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 1ykm_1_K DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.732 122.304 120.570 0.002 0.000 2.436 2 I HA 0.148 4.318 4.170 -0.000 0.000 0.289 2 I C 0.290 176.409 176.117 0.002 0.000 1.083 2 I CA 0.127 61.428 61.300 0.002 0.000 1.372 2 I CB 0.020 38.022 38.000 0.003 0.000 1.408 2 I HN 0.263 nan 8.210 nan 0.000 0.516 3 E N 6.228 126.429 120.200 0.002 0.000 2.151 3 E HA 0.426 4.776 4.350 -0.000 0.000 0.275 3 E C -0.449 176.153 176.600 0.002 0.000 0.936 3 E CA -0.913 55.488 56.400 0.002 0.000 0.777 3 E CB 2.635 32.336 29.700 0.001 0.000 1.108 3 E HN 0.239 nan 8.360 nan 0.000 0.401 4 L N 1.527 122.751 121.223 0.003 0.000 2.569 4 L HA 0.372 4.712 4.340 -0.000 0.000 0.247 4 L C 0.381 177.253 176.870 0.003 0.000 1.135 4 L CA -0.705 54.136 54.840 0.003 0.000 0.812 4 L CB 0.218 42.279 42.059 0.004 0.000 1.431 4 L HN 0.444 nan 8.230 nan 0.000 0.499 5 L N 1.732 122.957 121.223 0.003 0.000 2.455 5 L HA 0.198 4.537 4.340 -0.000 0.000 0.272 5 L C -1.829 175.043 176.870 0.003 0.000 1.174 5 L CA -1.515 53.327 54.840 0.002 0.000 0.869 5 L CB 0.053 42.113 42.059 0.002 0.000 1.130 5 L HN 0.464 nan 8.230 nan 0.000 0.474 6 P HA 0.097 nan 4.420 nan 0.000 0.275 6 P C -0.534 176.769 177.300 0.005 0.000 1.228 6 P CA -0.496 62.606 63.100 0.003 0.000 0.786 6 P CB 0.586 32.287 31.700 0.002 0.000 0.927 7 E N 0.927 121.132 120.200 0.007 0.000 2.383 7 E HA 0.071 4.421 4.350 -0.000 0.000 0.264 7 E C -0.487 176.120 176.600 0.012 0.000 1.050 7 E CA -0.230 56.177 56.400 0.012 0.000 0.896 7 E CB 0.413 30.123 29.700 0.016 0.000 0.982 7 E HN 0.352 nan 8.360 nan 0.000 0.424 8 T N 6.002 120.565 114.554 0.015 0.000 2.867 8 T HA 0.121 4.470 4.350 -0.000 0.000 0.297 8 T C -2.179 172.533 174.700 0.020 0.000 0.989 8 T CA -0.903 61.206 62.100 0.015 0.000 1.159 8 T CB 0.474 69.351 68.868 0.015 0.000 0.928 8 T HN 0.386 nan 8.240 nan 0.000 0.538 9 P HA 0.165 nan 4.420 nan 0.000 0.268 9 P C -0.205 177.111 177.300 0.026 0.000 1.205 9 P CA -0.248 62.860 63.100 0.014 0.000 0.771 9 P CB 0.523 32.227 31.700 0.006 0.000 0.858 10 S N 2.167 117.886 115.700 0.032 0.000 2.592 10 S HA 0.250 4.720 4.470 -0.000 0.000 0.271 10 S C -0.517 174.107 174.600 0.039 0.000 1.326 10 S CA -0.373 57.861 58.200 0.057 0.000 1.024 10 S CB -0.000 63.242 63.200 0.071 0.000 0.921 10 S HN 0.287 nan 8.310 nan 0.000 0.527 11 Q N 1.173 121.004 119.800 0.052 0.000 2.456 11 Q HA 0.292 4.632 4.340 -0.000 0.000 0.283 11 Q C -0.458 175.573 176.000 0.051 0.000 1.084 11 Q CA -0.596 55.227 55.803 0.032 0.000 0.801 11 Q CB 1.647 30.395 28.738 0.018 0.000 1.434 11 Q HN 0.778 nan 8.270 nan 0.000 0.419 12 T N 0.015 114.587 114.554 0.030 0.000 2.932 12 T HA 0.187 4.537 4.350 -0.000 0.000 0.312 12 T C 1.170 175.890 174.700 0.034 0.000 1.071 12 T CA 0.767 62.890 62.100 0.038 0.000 1.128 12 T CB 0.506 69.378 68.868 0.006 0.000 0.984 12 T HN 0.619 nan 8.240 nan 0.000 0.549 13 A N 3.371 126.227 122.820 0.060 0.000 2.067 13 A HA 0.459 4.779 4.320 -0.000 0.000 0.219 13 A C 1.426 178.971 177.584 -0.064 0.000 1.158 13 A CA 1.057 53.093 52.037 -0.002 0.000 0.661 13 A CB -1.357 17.663 19.000 0.033 0.000 0.801 13 A HN 1.971 nan 8.150 nan 0.000 0.452 14 G N -1.680 107.084 108.800 -0.061 0.000 2.746 14 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.685 14 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.685 14 G C -1.288 173.491 174.900 -0.202 0.000 1.350 14 G CA -0.202 44.827 45.100 -0.118 0.000 0.837 14 G HN 0.168 nan 8.290 nan 0.000 0.564 15 P HA -0.040 nan 4.420 nan 0.000 0.219 15 P C 0.546 177.538 177.300 -0.514 0.000 1.150 15 P CA 1.517 64.317 63.100 -0.500 0.000 0.814 15 P CB 0.014 31.233 31.700 -0.801 0.000 0.787 16 Y N -0.667 119.574 120.300 -0.098 0.000 2.811 16 Y HA 0.207 4.756 4.550 -0.001 0.000 0.330 16 Y C 1.982 177.788 175.900 -0.157 0.000 1.081 16 Y CA -0.938 57.096 58.100 -0.109 0.000 1.408 16 Y CB -0.879 37.544 38.460 -0.061 0.000 1.235 16 Y HN -0.230 nan 8.280 nan 0.000 0.529 17 V N -0.220 119.582 119.914 -0.187 0.000 2.594 17 V HA -0.294 3.825 4.120 -0.000 0.000 0.253 17 V C 1.773 177.739 176.094 -0.212 0.000 1.069 17 V CA 2.181 64.328 62.300 -0.255 0.000 1.082 17 V CB -0.264 31.355 31.823 -0.339 0.000 0.680 17 V HN 0.664 nan 8.190 nan 0.000 0.469 18 H N 0.398 119.448 119.070 -0.034 0.000 2.421 18 H HA -0.086 4.470 4.556 -0.000 0.000 0.298 18 H C 2.229 177.531 175.328 -0.044 0.000 1.087 18 H CA 1.725 57.766 56.048 -0.012 0.000 1.330 18 H CB -0.201 29.613 29.762 0.087 0.000 1.388 18 H HN 0.652 nan 8.280 nan 0.000 0.526 19 I N -1.851 118.766 120.570 0.078 0.000 2.756 19 I HA 0.010 4.180 4.170 -0.000 0.000 0.262 19 I C 2.030 178.129 176.117 -0.030 0.000 1.225 19 I CA 1.589 62.898 61.300 0.015 0.000 1.472 19 I CB 0.032 38.033 38.000 0.001 0.000 1.094 19 I HN 0.138 nan 8.210 nan 0.000 0.454 20 G N 0.871 109.634 108.800 -0.061 0.000 2.833 20 G HA2 0.337 4.297 3.960 -0.000 0.000 0.214 20 G HA3 0.337 4.297 3.960 -0.000 0.000 0.214 20 G C 1.268 176.102 174.900 -0.110 0.000 1.075 20 G CA -0.075 44.973 45.100 -0.086 0.000 0.799 20 G HN 0.363 nan 8.290 nan 0.000 0.541 21 L N -0.327 120.803 121.223 -0.155 0.000 2.920 21 L HA 0.497 4.837 4.340 -0.000 0.000 0.257 21 L C 0.912 177.815 176.870 0.054 0.000 1.150 21 L CA 0.271 55.016 54.840 -0.158 0.000 0.959 21 L CB 1.110 42.811 42.059 -0.596 0.000 1.321 21 L HN 0.161 nan 8.230 nan 0.000 0.555 22 A N -0.125 122.715 122.820 0.033 0.000 3.474 22 A HA 0.407 4.726 4.320 -0.000 0.000 0.251 22 A C 0.479 177.956 177.584 -0.179 0.000 1.062 22 A CA -0.310 51.708 52.037 -0.032 0.000 0.945 22 A CB 0.042 19.177 19.000 0.224 0.000 1.296 22 A HN 0.063 nan 8.150 nan 0.000 0.592 23 L N 0.290 121.408 121.223 -0.175 0.000 2.043 23 L HA -0.194 4.145 4.340 -0.000 0.000 0.212 23 L C 2.391 179.145 176.870 -0.193 0.000 1.075 23 L CA 2.517 57.269 54.840 -0.146 0.000 0.752 23 L CB -0.359 41.633 42.059 -0.111 0.000 0.891 23 L HN 0.811 nan 8.230 nan 0.000 0.432 24 E N -0.386 119.614 120.200 -0.333 0.000 2.072 24 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 24 E C 2.182 178.633 176.600 -0.249 0.000 0.985 24 E CA 0.987 57.202 56.400 -0.309 0.000 0.801 24 E CB -0.061 29.371 29.700 -0.446 0.000 0.750 24 E HN 0.452 nan 8.360 nan 0.000 0.452 25 A N 0.520 123.136 122.820 -0.340 0.000 2.121 25 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 25 A C 2.027 179.550 177.584 -0.102 0.000 1.154 25 A CA 1.264 53.185 52.037 -0.193 0.000 0.679 25 A CB -0.244 18.622 19.000 -0.224 0.000 0.795 25 A HN 0.336 nan 8.150 nan 0.000 0.458 26 A N -1.720 121.058 122.820 -0.070 0.000 2.345 26 A HA 0.451 4.770 4.320 -0.000 0.000 0.225 26 A C 1.646 179.227 177.584 -0.006 0.000 1.243 26 A CA 0.936 52.988 52.037 0.025 0.000 0.875 26 A CB -0.835 18.203 19.000 0.062 0.000 0.929 26 A HN 1.723 nan 8.150 nan 0.000 0.502 27 G N -0.058 108.721 108.800 -0.035 0.000 2.203 27 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.263 27 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.263 27 G C -0.120 174.756 174.900 -0.040 0.000 1.012 27 G CA 0.376 45.457 45.100 -0.033 0.000 0.749 27 G HN 0.488 nan 8.290 nan 0.000 0.512 28 N N 0.817 119.486 118.700 -0.051 0.000 2.456 28 N HA 0.520 5.260 4.740 -0.000 0.000 0.296 28 N C -2.225 173.252 175.510 -0.056 0.000 1.102 28 N CA -1.500 51.520 53.050 -0.050 0.000 0.924 28 N CB 1.681 40.138 38.487 -0.049 0.000 1.186 28 N HN 0.081 nan 8.380 nan 0.000 0.492 29 P HA 0.033 nan 4.420 nan 0.000 0.267 29 P C -0.122 177.150 177.300 -0.048 0.000 1.205 29 P CA -0.051 63.023 63.100 -0.043 0.000 0.765 29 P CB 0.146 31.826 31.700 -0.032 0.000 0.828 30 T N 1.770 116.293 114.554 -0.051 0.000 2.816 30 T HA 0.426 4.776 4.350 -0.000 0.000 0.282 30 T C 0.588 175.271 174.700 -0.028 0.000 0.993 30 T CA -0.720 61.350 62.100 -0.051 0.000 0.994 30 T CB 1.182 70.010 68.868 -0.066 0.000 1.025 30 T HN 0.294 nan 8.240 nan 0.000 0.529 31 R N 0.023 120.513 120.500 -0.018 0.000 2.606 31 R HA 0.338 4.678 4.340 -0.000 0.000 0.249 31 R C 1.120 177.425 176.300 0.009 0.000 1.127 31 R CA -0.862 55.236 56.100 -0.003 0.000 1.133 31 R CB 0.343 30.645 30.300 0.003 0.000 1.243 31 R HN 0.661 nan 8.270 nan 0.000 0.558 32 D N 0.894 121.304 120.400 0.017 0.000 2.097 32 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 32 D C -0.064 176.262 176.300 0.042 0.000 0.989 32 D CA 1.688 55.703 54.000 0.025 0.000 0.827 32 D CB 0.304 41.119 40.800 0.025 0.000 0.966 32 D HN 0.347 nan 8.370 nan 0.000 0.456 33 Q N 0.686 120.519 119.800 0.055 0.000 2.327 33 Q HA 0.295 4.635 4.340 -0.000 0.000 0.270 33 Q C -0.670 175.392 176.000 0.104 0.000 1.022 33 Q CA -0.433 55.423 55.803 0.088 0.000 0.773 33 Q CB 2.300 31.098 28.738 0.101 0.000 1.251 33 Q HN -0.001 nan 8.270 nan 0.000 0.457 34 E N 2.384 122.663 120.200 0.132 0.000 2.256 34 E HA 0.449 4.799 4.350 -0.000 0.000 0.267 34 E C -0.664 176.091 176.600 0.257 0.000 0.892 34 E CA -0.852 55.638 56.400 0.149 0.000 0.775 34 E CB 2.354 32.106 29.700 0.086 0.000 1.207 34 E HN 0.528 nan 8.360 nan 0.000 0.420 35 I N 2.132 122.864 120.570 0.269 0.000 2.291 35 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 35 I C 0.190 176.581 176.117 0.457 0.000 1.050 35 I CA -0.284 61.213 61.300 0.328 0.000 1.245 35 I CB 0.663 38.763 38.000 0.167 0.000 1.405 35 I HN 0.254 nan 8.210 nan 0.000 0.478 36 W N 5.575 126.970 121.300 0.157 0.000 3.878 36 W HA 0.181 4.841 4.660 -0.001 0.000 0.372 36 W C 0.592 177.165 176.519 0.090 0.000 1.166 36 W CA -0.605 56.807 57.345 0.112 0.000 0.923 36 W CB 1.256 30.784 29.460 0.113 0.000 1.827 36 W HN 0.532 nan 8.180 nan 0.000 0.625 37 N N 1.568 119.913 118.700 -0.591 0.000 2.449 37 N HA -0.044 4.696 4.740 -0.000 0.000 0.191 37 N C -0.006 175.482 175.510 -0.037 0.000 1.161 37 N CA 0.317 53.108 53.050 -0.432 0.000 0.863 37 N CB -0.246 37.842 38.487 -0.665 0.000 0.980 37 N HN 0.198 nan 8.380 nan 0.000 0.458 38 R N 0.533 121.076 120.500 0.072 0.000 2.471 38 R HA 0.268 4.608 4.340 -0.000 0.000 0.292 38 R C 0.155 176.500 176.300 0.074 0.000 1.192 38 R CA -0.398 55.775 56.100 0.122 0.000 1.257 38 R CB 0.180 30.548 30.300 0.112 0.000 1.130 38 R HN 0.007 nan 8.270 nan 0.000 0.558 39 L N 2.101 123.351 121.223 0.045 0.000 2.131 39 L HA 0.201 4.541 4.340 -0.000 0.000 0.206 39 L C 0.797 177.624 176.870 -0.072 0.000 1.087 39 L CA 1.198 55.988 54.840 -0.083 0.000 0.767 39 L CB -0.060 41.920 42.059 -0.130 0.000 0.917 39 L HN 0.517 nan 8.230 nan 0.000 0.441 40 A N -0.786 122.109 122.820 0.125 0.000 2.355 40 A HA 0.567 4.887 4.320 -0.000 0.000 0.317 40 A C -0.331 177.367 177.584 0.191 0.000 1.094 40 A CA -0.658 51.508 52.037 0.214 0.000 0.764 40 A CB 0.811 19.941 19.000 0.218 0.000 1.230 40 A HN 0.017 nan 8.150 nan 0.000 0.448 41 K N 2.306 122.816 120.400 0.183 0.000 2.144 41 K HA 0.318 4.638 4.320 -0.000 0.000 0.270 41 K C -1.859 174.874 176.600 0.222 0.000 1.005 41 K CA -1.758 54.619 56.287 0.149 0.000 0.932 41 K CB 1.104 33.659 32.500 0.091 0.000 1.021 41 K HN 0.297 nan 8.250 nan 0.000 0.462 42 P HA -0.237 nan 4.420 nan 0.000 0.218 42 P C 0.120 177.387 177.300 -0.056 0.000 1.147 42 P CA 1.440 64.529 63.100 -0.019 0.000 0.827 42 P CB 0.105 31.779 31.700 -0.043 0.000 0.778 43 D N -2.036 118.389 120.400 0.043 0.000 2.395 43 D HA 0.165 4.805 4.640 -0.000 0.000 0.226 43 D C 0.169 176.527 176.300 0.098 0.000 1.146 43 D CA -0.287 53.737 54.000 0.039 0.000 0.830 43 D CB -0.015 40.799 40.800 0.023 0.000 0.958 43 D HN 0.012 nan 8.370 nan 0.000 0.501 44 A N 2.150 125.097 122.820 0.211 0.000 2.310 44 A HA 0.511 4.830 4.320 -0.000 0.000 0.299 44 A C -2.193 175.492 177.584 0.168 0.000 1.147 44 A CA -1.249 50.897 52.037 0.181 0.000 0.818 44 A CB 0.495 19.598 19.000 0.173 0.000 1.096 44 A HN 0.077 nan 8.150 nan 0.000 0.495 45 P HA 0.447 nan 4.420 nan 0.000 0.271 45 P C 0.420 177.660 177.300 -0.100 0.000 1.218 45 P CA 1.161 64.246 63.100 -0.026 0.000 0.780 45 P CB 0.833 32.496 31.700 -0.062 0.000 0.901 46 G N 1.131 109.892 108.800 -0.065 0.000 2.592 46 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.684 46 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.684 46 G C -1.062 173.826 174.900 -0.021 0.000 1.291 46 G CA -0.738 44.296 45.100 -0.110 0.000 0.891 46 G HN 0.699 nan 8.290 nan 0.000 0.544 47 E N 0.452 120.612 120.200 -0.066 0.000 2.129 47 E HA 0.221 4.571 4.350 -0.000 0.000 0.283 47 E C 0.111 176.714 176.600 0.005 0.000 1.080 47 E CA -0.448 55.952 56.400 0.001 0.000 0.867 47 E CB 0.030 29.705 29.700 -0.042 0.000 1.056 47 E HN 0.474 nan 8.360 nan 0.000 0.404 48 H N 5.539 124.593 119.070 -0.027 0.000 2.899 48 H HA 0.163 4.718 4.556 -0.000 0.000 0.303 48 H C 0.352 175.704 175.328 0.041 0.000 1.042 48 H CA 0.058 56.115 56.048 0.015 0.000 1.479 48 H CB 0.320 30.102 29.762 0.033 0.000 1.493 48 H HN 0.466 nan 8.280 nan 0.000 0.534 49 I N 0.959 121.607 120.570 0.130 0.000 2.846 49 I HA 0.396 4.565 4.170 -0.000 0.000 0.307 49 I C -1.152 175.058 176.117 0.155 0.000 1.053 49 I CA -1.431 59.963 61.300 0.158 0.000 1.050 49 I CB 2.187 40.330 38.000 0.239 0.000 1.239 49 I HN 0.225 nan 8.210 nan 0.000 0.439 50 L N 5.048 126.350 121.223 0.132 0.000 2.319 50 L HA 0.620 4.960 4.340 -0.000 0.000 0.281 50 L C -1.412 175.499 176.870 0.068 0.000 1.005 50 L CA -0.279 54.584 54.840 0.040 0.000 0.828 50 L CB 1.255 43.319 42.059 0.009 0.000 1.227 50 L HN 0.633 nan 8.230 nan 0.000 0.415 51 L N 6.555 127.810 121.223 0.053 0.000 2.309 51 L HA 0.688 5.027 4.340 -0.000 0.000 0.282 51 L C -0.670 176.133 176.870 -0.112 0.000 1.036 51 L CA -0.721 54.180 54.840 0.101 0.000 0.806 51 L CB 1.620 43.845 42.059 0.276 0.000 1.220 51 L HN 0.566 nan 8.230 nan 0.000 0.429 52 L N 0.692 121.708 121.223 -0.346 0.000 2.540 52 L HA 1.062 5.402 4.340 -0.000 0.000 0.256 52 L C -0.570 175.694 176.870 -1.011 0.000 1.001 52 L CA -0.454 53.944 54.840 -0.736 0.000 0.843 52 L CB 1.163 42.997 42.059 -0.375 0.000 1.436 52 L HN 0.651 nan 8.230 nan 0.000 0.410 53 G N 0.613 108.573 108.800 -1.400 0.000 2.356 53 G HA2 0.503 4.463 3.960 -0.000 0.000 0.294 53 G HA3 0.503 4.463 3.960 -0.000 0.000 0.294 53 G C -2.104 172.358 174.900 -0.730 0.000 1.423 53 G CA -0.589 43.973 45.100 -0.897 0.000 0.806 53 G HN 0.767 nan 8.290 nan 0.000 0.527 54 Q N -1.286 118.374 119.800 -0.233 0.000 2.416 54 Q HA 0.710 5.050 4.340 -0.000 0.000 0.279 54 Q C -1.042 174.935 176.000 -0.038 0.000 1.101 54 Q CA -1.044 54.670 55.803 -0.148 0.000 0.830 54 Q CB 3.231 31.803 28.738 -0.278 0.000 1.402 54 Q HN 0.400 nan 8.270 nan 0.000 0.445 55 V N 1.666 121.510 119.914 -0.116 0.000 2.448 55 V HA 0.425 4.544 4.120 -0.000 0.000 0.295 55 V C -1.296 174.656 176.094 -0.238 0.000 1.025 55 V CA -0.717 61.559 62.300 -0.039 0.000 0.859 55 V CB 0.600 32.468 31.823 0.075 0.000 0.988 55 V HN 0.607 nan 8.190 nan 0.000 0.431 56 Y N 2.399 122.721 120.300 0.037 0.000 2.487 56 Y HA 0.578 5.128 4.550 -0.001 0.000 0.337 56 Y C 0.394 176.305 175.900 0.019 0.000 1.076 56 Y CA -0.920 57.191 58.100 0.019 0.000 1.115 56 Y CB 1.563 40.018 38.460 -0.009 0.000 1.235 56 Y HN 0.828 nan 8.280 nan 0.000 0.468 57 D N -0.482 120.021 120.400 0.172 0.000 2.539 57 D HA 0.272 4.912 4.640 -0.000 0.000 0.276 57 D C 1.355 177.688 176.300 0.055 0.000 1.206 57 D CA -0.517 53.538 54.000 0.093 0.000 1.081 57 D CB 0.231 41.073 40.800 0.070 0.000 1.142 57 D HN 0.620 nan 8.370 nan 0.000 0.595 58 G N -1.154 107.659 108.800 0.020 0.000 2.471 58 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 58 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 58 G C 0.892 175.755 174.900 -0.061 0.000 1.125 58 G CA 0.228 45.322 45.100 -0.011 0.000 0.775 58 G HN 0.438 nan 8.290 nan 0.000 0.548 59 N N 0.352 118.986 118.700 -0.111 0.000 2.280 59 N HA 0.130 4.869 4.740 -0.000 0.000 0.192 59 N C 1.592 176.814 175.510 -0.479 0.000 1.109 59 N CA 0.756 53.644 53.050 -0.270 0.000 0.855 59 N CB 0.480 38.802 38.487 -0.275 0.000 0.974 59 N HN 0.359 nan 8.380 nan 0.000 0.482 60 G N 0.580 109.235 108.800 -0.242 0.000 2.136 60 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.242 60 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.242 60 G C -0.350 174.584 174.900 0.056 0.000 0.989 60 G CA 0.049 45.071 45.100 -0.130 0.000 0.682 60 G HN 0.550 nan 8.290 nan 0.000 0.522 61 H N -1.006 118.174 119.070 0.183 0.000 2.502 61 H HA 0.613 5.169 4.556 -0.001 0.000 0.338 61 H C 0.826 176.195 175.328 0.068 0.000 1.155 61 H CA -1.137 54.990 56.048 0.132 0.000 1.237 61 H CB 1.244 31.041 29.762 0.057 0.000 1.534 61 H HN 0.153 nan 8.280 nan 0.000 0.523 62 L N 2.337 123.608 121.223 0.080 0.000 2.453 62 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 62 L C -0.332 176.464 176.870 -0.123 0.000 1.182 62 L CA -0.368 54.372 54.840 -0.167 0.000 0.858 62 L CB 0.530 42.469 42.059 -0.201 0.000 1.120 62 L HN 0.365 nan 8.230 nan 0.000 0.474 63 V N 5.309 125.139 119.914 -0.139 0.000 2.320 63 V HA 0.195 4.315 4.120 -0.000 0.000 0.265 63 V C 1.008 177.038 176.094 -0.107 0.000 1.048 63 V CA -0.264 61.987 62.300 -0.081 0.000 0.865 63 V CB 0.693 32.503 31.823 -0.021 0.000 1.043 63 V HN 0.708 nan 8.190 nan 0.000 0.474 64 R N 2.187 122.558 120.500 -0.215 0.000 2.334 64 R HA 0.092 4.431 4.340 -0.000 0.000 0.220 64 R C 0.054 176.316 176.300 -0.064 0.000 0.917 64 R CA 0.357 56.274 56.100 -0.305 0.000 1.073 64 R CB 0.155 29.920 30.300 -0.891 0.000 1.056 64 R HN 0.861 nan 8.270 nan 0.000 0.506 65 D N -0.959 119.479 120.400 0.063 0.000 2.599 65 D HA -0.020 4.620 4.640 -0.000 0.000 0.249 65 D C -0.007 176.401 176.300 0.181 0.000 1.313 65 D CA -0.436 53.680 54.000 0.194 0.000 0.815 65 D CB 0.196 41.073 40.800 0.129 0.000 1.077 65 D HN -0.058 nan 8.370 nan 0.000 0.492 66 S N -0.149 115.682 115.700 0.219 0.000 2.592 66 S HA 0.568 5.037 4.470 -0.000 0.000 0.271 66 S C -0.401 174.432 174.600 0.389 0.000 1.326 66 S CA -0.800 57.539 58.200 0.232 0.000 1.024 66 S CB 0.885 64.173 63.200 0.146 0.000 0.921 66 S HN 0.240 nan 8.310 nan 0.000 0.527 67 F N 2.069 122.134 119.950 0.191 0.000 2.539 67 F HA 0.719 5.246 4.527 -0.001 0.000 0.318 67 F C -1.950 173.959 175.800 0.181 0.000 1.135 67 F CA -1.201 56.926 58.000 0.212 0.000 0.915 67 F CB 1.183 40.300 39.000 0.195 0.000 1.176 67 F HN 0.565 nan 8.300 nan 0.000 0.440 68 L N 4.874 125.676 121.223 -0.701 0.000 2.370 68 L HA 0.579 4.919 4.340 -0.000 0.000 0.266 68 L C -0.936 175.484 176.870 -0.751 0.000 1.002 68 L CA -0.563 53.925 54.840 -0.588 0.000 0.818 68 L CB 2.240 43.925 42.059 -0.624 0.000 1.325 68 L HN 0.541 nan 8.230 nan 0.000 0.418 69 E N 1.474 121.444 120.200 -0.383 0.000 2.234 69 E HA 0.639 4.988 4.350 -0.000 0.000 0.266 69 E C -1.269 175.215 176.600 -0.193 0.000 0.877 69 E CA -0.789 55.417 56.400 -0.323 0.000 0.758 69 E CB 2.893 32.618 29.700 0.042 0.000 1.170 69 E HN 0.424 nan 8.360 nan 0.000 0.415 70 V N 0.068 119.792 119.914 -0.316 0.000 2.715 70 V HA 0.633 4.753 4.120 -0.000 0.000 0.310 70 V C -0.839 175.350 176.094 0.158 0.000 1.054 70 V CA -0.840 61.407 62.300 -0.089 0.000 0.928 70 V CB 2.007 33.738 31.823 -0.154 0.000 1.007 70 V HN 0.798 nan 8.190 nan 0.000 0.437 71 W N 5.670 127.020 121.300 0.083 0.000 2.884 71 W HA 0.632 5.292 4.660 0.000 0.000 0.336 71 W C -1.300 175.360 176.519 0.234 0.000 1.038 71 W CA -0.470 57.013 57.345 0.230 0.000 1.247 71 W CB 2.029 31.659 29.460 0.283 0.000 1.351 71 W HN 1.014 nan 8.180 nan 0.000 0.446 72 Q N 3.809 123.497 119.800 -0.186 0.000 2.501 72 Q HA 0.810 5.150 4.340 -0.000 0.000 0.288 72 Q C -1.386 174.282 176.000 -0.553 0.000 1.051 72 Q CA -0.955 54.687 55.803 -0.267 0.000 0.788 72 Q CB 2.133 30.800 28.738 -0.119 0.000 1.469 72 Q HN 0.337 nan 8.270 nan 0.000 0.416 73 A N 1.010 123.328 122.820 -0.836 0.000 2.257 73 A HA 0.537 4.857 4.320 -0.000 0.000 0.289 73 A C -0.468 176.812 177.584 -0.507 0.000 1.095 73 A CA -0.095 51.367 52.037 -0.958 0.000 0.836 73 A CB 0.218 18.536 19.000 -1.137 0.000 1.111 73 A HN 0.887 nan 8.150 nan 0.000 0.497 74 D N -0.521 119.587 120.400 -0.488 0.000 2.478 74 D HA 0.430 5.070 4.640 -0.000 0.000 0.274 74 D C 1.100 177.077 176.300 -0.539 0.000 1.234 74 D CA 0.139 53.700 54.000 -0.730 0.000 1.069 74 D CB 0.136 40.559 40.800 -0.628 0.000 1.113 74 D HN 0.448 nan 8.370 nan 0.000 0.571 75 A N -0.496 122.018 122.820 -0.510 0.000 2.019 75 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 75 A C 1.476 178.910 177.584 -0.250 0.000 1.164 75 A CA 1.136 52.965 52.037 -0.345 0.000 0.644 75 A CB -0.722 18.101 19.000 -0.295 0.000 0.805 75 A HN 0.527 nan 8.150 nan 0.000 0.449 76 N N -0.657 117.902 118.700 -0.234 0.000 2.336 76 N HA 0.168 4.908 4.740 -0.000 0.000 0.189 76 N C 0.946 176.356 175.510 -0.167 0.000 1.113 76 N CA 0.891 53.842 53.050 -0.166 0.000 0.858 76 N CB 0.296 38.706 38.487 -0.128 0.000 0.970 76 N HN 0.604 nan 8.380 nan 0.000 0.471 77 G N 1.132 109.793 108.800 -0.232 0.000 2.225 77 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.264 77 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.264 77 G C -0.448 174.306 174.900 -0.244 0.000 1.060 77 G CA -0.097 44.855 45.100 -0.247 0.000 0.833 77 G HN 0.391 nan 8.290 nan 0.000 0.498 78 E N -1.011 119.025 120.200 -0.273 0.000 2.248 78 E HA 0.458 4.807 4.350 -0.000 0.000 0.267 78 E C -0.937 175.509 176.600 -0.257 0.000 0.877 78 E CA -0.972 55.320 56.400 -0.179 0.000 0.759 78 E CB 1.479 31.137 29.700 -0.070 0.000 1.182 78 E HN 0.265 nan 8.360 nan 0.000 0.418 79 Y N 1.955 122.215 120.300 -0.066 0.000 2.452 79 Y HA 0.046 4.596 4.550 -0.000 0.000 0.348 79 Y C 0.388 176.292 175.900 0.006 0.000 0.985 79 Y CA -0.455 57.574 58.100 -0.117 0.000 1.214 79 Y CB 0.764 39.193 38.460 -0.052 0.000 1.136 79 Y HN 0.183 nan 8.280 nan 0.000 0.523 80 Q N 4.249 124.121 119.800 0.120 0.000 2.490 80 Q HA 0.024 4.363 4.340 -0.000 0.000 0.226 80 Q C 0.473 176.649 176.000 0.294 0.000 1.132 80 Q CA -0.161 55.745 55.803 0.172 0.000 0.928 80 Q CB 0.580 29.400 28.738 0.137 0.000 1.299 80 Q HN 0.813 nan 8.270 nan 0.000 0.528 81 D N 0.564 121.180 120.400 0.360 0.000 2.234 81 D HA -0.082 4.557 4.640 -0.000 0.000 0.205 81 D C 0.256 176.719 176.300 0.272 0.000 0.962 81 D CA 0.216 54.466 54.000 0.417 0.000 0.855 81 D CB 0.171 41.161 40.800 0.316 0.000 0.951 81 D HN 0.284 nan 8.370 nan 0.000 0.500 82 A N 0.613 123.551 122.820 0.196 0.000 2.666 82 A HA 0.179 4.499 4.320 -0.000 0.000 0.301 82 A C -0.817 176.862 177.584 0.158 0.000 1.470 82 A CA -0.475 51.652 52.037 0.149 0.000 1.159 82 A CB -1.165 17.895 19.000 0.098 0.000 1.116 82 A HN 0.283 nan 8.150 nan 0.000 0.548 83 Y N 3.570 123.920 120.300 0.083 0.000 2.402 83 Y HA 0.326 4.876 4.550 -0.000 0.000 0.333 83 Y C 0.225 176.163 175.900 0.064 0.000 1.076 83 Y CA 0.682 58.833 58.100 0.085 0.000 1.299 83 Y CB 0.378 38.895 38.460 0.095 0.000 1.197 83 Y HN 0.714 nan 8.280 nan 0.000 0.517 84 N N 5.439 123.940 118.700 -0.332 0.000 2.431 84 N HA 0.152 4.892 4.740 -0.000 0.000 0.275 84 N C -0.399 174.926 175.510 -0.308 0.000 1.091 84 N CA -0.489 52.453 53.050 -0.180 0.000 0.922 84 N CB 1.415 39.862 38.487 -0.066 0.000 1.666 84 N HN 0.831 nan 8.380 nan 0.000 0.484 85 L N 1.791 122.922 121.223 -0.153 0.000 2.552 85 L HA 0.091 4.431 4.340 -0.000 0.000 0.227 85 L C 1.306 178.138 176.870 -0.063 0.000 1.146 85 L CA 0.801 55.578 54.840 -0.106 0.000 0.858 85 L CB 0.074 42.139 42.059 0.010 0.000 0.969 85 L HN 0.556 nan 8.230 nan 0.000 0.451 86 E N -0.616 119.551 120.200 -0.055 0.000 2.400 86 E HA 0.009 4.359 4.350 -0.000 0.000 0.195 86 E C 0.191 176.773 176.600 -0.029 0.000 1.012 86 E CA -0.249 56.136 56.400 -0.026 0.000 0.875 86 E CB 0.281 29.975 29.700 -0.010 0.000 0.859 86 E HN 0.406 nan 8.360 nan 0.000 0.498 87 N N 0.649 119.313 118.700 -0.061 0.000 2.453 87 N HA 0.024 4.764 4.740 -0.000 0.000 0.253 87 N C 0.562 176.064 175.510 -0.012 0.000 1.252 87 N CA 0.217 53.242 53.050 -0.041 0.000 0.917 87 N CB 0.980 39.419 38.487 -0.080 0.000 1.117 87 N HN 0.029 nan 8.380 nan 0.000 0.442 88 A N 1.083 123.926 122.820 0.038 0.000 1.968 88 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 88 A C 0.312 177.988 177.584 0.155 0.000 1.169 88 A CA 1.085 53.173 52.037 0.085 0.000 0.638 88 A CB -0.205 18.849 19.000 0.090 0.000 0.812 88 A HN 0.576 nan 8.150 nan 0.000 0.446 89 F N -0.436 119.489 119.950 -0.040 0.000 2.581 89 F HA 0.534 5.061 4.527 -0.000 0.000 0.311 89 F C -1.585 174.182 175.800 -0.055 0.000 1.113 89 F CA -1.387 56.580 58.000 -0.055 0.000 0.935 89 F CB 1.468 40.420 39.000 -0.079 0.000 1.232 89 F HN -0.052 nan 8.300 nan 0.000 0.445 90 N N 3.121 121.225 118.700 -0.993 0.000 2.296 90 N HA 0.214 4.954 4.740 -0.000 0.000 0.294 90 N C -0.228 174.680 175.510 -1.003 0.000 1.033 90 N CA -0.378 52.263 53.050 -0.682 0.000 0.839 90 N CB 2.235 40.471 38.487 -0.418 0.000 1.395 90 N HN 0.591 nan 8.380 nan 0.000 0.479 91 S N 0.716 116.157 115.700 -0.432 0.000 2.489 91 S HA 0.062 4.532 4.470 -0.000 0.000 0.228 91 S C 0.236 174.905 174.600 0.115 0.000 0.995 91 S CA 0.487 58.509 58.200 -0.296 0.000 0.934 91 S CB -0.068 62.874 63.200 -0.429 0.000 0.771 91 S HN 0.494 nan 8.310 nan 0.000 0.522 92 F N 0.876 120.982 119.950 0.260 0.000 2.458 92 F HA 0.685 5.212 4.527 -0.000 0.000 0.330 92 F C 0.315 176.254 175.800 0.233 0.000 1.082 92 F CA -0.512 57.720 58.000 0.387 0.000 0.995 92 F CB 1.442 40.691 39.000 0.414 0.000 1.170 92 F HN -0.003 nan 8.300 nan 0.000 0.478 93 G N 4.253 112.671 108.800 -0.636 0.000 2.677 93 G HA2 0.591 4.551 3.960 -0.000 0.000 0.291 93 G HA3 0.591 4.551 3.960 -0.000 0.000 0.291 93 G C -2.035 172.434 174.900 -0.718 0.000 1.435 93 G CA -1.106 43.719 45.100 -0.457 0.000 0.826 93 G HN 0.629 nan 8.290 nan 0.000 0.491 94 R N -0.148 120.085 120.500 -0.445 0.000 2.628 94 R HA 0.782 5.122 4.340 -0.000 0.000 0.288 94 R C -1.211 174.703 176.300 -0.644 0.000 0.980 94 R CA -0.759 55.080 56.100 -0.435 0.000 0.891 94 R CB 2.427 32.722 30.300 -0.008 0.000 1.188 94 R HN 0.587 nan 8.270 nan 0.000 0.450 95 T N 0.091 114.235 114.554 -0.683 0.000 2.864 95 T HA 0.817 5.167 4.350 -0.000 0.000 0.299 95 T C -1.698 172.826 174.700 -0.293 0.000 1.166 95 T CA -0.423 61.228 62.100 -0.748 0.000 1.007 95 T CB 1.938 70.500 68.868 -0.509 0.000 1.219 95 T HN 0.735 nan 8.240 nan 0.000 0.506 96 A N 1.266 124.102 122.820 0.027 0.000 2.606 96 A HA 0.806 5.126 4.320 -0.000 0.000 0.293 96 A C -0.353 177.406 177.584 0.292 0.000 1.082 96 A CA -0.605 51.598 52.037 0.278 0.000 0.685 96 A CB 1.394 20.688 19.000 0.490 0.000 1.284 96 A HN 1.085 nan 8.150 nan 0.000 0.408 97 T N -0.254 114.481 114.554 0.301 0.000 2.771 97 T HA 0.688 5.038 4.350 -0.000 0.000 0.281 97 T C 0.239 175.074 174.700 0.224 0.000 0.982 97 T CA 0.181 62.426 62.100 0.241 0.000 0.978 97 T CB 0.912 69.902 68.868 0.203 0.000 0.930 97 T HN 1.353 nan 8.240 nan 0.000 0.447 98 T N 0.097 114.754 114.554 0.172 0.000 2.870 98 T HA 0.552 4.902 4.350 -0.000 0.000 0.277 98 T C 0.536 175.344 174.700 0.180 0.000 1.000 98 T CA -0.983 61.251 62.100 0.224 0.000 0.982 98 T CB 0.756 69.730 68.868 0.177 0.000 1.249 98 T HN 0.376 nan 8.240 nan 0.000 0.589 99 F N 0.536 120.556 119.950 0.116 0.000 2.367 99 F HA 0.061 4.588 4.527 -0.001 0.000 0.298 99 F C 2.220 178.060 175.800 0.066 0.000 1.094 99 F CA 0.687 58.739 58.000 0.087 0.000 1.409 99 F CB 0.009 39.061 39.000 0.087 0.000 1.064 99 F HN 0.536 nan 8.300 nan 0.000 0.528 100 D N 0.064 120.608 120.400 0.240 0.000 2.137 100 D HA 0.044 4.684 4.640 -0.000 0.000 0.202 100 D C 0.830 177.193 176.300 0.105 0.000 0.970 100 D CA 0.972 55.062 54.000 0.149 0.000 0.837 100 D CB -0.047 40.829 40.800 0.126 0.000 0.981 100 D HN 0.118 nan 8.370 nan 0.000 0.475 101 A N 0.426 123.309 122.820 0.105 0.000 2.545 101 A HA 0.539 4.858 4.320 -0.000 0.000 0.300 101 A C 0.883 178.505 177.584 0.063 0.000 1.252 101 A CA -0.449 51.634 52.037 0.078 0.000 0.753 101 A CB 1.131 20.189 19.000 0.096 0.000 1.144 101 A HN 0.069 nan 8.150 nan 0.000 0.457 102 G N 0.739 109.547 108.800 0.013 0.000 3.155 102 G HA2 0.244 4.204 3.960 -0.000 0.000 0.213 102 G HA3 0.244 4.204 3.960 -0.000 0.000 0.213 102 G C 0.283 175.166 174.900 -0.028 0.000 1.196 102 G CA 0.362 45.445 45.100 -0.029 0.000 0.846 102 G HN 0.675 nan 8.290 nan 0.000 0.516 103 E N 0.686 120.884 120.200 -0.003 0.000 2.234 103 E HA 0.367 4.717 4.350 -0.000 0.000 0.266 103 E C -0.243 176.372 176.600 0.025 0.000 0.877 103 E CA -1.317 55.042 56.400 -0.067 0.000 0.758 103 E CB 1.260 30.895 29.700 -0.108 0.000 1.170 103 E HN 0.314 nan 8.360 nan 0.000 0.415 104 W N 3.282 124.580 121.300 -0.003 0.000 2.381 104 W HA 0.526 5.186 4.660 -0.000 0.000 0.329 104 W C -0.768 175.725 176.519 -0.042 0.000 1.157 104 W CA -0.726 56.608 57.345 -0.019 0.000 1.240 104 W CB 0.572 30.010 29.460 -0.036 0.000 1.199 104 W HN 0.470 nan 8.180 nan 0.000 0.579 105 T N 0.606 115.294 114.554 0.224 0.000 2.907 105 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 105 T C -1.464 173.268 174.700 0.053 0.000 1.043 105 T CA -0.874 61.256 62.100 0.051 0.000 1.003 105 T CB 2.309 71.166 68.868 -0.018 0.000 1.084 105 T HN 0.483 nan 8.240 nan 0.000 0.483 106 L N 1.720 122.905 121.223 -0.063 0.000 2.493 106 L HA 0.467 4.807 4.340 -0.000 0.000 0.265 106 L C -1.408 175.331 176.870 -0.218 0.000 0.954 106 L CA -0.453 54.348 54.840 -0.064 0.000 0.844 106 L CB 2.024 44.154 42.059 0.118 0.000 1.302 106 L HN 0.848 nan 8.230 nan 0.000 0.405 107 H N 3.218 122.324 119.070 0.060 0.000 2.638 107 H HA 0.603 5.159 4.556 -0.000 0.000 0.317 107 H C -0.627 174.753 175.328 0.086 0.000 1.006 107 H CA -0.273 55.827 56.048 0.087 0.000 1.222 107 H CB 1.912 31.728 29.762 0.091 0.000 1.419 107 H HN 0.633 nan 8.280 nan 0.000 0.489 108 T N 1.540 116.196 114.554 0.169 0.000 2.645 108 T HA 0.460 4.809 4.350 -0.000 0.000 0.300 108 T C -0.884 173.814 174.700 -0.003 0.000 1.210 108 T CA -0.469 61.718 62.100 0.145 0.000 1.034 108 T CB 1.155 70.125 68.868 0.171 0.000 1.537 108 T HN 0.346 nan 8.240 nan 0.000 0.492 109 V N 0.135 119.993 119.914 -0.093 0.000 2.994 109 V HA 0.725 4.845 4.120 -0.000 0.000 0.318 109 V C -0.137 175.808 176.094 -0.249 0.000 1.085 109 V CA -1.085 61.038 62.300 -0.297 0.000 0.998 109 V CB 1.417 32.917 31.823 -0.538 0.000 1.063 109 V HN 0.945 nan 8.190 nan 0.000 0.447 110 K N 3.693 123.916 120.400 -0.294 0.000 2.383 110 K HA 0.360 4.680 4.320 -0.000 0.000 0.286 110 K C -2.259 174.113 176.600 -0.379 0.000 1.051 110 K CA -1.613 54.426 56.287 -0.412 0.000 0.974 110 K CB 0.693 32.897 32.500 -0.494 0.000 0.968 110 K HN 0.699 nan 8.250 nan 0.000 0.475 111 P HA 0.022 nan 4.420 nan 0.000 0.269 111 P C -0.131 176.993 177.300 -0.293 0.000 1.215 111 P CA -0.267 62.637 63.100 -0.327 0.000 0.780 111 P CB 0.886 32.411 31.700 -0.293 0.000 0.898 112 G N 0.889 109.506 108.800 -0.305 0.000 2.547 112 G HA2 0.385 4.345 3.960 -0.000 0.000 0.291 112 G HA3 0.385 4.345 3.960 -0.000 0.000 0.291 112 G C -0.510 174.278 174.900 -0.186 0.000 1.211 112 G CA -0.662 44.303 45.100 -0.226 0.000 0.950 112 G HN 0.363 nan 8.290 nan 0.000 0.504 113 V N 0.445 120.293 119.914 -0.111 0.000 2.508 113 V HA 0.326 4.446 4.120 -0.000 0.000 0.281 113 V C 0.646 176.713 176.094 -0.045 0.000 1.041 113 V CA -0.229 62.042 62.300 -0.048 0.000 1.016 113 V CB 0.614 32.429 31.823 -0.014 0.000 0.984 113 V HN 0.649 nan 8.190 nan 0.000 0.478 114 V N 2.653 122.569 119.914 0.004 0.000 2.815 114 V HA 0.723 4.843 4.120 -0.000 0.000 0.314 114 V C -0.301 175.842 176.094 0.083 0.000 1.064 114 V CA -1.162 61.165 62.300 0.044 0.000 0.952 114 V CB 2.104 33.988 31.823 0.101 0.000 1.020 114 V HN 0.690 nan 8.190 nan 0.000 0.439 115 N N 2.650 121.391 118.700 0.069 0.000 2.495 115 N HA 0.407 5.146 4.740 -0.000 0.000 0.280 115 N C -0.102 175.441 175.510 0.054 0.000 1.168 115 N CA -0.482 52.600 53.050 0.053 0.000 0.978 115 N CB 0.845 39.353 38.487 0.034 0.000 1.191 115 N HN 1.022 nan 8.380 nan 0.000 0.497 116 N N -0.526 118.191 118.700 0.029 0.000 2.443 116 N HA 0.273 5.013 4.740 -0.000 0.000 0.294 116 N C 0.659 176.171 175.510 0.003 0.000 1.289 116 N CA -0.299 52.755 53.050 0.007 0.000 0.966 116 N CB -0.380 38.097 38.487 -0.016 0.000 1.122 116 N HN 0.397 nan 8.380 nan 0.000 0.569 117 A N -0.933 121.881 122.820 -0.011 0.000 1.969 117 A HA 0.132 4.451 4.320 -0.000 0.000 0.218 117 A C 1.971 179.554 177.584 -0.002 0.000 1.169 117 A CA 1.894 53.927 52.037 -0.007 0.000 0.635 117 A CB -1.302 17.689 19.000 -0.015 0.000 0.810 117 A HN 0.843 nan 8.150 nan 0.000 0.445 118 A N -2.045 120.773 122.820 -0.003 0.000 2.251 118 A HA 0.421 4.741 4.320 -0.000 0.000 0.209 118 A C 1.789 179.375 177.584 0.003 0.000 1.187 118 A CA 1.174 53.211 52.037 -0.001 0.000 0.823 118 A CB -0.802 18.196 19.000 -0.003 0.000 0.846 118 A HN 1.812 nan 8.150 nan 0.000 0.486 119 G N -1.649 107.155 108.800 0.006 0.000 2.195 119 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 119 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 119 G C 0.235 175.141 174.900 0.011 0.000 0.984 119 G CA 0.112 45.218 45.100 0.010 0.000 0.633 119 G HN 0.787 nan 8.290 nan 0.000 0.525 120 V N 3.758 123.677 119.914 0.008 0.000 2.508 120 V HA 0.384 4.504 4.120 -0.000 0.000 0.281 120 V C -1.083 175.022 176.094 0.017 0.000 1.041 120 V CA -1.031 61.274 62.300 0.009 0.000 1.016 120 V CB 1.150 32.975 31.823 0.004 0.000 0.984 120 V HN 0.277 nan 8.190 nan 0.000 0.478 121 P HA 0.194 nan 4.420 nan 0.000 0.271 121 P C -0.678 176.652 177.300 0.051 0.000 1.216 121 P CA -0.105 63.017 63.100 0.036 0.000 0.776 121 P CB 0.786 32.503 31.700 0.029 0.000 0.881 122 M N 1.791 121.440 119.600 0.082 0.000 2.478 122 M HA 0.508 4.988 4.480 -0.000 0.000 0.327 122 M C 0.655 177.065 176.300 0.185 0.000 1.187 122 M CA -0.887 54.483 55.300 0.118 0.000 1.022 122 M CB 1.871 34.539 32.600 0.112 0.000 1.629 122 M HN 0.320 nan 8.290 nan 0.000 0.461 123 A N 2.923 125.897 122.820 0.256 0.000 2.386 123 A HA 0.456 4.776 4.320 -0.000 0.000 0.248 123 A C -2.300 175.492 177.584 0.346 0.000 1.082 123 A CA -1.238 50.977 52.037 0.297 0.000 0.789 123 A CB -0.737 18.482 19.000 0.364 0.000 1.025 123 A HN 0.498 nan 8.150 nan 0.000 0.490 124 P HA 0.072 nan 4.420 nan 0.000 0.261 124 P C -0.833 176.531 177.300 0.107 0.000 1.203 124 P CA 0.972 64.152 63.100 0.133 0.000 0.767 124 P CB 0.028 31.787 31.700 0.100 0.000 0.785 125 H N 2.612 121.576 119.070 -0.176 0.000 2.928 125 H HA 0.595 5.150 4.556 -0.000 0.000 0.371 125 H C -1.144 174.019 175.328 -0.275 0.000 1.186 125 H CA -1.331 54.427 56.048 -0.482 0.000 1.134 125 H CB 1.405 30.682 29.762 -0.808 0.000 1.824 125 H HN 0.210 nan 8.280 nan 0.000 0.554 126 I N 2.359 122.759 120.570 -0.283 0.000 2.410 126 I HA 0.136 4.306 4.170 -0.000 0.000 0.286 126 I C -0.392 175.704 176.117 -0.034 0.000 1.009 126 I CA -0.755 60.453 61.300 -0.153 0.000 1.111 126 I CB 1.472 39.377 38.000 -0.158 0.000 1.262 126 I HN 0.411 nan 8.210 nan 0.000 0.443 127 N N 7.838 126.616 118.700 0.130 0.000 2.430 127 N HA 0.434 5.174 4.740 -0.000 0.000 0.265 127 N C -0.634 175.008 175.510 0.220 0.000 1.100 127 N CA 0.054 53.248 53.050 0.240 0.000 0.961 127 N CB 1.804 40.505 38.487 0.358 0.000 1.075 127 N HN 0.440 nan 8.380 nan 0.000 0.478 128 I N 0.859 121.560 120.570 0.218 0.000 2.530 128 I HA 0.229 4.398 4.170 -0.000 0.000 0.297 128 I C 0.002 176.251 176.117 0.220 0.000 1.011 128 I CA -0.570 60.819 61.300 0.149 0.000 1.107 128 I CB 1.762 39.815 38.000 0.088 0.000 1.285 128 I HN 0.235 nan 8.210 nan 0.000 0.436 129 S N 5.723 121.490 115.700 0.112 0.000 2.659 129 S HA 0.488 4.957 4.470 -0.000 0.000 0.312 129 S C -0.845 173.648 174.600 -0.178 0.000 1.114 129 S CA -0.427 57.773 58.200 -0.000 0.000 1.063 129 S CB 1.466 64.726 63.200 0.100 0.000 0.996 129 S HN 0.372 nan 8.310 nan 0.000 0.478 130 L N 4.613 125.660 121.223 -0.292 0.000 2.282 130 L HA 0.730 5.069 4.340 -0.000 0.000 0.288 130 L C -1.704 174.954 176.870 -0.353 0.000 1.033 130 L CA -0.050 54.658 54.840 -0.221 0.000 0.807 130 L CB -0.001 41.988 42.059 -0.117 0.000 1.209 130 L HN 0.499 nan 8.230 nan 0.000 0.423 131 F N 4.414 124.395 119.950 0.053 0.000 2.551 131 F HA 0.915 5.441 4.527 -0.001 0.000 0.316 131 F C 0.282 176.147 175.800 0.108 0.000 1.089 131 F CA -0.111 57.959 58.000 0.116 0.000 0.915 131 F CB 2.028 41.191 39.000 0.270 0.000 1.186 131 F HN 0.731 nan 8.300 nan 0.000 0.456 132 A N 1.782 124.739 122.820 0.229 0.000 2.490 132 A HA 0.616 4.936 4.320 -0.000 0.000 0.292 132 A C -1.289 176.321 177.584 0.042 0.000 1.047 132 A CA -1.261 50.844 52.037 0.114 0.000 0.632 132 A CB 1.151 20.198 19.000 0.079 0.000 1.323 132 A HN 0.861 nan 8.150 nan 0.000 0.448 133 R N 0.236 120.733 120.500 -0.006 0.000 2.491 133 R HA 0.507 4.847 4.340 -0.000 0.000 0.283 133 R C 0.910 177.199 176.300 -0.019 0.000 1.072 133 R CA 0.721 56.801 56.100 -0.033 0.000 1.048 133 R CB 0.433 30.689 30.300 -0.074 0.000 0.983 133 R HN 2.538 nan 8.270 nan 0.000 0.450 134 G N 2.758 111.545 108.800 -0.022 0.000 2.234 134 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.235 134 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.235 134 G C 0.129 175.008 174.900 -0.035 0.000 0.997 134 G CA 0.058 45.144 45.100 -0.024 0.000 0.623 134 G HN 0.588 nan 8.290 nan 0.000 0.514 135 I N 2.281 122.831 120.570 -0.033 0.000 2.307 135 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 135 I C 1.072 177.166 176.117 -0.038 0.000 1.054 135 I CA -0.892 60.371 61.300 -0.063 0.000 1.218 135 I CB 1.054 39.005 38.000 -0.082 0.000 1.398 135 I HN -0.031 nan 8.210 nan 0.000 0.475 136 N N 5.104 123.772 118.700 -0.053 0.000 2.120 136 N HA -0.001 4.739 4.740 -0.000 0.000 0.188 136 N C 0.340 175.834 175.510 -0.026 0.000 1.024 136 N CA 1.346 54.376 53.050 -0.033 0.000 0.852 136 N CB 0.505 38.966 38.487 -0.043 0.000 1.003 136 N HN 0.532 nan 8.380 nan 0.000 0.424 137 I N 1.398 121.916 120.570 -0.087 0.000 2.533 137 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 137 I C -0.317 175.639 176.117 -0.268 0.000 1.056 137 I CA -0.929 60.291 61.300 -0.132 0.000 1.057 137 I CB 1.405 39.291 38.000 -0.191 0.000 1.240 137 I HN 0.151 nan 8.210 nan 0.000 0.423 138 H N 6.712 125.568 119.070 -0.357 0.000 3.016 138 H HA 0.138 4.694 4.556 -0.001 0.000 0.345 138 H C -1.295 173.627 175.328 -0.676 0.000 1.066 138 H CA -0.159 55.490 56.048 -0.665 0.000 1.390 138 H CB 0.372 29.404 29.762 -1.217 0.000 1.344 138 H HN 0.485 nan 8.280 nan 0.000 0.605 139 L N 3.748 124.621 121.223 -0.583 0.000 2.275 139 L HA 0.185 4.525 4.340 -0.000 0.000 0.288 139 L C 0.321 177.023 176.870 -0.280 0.000 1.046 139 L CA -0.566 53.945 54.840 -0.548 0.000 0.805 139 L CB 0.791 42.335 42.059 -0.858 0.000 1.193 139 L HN 0.558 nan 8.230 nan 0.000 0.426 140 H N 1.873 120.957 119.070 0.023 0.000 2.552 140 H HA 0.385 4.940 4.556 -0.001 0.000 0.311 140 H C -0.211 175.388 175.328 0.451 0.000 1.071 140 H CA -0.041 56.154 56.048 0.246 0.000 1.307 140 H CB 1.967 31.848 29.762 0.199 0.000 1.416 140 H HN 0.505 nan 8.280 nan 0.000 0.464 141 T N 2.714 117.619 114.554 0.584 0.000 2.838 141 T HA 0.557 4.906 4.350 -0.000 0.000 0.292 141 T C -0.620 174.388 174.700 0.513 0.000 1.113 141 T CA -0.765 61.632 62.100 0.495 0.000 1.008 141 T CB 1.890 70.956 68.868 0.331 0.000 1.259 141 T HN 0.604 nan 8.240 nan 0.000 0.520 142 R N 1.004 121.794 120.500 0.483 0.000 2.750 142 R HA 0.644 4.983 4.340 -0.000 0.000 0.281 142 R C -1.316 174.930 176.300 -0.090 0.000 0.972 142 R CA -0.834 55.393 56.100 0.212 0.000 0.912 142 R CB 2.042 32.483 30.300 0.235 0.000 1.187 142 R HN 0.514 nan 8.270 nan 0.000 0.464 143 L N 3.106 124.042 121.223 -0.478 0.000 2.305 143 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 143 L C -1.497 174.819 176.870 -0.923 0.000 1.013 143 L CA -0.533 53.745 54.840 -0.937 0.000 0.819 143 L CB 0.634 42.056 42.059 -1.061 0.000 1.227 143 L HN 0.578 nan 8.230 nan 0.000 0.417 144 Y N 3.455 123.360 120.300 -0.659 0.000 2.567 144 Y HA 0.536 5.086 4.550 -0.001 0.000 0.333 144 Y C -0.585 174.863 175.900 -0.754 0.000 1.106 144 Y CA -0.364 57.393 58.100 -0.572 0.000 1.157 144 Y CB 1.767 40.114 38.460 -0.190 0.000 1.277 144 Y HN 0.354 nan 8.280 nan 0.000 0.490 145 F N 0.850 120.810 119.950 0.018 0.000 2.443 145 F HA 0.219 4.746 4.527 -0.000 0.000 0.335 145 F C 0.968 176.821 175.800 0.090 0.000 1.104 145 F CA -1.026 56.927 58.000 -0.078 0.000 1.013 145 F CB 1.069 39.896 39.000 -0.288 0.000 1.136 145 F HN 0.562 nan 8.300 nan 0.000 0.470 146 D N 0.042 120.642 120.400 0.333 0.000 2.264 146 D HA -0.180 4.460 4.640 -0.000 0.000 0.208 146 D C 0.837 177.264 176.300 0.212 0.000 0.966 146 D CA 1.000 55.144 54.000 0.240 0.000 0.864 146 D CB -0.554 40.371 40.800 0.209 0.000 0.933 146 D HN 0.576 nan 8.370 nan 0.000 0.499 147 D N -0.050 120.511 120.400 0.268 0.000 2.325 147 D HA -0.038 4.602 4.640 -0.000 0.000 0.234 147 D C 0.370 176.753 176.300 0.139 0.000 1.122 147 D CA 0.018 54.126 54.000 0.180 0.000 0.850 147 D CB -0.178 40.730 40.800 0.180 0.000 0.921 147 D HN 0.144 nan 8.370 nan 0.000 0.513 148 E N -0.002 120.293 120.200 0.159 0.000 2.995 148 E HA 0.295 4.645 4.350 -0.000 0.000 0.203 148 E C 1.127 177.789 176.600 0.105 0.000 0.980 148 E CA -0.238 56.239 56.400 0.128 0.000 1.172 148 E CB 0.979 30.785 29.700 0.176 0.000 1.088 148 E HN 0.282 nan 8.360 nan 0.000 0.463 149 A N 0.699 123.569 122.820 0.084 0.000 1.958 149 A HA -0.287 4.033 4.320 -0.000 0.000 0.221 149 A C 2.108 179.713 177.584 0.035 0.000 1.178 149 A CA 1.545 53.614 52.037 0.054 0.000 0.642 149 A CB -0.198 18.829 19.000 0.046 0.000 0.816 149 A HN 0.238 nan 8.150 nan 0.000 0.453 150 Q N -1.212 118.610 119.800 0.036 0.000 2.079 150 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 150 Q C 2.444 178.460 176.000 0.026 0.000 0.974 150 Q CA 1.271 57.089 55.803 0.025 0.000 0.840 150 Q CB -0.291 28.461 28.738 0.023 0.000 0.898 150 Q HN 0.709 nan 8.270 nan 0.000 0.430 151 A N 1.066 123.912 122.820 0.043 0.000 1.929 151 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 151 A C 1.670 179.283 177.584 0.048 0.000 1.176 151 A CA 1.171 53.240 52.037 0.054 0.000 0.628 151 A CB -0.320 18.729 19.000 0.081 0.000 0.816 151 A HN 0.276 nan 8.150 nan 0.000 0.444 152 N N 0.735 119.459 118.700 0.039 0.000 2.223 152 N HA -0.075 4.665 4.740 -0.000 0.000 0.185 152 N C 1.656 177.119 175.510 -0.078 0.000 1.016 152 N CA 1.413 54.439 53.050 -0.041 0.000 0.863 152 N CB -0.453 38.008 38.487 -0.044 0.000 0.983 152 N HN 0.476 nan 8.380 nan 0.000 0.429 153 A N 0.482 123.281 122.820 -0.034 0.000 2.119 153 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 153 A C 1.878 179.446 177.584 -0.028 0.000 1.152 153 A CA 0.943 52.960 52.037 -0.033 0.000 0.708 153 A CB 0.101 19.092 19.000 -0.015 0.000 0.805 153 A HN 0.022 nan 8.150 nan 0.000 0.460 154 K N -1.027 119.364 120.400 -0.016 0.000 2.352 154 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 154 K C 0.517 177.112 176.600 -0.010 0.000 1.038 154 K CA 0.012 56.294 56.287 -0.008 0.000 1.023 154 K CB -1.003 31.500 32.500 0.005 0.000 0.840 154 K HN 0.399 nan 8.250 nan 0.000 0.519 155 C N 5.596 124.886 119.300 -0.017 0.000 2.519 155 C HA 0.037 4.496 4.460 -0.000 0.000 0.402 155 C C -0.624 174.347 174.990 -0.033 0.000 1.475 155 C CA -1.357 57.654 59.018 -0.012 0.000 1.504 155 C CB 0.143 27.871 27.740 -0.020 0.000 2.454 155 C HN 0.299 nan 8.230 nan 0.000 0.615 156 P HA -0.088 nan 4.420 nan 0.000 0.222 156 P C 1.415 178.689 177.300 -0.044 0.000 1.147 156 P CA 1.356 64.439 63.100 -0.029 0.000 0.790 156 P CB 0.123 31.809 31.700 -0.023 0.000 0.780 157 V N -0.148 119.728 119.914 -0.063 0.000 2.379 157 V HA -0.123 3.997 4.120 -0.000 0.000 0.243 157 V C 2.559 178.627 176.094 -0.044 0.000 1.035 157 V CA 1.032 63.276 62.300 -0.095 0.000 1.035 157 V CB -1.109 30.607 31.823 -0.178 0.000 0.673 157 V HN 0.007 nan 8.190 nan 0.000 0.457 158 L N 0.646 121.822 121.223 -0.079 0.000 2.201 158 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 158 L C 1.922 178.753 176.870 -0.064 0.000 1.105 158 L CA 1.689 56.454 54.840 -0.126 0.000 0.775 158 L CB -0.921 40.910 42.059 -0.379 0.000 0.913 158 L HN 0.331 nan 8.230 nan 0.000 0.440 159 N N -0.987 117.683 118.700 -0.050 0.000 2.461 159 N HA 0.016 4.756 4.740 -0.000 0.000 0.188 159 N C 1.563 177.071 175.510 -0.004 0.000 1.134 159 N CA 0.355 53.388 53.050 -0.028 0.000 0.878 159 N CB 0.268 38.738 38.487 -0.028 0.000 0.972 159 N HN 0.391 nan 8.380 nan 0.000 0.456 160 L N 0.491 121.722 121.223 0.014 0.000 2.446 160 L HA 0.194 4.534 4.340 -0.000 0.000 0.219 160 L C 0.490 177.394 176.870 0.058 0.000 1.116 160 L CA 0.235 55.097 54.840 0.036 0.000 0.844 160 L CB 0.158 42.243 42.059 0.043 0.000 0.970 160 L HN -0.006 nan 8.230 nan 0.000 0.457 161 I N 0.251 120.859 120.570 0.063 0.000 2.363 161 I HA -0.033 4.136 4.170 -0.000 0.000 0.292 161 I C 1.297 177.427 176.117 0.022 0.000 1.075 161 I CA 0.005 61.339 61.300 0.056 0.000 1.333 161 I CB 0.903 38.935 38.000 0.054 0.000 1.415 161 I HN 0.157 nan 8.210 nan 0.000 0.502 162 E N 4.169 124.381 120.200 0.019 0.000 2.048 162 E HA -0.205 4.144 4.350 -0.000 0.000 0.202 162 E C 0.304 176.904 176.600 -0.001 0.000 1.021 162 E CA 1.211 57.616 56.400 0.008 0.000 0.825 162 E CB 0.093 29.799 29.700 0.009 0.000 0.756 162 E HN 0.569 nan 8.360 nan 0.000 0.454 163 Q N 0.439 120.236 119.800 -0.005 0.000 2.296 163 Q HA 0.090 4.430 4.340 -0.000 0.000 0.257 163 Q C -1.762 174.228 176.000 -0.016 0.000 0.942 163 Q CA -1.733 54.063 55.803 -0.011 0.000 0.939 163 Q CB 1.068 29.797 28.738 -0.014 0.000 1.198 163 Q HN 0.149 nan 8.270 nan 0.000 0.429 164 P HA -0.168 nan 4.420 nan 0.000 0.223 164 P C 0.474 177.760 177.300 -0.024 0.000 1.144 164 P CA 1.117 64.204 63.100 -0.022 0.000 0.783 164 P CB 0.644 32.333 31.700 -0.019 0.000 0.771 165 Q N -0.303 119.483 119.800 -0.023 0.000 2.172 165 Q HA -0.004 4.335 4.340 -0.000 0.000 0.200 165 Q C 2.360 178.341 176.000 -0.033 0.000 0.964 165 Q CA 1.191 56.979 55.803 -0.025 0.000 0.855 165 Q CB -0.437 28.286 28.738 -0.025 0.000 0.918 165 Q HN 0.283 nan 8.270 nan 0.000 0.444 166 R N -0.079 120.399 120.500 -0.037 0.000 2.193 166 R HA 0.087 4.427 4.340 -0.000 0.000 0.213 166 R C 1.913 178.184 176.300 -0.049 0.000 1.055 166 R CA 0.481 56.550 56.100 -0.052 0.000 0.995 166 R CB 0.045 30.311 30.300 -0.057 0.000 0.893 166 R HN 0.197 nan 8.270 nan 0.000 0.459 167 R N 0.887 121.365 120.500 -0.038 0.000 2.115 167 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 167 R C 1.674 177.957 176.300 -0.028 0.000 1.111 167 R CA 1.052 57.127 56.100 -0.042 0.000 0.976 167 R CB -0.035 30.228 30.300 -0.061 0.000 0.870 167 R HN 0.324 nan 8.270 nan 0.000 0.445 168 E N -0.048 120.141 120.200 -0.018 0.000 2.338 168 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 168 E C 1.703 178.323 176.600 0.034 0.000 1.007 168 E CA 1.505 57.909 56.400 0.007 0.000 0.849 168 E CB 0.042 29.742 29.700 -0.001 0.000 0.774 168 E HN 0.437 nan 8.360 nan 0.000 0.506 169 T N -1.360 113.201 114.554 0.011 0.000 3.055 169 T HA 0.005 4.355 4.350 -0.000 0.000 0.265 169 T C 1.673 176.455 174.700 0.137 0.000 1.111 169 T CA 0.404 62.507 62.100 0.005 0.000 1.118 169 T CB -0.037 68.778 68.868 -0.089 0.000 0.909 169 T HN 0.089 nan 8.240 nan 0.000 0.501 170 L N -0.057 121.282 121.223 0.193 0.000 2.607 170 L HA 0.466 4.805 4.340 -0.000 0.000 0.228 170 L C 0.418 177.488 176.870 0.333 0.000 1.123 170 L CA -0.063 54.998 54.840 0.369 0.000 0.890 170 L CB -0.008 42.229 42.059 0.297 0.000 1.103 170 L HN 0.254 nan 8.230 nan 0.000 0.468 171 I N 0.993 121.708 120.570 0.242 0.000 2.304 171 I HA 0.253 4.422 4.170 -0.000 0.000 0.291 171 I C 0.580 176.834 176.117 0.228 0.000 1.018 171 I CA -0.294 61.107 61.300 0.168 0.000 1.260 171 I CB 1.348 39.410 38.000 0.104 0.000 1.390 171 I HN -0.043 nan 8.210 nan 0.000 0.475 172 A N 5.528 128.446 122.820 0.162 0.000 2.366 172 A HA 0.609 4.929 4.320 -0.000 0.000 0.272 172 A C 0.378 178.144 177.584 0.302 0.000 1.135 172 A CA -0.556 51.639 52.037 0.263 0.000 0.804 172 A CB 0.246 19.313 19.000 0.112 0.000 1.064 172 A HN 0.724 nan 8.150 nan 0.000 0.499 173 K N 2.683 123.244 120.400 0.267 0.000 2.297 173 K HA 0.378 4.698 4.320 -0.000 0.000 0.286 173 K C 0.218 176.941 176.600 0.204 0.000 1.053 173 K CA -0.356 56.055 56.287 0.207 0.000 0.940 173 K CB 0.285 32.858 32.500 0.122 0.000 1.019 173 K HN 0.884 nan 8.250 nan 0.000 0.475 174 R N 1.224 121.809 120.500 0.141 0.000 2.438 174 R HA 0.479 4.819 4.340 -0.000 0.000 0.287 174 R C -0.050 176.190 176.300 -0.100 0.000 1.077 174 R CA 0.307 56.346 56.100 -0.102 0.000 1.034 174 R CB -0.060 30.145 30.300 -0.158 0.000 0.993 174 R HN 1.009 nan 8.270 nan 0.000 0.459 175 C N 0.393 119.596 119.300 -0.161 0.000 3.316 175 C HA 0.619 5.079 4.460 -0.000 0.000 0.360 175 C C -1.189 173.730 174.990 -0.120 0.000 1.560 175 C CA -1.039 57.920 59.018 -0.100 0.000 1.229 175 C CB 1.664 29.373 27.740 -0.052 0.000 1.823 175 C HN 0.804 nan 8.230 nan 0.000 0.440 176 E N 0.114 120.269 120.200 -0.074 0.000 2.241 176 E HA 0.603 4.953 4.350 -0.000 0.000 0.263 176 E C -1.571 175.007 176.600 -0.037 0.000 0.882 176 E CA -0.426 55.938 56.400 -0.061 0.000 0.769 176 E CB 2.311 31.981 29.700 -0.051 0.000 1.185 176 E HN 0.533 nan 8.360 nan 0.000 0.415 177 V N 4.110 124.008 119.914 -0.027 0.000 2.326 177 V HA 0.141 4.261 4.120 -0.000 0.000 0.281 177 V C -0.248 175.848 176.094 0.003 0.000 1.015 177 V CA -0.631 61.662 62.300 -0.011 0.000 0.823 177 V CB 1.119 32.937 31.823 -0.009 0.000 1.009 177 V HN 0.841 nan 8.190 nan 0.000 0.436 178 D N 4.203 124.605 120.400 0.003 0.000 2.800 178 D HA -0.193 4.446 4.640 -0.000 0.000 0.232 178 D C 1.253 177.556 176.300 0.005 0.000 1.137 178 D CA 1.430 55.435 54.000 0.008 0.000 0.718 178 D CB -1.023 39.789 40.800 0.019 0.000 1.084 178 D HN 1.377 nan 8.370 nan 0.000 0.432 179 G N -0.203 108.595 108.800 -0.003 0.000 2.143 179 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.248 179 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.248 179 G C 0.189 175.086 174.900 -0.005 0.000 0.991 179 G CA 0.857 45.953 45.100 -0.006 0.000 0.689 179 G HN 0.599 nan 8.290 nan 0.000 0.522 180 K N 0.871 121.271 120.400 -0.000 0.000 2.270 180 K HA 0.665 4.984 4.320 -0.000 0.000 0.255 180 K C 0.410 177.002 176.600 -0.013 0.000 0.936 180 K CA -0.289 56.004 56.287 0.010 0.000 0.809 180 K CB 1.023 33.547 32.500 0.039 0.000 1.131 180 K HN 0.008 nan 8.250 nan 0.000 0.427 181 T N 2.552 117.095 114.554 -0.019 0.000 2.853 181 T HA 0.467 4.816 4.350 -0.000 0.000 0.298 181 T C -0.413 174.241 174.700 -0.077 0.000 0.978 181 T CA 0.032 62.085 62.100 -0.079 0.000 1.152 181 T CB 0.633 69.460 68.868 -0.069 0.000 0.914 181 T HN 0.633 nan 8.240 nan 0.000 0.539 182 A N 3.293 126.007 122.820 -0.175 0.000 2.469 182 A HA 0.816 5.136 4.320 -0.000 0.000 0.299 182 A C -1.771 175.666 177.584 -0.244 0.000 1.098 182 A CA -0.878 51.097 52.037 -0.104 0.000 0.737 182 A CB 1.379 20.349 19.000 -0.050 0.000 1.312 182 A HN 0.772 nan 8.150 nan 0.000 0.414 183 Y N -0.149 120.192 120.300 0.068 0.000 2.421 183 Y HA 0.575 5.125 4.550 -0.000 0.000 0.339 183 Y C 0.194 176.131 175.900 0.062 0.000 0.996 183 Y CA -0.424 57.741 58.100 0.108 0.000 1.046 183 Y CB 2.089 40.681 38.460 0.219 0.000 1.226 183 Y HN 0.784 nan 8.280 nan 0.000 0.445 184 R N 3.214 123.838 120.500 0.208 0.000 2.265 184 R HA 0.506 4.846 4.340 -0.000 0.000 0.319 184 R C -1.940 174.501 176.300 0.234 0.000 1.006 184 R CA -0.494 55.672 56.100 0.110 0.000 0.880 184 R CB 0.603 30.928 30.300 0.042 0.000 1.077 184 R HN 0.620 nan 8.270 nan 0.000 0.454 185 F N 4.470 124.414 119.950 -0.010 0.000 2.610 185 F HA 0.334 4.861 4.527 -0.001 0.000 0.355 185 F C -1.225 174.658 175.800 0.139 0.000 1.140 185 F CA -1.140 56.920 58.000 0.100 0.000 1.037 185 F CB 1.106 40.236 39.000 0.217 0.000 1.287 185 F HN 0.490 nan 8.300 nan 0.000 0.457 186 D N 6.611 126.879 120.400 -0.219 0.000 2.232 186 D HA 0.376 5.016 4.640 -0.000 0.000 0.242 186 D C -0.011 176.073 176.300 -0.360 0.000 1.093 186 D CA 0.177 54.088 54.000 -0.149 0.000 0.845 186 D CB 2.017 42.833 40.800 0.027 0.000 1.124 186 D HN 0.408 nan 8.370 nan 0.000 0.467 187 I N 2.522 122.996 120.570 -0.161 0.000 2.336 187 I HA 0.283 4.452 4.170 -0.000 0.000 0.292 187 I C 0.543 176.705 176.117 0.075 0.000 0.991 187 I CA -0.547 60.674 61.300 -0.131 0.000 1.227 187 I CB 1.075 39.093 38.000 0.031 0.000 1.366 187 I HN -0.039 nan 8.210 nan 0.000 0.466 188 R N 6.205 126.726 120.500 0.034 0.000 2.320 188 R HA 0.440 4.780 4.340 -0.000 0.000 0.319 188 R C 0.712 177.113 176.300 0.168 0.000 0.969 188 R CA -0.447 55.713 56.100 0.100 0.000 0.857 188 R CB 1.463 31.763 30.300 0.001 0.000 1.160 188 R HN 0.673 nan 8.270 nan 0.000 0.491 189 I N 0.785 121.493 120.570 0.230 0.000 2.315 189 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 189 I C 0.991 177.235 176.117 0.212 0.000 1.117 189 I CA 1.326 62.794 61.300 0.281 0.000 1.404 189 I CB 0.062 38.121 38.000 0.098 0.000 1.071 189 I HN 0.495 nan 8.210 nan 0.000 0.419 190 Q N -0.161 119.706 119.800 0.112 0.000 2.377 190 Q HA 0.476 4.816 4.340 -0.000 0.000 0.279 190 Q C -0.361 175.652 176.000 0.023 0.000 1.049 190 Q CA 0.117 55.957 55.803 0.062 0.000 0.825 190 Q CB 2.333 31.093 28.738 0.036 0.000 1.401 190 Q HN 0.303 nan 8.270 nan 0.000 0.404 191 G N 2.311 111.114 108.800 0.005 0.000 2.464 191 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 191 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 191 G C -0.874 174.006 174.900 -0.033 0.000 1.186 191 G CA -0.115 44.974 45.100 -0.019 0.000 1.010 191 G HN 0.695 nan 8.290 nan 0.000 0.585 192 E N 1.724 121.894 120.200 -0.050 0.000 2.299 192 E HA 0.415 4.765 4.350 -0.000 0.000 0.272 192 E C 1.212 177.768 176.600 -0.073 0.000 1.043 192 E CA 0.872 57.236 56.400 -0.060 0.000 0.895 192 E CB -0.158 29.501 29.700 -0.068 0.000 1.011 192 E HN 2.345 nan 8.360 nan 0.000 0.432 193 G N 4.171 112.930 108.800 -0.069 0.000 2.176 193 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.252 193 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.252 193 G C 0.102 174.947 174.900 -0.092 0.000 1.024 193 G CA 0.503 45.554 45.100 -0.081 0.000 0.755 193 G HN 0.689 nan 8.290 nan 0.000 0.507 194 E N 1.046 121.200 120.200 -0.078 0.000 2.585 194 E HA 0.241 4.591 4.350 -0.000 0.000 0.252 194 E C 0.743 177.228 176.600 -0.192 0.000 0.981 194 E CA 0.420 56.771 56.400 -0.083 0.000 0.943 194 E CB 0.202 29.884 29.700 -0.031 0.000 0.923 194 E HN 0.266 nan 8.360 nan 0.000 0.486 195 T N 3.443 117.807 114.554 -0.316 0.000 2.928 195 T HA 0.056 4.405 4.350 -0.000 0.000 0.305 195 T C -0.043 174.117 174.700 -0.900 0.000 1.035 195 T CA -0.612 61.144 62.100 -0.574 0.000 1.145 195 T CB 0.850 69.304 68.868 -0.689 0.000 0.963 195 T HN 0.257 nan 8.240 nan 0.000 0.545 196 V N 4.482 124.001 119.914 -0.659 0.000 2.521 196 V HA 0.234 4.353 4.120 -0.000 0.000 0.286 196 V C -0.240 175.284 176.094 -0.951 0.000 1.034 196 V CA 0.095 62.012 62.300 -0.638 0.000 1.045 196 V CB -0.455 31.096 31.823 -0.454 0.000 0.974 196 V HN 0.622 nan 8.190 nan 0.000 0.480 197 F N 4.537 124.247 119.950 -0.401 0.000 2.508 197 F HA 0.706 5.233 4.527 -0.000 0.000 0.325 197 F C -0.129 175.442 175.800 -0.382 0.000 1.090 197 F CA -0.888 56.897 58.000 -0.360 0.000 0.945 197 F CB 1.405 40.309 39.000 -0.160 0.000 1.156 197 F HN 0.260 nan 8.300 nan 0.000 0.463 198 F N 0.584 120.720 119.950 0.310 0.000 2.450 198 F HA 0.495 5.022 4.527 -0.001 0.000 0.328 198 F C -0.168 175.678 175.800 0.076 0.000 1.068 198 F CA -0.969 57.162 58.000 0.219 0.000 1.007 198 F CB 1.060 40.256 39.000 0.327 0.000 1.251 198 F HN 0.262 nan 8.300 nan 0.000 0.492 199 D N 0.872 121.427 120.400 0.259 0.000 2.863 199 D HA 0.530 5.170 4.640 -0.000 0.000 0.245 199 D C -1.260 175.068 176.300 0.046 0.000 1.211 199 D CA -0.243 53.746 54.000 -0.018 0.000 0.888 199 D CB 1.161 41.975 40.800 0.024 0.000 1.483 199 D HN 0.312 nan 8.370 nan 0.000 0.533 200 F N 0.000 119.948 119.950 -0.003 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 200 F CB 0.000 38.936 39.000 -0.106 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574