0.130 0.000 1.059 73 R CA 1.698 57.883 56.100 0.142 0.000 0.997 73 R CB -1.061 29.289 30.300 0.084 0.000 0.884 73 R HN 0.482 nan 8.270 nan 0.000 0.462 74 T N -1.591 113.029 114.554 0.111 0.000 3.051 74 T HA 0.127 4.477 4.350 0.001 0.000 0.255 74 T C 1.274 175.996 174.700 0.037 0.000 1.085 74 T CA 0.117 62.238 62.100 0.036 0.000 1.109 74 T CB 0.028 68.856 68.868 -0.067 0.000 0.921 74 T HN 0.301 nan 8.240 nan 0.000 0.488 75 G N 1.149 110.003 108.800 0.090 0.000 2.414 75 G HA2 0.196 4.156 3.960 0.001 0.000 0.236 75 G HA3 0.196 4.156 3.960 0.001 0.000 0.236 75 G C 0.243 175.061 174.900 -0.137 0.000 1.293 75 G CA -0.400 44.627 45.100 -0.122 0.000 0.869 75 G HN 0.477 nan 8.290 nan 0.000 0.556 76 E N 0.627 120.736 120.200 -0.151 0.000 2.452 76 E HA 0.245 4.595 4.350 0.001 0.000 0.197 76 E C 1.098 177.636 176.600 -0.103 0.000 1.022 76 E CA 0.373 56.748 56.400 -0.043 0.000 0.890 76 E CB 0.712 30.446 29.700 0.057 0.000 0.918 76 E HN 0.592 nan 8.360 nan 0.000 0.496 77 G N 0.431 109.019 108.800 -0.354 0.000 2.732 77 G HA2 0.485 4.445 3.960 0.001 0.000 0.296 77 G HA3 0.485 4.445 3.960 0.001 0.000 0.296 77 G C -1.601 172.975 174.900 -0.539 0.000 1.448 77 G CA -0.782 44.171 45.100 -0.245 0.000 0.911 77 G HN -0.049 nan 8.290 nan 0.000 0.528 78 F N 0.071 120.017 119.950 -0.008 0.000 2.532 78 F HA 0.660 5.188 4.527 0.001 0.000 0.321 78 F C -0.170 175.601 175.800 -0.048 0.000 1.089 78 F CA -0.990 57.001 58.000 -0.015 0.000 0.926 78 F CB 2.549 41.537 39.000 -0.019 0.000 1.168 78 F HN 0.314 nan 8.300 nan 0.000 0.459 79 L N 3.197 124.453 121.223 0.054 0.000 2.276 79 L HA 0.479 4.820 4.340 0.001 0.000 0.286 79 L C -1.050 175.807 176.870 -0.022 0.000 1.024 79 L CA -0.187 54.618 54.840 -0.059 0.000 0.826 79 L CB 0.681 42.592 42.059 -0.247 0.000 1.211 79 L HN 0.703 nan 8.230 nan 0.000 0.422 80 C N 4.798 124.111 119.300 0.022 0.000 2.227 80 C HA 0.534 4.995 4.460 0.001 0.000 0.333 80 C C 0.316 175.348 174.990 0.070 0.000 1.145 80 C CA -0.925 58.113 59.018 0.034 0.000 1.643 80 C CB -0.093 27.711 27.740 0.107 0.000 2.185 80 C HN 0.573 nan 8.230 nan 0.000 0.497 81 V N 6.170 126.085 119.914 0.001 0.000 2.581 81 V HA 0.927 5.048 4.120 0.001 0.000 0.303 81 V C -0.625 175.546 176.094 0.128 0.000 1.041 81 V CA -0.412 61.895 62.300 0.011 0.000 0.907 81 V CB 1.446 33.209 31.823 -0.099 0.000 0.994 81 V HN 0.734 nan 8.190 nan 0.000 0.442 82 F N 4.299 124.315 119.950 0.110 0.000 2.640 82 F HA 0.991 5.519 4.527 0.002 0.000 0.324 82 F C -0.273 175.598 175.800 0.118 0.000 1.077 82 F CA -0.837 57.255 58.000 0.152 0.000 0.965 82 F CB 1.264 40.426 39.000 0.270 0.000 1.351 82 F HN 0.756 nan 8.300 nan 0.000 0.487 83 A N 1.865 124.827 122.820 0.238 0.000 2.305 83 A HA 0.590 4.910 4.320 0.001 0.000 0.322 83 A C 0.423 178.128 177.584 0.202 0.000 1.187 83 A CA -0.558 51.511 52.037 0.053 0.000 0.825 83 A CB 0.657 19.709 19.000 0.088 0.000 1.164 83 A HN 0.929 nan 8.150 nan 0.000 0.498 84 I N 1.363 121.953 120.570 0.034 0.000 2.953 84 I HA -0.178 3.993 4.170 0.001 0.000 0.271 84 I C 1.466 177.654 176.117 0.119 0.000 1.286 84 I CA 1.486 62.872 61.300 0.143 0.000 1.449 84 I CB -0.203 37.808 38.000 0.019 0.000 1.086 84 I HN 0.783 nan 8.210 nan 0.000 0.483 85 N N -0.901 117.862 118.700 0.106 0.000 2.197 85 N HA 0.056 4.796 4.740 0.001 0.000 0.228 85 N C -0.150 175.415 175.510 0.093 0.000 1.212 85 N CA -0.046 53.049 53.050 0.074 0.000 0.883 85 N CB -0.178 38.337 38.487 0.047 0.000 1.107 85 N HN 0.123 nan 8.380 nan 0.000 0.519 86 N N 0.496 119.283 118.700 0.146 0.000 2.609 86 N HA 0.179 4.919 4.740 0.001 0.000 0.268 86 N C 0.032 175.650 175.510 0.180 0.000 1.106 86 N CA -0.172 52.967 53.050 0.149 0.000 0.823 86 N CB 1.251 39.834 38.487 0.160 0.000 1.263 86 N HN -0.022 nan 8.380 nan 0.000 0.533 87 T N 1.242 115.871 114.554 0.124 0.000 2.833 87 T HA -0.175 4.175 4.350 0.001 0.000 0.269 87 T C 1.586 176.383 174.700 0.162 0.000 1.054 87 T CA 1.222 63.404 62.100 0.137 0.000 1.135 87 T CB 0.141 69.058 68.868 0.081 0.000 0.869 87 T HN 0.395 nan 8.240 nan 0.000 0.466 88 K N 2.309 122.780 120.400 0.118 0.000 2.097 88 K HA -0.082 4.239 4.320 0.001 0.000 0.206 88 K C 2.458 179.116 176.600 0.096 0.000 1.049 88 K CA 1.703 58.038 56.287 0.079 0.000 0.933 88 K CB -0.613 31.930 32.500 0.072 0.000 0.717 88 K HN 0.448 nan 8.250 nan 0.000 0.442 89 S N -0.513 115.298 115.700 0.184 0.000 2.402 89 S HA -0.128 4.342 4.470 0.001 0.000 0.229 89 S C 1.989 176.751 174.600 0.269 0.000 1.021 89 S CA 0.800 59.151 58.200 0.251 0.000 0.974 89 S CB -0.732 62.653 63.200 0.309 0.000 0.800 89 S HN 0.370 nan 8.310 nan 0.000 0.484 90 F N 2.804 122.763 119.950 0.014 0.000 2.163 90 F HA 0.120 4.647 4.527 0.001 0.000 0.297 90 F C 2.390 178.073 175.800 -0.196 0.000 1.094 90 F CA 1.394 59.210 58.000 -0.306 0.000 1.290 90 F CB -0.337 38.308 39.000 -0.593 0.000 1.017 90 F HN 0.102 nan 8.300 nan 0.000 0.483 91 E N 0.103 120.173 120.200 -0.217 0.000 2.208 91 E HA -0.163 4.187 4.350 0.001 0.000 0.193 91 E C 1.583 178.024 176.600 -0.265 0.000 0.988 91 E CA 1.048 57.247 56.400 -0.336 0.000 0.828 91 E CB -0.430 29.159 29.700 -0.184 0.000 0.763 91 E HN 0.503 nan 8.360 nan 0.000 0.478 92 D N 0.776 121.070 120.400 -0.177 0.000 2.378 92 D HA -0.094 4.546 4.640 0.001 0.000 0.222 92 D C 1.749 178.009 176.300 -0.067 0.000 0.980 92 D CA 0.171 54.029 54.000 -0.238 0.000 0.907 92 D CB 0.053 40.703 40.800 -0.250 0.000 0.899 92 D HN 0.143 nan 8.370 nan 0.000 0.527 93 I N 0.627 121.215 120.570 0.031 0.000 2.264 93 I HA -0.271 3.899 4.170 0.001 0.000 0.248 93 I C 2.280 178.455 176.117 0.097 0.000 1.111 93 I CA 1.247 62.645 61.300 0.163 0.000 1.382 93 I CB -1.148 36.884 38.000 0.054 0.000 1.060 93 I HN 0.157 nan 8.210 nan 0.000 0.418 94 H N 0.952 119.972 119.070 -0.083 0.000 2.352 94 H HA -0.209 4.347 4.556 0.000 0.000 0.299 94 H C 2.199 177.447 175.328 -0.133 0.000 1.097 94 H CA 1.937 57.933 56.048 -0.087 0.000 1.311 94 H CB 0.182 29.890 29.762 -0.089 0.000 1.377 94 H HN 0.192 nan 8.280 nan 0.000 0.504 95 Q N -0.554 119.156 119.800 -0.150 0.000 2.079 95 Q HA -0.112 4.228 4.340 0.001 0.000 0.200 95 Q C 1.925 177.766 176.000 -0.264 0.000 0.974 95 Q CA 1.667 57.313 55.803 -0.261 0.000 0.840 95 Q CB -0.437 28.110 28.738 -0.318 0.000 0.898 95 Q HN 0.602 nan 8.270 nan 0.000 0.430 96 Y N -0.024 120.217 120.300 -0.097 0.000 2.181 96 Y HA -0.163 4.388 4.550 0.001 0.000 0.288 96 Y C 2.382 178.163 175.900 -0.197 0.000 1.146 96 Y CA 1.427 59.471 58.100 -0.093 0.000 1.164 96 Y CB -0.299 38.138 38.460 -0.039 0.000 0.982 96 Y HN 0.066 nan 8.280 nan 0.000 0.515 97 R N 0.530 120.978 120.500 -0.086 0.000 2.096 97 R HA -0.155 4.185 4.340 0.001 0.000 0.235 97 R C 1.830 177.942 176.300 -0.313 0.000 1.127 97 R CA 1.651 57.590 56.100 -0.267 0.000 0.968 97 R CB -0.007 30.019 30.300 -0.458 0.000 0.861 97 R HN 0.204 nan 8.270 nan 0.000 0.440 98 E N 0.250 120.240 120.200 -0.350 0.000 2.107 98 E HA -0.202 4.148 4.350 0.001 0.000 0.191 98 E C 1.861 178.342 176.600 -0.198 0.000 0.982 98 E CA 0.982 57.195 56.400 -0.312 0.000 0.809 98 E CB -0.177 29.303 29.700 -0.367 0.000 0.756 98 E HN 0.382 nan 8.360 nan 0.000 0.459 99 Q N 0.972 120.677 119.800 -0.159 0.000 2.046 99 Q HA -0.064 4.276 4.340 0.001 0.000 0.200 99 Q C 2.164 178.077 176.000 -0.145 0.000 0.975 99 Q CA 1.145 56.884 55.803 -0.107 0.000 0.836 99 Q CB -0.307 28.404 28.738 -0.045 0.000 0.896 99 Q HN 0.251 nan 8.270 nan 0.000 0.428 100 I N 0.216 120.650 120.570 -0.227 0.000 2.163 100 I HA -0.338 3.832 4.170 0.001 0.000 0.243 100 I C 2.129 178.058 176.117 -0.313 0.000 1.085 100 I CA 1.588 62.636 61.300 -0.420 0.000 1.347 100 I CB -0.200 37.391 38.000 -0.682 0.000 1.044 100 I HN 0.178 nan 8.210 nan 0.000 0.408 101 K N 0.109 120.363 120.400 -0.244 0.000 2.097 101 K HA -0.194 4.126 4.320 0.001 0.000 0.205 101 K C 2.200 178.732 176.600 -0.114 0.000 1.050 101 K CA 1.187 57.373 56.287 -0.168 0.000 0.938 101 K CB -0.215 32.187 32.500 -0.164 0.000 0.718 101 K HN 0.218 nan 8.250 nan 0.000 0.442 102 R N 1.238 121.670 120.500 -0.113 0.000 2.082 102 R HA -0.155 4.186 4.340 0.001 0.000 0.234 102 R C 2.262 178.532 176.300 -0.050 0.000 1.136 102 R CA 2.039 58.096 56.100 -0.072 0.000 0.935 102 R CB -0.495 29.764 30.300 -0.069 0.000 0.842 102 R HN 0.195 nan 8.270 nan 0.000 0.430 103 V N -0.651 119.231 119.914 -0.053 0.000 2.407 103 V HA -0.085 4.035 4.120 0.001 0.000 0.248 103 V C 1.929 178.020 176.094 -0.005 0.000 1.055 103 V CA 2.000 64.288 62.300 -0.019 0.000 1.049 103 V CB -0.534 31.287 31.823 -0.003 0.000 0.662 103 V HN 0.189 nan 8.190 nan 0.000 0.455 104 K N -0.139 120.246 120.400 -0.025 0.000 2.487 104 K HA 0.080 4.400 4.320 0.001 0.000 0.192 104 K C 0.758 177.364 176.600 0.010 0.000 1.027 104 K CA 0.600 56.891 56.287 0.007 0.000 1.054 104 K CB -0.613 31.875 32.500 -0.019 0.000 0.824 104 K HN 0.596 nan 8.250 nan 0.000 0.510 105 D N 0.616 121.012 120.400 -0.007 0.000 2.708 105 D HA -0.164 4.477 4.640 0.001 0.000 0.236 105 D C -1.308 174.996 176.300 0.006 0.000 1.146 105 D CA 1.464 55.464 54.000 -0.000 0.000 0.662 105 D CB -1.233 39.575 40.800 0.013 0.000 1.059 105 D HN 0.409 nan 8.370 nan 0.000 0.428 106 S N -1.475 114.220 115.700 -0.007 0.000 2.597 106 S HA 0.232 4.702 4.470 0.001 0.000 0.274 106 S C -0.502 174.089 174.600 -0.016 0.000 1.132 106 S CA -1.004 57.201 58.200 0.007 0.000 0.835 106 S CB 2.117 65.346 63.200 0.048 0.000 1.092 106 S HN -0.111 nan 8.310 nan 0.000 0.457 107 D N 0.929 121.326 120.400 -0.006 0.000 2.587 107 D HA 0.147 4.788 4.640 0.001 0.000 0.233 107 D C -0.539 175.765 176.300 0.008 0.000 1.213 107 D CA 0.187 54.172 54.000 -0.025 0.000 0.827 107 D CB -0.016 40.771 40.800 -0.023 0.000 1.006 107 D HN 0.693 nan 8.370 nan 0.000 0.490 108 D N 0.283 120.705 120.400 0.038 0.000 2.849 108 D HA 0.044 4.684 4.640 0.001 0.000 0.314 108 D C -0.948 175.384 176.300 0.054 0.000 1.210 108 D CA -0.527 53.529 54.000 0.093 0.000 0.756 108 D CB 0.485 41.375 40.800 0.151 0.000 1.222 108 D HN -0.065 nan 8.370 nan 0.000 0.521 109 V N 0.598 120.482 119.914 -0.049 0.000 2.604 109 V HA 0.636 4.756 4.120 0.001 0.000 0.305 109 V C -2.794 173.244 176.094 -0.093 0.000 1.043 109 V CA -1.885 60.337 62.300 -0.129 0.000 0.888 109 V CB 1.919 33.729 31.823 -0.022 0.000 0.995 109 V HN 0.040 nan 8.190 nan 0.000 0.429 110 P HA 0.376 nan 4.420 nan 0.000 0.267 110 P C -0.585 176.767 177.300 0.086 0.000 1.205 110 P CA 0.165 63.243 63.100 -0.037 0.000 0.765 110 P CB 0.352 32.012 31.700 -0.066 0.000 0.828 111 M N 0.624 120.268 119.600 0.073 0.000 2.578 111 M HA 0.696 5.177 4.480 0.001 0.000 0.276 111 M C -1.753 174.596 176.300 0.082 0.000 1.245 111 M CA -1.111 54.251 55.300 0.103 0.000 0.871 111 M CB 2.048 34.715 32.600 0.112 0.000 1.722 111 M HN -0.136 nan 8.290 nan 0.000 0.473 112 V N 2.098 122.055 119.914 0.071 0.000 2.789 112 V HA 0.584 4.704 4.120 0.001 0.000 0.311 112 V C -1.228 174.928 176.094 0.102 0.000 1.073 112 V CA -0.750 61.589 62.300 0.066 0.000 0.921 112 V CB 2.257 34.075 31.823 -0.008 0.000 1.009 112 V HN 0.806 nan 8.190 nan 0.000 0.426 113 L N 5.692 127.035 121.223 0.200 0.000 2.275 113 L HA 0.726 5.066 4.340 0.001 0.000 0.288 113 L C -0.607 176.432 176.870 0.282 0.000 1.046 113 L CA 0.239 55.274 54.840 0.325 0.000 0.805 113 L CB 1.507 43.855 42.059 0.483 0.000 1.193 113 L HN 0.449 nan 8.230 nan 0.000 0.426 114 V N 4.493 124.505 119.914 0.164 0.000 2.444 114 V HA 0.606 4.726 4.120 0.001 0.000 0.294 114 V C 0.497 176.420 176.094 -0.285 0.000 1.022 114 V CA -0.470 61.775 62.300 -0.092 0.000 0.850 114 V CB 1.485 33.190 31.823 -0.197 0.000 0.992 114 V HN 0.902 nan 8.190 nan 0.000 0.426 115 G N 2.954 111.517 108.800 -0.396 0.000 2.571 115 G HA2 0.398 4.359 3.960 0.001 0.000 0.327 115 G HA3 0.398 4.359 3.960 0.001 0.000 0.327 115 G C -0.370 174.216 174.900 -0.524 0.000 1.008 115 G CA -0.300 44.297 45.100 -0.838 0.000 1.136 115 G HN 0.660 nan 8.290 nan 0.000 0.444 116 N N 1.229 119.629 118.700 -0.499 0.000 2.476 116 N HA 0.351 5.091 4.740 0.001 0.000 0.276 116 N C 0.735 176.130 175.510 -0.190 0.000 1.204 116 N CA -0.609 52.277 53.050 -0.273 0.000 0.974 116 N CB 0.589 38.957 38.487 -0.198 0.000 1.204 116 N HN 0.459 nan 8.380 nan 0.000 0.543 117 K N -0.534 119.783 120.400 -0.138 0.000 3.339 117 K HA -0.188 4.132 4.320 0.001 0.000 0.299 117 K C 0.829 177.370 176.600 -0.099 0.000 1.270 117 K CA 0.782 57.007 56.287 -0.104 0.000 0.875 117 K CB -2.752 29.714 32.500 -0.056 0.000 1.298 117 K HN 0.713 nan 8.250 nan 0.000 0.485 118 C N 0.078 119.308 119.300 -0.116 0.000 2.434 118 C HA -0.082 4.378 4.460 0.001 0.000 0.298 118 C C 1.896 176.838 174.990 -0.080 0.000 1.495 118 C CA 0.759 59.723 59.018 -0.091 0.000 1.756 118 C CB -0.735 26.944 27.740 -0.102 0.000 1.647 118 C HN 0.529 nan 8.230 nan 0.000 0.579 119 D N 0.844 121.188 120.400 -0.094 0.000 2.323 119 D HA 0.017 4.657 4.640 0.001 0.000 0.209 119 D C 0.645 176.906 176.300 -0.065 0.000 0.973 119 D CA 0.184 54.131 54.000 -0.089 0.000 0.874 119 D CB -0.263 40.464 40.800 -0.121 0.000 0.930 119 D HN 0.532 nan 8.370 nan 0.000 0.521 120 L N 1.225 122.414 121.223 -0.055 0.000 2.367 120 L HA 0.357 4.697 4.340 0.001 0.000 0.275 120 L C 0.385 177.239 176.870 -0.026 0.000 1.129 120 L CA -0.643 54.176 54.840 -0.034 0.000 0.839 120 L CB 1.282 43.329 42.059 -0.021 0.000 1.133 120 L HN -0.051 nan 8.230 nan 0.000 0.453 121 A N 3.376 126.184 122.820 -0.021 0.000 2.341 121 A HA 0.783 5.103 4.320 0.001 0.000 0.326 121 A C 0.230 177.808 177.584 -0.010 0.000 1.402 121 A CA 0.524 52.552 52.037 -0.016 0.000 0.957 121 A CB 0.463 19.453 19.000 -0.017 0.000 1.151 121 A HN 0.960 nan 8.150 nan 0.000 0.533 122 A N 2.426 125.241 122.820 -0.008 0.000 2.697 122 A HA 0.791 5.111 4.320 0.001 0.000 0.111 122 A C -0.163 177.419 177.584 -0.003 0.000 1.504 122 A CA 0.053 52.089 52.037 -0.003 0.000 2.637 122 A CB 0.239 19.241 19.000 0.002 0.000 2.822 122 A HN 1.244 nan 8.150 nan 0.000 1.206 123 R N -1.725 118.777 120.500 0.003 0.000 3.087 123 R HA -0.069 4.271 4.340 0.001 0.000 0.406 123 R C -0.076 176.223 176.300 -0.002 0.000 1.211 123 R CA 0.797 56.899 56.100 0.004 0.000 1.098 123 R CB -1.559 28.737 30.300 -0.006 0.000 2.759 123 R HN 1.506 nan 8.270 nan 0.000 0.626 124 T N -3.101 111.451 114.554 -0.003 0.000 3.016 124 T HA 0.319 4.669 4.350 0.001 0.000 0.271 124 T C 0.142 174.802 174.700 -0.067 0.000 0.968 124 T CA -0.007 62.084 62.100 -0.016 0.000 0.891 124 T CB 0.713 69.587 68.868 0.010 0.000 1.149 124 T HN 0.189 nan 8.240 nan 0.000 0.524 125 V N 2.225 122.081 119.914 -0.098 0.000 2.443 125 V HA 0.509 4.629 4.120 0.001 0.000 0.293 125 V C -0.559 175.431 176.094 -0.173 0.000 1.021 125 V CA -0.994 61.148 62.300 -0.264 0.000 0.848 125 V CB 1.731 33.250 31.823 -0.506 0.000 0.998 125 V HN 0.271 nan 8.190 nan 0.000 0.424 126 E N 2.087 122.181 120.200 -0.177 0.000 2.301 126 E HA 0.201 4.551 4.350 0.001 0.000 0.275 126 E C 1.362 177.900 176.600 -0.103 0.000 1.030 126 E CA 0.315 56.656 56.400 -0.098 0.000 0.852 126 E CB 1.923 31.580 29.700 -0.073 0.000 1.060 126 E HN 0.694 nan 8.360 nan 0.000 0.401 127 S N 4.195 119.888 115.700 -0.012 0.000 2.380 127 S HA -0.261 4.209 4.470 0.001 0.000 0.229 127 S C 1.726 176.317 174.600 -0.014 0.000 1.043 127 S CA 1.910 60.150 58.200 0.067 0.000 1.038 127 S CB 0.055 63.325 63.200 0.116 0.000 0.872 127 S HN 0.523 nan 8.310 nan 0.000 0.456 128 R N 1.114 121.594 120.500 -0.035 0.000 2.120 128 R HA -0.064 4.276 4.340 0.001 0.000 0.234 128 R C 2.719 178.957 176.300 -0.103 0.000 1.123 128 R CA 1.773 57.843 56.100 -0.050 0.000 0.975 128 R CB -0.311 29.968 30.300 -0.035 0.000 0.866 128 R HN 0.849 nan 8.270 nan 0.000 0.446 129 Q N -0.962 118.753 119.800 -0.142 0.000 2.172 129 Q HA -0.001 4.339 4.340 0.001 0.000 0.200 129 Q C 1.907 177.823 176.000 -0.139 0.000 0.964 129 Q CA 1.330 57.056 55.803 -0.127 0.000 0.855 129 Q CB -0.144 28.528 28.738 -0.110 0.000 0.918 129 Q HN 0.257 nan 8.270 nan 0.000 0.444 130 A N 1.846 124.478 122.820 -0.312 0.000 1.873 130 A HA -0.221 4.099 4.320 0.001 0.000 0.215 130 A C 2.119 179.388 177.584 -0.525 0.000 1.186 130 A CA 1.554 53.316 52.037 -0.459 0.000 0.616 130 A CB -0.537 17.910 19.000 -0.922 0.000 0.823 130 A HN 0.533 nan 8.150 nan 0.000 0.442 131 Q N -0.178 119.353 119.800 -0.449 0.000 2.170 131 Q HA -0.160 4.181 4.340 0.001 0.000 0.203 131 Q C 1.211 177.141 176.000 -0.116 0.000 0.976 131 Q CA 1.354 57.052 55.803 -0.174 0.000 0.858 131 Q CB -0.222 28.527 28.738 0.018 0.000 0.907 131 Q HN 0.601 nan 8.270 nan 0.000 0.433 132 D N 0.617 120.941 120.400 -0.127 0.000 2.162 132 D HA -0.090 4.550 4.640 0.001 0.000 0.203 132 D C 1.898 178.094 176.300 -0.173 0.000 0.967 132 D CA 0.544 54.478 54.000 -0.109 0.000 0.840 132 D CB 0.018 40.765 40.800 -0.088 0.000 0.972 132 D HN 0.119 nan 8.370 nan 0.000 0.482 133 L N 1.427 122.517 121.223 -0.221 0.000 2.012 133 L HA -0.137 4.203 4.340 0.001 0.000 0.210 133 L C 2.247 178.789 176.870 -0.547 0.000 1.073 133 L CA 1.819 56.410 54.840 -0.415 0.000 0.748 133 L CB -0.657 41.179 42.059 -0.372 0.000 0.891 133 L HN -0.057 nan 8.230 nan 0.000 0.431 134 A N -0.775 121.884 122.820 -0.268 0.000 1.902 134 A HA -0.238 4.083 4.320 0.001 0.000 0.217 134 A C 2.491 180.063 177.584 -0.021 0.000 1.181 134 A CA 1.801 53.798 52.037 -0.066 0.000 0.623 134 A CB -0.611 18.444 19.000 0.092 0.000 0.818 134 A HN 0.472 nan 8.150 nan 0.000 0.443 135 R N 0.027 120.496 120.500 -0.051 0.000 2.081 135 R HA -0.139 4.201 4.340 0.001 0.000 0.235 135 R C 2.648 178.940 176.300 -0.014 0.000 1.131 135 R CA 1.819 57.913 56.100 -0.009 0.000 0.960 135 R CB -0.316 29.974 30.300 -0.017 0.000 0.856 135 R HN 0.741 nan 8.270 nan 0.000 0.436 136 S N -0.508 115.134 115.700 -0.096 0.000 2.423 136 S HA -0.128 4.342 4.470 0.001 0.000 0.231 136 S C 1.600 176.243 174.600 0.070 0.000 1.014 136 S CA 0.793 58.961 58.200 -0.053 0.000 0.965 136 S CB -0.303 62.827 63.200 -0.117 0.000 0.785 136 S HN 0.297 nan 8.310 nan 0.000 0.495 137 Y N 1.997 122.311 120.300 0.023 0.000 2.519 137 Y HA 0.352 4.902 4.550 0.000 0.000 0.287 137 Y C 2.128 178.048 175.900 0.034 0.000 1.128 137 Y CA -0.654 57.462 58.100 0.027 0.000 1.282 137 Y CB -0.916 37.562 38.460 0.030 0.000 1.027 137 Y HN 0.455 nan 8.280 nan 0.000 0.551 138 G N 0.989 109.904 108.800 0.191 0.000 2.149 138 G HA2 -0.251 3.709 3.960 0.001 0.000 0.235 138 G HA3 -0.251 3.709 3.960 0.001 0.000 0.235 138 G C 0.098 175.080 174.900 0.136 0.000 1.018 138 G CA 0.349 45.528 45.100 0.131 0.000 0.728 138 G HN 0.464 nan 8.290 nan 0.000 0.508 139 I N -3.280 117.393 120.570 0.171 0.000 3.108 139 I HA 0.895 5.065 4.170 0.001 0.000 0.312 139 I C -2.579 173.632 176.117 0.157 0.000 1.095 139 I CA -3.383 58.012 61.300 0.158 0.000 1.000 139 I CB 1.894 40.006 38.000 0.187 0.000 1.229 139 I HN -0.124 nan 8.210 nan 0.000 0.454 140 P HA 0.233 nan 4.420 nan 0.000 0.276 140 P C -1.794 175.630 177.300 0.208 0.000 1.244 140 P CA 0.017 63.198 63.100 0.135 0.000 0.801 140 P CB 0.327 32.071 31.700 0.074 0.000 1.006 141 Y N 2.811 123.145 120.300 0.057 0.000 2.338 141 Y HA 0.652 5.203 4.550 0.002 0.000 0.333 141 Y C -1.076 174.839 175.900 0.026 0.000 0.968 141 Y CA -1.382 56.759 58.100 0.068 0.000 1.123 141 Y CB 0.844 39.361 38.460 0.095 0.000 1.165 141 Y HN 0.324 nan 8.280 nan 0.000 0.452 142 I N 4.302 124.544 120.570 -0.546 0.000 2.608 142 I HA 0.573 4.743 4.170 0.001 0.000 0.295 142 I C -1.451 174.241 176.117 -0.709 0.000 1.049 142 I CA -0.566 60.399 61.300 -0.558 0.000 1.063 142 I CB 2.117 39.955 38.000 -0.271 0.000 1.248 142 I HN 0.654 nan 8.210 nan 0.000 0.424 143 E N 5.109 124.963 120.200 -0.576 0.000 2.191 143 E HA 0.480 4.831 4.350 0.001 0.000 0.278 143 E C -0.747 175.686 176.600 -0.277 0.000 0.972 143 E CA -0.605 55.545 56.400 -0.417 0.000 0.804 143 E CB 1.903 31.433 29.700 -0.284 0.000 1.110 143 E HN 0.789 nan 8.360 nan 0.000 0.394 144 T N -1.090 113.316 114.554 -0.247 0.000 2.864 144 T HA 0.570 4.920 4.350 0.001 0.000 0.289 144 T C -0.485 174.111 174.700 -0.173 0.000 1.082 144 T CA -0.954 61.029 62.100 -0.195 0.000 1.009 144 T CB 1.828 70.579 68.868 -0.195 0.000 1.234 144 T HN 0.236 nan 8.240 nan 0.000 0.526 145 S N -0.716 114.890 115.700 -0.156 0.000 2.776 145 S HA 0.597 5.067 4.470 0.001 0.000 0.284 145 S C 0.970 175.462 174.600 -0.180 0.000 1.160 145 S CA -0.153 57.946 58.200 -0.170 0.000 1.051 145 S CB 0.788 63.883 63.200 -0.174 0.000 1.037 145 S HN 1.175 nan 8.310 nan 0.000 0.485 146 A N 5.282 127.999 122.820 -0.172 0.000 1.969 146 A HA 0.033 4.354 4.320 0.001 0.000 0.218 146 A C 2.189 179.549 177.584 -0.374 0.000 1.169 146 A CA 0.936 52.898 52.037 -0.125 0.000 0.635 146 A CB -0.401 18.643 19.000 0.073 0.000 0.810 146 A HN 0.716 nan 8.150 nan 0.000 0.445 147 K N -0.180 119.769 120.400 -0.753 0.000 2.009 147 K HA -0.147 4.174 4.320 0.001 0.000 0.210 147 K C 1.947 178.231 176.600 -0.528 0.000 1.049 147 K CA 2.099 57.680 56.287 -1.178 0.000 0.929 147 K CB -0.433 31.569 32.500 -0.830 0.000 0.714 147 K HN 0.651 nan 8.250 nan 0.000 0.440 148 T N -3.292 111.074 114.554 -0.313 0.000 3.069 148 T HA 0.221 4.571 4.350 0.001 0.000 0.252 148 T C 0.920 175.543 174.700 -0.127 0.000 1.053 148 T CA 0.090 62.081 62.100 -0.181 0.000 0.964 148 T CB 0.412 69.193 68.868 -0.146 0.000 1.005 148 T HN 0.343 nan 8.240 nan 0.000 0.532 149 R N -0.225 120.194 120.500 -0.135 0.000 3.785 149 R HA -0.129 4.211 4.340 0.001 0.000 0.476 149 R C -0.659 175.581 176.300 -0.099 0.000 0.905 149 R CA 0.854 56.896 56.100 -0.097 0.000 1.412 149 R CB -1.360 28.899 30.300 -0.068 0.000 2.077 149 R HN 0.443 nan 8.270 nan 0.000 0.504 150 Q N 0.245 119.980 119.800 -0.108 0.000 2.274 150 Q HA 0.210 4.550 4.340 0.001 0.000 0.280 150 Q C 1.373 177.301 176.000 -0.119 0.000 1.047 150 Q CA 1.474 57.214 55.803 -0.105 0.000 0.907 150 Q CB 0.907 29.586 28.738 -0.098 0.000 1.171 150 Q HN 0.510 nan 8.270 nan 0.000 0.381 151 G N 1.511 110.239 108.800 -0.120 0.000 2.234 151 G HA2 -0.392 3.569 3.960 0.001 0.000 0.260 151 G HA3 -0.392 3.569 3.960 0.001 0.000 0.260 151 G C 0.806 175.624 174.900 -0.137 0.000 0.987 151 G CA 0.822 45.839 45.100 -0.138 0.000 0.625 151 G HN 0.690 nan 8.290 nan 0.000 0.532 152 V N -1.010 118.840 119.914 -0.106 0.000 2.343 152 V HA -0.056 4.064 4.120 0.001 0.000 0.247 152 V C 2.149 178.228 176.094 -0.025 0.000 1.051 152 V CA 3.005 65.283 62.300 -0.037 0.000 1.036 152 V CB -0.483 31.352 31.823 0.020 0.000 0.654 152 V HN 0.572 nan 8.190 nan 0.000 0.451 153 E N 0.207 120.291 120.200 -0.193 0.000 2.072 153 E HA -0.187 4.164 4.350 0.001 0.000 0.191 153 E C 2.049 178.325 176.600 -0.541 0.000 0.985 153 E CA 1.533 57.626 56.400 -0.511 0.000 0.801 153 E CB -0.256 29.075 29.700 -0.616 0.000 0.750 153 E HN 0.701 nan 8.360 nan 0.000 0.452 154 D N 0.842 121.072 120.400 -0.284 0.000 2.123 154 D HA -0.172 4.469 4.640 0.001 0.000 0.196 154 D C 1.903 178.137 176.300 -0.110 0.000 0.992 154 D CA 1.287 55.190 54.000 -0.162 0.000 0.833 154 D CB -0.343 40.387 40.800 -0.116 0.000 0.954 154 D HN 0.154 nan 8.370 nan 0.000 0.455 155 A N 0.762 123.496 122.820 -0.143 0.000 1.851 155 A HA -0.193 4.128 4.320 0.001 0.000 0.216 155 A C 2.173 179.667 177.584 -0.150 0.000 1.195 155 A CA 1.351 53.274 52.037 -0.190 0.000 0.622 155 A CB -1.219 17.593 19.000 -0.314 0.000 0.831 155 A HN 0.158 nan 8.150 nan 0.000 0.444 156 F N -1.488 118.414 119.950 -0.080 0.000 2.134 156 F HA -0.175 4.352 4.527 0.001 0.000 0.299 156 F C 2.307 178.197 175.800 0.150 0.000 1.097 156 F CA 1.388 59.401 58.000 0.021 0.000 1.264 156 F CB -0.628 38.400 39.000 0.047 0.000 1.001 156 F HN 0.273 nan 8.300 nan 0.000 0.479 157 Y N -0.148 120.218 120.300 0.110 0.000 2.352 157 Y HA -0.125 4.425 4.550 -0.000 0.000 0.292 157 Y C 2.605 178.490 175.900 -0.025 0.000 1.136 157 Y CA 0.813 58.926 58.100 0.021 0.000 1.227 157 Y CB -1.989 36.476 38.460 0.009 0.000 0.991 157 Y HN 0.036 nan 8.280 nan 0.000 0.545 158 T N 0.624 115.254 114.554 0.127 0.000 2.821 158 T HA -0.130 4.220 4.350 0.001 0.000 0.267 158 T C 2.087 176.799 174.700 0.020 0.000 1.046 158 T CA 0.990 63.118 62.100 0.047 0.000 1.139 158 T CB -0.532 68.341 68.868 0.008 0.000 0.871 158 T HN 0.170 nan 8.240 nan 0.000 0.454 159 L N 1.404 122.637 121.223 0.016 0.000 2.046 159 L HA -0.022 4.318 4.340 0.001 0.000 0.208 159 L C 2.398 179.237 176.870 -0.052 0.000 1.077 159 L CA 1.466 56.299 54.840 -0.011 0.000 0.747 159 L CB -0.746 41.300 42.059 -0.023 0.000 0.896 159 L HN 0.062 nan 8.230 nan 0.000 0.432 160 V N 0.006 119.873 119.914 -0.078 0.000 2.332 160 V HA -0.316 3.804 4.120 0.001 0.000 0.248 160 V C 2.705 178.629 176.094 -0.282 0.000 1.055 160 V CA 2.170 64.282 62.300 -0.314 0.000 1.038 160 V CB -0.714 30.869 31.823 -0.400 0.000 0.651 160 V HN 0.473 nan 8.190 nan 0.000 0.450 161 R N -0.285 120.136 120.500 -0.131 0.000 2.105 161 R HA -0.149 4.191 4.340 0.001 0.000 0.239 161 R C 2.315 178.594 176.300 -0.034 0.000 1.135 161 R CA 1.348 57.403 56.100 -0.075 0.000 0.967 161 R CB -0.319 29.969 30.300 -0.021 0.000 0.861 161 R HN 0.531 nan 8.270 nan 0.000 0.442 162 E N 0.790 120.978 120.200 -0.019 0.000 2.077 162 E HA -0.159 4.191 4.350 0.001 0.000 0.193 162 E C 2.085 178.710 176.600 0.041 0.000 0.989 162 E CA 1.079 57.492 56.400 0.021 0.000 0.800 162 E CB -0.125 29.586 29.700 0.018 0.000 0.746 162 E HN 0.384 nan 8.360 nan 0.000 0.452 163 I N 0.506 121.070 120.570 -0.011 0.000 2.226 163 I HA -0.254 3.916 4.170 0.001 0.000 0.245 163 I C 2.700 178.889 176.117 0.120 0.000 1.100 163 I CA 0.903 62.233 61.300 0.049 0.000 1.374 163 I CB -0.162 37.843 38.000 0.008 0.000 1.057 163 I HN -0.022 nan 8.210 nan 0.000 0.413 164 R N 0.420 120.935 120.500 0.025 0.000 2.083 164 R HA -0.194 4.146 4.340 0.001 0.000 0.237 164 R C 2.457 178.811 176.300 0.091 0.000 1.137 164 R CA 1.485 57.629 56.100 0.074 0.000 0.951 164 R CB -0.118 30.179 30.300 -0.004 0.000 0.851 164 R HN 0.310 nan 8.270 nan 0.000 0.434 165 Q N -0.955 118.891 119.800 0.076 0.000 2.084 165 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 165 Q C 2.061 178.123 176.000 0.103 0.000 0.978 165 Q CA 1.891 57.740 55.803 0.076 0.000 0.844 165 Q CB -0.496 28.284 28.738 0.069 0.000 0.898 165 Q HN 0.579 nan 8.270 nan 0.000 0.426 166 H N 1.117 120.212 119.070 0.042 0.000 2.387 166 H HA -0.045 4.511 4.556 0.001 0.000 0.299 166 H C 1.795 177.154 175.328 0.053 0.000 1.090 166 H CA 1.742 57.819 56.048 0.049 0.000 1.332 166 H CB 0.331 30.128 29.762 0.058 0.000 1.386 166 H HN 0.088 nan 8.280 nan 0.000 0.516 167 K N 0.011 120.498 120.400 0.146 0.000 2.103 167 K HA -0.051 4.269 4.320 0.001 0.000 0.204 167 K C 2.179 178.789 176.600 0.015 0.000 1.052 167 K CA 1.072 57.405 56.287 0.077 0.000 0.945 167 K CB 0.029 32.612 32.500 0.138 0.000 0.722 167 K HN 0.325 nan 8.250 nan 0.000 0.443 168 L N 0.884 122.127 121.223 0.032 0.000 2.362 168 L HA -0.111 4.230 4.340 0.001 0.000 0.219 168 L C 2.210 179.072 176.870 -0.014 0.000 1.134 168 L CA 0.862 55.711 54.840 0.014 0.000 0.807 168 L CB -0.239 41.836 42.059 0.026 0.000 0.927 168 L HN 0.145 nan 8.230 nan 0.000 0.447 169 R N -0.150 120.323 120.500 -0.046 0.000 2.189 169 R HA -0.148 4.192 4.340 0.001 0.000 0.218 169 R C 1.935 178.193 176.300 -0.070 0.000 1.074 169 R CA 0.583 56.646 56.100 -0.062 0.000 0.991 169 R CB -0.112 30.140 30.300 -0.079 0.000 0.883 169 R HN 0.019 nan 8.270 nan 0.000 0.457 170 K N 0.565 120.918 120.400 -0.079 0.000 2.459 170 K HA 0.036 4.356 4.320 0.001 0.000 0.193 170 K C -0.644 175.938 176.600 -0.029 0.000 1.030 170 K CA 0.439 56.693 56.287 -0.056 0.000 1.026 170 K CB 0.162 32.630 32.500 -0.054 0.000 0.809 170 K HN -0.068 nan 8.250 nan 0.000 0.504 171 L N 0.000 121.209 121.223 -0.023 0.000 2.949 171 L HA 0.000 4.340 4.340 0.001 0.000 0.249 171 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 171 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502