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 1iwb_1_M DATA FIRST_RESID 37 DATA SEQUENCE SARVSDYPLA NKHPEWVKTA TNKTLDDFTL ENVLSNKVTA QDMRITPETL DATA SEQUENCE RLQASIAKDA GRDRLAMNFE RAAELTAVPD DRILEIYNAL RPYRSTKEEL DATA SEQUENCE LAIADDLESR YQAKICAAFV REAATLYVER KKLKGDD 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.622 174.600 0.036 0.000 1.055 37 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 37 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 38 A N 5.287 128.154 122.820 0.078 0.000 2.565 38 A HA 0.574 4.894 4.320 -0.000 0.000 0.237 38 A C 0.449 178.138 177.584 0.175 0.000 1.053 38 A CA 0.300 52.477 52.037 0.233 0.000 0.755 38 A CB 0.111 19.298 19.000 0.311 0.000 0.980 38 A HN 0.739 nan 8.150 nan 0.000 0.506 39 R N 1.591 122.206 120.500 0.191 0.000 2.939 39 R HA 0.430 4.770 4.340 -0.000 0.000 0.254 39 R C 1.181 177.565 176.300 0.141 0.000 1.123 39 R CA -0.942 55.239 56.100 0.134 0.000 1.020 39 R CB 0.190 30.556 30.300 0.110 0.000 1.206 39 R HN 0.388 nan 8.270 nan 0.000 0.491 40 V N 1.033 121.001 119.914 0.090 0.000 2.568 40 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 40 V C 1.970 178.139 176.094 0.125 0.000 1.072 40 V CA 2.533 64.881 62.300 0.079 0.000 1.084 40 V CB -0.707 31.129 31.823 0.021 0.000 0.676 40 V HN 0.852 nan 8.190 nan 0.000 0.469 41 S N -0.792 114.974 115.700 0.110 0.000 2.607 41 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 41 S C 1.129 175.800 174.600 0.117 0.000 0.969 41 S CA 0.810 59.069 58.200 0.099 0.000 0.927 41 S CB -0.264 62.985 63.200 0.081 0.000 0.772 41 S HN 0.651 nan 8.310 nan 0.000 0.533 42 D N -0.111 120.392 120.400 0.170 0.000 2.349 42 D HA 0.148 4.788 4.640 -0.000 0.000 0.214 42 D C -0.331 176.045 176.300 0.127 0.000 1.063 42 D CA 0.036 54.143 54.000 0.179 0.000 0.847 42 D CB 0.058 40.966 40.800 0.181 0.000 0.933 42 D HN 0.541 nan 8.370 nan 0.000 0.513 43 Y N 2.080 122.388 120.300 0.014 0.000 2.361 43 Y HA 0.365 4.915 4.550 -0.000 0.000 0.332 43 Y C -2.428 173.451 175.900 -0.035 0.000 1.101 43 Y CA -2.387 55.712 58.100 -0.001 0.000 1.137 43 Y CB 1.338 39.815 38.460 0.029 0.000 1.207 43 Y HN -0.227 nan 8.280 nan 0.000 0.463 44 P HA 0.176 nan 4.420 nan 0.000 0.279 44 P C 0.477 177.528 177.300 -0.415 0.000 1.239 44 P CA -0.102 62.449 63.100 -0.916 0.000 0.789 44 P CB 1.173 32.409 31.700 -0.774 0.000 0.933 45 L N 1.794 122.833 121.223 -0.307 0.000 2.046 45 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 45 L C 2.390 179.148 176.870 -0.186 0.000 1.077 45 L CA 2.003 56.747 54.840 -0.160 0.000 0.747 45 L CB -0.996 41.047 42.059 -0.027 0.000 0.896 45 L HN 0.438 nan 8.230 nan 0.000 0.432 46 A N 0.369 123.076 122.820 -0.187 0.000 1.948 46 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 46 A C 1.958 179.446 177.584 -0.161 0.000 1.177 46 A CA 2.408 54.356 52.037 -0.147 0.000 0.636 46 A CB -0.523 18.392 19.000 -0.142 0.000 0.815 46 A HN 0.479 nan 8.150 nan 0.000 0.449 47 N N -0.853 117.725 118.700 -0.205 0.000 2.368 47 N HA 0.012 4.752 4.740 -0.000 0.000 0.178 47 N C 1.608 176.958 175.510 -0.266 0.000 1.021 47 N CA 1.138 54.069 53.050 -0.199 0.000 0.875 47 N CB -0.035 38.343 38.487 -0.183 0.000 1.020 47 N HN 0.387 nan 8.380 nan 0.000 0.433 48 K N -0.211 119.973 120.400 -0.360 0.000 2.168 48 K HA 0.134 4.454 4.320 -0.000 0.000 0.201 48 K C -0.018 176.034 176.600 -0.914 0.000 1.049 48 K CA 0.878 56.795 56.287 -0.616 0.000 0.974 48 K CB 0.190 32.294 32.500 -0.661 0.000 0.792 48 K HN 0.364 nan 8.250 nan 0.000 0.463 49 H N 0.469 119.260 119.070 -0.466 0.000 2.712 49 H HA 0.172 4.728 4.556 -0.000 0.000 0.226 49 H C -2.062 173.056 175.328 -0.349 0.000 1.422 49 H CA -1.342 54.320 56.048 -0.643 0.000 1.270 49 H CB 1.104 29.854 29.762 -1.686 0.000 1.891 49 H HN -0.019 nan 8.280 nan 0.000 0.518 50 P HA -0.198 nan 4.420 nan 0.000 0.219 50 P C 1.555 178.892 177.300 0.062 0.000 1.146 50 P CA 1.170 64.254 63.100 -0.026 0.000 0.808 50 P CB 0.409 32.085 31.700 -0.039 0.000 0.779 51 E N -0.619 119.631 120.200 0.083 0.000 2.204 51 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 51 E C 1.476 178.254 176.600 0.297 0.000 0.990 51 E CA 1.023 57.522 56.400 0.165 0.000 0.821 51 E CB -1.204 28.597 29.700 0.169 0.000 0.750 51 E HN 0.245 nan 8.360 nan 0.000 0.477 52 W N 1.678 123.013 121.300 0.059 0.000 2.525 52 W HA 0.044 4.704 4.660 -0.000 0.000 0.259 52 W C 0.727 177.258 176.519 0.019 0.000 1.253 52 W CA -0.052 57.309 57.345 0.028 0.000 1.262 52 W CB -0.489 28.980 29.460 0.015 0.000 1.122 52 W HN -0.182 nan 8.180 nan 0.000 0.607 53 V N 2.480 122.534 119.914 0.234 0.000 2.304 53 V HA 0.207 4.327 4.120 -0.000 0.000 0.262 53 V C 0.390 176.554 176.094 0.116 0.000 1.061 53 V CA -0.638 61.744 62.300 0.136 0.000 0.872 53 V CB 0.256 32.126 31.823 0.078 0.000 1.077 53 V HN -0.203 nan 8.190 nan 0.000 0.480 54 K N 2.907 123.368 120.400 0.103 0.000 2.385 54 K HA 0.578 4.898 4.320 -0.000 0.000 0.248 54 K C 0.089 176.741 176.600 0.087 0.000 0.955 54 K CA -0.434 55.913 56.287 0.101 0.000 0.816 54 K CB 2.577 35.128 32.500 0.086 0.000 1.250 54 K HN 0.640 nan 8.250 nan 0.000 0.434 55 T N -1.036 113.583 114.554 0.109 0.000 2.828 55 T HA 0.352 4.702 4.350 -0.000 0.000 0.290 55 T C 0.524 175.260 174.700 0.060 0.000 1.019 55 T CA -0.613 61.547 62.100 0.100 0.000 1.031 55 T CB 1.038 69.991 68.868 0.141 0.000 1.001 55 T HN 0.508 nan 8.240 nan 0.000 0.531 56 A N 1.247 124.096 122.820 0.048 0.000 3.026 56 A HA 0.508 4.828 4.320 -0.000 0.000 0.272 56 A C 1.031 178.632 177.584 0.029 0.000 1.782 56 A CA -0.242 51.814 52.037 0.032 0.000 1.451 56 A CB -1.338 17.677 19.000 0.026 0.000 1.081 56 A HN 1.010 nan 8.150 nan 0.000 0.611 57 T N 0.252 114.822 114.554 0.027 0.000 4.652 57 T HA -0.037 4.313 4.350 -0.000 0.000 0.302 57 T C 0.856 175.563 174.700 0.011 0.000 0.954 57 T CA 0.444 62.554 62.100 0.017 0.000 0.592 57 T CB -0.743 68.136 68.868 0.019 0.000 0.956 57 T HN 1.280 nan 8.240 nan 0.000 0.686 58 N N 0.067 118.780 118.700 0.022 0.000 2.967 58 N HA -0.184 4.556 4.740 -0.000 0.000 0.212 58 N C -0.357 175.166 175.510 0.022 0.000 0.884 58 N CA 1.437 54.500 53.050 0.021 0.000 1.030 58 N CB -1.205 37.288 38.487 0.009 0.000 1.018 58 N HN 0.253 nan 8.380 nan 0.000 0.596 59 K N 1.964 122.372 120.400 0.012 0.000 2.397 59 K HA 0.314 4.634 4.320 -0.000 0.000 0.265 59 K C 0.584 177.218 176.600 0.057 0.000 0.982 59 K CA 0.844 57.122 56.287 -0.015 0.000 0.931 59 K CB 0.339 32.778 32.500 -0.102 0.000 0.943 59 K HN 0.438 nan 8.250 nan 0.000 0.501 60 T N -0.306 114.278 114.554 0.051 0.000 2.910 60 T HA 0.366 4.716 4.350 -0.000 0.000 0.287 60 T C 1.647 176.491 174.700 0.240 0.000 1.050 60 T CA -0.957 61.218 62.100 0.124 0.000 1.011 60 T CB 0.820 69.732 68.868 0.074 0.000 1.195 60 T HN 0.325 nan 8.240 nan 0.000 0.540 61 L N 0.732 122.091 121.223 0.227 0.000 2.043 61 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 61 L C 2.296 179.334 176.870 0.281 0.000 1.075 61 L CA 1.632 56.631 54.840 0.266 0.000 0.752 61 L CB -0.597 41.520 42.059 0.096 0.000 0.891 61 L HN 0.753 nan 8.230 nan 0.000 0.432 62 D N -0.748 119.737 120.400 0.142 0.000 2.263 62 D HA -0.219 4.421 4.640 -0.000 0.000 0.208 62 D C 1.348 177.679 176.300 0.051 0.000 0.971 62 D CA 1.028 55.075 54.000 0.078 0.000 0.867 62 D CB -0.429 40.395 40.800 0.039 0.000 0.929 62 D HN 0.461 nan 8.370 nan 0.000 0.492 63 D N -0.206 120.203 120.400 0.015 0.000 2.347 63 D HA -0.033 4.607 4.640 -0.000 0.000 0.215 63 D C 0.015 176.179 176.300 -0.227 0.000 0.976 63 D CA 0.101 54.015 54.000 -0.144 0.000 0.884 63 D CB 0.014 40.650 40.800 -0.273 0.000 0.915 63 D HN 0.187 nan 8.370 nan 0.000 0.526 64 F N 1.775 121.722 119.950 -0.006 0.000 2.619 64 F HA 0.082 4.609 4.527 0.000 0.000 0.350 64 F C 1.073 176.868 175.800 -0.008 0.000 1.259 64 F CA -0.115 57.881 58.000 -0.007 0.000 1.204 64 F CB 0.101 39.096 39.000 -0.009 0.000 1.556 64 F HN -0.281 nan 8.300 nan 0.000 0.650 65 T N -0.759 113.826 114.554 0.052 0.000 2.912 65 T HA 0.327 4.677 4.350 -0.000 0.000 0.288 65 T C 1.108 175.825 174.700 0.028 0.000 1.030 65 T CA -0.939 61.183 62.100 0.038 0.000 1.020 65 T CB 1.718 70.589 68.868 0.004 0.000 1.056 65 T HN 0.384 nan 8.240 nan 0.000 0.480 66 L N 0.670 121.909 121.223 0.027 0.000 1.997 66 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 66 L C 2.742 179.616 176.870 0.006 0.000 1.074 66 L CA 2.462 57.313 54.840 0.018 0.000 0.763 66 L CB -0.532 41.536 42.059 0.014 0.000 0.890 66 L HN 1.043 nan 8.230 nan 0.000 0.434 67 E N -0.244 119.956 120.200 -0.001 0.000 2.085 67 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 67 E C 1.575 178.165 176.600 -0.018 0.000 0.994 67 E CA 1.655 58.050 56.400 -0.009 0.000 0.801 67 E CB 0.048 29.740 29.700 -0.012 0.000 0.743 67 E HN 0.581 nan 8.360 nan 0.000 0.453 68 N N -0.117 118.565 118.700 -0.029 0.000 2.405 68 N HA -0.046 4.694 4.740 -0.000 0.000 0.175 68 N C 1.820 177.308 175.510 -0.036 0.000 1.051 68 N CA 0.462 53.483 53.050 -0.048 0.000 0.899 68 N CB 0.276 38.709 38.487 -0.090 0.000 1.000 68 N HN 0.046 nan 8.380 nan 0.000 0.451 69 V N 1.741 121.647 119.914 -0.013 0.000 2.427 69 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 69 V C 2.350 178.447 176.094 0.003 0.000 1.051 69 V CA 1.129 63.433 62.300 0.007 0.000 1.048 69 V CB -0.361 31.483 31.823 0.035 0.000 0.666 69 V HN 0.216 nan 8.190 nan 0.000 0.456 70 L N 0.627 121.851 121.223 0.001 0.000 2.027 70 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 70 L C 2.454 179.321 176.870 -0.005 0.000 1.074 70 L CA 1.865 56.705 54.840 -0.000 0.000 0.745 70 L CB -0.638 41.421 42.059 -0.000 0.000 0.898 70 L HN 0.539 nan 8.230 nan 0.000 0.433 71 S N -1.060 114.633 115.700 -0.011 0.000 2.660 71 S HA -0.066 4.404 4.470 -0.000 0.000 0.223 71 S C 0.880 175.470 174.600 -0.017 0.000 0.963 71 S CA 0.021 58.212 58.200 -0.014 0.000 0.932 71 S CB -0.401 62.788 63.200 -0.019 0.000 0.775 71 S HN 0.498 nan 8.310 nan 0.000 0.531 72 N N 0.984 119.675 118.700 -0.015 0.000 2.708 72 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 72 N C 0.648 176.142 175.510 -0.026 0.000 1.123 72 N CA 1.269 54.310 53.050 -0.014 0.000 0.739 72 N CB -1.239 37.244 38.487 -0.008 0.000 1.113 72 N HN 0.722 nan 8.380 nan 0.000 0.561 73 K N 0.103 120.478 120.400 -0.042 0.000 1.984 73 K HA 0.017 4.337 4.320 -0.000 0.000 0.209 73 K C 0.530 177.080 176.600 -0.083 0.000 1.046 73 K CA 1.058 57.308 56.287 -0.061 0.000 0.934 73 K CB 0.207 32.662 32.500 -0.074 0.000 0.717 73 K HN 0.040 nan 8.250 nan 0.000 0.438 74 V N 1.813 121.661 119.914 -0.110 0.000 2.583 74 V HA 0.131 4.251 4.120 -0.000 0.000 0.287 74 V C 0.223 176.306 176.094 -0.019 0.000 1.051 74 V CA 0.039 62.265 62.300 -0.124 0.000 1.010 74 V CB 1.182 32.876 31.823 -0.216 0.000 0.988 74 V HN 0.630 nan 8.190 nan 0.000 0.478 75 T N 1.544 116.114 114.554 0.027 0.000 2.812 75 T HA 0.650 5.000 4.350 -0.000 0.000 0.294 75 T C 1.049 175.805 174.700 0.092 0.000 1.159 75 T CA -0.015 62.116 62.100 0.051 0.000 1.008 75 T CB 1.733 70.619 68.868 0.029 0.000 1.289 75 T HN 0.712 nan 8.240 nan 0.000 0.514 76 A N 0.527 123.387 122.820 0.067 0.000 1.915 76 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 76 A C 2.184 179.808 177.584 0.066 0.000 1.198 76 A CA 2.048 54.121 52.037 0.060 0.000 0.647 76 A CB -1.281 17.740 19.000 0.035 0.000 0.825 76 A HN 0.736 nan 8.150 nan 0.000 0.456 77 Q N -0.060 119.775 119.800 0.058 0.000 2.437 77 Q HA -0.089 4.251 4.340 -0.000 0.000 0.210 77 Q C 0.807 176.855 176.000 0.081 0.000 0.972 77 Q CA 1.182 57.018 55.803 0.054 0.000 0.903 77 Q CB -0.295 28.466 28.738 0.039 0.000 0.967 77 Q HN 0.753 nan 8.270 nan 0.000 0.486 78 D N -1.167 119.313 120.400 0.133 0.000 2.360 78 D HA 0.053 4.693 4.640 -0.000 0.000 0.210 78 D C 0.883 177.366 176.300 0.305 0.000 1.047 78 D CA 0.194 54.324 54.000 0.215 0.000 0.854 78 D CB 0.331 41.259 40.800 0.213 0.000 0.936 78 D HN 0.317 nan 8.370 nan 0.000 0.514 79 M N 0.595 120.304 119.600 0.182 0.000 2.453 79 M HA 0.143 4.623 4.480 -0.000 0.000 0.239 79 M C 0.103 176.360 176.300 -0.072 0.000 1.151 79 M CA 0.047 55.342 55.300 -0.008 0.000 0.989 79 M CB 0.513 33.118 32.600 0.008 0.000 1.548 79 M HN -0.306 nan 8.290 nan 0.000 0.479 80 R N 1.170 121.659 120.500 -0.019 0.000 2.349 80 R HA 0.466 4.806 4.340 -0.000 0.000 0.299 80 R C -0.177 176.094 176.300 -0.049 0.000 1.027 80 R CA -0.551 55.527 56.100 -0.037 0.000 0.958 80 R CB 1.695 31.986 30.300 -0.015 0.000 1.047 80 R HN 0.221 nan 8.270 nan 0.000 0.468 81 I N 2.174 122.702 120.570 -0.070 0.000 2.813 81 I HA -0.065 4.105 4.170 -0.000 0.000 0.287 81 I C 0.392 176.481 176.117 -0.047 0.000 1.196 81 I CA 0.527 61.785 61.300 -0.071 0.000 1.421 81 I CB 0.772 38.718 38.000 -0.091 0.000 1.365 81 I HN 0.724 nan 8.210 nan 0.000 0.591 82 T N 4.497 119.029 114.554 -0.036 0.000 2.934 82 T HA 0.444 4.794 4.350 -0.000 0.000 0.283 82 T C -1.723 172.960 174.700 -0.029 0.000 1.005 82 T CA -1.607 60.480 62.100 -0.021 0.000 1.041 82 T CB 1.323 70.189 68.868 -0.004 0.000 1.042 82 T HN 0.462 nan 8.240 nan 0.000 0.505 83 P HA -0.105 nan 4.420 nan 0.000 0.216 83 P C 0.999 178.287 177.300 -0.020 0.000 1.150 83 P CA 1.184 64.272 63.100 -0.020 0.000 0.837 83 P CB 0.175 31.870 31.700 -0.008 0.000 0.786 84 E N -0.412 119.778 120.200 -0.016 0.000 2.085 84 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 84 E C 2.185 178.776 176.600 -0.014 0.000 0.994 84 E CA 1.692 58.081 56.400 -0.019 0.000 0.801 84 E CB -1.481 28.207 29.700 -0.020 0.000 0.743 84 E HN 0.243 nan 8.360 nan 0.000 0.453 85 T N 0.591 115.137 114.554 -0.013 0.000 2.777 85 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 85 T C 1.832 176.505 174.700 -0.045 0.000 1.040 85 T CA 0.736 62.830 62.100 -0.010 0.000 1.141 85 T CB -0.226 68.629 68.868 -0.021 0.000 0.868 85 T HN 0.060 nan 8.240 nan 0.000 0.444 86 L N 0.414 121.590 121.223 -0.079 0.000 2.191 86 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 86 L C 2.726 179.566 176.870 -0.050 0.000 1.103 86 L CA 1.241 55.999 54.840 -0.136 0.000 0.769 86 L CB -0.324 41.662 42.059 -0.121 0.000 0.908 86 L HN 0.170 nan 8.230 nan 0.000 0.438 87 R N -0.574 119.921 120.500 -0.007 0.000 2.153 87 R HA -0.025 4.315 4.340 -0.000 0.000 0.218 87 R C 2.195 178.520 176.300 0.042 0.000 1.072 87 R CA 0.656 56.773 56.100 0.027 0.000 0.990 87 R CB -0.145 30.160 30.300 0.010 0.000 0.889 87 R HN 0.309 nan 8.270 nan 0.000 0.452 88 L N 0.696 121.941 121.223 0.036 0.000 2.017 88 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 88 L C 2.453 179.400 176.870 0.127 0.000 1.073 88 L CA 1.174 56.066 54.840 0.087 0.000 0.745 88 L CB -0.416 41.727 42.059 0.139 0.000 0.894 88 L HN 0.147 nan 8.230 nan 0.000 0.432 89 Q N -0.169 119.681 119.800 0.084 0.000 2.170 89 Q HA -0.174 4.166 4.340 -0.000 0.000 0.203 89 Q C 2.372 178.540 176.000 0.280 0.000 0.976 89 Q CA 1.687 57.554 55.803 0.107 0.000 0.858 89 Q CB -0.420 28.215 28.738 -0.172 0.000 0.907 89 Q HN 0.560 nan 8.270 nan 0.000 0.433 90 A N 0.550 123.536 122.820 0.276 0.000 1.873 90 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 90 A C 2.355 180.041 177.584 0.170 0.000 1.186 90 A CA 1.793 54.025 52.037 0.324 0.000 0.616 90 A CB -0.710 18.428 19.000 0.231 0.000 0.823 90 A HN 0.369 nan 8.150 nan 0.000 0.442 91 S N -0.444 115.332 115.700 0.126 0.000 2.400 91 S HA -0.140 4.330 4.470 -0.000 0.000 0.232 91 S C 1.849 176.509 174.600 0.101 0.000 1.025 91 S CA 1.576 59.831 58.200 0.091 0.000 0.993 91 S CB -0.548 62.697 63.200 0.075 0.000 0.808 91 S HN 0.475 nan 8.310 nan 0.000 0.478 92 I N 1.278 121.929 120.570 0.136 0.000 2.333 92 I HA -0.030 4.140 4.170 -0.000 0.000 0.246 92 I C 2.826 178.978 176.117 0.057 0.000 1.106 92 I CA 0.842 62.209 61.300 0.111 0.000 1.411 92 I CB -0.564 37.529 38.000 0.155 0.000 1.082 92 I HN 0.372 nan 8.210 nan 0.000 0.420 93 A N 0.830 123.705 122.820 0.093 0.000 1.873 93 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 93 A C 2.249 179.824 177.584 -0.015 0.000 1.193 93 A CA 2.091 54.139 52.037 0.019 0.000 0.629 93 A CB -0.579 18.412 19.000 -0.015 0.000 0.826 93 A HN 0.184 nan 8.150 nan 0.000 0.447 94 K N -0.119 120.285 120.400 0.006 0.000 2.034 94 K HA -0.228 4.092 4.320 -0.000 0.000 0.214 94 K C 1.697 178.297 176.600 0.000 0.000 1.051 94 K CA 2.101 58.388 56.287 -0.000 0.000 0.931 94 K CB -0.654 31.857 32.500 0.018 0.000 0.715 94 K HN 0.543 nan 8.250 nan 0.000 0.446 95 D N -1.111 119.297 120.400 0.014 0.000 2.218 95 D HA -0.052 4.588 4.640 -0.000 0.000 0.204 95 D C 1.075 177.372 176.300 -0.005 0.000 0.976 95 D CA 1.113 55.121 54.000 0.013 0.000 0.853 95 D CB -0.018 40.802 40.800 0.033 0.000 0.939 95 D HN 0.298 nan 8.370 nan 0.000 0.481 96 A N -0.769 122.037 122.820 -0.023 0.000 2.238 96 A HA 0.434 4.754 4.320 -0.000 0.000 0.208 96 A C 1.724 179.284 177.584 -0.041 0.000 1.177 96 A CA 0.774 52.784 52.037 -0.045 0.000 0.804 96 A CB -0.565 18.387 19.000 -0.079 0.000 0.823 96 A HN 0.352 nan 8.150 nan 0.000 0.482 97 G N -0.149 108.633 108.800 -0.031 0.000 2.198 97 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 97 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 97 G C 0.188 175.063 174.900 -0.043 0.000 1.025 97 G CA 0.317 45.399 45.100 -0.030 0.000 0.769 97 G HN 0.596 nan 8.290 nan 0.000 0.507 98 R N 0.237 120.702 120.500 -0.058 0.000 2.790 98 R HA 0.243 4.583 4.340 -0.000 0.000 0.274 98 R C 0.352 176.595 176.300 -0.095 0.000 1.334 98 R CA -0.617 55.434 56.100 -0.082 0.000 1.543 98 R CB 0.488 30.723 30.300 -0.109 0.000 1.154 98 R HN 0.126 nan 8.270 nan 0.000 0.601 99 D N 1.384 121.743 120.400 -0.068 0.000 2.123 99 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 99 D C 1.637 177.884 176.300 -0.087 0.000 0.992 99 D CA 1.433 55.396 54.000 -0.062 0.000 0.833 99 D CB 0.344 41.122 40.800 -0.037 0.000 0.954 99 D HN 0.220 nan 8.370 nan 0.000 0.455 100 R N 0.136 120.581 120.500 -0.093 0.000 2.075 100 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 100 R C 2.233 178.423 176.300 -0.183 0.000 1.126 100 R CA 0.361 56.400 56.100 -0.103 0.000 0.963 100 R CB -0.594 29.660 30.300 -0.077 0.000 0.858 100 R HN 0.097 nan 8.270 nan 0.000 0.435 101 L N 0.290 121.360 121.223 -0.255 0.000 2.079 101 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 101 L C 1.992 178.468 176.870 -0.656 0.000 1.081 101 L CA 2.185 56.730 54.840 -0.493 0.000 0.752 101 L CB -0.747 41.011 42.059 -0.502 0.000 0.896 101 L HN 0.210 nan 8.230 nan 0.000 0.433 102 A N -0.669 121.936 122.820 -0.359 0.000 1.902 102 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 102 A C 2.418 179.952 177.584 -0.083 0.000 1.181 102 A CA 1.971 53.903 52.037 -0.174 0.000 0.623 102 A CB -0.693 18.273 19.000 -0.057 0.000 0.818 102 A HN 0.626 nan 8.150 nan 0.000 0.443 103 M N -0.079 119.461 119.600 -0.100 0.000 2.086 103 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 103 M C 2.045 178.306 176.300 -0.066 0.000 1.067 103 M CA 2.505 57.770 55.300 -0.059 0.000 1.116 103 M CB -0.426 32.142 32.600 -0.053 0.000 1.348 103 M HN 0.501 nan 8.290 nan 0.000 0.407 104 N N 0.714 119.340 118.700 -0.124 0.000 2.036 104 N HA -0.217 4.523 4.740 -0.000 0.000 0.195 104 N C 1.423 176.975 175.510 0.070 0.000 1.037 104 N CA 2.140 55.134 53.050 -0.094 0.000 0.855 104 N CB -0.623 37.765 38.487 -0.165 0.000 1.033 104 N HN 0.364 nan 8.380 nan 0.000 0.423 105 F N 1.457 121.379 119.950 -0.047 0.000 2.202 105 F HA -0.056 4.471 4.527 0.000 0.000 0.301 105 F C 2.427 178.205 175.800 -0.037 0.000 1.082 105 F CA 0.838 58.817 58.000 -0.035 0.000 1.313 105 F CB -0.807 38.183 39.000 -0.017 0.000 1.024 105 F HN 0.198 nan 8.300 nan 0.000 0.495 106 E N 0.003 120.286 120.200 0.139 0.000 2.072 106 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 106 E C 2.402 179.016 176.600 0.024 0.000 0.982 106 E CA 0.535 56.974 56.400 0.064 0.000 0.803 106 E CB -0.313 29.409 29.700 0.037 0.000 0.755 106 E HN 0.407 nan 8.360 nan 0.000 0.453 107 R N 0.601 121.097 120.500 -0.007 0.000 2.083 107 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 107 R C 2.361 178.640 176.300 -0.035 0.000 1.137 107 R CA 1.375 57.442 56.100 -0.055 0.000 0.951 107 R CB -0.411 29.804 30.300 -0.143 0.000 0.851 107 R HN 0.099 nan 8.270 nan 0.000 0.434 108 A N 1.165 123.986 122.820 0.001 0.000 1.933 108 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 108 A C 2.379 179.952 177.584 -0.017 0.000 1.175 108 A CA 1.678 53.712 52.037 -0.004 0.000 0.628 108 A CB -0.558 18.464 19.000 0.036 0.000 0.814 108 A HN 0.419 nan 8.150 nan 0.000 0.444 109 A N -0.126 122.693 122.820 -0.002 0.000 1.902 109 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 109 A C 1.927 179.505 177.584 -0.009 0.000 1.181 109 A CA 1.647 53.678 52.037 -0.009 0.000 0.623 109 A CB -0.529 18.473 19.000 0.004 0.000 0.818 109 A HN 0.645 nan 8.150 nan 0.000 0.443 110 E N -0.178 120.019 120.200 -0.006 0.000 2.077 110 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 110 E C 1.803 178.390 176.600 -0.021 0.000 0.989 110 E CA 1.092 57.492 56.400 0.000 0.000 0.800 110 E CB -0.295 29.407 29.700 0.004 0.000 0.746 110 E HN 0.609 nan 8.360 nan 0.000 0.452 111 L N 1.300 122.495 121.223 -0.047 0.000 2.456 111 L HA -0.100 4.240 4.340 -0.000 0.000 0.224 111 L C 2.677 179.495 176.870 -0.087 0.000 1.148 111 L CA 1.113 55.902 54.840 -0.084 0.000 0.825 111 L CB -0.747 41.265 42.059 -0.077 0.000 0.937 111 L HN 0.317 nan 8.230 nan 0.000 0.450 112 T N -2.825 111.695 114.554 -0.056 0.000 2.881 112 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 112 T C 1.711 176.382 174.700 -0.048 0.000 1.068 112 T CA 0.981 63.051 62.100 -0.050 0.000 1.131 112 T CB -0.215 68.633 68.868 -0.033 0.000 0.871 112 T HN 0.322 nan 8.240 nan 0.000 0.479 113 A N 0.701 123.497 122.820 -0.040 0.000 2.238 113 A HA 0.510 4.830 4.320 -0.000 0.000 0.208 113 A C 0.836 178.355 177.584 -0.108 0.000 1.177 113 A CA -0.208 51.828 52.037 -0.002 0.000 0.804 113 A CB -0.193 18.862 19.000 0.092 0.000 0.823 113 A HN 0.430 nan 8.150 nan 0.000 0.482 114 V N 1.770 121.519 119.914 -0.274 0.000 2.407 114 V HA 0.256 4.376 4.120 -0.000 0.000 0.278 114 V C -2.344 173.591 176.094 -0.266 0.000 1.037 114 V CA -1.889 60.077 62.300 -0.556 0.000 0.900 114 V CB 1.179 32.646 31.823 -0.594 0.000 0.983 114 V HN 0.182 nan 8.190 nan 0.000 0.459 115 P HA 0.044 nan 4.420 nan 0.000 0.266 115 P C 0.329 177.593 177.300 -0.060 0.000 1.193 115 P CA 0.041 63.104 63.100 -0.062 0.000 0.770 115 P CB 0.596 32.296 31.700 -0.000 0.000 0.836 116 D N 1.393 121.774 120.400 -0.032 0.000 2.104 116 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 116 D C 1.413 177.708 176.300 -0.009 0.000 0.994 116 D CA 1.573 55.558 54.000 -0.024 0.000 0.830 116 D CB -0.521 40.271 40.800 -0.014 0.000 0.959 116 D HN 0.565 nan 8.370 nan 0.000 0.452 117 D N 0.395 120.797 120.400 0.003 0.000 2.219 117 D HA -0.172 4.468 4.640 -0.000 0.000 0.205 117 D C 1.991 178.303 176.300 0.020 0.000 0.970 117 D CA 0.758 54.768 54.000 0.017 0.000 0.851 117 D CB -0.156 40.658 40.800 0.022 0.000 0.943 117 D HN 0.011 nan 8.370 nan 0.000 0.488 118 R N 0.372 120.874 120.500 0.004 0.000 2.093 118 R HA 0.075 4.415 4.340 -0.000 0.000 0.224 118 R C 2.341 178.636 176.300 -0.009 0.000 1.101 118 R CA 0.485 56.586 56.100 0.002 0.000 0.979 118 R CB -0.707 29.581 30.300 -0.020 0.000 0.877 118 R HN 0.120 nan 8.270 nan 0.000 0.441 119 I N 0.764 121.314 120.570 -0.033 0.000 2.151 119 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 119 I C 2.073 178.223 176.117 0.055 0.000 1.080 119 I CA 1.489 62.781 61.300 -0.014 0.000 1.339 119 I CB -0.837 37.141 38.000 -0.038 0.000 1.039 119 I HN 0.232 nan 8.210 nan 0.000 0.409 120 L N 0.051 121.310 121.223 0.060 0.000 2.109 120 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 120 L C 2.468 179.409 176.870 0.119 0.000 1.086 120 L CA 1.092 56.001 54.840 0.116 0.000 0.760 120 L CB -0.472 41.637 42.059 0.082 0.000 0.910 120 L HN 0.229 nan 8.230 nan 0.000 0.437 121 E N 0.267 120.510 120.200 0.071 0.000 2.077 121 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 121 E C 2.254 178.888 176.600 0.056 0.000 0.989 121 E CA 1.298 57.731 56.400 0.055 0.000 0.800 121 E CB -0.083 29.644 29.700 0.045 0.000 0.746 121 E HN 0.481 nan 8.360 nan 0.000 0.452 122 I N 0.211 120.823 120.570 0.070 0.000 2.252 122 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 122 I C 2.425 178.605 176.117 0.105 0.000 1.102 122 I CA 0.888 62.232 61.300 0.073 0.000 1.385 122 I CB -0.306 37.735 38.000 0.067 0.000 1.064 122 I HN 0.151 nan 8.210 nan 0.000 0.414 123 Y N 2.413 122.730 120.300 0.029 0.000 2.114 123 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 123 Y C 2.378 178.307 175.900 0.048 0.000 1.165 123 Y CA 1.676 59.800 58.100 0.041 0.000 1.148 123 Y CB -0.637 37.839 38.460 0.027 0.000 0.972 123 Y HN 0.179 nan 8.280 nan 0.000 0.504 124 N N 0.366 118.962 118.700 -0.173 0.000 2.188 124 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 124 N C 1.976 177.377 175.510 -0.182 0.000 1.018 124 N CA 1.301 54.177 53.050 -0.291 0.000 0.858 124 N CB -0.494 37.941 38.487 -0.087 0.000 0.989 124 N HN 0.516 nan 8.380 nan 0.000 0.426 125 A N 1.022 123.800 122.820 -0.070 0.000 2.024 125 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 125 A C 2.169 179.751 177.584 -0.002 0.000 1.164 125 A CA 0.895 52.920 52.037 -0.020 0.000 0.643 125 A CB -0.492 18.514 19.000 0.009 0.000 0.806 125 A HN 0.222 nan 8.150 nan 0.000 0.451 126 L N -0.942 120.267 121.223 -0.023 0.000 2.558 126 L HA 0.059 4.399 4.340 -0.000 0.000 0.225 126 L C 1.120 178.042 176.870 0.087 0.000 1.128 126 L CA -0.164 54.728 54.840 0.086 0.000 0.868 126 L CB -0.145 41.977 42.059 0.104 0.000 1.006 126 L HN 0.266 nan 8.230 nan 0.000 0.454 127 R N 0.481 120.903 120.500 -0.130 0.000 2.738 127 R HA 0.153 4.493 4.340 -0.000 0.000 0.268 127 R C -2.199 173.996 176.300 -0.174 0.000 1.062 127 R CA -1.714 54.275 56.100 -0.185 0.000 1.158 127 R CB -0.318 29.818 30.300 -0.273 0.000 1.046 127 R HN -0.170 nan 8.270 nan 0.000 0.493 128 P HA -0.021 nan 4.420 nan 0.000 0.268 128 P C -1.064 175.983 177.300 -0.421 0.000 1.204 128 P CA 0.242 62.991 63.100 -0.586 0.000 0.768 128 P CB 0.218 31.439 31.700 -0.798 0.000 0.842 129 Y N 0.327 120.582 120.300 -0.074 0.000 4.668 129 Y HA -0.246 4.304 4.550 -0.000 0.000 0.234 129 Y C 1.502 177.394 175.900 -0.014 0.000 1.056 129 Y CA 0.396 58.475 58.100 -0.036 0.000 2.025 129 Y CB -2.220 36.215 38.460 -0.041 0.000 1.613 129 Y HN 0.444 nan 8.280 nan 0.000 0.653 130 R N -0.274 120.276 120.500 0.084 0.000 2.140 130 R HA 0.278 4.618 4.340 -0.000 0.000 0.213 130 R C 0.522 176.859 176.300 0.062 0.000 1.059 130 R CA 0.842 56.976 56.100 0.057 0.000 1.000 130 R CB 0.389 30.694 30.300 0.009 0.000 0.910 130 R HN 0.228 nan 8.270 nan 0.000 0.455 131 S N -0.017 115.732 115.700 0.080 0.000 2.570 131 S HA 0.323 4.793 4.470 -0.000 0.000 0.286 131 S C -0.226 174.420 174.600 0.077 0.000 1.099 131 S CA -0.746 57.495 58.200 0.068 0.000 0.913 131 S CB 2.562 65.799 63.200 0.061 0.000 1.085 131 S HN 0.279 nan 8.310 nan 0.000 0.480 132 T N -0.205 114.382 114.554 0.054 0.000 2.849 132 T HA 0.364 4.714 4.350 -0.000 0.000 0.284 132 T C 1.182 175.904 174.700 0.038 0.000 1.004 132 T CA -0.572 61.557 62.100 0.048 0.000 1.021 132 T CB 0.516 69.404 68.868 0.033 0.000 1.013 132 T HN 0.439 nan 8.240 nan 0.000 0.527 133 K N 0.428 120.848 120.400 0.033 0.000 2.063 133 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 133 K C 1.928 178.528 176.600 -0.001 0.000 1.048 133 K CA 1.828 58.122 56.287 0.013 0.000 0.928 133 K CB -0.314 32.195 32.500 0.015 0.000 0.713 133 K HN 0.691 nan 8.250 nan 0.000 0.442 134 E N 0.498 120.703 120.200 0.007 0.000 2.106 134 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 134 E C 1.908 178.511 176.600 0.005 0.000 0.984 134 E CA 1.104 57.507 56.400 0.005 0.000 0.806 134 E CB -0.036 29.669 29.700 0.009 0.000 0.750 134 E HN 0.375 nan 8.360 nan 0.000 0.458 135 E N 0.287 120.493 120.200 0.010 0.000 2.077 135 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 135 E C 2.019 178.622 176.600 0.005 0.000 0.989 135 E CA 0.744 57.151 56.400 0.013 0.000 0.800 135 E CB -0.111 29.601 29.700 0.020 0.000 0.746 135 E HN 0.196 nan 8.360 nan 0.000 0.452 136 L N 0.515 121.733 121.223 -0.009 0.000 2.046 136 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 136 L C 2.391 179.246 176.870 -0.025 0.000 1.077 136 L CA 0.941 55.761 54.840 -0.033 0.000 0.747 136 L CB -0.346 41.660 42.059 -0.089 0.000 0.896 136 L HN 0.209 nan 8.230 nan 0.000 0.432 137 L N -0.647 120.563 121.223 -0.021 0.000 2.141 137 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 137 L C 2.840 179.712 176.870 0.003 0.000 1.094 137 L CA 0.963 55.796 54.840 -0.013 0.000 0.763 137 L CB -0.719 41.333 42.059 -0.013 0.000 0.908 137 L HN 0.218 nan 8.230 nan 0.000 0.437 138 A N 0.355 123.179 122.820 0.007 0.000 1.898 138 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 138 A C 2.244 179.845 177.584 0.028 0.000 1.181 138 A CA 1.414 53.461 52.037 0.016 0.000 0.620 138 A CB -0.602 18.408 19.000 0.017 0.000 0.819 138 A HN 0.315 nan 8.150 nan 0.000 0.442 139 I N -0.262 120.325 120.570 0.029 0.000 2.208 139 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 139 I C 2.951 179.101 176.117 0.055 0.000 1.097 139 I CA 1.137 62.465 61.300 0.047 0.000 1.363 139 I CB -0.205 37.818 38.000 0.039 0.000 1.051 139 I HN 0.370 nan 8.210 nan 0.000 0.413 140 A N 0.150 122.992 122.820 0.035 0.000 1.933 140 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 140 A C 1.952 179.562 177.584 0.044 0.000 1.175 140 A CA 1.945 54.007 52.037 0.041 0.000 0.628 140 A CB -0.554 18.458 19.000 0.019 0.000 0.814 140 A HN 0.350 nan 8.150 nan 0.000 0.444 141 D N -0.157 120.261 120.400 0.031 0.000 2.117 141 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 141 D C 1.611 177.929 176.300 0.030 0.000 0.987 141 D CA 1.665 55.679 54.000 0.024 0.000 0.829 141 D CB -0.403 40.404 40.800 0.012 0.000 0.961 141 D HN 0.548 nan 8.370 nan 0.000 0.460 142 D N 0.387 120.814 120.400 0.046 0.000 2.097 142 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 142 D C 2.293 178.663 176.300 0.116 0.000 0.989 142 D CA 0.690 54.722 54.000 0.054 0.000 0.827 142 D CB -0.262 40.592 40.800 0.090 0.000 0.966 142 D HN 0.113 nan 8.370 nan 0.000 0.456 143 L N 0.152 121.484 121.223 0.181 0.000 2.013 143 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 143 L C 2.653 179.622 176.870 0.164 0.000 1.073 143 L CA 1.694 56.679 54.840 0.242 0.000 0.753 143 L CB -0.490 41.656 42.059 0.146 0.000 0.890 143 L HN 0.203 nan 8.230 nan 0.000 0.432 144 E N -0.499 119.754 120.200 0.089 0.000 2.028 144 E HA -0.215 4.135 4.350 -0.000 0.000 0.190 144 E C 2.340 178.953 176.600 0.023 0.000 0.984 144 E CA 1.377 57.809 56.400 0.054 0.000 0.800 144 E CB 0.054 29.776 29.700 0.037 0.000 0.758 144 E HN 0.402 nan 8.360 nan 0.000 0.448 145 S N 0.180 115.878 115.700 -0.003 0.000 2.357 145 S HA -0.128 4.342 4.470 -0.000 0.000 0.221 145 S C 2.133 176.674 174.600 -0.098 0.000 1.031 145 S CA 1.055 59.231 58.200 -0.040 0.000 0.982 145 S CB -0.169 63.007 63.200 -0.040 0.000 0.853 145 S HN 0.197 nan 8.310 nan 0.000 0.458 146 R N -1.396 118.987 120.500 -0.196 0.000 2.210 146 R HA 0.128 4.468 4.340 -0.000 0.000 0.203 146 R C 0.791 176.779 176.300 -0.519 0.000 1.010 146 R CA 0.776 56.622 56.100 -0.424 0.000 1.008 146 R CB -0.005 29.870 30.300 -0.708 0.000 0.923 146 R HN 0.569 nan 8.270 nan 0.000 0.469 147 Y N 0.565 120.870 120.300 0.008 0.000 2.500 147 Y HA 0.180 4.730 4.550 0.000 0.000 0.246 147 Y C 0.110 176.013 175.900 0.006 0.000 1.146 147 Y CA -0.598 57.506 58.100 0.007 0.000 1.230 147 Y CB 0.786 39.251 38.460 0.009 0.000 1.214 147 Y HN -0.005 nan 8.280 nan 0.000 0.526 148 Q N -0.664 119.199 119.800 0.105 0.000 2.461 148 Q HA -0.221 4.119 4.340 -0.000 0.000 0.273 148 Q C 0.230 176.276 176.000 0.077 0.000 1.163 148 Q CA 1.021 56.864 55.803 0.067 0.000 0.929 148 Q CB -2.473 26.291 28.738 0.044 0.000 1.334 148 Q HN 0.499 nan 8.270 nan 0.000 0.499 149 A N 0.488 123.372 122.820 0.107 0.000 3.056 149 A HA 0.338 4.658 4.320 -0.000 0.000 0.274 149 A C 1.243 178.865 177.584 0.064 0.000 1.661 149 A CA -0.179 51.905 52.037 0.079 0.000 1.363 149 A CB 0.192 19.242 19.000 0.084 0.000 1.139 149 A HN 0.154 nan 8.150 nan 0.000 0.598 150 K N 0.973 121.402 120.400 0.050 0.000 2.032 150 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 150 K C 1.484 178.114 176.600 0.049 0.000 1.048 150 K CA 1.870 58.184 56.287 0.044 0.000 0.927 150 K CB -0.290 32.230 32.500 0.033 0.000 0.712 150 K HN 0.741 nan 8.250 nan 0.000 0.441 151 I N -0.118 120.477 120.570 0.042 0.000 2.202 151 I HA -0.344 3.826 4.170 -0.000 0.000 0.242 151 I C 2.065 178.225 176.117 0.073 0.000 1.091 151 I CA 1.030 62.359 61.300 0.048 0.000 1.368 151 I CB -0.353 37.659 38.000 0.020 0.000 1.058 151 I HN 0.179 nan 8.210 nan 0.000 0.410 152 C N 0.944 120.270 119.300 0.043 0.000 2.435 152 C HA -0.058 4.402 4.460 -0.000 0.000 0.279 152 C C 3.195 178.264 174.990 0.133 0.000 1.321 152 C CA 0.617 59.675 59.018 0.068 0.000 1.752 152 C CB -1.344 26.405 27.740 0.016 0.000 1.959 152 C HN 0.585 nan 8.230 nan 0.000 0.500 153 A N 0.958 123.835 122.820 0.095 0.000 1.877 153 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 153 A C 2.401 180.033 177.584 0.079 0.000 1.186 153 A CA 2.134 54.220 52.037 0.082 0.000 0.620 153 A CB -0.938 18.100 19.000 0.063 0.000 0.822 153 A HN 0.567 nan 8.150 nan 0.000 0.443 154 A N -1.427 121.445 122.820 0.087 0.000 1.902 154 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 154 A C 2.051 179.690 177.584 0.093 0.000 1.181 154 A CA 1.561 53.642 52.037 0.073 0.000 0.623 154 A CB -0.717 18.325 19.000 0.070 0.000 0.818 154 A HN 0.620 nan 8.150 nan 0.000 0.443 155 F N 0.531 120.472 119.950 -0.016 0.000 2.126 155 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 155 F C 2.266 178.036 175.800 -0.049 0.000 1.096 155 F CA 1.999 59.985 58.000 -0.023 0.000 1.255 155 F CB -0.156 38.839 39.000 -0.009 0.000 0.997 155 F HN 0.036 nan 8.300 nan 0.000 0.479 156 V N 0.283 120.267 119.914 0.116 0.000 2.515 156 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 156 V C 2.455 178.471 176.094 -0.129 0.000 1.058 156 V CA 1.909 64.195 62.300 -0.023 0.000 1.064 156 V CB -0.602 31.244 31.823 0.038 0.000 0.675 156 V HN 0.246 nan 8.190 nan 0.000 0.461 157 R N -0.207 120.247 120.500 -0.076 0.000 2.081 157 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 157 R C 2.422 178.643 176.300 -0.132 0.000 1.131 157 R CA 1.776 57.825 56.100 -0.086 0.000 0.960 157 R CB -0.246 30.031 30.300 -0.039 0.000 0.856 157 R HN 0.657 nan 8.270 nan 0.000 0.436 158 E N 0.411 120.517 120.200 -0.157 0.000 2.077 158 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 158 E C 1.859 178.307 176.600 -0.253 0.000 0.989 158 E CA 1.171 57.461 56.400 -0.184 0.000 0.800 158 E CB -0.038 29.540 29.700 -0.203 0.000 0.746 158 E HN 0.354 nan 8.360 nan 0.000 0.452 159 A N 1.481 124.066 122.820 -0.392 0.000 1.883 159 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 159 A C 2.466 179.669 177.584 -0.634 0.000 1.186 159 A CA 2.049 53.745 52.037 -0.569 0.000 0.624 159 A CB -0.973 17.582 19.000 -0.743 0.000 0.822 159 A HN 0.447 nan 8.150 nan 0.000 0.444 160 A N -0.928 121.625 122.820 -0.444 0.000 1.873 160 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 160 A C 2.338 179.843 177.584 -0.131 0.000 1.193 160 A CA 2.569 54.434 52.037 -0.288 0.000 0.629 160 A CB -1.489 17.412 19.000 -0.165 0.000 0.826 160 A HN 0.456 nan 8.150 nan 0.000 0.447 161 T N 0.485 114.975 114.554 -0.106 0.000 2.652 161 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 161 T C 1.822 176.520 174.700 -0.004 0.000 1.039 161 T CA 1.647 63.721 62.100 -0.045 0.000 1.153 161 T CB -0.432 68.406 68.868 -0.051 0.000 0.863 161 T HN 0.369 nan 8.240 nan 0.000 0.428 162 L N -0.422 120.797 121.223 -0.006 0.000 2.141 162 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 162 L C 2.405 179.386 176.870 0.184 0.000 1.094 162 L CA 1.053 55.932 54.840 0.066 0.000 0.763 162 L CB -0.570 41.522 42.059 0.054 0.000 0.908 162 L HN 0.259 nan 8.230 nan 0.000 0.437 163 Y N -0.555 119.712 120.300 -0.056 0.000 2.497 163 Y HA -0.132 4.418 4.550 0.000 0.000 0.292 163 Y C 2.404 178.291 175.900 -0.021 0.000 1.137 163 Y CA 0.043 58.115 58.100 -0.048 0.000 1.285 163 Y CB -1.116 37.311 38.460 -0.055 0.000 0.991 163 Y HN -0.061 nan 8.280 nan 0.000 0.556 164 V N 0.370 120.366 119.914 0.136 0.000 2.229 164 V HA -0.294 3.826 4.120 -0.000 0.000 0.243 164 V C 2.375 178.504 176.094 0.059 0.000 1.042 164 V CA 2.201 64.548 62.300 0.079 0.000 1.000 164 V CB -0.704 31.146 31.823 0.046 0.000 0.637 164 V HN 0.400 nan 8.190 nan 0.000 0.446 165 E N 0.309 120.537 120.200 0.047 0.000 2.118 165 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 165 E C 1.852 178.469 176.600 0.027 0.000 0.992 165 E CA 1.251 57.669 56.400 0.031 0.000 0.804 165 E CB -0.033 29.682 29.700 0.024 0.000 0.741 165 E HN 0.366 nan 8.360 nan 0.000 0.458 166 R N 0.715 121.232 120.500 0.029 0.000 2.427 166 R HA 0.145 4.485 4.340 -0.000 0.000 0.262 166 R C -0.139 176.156 176.300 -0.007 0.000 0.943 166 R CA 0.082 56.182 56.100 0.001 0.000 1.081 166 R CB 0.046 30.331 30.300 -0.024 0.000 1.166 166 R HN 0.194 nan 8.270 nan 0.000 0.534 167 K N 1.344 121.760 120.400 0.027 0.000 3.257 167 K HA -0.167 4.153 4.320 -0.000 0.000 0.270 167 K C -0.008 176.648 176.600 0.092 0.000 0.984 167 K CA 0.540 56.867 56.287 0.066 0.000 0.739 167 K CB -0.634 31.910 32.500 0.073 0.000 1.351 167 K HN 0.003 nan 8.250 nan 0.000 0.463 168 K N 0.263 120.633 120.400 -0.049 0.000 2.455 168 K HA 0.261 4.581 4.320 -0.000 0.000 0.206 168 K C 0.736 177.263 176.600 -0.122 0.000 1.027 168 K CA 0.015 56.110 56.287 -0.319 0.000 1.113 168 K CB 0.441 32.478 32.500 -0.771 0.000 0.850 168 K HN 0.283 nan 8.250 nan 0.000 0.503 169 L N 1.012 122.309 121.223 0.124 0.000 2.468 169 L HA 0.245 4.585 4.340 -0.000 0.000 0.254 169 L C 0.944 177.947 176.870 0.221 0.000 1.171 169 L CA -0.649 54.293 54.840 0.171 0.000 0.809 169 L CB 0.475 42.619 42.059 0.142 0.000 1.155 169 L HN -0.026 nan 8.230 nan 0.000 0.473 170 K N 0.654 121.148 120.400 0.157 0.000 2.511 170 K HA 0.018 4.338 4.320 -0.000 0.000 0.280 170 K C 0.826 177.471 176.600 0.076 0.000 1.008 170 K CA 1.069 57.430 56.287 0.122 0.000 1.050 170 K CB 0.061 32.607 32.500 0.078 0.000 0.889 170 K HN 0.839 nan 8.250 nan 0.000 0.484 171 G N 3.740 112.554 108.800 0.022 0.000 2.176 171 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.253 171 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.253 171 G C 0.300 175.165 174.900 -0.059 0.000 0.979 171 G CA 0.315 45.399 45.100 -0.028 0.000 0.641 171 G HN 0.784 nan 8.290 nan 0.000 0.530 172 D N 1.254 121.629 120.400 -0.041 0.000 2.339 172 D HA 0.135 4.775 4.640 -0.000 0.000 0.217 172 D C 1.126 177.239 176.300 -0.313 0.000 1.050 172 D CA 0.779 54.755 54.000 -0.040 0.000 0.856 172 D CB 0.198 41.111 40.800 0.188 0.000 0.922 172 D HN 0.700 nan 8.370 nan 0.000 0.518 173 D N 0.000 119.952 120.400 -0.747 0.000 6.856 173 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 173 D CA 0.000 53.418 54.000 -0.970 0.000 0.868 173 D CB 0.000 39.967 40.800 -1.389 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683