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_G 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 0.000 174.644 174.600 0.073 0.000 1.055 37 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 37 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 38 A N 4.402 127.307 122.820 0.141 0.000 2.475 38 A HA 0.960 5.280 4.320 -0.000 0.000 0.301 38 A C -0.541 177.155 177.584 0.186 0.000 1.059 38 A CA -0.767 51.422 52.037 0.253 0.000 0.710 38 A CB 1.725 20.946 19.000 0.368 0.000 1.288 38 A HN 0.795 nan 8.150 nan 0.000 0.408 39 R N -0.163 120.451 120.500 0.190 0.000 2.930 39 R HA 0.502 4.842 4.340 -0.000 0.000 0.257 39 R C 1.308 177.690 176.300 0.137 0.000 1.107 39 R CA -0.131 56.050 56.100 0.134 0.000 0.999 39 R CB 1.712 32.079 30.300 0.111 0.000 1.209 39 R HN 0.833 nan 8.270 nan 0.000 0.486 40 V N -0.964 119.004 119.914 0.090 0.000 2.594 40 V HA -0.183 3.937 4.120 -0.000 0.000 0.253 40 V C 1.473 177.634 176.094 0.112 0.000 1.069 40 V CA 2.192 64.541 62.300 0.082 0.000 1.082 40 V CB -0.529 31.306 31.823 0.020 0.000 0.680 40 V HN 0.822 nan 8.190 nan 0.000 0.469 41 S N -0.350 115.404 115.700 0.089 0.000 2.547 41 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 41 S C 1.352 175.987 174.600 0.059 0.000 0.980 41 S CA 1.188 59.429 58.200 0.068 0.000 0.941 41 S CB -0.560 62.674 63.200 0.057 0.000 0.763 41 S HN 0.730 nan 8.310 nan 0.000 0.532 42 D N -0.290 120.179 120.400 0.115 0.000 2.350 42 D HA 0.127 4.767 4.640 -0.000 0.000 0.213 42 D C -0.079 176.241 176.300 0.033 0.000 1.031 42 D CA 0.095 54.145 54.000 0.083 0.000 0.861 42 D CB 0.007 40.977 40.800 0.284 0.000 0.926 42 D HN 0.538 nan 8.370 nan 0.000 0.520 43 Y N 2.733 123.019 120.300 -0.022 0.000 2.304 43 Y HA 0.278 4.828 4.550 -0.000 0.000 0.328 43 Y C -2.238 173.623 175.900 -0.064 0.000 1.123 43 Y CA -2.146 55.938 58.100 -0.026 0.000 1.218 43 Y CB 0.959 39.429 38.460 0.016 0.000 1.207 43 Y HN -0.183 nan 8.280 nan 0.000 0.495 44 P HA 0.114 nan 4.420 nan 0.000 0.280 44 P C 0.495 177.517 177.300 -0.463 0.000 1.244 44 P CA -0.028 62.449 63.100 -1.038 0.000 0.784 44 P CB 1.116 32.231 31.700 -0.975 0.000 0.913 45 L N 1.942 122.978 121.223 -0.313 0.000 2.189 45 L HA -0.245 4.095 4.340 -0.000 0.000 0.214 45 L C 2.143 178.891 176.870 -0.204 0.000 1.097 45 L CA 2.090 56.817 54.840 -0.187 0.000 0.764 45 L CB -0.892 41.145 42.059 -0.037 0.000 0.900 45 L HN 0.431 nan 8.230 nan 0.000 0.436 46 A N -0.321 122.378 122.820 -0.202 0.000 2.081 46 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 46 A C 1.856 179.339 177.584 -0.167 0.000 1.158 46 A CA 0.844 52.791 52.037 -0.149 0.000 0.724 46 A CB -0.364 18.562 19.000 -0.122 0.000 0.826 46 A HN 0.475 nan 8.150 nan 0.000 0.463 47 N N -0.548 118.022 118.700 -0.217 0.000 2.336 47 N HA -0.023 4.717 4.740 -0.000 0.000 0.177 47 N C 1.469 176.826 175.510 -0.255 0.000 1.018 47 N CA 0.747 53.676 53.050 -0.201 0.000 0.878 47 N CB 0.110 38.483 38.487 -0.189 0.000 0.997 47 N HN 0.153 nan 8.380 nan 0.000 0.433 48 K N -0.218 119.959 120.400 -0.372 0.000 2.276 48 K HA 0.139 4.459 4.320 -0.000 0.000 0.198 48 K C 0.076 176.201 176.600 -0.792 0.000 1.052 48 K CA 0.879 56.813 56.287 -0.587 0.000 0.984 48 K CB 0.416 32.458 32.500 -0.764 0.000 0.836 48 K HN 0.265 nan 8.250 nan 0.000 0.490 49 H N -0.401 118.371 119.070 -0.495 0.000 3.038 49 H HA 0.201 4.757 4.556 -0.000 0.000 0.223 49 H C -2.087 172.982 175.328 -0.432 0.000 1.400 49 H CA -1.749 53.836 56.048 -0.773 0.000 1.153 49 H CB 0.872 29.582 29.762 -1.755 0.000 2.234 49 H HN -0.052 nan 8.280 nan 0.000 0.541 50 P HA -0.151 nan 4.420 nan 0.000 0.218 50 P C 1.143 178.484 177.300 0.070 0.000 1.148 50 P CA 1.228 64.316 63.100 -0.021 0.000 0.822 50 P CB 0.404 32.084 31.700 -0.032 0.000 0.784 51 E N -1.310 118.951 120.200 0.102 0.000 2.273 51 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 51 E C 1.330 178.126 176.600 0.326 0.000 1.002 51 E CA 0.950 57.461 56.400 0.184 0.000 0.828 51 E CB -1.160 28.659 29.700 0.199 0.000 0.747 51 E HN 0.340 nan 8.360 nan 0.000 0.491 52 W N 0.895 122.214 121.300 0.033 0.000 2.678 52 W HA 0.133 4.793 4.660 -0.000 0.000 0.256 52 W C 0.054 176.579 176.519 0.011 0.000 1.280 52 W CA -0.281 57.068 57.345 0.006 0.000 1.345 52 W CB -0.303 29.154 29.460 -0.006 0.000 1.118 52 W HN -0.186 nan 8.180 nan 0.000 0.629 53 V N 1.877 121.933 119.914 0.236 0.000 2.370 53 V HA 0.307 4.427 4.120 -0.000 0.000 0.279 53 V C 0.102 176.264 176.094 0.115 0.000 1.029 53 V CA -0.899 61.489 62.300 0.146 0.000 0.870 53 V CB 0.913 32.796 31.823 0.100 0.000 0.984 53 V HN -0.215 nan 8.190 nan 0.000 0.451 54 K N 2.098 122.554 120.400 0.094 0.000 2.443 54 K HA 0.670 4.990 4.320 -0.000 0.000 0.251 54 K C -0.009 176.644 176.600 0.088 0.000 0.972 54 K CA -0.707 55.633 56.287 0.089 0.000 0.833 54 K CB 2.510 35.049 32.500 0.065 0.000 1.317 54 K HN 0.792 nan 8.250 nan 0.000 0.441 55 T N -2.041 112.584 114.554 0.118 0.000 2.849 55 T HA 0.350 4.700 4.350 -0.000 0.000 0.276 55 T C 1.243 175.988 174.700 0.075 0.000 0.971 55 T CA -0.269 61.898 62.100 0.112 0.000 0.949 55 T CB 1.308 70.299 68.868 0.206 0.000 1.093 55 T HN 0.550 nan 8.240 nan 0.000 0.545 56 A N 0.466 123.323 122.820 0.061 0.000 2.070 56 A HA 0.050 4.370 4.320 -0.000 0.000 0.220 56 A C 2.059 179.669 177.584 0.044 0.000 1.159 56 A CA 1.607 53.669 52.037 0.043 0.000 0.656 56 A CB -1.342 17.679 19.000 0.035 0.000 0.800 56 A HN 1.105 nan 8.150 nan 0.000 0.453 57 T N -3.655 110.932 114.554 0.055 0.000 3.258 57 T HA 0.213 4.563 4.350 -0.000 0.000 0.263 57 T C 0.332 175.051 174.700 0.032 0.000 0.983 57 T CA 0.180 62.304 62.100 0.041 0.000 0.907 57 T CB -0.947 67.949 68.868 0.046 0.000 1.096 57 T HN 0.555 nan 8.240 nan 0.000 0.556 58 N N 1.800 120.522 118.700 0.035 0.000 2.716 58 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 58 N C -0.616 174.908 175.510 0.022 0.000 1.033 58 N CA 0.436 53.502 53.050 0.028 0.000 0.727 58 N CB -0.320 38.176 38.487 0.014 0.000 0.950 58 N HN 0.607 nan 8.380 nan 0.000 0.541 59 K N 0.313 120.738 120.400 0.042 0.000 2.087 59 K HA 0.295 4.615 4.320 -0.000 0.000 0.255 59 K C 0.303 176.939 176.600 0.061 0.000 0.988 59 K CA -0.236 56.050 56.287 -0.001 0.000 0.915 59 K CB 1.112 33.562 32.500 -0.083 0.000 1.043 59 K HN -0.029 nan 8.250 nan 0.000 0.457 60 T N 1.403 115.960 114.554 0.004 0.000 2.928 60 T HA 0.220 4.570 4.350 -0.000 0.000 0.284 60 T C 1.825 176.605 174.700 0.133 0.000 1.008 60 T CA -0.592 61.543 62.100 0.059 0.000 1.057 60 T CB 0.828 69.704 68.868 0.014 0.000 1.018 60 T HN 0.433 nan 8.240 nan 0.000 0.493 61 L N 1.397 122.725 121.223 0.174 0.000 2.051 61 L HA -0.192 4.148 4.340 -0.000 0.000 0.214 61 L C 1.783 178.761 176.870 0.181 0.000 1.076 61 L CA 1.701 56.674 54.840 0.222 0.000 0.758 61 L CB -0.353 41.774 42.059 0.114 0.000 0.890 61 L HN 0.716 nan 8.230 nan 0.000 0.433 62 D N -0.730 119.716 120.400 0.076 0.000 2.371 62 D HA -0.131 4.509 4.640 -0.000 0.000 0.221 62 D C 1.283 177.566 176.300 -0.028 0.000 0.986 62 D CA 0.521 54.538 54.000 0.030 0.000 0.899 62 D CB 0.006 40.813 40.800 0.012 0.000 0.902 62 D HN 0.282 nan 8.370 nan 0.000 0.530 63 D N -0.430 119.902 120.400 -0.113 0.000 2.355 63 D HA -0.024 4.616 4.640 -0.000 0.000 0.218 63 D C -0.150 175.890 176.300 -0.432 0.000 1.004 63 D CA 0.288 54.106 54.000 -0.303 0.000 0.880 63 D CB 0.089 40.618 40.800 -0.451 0.000 0.911 63 D HN 0.230 nan 8.370 nan 0.000 0.528 64 F N 1.370 121.318 119.950 -0.004 0.000 2.384 64 F HA 0.222 4.749 4.527 0.000 0.000 0.359 64 F C 0.999 176.796 175.800 -0.006 0.000 1.143 64 F CA -0.583 57.414 58.000 -0.005 0.000 1.216 64 F CB 0.453 39.450 39.000 -0.006 0.000 1.512 64 F HN -0.321 nan 8.300 nan 0.000 0.573 65 T N -0.805 113.806 114.554 0.095 0.000 2.924 65 T HA 0.387 4.737 4.350 -0.000 0.000 0.291 65 T C 0.795 175.527 174.700 0.054 0.000 1.045 65 T CA -0.824 61.311 62.100 0.059 0.000 1.015 65 T CB 1.725 70.603 68.868 0.016 0.000 1.103 65 T HN 0.225 nan 8.240 nan 0.000 0.496 66 L N 1.000 122.247 121.223 0.040 0.000 1.989 66 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 66 L C 2.685 179.568 176.870 0.023 0.000 1.071 66 L CA 1.883 56.742 54.840 0.031 0.000 0.749 66 L CB -1.189 40.883 42.059 0.021 0.000 0.890 66 L HN 0.778 nan 8.230 nan 0.000 0.431 67 E N -0.190 120.018 120.200 0.013 0.000 2.033 67 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 67 E C 2.018 178.619 176.600 0.002 0.000 1.011 67 E CA 1.759 58.162 56.400 0.005 0.000 0.815 67 E CB -0.604 29.095 29.700 -0.001 0.000 0.755 67 E HN 0.551 nan 8.360 nan 0.000 0.451 68 N N -0.097 118.599 118.700 -0.006 0.000 2.289 68 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 68 N C 1.784 177.295 175.510 0.001 0.000 1.016 68 N CA 0.769 53.805 53.050 -0.023 0.000 0.872 68 N CB -0.030 38.417 38.487 -0.068 0.000 0.973 68 N HN -0.052 nan 8.380 nan 0.000 0.433 69 V N 0.491 120.424 119.914 0.032 0.000 2.379 69 V HA -0.109 4.011 4.120 -0.000 0.000 0.245 69 V C 2.081 178.194 176.094 0.032 0.000 1.044 69 V CA 1.145 63.477 62.300 0.054 0.000 1.036 69 V CB -0.374 31.495 31.823 0.077 0.000 0.664 69 V HN 0.301 nan 8.190 nan 0.000 0.453 70 L N 0.457 121.693 121.223 0.022 0.000 1.994 70 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 70 L C 2.573 179.449 176.870 0.010 0.000 1.071 70 L CA 1.994 56.843 54.840 0.015 0.000 0.745 70 L CB -0.611 41.455 42.059 0.011 0.000 0.892 70 L HN 0.458 nan 8.230 nan 0.000 0.431 71 S N -0.798 114.905 115.700 0.004 0.000 2.507 71 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 71 S C 0.826 175.426 174.600 -0.000 0.000 0.988 71 S CA 0.491 58.691 58.200 -0.000 0.000 0.944 71 S CB -0.308 62.888 63.200 -0.007 0.000 0.762 71 S HN 0.491 nan 8.310 nan 0.000 0.526 72 N N 0.445 119.148 118.700 0.004 0.000 2.818 72 N HA -0.151 4.589 4.740 -0.000 0.000 0.250 72 N C 0.404 175.911 175.510 -0.004 0.000 1.108 72 N CA 0.883 53.938 53.050 0.007 0.000 0.745 72 N CB -0.999 37.493 38.487 0.009 0.000 1.104 72 N HN 0.554 nan 8.380 nan 0.000 0.557 73 K N 0.094 120.483 120.400 -0.019 0.000 2.148 73 K HA 0.051 4.371 4.320 -0.000 0.000 0.204 73 K C 0.815 177.378 176.600 -0.061 0.000 1.050 73 K CA 0.917 57.179 56.287 -0.041 0.000 0.942 73 K CB 0.429 32.895 32.500 -0.056 0.000 0.724 73 K HN -0.007 nan 8.250 nan 0.000 0.446 74 V N 1.111 120.997 119.914 -0.046 0.000 2.555 74 V HA 0.212 4.332 4.120 -0.000 0.000 0.302 74 V C -0.369 175.771 176.094 0.077 0.000 1.038 74 V CA -0.485 61.802 62.300 -0.022 0.000 0.887 74 V CB 2.003 33.767 31.823 -0.097 0.000 0.991 74 V HN 0.112 nan 8.190 nan 0.000 0.434 75 T N 3.071 117.697 114.554 0.120 0.000 2.907 75 T HA 0.510 4.860 4.350 -0.000 0.000 0.290 75 T C 1.131 175.907 174.700 0.128 0.000 1.066 75 T CA 0.234 62.395 62.100 0.101 0.000 1.012 75 T CB 1.844 70.750 68.868 0.063 0.000 1.184 75 T HN 0.736 nan 8.240 nan 0.000 0.522 76 A N 0.295 123.159 122.820 0.075 0.000 1.978 76 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 76 A C 2.101 179.714 177.584 0.047 0.000 1.170 76 A CA 1.478 53.543 52.037 0.047 0.000 0.636 76 A CB -0.667 18.346 19.000 0.023 0.000 0.810 76 A HN 0.796 nan 8.150 nan 0.000 0.448 77 Q N -0.435 119.399 119.800 0.055 0.000 2.181 77 Q HA -0.209 4.131 4.340 -0.000 0.000 0.205 77 Q C 1.274 177.322 176.000 0.080 0.000 0.980 77 Q CA 1.661 57.496 55.803 0.053 0.000 0.862 77 Q CB -0.263 28.503 28.738 0.047 0.000 0.905 77 Q HN 0.651 nan 8.270 nan 0.000 0.429 78 D N 0.193 120.674 120.400 0.136 0.000 2.117 78 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 78 D C 0.670 177.126 176.300 0.261 0.000 0.982 78 D CA 1.018 55.162 54.000 0.240 0.000 0.828 78 D CB -0.028 40.981 40.800 0.348 0.000 0.967 78 D HN 0.242 nan 8.370 nan 0.000 0.464 79 M N 1.004 120.655 119.600 0.085 0.000 3.237 79 M HA 0.227 4.707 4.480 -0.000 0.000 0.266 79 M C -0.188 176.050 176.300 -0.103 0.000 1.456 79 M CA 0.197 55.381 55.300 -0.194 0.000 1.593 79 M CB 0.064 32.465 32.600 -0.333 0.000 1.129 79 M HN -0.280 nan 8.290 nan 0.000 0.547 80 R N 1.409 121.883 120.500 -0.044 0.000 2.564 80 R HA 0.518 4.858 4.340 -0.000 0.000 0.284 80 R C -1.027 175.255 176.300 -0.029 0.000 1.031 80 R CA -0.539 55.539 56.100 -0.037 0.000 0.904 80 R CB 2.221 32.514 30.300 -0.012 0.000 1.199 80 R HN 0.593 nan 8.270 nan 0.000 0.443 81 I N 3.214 123.755 120.570 -0.048 0.000 2.648 81 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 81 I C 0.292 176.392 176.117 -0.027 0.000 1.153 81 I CA 0.516 61.789 61.300 -0.045 0.000 1.426 81 I CB 0.827 38.784 38.000 -0.071 0.000 1.381 81 I HN 0.755 nan 8.210 nan 0.000 0.571 82 T N 5.014 119.559 114.554 -0.014 0.000 2.913 82 T HA 0.381 4.731 4.350 -0.000 0.000 0.287 82 T C -1.715 172.976 174.700 -0.015 0.000 1.008 82 T CA -1.547 60.550 62.100 -0.005 0.000 1.067 82 T CB 1.260 70.134 68.868 0.010 0.000 0.996 82 T HN 0.443 nan 8.240 nan 0.000 0.513 83 P HA -0.031 nan 4.420 nan 0.000 0.218 83 P C 1.009 178.304 177.300 -0.008 0.000 1.149 83 P CA 0.961 64.055 63.100 -0.010 0.000 0.817 83 P CB 0.155 31.854 31.700 -0.001 0.000 0.785 84 E N -0.326 119.870 120.200 -0.006 0.000 2.031 84 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 84 E C 2.108 178.711 176.600 0.005 0.000 0.994 84 E CA 1.848 58.243 56.400 -0.008 0.000 0.800 84 E CB -1.424 28.265 29.700 -0.018 0.000 0.752 84 E HN 0.203 nan 8.360 nan 0.000 0.447 85 T N 1.194 115.755 114.554 0.011 0.000 2.684 85 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 85 T C 1.903 176.587 174.700 -0.027 0.000 1.036 85 T CA 1.031 63.141 62.100 0.017 0.000 1.148 85 T CB -0.350 68.522 68.868 0.006 0.000 0.863 85 T HN 0.043 nan 8.240 nan 0.000 0.436 86 L N 0.330 121.513 121.223 -0.066 0.000 2.127 86 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 86 L C 2.879 179.740 176.870 -0.015 0.000 1.089 86 L CA 1.358 56.126 54.840 -0.121 0.000 0.757 86 L CB -0.375 41.618 42.059 -0.110 0.000 0.899 86 L HN 0.190 nan 8.230 nan 0.000 0.434 87 R N -1.144 119.370 120.500 0.024 0.000 2.119 87 R HA -0.071 4.269 4.340 -0.000 0.000 0.222 87 R C 2.111 178.460 176.300 0.081 0.000 1.088 87 R CA 0.565 56.699 56.100 0.058 0.000 0.984 87 R CB -0.295 30.023 30.300 0.030 0.000 0.884 87 R HN 0.175 nan 8.270 nan 0.000 0.447 88 L N 1.521 122.792 121.223 0.079 0.000 2.012 88 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 88 L C 2.427 179.403 176.870 0.176 0.000 1.073 88 L CA 1.801 56.724 54.840 0.139 0.000 0.748 88 L CB -0.847 41.328 42.059 0.194 0.000 0.891 88 L HN 0.134 nan 8.230 nan 0.000 0.431 89 Q N -0.970 118.912 119.800 0.136 0.000 2.084 89 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 89 Q C 2.302 178.539 176.000 0.395 0.000 0.978 89 Q CA 1.669 57.584 55.803 0.186 0.000 0.844 89 Q CB -0.555 28.101 28.738 -0.136 0.000 0.898 89 Q HN 0.558 nan 8.270 nan 0.000 0.426 90 A N 0.848 123.915 122.820 0.411 0.000 1.972 90 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 90 A C 2.333 180.016 177.584 0.165 0.000 1.169 90 A CA 2.015 54.266 52.037 0.357 0.000 0.635 90 A CB -0.461 18.686 19.000 0.244 0.000 0.810 90 A HN 0.455 nan 8.150 nan 0.000 0.446 91 S N -0.577 115.212 115.700 0.149 0.000 2.425 91 S HA 0.021 4.491 4.470 -0.000 0.000 0.225 91 S C 1.876 176.542 174.600 0.109 0.000 1.024 91 S CA 0.895 59.157 58.200 0.104 0.000 0.951 91 S CB -0.541 62.713 63.200 0.090 0.000 0.796 91 S HN 0.451 nan 8.310 nan 0.000 0.498 92 I N 2.118 122.778 120.570 0.149 0.000 2.252 92 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 92 I C 3.074 179.226 176.117 0.058 0.000 1.102 92 I CA 1.065 62.440 61.300 0.126 0.000 1.385 92 I CB -0.629 37.482 38.000 0.184 0.000 1.064 92 I HN 0.457 nan 8.210 nan 0.000 0.414 93 A N 0.773 123.640 122.820 0.078 0.000 1.865 93 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 93 A C 2.327 179.891 177.584 -0.032 0.000 1.191 93 A CA 2.051 54.081 52.037 -0.012 0.000 0.623 93 A CB -0.589 18.355 19.000 -0.093 0.000 0.826 93 A HN 0.261 nan 8.150 nan 0.000 0.444 94 K N -0.668 119.727 120.400 -0.009 0.000 2.063 94 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 94 K C 1.707 178.304 176.600 -0.005 0.000 1.048 94 K CA 1.796 58.075 56.287 -0.012 0.000 0.928 94 K CB -0.251 32.252 32.500 0.006 0.000 0.713 94 K HN 0.498 nan 8.250 nan 0.000 0.442 95 D N -0.742 119.665 120.400 0.012 0.000 2.263 95 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 95 D C 1.149 177.446 176.300 -0.005 0.000 0.971 95 D CA 1.017 55.024 54.000 0.013 0.000 0.867 95 D CB 0.129 40.950 40.800 0.034 0.000 0.929 95 D HN 0.312 nan 8.370 nan 0.000 0.492 96 A N -1.210 121.595 122.820 -0.025 0.000 2.275 96 A HA 0.508 4.828 4.320 -0.000 0.000 0.212 96 A C 1.789 179.348 177.584 -0.042 0.000 1.201 96 A CA 0.795 52.806 52.037 -0.044 0.000 0.843 96 A CB -0.086 18.866 19.000 -0.079 0.000 0.873 96 A HN 0.350 nan 8.150 nan 0.000 0.492 97 G N -0.548 108.230 108.800 -0.037 0.000 2.176 97 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.232 97 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.232 97 G C 0.229 175.100 174.900 -0.048 0.000 0.986 97 G CA -0.011 45.068 45.100 -0.035 0.000 0.643 97 G HN 0.515 nan 8.290 nan 0.000 0.522 98 R N 0.869 121.329 120.500 -0.067 0.000 2.755 98 R HA 0.352 4.692 4.340 -0.000 0.000 0.268 98 R C 0.153 176.386 176.300 -0.111 0.000 1.295 98 R CA -0.510 55.535 56.100 -0.092 0.000 1.379 98 R CB 0.527 30.756 30.300 -0.119 0.000 1.170 98 R HN 0.052 nan 8.270 nan 0.000 0.584 99 D N 1.888 122.239 120.400 -0.082 0.000 2.117 99 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 99 D C 1.739 177.980 176.300 -0.098 0.000 0.987 99 D CA 1.278 55.233 54.000 -0.074 0.000 0.829 99 D CB 0.297 41.070 40.800 -0.045 0.000 0.961 99 D HN 0.316 nan 8.370 nan 0.000 0.460 100 R N 0.198 120.638 120.500 -0.100 0.000 2.092 100 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 100 R C 2.259 178.448 176.300 -0.185 0.000 1.119 100 R CA 0.231 56.268 56.100 -0.106 0.000 0.970 100 R CB -0.941 29.313 30.300 -0.076 0.000 0.864 100 R HN 0.207 nan 8.270 nan 0.000 0.440 101 L N 1.585 122.655 121.223 -0.254 0.000 1.990 101 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 101 L C 2.453 178.935 176.870 -0.647 0.000 1.072 101 L CA 2.136 56.691 54.840 -0.475 0.000 0.755 101 L CB -0.954 40.808 42.059 -0.495 0.000 0.889 101 L HN 0.210 nan 8.230 nan 0.000 0.432 102 A N -0.901 121.672 122.820 -0.412 0.000 1.908 102 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 102 A C 2.430 179.945 177.584 -0.115 0.000 1.181 102 A CA 2.311 54.212 52.037 -0.227 0.000 0.627 102 A CB -0.759 18.188 19.000 -0.088 0.000 0.818 102 A HN 0.624 nan 8.150 nan 0.000 0.445 103 M N -0.083 119.450 119.600 -0.112 0.000 2.082 103 M HA -0.257 4.223 4.480 -0.000 0.000 0.258 103 M C 2.086 178.337 176.300 -0.082 0.000 1.069 103 M CA 2.628 57.884 55.300 -0.073 0.000 1.102 103 M CB -0.411 32.149 32.600 -0.067 0.000 1.336 103 M HN 0.570 nan 8.290 nan 0.000 0.404 104 N N 0.359 118.981 118.700 -0.129 0.000 2.069 104 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 104 N C 1.378 176.928 175.510 0.068 0.000 1.031 104 N CA 2.096 55.093 53.050 -0.088 0.000 0.852 104 N CB -0.521 37.899 38.487 -0.112 0.000 1.018 104 N HN 0.345 nan 8.380 nan 0.000 0.423 105 F N 0.860 120.779 119.950 -0.052 0.000 2.202 105 F HA -0.017 4.510 4.527 0.000 0.000 0.301 105 F C 2.373 178.149 175.800 -0.040 0.000 1.082 105 F CA 0.854 58.832 58.000 -0.038 0.000 1.313 105 F CB -1.009 37.982 39.000 -0.016 0.000 1.024 105 F HN 0.207 nan 8.300 nan 0.000 0.495 106 E N -0.205 120.074 120.200 0.133 0.000 2.072 106 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 106 E C 2.320 178.925 176.600 0.008 0.000 0.982 106 E CA 0.663 57.097 56.400 0.056 0.000 0.803 106 E CB -0.096 29.621 29.700 0.028 0.000 0.755 106 E HN 0.149 nan 8.360 nan 0.000 0.453 107 R N -0.116 120.362 120.500 -0.037 0.000 2.105 107 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 107 R C 2.169 178.436 176.300 -0.056 0.000 1.135 107 R CA 1.396 57.442 56.100 -0.091 0.000 0.967 107 R CB -0.268 29.904 30.300 -0.212 0.000 0.861 107 R HN 0.164 nan 8.270 nan 0.000 0.442 108 A N 0.506 123.318 122.820 -0.014 0.000 1.898 108 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 108 A C 2.307 179.879 177.584 -0.020 0.000 1.181 108 A CA 1.432 53.460 52.037 -0.014 0.000 0.620 108 A CB -0.673 18.336 19.000 0.015 0.000 0.819 108 A HN 0.407 nan 8.150 nan 0.000 0.442 109 A N 0.161 122.980 122.820 -0.001 0.000 1.908 109 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 109 A C 1.876 179.456 177.584 -0.008 0.000 1.181 109 A CA 1.768 53.801 52.037 -0.006 0.000 0.627 109 A CB -0.633 18.372 19.000 0.008 0.000 0.818 109 A HN 0.649 nan 8.150 nan 0.000 0.445 110 E N -0.481 119.715 120.200 -0.007 0.000 2.160 110 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 110 E C 1.699 178.287 176.600 -0.020 0.000 0.991 110 E CA 1.151 57.550 56.400 -0.002 0.000 0.810 110 E CB -0.246 29.453 29.700 -0.001 0.000 0.742 110 E HN 0.644 nan 8.360 nan 0.000 0.466 111 L N 0.774 121.971 121.223 -0.044 0.000 2.509 111 L HA -0.043 4.297 4.340 -0.000 0.000 0.222 111 L C 2.654 179.477 176.870 -0.079 0.000 1.123 111 L CA 0.760 55.553 54.840 -0.078 0.000 0.856 111 L CB -0.386 41.626 42.059 -0.077 0.000 0.985 111 L HN 0.258 nan 8.230 nan 0.000 0.456 112 T N -2.116 112.409 114.554 -0.049 0.000 2.699 112 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 112 T C 1.972 176.653 174.700 -0.031 0.000 1.036 112 T CA 1.242 63.319 62.100 -0.038 0.000 1.147 112 T CB -0.402 68.452 68.868 -0.023 0.000 0.862 112 T HN 0.302 nan 8.240 nan 0.000 0.446 113 A N 1.359 124.172 122.820 -0.011 0.000 1.940 113 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 113 A C 1.435 178.999 177.584 -0.033 0.000 1.176 113 A CA 1.036 53.098 52.037 0.041 0.000 0.631 113 A CB -1.017 18.066 19.000 0.137 0.000 0.814 113 A HN 0.505 nan 8.150 nan 0.000 0.446 114 V N 2.106 121.875 119.914 -0.243 0.000 2.555 114 V HA 0.202 4.322 4.120 -0.000 0.000 0.286 114 V C -2.163 173.796 176.094 -0.225 0.000 1.044 114 V CA -1.493 60.494 62.300 -0.522 0.000 1.026 114 V CB 0.655 32.088 31.823 -0.649 0.000 0.981 114 V HN 0.261 nan 8.190 nan 0.000 0.480 115 P HA 0.148 nan 4.420 nan 0.000 0.271 115 P C 0.310 177.579 177.300 -0.052 0.000 1.218 115 P CA -0.211 62.858 63.100 -0.051 0.000 0.780 115 P CB 0.709 32.419 31.700 0.016 0.000 0.901 116 D N 1.268 121.653 120.400 -0.025 0.000 2.127 116 D HA -0.203 4.437 4.640 -0.000 0.000 0.190 116 D C 1.315 177.614 176.300 -0.002 0.000 1.000 116 D CA 1.586 55.576 54.000 -0.016 0.000 0.839 116 D CB -0.459 40.338 40.800 -0.005 0.000 0.955 116 D HN 0.458 nan 8.370 nan 0.000 0.446 117 D N -0.141 120.264 120.400 0.008 0.000 2.116 117 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 117 D C 2.164 178.476 176.300 0.019 0.000 0.998 117 D CA 0.998 55.009 54.000 0.019 0.000 0.836 117 D CB -0.112 40.703 40.800 0.025 0.000 0.951 117 D HN 0.038 nan 8.370 nan 0.000 0.449 118 R N 0.806 121.310 120.500 0.006 0.000 2.075 118 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 118 R C 2.285 178.578 176.300 -0.013 0.000 1.126 118 R CA 0.518 56.617 56.100 -0.001 0.000 0.963 118 R CB -0.669 29.617 30.300 -0.024 0.000 0.858 118 R HN 0.106 nan 8.270 nan 0.000 0.435 119 I N 0.811 121.360 120.570 -0.034 0.000 2.113 119 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 119 I C 2.189 178.347 176.117 0.068 0.000 1.064 119 I CA 1.512 62.810 61.300 -0.004 0.000 1.320 119 I CB -1.091 36.893 38.000 -0.026 0.000 1.028 119 I HN 0.232 nan 8.210 nan 0.000 0.406 120 L N 0.077 121.341 121.223 0.069 0.000 2.042 120 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 120 L C 2.579 179.514 176.870 0.109 0.000 1.076 120 L CA 1.512 56.423 54.840 0.119 0.000 0.749 120 L CB -0.563 41.547 42.059 0.085 0.000 0.893 120 L HN 0.300 nan 8.230 nan 0.000 0.432 121 E N 0.307 120.545 120.200 0.064 0.000 2.051 121 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 121 E C 2.286 178.914 176.600 0.046 0.000 0.991 121 E CA 1.278 57.704 56.400 0.043 0.000 0.799 121 E CB -0.023 29.700 29.700 0.038 0.000 0.748 121 E HN 0.457 nan 8.360 nan 0.000 0.449 122 I N 0.144 120.751 120.570 0.062 0.000 2.315 122 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 122 I C 2.305 178.487 176.117 0.108 0.000 1.117 122 I CA 0.732 62.074 61.300 0.070 0.000 1.404 122 I CB -0.301 37.736 38.000 0.062 0.000 1.071 122 I HN 0.222 nan 8.210 nan 0.000 0.419 123 Y N 2.463 122.779 120.300 0.026 0.000 2.097 123 Y HA -0.294 4.256 4.550 -0.000 0.000 0.282 123 Y C 2.410 178.335 175.900 0.041 0.000 1.152 123 Y CA 1.676 59.798 58.100 0.036 0.000 1.136 123 Y CB -0.612 37.864 38.460 0.026 0.000 0.975 123 Y HN 0.177 nan 8.280 nan 0.000 0.498 124 N N 0.480 118.995 118.700 -0.308 0.000 2.149 124 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 124 N C 1.977 177.379 175.510 -0.179 0.000 1.019 124 N CA 1.335 54.191 53.050 -0.323 0.000 0.857 124 N CB -0.538 37.858 38.487 -0.151 0.000 0.997 124 N HN 0.528 nan 8.380 nan 0.000 0.426 125 A N 1.022 123.796 122.820 -0.077 0.000 1.978 125 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 125 A C 1.867 179.460 177.584 0.015 0.000 1.170 125 A CA 0.981 53.009 52.037 -0.016 0.000 0.636 125 A CB -0.311 18.695 19.000 0.011 0.000 0.810 125 A HN 0.112 nan 8.150 nan 0.000 0.448 126 L N -0.352 120.872 121.223 0.003 0.000 2.599 126 L HA 0.140 4.480 4.340 -0.000 0.000 0.230 126 L C 1.133 178.058 176.870 0.091 0.000 1.141 126 L CA 0.716 55.626 54.840 0.116 0.000 0.877 126 L CB -1.224 40.918 42.059 0.138 0.000 1.009 126 L HN 0.340 nan 8.230 nan 0.000 0.447 127 R N 0.304 120.748 120.500 -0.094 0.000 2.560 127 R HA 0.280 4.620 4.340 -0.000 0.000 0.270 127 R C -2.071 174.103 176.300 -0.211 0.000 1.074 127 R CA -1.788 54.207 56.100 -0.175 0.000 1.140 127 R CB -0.143 30.005 30.300 -0.252 0.000 1.073 127 R HN -0.099 nan 8.270 nan 0.000 0.527 128 P HA -0.062 nan 4.420 nan 0.000 0.269 128 P C -0.839 176.152 177.300 -0.516 0.000 1.209 128 P CA 0.288 62.971 63.100 -0.695 0.000 0.776 128 P CB 0.161 31.322 31.700 -0.899 0.000 0.876 129 Y N -0.752 119.494 120.300 -0.091 0.000 4.236 129 Y HA -0.257 4.293 4.550 -0.000 0.000 0.220 129 Y C 1.623 177.510 175.900 -0.022 0.000 1.115 129 Y CA 0.588 58.661 58.100 -0.044 0.000 1.811 129 Y CB -2.540 35.893 38.460 -0.044 0.000 1.581 129 Y HN 0.355 nan 8.280 nan 0.000 0.643 130 R N 0.059 120.597 120.500 0.064 0.000 2.080 130 R HA 0.201 4.541 4.340 -0.000 0.000 0.222 130 R C 0.698 177.033 176.300 0.058 0.000 1.107 130 R CA 1.264 57.392 56.100 0.047 0.000 0.980 130 R CB 0.170 30.468 30.300 -0.003 0.000 0.879 130 R HN 0.261 nan 8.270 nan 0.000 0.439 131 S N -0.926 114.819 115.700 0.075 0.000 2.664 131 S HA 0.458 4.928 4.470 -0.000 0.000 0.304 131 S C -0.270 174.378 174.600 0.080 0.000 1.099 131 S CA -0.694 57.547 58.200 0.069 0.000 1.003 131 S CB 2.003 65.241 63.200 0.063 0.000 1.092 131 S HN 0.377 nan 8.310 nan 0.000 0.525 132 T N -1.128 113.460 114.554 0.056 0.000 2.862 132 T HA 0.409 4.759 4.350 -0.000 0.000 0.276 132 T C 1.084 175.809 174.700 0.042 0.000 0.974 132 T CA -0.753 61.378 62.100 0.051 0.000 0.966 132 T CB 0.750 69.639 68.868 0.035 0.000 1.072 132 T HN 0.571 nan 8.240 nan 0.000 0.538 133 K N 0.229 120.650 120.400 0.035 0.000 2.032 133 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 133 K C 1.932 178.533 176.600 0.002 0.000 1.048 133 K CA 1.908 58.203 56.287 0.014 0.000 0.927 133 K CB -0.239 32.269 32.500 0.013 0.000 0.712 133 K HN 0.681 nan 8.250 nan 0.000 0.441 134 E N 0.869 121.074 120.200 0.008 0.000 2.077 134 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 134 E C 1.815 178.421 176.600 0.009 0.000 0.989 134 E CA 1.654 58.058 56.400 0.007 0.000 0.800 134 E CB -0.106 29.600 29.700 0.010 0.000 0.746 134 E HN 0.449 nan 8.360 nan 0.000 0.452 135 E N 0.648 120.856 120.200 0.014 0.000 2.110 135 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 135 E C 2.117 178.723 176.600 0.010 0.000 0.988 135 E CA 0.772 57.182 56.400 0.016 0.000 0.804 135 E CB -0.206 29.507 29.700 0.022 0.000 0.745 135 E HN 0.211 nan 8.360 nan 0.000 0.458 136 L N 0.640 121.862 121.223 -0.001 0.000 1.989 136 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 136 L C 2.562 179.419 176.870 -0.021 0.000 1.071 136 L CA 1.240 56.064 54.840 -0.026 0.000 0.749 136 L CB -0.556 41.461 42.059 -0.069 0.000 0.890 136 L HN 0.205 nan 8.230 nan 0.000 0.431 137 L N -0.451 120.761 121.223 -0.017 0.000 2.131 137 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 137 L C 2.876 179.750 176.870 0.005 0.000 1.092 137 L CA 0.997 55.832 54.840 -0.009 0.000 0.759 137 L CB -0.787 41.267 42.059 -0.009 0.000 0.903 137 L HN 0.246 nan 8.230 nan 0.000 0.435 138 A N 0.717 123.543 122.820 0.011 0.000 1.883 138 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 138 A C 2.225 179.829 177.584 0.032 0.000 1.186 138 A CA 1.741 53.789 52.037 0.020 0.000 0.624 138 A CB -0.710 18.302 19.000 0.020 0.000 0.822 138 A HN 0.337 nan 8.150 nan 0.000 0.444 139 I N -0.079 120.511 120.570 0.033 0.000 2.163 139 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 139 I C 2.990 179.142 176.117 0.059 0.000 1.085 139 I CA 1.186 62.517 61.300 0.051 0.000 1.347 139 I CB -0.428 37.597 38.000 0.043 0.000 1.044 139 I HN 0.369 nan 8.210 nan 0.000 0.408 140 A N 0.581 123.425 122.820 0.040 0.000 1.873 140 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 140 A C 2.036 179.649 177.584 0.049 0.000 1.193 140 A CA 2.395 54.458 52.037 0.042 0.000 0.629 140 A CB -0.797 18.215 19.000 0.019 0.000 0.826 140 A HN 0.374 nan 8.150 nan 0.000 0.447 141 D N -0.525 119.895 120.400 0.035 0.000 2.123 141 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 141 D C 1.630 177.953 176.300 0.039 0.000 0.992 141 D CA 1.676 55.694 54.000 0.029 0.000 0.833 141 D CB -0.442 40.368 40.800 0.018 0.000 0.954 141 D HN 0.516 nan 8.370 nan 0.000 0.455 142 D N -0.104 120.330 120.400 0.057 0.000 2.117 142 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 142 D C 2.204 178.590 176.300 0.143 0.000 0.987 142 D CA 0.578 54.624 54.000 0.077 0.000 0.829 142 D CB -0.129 40.736 40.800 0.109 0.000 0.961 142 D HN 0.146 nan 8.370 nan 0.000 0.460 143 L N 0.041 121.373 121.223 0.182 0.000 2.141 143 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 143 L C 2.478 179.438 176.870 0.150 0.000 1.094 143 L CA 0.895 55.875 54.840 0.233 0.000 0.763 143 L CB -0.348 41.801 42.059 0.149 0.000 0.908 143 L HN 0.071 nan 8.230 nan 0.000 0.437 144 E N 0.069 120.320 120.200 0.086 0.000 2.023 144 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 144 E C 2.169 178.789 176.600 0.033 0.000 1.003 144 E CA 1.943 58.376 56.400 0.055 0.000 0.809 144 E CB 0.111 29.832 29.700 0.035 0.000 0.755 144 E HN 0.505 nan 8.360 nan 0.000 0.449 145 S N -0.753 114.949 115.700 0.004 0.000 2.497 145 S HA 0.123 4.593 4.470 -0.000 0.000 0.218 145 S C 1.809 176.349 174.600 -0.099 0.000 1.023 145 S CA -0.195 57.985 58.200 -0.032 0.000 0.913 145 S CB 0.139 63.319 63.200 -0.033 0.000 0.800 145 S HN 0.070 nan 8.310 nan 0.000 0.505 146 R N 0.297 120.684 120.500 -0.187 0.000 2.073 146 R HA -0.007 4.333 4.340 -0.000 0.000 0.234 146 R C 0.922 176.944 176.300 -0.463 0.000 1.134 146 R CA 1.840 57.662 56.100 -0.463 0.000 0.952 146 R CB -0.164 29.671 30.300 -0.775 0.000 0.850 146 R HN 0.590 nan 8.270 nan 0.000 0.433 147 Y N -1.010 119.295 120.300 0.009 0.000 2.500 147 Y HA 0.266 4.816 4.550 -0.000 0.000 0.246 147 Y C -0.041 175.862 175.900 0.006 0.000 1.146 147 Y CA -0.641 57.464 58.100 0.008 0.000 1.230 147 Y CB 0.816 39.282 38.460 0.010 0.000 1.214 147 Y HN -0.073 nan 8.280 nan 0.000 0.526 148 Q N 0.207 120.069 119.800 0.104 0.000 2.463 148 Q HA -0.176 4.164 4.340 -0.000 0.000 0.299 148 Q C -0.132 175.913 176.000 0.076 0.000 1.353 148 Q CA 0.940 56.784 55.803 0.068 0.000 0.828 148 Q CB -1.678 27.084 28.738 0.041 0.000 1.157 148 Q HN 0.515 nan 8.270 nan 0.000 0.436 149 A N 0.315 123.193 122.820 0.097 0.000 2.937 149 A HA 0.391 4.711 4.320 -0.000 0.000 0.338 149 A C 1.055 178.676 177.584 0.062 0.000 1.273 149 A CA -0.129 51.954 52.037 0.077 0.000 0.937 149 A CB 0.410 19.462 19.000 0.086 0.000 1.133 149 A HN 0.202 nan 8.150 nan 0.000 0.491 150 K N 1.315 121.744 120.400 0.048 0.000 2.076 150 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 150 K C 1.240 177.868 176.600 0.046 0.000 1.051 150 K CA 1.585 57.898 56.287 0.043 0.000 0.949 150 K CB -0.223 32.296 32.500 0.033 0.000 0.726 150 K HN 0.631 nan 8.250 nan 0.000 0.443 151 I N 0.430 121.020 120.570 0.034 0.000 2.252 151 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 151 I C 2.091 178.242 176.117 0.058 0.000 1.102 151 I CA 0.921 62.244 61.300 0.038 0.000 1.385 151 I CB -0.351 37.652 38.000 0.006 0.000 1.064 151 I HN 0.207 nan 8.210 nan 0.000 0.414 152 C N 0.832 120.151 119.300 0.031 0.000 2.448 152 C HA 0.061 4.521 4.460 -0.000 0.000 0.280 152 C C 3.098 178.166 174.990 0.131 0.000 1.398 152 C CA 0.381 59.437 59.018 0.063 0.000 1.774 152 C CB -1.565 26.182 27.740 0.013 0.000 1.888 152 C HN 0.569 nan 8.230 nan 0.000 0.519 153 A N 1.075 123.952 122.820 0.096 0.000 1.898 153 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 153 A C 2.409 180.041 177.584 0.080 0.000 1.181 153 A CA 1.793 53.880 52.037 0.083 0.000 0.620 153 A CB -0.860 18.179 19.000 0.064 0.000 0.819 153 A HN 0.533 nan 8.150 nan 0.000 0.442 154 A N -1.083 121.790 122.820 0.087 0.000 1.902 154 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 154 A C 1.979 179.633 177.584 0.117 0.000 1.181 154 A CA 1.603 53.688 52.037 0.081 0.000 0.623 154 A CB -0.770 18.278 19.000 0.080 0.000 0.818 154 A HN 0.514 nan 8.150 nan 0.000 0.443 155 F N 0.663 120.605 119.950 -0.014 0.000 2.043 155 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 155 F C 2.466 178.237 175.800 -0.049 0.000 1.118 155 F CA 2.226 60.213 58.000 -0.022 0.000 1.202 155 F CB -0.573 38.422 39.000 -0.008 0.000 0.965 155 F HN 0.047 nan 8.300 nan 0.000 0.482 156 V N -0.123 119.836 119.914 0.075 0.000 2.332 156 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 156 V C 2.461 178.466 176.094 -0.150 0.000 1.055 156 V CA 2.267 64.527 62.300 -0.068 0.000 1.038 156 V CB -0.716 31.102 31.823 -0.007 0.000 0.651 156 V HN 0.223 nan 8.190 nan 0.000 0.450 157 R N -0.115 120.340 120.500 -0.075 0.000 2.083 157 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 157 R C 2.395 178.620 176.300 -0.125 0.000 1.137 157 R CA 1.971 58.023 56.100 -0.080 0.000 0.951 157 R CB -0.373 29.910 30.300 -0.029 0.000 0.851 157 R HN 0.618 nan 8.270 nan 0.000 0.434 158 E N -0.697 119.415 120.200 -0.145 0.000 2.058 158 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 158 E C 1.859 178.306 176.600 -0.254 0.000 0.997 158 E CA 1.351 57.641 56.400 -0.184 0.000 0.801 158 E CB -0.130 29.427 29.700 -0.237 0.000 0.746 158 E HN 0.459 nan 8.360 nan 0.000 0.450 159 A N 1.135 123.723 122.820 -0.388 0.000 1.908 159 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 159 A C 2.372 179.545 177.584 -0.685 0.000 1.181 159 A CA 1.998 53.682 52.037 -0.589 0.000 0.627 159 A CB -0.820 17.721 19.000 -0.764 0.000 0.818 159 A HN 0.390 nan 8.150 nan 0.000 0.445 160 A N -1.103 121.429 122.820 -0.481 0.000 1.883 160 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 160 A C 2.341 179.838 177.584 -0.144 0.000 1.186 160 A CA 2.497 54.351 52.037 -0.305 0.000 0.624 160 A CB -1.397 17.494 19.000 -0.183 0.000 0.822 160 A HN 0.441 nan 8.150 nan 0.000 0.444 161 T N 0.374 114.861 114.554 -0.111 0.000 2.708 161 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 161 T C 1.828 176.521 174.700 -0.012 0.000 1.037 161 T CA 1.524 63.595 62.100 -0.047 0.000 1.146 161 T CB -0.395 68.445 68.868 -0.046 0.000 0.865 161 T HN 0.363 nan 8.240 nan 0.000 0.435 162 L N -0.244 120.963 121.223 -0.027 0.000 2.083 162 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 162 L C 2.505 179.480 176.870 0.175 0.000 1.083 162 L CA 1.212 56.081 54.840 0.049 0.000 0.752 162 L CB -0.600 41.480 42.059 0.035 0.000 0.899 162 L HN 0.280 nan 8.230 nan 0.000 0.433 163 Y N -0.570 119.700 120.300 -0.051 0.000 2.274 163 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 163 Y C 2.563 178.452 175.900 -0.018 0.000 1.145 163 Y CA 0.260 58.334 58.100 -0.043 0.000 1.203 163 Y CB -1.217 37.213 38.460 -0.049 0.000 0.984 163 Y HN -0.084 nan 8.280 nan 0.000 0.533 164 V N 0.061 120.063 119.914 0.146 0.000 2.255 164 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 164 V C 2.352 178.486 176.094 0.067 0.000 1.051 164 V CA 2.322 64.673 62.300 0.085 0.000 1.018 164 V CB -0.535 31.316 31.823 0.046 0.000 0.641 164 V HN 0.305 nan 8.190 nan 0.000 0.445 165 E N -0.567 119.667 120.200 0.057 0.000 2.072 165 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 165 E C 2.208 178.830 176.600 0.036 0.000 0.985 165 E CA 0.754 57.176 56.400 0.037 0.000 0.801 165 E CB 0.092 29.809 29.700 0.028 0.000 0.750 165 E HN 0.262 nan 8.360 nan 0.000 0.452 166 R N 0.695 121.222 120.500 0.045 0.000 2.317 166 R HA 0.085 4.425 4.340 -0.000 0.000 0.208 166 R C -0.214 176.093 176.300 0.013 0.000 0.914 166 R CA 0.180 56.292 56.100 0.020 0.000 1.060 166 R CB -0.059 30.246 30.300 0.007 0.000 1.015 166 R HN 0.127 nan 8.270 nan 0.000 0.498 167 K N 1.078 121.502 120.400 0.039 0.000 3.585 167 K HA -0.163 4.157 4.320 -0.000 0.000 0.275 167 K C -0.215 176.428 176.600 0.071 0.000 1.026 167 K CA 0.493 56.817 56.287 0.062 0.000 0.800 167 K CB -1.091 31.448 32.500 0.066 0.000 1.401 167 K HN 0.120 nan 8.250 nan 0.000 0.453 168 K N 0.672 121.060 120.400 -0.020 0.000 2.564 168 K HA 0.244 4.564 4.320 -0.000 0.000 0.205 168 K C 0.430 176.973 176.600 -0.095 0.000 1.053 168 K CA -0.122 56.014 56.287 -0.251 0.000 1.072 168 K CB 0.464 32.532 32.500 -0.720 0.000 0.822 168 K HN 0.248 nan 8.250 nan 0.000 0.497 169 L N 1.067 122.371 121.223 0.136 0.000 2.431 169 L HA 0.312 4.652 4.340 -0.000 0.000 0.260 169 L C 0.689 177.696 176.870 0.229 0.000 1.098 169 L CA -0.815 54.127 54.840 0.171 0.000 0.800 169 L CB 0.603 42.748 42.059 0.144 0.000 1.210 169 L HN -0.018 nan 8.230 nan 0.000 0.465 170 K N 0.658 121.157 120.400 0.164 0.000 2.543 170 K HA -0.012 4.308 4.320 -0.000 0.000 0.279 170 K C 0.906 177.552 176.600 0.077 0.000 1.001 170 K CA 1.157 57.519 56.287 0.124 0.000 1.088 170 K CB -0.057 32.490 32.500 0.079 0.000 0.863 170 K HN 0.815 nan 8.250 nan 0.000 0.488 171 G N 3.678 112.492 108.800 0.023 0.000 2.199 171 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 171 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 171 G C 0.431 175.298 174.900 -0.054 0.000 0.982 171 G CA 0.351 45.438 45.100 -0.023 0.000 0.632 171 G HN 0.786 nan 8.290 nan 0.000 0.529 172 D N 1.613 121.997 120.400 -0.026 0.000 2.348 172 D HA 0.116 4.756 4.640 -0.000 0.000 0.211 172 D C 1.288 177.434 176.300 -0.257 0.000 0.998 172 D CA 0.753 54.740 54.000 -0.021 0.000 0.873 172 D CB -0.010 40.898 40.800 0.180 0.000 0.925 172 D HN 0.683 nan 8.370 nan 0.000 0.524 173 D N 0.000 119.973 120.400 -0.712 0.000 6.856 173 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 173 D CA 0.000 53.518 54.000 -0.804 0.000 0.868 173 D CB 0.000 40.200 40.800 -1.001 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683