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 2fak_1_1 DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.754 174.700 0.090 0.000 1.109 -8 T CA 0.000 62.168 62.100 0.113 0.000 1.349 -8 T CB 0.000 68.924 68.868 0.094 0.000 0.612 -7 Q N 1.713 121.593 119.800 0.133 0.000 3.177 -7 Q HA 0.810 5.150 4.340 -0.000 0.000 0.339 -7 Q C -1.621 174.193 176.000 -0.311 0.000 0.912 -7 Q CA -1.282 54.499 55.803 -0.036 0.000 0.818 -7 Q CB 1.656 30.390 28.738 -0.007 0.000 1.448 -7 Q HN 0.622 nan 8.270 nan 0.000 0.489 -6 Q N -0.578 118.931 119.800 -0.485 0.000 2.281 -6 Q HA 0.546 4.886 4.340 -0.000 0.000 0.263 -6 Q C -2.835 172.751 176.000 -0.689 0.000 0.989 -6 Q CA -2.073 53.253 55.803 -0.794 0.000 0.852 -6 Q CB 2.168 30.644 28.738 -0.438 0.000 1.337 -6 Q HN 0.416 nan 8.270 nan 0.000 0.418 -5 P HA 0.025 nan 4.420 nan 0.000 0.267 -5 P C -0.330 176.798 177.300 -0.286 0.000 1.200 -5 P CA -0.150 62.643 63.100 -0.512 0.000 0.772 -5 P CB 1.183 32.569 31.700 -0.522 0.000 0.855 -4 I N 1.449 121.934 120.570 -0.142 0.000 3.818 -4 I HA 0.073 4.243 4.170 -0.000 0.000 0.242 -4 I C 0.799 176.916 176.117 -0.000 0.000 1.111 -4 I CA 0.426 61.659 61.300 -0.111 0.000 1.576 -4 I CB -0.593 37.401 38.000 -0.011 0.000 1.572 -4 I HN 0.029 nan 8.210 nan 0.000 0.450 -3 V N 3.714 123.719 119.914 0.152 0.000 2.406 -3 V HA 0.350 4.470 4.120 -0.000 0.000 0.272 -3 V C 0.127 176.325 176.094 0.174 0.000 1.043 -3 V CA -0.128 62.328 62.300 0.261 0.000 0.915 -3 V CB 0.707 32.741 31.823 0.352 0.000 0.988 -3 V HN 0.584 nan 8.190 nan 0.000 0.466 -2 T N 2.122 116.775 114.554 0.166 0.000 2.908 -2 T HA 0.839 5.189 4.350 -0.000 0.000 0.290 -2 T C 0.084 174.883 174.700 0.165 0.000 1.034 -2 T CA -0.394 61.796 62.100 0.151 0.000 1.010 -2 T CB 2.075 71.019 68.868 0.126 0.000 1.068 -2 T HN 0.774 nan 8.240 nan 0.000 0.481 2 S N 0.254 116.067 115.700 0.188 0.000 2.553 2 S HA 0.346 4.816 4.470 -0.000 0.000 0.293 2 S C -0.379 174.300 174.600 0.132 0.000 1.296 2 S CA -0.115 58.186 58.200 0.168 0.000 1.046 2 S CB 0.205 63.505 63.200 0.166 0.000 0.810 2 S HN 0.628 nan 8.310 nan 0.000 0.505 3 V N 4.034 124.027 119.914 0.132 0.000 2.488 3 V HA 0.409 4.529 4.120 -0.000 0.000 0.293 3 V C -0.229 175.930 176.094 0.108 0.000 1.027 3 V CA -0.657 61.714 62.300 0.119 0.000 0.862 3 V CB 0.897 32.801 31.823 0.136 0.000 1.008 3 V HN 0.766 nan 8.190 nan 0.000 0.428 4 I N 3.115 123.729 120.570 0.074 0.000 2.648 4 I HA 1.042 5.212 4.170 -0.000 0.000 0.304 4 I C 0.039 176.193 176.117 0.061 0.000 1.009 4 I CA -0.237 61.099 61.300 0.060 0.000 1.114 4 I CB 2.343 40.359 38.000 0.027 0.000 1.293 4 I HN 0.634 nan 8.210 nan 0.000 0.449 5 S N 5.232 120.969 115.700 0.061 0.000 2.567 5 S HA 0.827 5.297 4.470 -0.000 0.000 0.270 5 S C -0.812 173.823 174.600 0.057 0.000 1.152 5 S CA -0.889 57.352 58.200 0.067 0.000 0.835 5 S CB 1.557 64.808 63.200 0.084 0.000 1.115 5 S HN 1.213 nan 8.310 nan 0.000 0.459 6 M N -0.042 119.599 119.600 0.068 0.000 2.682 6 M HA 0.668 5.148 4.480 -0.000 0.000 0.272 6 M C -2.218 174.133 176.300 0.086 0.000 1.232 6 M CA -0.902 54.435 55.300 0.061 0.000 0.849 6 M CB 2.069 34.706 32.600 0.061 0.000 1.695 6 M HN 0.804 nan 8.290 nan 0.000 0.481 7 K N 0.742 121.174 120.400 0.054 0.000 2.207 7 K HA 0.743 5.063 4.320 -0.000 0.000 0.255 7 K C -1.669 174.972 176.600 0.069 0.000 0.941 7 K CA -0.666 55.630 56.287 0.015 0.000 0.825 7 K CB 1.646 34.106 32.500 -0.067 0.000 1.119 7 K HN 0.748 nan 8.250 nan 0.000 0.430 8 Y N -1.847 118.453 120.300 0.001 0.000 2.753 8 Y HA 0.340 4.890 4.550 -0.000 0.000 0.324 8 Y C -0.820 175.080 175.900 0.001 0.000 1.147 8 Y CA -1.700 56.400 58.100 0.000 0.000 1.173 8 Y CB -0.195 38.267 38.460 0.003 0.000 1.361 8 Y HN 0.714 nan 8.280 nan 0.000 0.545 9 D N 1.267 121.755 120.400 0.147 0.000 2.518 9 D HA -0.097 4.543 4.640 -0.000 0.000 0.270 9 D C 0.772 177.015 176.300 -0.095 0.000 1.338 9 D CA 0.551 54.573 54.000 0.035 0.000 0.983 9 D CB -0.514 40.354 40.800 0.113 0.000 1.126 9 D HN 0.767 nan 8.370 nan 0.000 0.543 10 N N 1.552 120.237 118.700 -0.025 0.000 1.763 10 N HA -0.291 4.449 4.740 -0.000 0.000 0.220 10 N C 0.513 176.015 175.510 -0.015 0.000 1.280 10 N CA 1.991 55.033 53.050 -0.014 0.000 0.885 10 N CB -0.884 37.599 38.487 -0.007 0.000 1.341 10 N HN 0.602 nan 8.380 nan 0.000 0.667 11 G N -1.632 106.461 108.800 -1.178 0.000 3.247 11 G HA2 0.686 4.646 3.960 -0.000 0.000 0.199 11 G HA3 0.686 4.646 3.960 -0.000 0.000 0.199 11 G C -0.908 173.524 174.900 -0.780 0.000 1.172 11 G CA -0.082 44.563 45.100 -0.758 0.000 0.844 11 G HN 0.808 nan 8.290 nan 0.000 0.619 12 V N -2.217 117.576 119.914 -0.202 0.000 3.007 12 V HA 0.704 4.824 4.120 -0.000 0.000 0.311 12 V C 0.040 176.279 176.094 0.241 0.000 1.120 12 V CA -0.789 61.536 62.300 0.042 0.000 0.980 12 V CB 1.761 33.600 31.823 0.027 0.000 1.033 12 V HN 0.713 nan 8.190 nan 0.000 0.429 13 I N 1.212 121.916 120.570 0.224 0.000 4.033 13 I HA 0.448 4.618 4.170 -0.000 0.000 0.296 13 I C 0.081 176.260 176.117 0.103 0.000 1.210 13 I CA 0.426 61.822 61.300 0.161 0.000 1.341 13 I CB 0.925 39.004 38.000 0.133 0.000 1.369 13 I HN 0.500 nan 8.210 nan 0.000 0.453 14 I N 0.386 120.960 120.570 0.007 0.000 2.913 14 I HA 0.705 4.875 4.170 -0.000 0.000 0.302 14 I C -1.028 175.104 176.117 0.026 0.000 1.246 14 I CA -0.799 60.509 61.300 0.014 0.000 1.010 14 I CB 2.471 40.463 38.000 -0.014 0.000 1.259 14 I HN 0.087 nan 8.210 nan 0.000 0.434 15 A N 3.409 126.263 122.820 0.058 0.000 2.621 15 A HA 0.661 4.981 4.320 -0.000 0.000 0.413 15 A C -1.859 175.774 177.584 0.083 0.000 0.733 15 A CA -0.168 51.917 52.037 0.080 0.000 0.506 15 A CB -0.396 18.659 19.000 0.091 0.000 2.054 15 A HN 1.988 nan 8.150 nan 0.000 0.439 16 A N 0.846 123.744 122.820 0.130 0.000 2.547 16 A HA 0.640 4.960 4.320 -0.000 0.000 0.298 16 A C -0.749 176.946 177.584 0.185 0.000 1.062 16 A CA 0.231 52.343 52.037 0.125 0.000 0.748 16 A CB 0.857 19.933 19.000 0.126 0.000 1.288 16 A HN 2.196 nan 8.150 nan 0.000 0.396 17 D N 2.778 123.273 120.400 0.159 0.000 2.736 17 D HA 0.301 4.941 4.640 -0.000 0.000 0.228 17 D C 1.138 177.546 176.300 0.179 0.000 1.077 17 D CA 1.195 55.320 54.000 0.207 0.000 1.096 17 D CB -0.947 39.944 40.800 0.153 0.000 1.138 17 D HN 1.800 nan 8.370 nan 0.000 0.461 18 T N -1.215 113.371 114.554 0.053 0.000 13.950 18 T HA -0.398 3.952 4.350 -0.000 0.000 0.419 18 T C 0.429 175.158 174.700 0.049 0.000 1.441 18 T CA 0.605 62.734 62.100 0.049 0.000 2.339 18 T CB -1.682 67.220 68.868 0.057 0.000 2.770 18 T HN 0.797 nan 8.240 nan 0.000 0.374 19 L N 3.178 124.491 121.223 0.150 0.000 4.470 19 L HA 0.282 4.622 4.340 -0.000 0.000 0.561 19 L C 0.887 177.863 176.870 0.177 0.000 1.168 19 L CA 1.677 56.610 54.840 0.156 0.000 0.520 19 L CB -0.583 41.562 42.059 0.144 0.000 0.535 19 L HN 1.563 nan 8.230 nan 0.000 1.102 20 G N 4.252 113.179 108.800 0.211 0.000 3.418 20 G HA2 0.528 4.488 3.960 -0.000 0.000 0.325 20 G HA3 0.528 4.488 3.960 -0.000 0.000 0.325 20 G C -0.399 174.644 174.900 0.237 0.000 1.556 20 G CA -0.030 45.231 45.100 0.268 0.000 1.047 20 G HN 0.799 nan 8.290 nan 0.000 0.500 21 S N 0.459 116.269 115.700 0.182 0.000 2.593 21 S HA 0.324 4.794 4.470 -0.000 0.000 0.269 21 S C -0.742 173.981 174.600 0.206 0.000 1.334 21 S CA -0.041 58.248 58.200 0.147 0.000 1.015 21 S CB 1.059 64.331 63.200 0.119 0.000 0.912 21 S HN 0.584 nan 8.310 nan 0.000 0.541 22 Y N 1.026 121.326 120.300 -0.001 0.000 2.592 22 Y HA 0.471 5.021 4.550 0.000 0.000 0.354 22 Y C 0.606 176.500 175.900 -0.011 0.000 1.063 22 Y CA 0.564 58.662 58.100 -0.004 0.000 1.205 22 Y CB -0.339 38.088 38.460 -0.055 0.000 1.106 22 Y HN 0.990 nan 8.280 nan 0.000 0.649 23 G N 1.779 110.528 108.800 -0.086 0.000 2.523 23 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.271 23 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.271 23 G C 0.974 175.877 174.900 0.005 0.000 1.146 23 G CA 0.396 45.443 45.100 -0.089 0.000 0.961 23 G HN 1.109 nan 8.290 nan 0.000 0.549 24 S N -0.253 115.456 115.700 0.016 0.000 2.575 24 S HA 0.494 4.964 4.470 -0.000 0.000 0.215 24 S C 0.853 175.478 174.600 0.042 0.000 0.966 24 S CA 1.077 59.295 58.200 0.031 0.000 0.911 24 S CB 0.445 63.657 63.200 0.020 0.000 0.780 24 S HN 1.475 nan 8.310 nan 0.000 0.514 25 L N 2.780 124.043 121.223 0.067 0.000 2.283 25 L HA 0.436 4.776 4.340 -0.000 0.000 0.287 25 L C -0.162 176.722 176.870 0.024 0.000 1.073 25 L CA -0.475 54.394 54.840 0.049 0.000 0.822 25 L CB 0.297 42.401 42.059 0.075 0.000 1.186 25 L HN 0.243 nan 8.230 nan 0.000 0.436 26 L N 6.407 127.631 121.223 0.003 0.000 2.416 26 L HA 0.165 4.505 4.340 -0.000 0.000 0.243 26 L C 1.702 178.526 176.870 -0.076 0.000 1.373 26 L CA 0.017 54.859 54.840 0.003 0.000 1.227 26 L CB -0.787 41.289 42.059 0.028 0.000 1.428 26 L HN 0.798 nan 8.230 nan 0.000 0.425 27 R N 1.585 121.974 120.500 -0.184 0.000 2.088 27 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 27 R C 0.016 175.952 176.300 -0.606 0.000 1.136 27 R CA 1.501 57.286 56.100 -0.525 0.000 0.926 27 R CB 0.146 29.908 30.300 -0.897 0.000 0.837 27 R HN 0.210 nan 8.270 nan 0.000 0.429 28 F N -0.307 119.667 119.950 0.040 0.000 2.436 28 F HA 0.296 4.823 4.527 0.000 0.000 0.340 28 F C 0.438 176.268 175.800 0.050 0.000 1.113 28 F CA -0.793 57.229 58.000 0.036 0.000 1.022 28 F CB 1.732 40.753 39.000 0.036 0.000 1.128 28 F HN -0.030 nan 8.300 nan 0.000 0.466 29 N N 0.530 119.357 118.700 0.212 0.000 2.184 29 N HA 0.165 4.905 4.740 -0.000 0.000 0.206 29 N C 1.219 176.804 175.510 0.125 0.000 1.151 29 N CA 0.066 53.202 53.050 0.142 0.000 0.878 29 N CB 0.797 39.341 38.487 0.094 0.000 1.014 29 N HN 0.793 nan 8.380 nan 0.000 0.512 30 G N 0.003 108.883 108.800 0.134 0.000 3.805 30 G HA2 0.212 4.172 3.960 -0.000 0.000 0.290 30 G HA3 0.212 4.172 3.960 -0.000 0.000 0.290 30 G C -0.362 174.590 174.900 0.086 0.000 1.077 30 G CA -0.139 45.016 45.100 0.092 0.000 0.852 30 G HN -0.016 nan 8.290 nan 0.000 0.531 31 V N 1.181 121.163 119.914 0.112 0.000 2.427 31 V HA 0.233 4.353 4.120 -0.000 0.000 0.268 31 V C 0.044 176.204 176.094 0.110 0.000 1.046 31 V CA -0.663 61.697 62.300 0.100 0.000 0.970 31 V CB 1.135 33.035 31.823 0.128 0.000 1.001 31 V HN 0.371 nan 8.190 nan 0.000 0.476 32 E N 4.950 125.209 120.200 0.099 0.000 2.167 32 E HA 0.305 4.655 4.350 -0.000 0.000 0.284 32 E C 0.543 177.222 176.600 0.133 0.000 1.016 32 E CA -0.121 56.358 56.400 0.132 0.000 0.817 32 E CB 0.749 30.526 29.700 0.128 0.000 1.080 32 E HN 0.500 nan 8.360 nan 0.000 0.397 33 R N 3.967 124.560 120.500 0.155 0.000 2.509 33 R HA 0.296 4.636 4.340 -0.000 0.000 0.300 33 R C -0.238 176.157 176.300 0.158 0.000 0.985 33 R CA -0.160 56.025 56.100 0.142 0.000 1.092 33 R CB 0.297 30.679 30.300 0.136 0.000 1.237 33 R HN 0.396 nan 8.270 nan 0.000 0.546 34 L N 2.360 123.711 121.223 0.214 0.000 2.294 34 L HA 0.436 4.776 4.340 -0.000 0.000 0.283 34 L C -0.642 176.393 176.870 0.275 0.000 1.015 34 L CA -0.833 54.163 54.840 0.260 0.000 0.831 34 L CB 1.607 43.849 42.059 0.304 0.000 1.217 34 L HN -0.075 nan 8.230 nan 0.000 0.420 35 I N 4.929 125.608 120.570 0.183 0.000 2.307 35 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 35 I C -2.301 173.886 176.117 0.116 0.000 1.021 35 I CA -2.776 58.593 61.300 0.114 0.000 1.224 35 I CB 0.925 38.969 38.000 0.073 0.000 1.376 35 I HN 0.222 nan 8.210 nan 0.000 0.470 36 P HA 0.290 nan 4.420 nan 0.000 0.286 36 P C -0.542 176.772 177.300 0.023 0.000 1.269 36 P CA -0.340 62.806 63.100 0.076 0.000 0.787 36 P CB 1.284 32.996 31.700 0.022 0.000 0.920 37 V N 3.811 123.741 119.914 0.027 0.000 2.325 37 V HA 0.626 4.746 4.120 -0.000 0.000 0.280 37 V C 0.850 176.938 176.094 -0.011 0.000 1.016 37 V CA 0.444 62.743 62.300 -0.001 0.000 0.818 37 V CB 0.260 32.084 31.823 0.001 0.000 1.019 37 V HN 1.006 nan 8.190 nan 0.000 0.434 38 G N 5.444 114.231 108.800 -0.021 0.000 2.512 38 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.254 38 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.254 38 G C 0.053 174.948 174.900 -0.008 0.000 1.199 38 G CA 0.471 45.557 45.100 -0.022 0.000 0.941 38 G HN 1.033 nan 8.290 nan 0.000 0.569 39 D N -0.550 119.847 120.400 -0.005 0.000 2.556 39 D HA 0.151 4.791 4.640 -0.000 0.000 0.237 39 D C 0.880 177.188 176.300 0.014 0.000 1.296 39 D CA 0.711 54.718 54.000 0.011 0.000 0.807 39 D CB -1.035 39.769 40.800 0.007 0.000 1.084 39 D HN 0.850 nan 8.370 nan 0.000 0.510 40 N N -1.070 117.630 118.700 -0.001 0.000 2.143 40 N HA 0.080 4.820 4.740 -0.000 0.000 0.222 40 N C -0.557 174.950 175.510 -0.006 0.000 1.264 40 N CA -0.370 52.674 53.050 -0.009 0.000 0.897 40 N CB 0.837 39.300 38.487 -0.042 0.000 1.092 40 N HN -0.169 nan 8.380 nan 0.000 0.516 41 T N 0.787 115.346 114.554 0.008 0.000 2.912 41 T HA 0.465 4.815 4.350 -0.000 0.000 0.299 41 T C -1.212 173.530 174.700 0.070 0.000 1.052 41 T CA -0.476 61.637 62.100 0.022 0.000 0.996 41 T CB 2.901 71.757 68.868 -0.021 0.000 1.070 41 T HN -0.116 nan 8.240 nan 0.000 0.465 42 V N 2.618 122.593 119.914 0.102 0.000 2.686 42 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 42 V C -0.788 175.390 176.094 0.139 0.000 1.065 42 V CA -0.755 61.629 62.300 0.139 0.000 0.894 42 V CB 2.187 34.108 31.823 0.165 0.000 1.004 42 V HN 0.743 nan 8.190 nan 0.000 0.424 43 V N 3.566 123.562 119.914 0.137 0.000 2.378 43 V HA 0.705 4.825 4.120 -0.000 0.000 0.288 43 V C 0.650 176.823 176.094 0.130 0.000 1.016 43 V CA -0.352 62.026 62.300 0.131 0.000 0.840 43 V CB 1.675 33.561 31.823 0.105 0.000 0.994 43 V HN 0.959 nan 8.190 nan 0.000 0.431 44 G N 5.270 114.148 108.800 0.130 0.000 2.332 44 G HA2 0.744 4.704 3.960 -0.000 0.000 0.310 44 G HA3 0.744 4.704 3.960 -0.000 0.000 0.310 44 G C -0.805 174.159 174.900 0.107 0.000 1.123 44 G CA -0.396 44.779 45.100 0.124 0.000 0.873 44 G HN 0.605 nan 8.290 nan 0.000 0.460 45 I N 1.484 122.116 120.570 0.104 0.000 2.569 45 I HA 0.480 4.650 4.170 -0.000 0.000 0.296 45 I C 0.174 176.354 176.117 0.105 0.000 1.028 45 I CA -0.748 60.604 61.300 0.087 0.000 1.082 45 I CB 2.512 40.558 38.000 0.078 0.000 1.264 45 I HN 0.591 nan 8.210 nan 0.000 0.429 46 S N 2.995 118.757 115.700 0.102 0.000 2.634 46 S HA 1.006 5.476 4.470 -0.000 0.000 0.296 46 S C -0.099 174.584 174.600 0.138 0.000 1.104 46 S CA -0.138 58.140 58.200 0.129 0.000 0.920 46 S CB 2.221 65.508 63.200 0.146 0.000 1.111 46 S HN 1.338 nan 8.310 nan 0.000 0.493 47 G N 1.064 109.966 108.800 0.171 0.000 2.445 47 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.212 47 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.212 47 G C -0.902 174.118 174.900 0.200 0.000 1.217 47 G CA -0.102 45.129 45.100 0.220 0.000 1.002 47 G HN 1.108 nan 8.290 nan 0.000 0.574 48 D N 0.801 121.339 120.400 0.230 0.000 2.434 48 D HA 0.331 4.971 4.640 -0.000 0.000 0.252 48 D C 1.931 178.313 176.300 0.137 0.000 1.185 48 D CA -0.253 53.843 54.000 0.159 0.000 0.886 48 D CB 0.261 41.158 40.800 0.162 0.000 1.148 48 D HN 0.345 nan 8.370 nan 0.000 0.483 49 I N 2.837 123.481 120.570 0.124 0.000 2.439 49 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 49 I C 2.347 178.515 176.117 0.086 0.000 1.139 49 I CA 0.916 62.282 61.300 0.108 0.000 1.438 49 I CB -1.448 36.622 38.000 0.115 0.000 1.085 49 I HN 0.550 nan 8.210 nan 0.000 0.427 50 S N 0.501 116.249 115.700 0.081 0.000 2.383 50 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 50 S C 1.572 176.224 174.600 0.088 0.000 1.026 50 S CA 1.221 59.461 58.200 0.066 0.000 0.981 50 S CB -0.302 62.928 63.200 0.051 0.000 0.818 50 S HN 0.335 nan 8.310 nan 0.000 0.472 51 D N 1.010 121.468 120.400 0.097 0.000 2.183 51 D HA 0.035 4.675 4.640 -0.000 0.000 0.203 51 D C 1.834 178.225 176.300 0.151 0.000 0.969 51 D CA 0.917 54.987 54.000 0.117 0.000 0.842 51 D CB -0.360 40.508 40.800 0.112 0.000 0.957 51 D HN 0.480 nan 8.370 nan 0.000 0.484 52 M N 0.419 120.090 119.600 0.119 0.000 2.067 52 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 52 M C 1.835 178.188 176.300 0.090 0.000 1.069 52 M CA 1.527 56.887 55.300 0.100 0.000 1.117 52 M CB -0.040 32.616 32.600 0.093 0.000 1.334 52 M HN -0.110 nan 8.290 nan 0.000 0.407 53 Q N -1.233 118.617 119.800 0.083 0.000 2.248 53 Q HA -0.283 4.057 4.340 -0.000 0.000 0.208 53 Q C 1.851 177.894 176.000 0.072 0.000 0.984 53 Q CA 2.025 57.864 55.803 0.060 0.000 0.875 53 Q CB -0.519 28.245 28.738 0.044 0.000 0.910 53 Q HN 0.722 nan 8.270 nan 0.000 0.433 54 H N 0.664 119.747 119.070 0.022 0.000 2.363 54 H HA 0.007 4.563 4.556 0.000 0.000 0.301 54 H C 1.801 177.144 175.328 0.024 0.000 1.074 54 H CA 1.296 57.356 56.048 0.021 0.000 1.354 54 H CB 0.044 29.818 29.762 0.021 0.000 1.397 54 H HN 0.112 nan 8.280 nan 0.000 0.516 55 I N 0.414 120.995 120.570 0.018 0.000 2.493 55 I HA -0.181 3.989 4.170 -0.000 0.000 0.254 55 I C 2.239 178.331 176.117 -0.042 0.000 1.160 55 I CA 1.282 62.565 61.300 -0.028 0.000 1.445 55 I CB -0.472 37.551 38.000 0.038 0.000 1.086 55 I HN 0.486 nan 8.210 nan 0.000 0.433 56 E N 1.123 121.310 120.200 -0.021 0.000 2.051 56 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 56 E C 2.372 178.943 176.600 -0.048 0.000 0.991 56 E CA 1.076 57.466 56.400 -0.016 0.000 0.799 56 E CB 0.007 29.707 29.700 -0.000 0.000 0.748 56 E HN 0.310 nan 8.360 nan 0.000 0.449 57 R N 0.459 120.908 120.500 -0.084 0.000 2.096 57 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 57 R C 2.441 178.677 176.300 -0.108 0.000 1.127 57 R CA 0.890 56.932 56.100 -0.095 0.000 0.968 57 R CB -0.147 30.088 30.300 -0.108 0.000 0.861 57 R HN 0.189 nan 8.270 nan 0.000 0.440 58 L N 0.527 121.661 121.223 -0.149 0.000 2.083 58 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 58 L C 2.358 179.226 176.870 -0.004 0.000 1.083 58 L CA 1.170 55.975 54.840 -0.059 0.000 0.752 58 L CB -0.357 41.696 42.059 -0.010 0.000 0.899 58 L HN 0.288 nan 8.230 nan 0.000 0.433 59 L N -0.516 120.706 121.223 -0.003 0.000 2.093 59 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 59 L C 2.589 179.425 176.870 -0.056 0.000 1.085 59 L CA 1.292 56.126 54.840 -0.011 0.000 0.755 59 L CB -0.424 41.641 42.059 0.009 0.000 0.904 59 L HN 0.199 nan 8.230 nan 0.000 0.435 60 K N -0.123 120.243 120.400 -0.057 0.000 2.097 60 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 60 K C 1.607 178.149 176.600 -0.095 0.000 1.050 60 K CA 1.351 57.596 56.287 -0.070 0.000 0.938 60 K CB -0.105 32.360 32.500 -0.059 0.000 0.718 60 K HN 0.273 nan 8.250 nan 0.000 0.442 61 D N 1.044 121.387 120.400 -0.095 0.000 2.183 61 D HA -0.119 4.521 4.640 -0.000 0.000 0.203 61 D C 1.808 178.008 176.300 -0.167 0.000 0.969 61 D CA 0.597 54.528 54.000 -0.116 0.000 0.842 61 D CB -0.077 40.675 40.800 -0.080 0.000 0.957 61 D HN 0.104 nan 8.370 nan 0.000 0.484 62 L N 0.470 121.587 121.223 -0.177 0.000 2.046 62 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 62 L C 2.216 178.965 176.870 -0.202 0.000 1.077 62 L CA 0.810 55.502 54.840 -0.245 0.000 0.747 62 L CB 0.001 41.880 42.059 -0.299 0.000 0.896 62 L HN -0.077 nan 8.230 nan 0.000 0.432 63 V N -0.554 119.264 119.914 -0.159 0.000 2.295 63 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 63 V C 2.528 178.504 176.094 -0.196 0.000 1.049 63 V CA 2.315 64.530 62.300 -0.142 0.000 1.024 63 V CB -0.663 31.098 31.823 -0.104 0.000 0.648 63 V HN 0.500 nan 8.190 nan 0.000 0.447 64 T N -0.631 113.782 114.554 -0.235 0.000 2.684 64 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 64 T C 1.909 176.213 174.700 -0.660 0.000 1.036 64 T CA 1.917 63.799 62.100 -0.363 0.000 1.148 64 T CB -0.225 68.454 68.868 -0.315 0.000 0.863 64 T HN 0.453 nan 8.240 nan 0.000 0.436 65 E N 1.098 120.970 120.200 -0.547 0.000 2.085 65 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 65 E C 2.066 178.468 176.600 -0.330 0.000 0.994 65 E CA 1.065 57.149 56.400 -0.528 0.000 0.801 65 E CB -0.314 29.240 29.700 -0.242 0.000 0.743 65 E HN 0.390 nan 8.360 nan 0.000 0.453 66 N N -0.663 117.898 118.700 -0.232 0.000 2.364 66 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 66 N C 1.279 176.734 175.510 -0.092 0.000 1.022 66 N CA 1.202 54.176 53.050 -0.128 0.000 0.883 66 N CB -0.102 38.325 38.487 -0.099 0.000 0.965 66 N HN 0.214 nan 8.380 nan 0.000 0.438 67 A N -0.848 121.882 122.820 -0.150 0.000 2.067 67 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 67 A C 0.604 178.225 177.584 0.062 0.000 1.156 67 A CA 0.350 52.348 52.037 -0.065 0.000 0.683 67 A CB -0.662 18.281 19.000 -0.095 0.000 0.808 67 A HN 0.372 nan 8.150 nan 0.000 0.455 68 Y N 0.909 121.193 120.300 -0.027 0.000 2.711 68 Y HA 0.046 4.596 4.550 0.000 0.000 0.359 68 Y C 0.999 176.886 175.900 -0.022 0.000 1.199 68 Y CA -0.760 57.325 58.100 -0.024 0.000 1.275 68 Y CB -1.838 36.606 38.460 -0.027 0.000 1.235 68 Y HN 0.271 nan 8.280 nan 0.000 0.472 69 L N -0.834 120.396 121.223 0.012 0.000 4.571 69 L HA -0.326 4.014 4.340 -0.000 0.000 0.547 69 L C 1.074 177.951 176.870 0.012 0.000 0.909 69 L CA 0.564 55.411 54.840 0.012 0.000 0.901 69 L CB -1.535 40.532 42.059 0.014 0.000 1.881 69 L HN 0.377 nan 8.230 nan 0.000 0.984 70 A N -0.290 122.535 122.820 0.008 0.000 2.526 70 A HA 0.414 4.734 4.320 -0.000 0.000 0.287 70 A C 0.988 178.572 177.584 -0.001 0.000 1.232 70 A CA 1.092 53.130 52.037 0.002 0.000 0.900 70 A CB -0.050 18.947 19.000 -0.005 0.000 1.077 70 A HN 0.662 nan 8.150 nan 0.000 0.535 71 A N 2.434 125.287 122.820 0.055 0.000 1.766 71 A HA 0.629 4.949 4.320 -0.000 0.000 0.172 71 A C 1.290 178.916 177.584 0.070 0.000 1.489 71 A CA 0.942 53.000 52.037 0.034 0.000 1.662 71 A CB -1.143 17.858 19.000 0.001 0.000 1.591 71 A HN 2.348 nan 8.150 nan 0.000 0.804 75 E N 2.551 122.469 120.200 -0.470 0.000 2.248 75 E HA 0.326 4.676 4.350 -0.000 0.000 0.272 75 E C -1.915 174.352 176.600 -0.556 0.000 1.008 75 E CA -1.753 54.215 56.400 -0.720 0.000 0.856 75 E CB 1.989 30.830 29.700 -1.433 0.000 1.120 75 E HN 0.246 nan 8.360 nan 0.000 0.397 76 P HA -0.191 nan 4.420 nan 0.000 0.216 76 P C 1.426 178.192 177.300 -0.889 0.000 1.150 76 P CA 1.786 64.538 63.100 -0.579 0.000 0.837 76 P CB 0.224 31.586 31.700 -0.564 0.000 0.786 77 S N -2.147 112.970 115.700 -0.973 0.000 2.399 77 S HA -0.217 4.253 4.470 -0.000 0.000 0.231 77 S C 1.825 176.394 174.600 -0.051 0.000 1.022 77 S CA 1.153 58.980 58.200 -0.621 0.000 0.983 77 S CB -1.682 61.390 63.200 -0.214 0.000 0.803 77 S HN 0.051 nan 8.310 nan 0.000 0.480 78 Y N 1.861 122.092 120.300 -0.114 0.000 2.163 78 Y HA 0.196 4.746 4.550 -0.000 0.000 0.288 78 Y C 2.384 178.293 175.900 0.015 0.000 1.136 78 Y CA -0.432 57.652 58.100 -0.026 0.000 1.147 78 Y CB -1.184 37.244 38.460 -0.054 0.000 0.987 78 Y HN 0.248 nan 8.280 nan 0.000 0.509 79 I N -1.036 119.604 120.570 0.118 0.000 2.208 79 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 79 I C 2.345 178.563 176.117 0.169 0.000 1.097 79 I CA 1.692 63.059 61.300 0.112 0.000 1.363 79 I CB -0.503 37.515 38.000 0.030 0.000 1.051 79 I HN 0.103 nan 8.210 nan 0.000 0.413 80 F N 2.029 121.979 119.950 0.000 0.000 2.084 80 F HA -0.232 4.295 4.527 -0.000 0.000 0.296 80 F C 2.496 178.365 175.800 0.115 0.000 1.111 80 F CA 1.894 59.943 58.000 0.081 0.000 1.224 80 F CB -0.248 38.860 39.000 0.181 0.000 0.991 80 F HN -0.077 nan 8.300 nan 0.000 0.471 81 E N -0.550 119.857 120.200 0.345 0.000 2.171 81 E HA -0.302 4.048 4.350 -0.000 0.000 0.197 81 E C 1.950 178.597 176.600 0.078 0.000 0.997 81 E CA 1.790 58.323 56.400 0.222 0.000 0.810 81 E CB -0.742 29.117 29.700 0.265 0.000 0.738 81 E HN 0.657 nan 8.360 nan 0.000 0.467 82 Y N 0.229 120.514 120.300 -0.025 0.000 2.130 82 Y HA -0.081 4.469 4.550 0.000 0.000 0.287 82 Y C 1.887 177.725 175.900 -0.103 0.000 1.124 82 Y CA 1.720 59.793 58.100 -0.045 0.000 1.118 82 Y CB -0.554 37.892 38.460 -0.023 0.000 0.994 82 Y HN 0.012 nan 8.280 nan 0.000 0.497 83 L N 0.190 121.266 121.223 -0.245 0.000 2.043 83 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 83 L C 2.763 179.384 176.870 -0.415 0.000 1.075 83 L CA 1.440 56.051 54.840 -0.382 0.000 0.752 83 L CB -1.112 40.801 42.059 -0.243 0.000 0.891 83 L HN 0.420 nan 8.230 nan 0.000 0.432 84 A N -0.732 121.781 122.820 -0.512 0.000 1.933 84 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 84 A C 2.349 179.801 177.584 -0.219 0.000 1.175 84 A CA 2.278 54.044 52.037 -0.452 0.000 0.628 84 A CB -0.824 17.831 19.000 -0.574 0.000 0.814 84 A HN 0.386 nan 8.150 nan 0.000 0.444 85 T N -0.317 114.125 114.554 -0.188 0.000 2.708 85 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 85 T C 1.908 176.541 174.700 -0.112 0.000 1.037 85 T CA 1.677 63.720 62.100 -0.094 0.000 1.146 85 T CB -0.420 68.408 68.868 -0.067 0.000 0.865 85 T HN 0.167 nan 8.240 nan 0.000 0.435 86 V N 1.863 121.623 119.914 -0.257 0.000 2.295 86 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 86 V C 2.619 178.627 176.094 -0.144 0.000 1.049 86 V CA 1.377 63.535 62.300 -0.237 0.000 1.024 86 V CB -0.591 31.004 31.823 -0.380 0.000 0.648 86 V HN 0.426 nan 8.190 nan 0.000 0.447 87 M N -0.965 118.543 119.600 -0.153 0.000 2.080 87 M HA -0.221 4.259 4.480 -0.000 0.000 0.260 87 M C 2.240 178.510 176.300 -0.050 0.000 1.068 87 M CA 1.971 57.203 55.300 -0.114 0.000 1.109 87 M CB -1.357 31.154 32.600 -0.149 0.000 1.342 87 M HN 0.485 nan 8.290 nan 0.000 0.405 88 Y N 0.970 121.190 120.300 -0.133 0.000 2.293 88 Y HA -0.232 4.318 4.550 -0.000 0.000 0.291 88 Y C 2.495 178.350 175.900 -0.075 0.000 1.137 88 Y CA 1.605 59.649 58.100 -0.094 0.000 1.202 88 Y CB -0.024 38.391 38.460 -0.075 0.000 0.990 88 Y HN 0.342 nan 8.280 nan 0.000 0.537 89 Q N -0.498 119.261 119.800 -0.070 0.000 2.079 89 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 89 Q C 2.245 178.151 176.000 -0.156 0.000 0.974 89 Q CA 1.102 56.832 55.803 -0.121 0.000 0.840 89 Q CB -0.055 28.652 28.738 -0.051 0.000 0.898 89 Q HN 0.310 nan 8.270 nan 0.000 0.430 90 R N 1.066 121.489 120.500 -0.127 0.000 2.092 90 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 90 R C 0.938 177.157 176.300 -0.135 0.000 1.119 90 R CA 0.752 56.785 56.100 -0.110 0.000 0.970 90 R CB -0.483 29.766 30.300 -0.085 0.000 0.864 90 R HN 0.190 nan 8.270 nan 0.000 0.440 91 R N 1.498 121.887 120.500 -0.184 0.000 2.459 91 R HA 0.076 4.416 4.340 -0.000 0.000 0.301 91 R C 0.272 176.433 176.300 -0.231 0.000 1.286 91 R CA 0.351 56.336 56.100 -0.192 0.000 1.046 91 R CB -0.022 30.161 30.300 -0.195 0.000 1.071 91 R HN -0.153 nan 8.270 nan 0.000 0.512 92 M N 2.247 121.806 119.600 -0.070 0.000 2.626 92 M HA 0.140 4.620 4.480 -0.000 0.000 0.262 92 M C -0.206 176.088 176.300 -0.010 0.000 1.256 92 M CA 0.174 55.451 55.300 -0.037 0.000 0.981 92 M CB -0.863 31.724 32.600 -0.022 0.000 1.492 92 M HN 0.771 nan 8.290 nan 0.000 0.474 93 N N 1.864 120.551 118.700 -0.021 0.000 2.752 93 N HA 0.217 4.957 4.740 -0.000 0.000 0.260 93 N C -2.905 172.603 175.510 -0.004 0.000 1.562 93 N CA -1.066 51.987 53.050 0.005 0.000 0.788 93 N CB 2.064 40.544 38.487 -0.012 0.000 1.192 93 N HN -0.024 nan 8.380 nan 0.000 0.503 94 P HA 0.119 nan 4.420 nan 0.000 0.274 94 P C -0.474 176.853 177.300 0.044 0.000 1.246 94 P CA -0.322 62.765 63.100 -0.022 0.000 0.795 94 P CB 1.670 33.298 31.700 -0.120 0.000 1.006 95 L N 1.990 123.210 121.223 -0.005 0.000 2.270 95 L HA 0.238 4.578 4.340 -0.000 0.000 0.286 95 L C 0.927 177.832 176.870 0.059 0.000 1.059 95 L CA -0.550 54.314 54.840 0.041 0.000 0.839 95 L CB 0.138 42.201 42.059 0.007 0.000 1.221 95 L HN 0.473 nan 8.230 nan 0.000 0.431 96 W N 5.630 126.918 121.300 -0.019 0.000 1.265 96 W HA 0.017 4.677 4.660 -0.000 0.000 0.544 96 W C -0.422 176.099 176.519 0.004 0.000 0.608 96 W CA 0.227 57.568 57.345 -0.005 0.000 2.428 96 W CB -0.249 29.213 29.460 0.003 0.000 1.367 96 W HN 0.658 nan 8.180 nan 0.000 0.180 97 N N 1.007 119.710 118.700 0.004 0.000 2.774 97 N HA 0.691 5.431 4.740 -0.000 0.000 0.264 97 N C -1.391 174.066 175.510 -0.088 0.000 1.415 97 N CA -0.825 52.232 53.050 0.012 0.000 0.815 97 N CB 1.537 40.035 38.487 0.019 0.000 1.514 97 N HN -0.012 nan 8.380 nan 0.000 0.523 98 A N 0.757 123.539 122.820 -0.062 0.000 2.353 98 A HA 0.755 5.075 4.320 -0.000 0.000 0.299 98 A C -1.230 176.268 177.584 -0.143 0.000 1.089 98 A CA -0.410 51.529 52.037 -0.163 0.000 0.736 98 A CB 0.268 19.292 19.000 0.040 0.000 1.195 98 A HN 0.589 nan 8.150 nan 0.000 0.447 99 I N 2.259 122.652 120.570 -0.296 0.000 2.608 99 I HA 0.488 4.658 4.170 -0.000 0.000 0.295 99 I C -1.215 174.877 176.117 -0.042 0.000 1.049 99 I CA -0.785 60.443 61.300 -0.121 0.000 1.063 99 I CB 2.157 40.092 38.000 -0.109 0.000 1.248 99 I HN 0.431 nan 8.210 nan 0.000 0.424 100 I N 5.909 126.542 120.570 0.105 0.000 2.436 100 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 100 I C -0.366 175.882 176.117 0.219 0.000 1.010 100 I CA -0.549 60.867 61.300 0.193 0.000 1.098 100 I CB 1.943 40.059 38.000 0.194 0.000 1.266 100 I HN 0.133 nan 8.210 nan 0.000 0.434 101 V N 6.196 126.302 119.914 0.320 0.000 2.328 101 V HA 0.778 4.898 4.120 -0.000 0.000 0.278 101 V C 0.131 176.437 176.094 0.354 0.000 1.021 101 V CA -0.481 62.034 62.300 0.358 0.000 0.838 101 V CB 1.195 33.350 31.823 0.553 0.000 0.999 101 V HN 0.818 nan 8.190 nan 0.000 0.447 102 A N 4.172 127.139 122.820 0.246 0.000 2.318 102 A HA 1.012 5.332 4.320 -0.000 0.000 0.324 102 A C 0.205 177.895 177.584 0.177 0.000 1.170 102 A CA 0.145 52.307 52.037 0.209 0.000 0.810 102 A CB 1.580 20.666 19.000 0.143 0.000 1.198 102 A HN 1.245 nan 8.150 nan 0.000 0.484 103 G N -0.579 108.329 108.800 0.180 0.000 2.349 103 G HA2 0.529 4.489 3.960 -0.000 0.000 0.294 103 G HA3 0.529 4.489 3.960 -0.000 0.000 0.294 103 G C -1.892 173.056 174.900 0.080 0.000 1.380 103 G CA -0.308 44.849 45.100 0.095 0.000 0.811 103 G HN 1.142 nan 8.290 nan 0.000 0.519 104 V N 1.489 121.414 119.914 0.018 0.000 2.448 104 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 104 V C 0.745 176.818 176.094 -0.036 0.000 1.025 104 V CA -0.636 61.663 62.300 -0.002 0.000 0.859 104 V CB 1.487 33.298 31.823 -0.019 0.000 0.988 104 V HN 0.769 nan 8.190 nan 0.000 0.431 105 Q N 3.678 123.461 119.800 -0.028 0.000 1.941 105 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 105 Q C 2.198 178.159 176.000 -0.064 0.000 0.982 105 Q CA 1.892 57.651 55.803 -0.072 0.000 0.839 105 Q CB -0.542 28.175 28.738 -0.035 0.000 0.904 105 Q HN 0.987 nan 8.270 nan 0.000 0.427 106 G N 1.454 110.242 108.800 -0.020 0.000 2.498 106 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 106 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 106 G C 0.108 174.991 174.900 -0.029 0.000 1.119 106 G CA 0.276 45.362 45.100 -0.023 0.000 0.766 106 G HN 0.231 nan 8.290 nan 0.000 0.552 107 D N 0.557 120.945 120.400 -0.020 0.000 2.472 107 D HA 0.270 4.910 4.640 -0.000 0.000 0.237 107 D C 0.530 176.824 176.300 -0.011 0.000 1.141 107 D CA 0.362 54.352 54.000 -0.017 0.000 0.875 107 D CB 0.652 41.453 40.800 0.002 0.000 1.192 107 D HN 0.202 nan 8.370 nan 0.000 0.450 108 Q N 0.626 120.406 119.800 -0.035 0.000 2.293 108 Q HA 0.476 4.816 4.340 -0.000 0.000 0.251 108 Q C -0.800 175.214 176.000 0.024 0.000 0.930 108 Q CA -0.261 55.522 55.803 -0.034 0.000 0.893 108 Q CB 1.010 29.684 28.738 -0.106 0.000 1.215 108 Q HN 0.390 nan 8.270 nan 0.000 0.425 109 F N 2.767 122.664 119.950 -0.088 0.000 2.507 109 F HA 0.604 5.131 4.527 0.000 0.000 0.328 109 F C -1.801 173.952 175.800 -0.078 0.000 1.136 109 F CA -1.122 56.823 58.000 -0.092 0.000 0.930 109 F CB 1.030 39.975 39.000 -0.093 0.000 1.166 109 F HN 0.430 nan 8.300 nan 0.000 0.436 110 L N 7.183 128.061 121.223 -0.576 0.000 2.555 110 L HA 0.573 4.913 4.340 -0.000 0.000 0.264 110 L C -1.346 175.211 176.870 -0.521 0.000 0.972 110 L CA -0.182 54.468 54.840 -0.317 0.000 0.876 110 L CB 1.346 43.320 42.059 -0.142 0.000 1.216 110 L HN 0.765 nan 8.230 nan 0.000 0.415 111 R N 2.731 122.974 120.500 -0.428 0.000 2.740 111 R HA 0.525 4.865 4.340 -0.000 0.000 0.273 111 R C -2.006 174.332 176.300 0.063 0.000 0.998 111 R CA -0.735 55.100 56.100 -0.442 0.000 0.900 111 R CB 2.111 31.664 30.300 -1.246 0.000 1.223 111 R HN 0.577 nan 8.270 nan 0.000 0.466 112 Y N 2.222 122.491 120.300 -0.052 0.000 2.468 112 Y HA 0.703 5.253 4.550 -0.000 0.000 0.342 112 Y C -1.603 174.307 175.900 0.016 0.000 1.021 112 Y CA -0.671 57.409 58.100 -0.033 0.000 1.079 112 Y CB 1.973 40.220 38.460 -0.356 0.000 1.226 112 Y HN 0.320 nan 8.280 nan 0.000 0.460 113 V N 6.466 126.039 119.914 -0.567 0.000 2.817 113 V HA 0.454 4.574 4.120 -0.000 0.000 0.303 113 V C -1.800 173.828 176.094 -0.777 0.000 1.151 113 V CA -0.461 61.529 62.300 -0.517 0.000 0.929 113 V CB 1.736 33.324 31.823 -0.392 0.000 1.030 113 V HN 1.045 nan 8.190 nan 0.000 0.427 114 N N 4.762 123.128 118.700 -0.556 0.000 2.890 114 N HA 0.411 5.151 4.740 -0.000 0.000 0.317 114 N C 0.966 176.334 175.510 -0.237 0.000 1.355 114 N CA -0.352 52.459 53.050 -0.399 0.000 0.803 114 N CB 0.795 39.141 38.487 -0.236 0.000 1.465 114 N HN 0.754 nan 8.380 nan 0.000 0.591 115 L N -2.340 118.740 121.223 -0.239 0.000 2.450 115 L HA 0.064 4.404 4.340 -0.000 0.000 0.225 115 L C 0.695 177.438 176.870 -0.211 0.000 1.145 115 L CA 1.395 56.078 54.840 -0.263 0.000 0.801 115 L CB -0.472 41.307 42.059 -0.466 0.000 0.924 115 L HN 0.433 nan 8.230 nan 0.000 0.447 116 L N 0.349 121.486 121.223 -0.143 0.000 2.585 116 L HA 0.312 4.652 4.340 -0.000 0.000 0.226 116 L C 1.655 178.556 176.870 0.050 0.000 1.113 116 L CA 0.542 55.345 54.840 -0.062 0.000 0.876 116 L CB -0.109 41.936 42.059 -0.023 0.000 1.072 116 L HN 0.601 nan 8.230 nan 0.000 0.468 117 G N 0.174 108.986 108.800 0.019 0.000 2.176 117 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 117 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 117 G C 0.328 175.256 174.900 0.046 0.000 0.979 117 G CA 0.094 45.249 45.100 0.092 0.000 0.641 117 G HN 0.090 nan 8.290 nan 0.000 0.530 118 V N 1.822 121.769 119.914 0.054 0.000 2.740 118 V HA 0.571 4.691 4.120 -0.000 0.000 0.303 118 V C 0.966 177.101 176.094 0.067 0.000 1.054 118 V CA 0.999 63.358 62.300 0.098 0.000 1.106 118 V CB 1.249 33.182 31.823 0.183 0.000 0.957 118 V HN 1.050 nan 8.190 nan 0.000 0.486 119 T N 2.368 116.985 114.554 0.105 0.000 2.916 119 T HA 0.814 5.164 4.350 -0.000 0.000 0.305 119 T C -1.150 173.626 174.700 0.127 0.000 1.119 119 T CA -0.687 61.470 62.100 0.096 0.000 1.008 119 T CB 1.999 71.032 68.868 0.275 0.000 1.129 119 T HN 0.884 nan 8.240 nan 0.000 0.480 120 Y N -1.586 118.832 120.300 0.197 0.000 2.677 120 Y HA 0.806 5.356 4.550 0.000 0.000 0.334 120 Y C -1.013 174.859 175.900 -0.047 0.000 1.196 120 Y CA -1.330 56.789 58.100 0.032 0.000 1.059 120 Y CB 0.717 39.169 38.460 -0.014 0.000 1.315 120 Y HN 0.743 nan 8.280 nan 0.000 0.455 121 S N 0.738 116.511 115.700 0.121 0.000 2.568 121 S HA 0.875 5.345 4.470 -0.000 0.000 0.293 121 S C -1.169 173.426 174.600 -0.008 0.000 1.089 121 S CA -0.649 57.532 58.200 -0.031 0.000 0.945 121 S CB 1.894 64.973 63.200 -0.201 0.000 1.077 121 S HN 0.836 nan 8.310 nan 0.000 0.485 122 S N 0.448 116.123 115.700 -0.041 0.000 2.578 122 S HA 0.471 4.941 4.470 -0.000 0.000 0.272 122 S C -2.530 172.037 174.600 -0.055 0.000 1.145 122 S CA -1.007 57.163 58.200 -0.050 0.000 0.835 122 S CB 1.106 64.276 63.200 -0.049 0.000 1.104 122 S HN 0.317 nan 8.310 nan 0.000 0.458 123 P HA 0.006 nan 4.420 nan 0.000 0.219 123 P C 0.252 177.541 177.300 -0.020 0.000 1.146 123 P CA 1.306 64.383 63.100 -0.039 0.000 0.808 123 P CB 0.012 31.694 31.700 -0.031 0.000 0.779 124 T N -3.291 111.252 114.554 -0.019 0.000 2.909 124 T HA 0.691 5.041 4.350 -0.000 0.000 0.299 124 T C -1.105 173.595 174.700 0.000 0.000 1.073 124 T CA -0.858 61.240 62.100 -0.002 0.000 0.999 124 T CB 1.347 70.213 68.868 -0.004 0.000 1.098 124 T HN -0.214 nan 8.240 nan 0.000 0.477 125 L N 1.302 122.540 121.223 0.026 0.000 2.482 125 L HA 0.850 5.190 4.340 -0.000 0.000 0.263 125 L C -0.635 176.274 176.870 0.065 0.000 0.957 125 L CA -1.124 53.746 54.840 0.050 0.000 0.836 125 L CB 2.180 44.300 42.059 0.101 0.000 1.324 125 L HN 1.141 nan 8.230 nan 0.000 0.406 126 A N 0.883 123.734 122.820 0.051 0.000 2.572 126 A HA 0.891 5.211 4.320 -0.000 0.000 0.295 126 A C -0.663 176.976 177.584 0.092 0.000 1.072 126 A CA -0.477 51.604 52.037 0.074 0.000 0.691 126 A CB 2.131 21.155 19.000 0.040 0.000 1.291 126 A HN 0.618 nan 8.150 nan 0.000 0.404 127 T N -0.935 113.712 114.554 0.155 0.000 2.912 127 T HA 0.751 5.101 4.350 -0.000 0.000 0.288 127 T C 0.908 175.703 174.700 0.159 0.000 1.030 127 T CA 0.519 62.741 62.100 0.203 0.000 1.020 127 T CB 1.179 70.213 68.868 0.277 0.000 1.056 127 T HN 2.679 nan 8.240 nan 0.000 0.480 128 G N 1.675 110.561 108.800 0.143 0.000 2.611 128 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.301 128 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.301 128 G C 0.446 175.440 174.900 0.156 0.000 1.233 128 G CA 0.654 45.842 45.100 0.146 0.000 0.993 128 G HN 0.759 nan 8.290 nan 0.000 0.553 129 F N 2.463 122.531 119.950 0.197 0.000 2.154 129 F HA -0.013 4.514 4.527 -0.000 0.000 0.301 129 F C 2.993 178.893 175.800 0.167 0.000 1.087 129 F CA 2.764 60.901 58.000 0.228 0.000 1.274 129 F CB -0.718 38.367 39.000 0.142 0.000 1.009 129 F HN 0.551 nan 8.300 nan 0.000 0.485 130 G N -0.958 108.017 108.800 0.291 0.000 2.462 130 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 130 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 130 G C 1.859 176.802 174.900 0.072 0.000 1.121 130 G CA 0.735 45.933 45.100 0.163 0.000 0.758 130 G HN 0.502 nan 8.290 nan 0.000 0.559 131 A N 0.435 123.244 122.820 -0.017 0.000 1.972 131 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 131 A C 2.068 179.491 177.584 -0.268 0.000 1.169 131 A CA 1.907 53.825 52.037 -0.198 0.000 0.635 131 A CB -0.492 18.298 19.000 -0.350 0.000 0.810 131 A HN 0.534 nan 8.150 nan 0.000 0.446 132 H N -1.793 117.290 119.070 0.021 0.000 2.431 132 H HA 0.245 4.801 4.556 0.000 0.000 0.295 132 H C 2.016 177.383 175.328 0.065 0.000 1.038 132 H CA 1.459 57.520 56.048 0.022 0.000 1.360 132 H CB 0.041 29.799 29.762 -0.008 0.000 1.433 132 H HN 0.408 nan 8.280 nan 0.000 0.536 133 M N -0.768 118.967 119.600 0.224 0.000 2.858 133 M HA 0.253 4.733 4.480 -0.000 0.000 0.255 133 M C 2.428 178.782 176.300 0.090 0.000 1.336 133 M CA 0.727 56.124 55.300 0.161 0.000 1.220 133 M CB 0.267 32.985 32.600 0.196 0.000 1.252 133 M HN 0.275 nan 8.290 nan 0.000 0.538 134 A N 1.420 124.288 122.820 0.081 0.000 1.858 134 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 134 A C 1.874 179.470 177.584 0.021 0.000 1.190 134 A CA 1.865 53.926 52.037 0.040 0.000 0.617 134 A CB -0.925 18.096 19.000 0.036 0.000 0.827 134 A HN 0.436 nan 8.150 nan 0.000 0.443 135 N N 0.166 118.871 118.700 0.008 0.000 2.060 135 N HA -0.135 4.605 4.740 -0.000 0.000 0.195 135 N C -0.680 174.824 175.510 -0.010 0.000 1.028 135 N CA 2.035 55.076 53.050 -0.015 0.000 0.861 135 N CB -1.669 36.788 38.487 -0.050 0.000 1.029 135 N HN 0.305 nan 8.380 nan 0.000 0.428 136 P HA -0.087 nan 4.420 nan 0.000 0.216 136 P C 1.606 178.908 177.300 0.003 0.000 1.150 136 P CA 0.915 64.016 63.100 0.002 0.000 0.837 136 P CB 0.044 31.755 31.700 0.018 0.000 0.786 137 L N -1.612 119.616 121.223 0.009 0.000 2.034 137 L HA -0.092 4.248 4.340 -0.000 0.000 0.203 137 L C 2.447 179.319 176.870 0.003 0.000 1.074 137 L CA 1.186 56.031 54.840 0.007 0.000 0.748 137 L CB -1.211 40.854 42.059 0.010 0.000 0.905 137 L HN -0.095 nan 8.230 nan 0.000 0.439 138 L N -0.245 120.980 121.223 0.003 0.000 2.129 138 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 138 L C 2.650 179.521 176.870 0.001 0.000 1.087 138 L CA 1.352 56.195 54.840 0.004 0.000 0.757 138 L CB -0.668 41.396 42.059 0.007 0.000 0.896 138 L HN 0.285 nan 8.230 nan 0.000 0.434 139 R N 0.101 120.597 120.500 -0.006 0.000 2.235 139 R HA -0.078 4.262 4.340 -0.000 0.000 0.213 139 R C 2.019 178.314 176.300 -0.009 0.000 1.059 139 R CA 0.552 56.645 56.100 -0.012 0.000 0.997 139 R CB -0.035 30.252 30.300 -0.021 0.000 0.884 139 R HN 0.328 nan 8.270 nan 0.000 0.462 140 K N 0.114 120.511 120.400 -0.005 0.000 2.432 140 K HA 0.039 4.359 4.320 -0.000 0.000 0.196 140 K C 0.429 177.028 176.600 -0.002 0.000 1.038 140 K CA 0.346 56.631 56.287 -0.004 0.000 0.986 140 K CB 0.439 32.938 32.500 -0.003 0.000 0.782 140 K HN -0.057 nan 8.250 nan 0.000 0.485 145 K N 0.718 121.136 120.400 0.029 0.000 2.393 145 K HA 0.212 4.532 4.320 -0.000 0.000 0.193 145 K C 0.076 176.700 176.600 0.040 0.000 1.026 145 K CA 0.653 56.958 56.287 0.029 0.000 1.064 145 K CB 0.502 33.013 32.500 0.018 0.000 0.833 145 K HN 0.140 nan 8.250 nan 0.000 0.521 146 T N 2.066 116.658 114.554 0.063 0.000 2.767 146 T HA 0.146 4.496 4.350 -0.000 0.000 0.288 146 T C 0.154 174.925 174.700 0.118 0.000 0.963 146 T CA -0.612 61.535 62.100 0.079 0.000 1.019 146 T CB 1.510 70.435 68.868 0.095 0.000 0.923 146 T HN 0.197 nan 8.240 nan 0.000 0.468 147 T N -0.501 114.083 114.554 0.050 0.000 2.934 147 T HA 0.376 4.726 4.350 -0.000 0.000 0.283 147 T C 1.687 176.283 174.700 -0.173 0.000 1.005 147 T CA -0.929 61.175 62.100 0.007 0.000 1.041 147 T CB 0.864 69.724 68.868 -0.014 0.000 1.042 147 T HN 0.198 nan 8.240 nan 0.000 0.505 148 V N 1.515 121.197 119.914 -0.387 0.000 2.324 148 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 148 V C 2.808 178.696 176.094 -0.343 0.000 1.060 148 V CA 1.878 63.752 62.300 -0.710 0.000 1.042 148 V CB -1.486 30.009 31.823 -0.547 0.000 0.650 148 V HN 0.815 nan 8.190 nan 0.000 0.450 149 Q N 0.294 119.981 119.800 -0.189 0.000 2.020 149 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 149 Q C 2.315 178.262 176.000 -0.090 0.000 0.982 149 Q CA 2.038 57.775 55.803 -0.111 0.000 0.838 149 Q CB -0.909 27.788 28.738 -0.067 0.000 0.899 149 Q HN 0.531 nan 8.270 nan 0.000 0.423 150 V N 0.870 120.738 119.914 -0.076 0.000 2.255 150 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 150 V C 2.182 178.247 176.094 -0.049 0.000 1.051 150 V CA 1.911 64.184 62.300 -0.046 0.000 1.018 150 V CB -1.290 30.519 31.823 -0.024 0.000 0.641 150 V HN 0.470 nan 8.190 nan 0.000 0.445 151 A N -0.306 122.468 122.820 -0.077 0.000 1.865 151 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 151 A C 2.292 179.842 177.584 -0.057 0.000 1.191 151 A CA 2.205 54.209 52.037 -0.055 0.000 0.623 151 A CB -0.690 18.269 19.000 -0.070 0.000 0.826 151 A HN 0.637 nan 8.150 nan 0.000 0.444 152 E N -0.468 119.670 120.200 -0.103 0.000 2.209 152 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 152 E C 1.974 178.561 176.600 -0.022 0.000 0.993 152 E CA 1.348 57.713 56.400 -0.058 0.000 0.819 152 E CB -0.114 29.540 29.700 -0.076 0.000 0.745 152 E HN 0.779 nan 8.360 nan 0.000 0.477 153 E N -0.252 119.930 120.200 -0.029 0.000 2.047 153 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 153 E C 1.961 178.556 176.600 -0.009 0.000 0.987 153 E CA 0.929 57.321 56.400 -0.013 0.000 0.799 153 E CB -0.139 29.552 29.700 -0.017 0.000 0.752 153 E HN 0.335 nan 8.360 nan 0.000 0.449 154 A N 1.500 124.313 122.820 -0.011 0.000 1.877 154 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 154 A C 2.131 179.707 177.584 -0.014 0.000 1.186 154 A CA 1.323 53.356 52.037 -0.008 0.000 0.620 154 A CB -0.567 18.433 19.000 -0.002 0.000 0.822 154 A HN 0.313 nan 8.150 nan 0.000 0.443 155 I N 0.039 120.603 120.570 -0.010 0.000 2.163 155 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 155 I C 2.517 178.601 176.117 -0.054 0.000 1.085 155 I CA 1.326 62.614 61.300 -0.020 0.000 1.347 155 I CB -1.385 36.618 38.000 0.006 0.000 1.044 155 I HN 0.148 nan 8.210 nan 0.000 0.408 156 V N 1.331 121.237 119.914 -0.014 0.000 2.490 156 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 156 V C 2.338 178.396 176.094 -0.059 0.000 1.061 156 V CA 1.931 64.228 62.300 -0.004 0.000 1.064 156 V CB -0.960 30.913 31.823 0.084 0.000 0.670 156 V HN 0.542 nan 8.190 nan 0.000 0.461 157 N N 0.471 119.147 118.700 -0.040 0.000 2.216 157 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 157 N C 1.932 177.402 175.510 -0.067 0.000 1.017 157 N CA 1.320 54.345 53.050 -0.041 0.000 0.861 157 N CB 0.020 38.498 38.487 -0.014 0.000 0.986 157 N HN 0.438 nan 8.380 nan 0.000 0.428 158 A N 1.721 124.500 122.820 -0.068 0.000 1.908 158 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 158 A C 2.251 179.763 177.584 -0.121 0.000 1.181 158 A CA 1.272 53.270 52.037 -0.065 0.000 0.627 158 A CB -0.458 18.513 19.000 -0.048 0.000 0.818 158 A HN 0.314 nan 8.150 nan 0.000 0.445 159 M N -0.831 118.631 119.600 -0.229 0.000 2.149 159 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 159 M C 2.196 178.341 176.300 -0.258 0.000 1.064 159 M CA 1.868 56.950 55.300 -0.363 0.000 1.102 159 M CB -1.216 30.867 32.600 -0.861 0.000 1.369 159 M HN 0.631 nan 8.290 nan 0.000 0.408 160 R N 0.324 120.688 120.500 -0.227 0.000 2.066 160 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 160 R C 2.069 178.163 176.300 -0.344 0.000 1.131 160 R CA 1.424 57.362 56.100 -0.270 0.000 0.955 160 R CB -0.199 29.942 30.300 -0.266 0.000 0.851 160 R HN 0.174 nan 8.270 nan 0.000 0.432 161 V N 1.867 121.681 119.914 -0.167 0.000 2.252 161 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 161 V C 2.456 178.559 176.094 0.015 0.000 1.056 161 V CA 1.993 64.300 62.300 0.011 0.000 1.022 161 V CB -0.510 31.348 31.823 0.058 0.000 0.641 161 V HN 0.366 nan 8.190 nan 0.000 0.445 162 L N -1.382 119.827 121.223 -0.024 0.000 2.127 162 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 162 L C 2.504 179.363 176.870 -0.019 0.000 1.089 162 L CA 1.896 56.717 54.840 -0.032 0.000 0.757 162 L CB -0.733 41.313 42.059 -0.021 0.000 0.899 162 L HN 0.410 nan 8.230 nan 0.000 0.434 163 Y N -0.436 119.781 120.300 -0.139 0.000 2.293 163 Y HA -0.259 4.291 4.550 0.000 0.000 0.291 163 Y C 2.387 178.303 175.900 0.027 0.000 1.137 163 Y CA 1.165 59.213 58.100 -0.086 0.000 1.202 163 Y CB -0.273 38.110 38.460 -0.127 0.000 0.990 163 Y HN 0.042 nan 8.280 nan 0.000 0.537 164 Y N 0.225 120.491 120.300 -0.057 0.000 2.163 164 Y HA -0.124 4.426 4.550 0.000 0.000 0.288 164 Y C 2.245 178.055 175.900 -0.149 0.000 1.136 164 Y CA 1.613 59.638 58.100 -0.126 0.000 1.147 164 Y CB -0.321 38.069 38.460 -0.117 0.000 0.987 164 Y HN 0.014 nan 8.280 nan 0.000 0.509 165 R N -0.434 120.078 120.500 0.019 0.000 2.308 165 R HA 0.105 4.445 4.340 -0.000 0.000 0.202 165 R C -0.332 175.764 176.300 -0.340 0.000 0.898 165 R CA 0.195 56.232 56.100 -0.104 0.000 1.046 165 R CB -0.375 29.895 30.300 -0.049 0.000 1.026 165 R HN 0.179 nan 8.270 nan 0.000 0.512 166 D N 0.810 120.943 120.400 -0.445 0.000 2.317 166 D HA 0.271 4.911 4.640 -0.000 0.000 0.234 166 D C 0.546 176.658 176.300 -0.314 0.000 1.112 166 D CA -0.292 53.281 54.000 -0.711 0.000 0.840 166 D CB 1.570 41.983 40.800 -0.644 0.000 1.078 166 D HN 0.069 nan 8.370 nan 0.000 0.486 167 A N 4.894 127.580 122.820 -0.224 0.000 2.239 167 A HA -0.020 4.300 4.320 -0.000 0.000 0.209 167 A C 1.324 178.895 177.584 -0.022 0.000 1.171 167 A CA 0.476 52.463 52.037 -0.083 0.000 0.768 167 A CB -0.007 18.976 19.000 -0.029 0.000 0.790 167 A HN 0.406 nan 8.150 nan 0.000 0.478 168 R N 0.328 120.821 120.500 -0.012 0.000 2.652 168 R HA 0.168 4.508 4.340 -0.000 0.000 0.372 168 R C -0.179 176.168 176.300 0.078 0.000 1.104 168 R CA 0.492 56.627 56.100 0.059 0.000 1.072 168 R CB -0.208 30.159 30.300 0.111 0.000 1.367 168 R HN 0.551 nan 8.270 nan 0.000 0.577 169 S N -1.323 114.416 115.700 0.065 0.000 2.664 169 S HA 0.619 5.089 4.470 -0.000 0.000 0.304 169 S C -0.013 174.725 174.600 0.230 0.000 1.099 169 S CA -0.608 57.671 58.200 0.132 0.000 1.003 169 S CB 2.656 65.928 63.200 0.119 0.000 1.092 169 S HN 0.012 nan 8.310 nan 0.000 0.525 170 S N -0.663 115.177 115.700 0.233 0.000 2.607 170 S HA 0.473 4.943 4.470 -0.000 0.000 0.303 170 S C 0.679 175.324 174.600 0.074 0.000 1.086 170 S CA -0.910 57.418 58.200 0.213 0.000 0.995 170 S CB 1.617 64.902 63.200 0.142 0.000 1.084 170 S HN 0.847 nan 8.310 nan 0.000 0.507 171 R N 1.305 121.688 120.500 -0.194 0.000 2.246 171 R HA 0.159 4.499 4.340 -0.000 0.000 0.199 171 R C -0.539 175.702 176.300 -0.098 0.000 0.984 171 R CA 0.484 56.236 56.100 -0.581 0.000 1.015 171 R CB -0.151 29.683 30.300 -0.776 0.000 0.930 171 R HN 0.619 nan 8.270 nan 0.000 0.475 172 N N 0.229 118.940 118.700 0.019 0.000 2.456 172 N HA 0.288 5.028 4.740 -0.000 0.000 0.288 172 N C -0.978 174.660 175.510 0.213 0.000 1.059 172 N CA -0.428 52.664 53.050 0.070 0.000 0.946 172 N CB 1.172 39.669 38.487 0.017 0.000 1.150 172 N HN 0.094 nan 8.380 nan 0.000 0.479 173 F N -2.073 117.856 119.950 -0.034 0.000 2.789 173 F HA 0.776 5.303 4.527 0.000 0.000 0.319 173 F C -0.930 174.856 175.800 -0.024 0.000 1.168 173 F CA -1.063 56.928 58.000 -0.016 0.000 0.934 173 F CB 1.095 40.079 39.000 -0.025 0.000 1.375 173 F HN 0.198 nan 8.300 nan 0.000 0.480 174 S N 1.263 117.044 115.700 0.134 0.000 2.566 174 S HA 0.814 5.284 4.470 -0.000 0.000 0.298 174 S C -1.525 173.065 174.600 -0.017 0.000 1.083 174 S CA -0.753 57.397 58.200 -0.084 0.000 0.978 174 S CB 1.832 65.007 63.200 -0.040 0.000 1.073 174 S HN 0.829 nan 8.310 nan 0.000 0.491 175 L N 1.825 122.905 121.223 -0.239 0.000 2.455 175 L HA 0.878 5.218 4.340 -0.000 0.000 0.264 175 L C -1.277 175.386 176.870 -0.345 0.000 0.968 175 L CA -0.420 54.337 54.840 -0.139 0.000 0.827 175 L CB 1.546 43.631 42.059 0.043 0.000 1.317 175 L HN 0.803 nan 8.230 nan 0.000 0.407 176 A N 5.340 128.010 122.820 -0.250 0.000 2.435 176 A HA 0.869 5.189 4.320 -0.000 0.000 0.304 176 A C -1.316 176.257 177.584 -0.019 0.000 1.064 176 A CA -0.573 51.341 52.037 -0.204 0.000 0.727 176 A CB 1.563 20.435 19.000 -0.213 0.000 1.284 176 A HN 0.642 nan 8.150 nan 0.000 0.415 177 I N 1.297 121.888 120.570 0.036 0.000 2.498 177 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 177 I C -1.342 174.851 176.117 0.127 0.000 1.032 177 I CA -0.472 60.892 61.300 0.107 0.000 1.073 177 I CB 2.102 40.157 38.000 0.093 0.000 1.251 177 I HN 0.448 nan 8.210 nan 0.000 0.426 178 I N 5.049 125.708 120.570 0.148 0.000 2.437 178 I HA 0.267 4.437 4.170 -0.000 0.000 0.279 178 I C -0.480 175.696 176.117 0.098 0.000 1.028 178 I CA -0.083 61.280 61.300 0.105 0.000 1.142 178 I CB 1.135 39.181 38.000 0.077 0.000 1.266 178 I HN 0.484 nan 8.210 nan 0.000 0.461 179 D N 5.666 126.133 120.400 0.111 0.000 2.192 179 D HA 0.173 4.813 4.640 -0.000 0.000 0.246 179 D C 0.839 177.167 176.300 0.047 0.000 1.042 179 D CA -0.502 53.563 54.000 0.109 0.000 0.847 179 D CB 1.785 42.693 40.800 0.181 0.000 1.186 179 D HN 0.610 nan 8.370 nan 0.000 0.461 180 K N 2.002 122.409 120.400 0.011 0.000 2.574 180 K HA -0.015 4.305 4.320 -0.000 0.000 0.193 180 K C 0.119 176.729 176.600 0.017 0.000 1.035 180 K CA 0.449 56.738 56.287 0.002 0.000 0.982 180 K CB 0.165 32.654 32.500 -0.018 0.000 0.795 180 K HN 0.178 nan 8.250 nan 0.000 0.491 184 L N 1.884 123.147 121.223 0.066 0.000 2.257 184 L HA 0.650 4.990 4.340 -0.000 0.000 0.290 184 L C -0.587 176.347 176.870 0.106 0.000 1.044 184 L CA -0.302 54.593 54.840 0.092 0.000 0.810 184 L CB 1.233 43.349 42.059 0.095 0.000 1.193 184 L HN 0.502 nan 8.230 nan 0.000 0.425 185 T N 4.995 119.616 114.554 0.111 0.000 2.770 185 T HA 0.358 4.708 4.350 -0.000 0.000 0.283 185 T C -0.880 173.905 174.700 0.141 0.000 0.988 185 T CA -0.150 62.014 62.100 0.107 0.000 0.957 185 T CB 0.972 69.877 68.868 0.062 0.000 0.930 185 T HN 0.326 nan 8.240 nan 0.000 0.443 186 F N 4.063 124.022 119.950 0.016 0.000 2.434 186 F HA 0.439 4.966 4.527 0.000 0.000 0.355 186 F C -0.142 175.656 175.800 -0.003 0.000 1.115 186 F CA -1.066 56.942 58.000 0.015 0.000 1.010 186 F CB 0.826 39.834 39.000 0.014 0.000 1.234 186 F HN 0.314 nan 8.300 nan 0.000 0.439 187 K N 6.392 126.710 120.400 -0.137 0.000 2.253 187 K HA 0.371 4.691 4.320 -0.000 0.000 0.277 187 K C -0.552 175.976 176.600 -0.120 0.000 1.053 187 K CA -0.686 55.554 56.287 -0.078 0.000 0.892 187 K CB 1.653 34.078 32.500 -0.126 0.000 1.102 187 K HN 0.533 nan 8.250 nan 0.000 0.469 188 K N 1.628 122.051 120.400 0.038 0.000 2.123 188 K HA 0.221 4.541 4.320 -0.000 0.000 0.248 188 K C -0.258 176.298 176.600 -0.075 0.000 0.969 188 K CA -0.809 55.501 56.287 0.038 0.000 0.882 188 K CB 0.952 33.553 32.500 0.169 0.000 1.080 188 K HN 0.526 nan 8.250 nan 0.000 0.441 189 N N 0.163 118.803 118.700 -0.100 0.000 2.758 189 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 189 N C -1.209 174.161 175.510 -0.233 0.000 1.076 189 N CA 0.236 53.209 53.050 -0.129 0.000 0.696 189 N CB -1.204 37.244 38.487 -0.065 0.000 0.979 189 N HN 0.230 nan 8.380 nan 0.000 0.550 190 L N 0.203 121.150 121.223 -0.460 0.000 2.468 190 L HA 0.455 4.795 4.340 -0.000 0.000 0.254 190 L C 0.760 177.344 176.870 -0.477 0.000 1.171 190 L CA 0.466 54.934 54.840 -0.619 0.000 0.809 190 L CB 0.545 41.864 42.059 -1.233 0.000 1.155 190 L HN 0.223 nan 8.230 nan 0.000 0.473 191 Q N -0.528 119.125 119.800 -0.245 0.000 2.377 191 Q HA 0.434 4.774 4.340 -0.000 0.000 0.279 191 Q C -1.558 174.502 176.000 0.101 0.000 1.049 191 Q CA -0.851 54.931 55.803 -0.036 0.000 0.825 191 Q CB 2.784 31.486 28.738 -0.059 0.000 1.401 191 Q HN 0.272 nan 8.270 nan 0.000 0.404 192 V N 3.153 123.106 119.914 0.065 0.000 2.521 192 V HA 0.109 4.229 4.120 -0.000 0.000 0.286 192 V C 0.150 176.250 176.094 0.011 0.000 1.034 192 V CA 0.456 62.767 62.300 0.018 0.000 1.045 192 V CB 0.667 32.395 31.823 -0.159 0.000 0.974 192 V HN 0.611 nan 8.190 nan 0.000 0.480 193 E N 3.210 123.434 120.200 0.040 0.000 2.404 193 E HA 0.430 4.780 4.350 -0.000 0.000 0.264 193 E C -0.116 176.525 176.600 0.069 0.000 0.946 193 E CA -1.023 55.410 56.400 0.054 0.000 0.806 193 E CB 0.895 30.621 29.700 0.043 0.000 1.334 193 E HN 0.625 nan 8.360 nan 0.000 0.429 194 N N 0.317 119.069 118.700 0.087 0.000 2.714 194 N HA -0.185 4.555 4.740 -0.000 0.000 0.253 194 N C -0.536 175.056 175.510 0.137 0.000 1.024 194 N CA 0.798 53.907 53.050 0.099 0.000 0.726 194 N CB -1.234 37.295 38.487 0.070 0.000 0.908 194 N HN 0.432 nan 8.380 nan 0.000 0.542 195 M N 0.405 120.127 119.600 0.202 0.000 2.314 195 M HA 0.215 4.695 4.480 -0.000 0.000 0.342 195 M C 0.730 177.193 176.300 0.272 0.000 1.171 195 M CA 0.001 55.478 55.300 0.295 0.000 1.098 195 M CB 1.376 34.254 32.600 0.462 0.000 1.559 195 M HN -0.147 nan 8.290 nan 0.000 0.459 196 K N 1.752 122.259 120.400 0.179 0.000 2.263 196 K HA 0.213 4.533 4.320 -0.000 0.000 0.272 196 K C -0.727 175.831 176.600 -0.069 0.000 1.033 196 K CA 0.099 56.461 56.287 0.124 0.000 0.884 196 K CB 1.249 33.821 32.500 0.120 0.000 1.107 196 K HN 0.746 nan 8.250 nan 0.000 0.460 197 W N 0.482 121.833 121.300 0.086 0.000 2.576 197 W HA 0.014 4.674 4.660 -0.000 0.000 0.236 197 W C 1.337 177.623 176.519 -0.388 0.000 0.989 197 W CA -0.238 56.974 57.345 -0.221 0.000 1.254 197 W CB 0.494 29.900 29.460 -0.089 0.000 0.857 197 W HN 0.686 nan 8.180 nan 0.000 0.662 198 D N 1.253 121.709 120.400 0.093 0.000 2.172 198 D HA -0.273 4.367 4.640 -0.000 0.000 0.196 198 D C 1.923 178.215 176.300 -0.012 0.000 0.999 198 D CA 2.250 56.283 54.000 0.055 0.000 0.856 198 D CB -0.206 40.666 40.800 0.120 0.000 0.934 198 D HN 0.175 nan 8.370 nan 0.000 0.453 199 F N -0.412 119.574 119.950 0.060 0.000 2.373 199 F HA 0.091 4.618 4.527 -0.000 0.000 0.300 199 F C 2.036 177.864 175.800 0.046 0.000 1.080 199 F CA 0.568 58.586 58.000 0.030 0.000 1.417 199 F CB -1.087 37.908 39.000 -0.010 0.000 1.070 199 F HN -0.019 nan 8.300 nan 0.000 0.546 200 A N 2.316 124.765 122.820 -0.618 0.000 1.978 200 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 200 A C 2.422 179.951 177.584 -0.092 0.000 1.170 200 A CA 2.056 53.891 52.037 -0.338 0.000 0.636 200 A CB -0.861 17.981 19.000 -0.264 0.000 0.810 200 A HN 0.672 nan 8.150 nan 0.000 0.448 201 K N -0.843 119.522 120.400 -0.058 0.000 2.283 201 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 201 K C 0.372 176.979 176.600 0.012 0.000 1.048 201 K CA 1.540 57.818 56.287 -0.015 0.000 0.948 201 K CB -0.262 32.236 32.500 -0.005 0.000 0.742 201 K HN 0.273 nan 8.250 nan 0.000 0.458 202 D N 0.876 121.298 120.400 0.037 0.000 2.347 202 D HA 0.045 4.685 4.640 -0.000 0.000 0.213 202 D C 0.324 176.656 176.300 0.052 0.000 0.985 202 D CA 0.383 54.414 54.000 0.052 0.000 0.879 202 D CB 0.225 41.074 40.800 0.083 0.000 0.919 202 D HN 0.187 nan 8.370 nan 0.000 0.526 203 I N 3.019 123.622 120.570 0.054 0.000 2.312 203 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 203 I C 0.516 176.651 176.117 0.030 0.000 1.031 203 I CA -0.422 60.911 61.300 0.056 0.000 1.293 203 I CB 0.433 38.481 38.000 0.081 0.000 1.403 203 I HN -0.139 nan 8.210 nan 0.000 0.484 204 K N 4.815 125.226 120.400 0.017 0.000 2.469 204 K HA 0.765 5.085 4.320 -0.000 0.000 0.254 204 K C -0.007 176.578 176.600 -0.026 0.000 0.939 204 K CA -0.388 55.897 56.287 -0.002 0.000 0.812 204 K CB 2.160 34.652 32.500 -0.014 0.000 1.301 204 K HN 0.682 nan 8.250 nan 0.000 0.433 205 G N 1.623 110.393 108.800 -0.049 0.000 2.697 205 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.240 205 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.240 205 G C -0.427 174.436 174.900 -0.061 0.000 1.346 205 G CA 0.464 45.465 45.100 -0.164 0.000 0.887 205 G HN 1.173 nan 8.290 nan 0.000 0.569 206 Y N -1.927 118.379 120.300 0.010 0.000 2.742 206 Y HA 0.621 5.171 4.550 -0.000 0.000 0.248 206 Y C 1.187 177.093 175.900 0.010 0.000 1.132 206 Y CA 0.109 58.216 58.100 0.011 0.000 1.142 206 Y CB -0.041 38.425 38.460 0.010 0.000 1.222 206 Y HN 1.867 nan 8.280 nan 0.000 0.575 207 G N 0.679 109.468 108.800 -0.019 0.000 4.142 207 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.131 207 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.131 207 G C 0.938 175.809 174.900 -0.048 0.000 2.153 207 G CA 0.268 45.376 45.100 0.012 0.000 0.993 207 G HN 0.398 nan 8.290 nan 0.000 0.294 208 T N -0.535 113.959 114.554 -0.100 0.000 3.037 208 T HA 0.324 4.674 4.350 -0.000 0.000 0.251 208 T C 1.062 175.698 174.700 -0.107 0.000 1.079 208 T CA 1.050 63.101 62.100 -0.082 0.000 1.067 208 T CB 0.383 69.216 68.868 -0.057 0.000 0.948 208 T HN 0.501 nan 8.240 nan 0.000 0.496 209 Q N 1.318 121.010 119.800 -0.179 0.000 2.330 209 Q HA 0.127 4.467 4.340 -0.000 0.000 0.279 209 Q C 0.615 176.559 176.000 -0.093 0.000 1.024 209 Q CA 0.301 56.011 55.803 -0.154 0.000 0.900 209 Q CB 0.638 29.242 28.738 -0.223 0.000 1.221 209 Q HN 0.349 nan 8.270 nan 0.000 0.396 210 K N 3.364 123.724 120.400 -0.066 0.000 2.335 210 K HA 0.135 4.455 4.320 -0.000 0.000 0.195 210 K C 0.646 177.226 176.600 -0.033 0.000 1.058 210 K CA 0.072 56.333 56.287 -0.042 0.000 0.988 210 K CB 0.414 32.895 32.500 -0.032 0.000 0.880 210 K HN 0.606 nan 8.250 nan 0.000 0.513 211 I N 0.000 120.548 120.570 -0.037 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 211 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494