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 1dio_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 0.000 174.606 174.600 0.010 0.000 1.055 37 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 37 S CB 0.000 63.104 63.200 -0.161 0.000 0.593 38 A N 1.364 124.235 122.820 0.085 0.000 2.386 38 A HA 0.810 5.130 4.320 -0.000 0.000 0.248 38 A C 0.188 177.891 177.584 0.199 0.000 1.082 38 A CA -0.069 52.134 52.037 0.276 0.000 0.789 38 A CB 0.109 19.358 19.000 0.415 0.000 1.025 38 A HN 0.617 nan 8.150 nan 0.000 0.490 39 R N -0.543 120.089 120.500 0.219 0.000 2.922 39 R HA 0.431 4.771 4.340 -0.000 0.000 0.256 39 R C 1.265 177.654 176.300 0.148 0.000 1.138 39 R CA -0.113 56.075 56.100 0.146 0.000 0.995 39 R CB 1.287 31.658 30.300 0.118 0.000 1.226 39 R HN 0.712 nan 8.270 nan 0.000 0.481 40 V N -0.611 119.356 119.914 0.088 0.000 2.568 40 V HA -0.196 3.924 4.120 -0.000 0.000 0.253 40 V C 1.381 177.543 176.094 0.114 0.000 1.072 40 V CA 2.346 64.688 62.300 0.069 0.000 1.084 40 V CB -0.530 31.291 31.823 -0.004 0.000 0.676 40 V HN 0.824 nan 8.190 nan 0.000 0.469 41 S N -0.430 115.331 115.700 0.102 0.000 2.555 41 S HA -0.090 4.380 4.470 -0.000 0.000 0.230 41 S C 1.312 175.966 174.600 0.091 0.000 0.978 41 S CA 1.021 59.274 58.200 0.088 0.000 0.934 41 S CB -0.516 62.727 63.200 0.072 0.000 0.766 41 S HN 0.729 nan 8.310 nan 0.000 0.533 42 D N -0.050 120.443 120.400 0.155 0.000 2.340 42 D HA 0.116 4.756 4.640 -0.000 0.000 0.220 42 D C -0.181 176.156 176.300 0.061 0.000 1.039 42 D CA 0.196 54.269 54.000 0.121 0.000 0.866 42 D CB -0.001 40.998 40.800 0.331 0.000 0.913 42 D HN 0.553 nan 8.370 nan 0.000 0.523 43 Y N 2.115 122.410 120.300 -0.008 0.000 2.323 43 Y HA 0.327 4.877 4.550 -0.000 0.000 0.331 43 Y C -2.288 173.583 175.900 -0.050 0.000 1.092 43 Y CA -2.468 55.625 58.100 -0.012 0.000 1.150 43 Y CB 1.203 39.678 38.460 0.025 0.000 1.200 43 Y HN -0.217 nan 8.280 nan 0.000 0.472 44 P HA 0.003 nan 4.420 nan 0.000 0.271 44 P C 0.316 177.352 177.300 -0.441 0.000 1.220 44 P CA -0.160 62.398 63.100 -0.904 0.000 0.768 44 P CB 0.981 32.236 31.700 -0.742 0.000 0.848 45 L N 3.736 124.757 121.223 -0.338 0.000 2.043 45 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 45 L C 2.445 179.190 176.870 -0.208 0.000 1.075 45 L CA 2.213 56.937 54.840 -0.193 0.000 0.752 45 L CB -1.976 40.060 42.059 -0.037 0.000 0.891 45 L HN 0.478 nan 8.230 nan 0.000 0.432 46 A N -1.150 121.549 122.820 -0.202 0.000 2.032 46 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 46 A C 2.113 179.595 177.584 -0.171 0.000 1.165 46 A CA 2.260 54.200 52.037 -0.162 0.000 0.645 46 A CB -0.488 18.419 19.000 -0.155 0.000 0.807 46 A HN 0.543 nan 8.150 nan 0.000 0.453 47 N N -1.548 117.020 118.700 -0.219 0.000 2.571 47 N HA 0.049 4.789 4.740 -0.000 0.000 0.195 47 N C 1.610 176.959 175.510 -0.269 0.000 1.040 47 N CA 0.899 53.823 53.050 -0.210 0.000 0.890 47 N CB 0.076 38.438 38.487 -0.208 0.000 1.233 47 N HN 0.222 nan 8.380 nan 0.000 0.435 48 K N -0.218 119.952 120.400 -0.384 0.000 2.168 48 K HA 0.166 4.486 4.320 -0.000 0.000 0.201 48 K C -0.086 176.000 176.600 -0.857 0.000 1.049 48 K CA 0.994 56.911 56.287 -0.617 0.000 0.974 48 K CB 0.051 32.099 32.500 -0.754 0.000 0.792 48 K HN 0.307 nan 8.250 nan 0.000 0.463 49 H N 0.240 119.016 119.070 -0.490 0.000 2.597 49 H HA 0.219 4.775 4.556 -0.000 0.000 0.225 49 H C -2.098 172.996 175.328 -0.391 0.000 1.422 49 H CA -1.818 53.824 56.048 -0.677 0.000 1.335 49 H CB 1.090 29.821 29.762 -1.718 0.000 1.783 49 H HN -0.063 nan 8.280 nan 0.000 0.513 50 P HA -0.196 nan 4.420 nan 0.000 0.217 50 P C 1.668 178.995 177.300 0.045 0.000 1.148 50 P CA 1.235 64.311 63.100 -0.040 0.000 0.828 50 P CB 0.418 32.091 31.700 -0.045 0.000 0.783 51 E N -1.066 119.175 120.200 0.068 0.000 2.338 51 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 51 E C 1.033 177.810 176.600 0.294 0.000 1.007 51 E CA 0.929 57.420 56.400 0.151 0.000 0.849 51 E CB -1.112 28.680 29.700 0.153 0.000 0.774 51 E HN 0.292 nan 8.360 nan 0.000 0.506 52 W N 1.407 122.733 121.300 0.043 0.000 3.077 52 W HA 0.161 4.821 4.660 -0.000 0.000 0.245 52 W C 0.309 176.836 176.519 0.014 0.000 1.316 52 W CA -0.434 56.920 57.345 0.014 0.000 1.537 52 W CB -0.182 29.282 29.460 0.006 0.000 1.131 52 W HN -0.198 nan 8.180 nan 0.000 0.695 53 V N 3.565 123.615 119.914 0.226 0.000 2.277 53 V HA 0.294 4.414 4.120 -0.000 0.000 0.269 53 V C 0.342 176.503 176.094 0.112 0.000 1.036 53 V CA -0.646 61.732 62.300 0.130 0.000 0.821 53 V CB 0.232 32.098 31.823 0.070 0.000 1.052 53 V HN -0.094 nan 8.190 nan 0.000 0.462 54 K N 2.332 122.792 120.400 0.099 0.000 2.522 54 K HA 0.579 4.899 4.320 -0.000 0.000 0.275 54 K C -0.630 176.022 176.600 0.085 0.000 1.006 54 K CA -0.555 55.794 56.287 0.103 0.000 0.890 54 K CB 1.926 34.482 32.500 0.094 0.000 1.475 54 K HN 0.303 nan 8.250 nan 0.000 0.441 55 T N 0.603 115.215 114.554 0.097 0.000 2.816 55 T HA 0.366 4.716 4.350 -0.000 0.000 0.282 55 T C 1.347 176.076 174.700 0.048 0.000 0.993 55 T CA 0.123 62.271 62.100 0.080 0.000 0.994 55 T CB 1.200 70.124 68.868 0.092 0.000 1.025 55 T HN 0.635 nan 8.240 nan 0.000 0.529 56 A N 0.535 123.378 122.820 0.039 0.000 1.970 56 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 56 A C 2.314 179.909 177.584 0.019 0.000 1.170 56 A CA 1.183 53.235 52.037 0.025 0.000 0.645 56 A CB -1.016 17.997 19.000 0.023 0.000 0.816 56 A HN 0.757 nan 8.150 nan 0.000 0.447 57 T N 0.050 114.616 114.554 0.020 0.000 3.072 57 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 57 T C 0.374 175.078 174.700 0.007 0.000 1.127 57 T CA 1.124 63.229 62.100 0.009 0.000 1.107 57 T CB -0.398 68.471 68.868 0.002 0.000 0.910 57 T HN 0.676 nan 8.240 nan 0.000 0.513 58 N N -0.477 118.234 118.700 0.019 0.000 2.952 58 N HA -0.109 4.631 4.740 -0.000 0.000 0.245 58 N C -0.171 175.353 175.510 0.024 0.000 1.029 58 N CA 0.506 53.570 53.050 0.023 0.000 0.870 58 N CB -0.704 37.791 38.487 0.014 0.000 1.121 58 N HN 0.158 nan 8.380 nan 0.000 0.559 59 K N 0.706 121.118 120.400 0.020 0.000 2.132 59 K HA 0.457 4.777 4.320 -0.000 0.000 0.240 59 K C 1.081 177.725 176.600 0.072 0.000 1.036 59 K CA 0.394 56.681 56.287 -0.000 0.000 0.888 59 K CB 0.177 32.619 32.500 -0.096 0.000 1.071 59 K HN 0.352 nan 8.250 nan 0.000 0.502 60 T N -2.893 111.711 114.554 0.083 0.000 2.883 60 T HA 0.388 4.738 4.350 -0.000 0.000 0.284 60 T C 1.674 176.576 174.700 0.337 0.000 1.041 60 T CA -0.833 61.366 62.100 0.164 0.000 1.007 60 T CB 0.447 69.376 68.868 0.101 0.000 1.220 60 T HN 0.326 nan 8.240 nan 0.000 0.552 61 L N 0.385 121.779 121.223 0.286 0.000 2.127 61 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 61 L C 2.217 179.294 176.870 0.347 0.000 1.089 61 L CA 1.483 56.517 54.840 0.323 0.000 0.757 61 L CB -0.736 41.377 42.059 0.090 0.000 0.899 61 L HN 0.696 nan 8.230 nan 0.000 0.434 62 D N -0.032 120.475 120.400 0.178 0.000 2.157 62 D HA -0.219 4.421 4.640 -0.000 0.000 0.191 62 D C 1.076 177.418 176.300 0.070 0.000 1.004 62 D CA 1.421 55.482 54.000 0.102 0.000 0.854 62 D CB -0.228 40.603 40.800 0.053 0.000 0.936 62 D HN 0.166 nan 8.370 nan 0.000 0.446 63 D N -0.999 119.394 120.400 -0.012 0.000 3.179 63 D HA 0.099 4.739 4.640 -0.000 0.000 0.267 63 D C -0.418 175.682 176.300 -0.333 0.000 1.348 63 D CA -0.248 53.667 54.000 -0.143 0.000 0.897 63 D CB -0.612 40.083 40.800 -0.176 0.000 1.062 63 D HN 0.095 nan 8.370 nan 0.000 0.494 64 F N 0.212 120.158 119.950 -0.007 0.000 2.983 64 F HA 0.157 4.684 4.527 0.000 0.000 0.307 64 F C 1.029 176.824 175.800 -0.009 0.000 1.218 64 F CA -0.427 57.568 58.000 -0.008 0.000 1.323 64 F CB 0.107 39.101 39.000 -0.010 0.000 0.989 64 F HN -0.272 nan 8.300 nan 0.000 0.509 65 T N 2.188 116.781 114.554 0.066 0.000 2.903 65 T HA -0.044 4.306 4.350 -0.000 0.000 0.314 65 T C 1.543 176.262 174.700 0.031 0.000 1.078 65 T CA -0.243 61.878 62.100 0.035 0.000 1.114 65 T CB 1.225 70.091 68.868 -0.002 0.000 0.987 65 T HN 0.297 nan 8.240 nan 0.000 0.548 66 L N 1.471 122.710 121.223 0.028 0.000 2.240 66 L HA 0.017 4.357 4.340 -0.000 0.000 0.211 66 L C 2.075 178.950 176.870 0.008 0.000 1.106 66 L CA 1.648 56.502 54.840 0.023 0.000 0.793 66 L CB -0.784 41.288 42.059 0.021 0.000 0.927 66 L HN 0.824 nan 8.230 nan 0.000 0.446 67 E N 1.069 121.269 120.200 0.000 0.000 2.007 67 E HA -0.283 4.067 4.350 -0.000 0.000 0.203 67 E C 1.691 178.280 176.600 -0.018 0.000 1.020 67 E CA 2.125 58.519 56.400 -0.009 0.000 0.845 67 E CB -0.104 29.589 29.700 -0.012 0.000 0.779 67 E HN 0.685 nan 8.360 nan 0.000 0.466 68 N N 0.486 119.166 118.700 -0.034 0.000 2.364 68 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 68 N C 2.052 177.534 175.510 -0.047 0.000 1.022 68 N CA 0.958 53.976 53.050 -0.054 0.000 0.883 68 N CB -0.384 38.046 38.487 -0.095 0.000 0.965 68 N HN 0.074 nan 8.380 nan 0.000 0.438 69 V N 1.406 121.304 119.914 -0.026 0.000 2.295 69 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 69 V C 2.341 178.432 176.094 -0.005 0.000 1.049 69 V CA 1.284 63.581 62.300 -0.004 0.000 1.024 69 V CB -0.413 31.425 31.823 0.024 0.000 0.648 69 V HN 0.148 nan 8.190 nan 0.000 0.447 70 L N 0.087 121.307 121.223 -0.004 0.000 2.240 70 L HA -0.000 4.340 4.340 -0.000 0.000 0.211 70 L C 2.280 179.145 176.870 -0.008 0.000 1.106 70 L CA 1.622 56.460 54.840 -0.003 0.000 0.793 70 L CB -0.593 41.465 42.059 -0.001 0.000 0.927 70 L HN 0.324 nan 8.230 nan 0.000 0.446 71 S N -0.184 115.508 115.700 -0.014 0.000 2.660 71 S HA 0.018 4.488 4.470 -0.000 0.000 0.223 71 S C 0.621 175.210 174.600 -0.018 0.000 0.963 71 S CA -0.060 58.130 58.200 -0.016 0.000 0.932 71 S CB -0.608 62.579 63.200 -0.022 0.000 0.775 71 S HN 0.469 nan 8.310 nan 0.000 0.531 72 N N 1.834 120.524 118.700 -0.016 0.000 2.716 72 N HA -0.180 4.559 4.740 -0.000 0.000 0.250 72 N C 0.696 176.192 175.510 -0.024 0.000 1.033 72 N CA 1.224 54.265 53.050 -0.015 0.000 0.727 72 N CB -0.612 37.870 38.487 -0.009 0.000 0.950 72 N HN 0.771 nan 8.380 nan 0.000 0.541 73 K N -1.623 118.755 120.400 -0.037 0.000 2.402 73 K HA 0.203 4.524 4.320 -0.000 0.000 0.203 73 K C 0.016 176.569 176.600 -0.078 0.000 1.077 73 K CA 0.046 56.303 56.287 -0.050 0.000 1.051 73 K CB 0.883 33.352 32.500 -0.051 0.000 0.907 73 K HN -0.015 nan 8.250 nan 0.000 0.554 74 V N 1.713 121.578 119.914 -0.083 0.000 2.588 74 V HA 0.354 4.474 4.120 -0.000 0.000 0.304 74 V C -0.866 175.209 176.094 -0.032 0.000 1.042 74 V CA -0.468 61.768 62.300 -0.107 0.000 0.877 74 V CB 2.038 33.741 31.823 -0.200 0.000 0.996 74 V HN 0.306 nan 8.190 nan 0.000 0.425 75 T N 2.968 117.522 114.554 -0.001 0.000 2.907 75 T HA 0.555 4.905 4.350 -0.000 0.000 0.290 75 T C 1.275 176.011 174.700 0.060 0.000 1.066 75 T CA 0.271 62.386 62.100 0.025 0.000 1.012 75 T CB 1.871 70.749 68.868 0.017 0.000 1.184 75 T HN 0.807 nan 8.240 nan 0.000 0.522 76 A N 0.889 123.739 122.820 0.050 0.000 1.906 76 A HA -0.280 4.040 4.320 -0.000 0.000 0.222 76 A C 2.073 179.688 177.584 0.052 0.000 1.282 76 A CA 2.447 54.513 52.037 0.048 0.000 0.675 76 A CB -1.024 17.993 19.000 0.029 0.000 0.838 76 A HN 0.747 nan 8.150 nan 0.000 0.469 77 Q N -0.708 119.116 119.800 0.041 0.000 2.364 77 Q HA -0.100 4.240 4.340 -0.000 0.000 0.207 77 Q C 1.225 177.259 176.000 0.056 0.000 0.970 77 Q CA 1.401 57.227 55.803 0.038 0.000 0.888 77 Q CB -0.134 28.620 28.738 0.027 0.000 0.951 77 Q HN 0.698 nan 8.270 nan 0.000 0.469 78 D N -0.852 119.595 120.400 0.080 0.000 2.317 78 D HA -0.045 4.595 4.640 -0.000 0.000 0.211 78 D C 0.411 176.850 176.300 0.231 0.000 0.966 78 D CA 0.699 54.778 54.000 0.133 0.000 0.876 78 D CB 0.178 41.042 40.800 0.108 0.000 0.927 78 D HN 0.423 nan 8.370 nan 0.000 0.519 79 M N 0.577 120.285 119.600 0.179 0.000 2.859 79 M HA 0.242 4.722 4.480 -0.000 0.000 0.297 79 M C -0.190 176.119 176.300 0.014 0.000 1.268 79 M CA -0.010 55.362 55.300 0.118 0.000 1.003 79 M CB 0.374 33.034 32.600 0.101 0.000 1.308 79 M HN -0.364 nan 8.290 nan 0.000 0.502 80 R N 1.203 121.718 120.500 0.025 0.000 2.437 80 R HA 0.553 4.893 4.340 -0.000 0.000 0.310 80 R C -0.453 175.834 176.300 -0.020 0.000 0.955 80 R CA -0.706 55.390 56.100 -0.007 0.000 0.851 80 R CB 2.602 32.903 30.300 0.001 0.000 1.161 80 R HN 0.322 nan 8.270 nan 0.000 0.446 81 I N 2.949 123.490 120.570 -0.049 0.000 2.775 81 I HA -0.066 4.104 4.170 -0.000 0.000 0.290 81 I C 0.499 176.593 176.117 -0.039 0.000 1.203 81 I CA 0.646 61.912 61.300 -0.057 0.000 1.433 81 I CB 0.730 38.678 38.000 -0.086 0.000 1.354 81 I HN 0.718 nan 8.210 nan 0.000 0.579 82 T N 5.090 119.628 114.554 -0.027 0.000 2.902 82 T HA 0.427 4.777 4.350 -0.000 0.000 0.280 82 T C -1.670 173.015 174.700 -0.026 0.000 0.992 82 T CA -1.530 60.560 62.100 -0.017 0.000 1.015 82 T CB 1.333 70.201 68.868 -0.001 0.000 1.044 82 T HN 0.469 nan 8.240 nan 0.000 0.520 83 P HA -0.034 nan 4.420 nan 0.000 0.219 83 P C 0.947 178.237 177.300 -0.017 0.000 1.150 83 P CA 1.001 64.090 63.100 -0.018 0.000 0.814 83 P CB 0.160 31.855 31.700 -0.008 0.000 0.787 84 E N -0.132 120.060 120.200 -0.014 0.000 2.051 84 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 84 E C 2.121 178.715 176.600 -0.010 0.000 0.991 84 E CA 1.902 58.292 56.400 -0.018 0.000 0.799 84 E CB -1.430 28.257 29.700 -0.021 0.000 0.748 84 E HN 0.240 nan 8.360 nan 0.000 0.449 85 T N 1.070 115.620 114.554 -0.006 0.000 2.746 85 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 85 T C 1.882 176.565 174.700 -0.028 0.000 1.039 85 T CA 0.855 62.956 62.100 0.001 0.000 1.142 85 T CB -0.275 68.585 68.868 -0.013 0.000 0.866 85 T HN 0.054 nan 8.240 nan 0.000 0.444 86 L N 0.240 121.423 121.223 -0.066 0.000 2.127 86 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 86 L C 2.842 179.707 176.870 -0.008 0.000 1.089 86 L CA 1.323 56.098 54.840 -0.108 0.000 0.757 86 L CB -0.385 41.609 42.059 -0.109 0.000 0.899 86 L HN 0.168 nan 8.230 nan 0.000 0.434 87 R N -1.039 119.468 120.500 0.012 0.000 2.119 87 R HA -0.076 4.264 4.340 -0.000 0.000 0.222 87 R C 2.093 178.428 176.300 0.059 0.000 1.088 87 R CA 0.573 56.696 56.100 0.039 0.000 0.984 87 R CB -0.116 30.191 30.300 0.012 0.000 0.884 87 R HN 0.133 nan 8.270 nan 0.000 0.447 88 L N 1.008 122.264 121.223 0.056 0.000 2.046 88 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 88 L C 2.298 179.273 176.870 0.175 0.000 1.077 88 L CA 1.743 56.648 54.840 0.109 0.000 0.747 88 L CB -0.743 41.402 42.059 0.145 0.000 0.896 88 L HN 0.130 nan 8.230 nan 0.000 0.432 89 Q N -0.757 119.137 119.800 0.157 0.000 2.096 89 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 89 Q C 2.374 178.615 176.000 0.403 0.000 0.982 89 Q CA 1.681 57.628 55.803 0.240 0.000 0.850 89 Q CB -0.683 28.061 28.738 0.010 0.000 0.901 89 Q HN 0.529 nan 8.270 nan 0.000 0.422 90 A N 1.248 124.289 122.820 0.368 0.000 1.940 90 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 90 A C 2.396 180.071 177.584 0.150 0.000 1.176 90 A CA 2.189 54.401 52.037 0.292 0.000 0.631 90 A CB -0.537 18.587 19.000 0.206 0.000 0.814 90 A HN 0.509 nan 8.150 nan 0.000 0.446 91 S N -0.073 115.705 115.700 0.130 0.000 2.395 91 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 91 S C 1.842 176.500 174.600 0.097 0.000 1.027 91 S CA 1.091 59.344 58.200 0.089 0.000 0.965 91 S CB -0.739 62.504 63.200 0.072 0.000 0.812 91 S HN 0.468 nan 8.310 nan 0.000 0.482 92 I N 2.747 123.403 120.570 0.143 0.000 2.208 92 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 92 I C 3.084 179.233 176.117 0.054 0.000 1.097 92 I CA 1.248 62.623 61.300 0.125 0.000 1.363 92 I CB -0.736 37.382 38.000 0.198 0.000 1.051 92 I HN 0.407 nan 8.210 nan 0.000 0.413 93 A N 0.633 123.490 122.820 0.061 0.000 1.908 93 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 93 A C 2.384 179.937 177.584 -0.051 0.000 1.181 93 A CA 2.190 54.204 52.037 -0.038 0.000 0.627 93 A CB -0.549 18.367 19.000 -0.140 0.000 0.818 93 A HN 0.372 nan 8.150 nan 0.000 0.445 94 K N -0.836 119.553 120.400 -0.019 0.000 2.103 94 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 94 K C 1.615 178.209 176.600 -0.011 0.000 1.052 94 K CA 1.442 57.717 56.287 -0.020 0.000 0.945 94 K CB -0.177 32.322 32.500 -0.003 0.000 0.722 94 K HN 0.395 nan 8.250 nan 0.000 0.443 95 D N -0.305 120.098 120.400 0.005 0.000 2.264 95 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 95 D C 1.029 177.323 176.300 -0.010 0.000 0.966 95 D CA 0.913 54.918 54.000 0.008 0.000 0.864 95 D CB 0.154 40.973 40.800 0.032 0.000 0.933 95 D HN 0.318 nan 8.370 nan 0.000 0.499 96 A N -1.094 121.707 122.820 -0.031 0.000 2.307 96 A HA 0.511 4.831 4.320 -0.000 0.000 0.218 96 A C 1.712 179.267 177.584 -0.049 0.000 1.228 96 A CA 0.668 52.675 52.037 -0.051 0.000 0.857 96 A CB -0.348 18.599 19.000 -0.088 0.000 0.897 96 A HN 0.303 nan 8.150 nan 0.000 0.495 97 G N -0.341 108.435 108.800 -0.040 0.000 2.143 97 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.249 97 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.249 97 G C 0.306 175.174 174.900 -0.054 0.000 0.981 97 G CA 0.284 45.361 45.100 -0.040 0.000 0.665 97 G HN 0.564 nan 8.290 nan 0.000 0.528 98 R N 0.444 120.900 120.500 -0.073 0.000 3.070 98 R HA 0.364 4.704 4.340 -0.000 0.000 0.252 98 R C 0.474 176.706 176.300 -0.114 0.000 1.370 98 R CA -0.434 55.607 56.100 -0.098 0.000 1.482 98 R CB 0.379 30.603 30.300 -0.127 0.000 1.220 98 R HN 0.123 nan 8.270 nan 0.000 0.622 99 D N 1.505 121.855 120.400 -0.083 0.000 2.097 99 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 99 D C 1.544 177.788 176.300 -0.094 0.000 0.989 99 D CA 1.482 55.438 54.000 -0.074 0.000 0.827 99 D CB 0.316 41.088 40.800 -0.046 0.000 0.966 99 D HN 0.212 nan 8.370 nan 0.000 0.456 100 R N -0.037 120.407 120.500 -0.093 0.000 2.105 100 R HA -0.073 4.267 4.340 -0.000 0.000 0.239 100 R C 2.090 178.289 176.300 -0.169 0.000 1.135 100 R CA 0.458 56.498 56.100 -0.100 0.000 0.967 100 R CB -0.578 29.679 30.300 -0.072 0.000 0.861 100 R HN 0.149 nan 8.270 nan 0.000 0.442 101 L N 0.496 121.572 121.223 -0.245 0.000 2.017 101 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 101 L C 2.127 178.647 176.870 -0.583 0.000 1.073 101 L CA 2.108 56.676 54.840 -0.453 0.000 0.745 101 L CB -0.967 40.788 42.059 -0.507 0.000 0.894 101 L HN 0.202 nan 8.230 nan 0.000 0.432 102 A N -0.555 122.040 122.820 -0.375 0.000 1.892 102 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 102 A C 2.446 179.975 177.584 -0.093 0.000 1.188 102 A CA 2.398 54.314 52.037 -0.202 0.000 0.631 102 A CB -0.808 18.137 19.000 -0.091 0.000 0.822 102 A HN 0.621 nan 8.150 nan 0.000 0.447 103 M N -0.256 119.287 119.600 -0.094 0.000 2.080 103 M HA -0.245 4.235 4.480 -0.000 0.000 0.260 103 M C 2.045 178.312 176.300 -0.056 0.000 1.068 103 M CA 2.608 57.874 55.300 -0.057 0.000 1.109 103 M CB -0.457 32.109 32.600 -0.057 0.000 1.342 103 M HN 0.551 nan 8.290 nan 0.000 0.405 104 N N 0.369 119.013 118.700 -0.093 0.000 2.104 104 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 104 N C 1.379 176.961 175.510 0.120 0.000 1.024 104 N CA 1.930 54.952 53.050 -0.047 0.000 0.853 104 N CB -0.398 38.039 38.487 -0.082 0.000 1.008 104 N HN 0.325 nan 8.380 nan 0.000 0.424 105 F N 1.135 121.056 119.950 -0.047 0.000 2.216 105 F HA 0.010 4.537 4.527 -0.000 0.000 0.300 105 F C 2.365 178.143 175.800 -0.036 0.000 1.085 105 F CA 0.764 58.744 58.000 -0.033 0.000 1.326 105 F CB -0.939 38.053 39.000 -0.014 0.000 1.027 105 F HN 0.257 nan 8.300 nan 0.000 0.497 106 E N -0.192 120.091 120.200 0.138 0.000 2.046 106 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 106 E C 2.374 178.988 176.600 0.024 0.000 0.982 106 E CA 0.653 57.092 56.400 0.064 0.000 0.800 106 E CB -0.003 29.718 29.700 0.035 0.000 0.756 106 E HN 0.273 nan 8.360 nan 0.000 0.449 107 R N 0.235 120.732 120.500 -0.006 0.000 2.091 107 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 107 R C 2.320 178.602 176.300 -0.031 0.000 1.136 107 R CA 1.199 57.272 56.100 -0.046 0.000 0.959 107 R CB -0.314 29.909 30.300 -0.130 0.000 0.856 107 R HN 0.112 nan 8.270 nan 0.000 0.437 108 A N 1.319 124.136 122.820 -0.005 0.000 1.898 108 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 108 A C 2.423 179.992 177.584 -0.026 0.000 1.181 108 A CA 1.469 53.496 52.037 -0.017 0.000 0.620 108 A CB -0.637 18.364 19.000 0.003 0.000 0.819 108 A HN 0.382 nan 8.150 nan 0.000 0.442 109 A N 0.140 122.953 122.820 -0.011 0.000 1.903 109 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 109 A C 1.894 179.471 177.584 -0.011 0.000 1.191 109 A CA 1.999 54.028 52.037 -0.013 0.000 0.638 109 A CB -0.765 18.236 19.000 0.002 0.000 0.823 109 A HN 0.663 nan 8.150 nan 0.000 0.451 110 E N -0.388 119.808 120.200 -0.006 0.000 2.049 110 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 110 E C 1.825 178.411 176.600 -0.024 0.000 1.007 110 E CA 1.471 57.869 56.400 -0.002 0.000 0.809 110 E CB -0.355 29.347 29.700 0.004 0.000 0.749 110 E HN 0.664 nan 8.360 nan 0.000 0.450 111 L N 1.148 122.345 121.223 -0.043 0.000 2.552 111 L HA -0.067 4.273 4.340 -0.000 0.000 0.227 111 L C 2.671 179.493 176.870 -0.081 0.000 1.146 111 L CA 0.960 55.755 54.840 -0.075 0.000 0.858 111 L CB -0.696 41.322 42.059 -0.068 0.000 0.969 111 L HN 0.293 nan 8.230 nan 0.000 0.451 112 T N -2.597 111.923 114.554 -0.057 0.000 2.849 112 T HA -0.171 4.179 4.350 -0.000 0.000 0.270 112 T C 1.891 176.558 174.700 -0.055 0.000 1.066 112 T CA 1.095 63.164 62.100 -0.052 0.000 1.130 112 T CB -0.167 68.679 68.868 -0.037 0.000 0.864 112 T HN 0.328 nan 8.240 nan 0.000 0.481 113 A N 1.050 123.838 122.820 -0.053 0.000 2.016 113 A HA 0.382 4.702 4.320 -0.000 0.000 0.217 113 A C 1.263 178.746 177.584 -0.168 0.000 1.162 113 A CA 0.208 52.225 52.037 -0.034 0.000 0.662 113 A CB -0.517 18.516 19.000 0.055 0.000 0.812 113 A HN 0.452 nan 8.150 nan 0.000 0.450 114 V N 2.259 121.963 119.914 -0.349 0.000 2.585 114 V HA 0.142 4.262 4.120 -0.000 0.000 0.296 114 V C -2.147 173.777 176.094 -0.284 0.000 1.035 114 V CA -1.304 60.637 62.300 -0.599 0.000 1.084 114 V CB 0.407 31.917 31.823 -0.521 0.000 0.953 114 V HN 0.258 nan 8.190 nan 0.000 0.483 115 P HA 0.059 nan 4.420 nan 0.000 0.268 115 P C 0.434 177.697 177.300 -0.061 0.000 1.208 115 P CA -0.079 62.977 63.100 -0.075 0.000 0.777 115 P CB 0.576 32.271 31.700 -0.008 0.000 0.875 116 D N 1.315 121.697 120.400 -0.031 0.000 2.103 116 D HA -0.189 4.451 4.640 -0.000 0.000 0.190 116 D C 1.364 177.659 176.300 -0.008 0.000 0.997 116 D CA 1.721 55.708 54.000 -0.022 0.000 0.833 116 D CB -0.511 40.283 40.800 -0.011 0.000 0.961 116 D HN 0.556 nan 8.370 nan 0.000 0.447 117 D N -0.022 120.381 120.400 0.005 0.000 2.312 117 D HA -0.136 4.504 4.640 -0.000 0.000 0.211 117 D C 1.963 178.278 176.300 0.025 0.000 0.964 117 D CA 0.473 54.485 54.000 0.020 0.000 0.877 117 D CB -0.204 40.610 40.800 0.024 0.000 0.924 117 D HN 0.010 nan 8.370 nan 0.000 0.515 118 R N 0.719 121.225 120.500 0.010 0.000 2.073 118 R HA 0.014 4.354 4.340 -0.000 0.000 0.229 118 R C 2.241 178.544 176.300 0.004 0.000 1.120 118 R CA 0.551 56.657 56.100 0.010 0.000 0.967 118 R CB -0.775 29.520 30.300 -0.008 0.000 0.862 118 R HN 0.098 nan 8.270 nan 0.000 0.436 119 I N 0.920 121.478 120.570 -0.019 0.000 2.118 119 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 119 I C 2.199 178.356 176.117 0.067 0.000 1.070 119 I CA 1.440 62.742 61.300 0.003 0.000 1.327 119 I CB -1.049 36.936 38.000 -0.025 0.000 1.034 119 I HN 0.213 nan 8.210 nan 0.000 0.405 120 L N 0.220 121.482 121.223 0.065 0.000 2.043 120 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 120 L C 2.523 179.468 176.870 0.125 0.000 1.075 120 L CA 1.496 56.407 54.840 0.118 0.000 0.752 120 L CB -0.544 41.565 42.059 0.084 0.000 0.891 120 L HN 0.291 nan 8.230 nan 0.000 0.432 121 E N 0.055 120.302 120.200 0.078 0.000 2.051 121 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 121 E C 2.305 178.944 176.600 0.064 0.000 0.991 121 E CA 1.259 57.697 56.400 0.063 0.000 0.799 121 E CB -0.075 29.656 29.700 0.050 0.000 0.748 121 E HN 0.467 nan 8.360 nan 0.000 0.449 122 I N 0.391 121.006 120.570 0.076 0.000 2.208 122 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 122 I C 2.458 178.639 176.117 0.106 0.000 1.097 122 I CA 1.156 62.504 61.300 0.080 0.000 1.363 122 I CB -0.423 37.625 38.000 0.080 0.000 1.051 122 I HN 0.204 nan 8.210 nan 0.000 0.413 123 Y N 2.493 122.817 120.300 0.041 0.000 2.128 123 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 123 Y C 2.422 178.355 175.900 0.055 0.000 1.154 123 Y CA 1.707 59.839 58.100 0.052 0.000 1.149 123 Y CB -0.570 37.914 38.460 0.040 0.000 0.976 123 Y HN 0.173 nan 8.280 nan 0.000 0.505 124 N N 0.413 118.976 118.700 -0.229 0.000 2.166 124 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 124 N C 1.957 177.372 175.510 -0.158 0.000 1.019 124 N CA 1.298 54.189 53.050 -0.264 0.000 0.856 124 N CB -0.469 37.971 38.487 -0.078 0.000 0.993 124 N HN 0.529 nan 8.380 nan 0.000 0.426 125 A N 1.218 123.998 122.820 -0.067 0.000 1.969 125 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 125 A C 2.223 179.801 177.584 -0.009 0.000 1.169 125 A CA 0.727 52.751 52.037 -0.023 0.000 0.635 125 A CB -0.555 18.445 19.000 0.001 0.000 0.810 125 A HN 0.197 nan 8.150 nan 0.000 0.445 126 L N -0.454 120.751 121.223 -0.030 0.000 2.551 126 L HA -0.035 4.305 4.340 -0.000 0.000 0.228 126 L C 1.175 178.082 176.870 0.062 0.000 1.153 126 L CA 0.112 54.984 54.840 0.053 0.000 0.851 126 L CB -0.260 41.842 42.059 0.072 0.000 0.959 126 L HN 0.304 nan 8.230 nan 0.000 0.451 127 R N 0.358 120.780 120.500 -0.129 0.000 2.577 127 R HA 0.245 4.585 4.340 -0.000 0.000 0.269 127 R C -2.198 174.001 176.300 -0.170 0.000 1.084 127 R CA -1.948 54.039 56.100 -0.188 0.000 1.163 127 R CB -0.357 29.782 30.300 -0.269 0.000 1.100 127 R HN -0.188 nan 8.270 nan 0.000 0.547 128 P HA -0.049 nan 4.420 nan 0.000 0.265 128 P C -0.953 176.149 177.300 -0.330 0.000 1.193 128 P CA 0.303 63.071 63.100 -0.554 0.000 0.765 128 P CB 0.060 31.343 31.700 -0.694 0.000 0.823 129 Y N 0.333 120.602 120.300 -0.051 0.000 4.079 129 Y HA -0.252 4.298 4.550 -0.000 0.000 0.223 129 Y C 1.470 177.368 175.900 -0.003 0.000 1.155 129 Y CA 0.383 58.471 58.100 -0.019 0.000 1.805 129 Y CB -2.177 36.266 38.460 -0.028 0.000 1.571 129 Y HN 0.420 nan 8.280 nan 0.000 0.654 130 R N -0.439 120.111 120.500 0.084 0.000 2.189 130 R HA 0.286 4.626 4.340 -0.000 0.000 0.203 130 R C 0.470 176.804 176.300 0.057 0.000 1.012 130 R CA 0.746 56.880 56.100 0.057 0.000 1.015 130 R CB 0.467 30.773 30.300 0.010 0.000 0.938 130 R HN 0.251 nan 8.270 nan 0.000 0.472 131 S N -0.432 115.310 115.700 0.070 0.000 2.595 131 S HA 0.395 4.865 4.470 -0.000 0.000 0.281 131 S C -0.253 174.387 174.600 0.066 0.000 1.117 131 S CA -0.755 57.477 58.200 0.054 0.000 0.873 131 S CB 2.609 65.832 63.200 0.038 0.000 1.108 131 S HN 0.269 nan 8.310 nan 0.000 0.477 132 T N -1.113 113.466 114.554 0.043 0.000 2.897 132 T HA 0.462 4.812 4.350 -0.000 0.000 0.278 132 T C 1.038 175.748 174.700 0.017 0.000 0.981 132 T CA -0.722 61.400 62.100 0.037 0.000 0.973 132 T CB 0.952 69.836 68.868 0.027 0.000 1.092 132 T HN 0.529 nan 8.240 nan 0.000 0.543 133 K N 0.070 120.476 120.400 0.011 0.000 2.057 133 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 133 K C 1.925 178.514 176.600 -0.019 0.000 1.049 133 K CA 1.704 57.983 56.287 -0.012 0.000 0.931 133 K CB -0.177 32.319 32.500 -0.006 0.000 0.714 133 K HN 0.672 nan 8.250 nan 0.000 0.440 134 E N 0.633 120.829 120.200 -0.006 0.000 2.107 134 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 134 E C 1.760 178.357 176.600 -0.004 0.000 0.982 134 E CA 1.227 57.624 56.400 -0.005 0.000 0.809 134 E CB 0.075 29.775 29.700 0.001 0.000 0.756 134 E HN 0.365 nan 8.360 nan 0.000 0.459 135 E N 0.492 120.691 120.200 -0.000 0.000 2.049 135 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 135 E C 2.089 178.684 176.600 -0.008 0.000 1.007 135 E CA 1.055 57.456 56.400 0.002 0.000 0.809 135 E CB -0.219 29.486 29.700 0.009 0.000 0.749 135 E HN 0.228 nan 8.360 nan 0.000 0.450 136 L N 0.529 121.735 121.223 -0.028 0.000 2.046 136 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 136 L C 2.511 179.355 176.870 -0.042 0.000 1.077 136 L CA 0.916 55.723 54.840 -0.055 0.000 0.747 136 L CB -0.394 41.592 42.059 -0.121 0.000 0.896 136 L HN 0.177 nan 8.230 nan 0.000 0.432 137 L N -0.530 120.671 121.223 -0.037 0.000 2.141 137 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 137 L C 2.843 179.709 176.870 -0.007 0.000 1.094 137 L CA 0.957 55.782 54.840 -0.025 0.000 0.763 137 L CB -0.726 41.319 42.059 -0.023 0.000 0.908 137 L HN 0.215 nan 8.230 nan 0.000 0.437 138 A N 0.632 123.451 122.820 -0.002 0.000 1.855 138 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 138 A C 2.237 179.833 177.584 0.020 0.000 1.191 138 A CA 1.487 53.529 52.037 0.008 0.000 0.613 138 A CB -0.674 18.331 19.000 0.010 0.000 0.829 138 A HN 0.302 nan 8.150 nan 0.000 0.442 139 I N -0.005 120.578 120.570 0.021 0.000 2.145 139 I HA -0.377 3.793 4.170 -0.000 0.000 0.244 139 I C 2.981 179.127 176.117 0.049 0.000 1.075 139 I CA 1.391 62.715 61.300 0.040 0.000 1.332 139 I CB -0.415 37.604 38.000 0.032 0.000 1.033 139 I HN 0.381 nan 8.210 nan 0.000 0.410 140 A N 0.464 123.301 122.820 0.028 0.000 1.902 140 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 140 A C 1.918 179.526 177.584 0.040 0.000 1.181 140 A CA 2.174 54.233 52.037 0.036 0.000 0.623 140 A CB -0.613 18.395 19.000 0.014 0.000 0.818 140 A HN 0.399 nan 8.150 nan 0.000 0.443 141 D N -0.183 120.233 120.400 0.026 0.000 2.144 141 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 141 D C 1.574 177.891 176.300 0.028 0.000 0.984 141 D CA 1.512 55.525 54.000 0.021 0.000 0.834 141 D CB -0.468 40.337 40.800 0.009 0.000 0.955 141 D HN 0.493 nan 8.370 nan 0.000 0.465 142 D N 0.435 120.861 120.400 0.044 0.000 2.104 142 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 142 D C 2.230 178.603 176.300 0.122 0.000 0.994 142 D CA 0.637 54.671 54.000 0.058 0.000 0.830 142 D CB -0.257 40.602 40.800 0.097 0.000 0.959 142 D HN 0.127 nan 8.370 nan 0.000 0.452 143 L N 0.064 121.387 121.223 0.166 0.000 2.042 143 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 143 L C 2.553 179.513 176.870 0.150 0.000 1.076 143 L CA 1.557 56.524 54.840 0.212 0.000 0.749 143 L CB -0.389 41.751 42.059 0.136 0.000 0.893 143 L HN 0.186 nan 8.230 nan 0.000 0.432 144 E N -0.500 119.751 120.200 0.085 0.000 2.016 144 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 144 E C 2.188 178.806 176.600 0.029 0.000 0.985 144 E CA 1.527 57.960 56.400 0.054 0.000 0.802 144 E CB 0.128 29.850 29.700 0.036 0.000 0.762 144 E HN 0.303 nan 8.360 nan 0.000 0.448 145 S N 0.243 115.945 115.700 0.003 0.000 2.345 145 S HA -0.027 4.443 4.470 -0.000 0.000 0.219 145 S C 1.985 176.540 174.600 -0.074 0.000 1.031 145 S CA 0.717 58.899 58.200 -0.029 0.000 0.984 145 S CB -0.209 62.968 63.200 -0.038 0.000 0.874 145 S HN 0.210 nan 8.310 nan 0.000 0.451 146 R N -0.444 119.967 120.500 -0.149 0.000 2.073 146 R HA 0.034 4.374 4.340 -0.000 0.000 0.229 146 R C 1.260 177.334 176.300 -0.377 0.000 1.120 146 R CA 1.182 57.070 56.100 -0.352 0.000 0.967 146 R CB -0.153 29.750 30.300 -0.662 0.000 0.862 146 R HN 0.446 nan 8.270 nan 0.000 0.436 147 Y N -0.204 120.101 120.300 0.009 0.000 2.481 147 Y HA 0.188 4.738 4.550 -0.000 0.000 0.247 147 Y C 0.203 176.108 175.900 0.008 0.000 1.151 147 Y CA -0.314 57.792 58.100 0.009 0.000 1.238 147 Y CB 0.473 38.940 38.460 0.012 0.000 1.179 147 Y HN 0.023 nan 8.280 nan 0.000 0.524 148 Q N -0.285 119.587 119.800 0.120 0.000 2.478 148 Q HA -0.199 4.141 4.340 -0.000 0.000 0.286 148 Q C 0.101 176.151 176.000 0.082 0.000 1.299 148 Q CA 0.441 56.289 55.803 0.074 0.000 0.826 148 Q CB -1.522 27.247 28.738 0.053 0.000 1.199 148 Q HN 0.431 nan 8.270 nan 0.000 0.451 149 A N 0.435 123.317 122.820 0.103 0.000 3.016 149 A HA 0.317 4.637 4.320 -0.000 0.000 0.303 149 A C 0.836 178.458 177.584 0.063 0.000 1.507 149 A CA -0.345 51.739 52.037 0.079 0.000 1.196 149 A CB 0.318 19.370 19.000 0.086 0.000 1.169 149 A HN 0.194 nan 8.150 nan 0.000 0.544 150 K N 0.927 121.357 120.400 0.049 0.000 2.026 150 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 150 K C 1.424 178.053 176.600 0.048 0.000 1.048 150 K CA 1.867 58.180 56.287 0.044 0.000 0.929 150 K CB -0.343 32.176 32.500 0.032 0.000 0.713 150 K HN 0.727 nan 8.250 nan 0.000 0.439 151 I N 0.029 120.624 120.570 0.041 0.000 2.202 151 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 151 I C 2.009 178.172 176.117 0.076 0.000 1.091 151 I CA 1.040 62.368 61.300 0.048 0.000 1.368 151 I CB -0.398 37.613 38.000 0.019 0.000 1.058 151 I HN 0.131 nan 8.210 nan 0.000 0.410 152 C N 0.996 120.331 119.300 0.058 0.000 2.432 152 C HA -0.025 4.435 4.460 -0.000 0.000 0.280 152 C C 3.149 178.231 174.990 0.154 0.000 1.353 152 C CA 0.537 59.617 59.018 0.104 0.000 1.766 152 C CB -1.494 26.282 27.740 0.060 0.000 1.924 152 C HN 0.580 nan 8.230 nan 0.000 0.509 153 A N 0.968 123.850 122.820 0.103 0.000 1.873 153 A HA 0.144 4.464 4.320 -0.000 0.000 0.215 153 A C 2.410 180.040 177.584 0.077 0.000 1.186 153 A CA 1.851 53.938 52.037 0.082 0.000 0.616 153 A CB -0.911 18.128 19.000 0.064 0.000 0.823 153 A HN 0.540 nan 8.150 nan 0.000 0.442 154 A N -1.248 121.623 122.820 0.085 0.000 1.933 154 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 154 A C 2.023 179.666 177.584 0.099 0.000 1.175 154 A CA 1.558 53.639 52.037 0.073 0.000 0.628 154 A CB -0.725 18.316 19.000 0.069 0.000 0.814 154 A HN 0.628 nan 8.150 nan 0.000 0.444 155 F N 0.818 120.763 119.950 -0.008 0.000 2.095 155 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 155 F C 2.259 178.038 175.800 -0.035 0.000 1.104 155 F CA 2.133 60.126 58.000 -0.012 0.000 1.232 155 F CB -0.319 38.683 39.000 0.002 0.000 0.987 155 F HN 0.036 nan 8.300 nan 0.000 0.475 156 V N 1.141 121.087 119.914 0.053 0.000 2.407 156 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 156 V C 2.473 178.468 176.094 -0.165 0.000 1.055 156 V CA 2.147 64.395 62.300 -0.087 0.000 1.049 156 V CB -0.713 31.118 31.823 0.014 0.000 0.662 156 V HN 0.305 nan 8.190 nan 0.000 0.455 157 R N -0.017 120.426 120.500 -0.095 0.000 2.075 157 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 157 R C 2.361 178.580 176.300 -0.136 0.000 1.126 157 R CA 1.568 57.609 56.100 -0.097 0.000 0.963 157 R CB -0.411 29.862 30.300 -0.045 0.000 0.858 157 R HN 0.658 nan 8.270 nan 0.000 0.435 158 E N 1.210 121.325 120.200 -0.141 0.000 2.085 158 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 158 E C 1.974 178.432 176.600 -0.237 0.000 0.994 158 E CA 1.320 57.625 56.400 -0.158 0.000 0.801 158 E CB -0.046 29.568 29.700 -0.143 0.000 0.743 158 E HN 0.321 nan 8.360 nan 0.000 0.453 159 A N 1.401 123.992 122.820 -0.383 0.000 1.883 159 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 159 A C 2.465 179.702 177.584 -0.578 0.000 1.186 159 A CA 2.181 53.903 52.037 -0.525 0.000 0.624 159 A CB -0.968 17.607 19.000 -0.708 0.000 0.822 159 A HN 0.455 nan 8.150 nan 0.000 0.444 160 A N -0.296 122.259 122.820 -0.442 0.000 1.908 160 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 160 A C 2.469 179.952 177.584 -0.168 0.000 1.181 160 A CA 2.781 54.625 52.037 -0.322 0.000 0.627 160 A CB -1.526 17.355 19.000 -0.199 0.000 0.818 160 A HN 0.827 nan 8.150 nan 0.000 0.445 161 T N -1.516 112.964 114.554 -0.122 0.000 2.746 161 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 161 T C 1.798 176.488 174.700 -0.017 0.000 1.039 161 T CA 1.512 63.579 62.100 -0.055 0.000 1.142 161 T CB -0.516 68.325 68.868 -0.045 0.000 0.866 161 T HN 0.288 nan 8.240 nan 0.000 0.444 162 L N -0.971 120.244 121.223 -0.014 0.000 2.179 162 L HA 0.075 4.415 4.340 -0.000 0.000 0.208 162 L C 2.638 179.611 176.870 0.171 0.000 1.096 162 L CA 0.811 55.688 54.840 0.061 0.000 0.779 162 L CB -0.519 41.573 42.059 0.055 0.000 0.922 162 L HN 0.178 nan 8.230 nan 0.000 0.443 163 Y N -0.588 119.671 120.300 -0.068 0.000 2.352 163 Y HA -0.142 4.408 4.550 -0.000 0.000 0.292 163 Y C 2.470 178.348 175.900 -0.035 0.000 1.136 163 Y CA 0.065 58.127 58.100 -0.063 0.000 1.227 163 Y CB -1.213 37.201 38.460 -0.077 0.000 0.991 163 Y HN -0.095 nan 8.280 nan 0.000 0.545 164 V N 0.189 120.182 119.914 0.133 0.000 2.214 164 V HA -0.348 3.772 4.120 -0.000 0.000 0.247 164 V C 2.344 178.471 176.094 0.055 0.000 1.051 164 V CA 2.322 64.665 62.300 0.072 0.000 1.003 164 V CB -0.747 31.098 31.823 0.037 0.000 0.635 164 V HN 0.288 nan 8.190 nan 0.000 0.447 165 E N -0.319 119.907 120.200 0.043 0.000 2.114 165 E HA -0.256 4.094 4.350 -0.000 0.000 0.199 165 E C 2.000 178.615 176.600 0.025 0.000 1.008 165 E CA 1.370 57.788 56.400 0.029 0.000 0.810 165 E CB 0.046 29.761 29.700 0.024 0.000 0.739 165 E HN 0.318 nan 8.360 nan 0.000 0.456 166 R N 0.097 120.613 120.500 0.027 0.000 2.393 166 R HA 0.105 4.445 4.340 -0.000 0.000 0.244 166 R C -0.107 176.188 176.300 -0.010 0.000 0.920 166 R CA -0.041 56.058 56.100 -0.002 0.000 1.076 166 R CB 0.391 30.674 30.300 -0.028 0.000 1.119 166 R HN -0.002 nan 8.270 nan 0.000 0.524 167 K N 0.849 121.263 120.400 0.022 0.000 3.239 167 K HA -0.126 4.194 4.320 -0.000 0.000 0.270 167 K C 0.063 176.690 176.600 0.044 0.000 1.049 167 K CA 0.500 56.818 56.287 0.052 0.000 0.769 167 K CB -0.782 31.757 32.500 0.065 0.000 1.305 167 K HN -0.010 nan 8.250 nan 0.000 0.469 168 K N -0.169 120.193 120.400 -0.063 0.000 2.514 168 K HA 0.271 4.591 4.320 -0.000 0.000 0.207 168 K C 0.465 176.984 176.600 -0.134 0.000 1.035 168 K CA -0.004 56.091 56.287 -0.320 0.000 1.113 168 K CB 0.371 32.426 32.500 -0.741 0.000 0.846 168 K HN 0.267 nan 8.250 nan 0.000 0.491 169 L N 0.654 121.949 121.223 0.119 0.000 2.416 169 L HA 0.335 4.675 4.340 -0.000 0.000 0.263 169 L C 0.635 177.637 176.870 0.221 0.000 1.065 169 L CA -1.041 53.900 54.840 0.168 0.000 0.798 169 L CB 0.520 42.663 42.059 0.139 0.000 1.267 169 L HN -0.074 nan 8.230 nan 0.000 0.467 170 K N 0.300 120.795 120.400 0.158 0.000 2.511 170 K HA 0.146 4.466 4.320 -0.000 0.000 0.280 170 K C 0.836 177.492 176.600 0.093 0.000 1.008 170 K CA 1.152 57.519 56.287 0.133 0.000 1.050 170 K CB 0.103 32.651 32.500 0.080 0.000 0.889 170 K HN 0.732 nan 8.250 nan 0.000 0.484 171 G N 3.435 112.259 108.800 0.040 0.000 2.179 171 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 171 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 171 G C 0.356 175.237 174.900 -0.031 0.000 0.977 171 G CA 0.355 45.447 45.100 -0.014 0.000 0.641 171 G HN 0.802 nan 8.290 nan 0.000 0.533 172 D N 1.597 122.006 120.400 0.016 0.000 2.349 172 D HA 0.085 4.724 4.640 -0.000 0.000 0.224 172 D C 1.119 177.302 176.300 -0.195 0.000 1.029 172 D CA 0.807 54.816 54.000 0.016 0.000 0.879 172 D CB 0.144 41.065 40.800 0.200 0.000 0.906 172 D HN 0.746 nan 8.370 nan 0.000 0.528 173 D N 0.000 120.069 120.400 -0.552 0.000 6.856 173 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 173 D CA 0.000 53.556 54.000 -0.739 0.000 0.868 173 D CB 0.000 40.108 40.800 -1.154 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683