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 2p9m_1_D DATA FIRST_RESID 3 DATA SEQUENCE DTLKNIKVKD VXTKNVITAK RHEGVVEAFE KXLKYKISSL PVIDDENKVI DATA SEQUENCE GIVTTTDIGY NLIRDKYTLE TTIGDVXTKD VITIHEDASI LEAIKKXDIX DATA SEQUENCE XXXXXXINQL PVVDKNNKLV GIISDGDIIR TISKI 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.300 176.300 0.000 0.000 2.045 3 D CA 0.000 54.000 54.000 0.001 0.000 0.868 3 D CB 0.000 40.800 40.800 0.001 0.000 0.688 4 T N 0.204 114.758 114.554 -0.000 0.000 3.085 4 T HA 0.079 4.430 4.350 0.000 0.000 0.263 4 T C 2.175 176.875 174.700 -0.001 0.000 1.127 4 T CA 0.198 62.297 62.100 -0.001 0.000 1.103 4 T CB 0.350 69.217 68.868 -0.001 0.000 0.921 4 T HN 0.214 nan 8.240 nan 0.000 0.510 5 L N 1.050 122.273 121.223 -0.000 0.000 2.187 5 L HA -0.108 4.232 4.340 0.000 0.000 0.213 5 L C 2.673 179.543 176.870 0.001 0.000 1.100 5 L CA 1.306 56.146 54.840 0.000 0.000 0.765 5 L CB -0.439 41.620 42.059 0.001 0.000 0.904 5 L HN 0.274 nan 8.230 nan 0.000 0.437 6 K N 0.961 121.362 120.400 0.002 0.000 2.243 6 K HA -0.131 4.189 4.320 0.000 0.000 0.201 6 K C 1.534 178.136 176.600 0.002 0.000 1.051 6 K CA 1.416 57.705 56.287 0.003 0.000 0.970 6 K CB 0.146 32.648 32.500 0.003 0.000 0.755 6 K HN 0.442 nan 8.250 nan 0.000 0.465 7 N N -0.097 118.603 118.700 0.001 0.000 2.322 7 N HA 0.009 4.749 4.740 0.000 0.000 0.181 7 N C 0.208 175.717 175.510 -0.003 0.000 1.088 7 N CA -0.099 52.951 53.050 -0.000 0.000 0.885 7 N CB 0.208 38.695 38.487 -0.000 0.000 1.013 7 N HN -0.030 nan 8.380 nan 0.000 0.472 8 I N 1.680 122.247 120.570 -0.004 0.000 2.496 8 I HA 0.117 4.287 4.170 0.000 0.000 0.285 8 I C 0.286 176.397 176.117 -0.009 0.000 1.080 8 I CA -0.068 61.228 61.300 -0.006 0.000 1.404 8 I CB 0.526 38.523 38.000 -0.006 0.000 1.403 8 I HN 0.162 nan 8.210 nan 0.000 0.539 9 K N 4.738 125.129 120.400 -0.014 0.000 2.138 9 K HA 0.319 4.639 4.320 0.000 0.000 0.263 9 K C 1.033 177.617 176.600 -0.026 0.000 0.965 9 K CA -0.731 55.544 56.287 -0.021 0.000 0.868 9 K CB 2.524 35.006 32.500 -0.029 0.000 1.083 9 K HN 0.246 nan 8.250 nan 0.000 0.443 10 V N 3.445 123.342 119.914 -0.028 0.000 2.250 10 V HA -0.404 3.716 4.120 0.000 0.000 0.253 10 V C 2.290 178.363 176.094 -0.035 0.000 1.065 10 V CA 2.407 64.691 62.300 -0.028 0.000 1.039 10 V CB -0.721 31.085 31.823 -0.028 0.000 0.647 10 V HN 0.880 nan 8.190 nan 0.000 0.446 11 K N -0.143 120.226 120.400 -0.053 0.000 2.127 11 K HA -0.282 4.038 4.320 0.000 0.000 0.208 11 K C 1.601 178.181 176.600 -0.035 0.000 1.047 11 K CA 2.257 58.513 56.287 -0.051 0.000 0.927 11 K CB -0.620 31.840 32.500 -0.068 0.000 0.716 11 K HN 0.406 nan 8.250 nan 0.000 0.450 12 D N 1.193 121.575 120.400 -0.029 0.000 2.218 12 D HA -0.069 4.571 4.640 0.000 0.000 0.204 12 D C 1.211 177.501 176.300 -0.017 0.000 0.976 12 D CA 1.366 55.353 54.000 -0.021 0.000 0.853 12 D CB 0.040 40.829 40.800 -0.018 0.000 0.939 12 D HN 0.339 nan 8.370 nan 0.000 0.481 16 K N 1.168 121.558 120.400 -0.017 0.000 2.172 16 K HA 0.184 4.504 4.320 0.000 0.000 0.203 16 K C 0.697 177.283 176.600 -0.023 0.000 1.040 16 K CA 0.063 56.338 56.287 -0.020 0.000 0.974 16 K CB 0.198 32.687 32.500 -0.019 0.000 0.857 16 K HN 0.262 nan 8.250 nan 0.000 0.464 17 N N 2.560 121.244 118.700 -0.026 0.000 3.124 17 N HA 0.032 4.772 4.740 0.000 0.000 0.284 17 N C -1.055 174.430 175.510 -0.042 0.000 1.209 17 N CA 0.084 53.113 53.050 -0.034 0.000 1.149 17 N CB 0.602 39.067 38.487 -0.036 0.000 1.434 17 N HN -0.053 nan 8.380 nan 0.000 0.529 18 V N 2.421 122.313 119.914 -0.037 0.000 2.614 18 V HA 0.266 4.386 4.120 0.000 0.000 0.291 18 V C 0.448 176.510 176.094 -0.054 0.000 1.049 18 V CA -0.502 61.775 62.300 -0.038 0.000 1.038 18 V CB 0.532 32.340 31.823 -0.025 0.000 0.980 18 V HN 0.262 nan 8.190 nan 0.000 0.481 19 I N 6.697 127.226 120.570 -0.068 0.000 2.575 19 I HA 0.360 4.530 4.170 0.000 0.000 0.285 19 I C 0.729 176.816 176.117 -0.051 0.000 1.085 19 I CA 0.187 61.434 61.300 -0.087 0.000 1.403 19 I CB 1.410 39.331 38.000 -0.133 0.000 1.409 19 I HN 0.860 nan 8.210 nan 0.000 0.557 20 T N 2.278 116.804 114.554 -0.047 0.000 2.888 20 T HA 0.885 5.235 4.350 0.000 0.000 0.288 20 T C -0.566 174.122 174.700 -0.020 0.000 1.063 20 T CA -0.879 61.204 62.100 -0.028 0.000 1.010 20 T CB 2.076 70.928 68.868 -0.028 0.000 1.214 20 T HN 0.704 nan 8.240 nan 0.000 0.533 21 A N 0.744 123.556 122.820 -0.012 0.000 2.479 21 A HA 0.865 5.185 4.320 0.000 0.000 0.296 21 A C -0.962 176.611 177.584 -0.017 0.000 1.121 21 A CA -0.992 51.041 52.037 -0.007 0.000 0.743 21 A CB 1.443 20.446 19.000 0.005 0.000 1.323 21 A HN 0.717 nan 8.150 nan 0.000 0.415 22 K N 0.490 120.878 120.400 -0.020 0.000 2.328 22 K HA 0.320 4.640 4.320 0.000 0.000 0.246 22 K C 0.964 177.541 176.600 -0.038 0.000 0.955 22 K CA -0.765 55.495 56.287 -0.046 0.000 0.817 22 K CB 1.884 34.346 32.500 -0.064 0.000 1.208 22 K HN 0.844 nan 8.250 nan 0.000 0.432 23 R N 1.089 121.545 120.500 -0.072 0.000 2.140 23 R HA -0.205 4.135 4.340 0.000 0.000 0.250 23 R C 0.866 177.244 176.300 0.129 0.000 1.150 23 R CA 1.845 57.938 56.100 -0.012 0.000 0.966 23 R CB -0.565 29.701 30.300 -0.057 0.000 0.869 23 R HN 0.649 nan 8.270 nan 0.000 0.445 24 H N 0.102 119.167 119.070 -0.008 0.000 2.539 24 H HA 0.188 4.744 4.556 0.000 0.000 0.269 24 H C -0.006 175.316 175.328 -0.011 0.000 0.980 24 H CA -0.650 55.392 56.048 -0.010 0.000 1.152 24 H CB 0.291 30.049 29.762 -0.006 0.000 1.407 24 H HN 0.370 nan 8.280 nan 0.000 0.564 25 E N 1.596 121.850 120.200 0.091 0.000 2.384 25 E HA 0.076 4.426 4.350 0.000 0.000 0.266 25 E C 0.437 177.053 176.600 0.026 0.000 1.012 25 E CA -0.497 55.931 56.400 0.048 0.000 0.901 25 E CB 0.674 30.390 29.700 0.027 0.000 0.967 25 E HN 0.404 nan 8.360 nan 0.000 0.435 26 G N 2.573 111.383 108.800 0.016 0.000 2.353 26 G HA2 -0.059 3.901 3.960 0.000 0.000 0.239 26 G HA3 -0.059 3.901 3.960 0.000 0.000 0.239 26 G C 0.812 175.695 174.900 -0.029 0.000 1.295 26 G CA -0.380 44.714 45.100 -0.010 0.000 0.884 26 G HN 0.527 nan 8.290 nan 0.000 0.537 27 V N 3.094 122.947 119.914 -0.102 0.000 2.358 27 V HA -0.155 3.965 4.120 0.000 0.000 0.246 27 V C 2.811 178.863 176.094 -0.070 0.000 1.047 27 V CA 2.130 64.329 62.300 -0.170 0.000 1.035 27 V CB -0.315 31.222 31.823 -0.477 0.000 0.658 27 V HN 0.518 nan 8.190 nan 0.000 0.452 28 V N 1.582 121.467 119.914 -0.048 0.000 2.295 28 V HA -0.273 3.847 4.120 0.000 0.000 0.246 28 V C 2.568 178.743 176.094 0.134 0.000 1.049 28 V CA 2.468 64.808 62.300 0.067 0.000 1.024 28 V CB -1.038 30.818 31.823 0.056 0.000 0.648 28 V HN 0.881 nan 8.190 nan 0.000 0.447 29 E N 1.466 121.710 120.200 0.075 0.000 2.150 29 E HA -0.178 4.172 4.350 0.000 0.000 0.193 29 E C 2.088 178.737 176.600 0.082 0.000 0.985 29 E CA 1.428 57.872 56.400 0.073 0.000 0.814 29 E CB -0.348 29.380 29.700 0.047 0.000 0.752 29 E HN 0.511 nan 8.360 nan 0.000 0.466 30 A N 1.017 123.886 122.820 0.082 0.000 1.898 30 A HA -0.088 4.232 4.320 0.000 0.000 0.216 30 A C 1.966 179.629 177.584 0.132 0.000 1.181 30 A CA 1.063 53.152 52.037 0.086 0.000 0.620 30 A CB -0.854 18.184 19.000 0.062 0.000 0.819 30 A HN 0.420 nan 8.150 nan 0.000 0.442 31 F N 1.274 121.229 119.950 0.009 0.000 2.043 31 F HA -0.215 4.312 4.527 0.000 0.000 0.297 31 F C 2.231 178.050 175.800 0.031 0.000 1.121 31 F CA 2.350 60.367 58.000 0.027 0.000 1.199 31 F CB -0.530 38.492 39.000 0.035 0.000 0.968 31 F HN 0.388 nan 8.300 nan 0.000 0.478 32 E N 0.241 120.468 120.200 0.045 0.000 2.160 32 E HA -0.219 4.131 4.350 0.000 0.000 0.195 32 E C 1.225 177.770 176.600 -0.092 0.000 0.991 32 E CA 0.870 57.224 56.400 -0.075 0.000 0.810 32 E CB -0.223 29.495 29.700 0.031 0.000 0.742 32 E HN 0.349 nan 8.360 nan 0.000 0.466 36 K N 0.648 120.921 120.400 -0.212 0.000 2.147 36 K HA -0.097 4.223 4.320 0.000 0.000 0.205 36 K C 1.058 177.375 176.600 -0.472 0.000 1.049 36 K CA 1.852 57.918 56.287 -0.369 0.000 0.936 36 K CB 0.095 32.292 32.500 -0.505 0.000 0.722 36 K HN 0.279 nan 8.250 nan 0.000 0.446 37 Y N 0.410 120.676 120.300 -0.057 0.000 2.584 37 Y HA 0.252 4.802 4.550 0.000 0.000 0.254 37 Y C -0.495 175.380 175.900 -0.040 0.000 1.177 37 Y CA -0.411 57.665 58.100 -0.041 0.000 1.216 37 Y CB 0.568 39.008 38.460 -0.033 0.000 1.172 37 Y HN -0.092 nan 8.280 nan 0.000 0.529 38 K N 1.222 121.645 120.400 0.038 0.000 3.257 38 K HA -0.194 4.126 4.320 0.000 0.000 0.270 38 K C -0.516 176.102 176.600 0.030 0.000 0.984 38 K CA 0.797 57.093 56.287 0.014 0.000 0.739 38 K CB -2.244 30.263 32.500 0.011 0.000 1.351 38 K HN 0.533 nan 8.250 nan 0.000 0.463 39 I N -3.167 117.421 120.570 0.030 0.000 2.646 39 I HA 0.414 4.585 4.170 0.000 0.000 0.299 39 I C 1.025 177.150 176.117 0.014 0.000 1.036 39 I CA -0.708 60.608 61.300 0.027 0.000 1.074 39 I CB 2.267 40.290 38.000 0.037 0.000 1.258 39 I HN 0.063 nan 8.210 nan 0.000 0.430 40 S N 1.678 117.391 115.700 0.022 0.000 2.559 40 S HA 0.287 4.758 4.470 0.000 0.000 0.226 40 S C 0.471 175.099 174.600 0.047 0.000 1.000 40 S CA 0.243 58.463 58.200 0.033 0.000 0.948 40 S CB -0.334 62.885 63.200 0.032 0.000 0.870 40 S HN 0.978 nan 8.310 nan 0.000 0.497 41 S N 0.290 116.014 115.700 0.039 0.000 2.615 41 S HA 0.772 5.242 4.470 0.000 0.000 0.269 41 S C -1.954 172.665 174.600 0.032 0.000 1.161 41 S CA -0.775 57.450 58.200 0.042 0.000 0.817 41 S CB 1.599 64.820 63.200 0.035 0.000 1.131 41 S HN 0.352 nan 8.310 nan 0.000 0.467 42 L N 1.471 122.713 121.223 0.032 0.000 2.595 42 L HA 0.548 4.888 4.340 0.000 0.000 0.259 42 L C -2.870 174.010 176.870 0.017 0.000 1.033 42 L CA -1.235 53.619 54.840 0.023 0.000 0.901 42 L CB 1.589 43.667 42.059 0.032 0.000 1.151 42 L HN 0.526 nan 8.230 nan 0.000 0.453 43 P HA 0.101 nan 4.420 nan 0.000 0.264 43 P C -0.739 176.562 177.300 0.001 0.000 1.183 43 P CA 0.140 63.243 63.100 0.005 0.000 0.763 43 P CB 0.638 32.338 31.700 -0.000 0.000 0.807 44 V N 5.105 125.020 119.914 0.002 0.000 2.394 44 V HA 0.437 4.558 4.120 0.000 0.000 0.282 44 V C 0.564 176.651 176.094 -0.011 0.000 1.031 44 V CA -0.361 61.936 62.300 -0.004 0.000 0.881 44 V CB 0.751 32.574 31.823 -0.000 0.000 0.982 44 V HN 0.393 nan 8.190 nan 0.000 0.451 45 I N 1.176 121.734 120.570 -0.020 0.000 2.785 45 I HA 0.797 4.967 4.170 0.000 0.000 0.302 45 I C -0.362 175.733 176.117 -0.036 0.000 1.069 45 I CA -0.895 60.391 61.300 -0.023 0.000 1.045 45 I CB 2.169 40.156 38.000 -0.021 0.000 1.236 45 I HN 0.610 nan 8.210 nan 0.000 0.429 46 D N 2.263 122.643 120.400 -0.033 0.000 2.478 46 D HA 0.156 4.796 4.640 0.000 0.000 0.269 46 D C 0.293 176.568 176.300 -0.041 0.000 1.232 46 D CA -0.252 53.722 54.000 -0.043 0.000 1.059 46 D CB 0.397 41.177 40.800 -0.033 0.000 1.104 46 D HN 0.565 nan 8.370 nan 0.000 0.566 47 D N -1.069 119.306 120.400 -0.043 0.000 2.263 47 D HA -0.079 4.561 4.640 0.000 0.000 0.208 47 D C 0.536 176.821 176.300 -0.024 0.000 0.971 47 D CA 0.883 54.862 54.000 -0.035 0.000 0.867 47 D CB 0.004 40.783 40.800 -0.035 0.000 0.929 47 D HN 0.378 nan 8.370 nan 0.000 0.492 48 E N 0.345 120.533 120.200 -0.021 0.000 2.423 48 E HA 0.069 4.419 4.350 0.000 0.000 0.198 48 E C 0.185 176.777 176.600 -0.013 0.000 1.038 48 E CA -0.300 56.091 56.400 -0.014 0.000 1.011 48 E CB -0.515 29.178 29.700 -0.011 0.000 1.118 48 E HN 0.267 nan 8.360 nan 0.000 0.451 49 N N 1.157 119.848 118.700 -0.016 0.000 2.753 49 N HA -0.211 4.529 4.740 0.000 0.000 0.251 49 N C -0.033 175.472 175.510 -0.009 0.000 1.097 49 N CA 0.604 53.646 53.050 -0.013 0.000 0.786 49 N CB -0.348 38.132 38.487 -0.011 0.000 1.137 49 N HN 0.198 nan 8.380 nan 0.000 0.566 50 K N 0.831 121.225 120.400 -0.009 0.000 2.144 50 K HA 0.360 4.680 4.320 0.000 0.000 0.270 50 K C -0.061 176.536 176.600 -0.006 0.000 1.005 50 K CA -0.486 55.798 56.287 -0.005 0.000 0.932 50 K CB 1.228 33.725 32.500 -0.004 0.000 1.021 50 K HN -0.052 nan 8.250 nan 0.000 0.462 51 V N 6.273 126.187 119.914 -0.001 0.000 2.427 51 V HA 0.043 4.163 4.120 0.000 0.000 0.268 51 V C 0.978 177.073 176.094 0.001 0.000 1.046 51 V CA -0.248 62.053 62.300 0.000 0.000 0.970 51 V CB 0.891 32.718 31.823 0.006 0.000 1.001 51 V HN 0.744 nan 8.190 nan 0.000 0.476 52 I N 3.140 123.709 120.570 -0.001 0.000 3.708 52 I HA 0.406 4.576 4.170 0.000 0.000 0.302 52 I C 1.074 177.194 176.117 0.006 0.000 1.255 52 I CA 0.778 62.078 61.300 0.000 0.000 1.362 52 I CB -0.349 37.647 38.000 -0.006 0.000 1.100 52 I HN 0.734 nan 8.210 nan 0.000 0.434 53 G N 0.932 109.737 108.800 0.008 0.000 2.428 53 G HA2 0.565 4.525 3.960 0.000 0.000 0.304 53 G HA3 0.565 4.525 3.960 0.000 0.000 0.304 53 G C -1.849 173.060 174.900 0.015 0.000 1.303 53 G CA -0.367 44.741 45.100 0.014 0.000 0.825 53 G HN -0.031 nan 8.290 nan 0.000 0.484 54 I N -0.202 120.380 120.570 0.021 0.000 2.841 54 I HA 0.674 4.845 4.170 0.000 0.000 0.298 54 I C -0.896 175.242 176.117 0.034 0.000 1.304 54 I CA -1.103 60.211 61.300 0.025 0.000 1.019 54 I CB 2.219 40.233 38.000 0.024 0.000 1.282 54 I HN 0.892 nan 8.210 nan 0.000 0.432 55 V N 2.756 122.694 119.914 0.040 0.000 3.001 55 V HA 0.932 5.052 4.120 0.000 0.000 0.314 55 V C -0.597 175.540 176.094 0.071 0.000 1.099 55 V CA -0.051 62.283 62.300 0.058 0.000 0.989 55 V CB 1.794 33.650 31.823 0.055 0.000 1.040 55 V HN 0.863 nan 8.190 nan 0.000 0.434 56 T N -1.342 113.270 114.554 0.097 0.000 2.903 56 T HA 0.467 4.817 4.350 0.000 0.000 0.299 56 T C 0.940 175.744 174.700 0.174 0.000 1.093 56 T CA 0.170 62.336 62.100 0.109 0.000 1.002 56 T CB 1.397 70.317 68.868 0.087 0.000 1.127 56 T HN 1.329 nan 8.240 nan 0.000 0.488 57 T N -0.515 114.151 114.554 0.187 0.000 2.788 57 T HA -0.111 4.239 4.350 0.000 0.000 0.268 57 T C 1.899 176.794 174.700 0.325 0.000 1.044 57 T CA 1.826 64.122 62.100 0.327 0.000 1.139 57 T CB -1.322 67.665 68.868 0.199 0.000 0.867 57 T HN 0.713 nan 8.240 nan 0.000 0.454 58 T N 1.994 116.663 114.554 0.192 0.000 2.652 58 T HA -0.119 4.231 4.350 0.000 0.000 0.267 58 T C 1.696 176.489 174.700 0.155 0.000 1.039 58 T CA 1.723 63.911 62.100 0.146 0.000 1.153 58 T CB -0.608 68.307 68.868 0.078 0.000 0.863 58 T HN 0.377 nan 8.240 nan 0.000 0.428 59 D N 0.539 121.029 120.400 0.149 0.000 2.103 59 D HA 0.013 4.653 4.640 0.000 0.000 0.199 59 D C 2.147 178.572 176.300 0.209 0.000 0.978 59 D CA 0.416 54.521 54.000 0.175 0.000 0.829 59 D CB -0.246 40.638 40.800 0.140 0.000 0.981 59 D HN 0.172 nan 8.370 nan 0.000 0.464 60 I N 0.826 121.510 120.570 0.191 0.000 2.226 60 I HA -0.103 4.067 4.170 0.000 0.000 0.245 60 I C 2.531 178.629 176.117 -0.032 0.000 1.100 60 I CA 1.206 62.608 61.300 0.169 0.000 1.374 60 I CB -1.724 36.352 38.000 0.128 0.000 1.057 60 I HN 0.003 nan 8.210 nan 0.000 0.413 61 G N 0.064 108.814 108.800 -0.083 0.000 2.476 61 G HA2 -0.358 3.603 3.960 0.000 0.000 0.218 61 G HA3 -0.358 3.603 3.960 0.000 0.000 0.218 61 G C 1.784 176.658 174.900 -0.043 0.000 1.164 61 G CA 1.042 46.026 45.100 -0.193 0.000 0.768 61 G HN 0.374 nan 8.290 nan 0.000 0.560 62 Y N 2.346 122.612 120.300 -0.056 0.000 2.097 62 Y HA -0.139 4.411 4.550 -0.000 0.000 0.282 62 Y C 2.597 178.423 175.900 -0.124 0.000 1.152 62 Y CA 2.046 60.110 58.100 -0.060 0.000 1.136 62 Y CB -0.310 38.135 38.460 -0.025 0.000 0.975 62 Y HN 0.168 nan 8.280 nan 0.000 0.498 63 N N 0.106 118.665 118.700 -0.236 0.000 2.396 63 N HA -0.125 4.615 4.740 0.000 0.000 0.180 63 N C 1.770 176.913 175.510 -0.612 0.000 1.028 63 N CA 1.066 53.792 53.050 -0.541 0.000 0.893 63 N CB -0.351 37.773 38.487 -0.605 0.000 0.967 63 N HN 0.371 nan 8.380 nan 0.000 0.440 64 L N 0.653 121.670 121.223 -0.343 0.000 2.034 64 L HA 0.073 4.413 4.340 0.000 0.000 0.203 64 L C 1.946 178.687 176.870 -0.216 0.000 1.074 64 L CA 0.930 55.633 54.840 -0.228 0.000 0.748 64 L CB -0.528 41.371 42.059 -0.267 0.000 0.905 64 L HN -0.078 nan 8.230 nan 0.000 0.439 65 I N -0.338 120.114 120.570 -0.197 0.000 2.454 65 I HA -0.218 3.952 4.170 0.000 0.000 0.254 65 I C 2.198 178.217 176.117 -0.163 0.000 1.156 65 I CA 1.251 62.471 61.300 -0.134 0.000 1.433 65 I CB -0.341 37.616 38.000 -0.072 0.000 1.082 65 I HN 0.178 nan 8.210 nan 0.000 0.432 66 R N 0.535 120.880 120.500 -0.258 0.000 2.319 66 R HA 0.010 4.350 4.340 0.000 0.000 0.204 66 R C -0.501 175.658 176.300 -0.235 0.000 0.954 66 R CA 0.100 56.038 56.100 -0.270 0.000 1.066 66 R CB -0.227 29.822 30.300 -0.418 0.000 0.991 66 R HN 0.229 nan 8.270 nan 0.000 0.486 67 D N 1.000 121.271 120.400 -0.215 0.000 3.508 67 D HA -0.159 4.481 4.640 0.000 0.000 0.232 67 D C -0.147 176.023 176.300 -0.216 0.000 1.131 67 D CA 1.155 55.051 54.000 -0.173 0.000 1.040 67 D CB -0.448 40.286 40.800 -0.110 0.000 0.879 67 D HN 0.239 nan 8.370 nan 0.000 0.407 68 K N 0.185 120.393 120.400 -0.319 0.000 2.603 68 K HA 0.101 4.421 4.320 0.000 0.000 0.195 68 K C -0.833 175.577 176.600 -0.317 0.000 1.213 68 K CA -0.198 55.880 56.287 -0.348 0.000 1.084 68 K CB 0.904 33.128 32.500 -0.460 0.000 0.981 68 K HN 0.159 nan 8.250 nan 0.000 0.577 69 Y N 0.031 120.289 120.300 -0.071 0.000 2.462 69 Y HA 0.366 4.916 4.550 0.000 0.000 0.346 69 Y C 0.612 176.487 175.900 -0.042 0.000 0.976 69 Y CA -1.806 56.261 58.100 -0.055 0.000 1.044 69 Y CB 1.676 40.096 38.460 -0.066 0.000 1.230 69 Y HN -0.059 nan 8.280 nan 0.000 0.455 70 T N -1.345 113.298 114.554 0.149 0.000 2.923 70 T HA 0.348 4.698 4.350 0.000 0.000 0.281 70 T C 0.677 175.407 174.700 0.050 0.000 0.995 70 T CA -0.645 61.498 62.100 0.071 0.000 0.985 70 T CB 0.942 69.835 68.868 0.041 0.000 1.114 70 T HN 0.441 nan 8.240 nan 0.000 0.548 71 L N 0.708 121.949 121.223 0.031 0.000 2.362 71 L HA 0.108 4.449 4.340 0.000 0.000 0.219 71 L C 2.432 179.306 176.870 0.006 0.000 1.134 71 L CA 1.540 56.391 54.840 0.019 0.000 0.807 71 L CB -0.949 41.121 42.059 0.019 0.000 0.927 71 L HN 0.808 nan 8.230 nan 0.000 0.447 72 E N -1.105 119.099 120.200 0.006 0.000 2.015 72 E HA -0.093 4.257 4.350 0.000 0.000 0.191 72 E C 0.764 177.354 176.600 -0.016 0.000 0.991 72 E CA 1.105 57.503 56.400 -0.004 0.000 0.802 72 E CB -0.541 29.156 29.700 -0.004 0.000 0.759 72 E HN 0.476 nan 8.360 nan 0.000 0.447 73 T N 1.315 115.862 114.554 -0.012 0.000 2.822 73 T HA 0.031 4.381 4.350 0.000 0.000 0.288 73 T C 0.419 175.070 174.700 -0.081 0.000 0.991 73 T CA -0.005 62.075 62.100 -0.033 0.000 1.176 73 T CB 0.383 69.253 68.868 0.004 0.000 0.951 73 T HN 0.198 nan 8.240 nan 0.000 0.526 74 T N 1.378 115.899 114.554 -0.055 0.000 2.862 74 T HA 0.403 4.753 4.350 0.000 0.000 0.276 74 T C 1.733 176.400 174.700 -0.054 0.000 0.974 74 T CA -1.236 60.841 62.100 -0.037 0.000 0.966 74 T CB 0.547 69.421 68.868 0.012 0.000 1.072 74 T HN 0.369 nan 8.240 nan 0.000 0.538 75 I N 1.084 121.640 120.570 -0.022 0.000 2.163 75 I HA -0.103 4.068 4.170 0.000 0.000 0.243 75 I C 2.912 179.033 176.117 0.007 0.000 1.085 75 I CA 2.089 63.378 61.300 -0.018 0.000 1.347 75 I CB -2.204 35.798 38.000 0.004 0.000 1.044 75 I HN 0.971 nan 8.210 nan 0.000 0.408 76 G N 1.185 110.012 108.800 0.044 0.000 2.513 76 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 76 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 76 G C 1.274 176.195 174.900 0.036 0.000 1.160 76 G CA 1.093 46.227 45.100 0.057 0.000 0.767 76 G HN 0.398 nan 8.290 nan 0.000 0.571 77 D N 0.006 120.421 120.400 0.023 0.000 2.309 77 D HA -0.022 4.618 4.640 0.000 0.000 0.212 77 D C 1.636 177.959 176.300 0.038 0.000 0.968 77 D CA 1.144 55.158 54.000 0.024 0.000 0.882 77 D CB 0.080 40.889 40.800 0.016 0.000 0.918 77 D HN 0.394 nan 8.370 nan 0.000 0.503 81 K N 1.279 121.693 120.400 0.023 0.000 2.444 81 K HA 0.109 4.430 4.320 0.000 0.000 0.193 81 K C -0.167 176.443 176.600 0.016 0.000 1.024 81 K CA 0.447 56.745 56.287 0.019 0.000 1.077 81 K CB 0.149 32.660 32.500 0.018 0.000 0.833 81 K HN 0.483 nan 8.250 nan 0.000 0.517 82 D N 0.478 120.888 120.400 0.017 0.000 2.463 82 D HA 0.004 4.644 4.640 0.000 0.000 0.224 82 D C -0.241 176.067 176.300 0.014 0.000 1.174 82 D CA -0.084 53.924 54.000 0.014 0.000 0.829 82 D CB 0.554 41.363 40.800 0.014 0.000 0.993 82 D HN -0.136 nan 8.370 nan 0.000 0.497 83 V N 0.926 120.848 119.914 0.015 0.000 2.953 83 V HA -0.076 4.044 4.120 0.000 0.000 0.304 83 V C 0.172 176.274 176.094 0.013 0.000 1.138 83 V CA 0.501 62.810 62.300 0.015 0.000 1.266 83 V CB 0.430 32.262 31.823 0.015 0.000 0.923 83 V HN 0.092 nan 8.190 nan 0.000 0.505 84 I N 6.147 126.726 120.570 0.014 0.000 2.389 84 I HA 0.469 4.639 4.170 0.000 0.000 0.288 84 I C 0.271 176.397 176.117 0.016 0.000 0.999 84 I CA -0.067 61.242 61.300 0.014 0.000 1.129 84 I CB 2.018 40.026 38.000 0.014 0.000 1.288 84 I HN 0.888 nan 8.210 nan 0.000 0.444 85 T N 4.174 118.739 114.554 0.018 0.000 2.883 85 T HA 0.740 5.090 4.350 0.000 0.000 0.284 85 T C -0.591 174.128 174.700 0.032 0.000 1.041 85 T CA -0.768 61.347 62.100 0.024 0.000 1.007 85 T CB 2.148 71.032 68.868 0.027 0.000 1.220 85 T HN 0.433 nan 8.240 nan 0.000 0.552 86 I N -0.275 120.321 120.570 0.042 0.000 2.865 86 I HA 0.391 4.561 4.170 0.000 0.000 0.302 86 I C -0.570 175.607 176.117 0.100 0.000 1.140 86 I CA -1.158 60.179 61.300 0.061 0.000 1.021 86 I CB 2.246 40.271 38.000 0.041 0.000 1.233 86 I HN 0.887 nan 8.210 nan 0.000 0.427 87 H N 5.006 124.075 119.070 -0.001 0.000 2.562 87 H HA 0.127 4.683 4.556 0.000 0.000 0.352 87 H C 0.487 175.813 175.328 -0.002 0.000 1.125 87 H CA 0.090 56.137 56.048 -0.002 0.000 1.379 87 H CB 1.444 31.205 29.762 -0.001 0.000 1.464 87 H HN 0.743 nan 8.280 nan 0.000 0.563 88 E N 2.308 122.290 120.200 -0.363 0.000 2.268 88 E HA -0.170 4.180 4.350 0.000 0.000 0.195 88 E C 0.388 176.816 176.600 -0.286 0.000 0.995 88 E CA 1.185 57.424 56.400 -0.268 0.000 0.836 88 E CB 0.154 29.726 29.700 -0.213 0.000 0.763 88 E HN 0.567 nan 8.360 nan 0.000 0.491 89 D N 1.089 121.191 120.400 -0.496 0.000 2.347 89 D HA 0.162 4.802 4.640 0.000 0.000 0.213 89 D C 0.515 176.783 176.300 -0.053 0.000 0.985 89 D CA 0.638 54.502 54.000 -0.226 0.000 0.879 89 D CB 0.094 40.788 40.800 -0.177 0.000 0.919 89 D HN 0.341 nan 8.370 nan 0.000 0.526 90 A N 0.450 123.264 122.820 -0.010 0.000 2.409 90 A HA 0.365 4.685 4.320 0.000 0.000 0.246 90 A C 0.844 178.432 177.584 0.006 0.000 1.099 90 A CA -0.091 51.968 52.037 0.036 0.000 0.789 90 A CB 0.194 19.229 19.000 0.059 0.000 1.053 90 A HN 0.201 nan 8.150 nan 0.000 0.503 91 S N -0.149 115.559 115.700 0.013 0.000 2.672 91 S HA 0.434 4.904 4.470 0.000 0.000 0.276 91 S C 1.023 175.626 174.600 0.004 0.000 1.207 91 S CA -0.618 57.585 58.200 0.005 0.000 1.002 91 S CB 0.525 63.730 63.200 0.007 0.000 0.998 91 S HN 0.441 nan 8.310 nan 0.000 0.542 92 I N 1.112 121.682 120.570 0.001 0.000 2.264 92 I HA -0.136 4.034 4.170 0.000 0.000 0.248 92 I C 2.291 178.410 176.117 0.004 0.000 1.111 92 I CA 1.038 62.338 61.300 0.001 0.000 1.382 92 I CB -1.664 36.336 38.000 -0.001 0.000 1.060 92 I HN 0.699 nan 8.210 nan 0.000 0.418 93 L N 0.184 121.409 121.223 0.005 0.000 2.013 93 L HA -0.251 4.089 4.340 0.000 0.000 0.212 93 L C 2.497 179.372 176.870 0.008 0.000 1.073 93 L CA 1.631 56.475 54.840 0.006 0.000 0.753 93 L CB -0.537 41.525 42.059 0.006 0.000 0.890 93 L HN 0.338 nan 8.230 nan 0.000 0.432 94 E N -0.260 119.946 120.200 0.011 0.000 2.150 94 E HA -0.176 4.174 4.350 0.000 0.000 0.193 94 E C 2.241 178.850 176.600 0.014 0.000 0.985 94 E CA 0.963 57.371 56.400 0.014 0.000 0.814 94 E CB -0.098 29.615 29.700 0.021 0.000 0.752 94 E HN 0.506 nan 8.360 nan 0.000 0.466 95 A N 1.570 124.397 122.820 0.012 0.000 1.858 95 A HA -0.178 4.143 4.320 0.000 0.000 0.216 95 A C 2.206 179.795 177.584 0.008 0.000 1.190 95 A CA 1.092 53.135 52.037 0.010 0.000 0.617 95 A CB -0.644 18.360 19.000 0.007 0.000 0.827 95 A HN 0.125 nan 8.150 nan 0.000 0.443 96 I N -0.451 120.123 120.570 0.007 0.000 2.208 96 I HA -0.314 3.856 4.170 0.000 0.000 0.245 96 I C 2.470 178.591 176.117 0.006 0.000 1.097 96 I CA 1.812 63.115 61.300 0.005 0.000 1.363 96 I CB -0.282 37.721 38.000 0.004 0.000 1.051 96 I HN 0.328 nan 8.210 nan 0.000 0.413 97 K N 0.415 120.819 120.400 0.007 0.000 2.103 97 K HA -0.085 4.235 4.320 0.000 0.000 0.204 97 K C 1.295 177.899 176.600 0.007 0.000 1.052 97 K CA 0.597 56.888 56.287 0.007 0.000 0.945 97 K CB -0.052 32.453 32.500 0.007 0.000 0.722 97 K HN 0.167 nan 8.250 nan 0.000 0.443 110 N N 3.325 122.031 118.700 0.011 0.000 2.299 110 N HA 0.044 4.785 4.740 0.000 0.000 0.187 110 N C -0.244 175.273 175.510 0.011 0.000 1.099 110 N CA 0.078 53.134 53.050 0.010 0.000 0.867 110 N CB 0.304 38.798 38.487 0.012 0.000 0.974 110 N HN 0.739 nan 8.380 nan 0.000 0.477 111 Q N 0.650 120.458 119.800 0.013 0.000 2.359 111 Q HA 0.367 4.707 4.340 0.000 0.000 0.274 111 Q C -1.467 174.540 176.000 0.012 0.000 1.074 111 Q CA -0.464 55.346 55.803 0.012 0.000 0.810 111 Q CB 1.790 30.536 28.738 0.014 0.000 1.342 111 Q HN 0.022 nan 8.270 nan 0.000 0.427 112 L N 2.863 124.092 121.223 0.010 0.000 2.356 112 L HA 0.486 4.826 4.340 0.000 0.000 0.277 112 L C -2.413 174.463 176.870 0.010 0.000 0.996 112 L CA -2.056 52.791 54.840 0.012 0.000 0.822 112 L CB 2.595 44.661 42.059 0.012 0.000 1.256 112 L HN 0.404 nan 8.230 nan 0.000 0.413 113 P HA 0.103 nan 4.420 nan 0.000 0.276 113 P C -0.755 176.553 177.300 0.013 0.000 1.230 113 P CA -0.209 62.897 63.100 0.010 0.000 0.776 113 P CB 1.005 32.711 31.700 0.011 0.000 0.888 114 V N 4.605 124.524 119.914 0.008 0.000 2.427 114 V HA 0.388 4.508 4.120 0.000 0.000 0.286 114 V C 0.595 176.698 176.094 0.015 0.000 1.034 114 V CA -0.548 61.757 62.300 0.009 0.000 0.893 114 V CB 1.466 33.284 31.823 -0.008 0.000 0.982 114 V HN 0.400 nan 8.190 nan 0.000 0.452 115 V N 1.165 121.102 119.914 0.039 0.000 2.815 115 V HA 0.789 4.909 4.120 0.000 0.000 0.314 115 V C -0.207 175.941 176.094 0.091 0.000 1.064 115 V CA -0.822 61.511 62.300 0.055 0.000 0.952 115 V CB 1.888 33.750 31.823 0.065 0.000 1.020 115 V HN 0.833 nan 8.190 nan 0.000 0.439 116 D N 1.929 122.377 120.400 0.080 0.000 2.453 116 D HA 0.134 4.774 4.640 0.000 0.000 0.282 116 D C 1.123 177.574 176.300 0.253 0.000 1.222 116 D CA 0.012 54.071 54.000 0.099 0.000 1.079 116 D CB 0.455 41.277 40.800 0.037 0.000 1.128 116 D HN 0.735 nan 8.370 nan 0.000 0.568 117 K N -1.153 119.400 120.400 0.254 0.000 2.288 117 K HA -0.046 4.274 4.320 0.000 0.000 0.201 117 K C 0.336 176.977 176.600 0.068 0.000 1.048 117 K CA 0.668 57.086 56.287 0.219 0.000 0.956 117 K CB -0.084 32.528 32.500 0.188 0.000 0.746 117 K HN 0.192 nan 8.250 nan 0.000 0.461 118 N N 1.365 120.101 118.700 0.060 0.000 2.320 118 N HA 0.063 4.803 4.740 0.000 0.000 0.237 118 N C -0.818 174.705 175.510 0.022 0.000 1.129 118 N CA 0.123 53.190 53.050 0.028 0.000 0.854 118 N CB 0.308 38.808 38.487 0.021 0.000 1.083 118 N HN 0.290 nan 8.380 nan 0.000 0.504 119 N N -0.295 118.425 118.700 0.032 0.000 2.815 119 N HA -0.183 4.557 4.740 0.000 0.000 0.247 119 N C -0.795 174.729 175.510 0.023 0.000 1.030 119 N CA 0.961 54.027 53.050 0.026 0.000 0.881 119 N CB -0.270 38.222 38.487 0.009 0.000 1.134 119 N HN 0.199 nan 8.380 nan 0.000 0.582 120 K N 1.004 121.418 120.400 0.024 0.000 2.174 120 K HA 0.275 4.595 4.320 0.000 0.000 0.275 120 K C 0.051 176.659 176.600 0.014 0.000 1.015 120 K CA -0.651 55.644 56.287 0.013 0.000 0.933 120 K CB 1.455 33.960 32.500 0.009 0.000 1.025 120 K HN 0.097 nan 8.250 nan 0.000 0.463 121 L N 2.742 123.968 121.223 0.005 0.000 2.410 121 L HA 0.020 4.360 4.340 0.000 0.000 0.273 121 L C 0.589 177.457 176.870 -0.004 0.000 1.152 121 L CA 0.432 55.273 54.840 0.002 0.000 0.855 121 L CB 1.038 43.095 42.059 -0.003 0.000 1.129 121 L HN 0.513 nan 8.230 nan 0.000 0.463 122 V N 3.933 123.844 119.914 -0.006 0.000 3.480 122 V HA 0.667 4.787 4.120 0.000 0.000 0.263 122 V C 0.580 176.664 176.094 -0.017 0.000 1.442 122 V CA 0.747 63.039 62.300 -0.013 0.000 1.053 122 V CB 0.517 32.330 31.823 -0.017 0.000 0.846 122 V HN 1.032 nan 8.190 nan 0.000 0.440 123 G N -0.366 108.426 108.800 -0.014 0.000 2.341 123 G HA2 0.441 4.401 3.960 0.000 0.000 0.299 123 G HA3 0.441 4.401 3.960 0.000 0.000 0.299 123 G C -2.028 172.867 174.900 -0.009 0.000 1.274 123 G CA -0.447 44.645 45.100 -0.014 0.000 0.853 123 G HN 0.034 nan 8.290 nan 0.000 0.493 124 I N 0.599 121.164 120.570 -0.008 0.000 2.533 124 I HA 0.485 4.655 4.170 0.000 0.000 0.290 124 I C -0.850 175.265 176.117 -0.003 0.000 1.056 124 I CA -0.771 60.527 61.300 -0.003 0.000 1.057 124 I CB 2.307 40.306 38.000 -0.001 0.000 1.240 124 I HN 0.510 nan 8.210 nan 0.000 0.423 125 I N 6.146 126.715 120.570 -0.001 0.000 2.336 125 I HA 0.373 4.543 4.170 0.000 0.000 0.292 125 I C 0.222 176.340 176.117 0.002 0.000 0.991 125 I CA 0.187 61.486 61.300 -0.001 0.000 1.227 125 I CB 1.021 39.020 38.000 -0.002 0.000 1.366 125 I HN 0.696 nan 8.210 nan 0.000 0.466 126 S N 3.780 119.481 115.700 0.002 0.000 2.718 126 S HA 0.381 4.851 4.470 0.000 0.000 0.300 126 S C 0.571 175.173 174.600 0.004 0.000 1.117 126 S CA -0.642 57.560 58.200 0.004 0.000 1.002 126 S CB 1.645 64.848 63.200 0.005 0.000 1.092 126 S HN 0.660 nan 8.310 nan 0.000 0.542 127 D N 1.528 121.931 120.400 0.005 0.000 2.133 127 D HA -0.012 4.629 4.640 0.000 0.000 0.195 127 D C 2.095 178.397 176.300 0.003 0.000 0.997 127 D CA 2.018 56.020 54.000 0.004 0.000 0.840 127 D CB -1.008 39.795 40.800 0.005 0.000 0.947 127 D HN 0.770 nan 8.370 nan 0.000 0.452 128 G N 0.809 109.611 108.800 0.003 0.000 2.446 128 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 128 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 128 G C 1.332 176.233 174.900 0.001 0.000 1.168 128 G CA 0.978 46.080 45.100 0.003 0.000 0.771 128 G HN 0.170 nan 8.290 nan 0.000 0.551 129 D N 0.679 121.079 120.400 0.001 0.000 2.123 129 D HA -0.107 4.533 4.640 0.000 0.000 0.196 129 D C 2.549 178.848 176.300 -0.001 0.000 0.992 129 D CA 0.763 54.762 54.000 -0.001 0.000 0.833 129 D CB -0.153 40.646 40.800 -0.002 0.000 0.954 129 D HN 0.388 nan 8.370 nan 0.000 0.455 130 I N 0.821 121.390 120.570 -0.000 0.000 2.252 130 I HA -0.210 3.960 4.170 0.000 0.000 0.245 130 I C 2.358 178.475 176.117 -0.000 0.000 1.102 130 I CA 0.389 61.689 61.300 -0.000 0.000 1.385 130 I CB -0.061 37.940 38.000 0.001 0.000 1.064 130 I HN -0.032 nan 8.210 nan 0.000 0.414 131 I N 0.773 121.343 120.570 0.001 0.000 2.127 131 I HA -0.319 3.851 4.170 0.000 0.000 0.241 131 I C 2.665 178.782 176.117 -0.000 0.000 1.075 131 I CA 1.561 62.861 61.300 0.001 0.000 1.334 131 I CB -1.257 36.744 38.000 0.001 0.000 1.040 131 I HN 0.311 nan 8.210 nan 0.000 0.405 132 R N 0.373 120.873 120.500 -0.000 0.000 2.133 132 R HA -0.215 4.126 4.340 0.000 0.000 0.247 132 R C 2.173 178.472 176.300 -0.001 0.000 1.151 132 R CA 2.390 58.490 56.100 -0.001 0.000 0.971 132 R CB -0.167 30.132 30.300 -0.001 0.000 0.866 132 R HN 0.361 nan 8.270 nan 0.000 0.447 133 T N 0.504 115.057 114.554 -0.002 0.000 2.857 133 T HA -0.010 4.340 4.350 0.000 0.000 0.266 133 T C 1.773 176.472 174.700 -0.002 0.000 1.048 133 T CA 1.165 63.264 62.100 -0.002 0.000 1.139 133 T CB -0.011 68.856 68.868 -0.003 0.000 0.874 133 T HN 0.213 nan 8.240 nan 0.000 0.455 134 I N 0.914 121.483 120.570 -0.001 0.000 2.439 134 I HA -0.100 4.070 4.170 0.000 0.000 0.251 134 I C 2.709 178.825 176.117 -0.001 0.000 1.139 134 I CA 0.612 61.912 61.300 -0.001 0.000 1.438 134 I CB -0.298 37.702 38.000 -0.000 0.000 1.085 134 I HN 0.205 nan 8.210 nan 0.000 0.427 135 S N 0.926 116.625 115.700 -0.001 0.000 2.383 135 S HA -0.193 4.277 4.470 0.000 0.000 0.229 135 S C 1.918 176.517 174.600 -0.001 0.000 1.030 135 S CA 1.475 59.675 58.200 -0.001 0.000 1.002 135 S CB -0.132 63.068 63.200 -0.000 0.000 0.829 135 S HN 0.345 nan 8.310 nan 0.000 0.467 136 K N 0.005 120.404 120.400 -0.001 0.000 2.504 136 K HA 0.147 4.467 4.320 0.000 0.000 0.195 136 K C 0.429 177.028 176.600 -0.001 0.000 1.036 136 K CA 0.337 56.623 56.287 -0.002 0.000 0.984 136 K CB -0.006 32.492 32.500 -0.002 0.000 0.788 136 K HN 0.440 nan 8.250 nan 0.000 0.488 137 I N 0.000 120.569 120.570 -0.001 0.000 2.984 137 I HA 0.000 4.170 4.170 0.000 0.000 0.288 137 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 137 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 137 I HN 0.000 nan 8.210 nan 0.000 0.494