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 1uc5_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 0.000 174.648 174.600 0.079 0.000 1.055 37 S CA 0.000 58.207 58.200 0.012 0.000 1.107 37 S CB 0.000 63.215 63.200 0.025 0.000 0.593 38 A N 1.789 124.687 122.820 0.130 0.000 2.492 38 A HA 0.694 5.014 4.320 -0.000 0.000 0.254 38 A C 0.332 178.033 177.584 0.194 0.000 1.091 38 A CA 0.093 52.293 52.037 0.271 0.000 0.768 38 A CB -0.120 19.083 19.000 0.338 0.000 1.028 38 A HN 0.714 nan 8.150 nan 0.000 0.498 39 R N 1.274 121.892 120.500 0.197 0.000 2.782 39 R HA 0.496 4.836 4.340 -0.000 0.000 0.258 39 R C 1.117 177.498 176.300 0.136 0.000 1.055 39 R CA -0.659 55.523 56.100 0.135 0.000 1.065 39 R CB 0.910 31.279 30.300 0.114 0.000 1.172 39 R HN 0.384 nan 8.270 nan 0.000 0.510 40 V N 0.566 120.533 119.914 0.088 0.000 2.720 40 V HA -0.199 3.921 4.120 -0.000 0.000 0.256 40 V C 1.644 177.803 176.094 0.109 0.000 1.082 40 V CA 2.257 64.601 62.300 0.072 0.000 1.101 40 V CB -0.589 31.239 31.823 0.009 0.000 0.693 40 V HN 0.909 nan 8.190 nan 0.000 0.479 41 S N -0.766 114.993 115.700 0.097 0.000 2.515 41 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 41 S C 1.293 175.952 174.600 0.097 0.000 0.987 41 S CA 0.980 59.231 58.200 0.086 0.000 0.936 41 S CB -0.226 63.020 63.200 0.077 0.000 0.766 41 S HN 0.626 nan 8.310 nan 0.000 0.528 42 D N -0.317 120.168 120.400 0.142 0.000 2.360 42 D HA 0.156 4.796 4.640 -0.000 0.000 0.210 42 D C -0.207 176.137 176.300 0.074 0.000 1.047 42 D CA 0.113 54.198 54.000 0.141 0.000 0.854 42 D CB 0.084 40.976 40.800 0.154 0.000 0.936 42 D HN 0.541 nan 8.370 nan 0.000 0.514 43 Y N 1.857 122.147 120.300 -0.017 0.000 2.334 43 Y HA 0.375 4.925 4.550 -0.000 0.000 0.328 43 Y C -2.460 173.404 175.900 -0.060 0.000 1.130 43 Y CA -2.483 55.600 58.100 -0.028 0.000 1.163 43 Y CB 1.224 39.693 38.460 0.014 0.000 1.207 43 Y HN -0.265 nan 8.280 nan 0.000 0.471 44 P HA 0.155 nan 4.420 nan 0.000 0.276 44 P C 0.544 177.556 177.300 -0.480 0.000 1.235 44 P CA 0.054 62.516 63.100 -1.064 0.000 0.772 44 P CB 0.927 32.123 31.700 -0.839 0.000 0.871 45 L N 2.502 123.522 121.223 -0.338 0.000 2.012 45 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 45 L C 2.312 179.050 176.870 -0.220 0.000 1.073 45 L CA 2.078 56.798 54.840 -0.199 0.000 0.748 45 L CB -0.998 41.039 42.059 -0.038 0.000 0.891 45 L HN 0.442 nan 8.230 nan 0.000 0.431 46 A N 0.136 122.832 122.820 -0.207 0.000 2.032 46 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 46 A C 1.912 179.386 177.584 -0.183 0.000 1.165 46 A CA 2.443 54.383 52.037 -0.163 0.000 0.645 46 A CB -0.594 18.315 19.000 -0.152 0.000 0.807 46 A HN 0.524 nan 8.150 nan 0.000 0.453 47 N N -1.068 117.487 118.700 -0.241 0.000 2.428 47 N HA 0.013 4.753 4.740 -0.000 0.000 0.181 47 N C 1.679 177.011 175.510 -0.297 0.000 1.028 47 N CA 0.935 53.847 53.050 -0.230 0.000 0.877 47 N CB -0.013 38.343 38.487 -0.218 0.000 1.064 47 N HN 0.197 nan 8.380 nan 0.000 0.434 48 K N 0.137 120.288 120.400 -0.415 0.000 2.044 48 K HA 0.102 4.422 4.320 -0.000 0.000 0.204 48 K C 0.044 176.032 176.600 -1.021 0.000 1.045 48 K CA 1.117 56.985 56.287 -0.699 0.000 0.951 48 K CB -0.132 31.907 32.500 -0.769 0.000 0.738 48 K HN 0.374 nan 8.250 nan 0.000 0.443 49 H N -0.121 118.623 119.070 -0.544 0.000 2.379 49 H HA 0.239 4.795 4.556 -0.000 0.000 0.229 49 H C -2.067 173.031 175.328 -0.384 0.000 1.423 49 H CA -1.836 53.759 56.048 -0.754 0.000 1.375 49 H CB 1.154 29.650 29.762 -2.110 0.000 1.592 49 H HN -0.052 nan 8.280 nan 0.000 0.507 50 P HA -0.224 nan 4.420 nan 0.000 0.216 50 P C 1.828 179.187 177.300 0.098 0.000 1.153 50 P CA 1.426 64.516 63.100 -0.017 0.000 0.858 50 P CB 0.405 32.088 31.700 -0.028 0.000 0.789 51 E N -1.205 119.087 120.200 0.154 0.000 2.333 51 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 51 E C 1.335 178.148 176.600 0.355 0.000 1.007 51 E CA 1.117 57.655 56.400 0.230 0.000 0.845 51 E CB -1.328 28.512 29.700 0.233 0.000 0.766 51 E HN 0.350 nan 8.360 nan 0.000 0.507 52 W N 1.459 122.794 121.300 0.058 0.000 2.595 52 W HA 0.070 4.730 4.660 -0.000 0.000 0.257 52 W C 0.598 177.133 176.519 0.026 0.000 1.267 52 W CA 0.021 57.388 57.345 0.037 0.000 1.300 52 W CB -0.149 29.340 29.460 0.048 0.000 1.120 52 W HN -0.195 nan 8.180 nan 0.000 0.618 53 V N 1.963 122.028 119.914 0.250 0.000 2.259 53 V HA 0.276 4.396 4.120 -0.000 0.000 0.267 53 V C -0.001 176.165 176.094 0.120 0.000 1.051 53 V CA -0.793 61.592 62.300 0.141 0.000 0.830 53 V CB 0.018 31.892 31.823 0.085 0.000 1.080 53 V HN -0.182 nan 8.190 nan 0.000 0.467 54 K N 1.858 122.322 120.400 0.108 0.000 2.477 54 K HA 0.649 4.969 4.320 -0.000 0.000 0.255 54 K C 0.166 176.823 176.600 0.095 0.000 0.952 54 K CA -0.776 55.577 56.287 0.108 0.000 0.826 54 K CB 2.604 35.158 32.500 0.091 0.000 1.331 54 K HN 0.621 nan 8.250 nan 0.000 0.437 55 T N -1.877 112.747 114.554 0.116 0.000 2.788 55 T HA 0.236 4.586 4.350 -0.000 0.000 0.287 55 T C 1.129 175.865 174.700 0.060 0.000 1.007 55 T CA -0.334 61.826 62.100 0.101 0.000 1.005 55 T CB 1.129 70.079 68.868 0.137 0.000 1.012 55 T HN 0.595 nan 8.240 nan 0.000 0.530 56 A N 0.157 123.005 122.820 0.047 0.000 2.239 56 A HA 0.167 4.487 4.320 -0.000 0.000 0.209 56 A C 1.833 179.430 177.584 0.023 0.000 1.171 56 A CA 0.610 52.664 52.037 0.029 0.000 0.768 56 A CB -0.989 18.026 19.000 0.025 0.000 0.790 56 A HN 0.866 nan 8.150 nan 0.000 0.478 57 T N 0.534 115.104 114.554 0.026 0.000 3.134 57 T HA 0.111 4.461 4.350 -0.000 0.000 0.260 57 T C 0.349 175.055 174.700 0.009 0.000 1.027 57 T CA -0.104 62.003 62.100 0.011 0.000 0.913 57 T CB -0.250 68.618 68.868 0.001 0.000 1.046 57 T HN 0.613 nan 8.240 nan 0.000 0.553 58 N N 1.873 120.586 118.700 0.021 0.000 2.714 58 N HA -0.130 4.610 4.740 -0.000 0.000 0.250 58 N C -0.474 175.049 175.510 0.022 0.000 1.117 58 N CA 0.888 53.952 53.050 0.023 0.000 0.719 58 N CB -0.511 37.984 38.487 0.012 0.000 1.081 58 N HN 0.436 nan 8.380 nan 0.000 0.557 59 K N 0.823 121.239 120.400 0.027 0.000 2.144 59 K HA 0.436 4.756 4.320 -0.000 0.000 0.270 59 K C 0.680 177.330 176.600 0.082 0.000 1.005 59 K CA -0.082 56.211 56.287 0.009 0.000 0.932 59 K CB 1.203 33.671 32.500 -0.054 0.000 1.021 59 K HN -0.073 nan 8.250 nan 0.000 0.462 60 T N 1.576 116.180 114.554 0.083 0.000 2.950 60 T HA 0.272 4.622 4.350 -0.000 0.000 0.288 60 T C 1.816 176.662 174.700 0.243 0.000 1.035 60 T CA -0.737 61.446 62.100 0.138 0.000 1.028 60 T CB 1.073 69.995 68.868 0.089 0.000 1.109 60 T HN 0.422 nan 8.240 nan 0.000 0.514 61 L N 0.707 122.064 121.223 0.224 0.000 2.197 61 L HA -0.217 4.123 4.340 -0.000 0.000 0.215 61 L C 1.613 178.645 176.870 0.270 0.000 1.095 61 L CA 1.582 56.565 54.840 0.238 0.000 0.764 61 L CB -0.446 41.657 42.059 0.072 0.000 0.897 61 L HN 0.694 nan 8.230 nan 0.000 0.436 62 D N -0.917 119.581 120.400 0.163 0.000 2.234 62 D HA -0.136 4.504 4.640 -0.000 0.000 0.205 62 D C 1.464 177.815 176.300 0.084 0.000 0.962 62 D CA 0.701 54.765 54.000 0.107 0.000 0.855 62 D CB -0.082 40.751 40.800 0.055 0.000 0.951 62 D HN 0.271 nan 8.370 nan 0.000 0.500 63 D N 0.032 120.456 120.400 0.040 0.000 2.392 63 D HA -0.082 4.558 4.640 -0.000 0.000 0.228 63 D C -0.004 176.163 176.300 -0.221 0.000 1.003 63 D CA 0.397 54.329 54.000 -0.114 0.000 0.917 63 D CB -0.118 40.560 40.800 -0.202 0.000 0.890 63 D HN 0.278 nan 8.370 nan 0.000 0.532 64 F N 1.529 121.476 119.950 -0.004 0.000 2.660 64 F HA 0.112 4.639 4.527 -0.000 0.000 0.342 64 F C 1.187 176.983 175.800 -0.007 0.000 1.195 64 F CA -0.346 57.650 58.000 -0.006 0.000 1.300 64 F CB -0.134 38.862 39.000 -0.007 0.000 1.616 64 F HN -0.281 nan 8.300 nan 0.000 0.592 65 T N -2.807 111.790 114.554 0.072 0.000 2.952 65 T HA 0.332 4.682 4.350 -0.000 0.000 0.286 65 T C 1.245 175.966 174.700 0.036 0.000 1.024 65 T CA -0.830 61.301 62.100 0.051 0.000 1.029 65 T CB 1.594 70.473 68.868 0.019 0.000 1.094 65 T HN 0.337 nan 8.240 nan 0.000 0.515 66 L N 0.252 121.493 121.223 0.030 0.000 2.043 66 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 66 L C 2.810 179.685 176.870 0.009 0.000 1.075 66 L CA 2.207 57.060 54.840 0.022 0.000 0.752 66 L CB -0.470 41.599 42.059 0.016 0.000 0.891 66 L HN 1.017 nan 8.230 nan 0.000 0.432 67 E N 0.481 120.682 120.200 0.001 0.000 2.035 67 E HA -0.311 4.039 4.350 -0.000 0.000 0.204 67 E C 1.649 178.238 176.600 -0.019 0.000 1.025 67 E CA 2.412 58.807 56.400 -0.008 0.000 0.835 67 E CB -0.107 29.586 29.700 -0.011 0.000 0.764 67 E HN 0.493 nan 8.360 nan 0.000 0.457 68 N N -0.712 117.968 118.700 -0.033 0.000 2.430 68 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 68 N C 1.387 176.867 175.510 -0.051 0.000 1.032 68 N CA 1.047 54.061 53.050 -0.059 0.000 0.893 68 N CB 0.181 38.603 38.487 -0.108 0.000 0.957 68 N HN 0.061 nan 8.380 nan 0.000 0.442 69 V N 0.024 119.925 119.914 -0.022 0.000 2.725 69 V HA 0.023 4.143 4.120 -0.000 0.000 0.247 69 V C 1.891 177.984 176.094 -0.002 0.000 1.058 69 V CA 0.860 63.158 62.300 -0.003 0.000 1.080 69 V CB -0.273 31.566 31.823 0.028 0.000 0.713 69 V HN 0.290 nan 8.190 nan 0.000 0.465 70 L N 0.881 122.102 121.223 -0.003 0.000 2.240 70 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 70 L C 2.296 179.161 176.870 -0.007 0.000 1.106 70 L CA 1.537 56.376 54.840 -0.002 0.000 0.793 70 L CB -0.377 41.681 42.059 -0.001 0.000 0.927 70 L HN 0.528 nan 8.230 nan 0.000 0.446 71 S N -1.947 113.745 115.700 -0.014 0.000 2.556 71 S HA 0.036 4.506 4.470 -0.000 0.000 0.216 71 S C 0.815 175.403 174.600 -0.021 0.000 0.970 71 S CA -0.252 57.938 58.200 -0.017 0.000 0.912 71 S CB -0.062 63.125 63.200 -0.021 0.000 0.790 71 S HN 0.454 nan 8.310 nan 0.000 0.504 72 N N 1.684 120.372 118.700 -0.021 0.000 2.753 72 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 72 N C 0.396 175.884 175.510 -0.037 0.000 1.097 72 N CA 1.393 54.429 53.050 -0.022 0.000 0.786 72 N CB -1.380 37.099 38.487 -0.013 0.000 1.137 72 N HN 0.670 nan 8.380 nan 0.000 0.566 73 K N -0.129 120.239 120.400 -0.052 0.000 2.362 73 K HA 0.063 4.383 4.320 -0.000 0.000 0.200 73 K C 0.629 177.166 176.600 -0.105 0.000 1.046 73 K CA 0.786 57.032 56.287 -0.069 0.000 0.952 73 K CB 0.589 33.044 32.500 -0.075 0.000 0.753 73 K HN 0.037 nan 8.250 nan 0.000 0.466 74 V N 1.935 121.782 119.914 -0.111 0.000 2.531 74 V HA 0.203 4.323 4.120 -0.000 0.000 0.301 74 V C -0.054 176.010 176.094 -0.050 0.000 1.034 74 V CA -0.782 61.425 62.300 -0.155 0.000 0.865 74 V CB 1.787 33.450 31.823 -0.266 0.000 0.995 74 V HN 0.336 nan 8.190 nan 0.000 0.424 75 T N 1.241 115.789 114.554 -0.008 0.000 2.831 75 T HA 0.693 5.043 4.350 -0.000 0.000 0.287 75 T C 1.147 175.893 174.700 0.075 0.000 1.070 75 T CA 0.032 62.150 62.100 0.031 0.000 1.010 75 T CB 1.978 70.856 68.868 0.016 0.000 1.264 75 T HN 0.759 nan 8.240 nan 0.000 0.532 76 A N 0.004 122.861 122.820 0.062 0.000 2.084 76 A HA -0.091 4.229 4.320 -0.000 0.000 0.221 76 A C 2.155 179.779 177.584 0.066 0.000 1.161 76 A CA 1.344 53.419 52.037 0.064 0.000 0.653 76 A CB -0.962 18.061 19.000 0.039 0.000 0.802 76 A HN 0.688 nan 8.150 nan 0.000 0.457 77 Q N -0.239 119.596 119.800 0.057 0.000 2.378 77 Q HA -0.051 4.289 4.340 -0.000 0.000 0.205 77 Q C 0.720 176.765 176.000 0.076 0.000 0.954 77 Q CA 0.915 56.750 55.803 0.053 0.000 0.901 77 Q CB -0.098 28.661 28.738 0.035 0.000 0.981 77 Q HN 0.666 nan 8.270 nan 0.000 0.483 78 D N -0.741 119.728 120.400 0.115 0.000 2.350 78 D HA 0.073 4.713 4.640 -0.000 0.000 0.213 78 D C 0.608 177.119 176.300 0.352 0.000 1.031 78 D CA 0.207 54.318 54.000 0.183 0.000 0.861 78 D CB 0.385 41.245 40.800 0.099 0.000 0.926 78 D HN 0.293 nan 8.370 nan 0.000 0.520 79 M N 0.607 120.358 119.600 0.252 0.000 2.626 79 M HA 0.193 4.673 4.480 -0.000 0.000 0.262 79 M C -0.024 176.270 176.300 -0.010 0.000 1.256 79 M CA 0.057 55.423 55.300 0.110 0.000 0.981 79 M CB 0.444 33.102 32.600 0.097 0.000 1.492 79 M HN -0.375 nan 8.290 nan 0.000 0.474 80 R N 1.048 121.558 120.500 0.018 0.000 2.460 80 R HA 0.538 4.878 4.340 -0.000 0.000 0.303 80 R C -0.407 175.876 176.300 -0.029 0.000 0.968 80 R CA -0.760 55.331 56.100 -0.015 0.000 0.889 80 R CB 2.310 32.611 30.300 0.002 0.000 1.123 80 R HN 0.269 nan 8.270 nan 0.000 0.455 81 I N 2.697 123.234 120.570 -0.056 0.000 2.683 81 I HA -0.052 4.118 4.170 -0.000 0.000 0.286 81 I C 0.438 176.532 176.117 -0.039 0.000 1.175 81 I CA 0.463 61.725 61.300 -0.063 0.000 1.429 81 I CB 0.734 38.679 38.000 -0.091 0.000 1.371 81 I HN 0.704 nan 8.210 nan 0.000 0.569 82 T N 5.575 120.115 114.554 -0.024 0.000 2.913 82 T HA 0.377 4.727 4.350 -0.000 0.000 0.287 82 T C -1.441 173.247 174.700 -0.019 0.000 1.008 82 T CA -1.569 60.525 62.100 -0.010 0.000 1.067 82 T CB 1.317 70.190 68.868 0.008 0.000 0.996 82 T HN 0.508 nan 8.240 nan 0.000 0.513 83 P HA -0.100 nan 4.420 nan 0.000 0.219 83 P C 0.895 178.191 177.300 -0.008 0.000 1.146 83 P CA 1.063 64.156 63.100 -0.011 0.000 0.808 83 P CB 0.255 31.955 31.700 0.000 0.000 0.779 84 E N -0.168 120.029 120.200 -0.004 0.000 2.031 84 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 84 E C 2.274 178.879 176.600 0.007 0.000 0.994 84 E CA 1.712 58.109 56.400 -0.004 0.000 0.800 84 E CB -1.574 28.122 29.700 -0.007 0.000 0.752 84 E HN 0.194 nan 8.360 nan 0.000 0.447 85 T N 1.080 115.639 114.554 0.008 0.000 2.652 85 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 85 T C 1.887 176.579 174.700 -0.012 0.000 1.039 85 T CA 1.178 63.288 62.100 0.016 0.000 1.153 85 T CB -0.436 68.428 68.868 -0.006 0.000 0.863 85 T HN 0.059 nan 8.240 nan 0.000 0.428 86 L N 0.315 121.502 121.223 -0.060 0.000 2.127 86 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 86 L C 2.820 179.681 176.870 -0.015 0.000 1.089 86 L CA 1.360 56.130 54.840 -0.118 0.000 0.757 86 L CB -0.408 41.577 42.059 -0.123 0.000 0.899 86 L HN 0.194 nan 8.230 nan 0.000 0.434 87 R N -0.530 119.983 120.500 0.022 0.000 2.193 87 R HA -0.021 4.319 4.340 -0.000 0.000 0.213 87 R C 2.181 178.530 176.300 0.082 0.000 1.055 87 R CA 0.670 56.804 56.100 0.057 0.000 0.995 87 R CB -0.070 30.248 30.300 0.030 0.000 0.893 87 R HN 0.369 nan 8.270 nan 0.000 0.459 88 L N 0.506 121.780 121.223 0.085 0.000 2.109 88 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 88 L C 2.370 179.348 176.870 0.179 0.000 1.086 88 L CA 0.983 55.906 54.840 0.138 0.000 0.760 88 L CB -0.293 41.878 42.059 0.187 0.000 0.910 88 L HN 0.120 nan 8.230 nan 0.000 0.437 89 Q N -0.092 119.806 119.800 0.164 0.000 2.172 89 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 89 Q C 2.423 178.666 176.000 0.405 0.000 0.964 89 Q CA 1.503 57.455 55.803 0.248 0.000 0.855 89 Q CB -0.340 28.435 28.738 0.063 0.000 0.918 89 Q HN 0.497 nan 8.270 nan 0.000 0.444 90 A N 0.556 123.602 122.820 0.377 0.000 1.933 90 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 90 A C 2.404 180.073 177.584 0.142 0.000 1.175 90 A CA 1.867 54.082 52.037 0.297 0.000 0.628 90 A CB -0.643 18.486 19.000 0.215 0.000 0.814 90 A HN 0.339 nan 8.150 nan 0.000 0.444 91 S N -0.412 115.368 115.700 0.132 0.000 2.356 91 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 91 S C 1.902 176.556 174.600 0.090 0.000 1.032 91 S CA 1.451 59.707 58.200 0.094 0.000 1.005 91 S CB -0.496 62.764 63.200 0.099 0.000 0.867 91 S HN 0.494 nan 8.310 nan 0.000 0.449 92 I N 1.505 122.151 120.570 0.126 0.000 2.226 92 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 92 I C 2.729 178.862 176.117 0.026 0.000 1.100 92 I CA 1.150 62.508 61.300 0.096 0.000 1.374 92 I CB -0.481 37.607 38.000 0.146 0.000 1.057 92 I HN 0.367 nan 8.210 nan 0.000 0.413 93 A N 0.412 123.251 122.820 0.031 0.000 1.969 93 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 93 A C 2.381 179.924 177.584 -0.068 0.000 1.169 93 A CA 1.566 53.565 52.037 -0.063 0.000 0.635 93 A CB -0.425 18.473 19.000 -0.170 0.000 0.810 93 A HN 0.323 nan 8.150 nan 0.000 0.445 94 K N -0.542 119.840 120.400 -0.031 0.000 2.057 94 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 94 K C 1.584 178.173 176.600 -0.019 0.000 1.050 94 K CA 1.611 57.882 56.287 -0.027 0.000 0.935 94 K CB -0.174 32.323 32.500 -0.005 0.000 0.715 94 K HN 0.406 nan 8.250 nan 0.000 0.439 95 D N -0.310 120.088 120.400 -0.003 0.000 2.264 95 D HA -0.047 4.593 4.640 -0.000 0.000 0.208 95 D C 1.104 177.393 176.300 -0.019 0.000 0.966 95 D CA 0.824 54.825 54.000 0.001 0.000 0.864 95 D CB 0.167 40.981 40.800 0.023 0.000 0.933 95 D HN 0.296 nan 8.370 nan 0.000 0.499 96 A N -0.879 121.917 122.820 -0.040 0.000 2.307 96 A HA 0.495 4.815 4.320 -0.000 0.000 0.218 96 A C 1.682 179.233 177.584 -0.056 0.000 1.228 96 A CA 0.642 52.643 52.037 -0.060 0.000 0.857 96 A CB -0.469 18.473 19.000 -0.097 0.000 0.897 96 A HN 0.343 nan 8.150 nan 0.000 0.495 97 G N -0.214 108.558 108.800 -0.047 0.000 2.147 97 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 97 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 97 G C 0.170 175.035 174.900 -0.058 0.000 1.005 97 G CA 0.187 45.261 45.100 -0.044 0.000 0.713 97 G HN 0.554 nan 8.290 nan 0.000 0.515 98 R N 0.432 120.885 120.500 -0.079 0.000 2.664 98 R HA 0.264 4.604 4.340 -0.000 0.000 0.281 98 R C 0.098 176.327 176.300 -0.118 0.000 1.383 98 R CA -0.614 55.423 56.100 -0.105 0.000 1.563 98 R CB 0.581 30.797 30.300 -0.140 0.000 1.131 98 R HN 0.116 nan 8.270 nan 0.000 0.599 99 D N 1.339 121.687 120.400 -0.086 0.000 2.144 99 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 99 D C 1.490 177.731 176.300 -0.099 0.000 0.978 99 D CA 1.180 55.133 54.000 -0.079 0.000 0.833 99 D CB 0.418 41.189 40.800 -0.048 0.000 0.961 99 D HN 0.130 nan 8.370 nan 0.000 0.470 100 R N 0.618 121.058 120.500 -0.101 0.000 2.081 100 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 100 R C 2.186 178.377 176.300 -0.181 0.000 1.131 100 R CA 0.280 56.315 56.100 -0.107 0.000 0.960 100 R CB -1.100 29.150 30.300 -0.084 0.000 0.856 100 R HN 0.163 nan 8.270 nan 0.000 0.436 101 L N 0.228 121.298 121.223 -0.256 0.000 2.046 101 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 101 L C 1.962 178.444 176.870 -0.646 0.000 1.077 101 L CA 2.136 56.686 54.840 -0.484 0.000 0.747 101 L CB -0.853 40.901 42.059 -0.508 0.000 0.896 101 L HN 0.216 nan 8.230 nan 0.000 0.432 102 A N -0.794 121.803 122.820 -0.373 0.000 1.930 102 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 102 A C 2.392 179.924 177.584 -0.087 0.000 1.175 102 A CA 1.860 53.777 52.037 -0.201 0.000 0.627 102 A CB -0.688 18.262 19.000 -0.084 0.000 0.815 102 A HN 0.612 nan 8.150 nan 0.000 0.443 103 M N 0.079 119.617 119.600 -0.103 0.000 2.117 103 M HA -0.197 4.283 4.480 -0.000 0.000 0.262 103 M C 1.924 178.188 176.300 -0.059 0.000 1.065 103 M CA 2.559 57.821 55.300 -0.062 0.000 1.114 103 M CB -0.419 32.141 32.600 -0.067 0.000 1.361 103 M HN 0.471 nan 8.290 nan 0.000 0.408 104 N N 0.434 119.076 118.700 -0.096 0.000 2.120 104 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 104 N C 1.370 176.970 175.510 0.151 0.000 1.024 104 N CA 1.811 54.836 53.050 -0.042 0.000 0.852 104 N CB -0.410 38.028 38.487 -0.081 0.000 1.003 104 N HN 0.350 nan 8.380 nan 0.000 0.424 105 F N 1.256 121.176 119.950 -0.051 0.000 2.234 105 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 105 F C 2.320 178.099 175.800 -0.035 0.000 1.087 105 F CA 0.704 58.682 58.000 -0.035 0.000 1.340 105 F CB -0.671 38.319 39.000 -0.016 0.000 1.031 105 F HN 0.148 nan 8.300 nan 0.000 0.500 106 E N 0.218 120.510 120.200 0.153 0.000 2.072 106 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 106 E C 2.361 178.978 176.600 0.027 0.000 0.985 106 E CA 0.691 57.133 56.400 0.069 0.000 0.801 106 E CB -0.312 29.410 29.700 0.037 0.000 0.750 106 E HN 0.402 nan 8.360 nan 0.000 0.452 107 R N 0.624 121.122 120.500 -0.003 0.000 2.081 107 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 107 R C 2.360 178.644 176.300 -0.027 0.000 1.131 107 R CA 1.146 57.218 56.100 -0.046 0.000 0.960 107 R CB -0.359 29.860 30.300 -0.135 0.000 0.856 107 R HN 0.082 nan 8.270 nan 0.000 0.436 108 A N 1.508 124.328 122.820 0.000 0.000 1.933 108 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 108 A C 2.400 179.970 177.584 -0.023 0.000 1.175 108 A CA 1.661 53.691 52.037 -0.013 0.000 0.628 108 A CB -0.581 18.420 19.000 0.002 0.000 0.814 108 A HN 0.392 nan 8.150 nan 0.000 0.444 109 A N -0.230 122.586 122.820 -0.007 0.000 1.972 109 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 109 A C 1.908 179.490 177.584 -0.004 0.000 1.169 109 A CA 1.627 53.658 52.037 -0.010 0.000 0.635 109 A CB -0.462 18.542 19.000 0.007 0.000 0.810 109 A HN 0.660 nan 8.150 nan 0.000 0.446 110 E N -0.248 119.951 120.200 -0.001 0.000 2.107 110 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 110 E C 1.671 178.265 176.600 -0.010 0.000 0.982 110 E CA 0.902 57.306 56.400 0.007 0.000 0.809 110 E CB -0.216 29.491 29.700 0.012 0.000 0.756 110 E HN 0.644 nan 8.360 nan 0.000 0.459 111 L N 1.087 122.289 121.223 -0.036 0.000 2.478 111 L HA -0.044 4.296 4.340 -0.000 0.000 0.223 111 L C 2.528 179.353 176.870 -0.074 0.000 1.140 111 L CA 0.917 55.714 54.840 -0.072 0.000 0.842 111 L CB -0.677 41.340 42.059 -0.070 0.000 0.953 111 L HN 0.231 nan 8.230 nan 0.000 0.452 112 T N -2.455 112.072 114.554 -0.046 0.000 2.897 112 T HA -0.136 4.214 4.350 -0.000 0.000 0.271 112 T C 1.789 176.472 174.700 -0.028 0.000 1.084 112 T CA 1.043 63.121 62.100 -0.038 0.000 1.123 112 T CB -0.160 68.692 68.868 -0.026 0.000 0.865 112 T HN 0.344 nan 8.240 nan 0.000 0.496 113 A N 0.838 123.647 122.820 -0.019 0.000 2.132 113 A HA 0.480 4.800 4.320 -0.000 0.000 0.213 113 A C 1.045 178.599 177.584 -0.050 0.000 1.154 113 A CA -0.139 51.915 52.037 0.028 0.000 0.753 113 A CB -0.096 18.973 19.000 0.116 0.000 0.826 113 A HN 0.434 nan 8.150 nan 0.000 0.469 114 V N 1.795 121.562 119.914 -0.245 0.000 2.461 114 V HA 0.225 4.345 4.120 -0.000 0.000 0.275 114 V C -2.367 173.587 176.094 -0.234 0.000 1.047 114 V CA -1.796 60.193 62.300 -0.519 0.000 0.955 114 V CB 0.728 32.197 31.823 -0.590 0.000 0.988 114 V HN 0.181 nan 8.190 nan 0.000 0.471 115 P HA 0.014 nan 4.420 nan 0.000 0.264 115 P C 0.432 177.701 177.300 -0.052 0.000 1.179 115 P CA 0.140 63.213 63.100 -0.045 0.000 0.763 115 P CB 0.531 32.239 31.700 0.014 0.000 0.806 116 D N 1.899 122.283 120.400 -0.026 0.000 2.127 116 D HA -0.222 4.418 4.640 -0.000 0.000 0.190 116 D C 1.463 177.757 176.300 -0.009 0.000 1.000 116 D CA 1.786 55.774 54.000 -0.020 0.000 0.839 116 D CB -0.495 40.300 40.800 -0.008 0.000 0.955 116 D HN 0.574 nan 8.370 nan 0.000 0.446 117 D N 0.018 120.420 120.400 0.003 0.000 2.218 117 D HA -0.186 4.454 4.640 -0.000 0.000 0.204 117 D C 1.998 178.307 176.300 0.015 0.000 0.976 117 D CA 0.771 54.780 54.000 0.016 0.000 0.853 117 D CB -0.220 40.593 40.800 0.022 0.000 0.939 117 D HN 0.045 nan 8.370 nan 0.000 0.481 118 R N 0.553 121.052 120.500 -0.003 0.000 2.093 118 R HA 0.040 4.380 4.340 -0.000 0.000 0.224 118 R C 2.306 178.593 176.300 -0.021 0.000 1.101 118 R CA 0.436 56.529 56.100 -0.011 0.000 0.979 118 R CB -0.674 29.599 30.300 -0.046 0.000 0.877 118 R HN 0.136 nan 8.270 nan 0.000 0.441 119 I N 0.752 121.300 120.570 -0.037 0.000 2.127 119 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 119 I C 2.154 178.304 176.117 0.056 0.000 1.075 119 I CA 1.351 62.641 61.300 -0.016 0.000 1.334 119 I CB -1.011 36.969 38.000 -0.033 0.000 1.040 119 I HN 0.204 nan 8.210 nan 0.000 0.405 120 L N 0.219 121.477 121.223 0.059 0.000 2.079 120 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 120 L C 2.524 179.463 176.870 0.116 0.000 1.081 120 L CA 1.368 56.277 54.840 0.114 0.000 0.752 120 L CB -0.541 41.565 42.059 0.078 0.000 0.896 120 L HN 0.298 nan 8.230 nan 0.000 0.433 121 E N -0.008 120.230 120.200 0.065 0.000 2.051 121 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 121 E C 2.241 178.865 176.600 0.039 0.000 0.991 121 E CA 1.133 57.559 56.400 0.044 0.000 0.799 121 E CB 0.045 29.765 29.700 0.034 0.000 0.748 121 E HN 0.356 nan 8.360 nan 0.000 0.449 122 I N 0.563 121.164 120.570 0.052 0.000 2.142 122 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 122 I C 2.425 178.585 176.117 0.072 0.000 1.078 122 I CA 1.306 62.636 61.300 0.050 0.000 1.343 122 I CB -1.429 36.603 38.000 0.054 0.000 1.046 122 I HN 0.187 nan 8.210 nan 0.000 0.405 123 Y N 3.035 123.346 120.300 0.018 0.000 2.081 123 Y HA -0.306 4.244 4.550 -0.000 0.000 0.280 123 Y C 2.497 178.417 175.900 0.033 0.000 1.163 123 Y CA 1.892 60.011 58.100 0.031 0.000 1.135 123 Y CB -0.797 37.678 38.460 0.024 0.000 0.970 123 Y HN 0.222 nan 8.280 nan 0.000 0.498 124 N N 0.524 119.058 118.700 -0.275 0.000 2.104 124 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 124 N C 2.011 177.388 175.510 -0.222 0.000 1.024 124 N CA 1.572 54.420 53.050 -0.337 0.000 0.853 124 N CB -0.737 37.686 38.487 -0.106 0.000 1.008 124 N HN 0.552 nan 8.380 nan 0.000 0.424 125 A N 1.041 123.793 122.820 -0.114 0.000 1.978 125 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 125 A C 2.249 179.785 177.584 -0.079 0.000 1.170 125 A CA 0.984 52.979 52.037 -0.070 0.000 0.636 125 A CB -0.572 18.403 19.000 -0.041 0.000 0.810 125 A HN 0.251 nan 8.150 nan 0.000 0.448 126 L N -0.994 120.166 121.223 -0.105 0.000 2.492 126 L HA 0.042 4.382 4.340 -0.000 0.000 0.223 126 L C 1.067 177.963 176.870 0.044 0.000 1.132 126 L CA -0.128 54.686 54.840 -0.044 0.000 0.850 126 L CB -0.176 41.883 42.059 -0.000 0.000 0.966 126 L HN 0.271 nan 8.230 nan 0.000 0.454 127 R N 0.460 120.880 120.500 -0.134 0.000 2.679 127 R HA 0.172 4.512 4.340 -0.000 0.000 0.269 127 R C -2.171 174.069 176.300 -0.100 0.000 1.076 127 R CA -1.862 54.150 56.100 -0.147 0.000 1.160 127 R CB -0.403 29.743 30.300 -0.257 0.000 1.054 127 R HN -0.187 nan 8.270 nan 0.000 0.507 128 P HA -0.131 nan 4.420 nan 0.000 0.260 128 P C -1.015 176.052 177.300 -0.388 0.000 1.172 128 P CA 0.701 63.488 63.100 -0.521 0.000 0.760 128 P CB 0.095 31.395 31.700 -0.667 0.000 0.773 129 Y N 0.911 121.209 120.300 -0.004 0.000 4.079 129 Y HA -0.274 4.276 4.550 -0.000 0.000 0.223 129 Y C 1.504 177.412 175.900 0.014 0.000 1.155 129 Y CA 0.400 58.504 58.100 0.007 0.000 1.805 129 Y CB -2.148 36.305 38.460 -0.011 0.000 1.571 129 Y HN 0.475 nan 8.280 nan 0.000 0.654 130 R N -0.278 120.284 120.500 0.103 0.000 2.090 130 R HA 0.232 4.572 4.340 -0.000 0.000 0.219 130 R C 0.901 177.234 176.300 0.056 0.000 1.100 130 R CA 1.075 57.211 56.100 0.060 0.000 0.991 130 R CB 0.115 30.417 30.300 0.003 0.000 0.893 130 R HN 0.303 nan 8.270 nan 0.000 0.443 131 S N -0.079 115.658 115.700 0.062 0.000 2.759 131 S HA 0.445 4.915 4.470 -0.000 0.000 0.310 131 S C 0.012 174.646 174.600 0.057 0.000 1.123 131 S CA -0.718 57.506 58.200 0.040 0.000 0.959 131 S CB 2.127 65.328 63.200 0.001 0.000 1.172 131 S HN 0.295 nan 8.310 nan 0.000 0.539 132 T N -1.701 112.872 114.554 0.031 0.000 2.932 132 T HA 0.483 4.833 4.350 -0.000 0.000 0.289 132 T C 0.783 175.489 174.700 0.010 0.000 1.039 132 T CA -0.930 61.189 62.100 0.033 0.000 1.024 132 T CB 1.546 70.429 68.868 0.024 0.000 1.090 132 T HN 0.552 nan 8.240 nan 0.000 0.496 133 K N 0.797 121.205 120.400 0.013 0.000 2.089 133 K HA -0.254 4.066 4.320 -0.000 0.000 0.210 133 K C 2.023 178.611 176.600 -0.020 0.000 1.048 133 K CA 2.368 58.649 56.287 -0.009 0.000 0.926 133 K CB -0.262 32.240 32.500 0.003 0.000 0.714 133 K HN 0.871 nan 8.250 nan 0.000 0.448 134 E N 0.440 120.635 120.200 -0.007 0.000 2.038 134 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 134 E C 1.817 178.411 176.600 -0.010 0.000 1.000 134 E CA 1.624 58.020 56.400 -0.007 0.000 0.803 134 E CB -0.363 29.337 29.700 0.000 0.000 0.750 134 E HN 0.456 nan 8.360 nan 0.000 0.448 135 E N 1.024 121.219 120.200 -0.009 0.000 2.110 135 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 135 E C 2.309 178.895 176.600 -0.023 0.000 0.988 135 E CA 1.038 57.433 56.400 -0.010 0.000 0.804 135 E CB -0.179 29.518 29.700 -0.005 0.000 0.745 135 E HN 0.306 nan 8.360 nan 0.000 0.458 136 L N 0.620 121.815 121.223 -0.047 0.000 2.027 136 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 136 L C 2.517 179.354 176.870 -0.055 0.000 1.074 136 L CA 0.915 55.708 54.840 -0.080 0.000 0.745 136 L CB -0.401 41.566 42.059 -0.154 0.000 0.898 136 L HN 0.181 nan 8.230 nan 0.000 0.433 137 L N -0.351 120.846 121.223 -0.044 0.000 2.131 137 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 137 L C 2.843 179.708 176.870 -0.009 0.000 1.092 137 L CA 1.068 55.892 54.840 -0.027 0.000 0.759 137 L CB -0.696 41.351 42.059 -0.021 0.000 0.903 137 L HN 0.257 nan 8.230 nan 0.000 0.435 138 A N 0.219 123.035 122.820 -0.006 0.000 1.898 138 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 138 A C 2.219 179.814 177.584 0.017 0.000 1.181 138 A CA 1.289 53.330 52.037 0.006 0.000 0.620 138 A CB -0.530 18.474 19.000 0.006 0.000 0.819 138 A HN 0.324 nan 8.150 nan 0.000 0.442 139 I N -0.303 120.275 120.570 0.013 0.000 2.226 139 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 139 I C 3.006 179.149 176.117 0.044 0.000 1.100 139 I CA 1.027 62.345 61.300 0.031 0.000 1.374 139 I CB -0.388 37.619 38.000 0.013 0.000 1.057 139 I HN 0.390 nan 8.210 nan 0.000 0.413 140 A N 0.746 123.581 122.820 0.024 0.000 1.865 140 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 140 A C 1.966 179.576 177.584 0.044 0.000 1.191 140 A CA 2.191 54.248 52.037 0.034 0.000 0.623 140 A CB -0.687 18.320 19.000 0.012 0.000 0.826 140 A HN 0.377 nan 8.150 nan 0.000 0.444 141 D N -0.339 120.080 120.400 0.031 0.000 2.123 141 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 141 D C 1.612 177.935 176.300 0.037 0.000 0.992 141 D CA 1.727 55.743 54.000 0.027 0.000 0.833 141 D CB -0.495 40.314 40.800 0.014 0.000 0.954 141 D HN 0.571 nan 8.370 nan 0.000 0.455 142 D N 0.491 120.924 120.400 0.054 0.000 2.097 142 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 142 D C 2.315 178.705 176.300 0.149 0.000 0.989 142 D CA 0.692 54.738 54.000 0.076 0.000 0.827 142 D CB -0.253 40.614 40.800 0.113 0.000 0.966 142 D HN 0.114 nan 8.370 nan 0.000 0.456 143 L N 0.074 121.410 121.223 0.188 0.000 2.012 143 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 143 L C 2.623 179.600 176.870 0.178 0.000 1.073 143 L CA 1.783 56.769 54.840 0.243 0.000 0.748 143 L CB -0.501 41.642 42.059 0.139 0.000 0.891 143 L HN 0.194 nan 8.230 nan 0.000 0.431 144 E N -0.222 120.037 120.200 0.099 0.000 2.028 144 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 144 E C 2.234 178.855 176.600 0.034 0.000 0.988 144 E CA 1.640 58.078 56.400 0.063 0.000 0.799 144 E CB 0.057 29.783 29.700 0.043 0.000 0.755 144 E HN 0.487 nan 8.360 nan 0.000 0.447 145 S N -0.066 115.639 115.700 0.008 0.000 2.388 145 S HA -0.059 4.411 4.470 -0.000 0.000 0.223 145 S C 2.160 176.707 174.600 -0.089 0.000 1.034 145 S CA 0.667 58.849 58.200 -0.030 0.000 0.963 145 S CB -0.198 62.983 63.200 -0.031 0.000 0.827 145 S HN 0.191 nan 8.310 nan 0.000 0.481 146 R N -0.537 119.863 120.500 -0.166 0.000 2.127 146 R HA 0.102 4.442 4.340 -0.000 0.000 0.217 146 R C 0.802 176.748 176.300 -0.589 0.000 1.074 146 R CA 0.985 56.834 56.100 -0.417 0.000 0.991 146 R CB -0.015 29.923 30.300 -0.603 0.000 0.895 146 R HN 0.571 nan 8.270 nan 0.000 0.450 147 Y N 0.551 120.857 120.300 0.009 0.000 2.500 147 Y HA 0.142 4.692 4.550 -0.000 0.000 0.246 147 Y C 0.073 175.978 175.900 0.008 0.000 1.146 147 Y CA -0.244 57.861 58.100 0.009 0.000 1.230 147 Y CB 0.461 38.928 38.460 0.011 0.000 1.214 147 Y HN 0.101 nan 8.280 nan 0.000 0.526 148 Q N -0.148 119.712 119.800 0.100 0.000 2.453 148 Q HA -0.234 4.106 4.340 -0.000 0.000 0.294 148 Q C -0.122 175.927 176.000 0.082 0.000 1.295 148 Q CA 0.586 56.430 55.803 0.068 0.000 0.853 148 Q CB -2.124 26.638 28.738 0.040 0.000 1.193 148 Q HN 0.437 nan 8.270 nan 0.000 0.461 149 A N 0.655 123.541 122.820 0.109 0.000 3.094 149 A HA 0.232 4.552 4.320 -0.000 0.000 0.288 149 A C 1.168 178.794 177.584 0.069 0.000 1.519 149 A CA -0.522 51.565 52.037 0.084 0.000 1.227 149 A CB 0.473 19.527 19.000 0.090 0.000 1.175 149 A HN 0.272 nan 8.150 nan 0.000 0.568 150 K N 0.773 121.205 120.400 0.054 0.000 1.987 150 K HA -0.193 4.127 4.320 -0.000 0.000 0.216 150 K C 1.492 178.123 176.600 0.053 0.000 1.051 150 K CA 1.735 58.051 56.287 0.047 0.000 0.942 150 K CB -0.274 32.247 32.500 0.036 0.000 0.722 150 K HN 0.641 nan 8.250 nan 0.000 0.444 151 I N 1.166 121.763 120.570 0.044 0.000 2.151 151 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 151 I C 2.654 178.814 176.117 0.071 0.000 1.080 151 I CA 1.267 62.594 61.300 0.046 0.000 1.339 151 I CB -0.877 37.132 38.000 0.016 0.000 1.039 151 I HN 0.169 nan 8.210 nan 0.000 0.409 152 C N 0.246 119.579 119.300 0.055 0.000 2.435 152 C HA -0.062 4.398 4.460 -0.000 0.000 0.279 152 C C 3.077 178.156 174.990 0.148 0.000 1.321 152 C CA 0.539 59.610 59.018 0.088 0.000 1.752 152 C CB -1.578 26.187 27.740 0.043 0.000 1.959 152 C HN 0.604 nan 8.230 nan 0.000 0.500 153 A N 0.797 123.680 122.820 0.104 0.000 1.877 153 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 153 A C 2.387 180.021 177.584 0.085 0.000 1.186 153 A CA 2.092 54.181 52.037 0.087 0.000 0.620 153 A CB -0.922 18.119 19.000 0.068 0.000 0.822 153 A HN 0.558 nan 8.150 nan 0.000 0.443 154 A N -1.376 121.501 122.820 0.095 0.000 1.902 154 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 154 A C 2.018 179.670 177.584 0.113 0.000 1.181 154 A CA 1.566 53.654 52.037 0.084 0.000 0.623 154 A CB -0.722 18.328 19.000 0.083 0.000 0.818 154 A HN 0.595 nan 8.150 nan 0.000 0.443 155 F N 0.798 120.747 119.950 -0.001 0.000 2.091 155 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 155 F C 2.308 178.094 175.800 -0.023 0.000 1.103 155 F CA 2.028 60.027 58.000 -0.002 0.000 1.228 155 F CB -0.385 38.618 39.000 0.006 0.000 0.984 155 F HN 0.039 nan 8.300 nan 0.000 0.477 156 V N 0.710 120.655 119.914 0.051 0.000 2.427 156 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 156 V C 2.465 178.471 176.094 -0.147 0.000 1.051 156 V CA 2.077 64.323 62.300 -0.089 0.000 1.048 156 V CB -0.637 31.179 31.823 -0.011 0.000 0.666 156 V HN 0.272 nan 8.190 nan 0.000 0.456 157 R N -0.062 120.393 120.500 -0.074 0.000 2.096 157 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 157 R C 2.355 178.595 176.300 -0.100 0.000 1.127 157 R CA 1.641 57.697 56.100 -0.073 0.000 0.968 157 R CB -0.310 29.973 30.300 -0.028 0.000 0.861 157 R HN 0.666 nan 8.270 nan 0.000 0.440 158 E N 1.005 121.137 120.200 -0.113 0.000 2.077 158 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 158 E C 1.962 178.466 176.600 -0.161 0.000 0.989 158 E CA 1.233 57.561 56.400 -0.121 0.000 0.800 158 E CB -0.034 29.587 29.700 -0.132 0.000 0.746 158 E HN 0.334 nan 8.360 nan 0.000 0.452 159 A N 1.473 124.121 122.820 -0.287 0.000 1.858 159 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 159 A C 2.496 179.878 177.584 -0.336 0.000 1.190 159 A CA 2.108 53.947 52.037 -0.330 0.000 0.617 159 A CB -1.109 17.542 19.000 -0.582 0.000 0.827 159 A HN 0.451 nan 8.150 nan 0.000 0.443 160 A N -0.845 121.759 122.820 -0.359 0.000 1.884 160 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 160 A C 2.333 179.880 177.584 -0.061 0.000 1.197 160 A CA 2.726 54.622 52.037 -0.236 0.000 0.637 160 A CB -1.563 17.340 19.000 -0.161 0.000 0.827 160 A HN 0.479 nan 8.150 nan 0.000 0.450 161 T N 0.296 114.823 114.554 -0.045 0.000 2.746 161 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 161 T C 1.801 176.525 174.700 0.040 0.000 1.039 161 T CA 1.537 63.636 62.100 -0.001 0.000 1.142 161 T CB -0.366 68.495 68.868 -0.012 0.000 0.866 161 T HN 0.367 nan 8.240 nan 0.000 0.444 162 L N -0.647 120.613 121.223 0.063 0.000 2.156 162 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 162 L C 2.376 179.342 176.870 0.160 0.000 1.095 162 L CA 1.038 55.934 54.840 0.094 0.000 0.770 162 L CB -0.525 41.584 42.059 0.083 0.000 0.914 162 L HN 0.220 nan 8.230 nan 0.000 0.439 163 Y N -0.462 119.805 120.300 -0.055 0.000 2.274 163 Y HA -0.195 4.355 4.550 -0.000 0.000 0.290 163 Y C 2.445 178.334 175.900 -0.017 0.000 1.145 163 Y CA 0.744 58.816 58.100 -0.046 0.000 1.203 163 Y CB -0.816 37.611 38.460 -0.054 0.000 0.984 163 Y HN -0.098 nan 8.280 nan 0.000 0.533 164 V N -0.089 119.913 119.914 0.147 0.000 2.270 164 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 164 V C 2.333 178.459 176.094 0.054 0.000 1.043 164 V CA 2.176 64.526 62.300 0.083 0.000 1.014 164 V CB -0.579 31.277 31.823 0.054 0.000 0.645 164 V HN 0.386 nan 8.190 nan 0.000 0.447 165 E N 0.115 120.341 120.200 0.043 0.000 2.077 165 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 165 E C 2.088 178.694 176.600 0.011 0.000 0.989 165 E CA 1.059 57.473 56.400 0.023 0.000 0.800 165 E CB 0.051 29.762 29.700 0.018 0.000 0.746 165 E HN 0.329 nan 8.360 nan 0.000 0.452 166 R N 0.668 121.167 120.500 -0.002 0.000 2.317 166 R HA 0.109 4.449 4.340 -0.000 0.000 0.208 166 R C -0.038 176.245 176.300 -0.027 0.000 0.914 166 R CA 0.204 56.284 56.100 -0.033 0.000 1.060 166 R CB -0.176 30.072 30.300 -0.086 0.000 1.015 166 R HN 0.160 nan 8.270 nan 0.000 0.498 167 K N 1.221 121.628 120.400 0.011 0.000 3.939 167 K HA -0.145 4.175 4.320 -0.000 0.000 0.281 167 K C -0.012 176.652 176.600 0.106 0.000 0.981 167 K CA 0.469 56.795 56.287 0.065 0.000 0.833 167 K CB -0.546 31.997 32.500 0.071 0.000 1.501 167 K HN -0.056 nan 8.250 nan 0.000 0.445 168 K N 0.309 120.705 120.400 -0.007 0.000 2.536 168 K HA 0.262 4.582 4.320 -0.000 0.000 0.203 168 K C 0.345 176.959 176.600 0.023 0.000 1.063 168 K CA -0.017 56.139 56.287 -0.217 0.000 1.063 168 K CB 0.537 32.607 32.500 -0.718 0.000 0.843 168 K HN 0.277 nan 8.250 nan 0.000 0.521 169 L N 0.991 122.344 121.223 0.218 0.000 2.454 169 L HA 0.310 4.650 4.340 -0.000 0.000 0.256 169 L C 0.847 177.872 176.870 0.258 0.000 1.136 169 L CA -0.720 54.258 54.840 0.230 0.000 0.804 169 L CB 0.595 42.754 42.059 0.167 0.000 1.181 169 L HN -0.052 nan 8.230 nan 0.000 0.469 170 K N 0.317 120.822 120.400 0.175 0.000 2.489 170 K HA 0.109 4.429 4.320 -0.000 0.000 0.278 170 K C 0.856 177.502 176.600 0.077 0.000 1.000 170 K CA 1.052 57.421 56.287 0.137 0.000 1.012 170 K CB 0.191 32.740 32.500 0.082 0.000 0.903 170 K HN 0.786 nan 8.250 nan 0.000 0.485 171 G N 3.468 112.275 108.800 0.013 0.000 2.217 171 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 171 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 171 G C 0.419 175.262 174.900 -0.094 0.000 0.990 171 G CA 0.341 45.415 45.100 -0.042 0.000 0.627 171 G HN 0.807 nan 8.290 nan 0.000 0.522 172 D N 1.697 122.044 120.400 -0.088 0.000 2.355 172 D HA 0.070 4.710 4.640 -0.000 0.000 0.218 172 D C 1.210 177.246 176.300 -0.440 0.000 1.004 172 D CA 0.902 54.836 54.000 -0.110 0.000 0.880 172 D CB 0.086 40.979 40.800 0.155 0.000 0.911 172 D HN 0.737 nan 8.370 nan 0.000 0.528 173 D N 0.000 119.869 120.400 -0.884 0.000 6.856 173 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 173 D CA 0.000 53.416 54.000 -0.973 0.000 0.868 173 D CB 0.000 40.120 40.800 -1.133 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683