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 2zv3_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKMVVVIRND LGMGKGKMVA QGGHAIIEAF LDAKRKNPRA VDEWLREGQK DATA SEQUENCE KVVVKVNSEK ELIDIYNKAR SEGLPCSIIR DAGHTQLEPG TLTAVAIGPE DATA SEQUENCE KDEKIDKITG HLKLL 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 0.000 176.438 176.300 0.231 0.000 1.140 1 M CA 0.000 55.386 55.300 0.144 0.000 0.988 1 M CB 0.000 32.708 32.600 0.180 0.000 1.302 2 K N 0.816 121.308 120.400 0.153 0.000 2.617 2 K HA 0.802 5.122 4.320 -0.001 0.000 0.293 2 K C -1.828 174.758 176.600 -0.023 0.000 1.034 2 K CA -1.107 55.309 56.287 0.215 0.000 0.884 2 K CB 2.624 35.218 32.500 0.156 0.000 1.541 2 K HN 0.724 nan 8.250 nan 0.000 0.409 3 M N 2.196 121.829 119.600 0.056 0.000 2.259 3 M HA 0.348 4.827 4.480 -0.001 0.000 0.304 3 M C -1.806 174.508 176.300 0.023 0.000 1.019 3 M CA -0.902 54.347 55.300 -0.086 0.000 0.922 3 M CB 2.095 34.599 32.600 -0.161 0.000 1.600 3 M HN 0.514 nan 8.290 nan 0.000 0.433 4 V N 5.504 125.412 119.914 -0.010 0.000 2.370 4 V HA 0.387 4.507 4.120 -0.001 0.000 0.279 4 V C -0.405 175.695 176.094 0.011 0.000 1.029 4 V CA -0.680 61.624 62.300 0.006 0.000 0.870 4 V CB 1.514 33.329 31.823 -0.014 0.000 0.984 4 V HN 0.651 nan 8.190 nan 0.000 0.451 5 V N 6.191 126.119 119.914 0.024 0.000 2.350 5 V HA 0.326 4.446 4.120 -0.001 0.000 0.276 5 V C 0.011 176.115 176.094 0.017 0.000 1.028 5 V CA -0.499 61.817 62.300 0.027 0.000 0.860 5 V CB 1.664 33.508 31.823 0.036 0.000 0.990 5 V HN 0.623 nan 8.190 nan 0.000 0.453 6 V N 6.637 126.563 119.914 0.020 0.000 2.364 6 V HA 0.431 4.551 4.120 -0.001 0.000 0.272 6 V C -0.023 176.082 176.094 0.018 0.000 1.036 6 V CA -0.381 61.928 62.300 0.015 0.000 0.880 6 V CB 1.270 33.106 31.823 0.022 0.000 0.991 6 V HN 0.552 nan 8.190 nan 0.000 0.460 7 I N 5.087 125.664 120.570 0.012 0.000 2.404 7 I HA 0.460 4.630 4.170 -0.001 0.000 0.293 7 I C 0.512 176.636 176.117 0.010 0.000 0.992 7 I CA -0.668 60.639 61.300 0.010 0.000 1.149 7 I CB 1.863 39.866 38.000 0.005 0.000 1.315 7 I HN 0.545 nan 8.210 nan 0.000 0.446 8 R N 3.532 124.039 120.500 0.011 0.000 2.401 8 R HA 0.047 4.387 4.340 -0.001 0.000 0.299 8 R C 0.626 176.931 176.300 0.009 0.000 1.064 8 R CA 0.024 56.131 56.100 0.012 0.000 1.000 8 R CB 0.516 30.823 30.300 0.012 0.000 0.973 8 R HN 0.460 nan 8.270 nan 0.000 0.438 9 N N 1.465 120.170 118.700 0.009 0.000 2.280 9 N HA -0.083 4.657 4.740 -0.001 0.000 0.192 9 N C 0.505 176.019 175.510 0.007 0.000 1.109 9 N CA 0.323 53.377 53.050 0.007 0.000 0.855 9 N CB 0.460 38.951 38.487 0.008 0.000 0.974 9 N HN 0.595 nan 8.380 nan 0.000 0.482 10 D N -0.491 119.914 120.400 0.008 0.000 2.354 10 D HA -0.051 4.589 4.640 -0.001 0.000 0.209 10 D C 1.453 177.757 176.300 0.006 0.000 1.015 10 D CA 0.166 54.171 54.000 0.008 0.000 0.867 10 D CB -0.055 40.751 40.800 0.010 0.000 0.933 10 D HN 0.306 nan 8.370 nan 0.000 0.520 11 L N 0.101 121.328 121.223 0.005 0.000 2.418 11 L HA 0.184 4.523 4.340 -0.001 0.000 0.218 11 L C 1.638 178.508 176.870 0.001 0.000 1.125 11 L CA 0.769 55.611 54.840 0.004 0.000 0.835 11 L CB -0.201 41.861 42.059 0.005 0.000 0.953 11 L HN 0.272 nan 8.230 nan 0.000 0.454 12 G N 0.127 108.927 108.800 -0.000 0.000 2.137 12 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.237 12 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.237 12 G C 0.283 175.179 174.900 -0.007 0.000 1.002 12 G CA -0.263 44.835 45.100 -0.004 0.000 0.702 12 G HN 0.183 nan 8.290 nan 0.000 0.515 13 M N 0.951 120.548 119.600 -0.005 0.000 2.248 13 M HA 0.372 4.852 4.480 -0.001 0.000 0.345 13 M C 1.454 177.748 176.300 -0.011 0.000 1.243 13 M CA 0.912 56.207 55.300 -0.008 0.000 1.090 13 M CB 0.409 33.006 32.600 -0.005 0.000 1.683 13 M HN 0.305 nan 8.290 nan 0.000 0.450 14 G N 2.367 111.157 108.800 -0.015 0.000 2.621 14 G HA2 0.181 4.141 3.960 -0.001 0.000 0.271 14 G HA3 0.181 4.141 3.960 -0.001 0.000 0.271 14 G C 0.499 175.389 174.900 -0.017 0.000 1.236 14 G CA -0.549 44.541 45.100 -0.016 0.000 0.958 14 G HN 0.803 nan 8.290 nan 0.000 0.512 15 K N -0.215 120.175 120.400 -0.016 0.000 2.032 15 K HA -0.108 4.212 4.320 -0.001 0.000 0.209 15 K C 2.695 179.282 176.600 -0.022 0.000 1.048 15 K CA 1.503 57.780 56.287 -0.017 0.000 0.927 15 K CB -0.402 32.089 32.500 -0.015 0.000 0.712 15 K HN 0.496 nan 8.250 nan 0.000 0.441 16 G N 1.648 110.435 108.800 -0.022 0.000 2.446 16 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.217 16 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.217 16 G C 1.537 176.417 174.900 -0.034 0.000 1.168 16 G CA 1.163 46.247 45.100 -0.026 0.000 0.771 16 G HN 0.145 nan 8.290 nan 0.000 0.551 17 K N 0.195 120.578 120.400 -0.028 0.000 2.063 17 K HA 0.050 4.370 4.320 -0.001 0.000 0.208 17 K C 2.617 179.194 176.600 -0.038 0.000 1.048 17 K CA 1.299 57.570 56.287 -0.028 0.000 0.928 17 K CB -0.372 32.118 32.500 -0.017 0.000 0.713 17 K HN 0.355 nan 8.250 nan 0.000 0.442 18 M N -0.610 118.972 119.600 -0.031 0.000 2.159 18 M HA -0.160 4.320 4.480 -0.001 0.000 0.263 18 M C 1.979 178.251 176.300 -0.046 0.000 1.063 18 M CA 1.208 56.490 55.300 -0.030 0.000 1.110 18 M CB -0.150 32.439 32.600 -0.019 0.000 1.374 18 M HN -0.052 nan 8.290 nan 0.000 0.411 19 V N 0.350 120.235 119.914 -0.050 0.000 2.343 19 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 19 V C 2.614 178.644 176.094 -0.108 0.000 1.051 19 V CA 2.029 64.293 62.300 -0.060 0.000 1.036 19 V CB -1.084 30.711 31.823 -0.047 0.000 0.654 19 V HN 0.507 nan 8.190 nan 0.000 0.451 20 A N -0.921 121.815 122.820 -0.140 0.000 1.873 20 A HA -0.197 4.123 4.320 -0.001 0.000 0.215 20 A C 2.187 179.486 177.584 -0.476 0.000 1.186 20 A CA 1.406 53.275 52.037 -0.280 0.000 0.616 20 A CB -0.401 18.481 19.000 -0.197 0.000 0.823 20 A HN 0.513 nan 8.150 nan 0.000 0.442 21 Q N -0.526 119.130 119.800 -0.240 0.000 2.083 21 Q HA -0.080 4.260 4.340 -0.001 0.000 0.198 21 Q C 2.228 178.183 176.000 -0.076 0.000 0.969 21 Q CA 1.472 57.197 55.803 -0.131 0.000 0.838 21 Q CB -0.994 27.739 28.738 -0.008 0.000 0.900 21 Q HN 0.638 nan 8.270 nan 0.000 0.436 22 G N 0.612 109.373 108.800 -0.066 0.000 2.442 22 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.219 22 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.219 22 G C 1.491 176.377 174.900 -0.023 0.000 1.141 22 G CA 0.981 46.066 45.100 -0.023 0.000 0.763 22 G HN 0.485 nan 8.290 nan 0.000 0.554 23 G N -0.063 108.680 108.800 -0.094 0.000 2.418 23 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 23 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 23 G C 1.633 176.533 174.900 0.001 0.000 1.158 23 G CA 1.122 46.177 45.100 -0.075 0.000 0.771 23 G HN 0.468 nan 8.290 nan 0.000 0.545 24 H N 0.913 119.999 119.070 0.027 0.000 2.357 24 H HA 0.069 4.625 4.556 -0.000 0.000 0.301 24 H C 2.919 178.270 175.328 0.037 0.000 1.082 24 H CA 1.096 57.161 56.048 0.030 0.000 1.342 24 H CB -0.769 29.005 29.762 0.018 0.000 1.389 24 H HN 0.373 nan 8.280 nan 0.000 0.511 25 A N 1.045 123.956 122.820 0.152 0.000 1.902 25 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 25 A C 2.691 180.335 177.584 0.100 0.000 1.181 25 A CA 1.290 53.388 52.037 0.103 0.000 0.623 25 A CB -0.802 18.240 19.000 0.071 0.000 0.818 25 A HN 0.297 nan 8.150 nan 0.000 0.443 26 I N -0.174 120.453 120.570 0.095 0.000 2.142 26 I HA -0.246 3.924 4.170 -0.001 0.000 0.240 26 I C 2.301 178.509 176.117 0.153 0.000 1.078 26 I CA 1.093 62.457 61.300 0.107 0.000 1.343 26 I CB -0.269 37.788 38.000 0.094 0.000 1.046 26 I HN 0.275 nan 8.210 nan 0.000 0.405 27 I N 0.491 121.152 120.570 0.151 0.000 2.226 27 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 27 I C 2.562 178.813 176.117 0.224 0.000 1.100 27 I CA 1.555 62.976 61.300 0.202 0.000 1.374 27 I CB -0.884 37.215 38.000 0.164 0.000 1.057 27 I HN 0.320 nan 8.210 nan 0.000 0.413 28 E N 0.779 121.072 120.200 0.155 0.000 2.106 28 E HA -0.113 4.236 4.350 -0.001 0.000 0.192 28 E C 2.273 178.933 176.600 0.100 0.000 0.984 28 E CA 1.270 57.737 56.400 0.112 0.000 0.806 28 E CB -0.088 29.662 29.700 0.083 0.000 0.750 28 E HN 0.441 nan 8.360 nan 0.000 0.458 29 A N 0.715 123.597 122.820 0.104 0.000 1.929 29 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 29 A C 2.034 179.647 177.584 0.049 0.000 1.176 29 A CA 0.880 52.951 52.037 0.058 0.000 0.628 29 A CB -0.686 18.331 19.000 0.030 0.000 0.816 29 A HN 0.258 nan 8.150 nan 0.000 0.444 30 F N 0.768 120.693 119.950 -0.041 0.000 2.069 30 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 30 F C 1.874 177.673 175.800 -0.003 0.000 1.113 30 F CA 1.759 59.739 58.000 -0.033 0.000 1.214 30 F CB -0.412 38.624 39.000 0.059 0.000 0.978 30 F HN 0.135 nan 8.300 nan 0.000 0.474 31 L N -0.009 121.198 121.223 -0.027 0.000 2.131 31 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 31 L C 2.147 178.932 176.870 -0.143 0.000 1.092 31 L CA 1.778 56.538 54.840 -0.134 0.000 0.759 31 L CB -0.756 41.315 42.059 0.020 0.000 0.903 31 L HN 0.201 nan 8.230 nan 0.000 0.435 32 D N -0.150 120.201 120.400 -0.080 0.000 2.149 32 D HA -0.127 4.513 4.640 -0.001 0.000 0.201 32 D C 2.139 178.373 176.300 -0.110 0.000 0.972 32 D CA 1.212 55.172 54.000 -0.067 0.000 0.835 32 D CB 0.206 40.994 40.800 -0.020 0.000 0.966 32 D HN 0.216 nan 8.370 nan 0.000 0.476 33 A N 0.896 123.625 122.820 -0.152 0.000 1.930 33 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 33 A C 1.942 179.409 177.584 -0.194 0.000 1.175 33 A CA 1.653 53.588 52.037 -0.169 0.000 0.627 33 A CB -0.599 18.285 19.000 -0.194 0.000 0.815 33 A HN 0.449 nan 8.150 nan 0.000 0.443 34 K N 0.036 120.259 120.400 -0.295 0.000 2.525 34 K HA -0.059 4.261 4.320 -0.001 0.000 0.192 34 K C 1.523 178.028 176.600 -0.157 0.000 1.029 34 K CA 1.080 57.207 56.287 -0.268 0.000 1.029 34 K CB -0.110 32.129 32.500 -0.436 0.000 0.814 34 K HN 0.638 nan 8.250 nan 0.000 0.503 35 R N 0.345 120.769 120.500 -0.128 0.000 2.344 35 R HA 0.204 4.544 4.340 -0.001 0.000 0.209 35 R C 1.404 177.665 176.300 -0.065 0.000 0.886 35 R CA -0.213 55.838 56.100 -0.082 0.000 1.040 35 R CB 0.150 30.409 30.300 -0.068 0.000 1.114 35 R HN -0.023 nan 8.270 nan 0.000 0.547 36 K N 0.156 120.512 120.400 -0.072 0.000 2.202 36 K HA 0.112 4.431 4.320 -0.001 0.000 0.201 36 K C 0.063 176.630 176.600 -0.054 0.000 1.051 36 K CA 0.472 56.724 56.287 -0.059 0.000 0.977 36 K CB 0.352 32.814 32.500 -0.063 0.000 0.792 36 K HN -0.009 nan 8.250 nan 0.000 0.469 37 N N 0.040 118.701 118.700 -0.064 0.000 2.732 37 N HA 0.109 4.848 4.740 -0.001 0.000 0.247 37 N C -2.461 173.018 175.510 -0.052 0.000 1.305 37 N CA -1.609 51.411 53.050 -0.049 0.000 0.762 37 N CB 1.266 39.725 38.487 -0.045 0.000 1.361 37 N HN -0.204 nan 8.380 nan 0.000 0.545 38 P HA -0.200 nan 4.420 nan 0.000 0.211 38 P C 0.753 178.049 177.300 -0.005 0.000 1.181 38 P CA 1.664 64.739 63.100 -0.042 0.000 0.929 38 P CB 0.299 31.982 31.700 -0.029 0.000 0.789 39 R N -0.611 119.896 120.500 0.012 0.000 2.275 39 R HA 0.348 4.688 4.340 -0.001 0.000 0.199 39 R C 2.322 178.657 176.300 0.057 0.000 0.989 39 R CA 0.759 56.883 56.100 0.039 0.000 1.016 39 R CB -0.998 29.321 30.300 0.032 0.000 0.918 39 R HN 0.061 nan 8.270 nan 0.000 0.473 40 A N 1.684 124.527 122.820 0.037 0.000 1.940 40 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 40 A C 2.316 179.961 177.584 0.102 0.000 1.176 40 A CA 1.463 53.530 52.037 0.049 0.000 0.631 40 A CB -0.468 18.536 19.000 0.007 0.000 0.814 40 A HN 0.140 nan 8.150 nan 0.000 0.446 41 V N 0.426 120.395 119.914 0.092 0.000 2.307 41 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 41 V C 2.206 178.486 176.094 0.310 0.000 1.045 41 V CA 2.183 64.611 62.300 0.213 0.000 1.024 41 V CB -0.864 31.020 31.823 0.103 0.000 0.651 41 V HN 0.480 nan 8.190 nan 0.000 0.449 42 D N -0.080 120.431 120.400 0.186 0.000 2.133 42 D HA -0.245 4.394 4.640 -0.001 0.000 0.192 42 D C 2.169 178.563 176.300 0.157 0.000 1.001 42 D CA 1.860 55.955 54.000 0.158 0.000 0.844 42 D CB -0.235 40.623 40.800 0.095 0.000 0.944 42 D HN 0.597 nan 8.370 nan 0.000 0.447 43 E N -0.699 119.591 120.200 0.150 0.000 2.058 43 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 43 E C 2.078 178.795 176.600 0.194 0.000 0.997 43 E CA 1.051 57.533 56.400 0.137 0.000 0.801 43 E CB -0.228 29.544 29.700 0.119 0.000 0.746 43 E HN 0.337 nan 8.360 nan 0.000 0.450 44 W N 1.451 122.780 121.300 0.049 0.000 2.318 44 W HA -0.233 4.426 4.660 -0.000 0.000 0.313 44 W C 1.911 178.458 176.519 0.048 0.000 1.221 44 W CA 1.755 59.132 57.345 0.053 0.000 1.266 44 W CB -0.636 28.872 29.460 0.080 0.000 1.150 44 W HN 0.084 nan 8.180 nan 0.000 0.496 45 L N 0.672 121.936 121.223 0.067 0.000 1.989 45 L HA -0.259 4.080 4.340 -0.001 0.000 0.211 45 L C 2.775 179.560 176.870 -0.142 0.000 1.071 45 L CA 2.334 57.082 54.840 -0.153 0.000 0.749 45 L CB -1.146 40.927 42.059 0.023 0.000 0.890 45 L HN 0.084 nan 8.230 nan 0.000 0.431 46 R N 0.465 120.940 120.500 -0.040 0.000 2.241 46 R HA -0.140 4.200 4.340 -0.001 0.000 0.224 46 R C 1.119 177.386 176.300 -0.056 0.000 1.101 46 R CA 1.236 57.313 56.100 -0.038 0.000 0.995 46 R CB -0.409 29.891 30.300 -0.000 0.000 0.870 46 R HN 0.451 nan 8.270 nan 0.000 0.463 47 E N 0.280 120.437 120.200 -0.072 0.000 2.444 47 E HA 0.142 4.492 4.350 -0.001 0.000 0.191 47 E C 0.292 176.813 176.600 -0.132 0.000 1.041 47 E CA 0.197 56.557 56.400 -0.066 0.000 0.883 47 E CB 0.941 30.637 29.700 -0.005 0.000 1.024 47 E HN 0.633 nan 8.360 nan 0.000 0.470 48 G N 2.661 111.334 108.800 -0.211 0.000 2.141 48 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.231 48 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.231 48 G C 0.305 174.945 174.900 -0.433 0.000 0.984 48 G CA 0.038 44.988 45.100 -0.249 0.000 0.660 48 G HN 0.441 nan 8.290 nan 0.000 0.525 49 Q N -0.892 118.425 119.800 -0.805 0.000 2.388 49 Q HA -0.295 4.045 4.340 -0.001 0.000 0.346 49 Q C 0.425 175.977 176.000 -0.747 0.000 1.319 49 Q CA 1.685 56.418 55.803 -1.784 0.000 1.023 49 Q CB -1.490 26.059 28.738 -1.981 0.000 1.247 49 Q HN 0.883 nan 8.270 nan 0.000 0.411 50 K N 1.380 121.656 120.400 -0.208 0.000 2.561 50 K HA -0.012 4.308 4.320 -0.001 0.000 0.280 50 K C -0.656 176.160 176.600 0.360 0.000 0.975 50 K CA 0.735 57.087 56.287 0.108 0.000 1.024 50 K CB 0.515 33.097 32.500 0.136 0.000 0.883 50 K HN 0.387 nan 8.250 nan 0.000 0.496 51 K N 2.440 122.966 120.400 0.211 0.000 2.525 51 K HA 0.357 4.677 4.320 -0.001 0.000 0.254 51 K C -1.592 175.074 176.600 0.110 0.000 0.934 51 K CA -0.968 55.446 56.287 0.211 0.000 0.802 51 K CB 2.416 35.038 32.500 0.204 0.000 1.295 51 K HN 0.209 nan 8.250 nan 0.000 0.433 52 V N 2.555 122.520 119.914 0.085 0.000 2.555 52 V HA 0.377 4.497 4.120 -0.001 0.000 0.302 52 V C -0.664 175.450 176.094 0.033 0.000 1.038 52 V CA -0.890 61.438 62.300 0.047 0.000 0.887 52 V CB 1.994 33.837 31.823 0.034 0.000 0.991 52 V HN 0.492 nan 8.190 nan 0.000 0.434 53 V N 5.951 125.878 119.914 0.022 0.000 2.334 53 V HA 0.533 4.652 4.120 -0.001 0.000 0.281 53 V C 0.066 176.162 176.094 0.003 0.000 1.016 53 V CA -0.416 61.893 62.300 0.014 0.000 0.832 53 V CB 1.406 33.238 31.823 0.014 0.000 0.999 53 V HN 0.736 nan 8.190 nan 0.000 0.439 54 V N 2.884 122.796 119.914 -0.004 0.000 3.234 54 V HA 0.851 4.971 4.120 -0.001 0.000 0.317 54 V C -0.478 175.611 176.094 -0.008 0.000 1.147 54 V CA -0.984 61.308 62.300 -0.014 0.000 1.037 54 V CB 2.015 33.816 31.823 -0.037 0.000 1.148 54 V HN 0.928 nan 8.190 nan 0.000 0.455 55 K N 0.486 120.881 120.400 -0.008 0.000 2.482 55 K HA 0.882 5.201 4.320 -0.001 0.000 0.257 55 K C -1.133 175.472 176.600 0.010 0.000 0.969 55 K CA -0.697 55.592 56.287 0.003 0.000 0.842 55 K CB 2.339 34.842 32.500 0.006 0.000 1.359 55 K HN 1.189 nan 8.250 nan 0.000 0.441 56 V N -1.738 118.187 119.914 0.018 0.000 3.126 56 V HA 0.521 4.641 4.120 -0.001 0.000 0.314 56 V C -0.606 175.504 176.094 0.027 0.000 1.138 56 V CA -0.967 61.352 62.300 0.031 0.000 1.034 56 V CB 1.958 33.805 31.823 0.039 0.000 1.075 56 V HN 0.949 nan 8.190 nan 0.000 0.442 57 N N 1.146 119.864 118.700 0.030 0.000 2.291 57 N HA 0.300 5.039 4.740 -0.001 0.000 0.244 57 N C -0.151 175.372 175.510 0.020 0.000 1.216 57 N CA 0.605 53.668 53.050 0.023 0.000 0.879 57 N CB 0.979 39.479 38.487 0.022 0.000 1.167 57 N HN 1.020 nan 8.380 nan 0.000 0.515 58 S N -1.684 114.030 115.700 0.023 0.000 2.578 58 S HA 0.164 4.634 4.470 -0.001 0.000 0.272 58 S C 0.548 175.160 174.600 0.021 0.000 1.145 58 S CA -0.791 57.420 58.200 0.020 0.000 0.835 58 S CB 2.248 65.460 63.200 0.020 0.000 1.104 58 S HN 0.067 nan 8.310 nan 0.000 0.458 59 E N 1.318 121.527 120.200 0.016 0.000 2.077 59 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 59 E C 1.725 178.337 176.600 0.021 0.000 0.989 59 E CA 1.450 57.858 56.400 0.014 0.000 0.800 59 E CB -0.191 29.514 29.700 0.008 0.000 0.746 59 E HN 0.649 nan 8.360 nan 0.000 0.452 60 K N 0.655 121.069 120.400 0.023 0.000 2.032 60 K HA -0.252 4.067 4.320 -0.001 0.000 0.209 60 K C 2.212 178.836 176.600 0.040 0.000 1.048 60 K CA 1.845 58.149 56.287 0.028 0.000 0.927 60 K CB -0.127 32.387 32.500 0.023 0.000 0.712 60 K HN 0.152 nan 8.250 nan 0.000 0.441 61 E N 0.362 120.587 120.200 0.041 0.000 2.077 61 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 61 E C 2.080 178.719 176.600 0.065 0.000 0.989 61 E CA 1.035 57.468 56.400 0.055 0.000 0.800 61 E CB -0.081 29.653 29.700 0.056 0.000 0.746 61 E HN 0.240 nan 8.360 nan 0.000 0.452 62 L N 1.079 122.334 121.223 0.053 0.000 1.989 62 L HA -0.189 4.151 4.340 -0.001 0.000 0.211 62 L C 2.177 179.096 176.870 0.081 0.000 1.071 62 L CA 1.715 56.589 54.840 0.056 0.000 0.749 62 L CB -0.428 41.651 42.059 0.032 0.000 0.890 62 L HN 0.267 nan 8.230 nan 0.000 0.431 63 I N -0.518 120.093 120.570 0.068 0.000 2.208 63 I HA -0.315 3.855 4.170 -0.001 0.000 0.245 63 I C 2.104 178.303 176.117 0.137 0.000 1.097 63 I CA 1.374 62.733 61.300 0.099 0.000 1.363 63 I CB -0.617 37.421 38.000 0.063 0.000 1.051 63 I HN 0.322 nan 8.210 nan 0.000 0.413 64 D N 1.029 121.485 120.400 0.094 0.000 2.106 64 D HA -0.197 4.443 4.640 -0.001 0.000 0.191 64 D C 2.193 178.547 176.300 0.091 0.000 0.997 64 D CA 1.397 55.446 54.000 0.082 0.000 0.834 64 D CB -0.233 40.607 40.800 0.067 0.000 0.956 64 D HN 0.189 nan 8.370 nan 0.000 0.448 65 I N 0.190 120.823 120.570 0.104 0.000 2.163 65 I HA -0.274 3.896 4.170 -0.001 0.000 0.243 65 I C 2.368 178.540 176.117 0.092 0.000 1.085 65 I CA 1.003 62.358 61.300 0.093 0.000 1.347 65 I CB -1.310 36.740 38.000 0.083 0.000 1.044 65 I HN 0.094 nan 8.210 nan 0.000 0.408 66 Y N 2.612 122.920 120.300 0.013 0.000 2.165 66 Y HA -0.274 4.276 4.550 -0.001 0.000 0.286 66 Y C 2.479 178.382 175.900 0.005 0.000 1.155 66 Y CA 1.825 59.928 58.100 0.006 0.000 1.164 66 Y CB -0.409 38.055 38.460 0.006 0.000 0.978 66 Y HN 0.202 nan 8.280 nan 0.000 0.513 67 N N 0.624 119.345 118.700 0.035 0.000 2.069 67 N HA -0.190 4.550 4.740 -0.001 0.000 0.191 67 N C 1.735 177.180 175.510 -0.108 0.000 1.031 67 N CA 1.905 54.925 53.050 -0.050 0.000 0.852 67 N CB -0.358 38.153 38.487 0.039 0.000 1.018 67 N HN 0.438 nan 8.380 nan 0.000 0.423 68 K N 0.726 121.095 120.400 -0.052 0.000 2.032 68 K HA -0.044 4.276 4.320 -0.001 0.000 0.209 68 K C 2.084 178.630 176.600 -0.091 0.000 1.048 68 K CA 1.385 57.644 56.287 -0.046 0.000 0.927 68 K CB -0.231 32.270 32.500 0.002 0.000 0.712 68 K HN 0.145 nan 8.250 nan 0.000 0.441 69 A N 1.633 124.377 122.820 -0.126 0.000 1.978 69 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 69 A C 2.066 179.525 177.584 -0.208 0.000 1.170 69 A CA 1.373 53.318 52.037 -0.154 0.000 0.636 69 A CB -0.300 18.602 19.000 -0.164 0.000 0.810 69 A HN 0.118 nan 8.150 nan 0.000 0.448 70 R N 0.351 120.668 120.500 -0.306 0.000 2.055 70 R HA -0.069 4.271 4.340 -0.001 0.000 0.228 70 R C 2.477 178.686 176.300 -0.151 0.000 1.143 70 R CA 1.668 57.601 56.100 -0.279 0.000 0.945 70 R CB -1.406 28.676 30.300 -0.363 0.000 0.841 70 R HN 0.685 nan 8.270 nan 0.000 0.429 71 S N 1.074 116.703 115.700 -0.118 0.000 2.571 71 S HA -0.047 4.423 4.470 -0.001 0.000 0.245 71 S C 1.093 175.657 174.600 -0.061 0.000 0.976 71 S CA 0.885 59.042 58.200 -0.072 0.000 0.954 71 S CB -0.021 63.149 63.200 -0.051 0.000 0.756 71 S HN 0.205 nan 8.310 nan 0.000 0.535 72 E N 0.205 120.361 120.200 -0.073 0.000 2.511 72 E HA 0.238 4.587 4.350 -0.001 0.000 0.209 72 E C 1.283 177.847 176.600 -0.060 0.000 0.986 72 E CA 0.488 56.854 56.400 -0.058 0.000 0.974 72 E CB 0.451 30.119 29.700 -0.054 0.000 1.030 72 E HN 0.626 nan 8.360 nan 0.000 0.490 73 G N 1.886 110.642 108.800 -0.074 0.000 2.143 73 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.248 73 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.248 73 G C 0.253 175.109 174.900 -0.074 0.000 0.991 73 G CA 0.320 45.379 45.100 -0.068 0.000 0.689 73 G HN 0.184 nan 8.290 nan 0.000 0.522 74 L N 0.731 121.901 121.223 -0.087 0.000 2.326 74 L HA 0.390 4.730 4.340 -0.001 0.000 0.278 74 L C -1.717 175.094 176.870 -0.097 0.000 1.092 74 L CA -2.155 52.632 54.840 -0.088 0.000 0.810 74 L CB 1.012 43.020 42.059 -0.085 0.000 1.153 74 L HN -0.122 nan 8.230 nan 0.000 0.439 75 P HA 0.069 nan 4.420 nan 0.000 0.267 75 P C -0.863 176.398 177.300 -0.066 0.000 1.200 75 P CA -0.236 62.815 63.100 -0.081 0.000 0.772 75 P CB 0.565 32.205 31.700 -0.101 0.000 0.855 76 C N -0.672 118.616 119.300 -0.019 0.000 3.211 76 C HA 0.866 5.326 4.460 -0.001 0.000 0.350 76 C C -1.086 174.016 174.990 0.188 0.000 1.413 76 C CA -0.614 58.435 59.018 0.051 0.000 1.203 76 C CB 1.148 28.880 27.740 -0.012 0.000 1.506 76 C HN 0.695 nan 8.230 nan 0.000 0.448 77 S N 0.011 115.886 115.700 0.292 0.000 2.567 77 S HA 0.791 5.261 4.470 -0.001 0.000 0.270 77 S C -1.509 173.152 174.600 0.101 0.000 1.152 77 S CA -0.497 57.844 58.200 0.234 0.000 0.835 77 S CB 1.402 64.667 63.200 0.109 0.000 1.115 77 S HN 1.974 nan 8.310 nan 0.000 0.459 78 I N 1.667 122.119 120.570 -0.195 0.000 2.619 78 I HA 0.594 4.764 4.170 -0.001 0.000 0.292 78 I C -1.785 174.230 176.117 -0.170 0.000 1.100 78 I CA -1.267 59.855 61.300 -0.297 0.000 1.043 78 I CB 1.286 38.828 38.000 -0.764 0.000 1.239 78 I HN 0.703 nan 8.210 nan 0.000 0.420 79 I N 6.985 127.507 120.570 -0.079 0.000 2.441 79 I HA 0.454 4.623 4.170 -0.001 0.000 0.295 79 I C -0.081 176.019 176.117 -0.029 0.000 0.994 79 I CA -0.563 60.720 61.300 -0.028 0.000 1.144 79 I CB 1.573 39.606 38.000 0.054 0.000 1.314 79 I HN 0.624 nan 8.210 nan 0.000 0.445 80 R N 3.690 124.170 120.500 -0.034 0.000 2.295 80 R HA 0.305 4.644 4.340 -0.001 0.000 0.324 80 R C -0.751 175.547 176.300 -0.004 0.000 0.968 80 R CA -0.516 55.568 56.100 -0.025 0.000 0.837 80 R CB 1.127 31.403 30.300 -0.040 0.000 1.133 80 R HN 0.628 nan 8.270 nan 0.000 0.450 81 D N 2.474 122.885 120.400 0.019 0.000 2.354 81 D HA 0.359 4.999 4.640 -0.001 0.000 0.247 81 D C -1.086 175.228 176.300 0.024 0.000 1.138 81 D CA -0.146 53.878 54.000 0.041 0.000 0.958 81 D CB 1.462 42.294 40.800 0.053 0.000 1.144 81 D HN 0.583 nan 8.370 nan 0.000 0.458 82 A N 1.124 123.963 122.820 0.033 0.000 2.304 82 A HA 0.654 4.974 4.320 -0.001 0.000 0.323 82 A C 0.565 178.175 177.584 0.044 0.000 1.195 82 A CA -0.279 51.773 52.037 0.024 0.000 0.826 82 A CB 0.860 19.867 19.000 0.012 0.000 1.184 82 A HN 0.612 nan 8.150 nan 0.000 0.496 83 G N -0.005 108.816 108.800 0.035 0.000 2.562 83 G HA2 0.174 4.134 3.960 -0.001 0.000 0.233 83 G HA3 0.174 4.134 3.960 -0.001 0.000 0.233 83 G C 0.577 175.526 174.900 0.081 0.000 1.266 83 G CA 0.416 45.549 45.100 0.055 0.000 0.852 83 G HN 1.042 nan 8.290 nan 0.000 0.581 84 H N -0.335 118.738 119.070 0.006 0.000 2.436 84 H HA 0.132 4.687 4.556 -0.001 0.000 0.294 84 H C 1.627 176.957 175.328 0.004 0.000 1.048 84 H CA 1.811 57.862 56.048 0.006 0.000 1.353 84 H CB 0.377 30.143 29.762 0.007 0.000 1.414 84 H HN 0.689 nan 8.280 nan 0.000 0.536 85 T N -3.160 111.415 114.554 0.036 0.000 2.778 85 T HA 0.166 4.516 4.350 -0.001 0.000 0.293 85 T C 0.826 175.527 174.700 0.002 0.000 1.144 85 T CA -0.322 61.767 62.100 -0.018 0.000 1.010 85 T CB 1.389 70.272 68.868 0.024 0.000 1.325 85 T HN 0.248 nan 8.240 nan 0.000 0.515 86 Q N 0.445 120.241 119.800 -0.006 0.000 2.364 86 Q HA 0.146 4.486 4.340 -0.001 0.000 0.207 86 Q C 1.465 177.469 176.000 0.008 0.000 0.970 86 Q CA 1.322 57.124 55.803 -0.002 0.000 0.888 86 Q CB -0.891 27.843 28.738 -0.006 0.000 0.951 86 Q HN 0.713 nan 8.270 nan 0.000 0.469 87 L N 1.147 122.379 121.223 0.016 0.000 2.610 87 L HA 0.101 4.441 4.340 -0.001 0.000 0.232 87 L C 0.076 176.958 176.870 0.020 0.000 1.149 87 L CA 0.294 55.145 54.840 0.018 0.000 0.872 87 L CB -0.502 41.571 42.059 0.023 0.000 0.992 87 L HN 0.454 nan 8.230 nan 0.000 0.447 88 E N -1.013 119.201 120.200 0.022 0.000 2.363 88 E HA 0.427 4.777 4.350 -0.001 0.000 0.281 88 E C -2.862 173.749 176.600 0.019 0.000 0.953 88 E CA -1.772 54.642 56.400 0.022 0.000 0.778 88 E CB 1.569 31.288 29.700 0.032 0.000 1.220 88 E HN -0.241 nan 8.360 nan 0.000 0.431 89 P HA 0.230 nan 4.420 nan 0.000 0.278 89 P C 0.275 177.582 177.300 0.012 0.000 1.258 89 P CA -0.192 62.914 63.100 0.009 0.000 0.811 89 P CB 1.004 32.707 31.700 0.005 0.000 1.063 90 G N -0.214 108.591 108.800 0.008 0.000 2.716 90 G HA2 0.394 4.353 3.960 -0.001 0.000 0.251 90 G HA3 0.394 4.353 3.960 -0.001 0.000 0.251 90 G C -0.616 174.288 174.900 0.007 0.000 1.224 90 G CA 0.138 45.244 45.100 0.009 0.000 0.891 90 G HN 0.661 nan 8.290 nan 0.000 0.561 91 T N -0.756 113.802 114.554 0.008 0.000 2.923 91 T HA 0.440 4.790 4.350 -0.001 0.000 0.311 91 T C -0.468 174.232 174.700 0.000 0.000 1.183 91 T CA -0.671 61.431 62.100 0.004 0.000 1.020 91 T CB 0.862 69.736 68.868 0.010 0.000 1.165 91 T HN 0.391 nan 8.240 nan 0.000 0.482 92 L N 4.501 125.719 121.223 -0.009 0.000 2.369 92 L HA 0.307 4.647 4.340 -0.001 0.000 0.279 92 L C 1.896 178.763 176.870 -0.004 0.000 1.108 92 L CA -0.256 54.573 54.840 -0.018 0.000 0.852 92 L CB 0.941 42.980 42.059 -0.034 0.000 1.169 92 L HN 0.949 nan 8.230 nan 0.000 0.452 93 T N -0.572 113.985 114.554 0.005 0.000 3.042 93 T HA 0.440 4.790 4.350 -0.001 0.000 0.245 93 T C 0.561 175.269 174.700 0.014 0.000 1.029 93 T CA 0.390 62.498 62.100 0.014 0.000 1.120 93 T CB 0.556 69.441 68.868 0.028 0.000 0.917 93 T HN 0.581 nan 8.240 nan 0.000 0.467 94 A N -0.050 122.778 122.820 0.014 0.000 2.602 94 A HA 0.753 5.073 4.320 -0.001 0.000 0.290 94 A C -1.740 175.856 177.584 0.019 0.000 1.114 94 A CA -0.718 51.331 52.037 0.019 0.000 0.683 94 A CB 1.717 20.732 19.000 0.025 0.000 1.281 94 A HN 0.330 nan 8.150 nan 0.000 0.416 95 V N -0.342 119.594 119.914 0.037 0.000 2.888 95 V HA 0.795 4.915 4.120 -0.001 0.000 0.309 95 V C -0.128 176.006 176.094 0.067 0.000 1.114 95 V CA -0.024 62.316 62.300 0.066 0.000 0.940 95 V CB 1.890 33.776 31.823 0.105 0.000 1.021 95 V HN 1.797 nan 8.190 nan 0.000 0.426 96 A N 4.948 127.816 122.820 0.081 0.000 2.371 96 A HA 0.958 5.277 4.320 -0.001 0.000 0.311 96 A C -1.121 176.486 177.584 0.039 0.000 1.068 96 A CA -0.499 51.568 52.037 0.051 0.000 0.744 96 A CB 1.164 20.194 19.000 0.051 0.000 1.239 96 A HN 0.739 nan 8.150 nan 0.000 0.435 97 I N 2.187 122.753 120.570 -0.006 0.000 2.439 97 I HA 0.647 4.817 4.170 -0.001 0.000 0.285 97 I C 0.592 176.650 176.117 -0.099 0.000 1.021 97 I CA 0.183 61.460 61.300 -0.038 0.000 1.091 97 I CB 1.743 39.723 38.000 -0.032 0.000 1.242 97 I HN 1.202 nan 8.210 nan 0.000 0.439 98 G N 7.234 115.952 108.800 -0.136 0.000 2.352 98 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.324 98 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.324 98 G C -3.255 171.441 174.900 -0.340 0.000 1.249 98 G CA -1.041 43.921 45.100 -0.231 0.000 1.053 98 G HN 0.390 nan 8.290 nan 0.000 0.492 99 P HA 0.464 nan 4.420 nan 0.000 0.272 99 P C -0.476 176.644 177.300 -0.299 0.000 1.223 99 P CA 0.643 63.347 63.100 -0.661 0.000 0.784 99 P CB 1.823 32.786 31.700 -1.229 0.000 0.923 100 E N 0.769 120.853 120.200 -0.194 0.000 2.394 100 E HA 0.287 4.636 4.350 -0.001 0.000 0.266 100 E C -0.792 175.785 176.600 -0.040 0.000 1.065 100 E CA -0.844 55.499 56.400 -0.094 0.000 0.885 100 E CB 1.369 31.018 29.700 -0.086 0.000 1.659 100 E HN 0.290 nan 8.360 nan 0.000 0.462 101 K N 1.067 121.455 120.400 -0.019 0.000 2.298 101 K HA 0.108 4.428 4.320 -0.001 0.000 0.280 101 K C 0.164 176.765 176.600 0.002 0.000 1.032 101 K CA -0.021 56.268 56.287 0.004 0.000 0.958 101 K CB 0.456 32.959 32.500 0.005 0.000 0.978 101 K HN 0.297 nan 8.250 nan 0.000 0.472 102 D N 1.883 122.293 120.400 0.017 0.000 2.149 102 D HA -0.250 4.389 4.640 -0.001 0.000 0.194 102 D C 1.561 177.865 176.300 0.007 0.000 1.001 102 D CA 1.528 55.538 54.000 0.016 0.000 0.849 102 D CB 0.157 40.973 40.800 0.026 0.000 0.939 102 D HN 0.658 nan 8.370 nan 0.000 0.449 103 E N 0.653 120.858 120.200 0.007 0.000 2.033 103 E HA -0.284 4.066 4.350 -0.001 0.000 0.199 103 E C 1.820 178.420 176.600 -0.001 0.000 1.011 103 E CA 1.367 57.770 56.400 0.005 0.000 0.815 103 E CB 0.098 29.800 29.700 0.005 0.000 0.755 103 E HN 0.201 nan 8.360 nan 0.000 0.451 104 K N 0.061 120.457 120.400 -0.007 0.000 2.032 104 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 104 K C 2.317 178.907 176.600 -0.016 0.000 1.048 104 K CA 1.674 57.953 56.287 -0.013 0.000 0.927 104 K CB -0.239 32.248 32.500 -0.022 0.000 0.712 104 K HN 0.281 nan 8.250 nan 0.000 0.441 105 I N 1.515 122.073 120.570 -0.021 0.000 2.226 105 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 105 I C 1.739 177.845 176.117 -0.018 0.000 1.100 105 I CA 1.114 62.399 61.300 -0.026 0.000 1.374 105 I CB -0.435 37.546 38.000 -0.031 0.000 1.057 105 I HN 0.140 nan 8.210 nan 0.000 0.413 106 D N 1.276 121.670 120.400 -0.009 0.000 2.123 106 D HA -0.192 4.448 4.640 -0.001 0.000 0.196 106 D C 2.073 178.378 176.300 0.009 0.000 0.992 106 D CA 1.291 55.288 54.000 -0.005 0.000 0.833 106 D CB -0.240 40.562 40.800 0.004 0.000 0.954 106 D HN 0.136 nan 8.370 nan 0.000 0.455 107 K N 0.226 120.635 120.400 0.014 0.000 2.281 107 K HA -0.020 4.299 4.320 -0.001 0.000 0.203 107 K C 2.016 178.648 176.600 0.053 0.000 1.046 107 K CA 0.457 56.762 56.287 0.031 0.000 0.938 107 K CB -0.115 32.395 32.500 0.017 0.000 0.737 107 K HN 0.298 nan 8.250 nan 0.000 0.458 108 I N -0.980 119.608 120.570 0.030 0.000 2.810 108 I HA -0.110 4.060 4.170 -0.001 0.000 0.262 108 I C 1.536 177.658 176.117 0.007 0.000 1.131 108 I CA 1.207 62.533 61.300 0.045 0.000 1.453 108 I CB 0.087 38.091 38.000 0.008 0.000 1.161 108 I HN 0.151 nan 8.210 nan 0.000 0.444 109 T N -2.685 111.819 114.554 -0.083 0.000 3.023 109 T HA 0.182 4.531 4.350 -0.001 0.000 0.253 109 T C 1.880 176.417 174.700 -0.272 0.000 1.038 109 T CA 0.451 62.408 62.100 -0.237 0.000 0.962 109 T CB 0.111 68.898 68.868 -0.135 0.000 1.018 109 T HN 0.282 nan 8.240 nan 0.000 0.521 110 G N 2.451 111.184 108.800 -0.113 0.000 2.517 110 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.222 110 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.222 110 G C 1.542 176.421 174.900 -0.035 0.000 1.109 110 G CA 1.251 46.322 45.100 -0.048 0.000 0.746 110 G HN 0.841 nan 8.290 nan 0.000 0.576 111 H N -0.601 118.473 119.070 0.007 0.000 2.512 111 H HA 0.226 4.782 4.556 -0.000 0.000 0.279 111 H C 1.009 176.343 175.328 0.009 0.000 0.999 111 H CA -0.287 55.766 56.048 0.007 0.000 1.283 111 H CB -0.384 29.382 29.762 0.006 0.000 1.421 111 H HN 0.191 nan 8.280 nan 0.000 0.554 112 L N 2.555 123.556 121.223 -0.369 0.000 2.456 112 L HA 0.075 4.415 4.340 -0.001 0.000 0.272 112 L C 0.469 177.307 176.870 -0.053 0.000 1.189 112 L CA 0.047 54.785 54.840 -0.170 0.000 0.846 112 L CB 0.674 42.589 42.059 -0.241 0.000 1.111 112 L HN 0.123 nan 8.230 nan 0.000 0.475 113 K N 2.864 123.260 120.400 -0.007 0.000 2.202 113 K HA 0.390 4.710 4.320 -0.001 0.000 0.264 113 K C -0.531 176.064 176.600 -0.007 0.000 1.010 113 K CA -0.625 55.663 56.287 0.002 0.000 0.940 113 K CB 0.709 33.218 32.500 0.014 0.000 0.983 113 K HN 0.374 nan 8.250 nan 0.000 0.475 114 L N 2.703 123.924 121.223 -0.003 0.000 2.439 114 L HA 0.072 4.412 4.340 -0.001 0.000 0.269 114 L C 0.498 177.368 176.870 0.000 0.000 1.179 114 L CA -0.554 54.285 54.840 -0.003 0.000 0.828 114 L CB 0.105 42.164 42.059 0.001 0.000 1.106 114 L HN 0.456 nan 8.230 nan 0.000 0.467 115 L N 0.000 121.223 121.223 0.000 0.000 2.949 115 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 115 L CA 0.000 54.841 54.840 0.001 0.000 0.813 115 L CB 0.000 42.060 42.059 0.001 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502