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 2i3v_1_D DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGC NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.611 176.600 0.019 0.000 0.988 4 K CA 0.000 56.296 56.287 0.014 0.000 0.838 4 K CB 0.000 32.513 32.500 0.022 0.000 1.064 5 T N 2.896 117.447 114.554 -0.004 0.000 2.801 5 T HA 0.365 4.715 4.350 -0.000 0.000 0.306 5 T C -0.281 174.393 174.700 -0.044 0.000 1.020 5 T CA -0.335 61.763 62.100 -0.003 0.000 0.948 5 T CB 1.855 70.718 68.868 -0.008 0.000 0.962 5 T HN -0.054 nan 8.240 nan 0.000 0.465 6 V N 4.719 124.588 119.914 -0.076 0.000 2.488 6 V HA 0.160 4.280 4.120 -0.000 0.000 0.277 6 V C 0.475 176.526 176.094 -0.071 0.000 1.046 6 V CA -0.527 61.656 62.300 -0.194 0.000 0.986 6 V CB 1.148 32.615 31.823 -0.592 0.000 0.989 6 V HN 0.622 nan 8.190 nan 0.000 0.475 7 V N 6.696 126.563 119.914 -0.078 0.000 2.389 7 V HA 0.176 4.296 4.120 -0.000 0.000 0.264 7 V C 0.182 176.256 176.094 -0.034 0.000 1.049 7 V CA -0.287 61.993 62.300 -0.035 0.000 0.932 7 V CB 1.384 33.181 31.823 -0.042 0.000 1.011 7 V HN 0.617 nan 8.190 nan 0.000 0.475 8 V N 4.826 124.755 119.914 0.024 0.000 2.353 8 V HA 0.222 4.341 4.120 -0.000 0.000 0.264 8 V C 0.646 176.723 176.094 -0.028 0.000 1.049 8 V CA -0.033 62.279 62.300 0.019 0.000 0.896 8 V CB 1.325 33.222 31.823 0.124 0.000 1.025 8 V HN 0.910 nan 8.190 nan 0.000 0.475 9 T N 4.244 118.762 114.554 -0.059 0.000 2.889 9 T HA 0.555 4.905 4.350 -0.000 0.000 0.291 9 T C -0.059 174.580 174.700 -0.103 0.000 0.995 9 T CA 0.232 62.282 62.100 -0.083 0.000 1.092 9 T CB 1.159 69.976 68.868 -0.086 0.000 0.954 9 T HN 0.923 nan 8.240 nan 0.000 0.506 10 T N 3.363 117.834 114.554 -0.139 0.000 2.648 10 T HA 0.673 5.023 4.350 -0.000 0.000 0.304 10 T C -1.825 172.748 174.700 -0.211 0.000 1.312 10 T CA -0.658 61.344 62.100 -0.163 0.000 1.023 10 T CB 0.992 69.765 68.868 -0.158 0.000 1.612 10 T HN 0.676 nan 8.240 nan 0.000 0.487 11 I N 1.002 121.436 120.570 -0.226 0.000 2.894 11 I HA 0.524 4.693 4.170 -0.000 0.000 0.302 11 I C -1.296 174.726 176.117 -0.159 0.000 1.188 11 I CA -1.313 59.841 61.300 -0.244 0.000 1.014 11 I CB 1.883 39.622 38.000 -0.436 0.000 1.242 11 I HN 0.606 nan 8.210 nan 0.000 0.430 12 L N 5.455 126.612 121.223 -0.110 0.000 2.454 12 L HA 0.265 4.605 4.340 -0.000 0.000 0.284 12 L C -0.701 176.177 176.870 0.013 0.000 1.139 12 L CA 0.358 55.176 54.840 -0.037 0.000 0.911 12 L CB -0.221 41.835 42.059 -0.005 0.000 1.262 12 L HN 0.443 nan 8.230 nan 0.000 0.453 13 E N 1.958 122.186 120.200 0.047 0.000 2.283 13 E HA 0.256 4.606 4.350 -0.000 0.000 0.258 13 E C -0.892 175.771 176.600 0.105 0.000 0.893 13 E CA -0.320 56.159 56.400 0.132 0.000 0.798 13 E CB 1.411 31.240 29.700 0.214 0.000 1.242 13 E HN 0.309 nan 8.360 nan 0.000 0.414 14 S N 5.641 121.335 115.700 -0.009 0.000 2.549 14 S HA 0.190 4.660 4.470 -0.000 0.000 0.283 14 S C -1.834 172.419 174.600 -0.579 0.000 1.320 14 S CA -0.619 57.404 58.200 -0.295 0.000 1.058 14 S CB 0.744 63.829 63.200 -0.192 0.000 0.882 14 S HN 0.492 nan 8.310 nan 0.000 0.498 15 P HA 0.203 nan 4.420 nan 0.000 0.266 15 P C -0.040 176.727 177.300 -0.888 0.000 1.561 15 P CA -0.105 62.305 63.100 -1.149 0.000 1.089 15 P CB 0.017 30.768 31.700 -1.582 0.000 1.534 16 Y N 0.405 120.463 120.300 -0.402 0.000 2.163 16 Y HA -0.043 4.507 4.550 0.000 0.000 0.288 16 Y C 1.405 177.148 175.900 -0.262 0.000 1.136 16 Y CA 1.204 59.184 58.100 -0.199 0.000 1.147 16 Y CB -0.241 38.207 38.460 -0.020 0.000 0.987 16 Y HN -0.225 nan 8.280 nan 0.000 0.509 17 V N 0.898 120.770 119.914 -0.069 0.000 2.567 17 V HA 0.334 4.454 4.120 -0.000 0.000 0.298 17 V C -0.640 175.423 176.094 -0.051 0.000 1.047 17 V CA -0.917 61.326 62.300 -0.095 0.000 0.880 17 V CB 1.507 33.271 31.823 -0.098 0.000 1.009 17 V HN 0.067 nan 8.190 nan 0.000 0.429 18 M N 3.824 123.409 119.600 -0.025 0.000 2.690 18 M HA 0.681 5.161 4.480 -0.000 0.000 0.302 18 M C -0.706 175.684 176.300 0.150 0.000 1.234 18 M CA -0.873 54.454 55.300 0.045 0.000 0.853 18 M CB 2.344 34.943 32.600 -0.002 0.000 1.748 18 M HN 0.476 nan 8.290 nan 0.000 0.469 19 M N 2.231 121.923 119.600 0.153 0.000 2.162 19 M HA 0.259 4.739 4.480 -0.000 0.000 0.356 19 M C -0.205 176.181 176.300 0.143 0.000 1.303 19 M CA 0.134 55.529 55.300 0.157 0.000 1.116 19 M CB 0.419 33.126 32.600 0.178 0.000 1.632 19 M HN 0.313 nan 8.290 nan 0.000 0.469 20 K N 2.033 122.481 120.400 0.081 0.000 2.286 20 K HA -0.065 4.255 4.320 -0.000 0.000 0.256 20 K C 0.954 177.558 176.600 0.007 0.000 0.999 20 K CA -0.097 56.221 56.287 0.051 0.000 0.908 20 K CB 0.397 32.906 32.500 0.014 0.000 0.981 20 K HN 0.465 nan 8.250 nan 0.000 0.500 21 K N 1.801 122.189 120.400 -0.020 0.000 2.074 21 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 21 K C 0.567 177.034 176.600 -0.221 0.000 1.048 21 K CA 2.103 58.341 56.287 -0.082 0.000 0.926 21 K CB -0.200 32.275 32.500 -0.041 0.000 0.713 21 K HN 0.615 nan 8.250 nan 0.000 0.444 22 N N 0.144 118.727 118.700 -0.194 0.000 2.610 22 N HA 0.094 4.833 4.740 -0.000 0.000 0.309 22 N C 0.163 175.541 175.510 -0.220 0.000 1.536 22 N CA -0.083 52.821 53.050 -0.244 0.000 0.954 22 N CB -0.296 38.118 38.487 -0.122 0.000 1.310 22 N HN 0.356 nan 8.380 nan 0.000 0.502 23 H N -0.283 118.755 119.070 -0.054 0.000 2.357 23 H HA -0.090 4.466 4.556 -0.000 0.000 0.296 23 H C 0.873 176.153 175.328 -0.081 0.000 1.108 23 H CA 1.500 57.492 56.048 -0.095 0.000 1.273 23 H CB -0.316 29.384 29.762 -0.104 0.000 1.367 23 H HN 0.161 nan 8.280 nan 0.000 0.498 24 E N -0.391 120.021 120.200 0.353 0.000 2.510 24 E HA -0.071 4.279 4.350 -0.000 0.000 0.202 24 E C 1.178 177.810 176.600 0.053 0.000 1.072 24 E CA 0.585 57.111 56.400 0.210 0.000 0.883 24 E CB -0.089 29.727 29.700 0.193 0.000 0.818 24 E HN 0.518 nan 8.360 nan 0.000 0.548 25 M N -0.731 118.873 119.600 0.007 0.000 2.308 25 M HA 0.198 4.678 4.480 -0.000 0.000 0.269 25 M C 0.085 176.374 176.300 -0.018 0.000 1.040 25 M CA 0.209 55.501 55.300 -0.013 0.000 1.024 25 M CB 0.676 33.258 32.600 -0.030 0.000 1.465 25 M HN -0.155 nan 8.290 nan 0.000 0.517 26 L N -0.667 120.542 121.223 -0.023 0.000 2.335 26 L HA 0.595 4.935 4.340 -0.000 0.000 0.268 26 L C -0.259 176.581 176.870 -0.050 0.000 1.016 26 L CA -0.831 53.985 54.840 -0.040 0.000 0.805 26 L CB 1.596 43.620 42.059 -0.058 0.000 1.311 26 L HN -0.015 nan 8.230 nan 0.000 0.456 27 E N -0.921 119.245 120.200 -0.056 0.000 2.416 27 E HA 0.518 4.868 4.350 -0.000 0.000 0.273 27 E C -0.197 176.370 176.600 -0.055 0.000 0.935 27 E CA -0.377 55.992 56.400 -0.052 0.000 0.784 27 E CB 2.097 31.780 29.700 -0.030 0.000 1.301 27 E HN 0.756 nan 8.360 nan 0.000 0.454 28 G N 1.778 110.560 108.800 -0.030 0.000 2.627 28 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.312 28 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.312 28 G C 0.606 175.529 174.900 0.040 0.000 1.299 28 G CA 0.701 45.805 45.100 0.006 0.000 0.989 28 G HN 0.613 nan 8.290 nan 0.000 0.547 29 N N 1.538 120.265 118.700 0.044 0.000 2.364 29 N HA -0.033 4.707 4.740 -0.000 0.000 0.183 29 N C 1.900 177.460 175.510 0.083 0.000 1.022 29 N CA 1.469 54.589 53.050 0.117 0.000 0.883 29 N CB -0.174 38.302 38.487 -0.018 0.000 0.965 29 N HN 0.610 nan 8.380 nan 0.000 0.438 30 E N 0.342 120.534 120.200 -0.014 0.000 2.516 30 E HA -0.042 4.308 4.350 -0.000 0.000 0.199 30 E C 1.341 177.870 176.600 -0.119 0.000 1.069 30 E CA 0.225 56.603 56.400 -0.036 0.000 0.876 30 E CB 0.006 29.686 29.700 -0.034 0.000 0.843 30 E HN 0.439 nan 8.360 nan 0.000 0.530 31 R N -0.366 119.944 120.500 -0.317 0.000 2.240 31 R HA 0.035 4.375 4.340 -0.000 0.000 0.203 31 R C 0.177 176.129 176.300 -0.580 0.000 1.011 31 R CA 0.458 56.242 56.100 -0.527 0.000 1.007 31 R CB 0.239 30.031 30.300 -0.846 0.000 0.911 31 R HN 0.101 nan 8.270 nan 0.000 0.468 32 Y N 0.453 120.771 120.300 0.030 0.000 2.567 32 Y HA 0.355 4.905 4.550 -0.000 0.000 0.333 32 Y C 0.053 175.961 175.900 0.014 0.000 1.106 32 Y CA -1.443 56.665 58.100 0.014 0.000 1.157 32 Y CB 1.207 39.664 38.460 -0.005 0.000 1.277 32 Y HN -0.022 nan 8.280 nan 0.000 0.490 33 E N -0.267 120.016 120.200 0.137 0.000 2.390 33 E HA 0.774 5.124 4.350 -0.000 0.000 0.280 33 E C -0.813 175.620 176.600 -0.278 0.000 0.992 33 E CA -1.187 55.240 56.400 0.045 0.000 0.790 33 E CB 2.404 32.202 29.700 0.164 0.000 1.248 33 E HN 0.975 nan 8.360 nan 0.000 0.447 34 G N 0.232 108.591 108.800 -0.734 0.000 2.359 34 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.314 34 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.314 34 G C -0.577 173.508 174.900 -1.359 0.000 1.364 34 G CA -0.334 43.788 45.100 -1.629 0.000 0.978 34 G HN 0.620 nan 8.290 nan 0.000 0.615 35 Y N -0.130 119.239 120.300 -1.553 0.000 2.114 35 Y HA -0.189 4.361 4.550 -0.000 0.000 0.282 35 Y C 3.005 178.802 175.900 -0.172 0.000 1.165 35 Y CA 3.233 60.978 58.100 -0.592 0.000 1.148 35 Y CB -0.333 38.042 38.460 -0.142 0.000 0.972 35 Y HN 0.556 nan 8.280 nan 0.000 0.504 36 C N -1.223 118.106 119.300 0.048 0.000 2.446 36 C HA -0.059 4.401 4.460 -0.000 0.000 0.279 36 C C 2.752 177.677 174.990 -0.108 0.000 1.366 36 C CA 0.713 59.732 59.018 0.001 0.000 1.763 36 C CB -1.100 26.708 27.740 0.115 0.000 1.929 36 C HN 0.504 nan 8.230 nan 0.000 0.509 37 V N 1.372 121.218 119.914 -0.113 0.000 2.307 37 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 37 V C 2.128 178.201 176.094 -0.035 0.000 1.045 37 V CA 2.211 64.491 62.300 -0.034 0.000 1.024 37 V CB -0.614 31.211 31.823 0.005 0.000 0.651 37 V HN 0.472 nan 8.190 nan 0.000 0.449 38 D N 0.009 120.375 120.400 -0.057 0.000 2.097 38 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 38 D C 1.944 178.143 176.300 -0.168 0.000 0.989 38 D CA 1.128 55.101 54.000 -0.044 0.000 0.827 38 D CB -0.385 40.452 40.800 0.062 0.000 0.966 38 D HN 0.353 nan 8.370 nan 0.000 0.456 39 L N 0.618 121.674 121.223 -0.278 0.000 2.265 39 L HA -0.009 4.331 4.340 -0.000 0.000 0.215 39 L C 1.942 178.632 176.870 -0.300 0.000 1.117 39 L CA 1.230 55.866 54.840 -0.341 0.000 0.782 39 L CB -0.489 41.279 42.059 -0.486 0.000 0.914 39 L HN -0.049 nan 8.230 nan 0.000 0.441 40 A N -0.727 121.937 122.820 -0.260 0.000 1.930 40 A HA 0.116 4.436 4.320 -0.000 0.000 0.215 40 A C 2.431 179.710 177.584 -0.509 0.000 1.176 40 A CA 1.174 53.007 52.037 -0.339 0.000 0.632 40 A CB -0.888 17.977 19.000 -0.225 0.000 0.819 40 A HN 0.505 nan 8.150 nan 0.000 0.445 41 A N -0.303 122.347 122.820 -0.283 0.000 1.898 41 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 41 A C 1.970 179.367 177.584 -0.311 0.000 1.181 41 A CA 1.575 53.496 52.037 -0.193 0.000 0.620 41 A CB -0.416 18.576 19.000 -0.013 0.000 0.819 41 A HN 0.427 nan 8.150 nan 0.000 0.442 42 E N 0.020 120.021 120.200 -0.331 0.000 2.077 42 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 42 E C 1.975 178.308 176.600 -0.444 0.000 0.989 42 E CA 1.165 57.292 56.400 -0.456 0.000 0.800 42 E CB -0.339 29.135 29.700 -0.376 0.000 0.746 42 E HN 0.725 nan 8.360 nan 0.000 0.452 43 I N 0.696 121.036 120.570 -0.384 0.000 2.493 43 I HA -0.187 3.983 4.170 -0.000 0.000 0.254 43 I C 2.380 178.129 176.117 -0.615 0.000 1.160 43 I CA 0.746 61.831 61.300 -0.359 0.000 1.445 43 I CB -0.269 37.579 38.000 -0.254 0.000 1.086 43 I HN -0.024 nan 8.210 nan 0.000 0.433 44 A N 0.807 123.134 122.820 -0.821 0.000 1.968 44 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 44 A C 2.350 179.528 177.584 -0.677 0.000 1.169 44 A CA 1.369 52.647 52.037 -1.266 0.000 0.638 44 A CB -0.246 18.200 19.000 -0.924 0.000 0.812 44 A HN 0.334 nan 8.150 nan 0.000 0.446 45 K N -0.348 119.812 120.400 -0.400 0.000 1.997 45 K HA -0.070 4.250 4.320 -0.000 0.000 0.212 45 K C 0.973 177.537 176.600 -0.060 0.000 1.033 45 K CA 0.910 57.086 56.287 -0.186 0.000 0.950 45 K CB -0.425 31.978 32.500 -0.161 0.000 0.751 45 K HN 0.627 nan 8.250 nan 0.000 0.444 46 H N -0.862 118.116 119.070 -0.153 0.000 2.996 46 H HA 0.017 4.573 4.556 -0.000 0.000 0.285 46 H C 0.445 175.701 175.328 -0.120 0.000 1.092 46 H CA -0.184 55.798 56.048 -0.109 0.000 1.221 46 H CB -0.210 29.502 29.762 -0.084 0.000 1.277 46 H HN 0.274 nan 8.280 nan 0.000 0.668 47 C N -0.407 118.851 119.300 -0.071 0.000 4.202 47 C HA 0.251 4.711 4.460 -0.000 0.000 0.333 47 C C 0.999 175.928 174.990 -0.102 0.000 2.116 47 C CA 0.458 59.423 59.018 -0.088 0.000 1.592 47 C CB -0.406 27.256 27.740 -0.130 0.000 2.912 47 C HN 0.772 nan 8.230 nan 0.000 0.558 48 G N 2.867 111.585 108.800 -0.137 0.000 2.415 48 G HA2 0.069 4.029 3.960 -0.000 0.000 0.189 48 G HA3 0.069 4.029 3.960 -0.000 0.000 0.189 48 G C -0.706 174.233 174.900 0.064 0.000 0.317 48 G CA 1.178 46.241 45.100 -0.062 0.000 0.991 48 G HN 2.047 nan 8.290 nan 0.000 0.415 49 F N -0.551 119.423 119.950 0.040 0.000 2.919 49 F HA 0.677 5.204 4.527 -0.000 0.000 0.330 49 F C -1.337 174.530 175.800 0.113 0.000 1.136 49 F CA -2.158 55.874 58.000 0.054 0.000 0.901 49 F CB 0.470 39.489 39.000 0.032 0.000 1.321 49 F HN 0.291 nan 8.300 nan 0.000 0.449 50 K N 2.024 122.781 120.400 0.595 0.000 2.138 50 K HA 0.561 4.881 4.320 -0.000 0.000 0.263 50 K C -1.348 175.561 176.600 0.515 0.000 0.965 50 K CA -0.406 56.154 56.287 0.454 0.000 0.868 50 K CB 2.025 34.642 32.500 0.194 0.000 1.083 50 K HN 0.841 nan 8.250 nan 0.000 0.443 51 Y N -1.225 119.215 120.300 0.234 0.000 2.615 51 Y HA 0.629 5.179 4.550 -0.000 0.000 0.341 51 Y C -0.878 175.070 175.900 0.080 0.000 1.089 51 Y CA -1.396 56.791 58.100 0.145 0.000 1.049 51 Y CB 1.376 40.009 38.460 0.289 0.000 1.296 51 Y HN 0.157 nan 8.280 nan 0.000 0.470 52 K N 2.700 123.110 120.400 0.017 0.000 2.426 52 K HA 0.456 4.776 4.320 -0.000 0.000 0.254 52 K C -1.525 175.100 176.600 0.043 0.000 0.936 52 K CA -0.632 55.617 56.287 -0.062 0.000 0.801 52 K CB 1.812 34.295 32.500 -0.028 0.000 1.139 52 K HN 0.914 nan 8.250 nan 0.000 0.424 53 L N 3.238 124.483 121.223 0.037 0.000 2.313 53 L HA 0.277 4.617 4.340 -0.000 0.000 0.282 53 L C 0.172 177.020 176.870 -0.038 0.000 1.092 53 L CA 0.027 54.887 54.840 0.034 0.000 0.831 53 L CB 0.912 42.982 42.059 0.019 0.000 1.159 53 L HN 0.444 nan 8.230 nan 0.000 0.442 54 T N 4.103 118.613 114.554 -0.073 0.000 2.824 54 T HA 0.461 4.811 4.350 -0.000 0.000 0.282 54 T C -0.007 174.612 174.700 -0.134 0.000 0.993 54 T CA -0.530 61.524 62.100 -0.075 0.000 0.967 54 T CB 1.766 70.610 68.868 -0.039 0.000 0.960 54 T HN 0.163 nan 8.240 nan 0.000 0.441 55 I N 3.376 123.865 120.570 -0.135 0.000 2.379 55 I HA 0.124 4.293 4.170 -0.000 0.000 0.290 55 I C 1.016 177.074 176.117 -0.098 0.000 1.063 55 I CA -0.659 60.552 61.300 -0.148 0.000 1.351 55 I CB 0.620 38.553 38.000 -0.112 0.000 1.410 55 I HN 0.412 nan 8.210 nan 0.000 0.505 56 V N 8.219 128.065 119.914 -0.115 0.000 2.678 56 V HA -0.086 4.034 4.120 -0.000 0.000 0.304 56 V C 1.753 177.812 176.094 -0.059 0.000 1.086 56 V CA 1.128 63.375 62.300 -0.089 0.000 1.246 56 V CB 0.752 32.503 31.823 -0.119 0.000 0.861 56 V HN 1.050 nan 8.190 nan 0.000 0.491 57 G N 5.260 114.040 108.800 -0.033 0.000 2.556 57 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.220 57 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.220 57 G C 0.847 175.739 174.900 -0.013 0.000 1.156 57 G CA 1.061 46.152 45.100 -0.016 0.000 0.766 57 G HN 1.070 nan 8.290 nan 0.000 0.583 58 D N -0.825 119.570 120.400 -0.009 0.000 2.342 58 D HA 0.262 4.902 4.640 -0.000 0.000 0.221 58 D C 1.554 177.847 176.300 -0.012 0.000 1.101 58 D CA 0.307 54.306 54.000 -0.001 0.000 0.837 58 D CB -0.637 40.174 40.800 0.018 0.000 0.938 58 D HN 0.561 nan 8.370 nan 0.000 0.508 59 G N 0.479 109.253 108.800 -0.042 0.000 2.249 59 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.273 59 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.273 59 G C 0.000 174.856 174.900 -0.073 0.000 1.036 59 G CA 0.531 45.592 45.100 -0.064 0.000 0.824 59 G HN 0.493 nan 8.290 nan 0.000 0.504 60 K N -1.955 118.398 120.400 -0.079 0.000 2.350 60 K HA 0.622 4.942 4.320 -0.000 0.000 0.241 60 K C 0.568 177.093 176.600 -0.125 0.000 0.994 60 K CA -1.109 55.160 56.287 -0.031 0.000 0.839 60 K CB 1.240 33.777 32.500 0.061 0.000 1.244 60 K HN -0.010 nan 8.250 nan 0.000 0.443 61 Y N 0.284 120.608 120.300 0.040 0.000 2.163 61 Y HA 0.154 4.704 4.550 -0.000 0.000 0.288 61 Y C 1.124 177.062 175.900 0.064 0.000 1.112 61 Y CA 0.953 59.071 58.100 0.031 0.000 1.104 61 Y CB 0.518 38.993 38.460 0.024 0.000 1.016 61 Y HN 0.726 nan 8.280 nan 0.000 0.497 62 G N -0.863 108.106 108.800 0.282 0.000 2.050 62 G HA2 0.533 4.493 3.960 -0.000 0.000 0.274 62 G HA3 0.533 4.493 3.960 -0.000 0.000 0.274 62 G C -1.929 173.195 174.900 0.373 0.000 1.733 62 G CA -0.174 45.103 45.100 0.294 0.000 0.905 62 G HN 0.422 nan 8.290 nan 0.000 0.728 63 A N 2.304 125.353 122.820 0.382 0.000 2.574 63 A HA 0.913 5.233 4.320 -0.000 0.000 0.297 63 A C -0.485 176.990 177.584 -0.181 0.000 1.062 63 A CA -0.796 51.347 52.037 0.176 0.000 0.686 63 A CB 1.863 20.901 19.000 0.063 0.000 1.285 63 A HN 0.979 nan 8.150 nan 0.000 0.403 64 R N 1.384 121.415 120.500 -0.782 0.000 2.368 64 R HA 0.305 4.645 4.340 -0.000 0.000 0.302 64 R C -0.970 175.012 176.300 -0.530 0.000 1.002 64 R CA -0.525 54.860 56.100 -1.191 0.000 0.929 64 R CB 0.898 30.074 30.300 -1.874 0.000 1.073 64 R HN 0.845 nan 8.270 nan 0.000 0.464 65 D N 3.189 123.362 120.400 -0.379 0.000 2.390 65 D HA 0.023 4.663 4.640 -0.000 0.000 0.249 65 D C 0.784 176.971 176.300 -0.188 0.000 1.144 65 D CA 0.335 54.212 54.000 -0.204 0.000 0.880 65 D CB 1.659 42.380 40.800 -0.131 0.000 1.182 65 D HN 0.663 nan 8.370 nan 0.000 0.451 66 A N 4.657 127.401 122.820 -0.127 0.000 1.859 66 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 66 A C 1.608 179.148 177.584 -0.073 0.000 1.198 66 A CA 2.035 54.017 52.037 -0.092 0.000 0.629 66 A CB -0.376 18.593 19.000 -0.051 0.000 0.830 66 A HN 0.685 nan 8.150 nan 0.000 0.446 67 D N -1.338 119.027 120.400 -0.057 0.000 2.191 67 D HA -0.015 4.625 4.640 -0.000 0.000 0.221 67 D C 2.369 178.643 176.300 -0.044 0.000 1.006 67 D CA 2.338 56.314 54.000 -0.041 0.000 0.910 67 D CB -0.734 40.048 40.800 -0.029 0.000 1.031 67 D HN 0.505 nan 8.370 nan 0.000 0.447 68 T N -0.711 113.816 114.554 -0.045 0.000 2.848 68 T HA -0.270 4.080 4.350 -0.000 0.000 0.269 68 T C 0.871 175.545 174.700 -0.044 0.000 1.081 68 T CA 1.260 63.337 62.100 -0.039 0.000 1.125 68 T CB -0.377 68.467 68.868 -0.039 0.000 0.848 68 T HN 0.123 nan 8.240 nan 0.000 0.503 69 K N 0.292 120.643 120.400 -0.081 0.000 3.117 69 K HA -0.109 4.211 4.320 -0.000 0.000 0.269 69 K C -0.517 176.023 176.600 -0.100 0.000 1.098 69 K CA 0.437 56.655 56.287 -0.114 0.000 0.785 69 K CB -1.564 30.913 32.500 -0.039 0.000 1.242 69 K HN 0.479 nan 8.250 nan 0.000 0.491 70 I N 0.267 120.779 120.570 -0.097 0.000 2.460 70 I HA 0.278 4.448 4.170 -0.000 0.000 0.298 70 I C 0.634 176.744 176.117 -0.011 0.000 0.989 70 I CA -0.520 60.816 61.300 0.060 0.000 1.173 70 I CB 0.864 38.896 38.000 0.053 0.000 1.338 70 I HN 0.029 nan 8.210 nan 0.000 0.456 71 W N 5.311 126.786 121.300 0.291 0.000 2.376 71 W HA 0.310 4.970 4.660 -0.000 0.000 0.322 71 W C 0.558 177.191 176.519 0.189 0.000 1.160 71 W CA -0.161 57.269 57.345 0.141 0.000 1.218 71 W CB 0.652 30.081 29.460 -0.051 0.000 1.205 71 W HN 0.529 nan 8.180 nan 0.000 0.559 72 N N 0.932 119.828 118.700 0.326 0.000 2.879 72 N HA 0.779 5.519 4.740 -0.000 0.000 0.329 72 N C 0.624 176.248 175.510 0.189 0.000 1.337 72 N CA 0.005 53.188 53.050 0.222 0.000 0.844 72 N CB -0.300 38.268 38.487 0.135 0.000 1.236 72 N HN 0.696 nan 8.380 nan 0.000 0.601 73 G N -0.584 108.284 108.800 0.114 0.000 2.598 73 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.269 73 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.269 73 G C 0.648 175.558 174.900 0.017 0.000 1.289 73 G CA 0.680 45.812 45.100 0.054 0.000 0.926 73 G HN 0.672 nan 8.290 nan 0.000 0.567 74 M N -0.414 119.166 119.600 -0.034 0.000 2.296 74 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 74 M C 2.696 178.942 176.300 -0.090 0.000 1.064 74 M CA 1.707 56.965 55.300 -0.071 0.000 1.109 74 M CB -0.442 32.099 32.600 -0.098 0.000 1.396 74 M HN 0.351 nan 8.290 nan 0.000 0.430 75 V N 0.223 120.096 119.914 -0.070 0.000 2.307 75 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 75 V C 2.626 178.560 176.094 -0.266 0.000 1.045 75 V CA 2.177 64.356 62.300 -0.202 0.000 1.024 75 V CB -1.677 30.024 31.823 -0.204 0.000 0.651 75 V HN 0.592 nan 8.190 nan 0.000 0.449 76 G N -0.576 108.171 108.800 -0.089 0.000 2.440 76 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 76 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 76 G C 1.451 176.270 174.900 -0.135 0.000 1.154 76 G CA 0.766 45.783 45.100 -0.138 0.000 0.767 76 G HN 0.563 nan 8.290 nan 0.000 0.552 77 E N -0.615 119.566 120.200 -0.032 0.000 2.338 77 E HA -0.030 4.320 4.350 -0.000 0.000 0.197 77 E C 2.251 178.800 176.600 -0.085 0.000 1.007 77 E CA 0.183 56.577 56.400 -0.011 0.000 0.849 77 E CB 0.008 29.697 29.700 -0.019 0.000 0.774 77 E HN 0.296 nan 8.360 nan 0.000 0.506 78 L N -0.428 120.688 121.223 -0.179 0.000 2.145 78 L HA -0.076 4.264 4.340 -0.000 0.000 0.201 78 L C 2.176 178.895 176.870 -0.252 0.000 1.075 78 L CA 0.894 55.608 54.840 -0.209 0.000 0.773 78 L CB -0.315 41.589 42.059 -0.259 0.000 0.936 78 L HN -0.061 nan 8.230 nan 0.000 0.451 79 V N -1.186 118.481 119.914 -0.412 0.000 2.407 79 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 79 V C 1.688 177.600 176.094 -0.302 0.000 1.055 79 V CA 1.435 63.447 62.300 -0.480 0.000 1.049 79 V CB -0.716 30.616 31.823 -0.818 0.000 0.662 79 V HN 0.385 nan 8.190 nan 0.000 0.455 80 Y N 0.504 120.786 120.300 -0.030 0.000 2.470 80 Y HA 0.480 5.030 4.550 -0.000 0.000 0.284 80 Y C 1.763 177.648 175.900 -0.025 0.000 1.188 80 Y CA -0.516 57.578 58.100 -0.010 0.000 1.269 80 Y CB -0.776 37.692 38.460 0.014 0.000 1.094 80 Y HN 0.302 nan 8.280 nan 0.000 0.518 81 G N 0.938 109.765 108.800 0.045 0.000 2.314 81 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.292 81 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.292 81 G C 1.061 175.969 174.900 0.013 0.000 1.059 81 G CA 0.375 45.481 45.100 0.010 0.000 0.982 81 G HN 0.272 nan 8.290 nan 0.000 0.505 82 K N -0.910 119.496 120.400 0.009 0.000 2.367 82 K HA 0.542 4.862 4.320 -0.000 0.000 0.195 82 K C 1.062 177.647 176.600 -0.024 0.000 1.060 82 K CA 1.049 57.339 56.287 0.005 0.000 1.022 82 K CB 1.015 33.531 32.500 0.026 0.000 0.894 82 K HN 1.074 nan 8.250 nan 0.000 0.540 83 A N 0.895 123.687 122.820 -0.046 0.000 2.475 83 A HA 0.444 4.764 4.320 -0.000 0.000 0.301 83 A C -0.423 177.108 177.584 -0.087 0.000 1.059 83 A CA -0.604 51.395 52.037 -0.065 0.000 0.710 83 A CB 1.197 20.156 19.000 -0.070 0.000 1.288 83 A HN -0.068 nan 8.150 nan 0.000 0.408 84 D N 0.273 120.612 120.400 -0.102 0.000 2.305 84 D HA 0.160 4.799 4.640 -0.000 0.000 0.206 84 D C 0.325 176.540 176.300 -0.141 0.000 0.974 84 D CA 1.246 55.169 54.000 -0.129 0.000 0.871 84 D CB 0.624 41.326 40.800 -0.163 0.000 0.947 84 D HN 0.509 nan 8.370 nan 0.000 0.516 85 I N -0.711 119.782 120.570 -0.128 0.000 2.984 85 I HA 0.445 4.615 4.170 -0.000 0.000 0.303 85 I C -2.029 174.032 176.117 -0.093 0.000 1.381 85 I CA -0.947 60.283 61.300 -0.115 0.000 0.988 85 I CB 2.214 40.150 38.000 -0.107 0.000 1.307 85 I HN -0.205 nan 8.210 nan 0.000 0.460 86 A N 7.420 130.187 122.820 -0.088 0.000 2.310 86 A HA 0.731 5.051 4.320 -0.000 0.000 0.304 86 A C -1.061 176.511 177.584 -0.020 0.000 1.231 86 A CA -0.367 51.630 52.037 -0.067 0.000 0.799 86 A CB 0.505 19.453 19.000 -0.087 0.000 1.162 86 A HN 0.545 nan 8.150 nan 0.000 0.486 87 I N 2.849 123.401 120.570 -0.029 0.000 2.460 87 I HA 0.583 4.753 4.170 -0.000 0.000 0.277 87 I C 0.302 176.410 176.117 -0.015 0.000 1.057 87 I CA 0.177 61.460 61.300 -0.028 0.000 1.179 87 I CB 0.976 38.929 38.000 -0.078 0.000 1.329 87 I HN 0.795 nan 8.210 nan 0.000 0.478 88 A N 7.545 130.399 122.820 0.057 0.000 2.511 88 A HA 0.653 4.973 4.320 -0.000 0.000 0.293 88 A C -2.758 174.827 177.584 0.002 0.000 1.098 88 A CA -0.848 51.201 52.037 0.020 0.000 0.643 88 A CB 1.118 20.079 19.000 -0.065 0.000 1.302 88 A HN 0.304 nan 8.150 nan 0.000 0.446 89 P HA 0.251 nan 4.420 nan 0.000 0.231 89 P C -0.750 176.025 177.300 -0.875 0.000 1.756 89 P CA 0.205 62.556 63.100 -1.249 0.000 0.990 89 P CB -0.467 30.152 31.700 -1.802 0.000 1.973 90 L N 2.050 123.119 121.223 -0.257 0.000 2.260 90 L HA 0.294 4.634 4.340 -0.000 0.000 0.289 90 L C 0.143 177.055 176.870 0.070 0.000 1.057 90 L CA 0.169 55.043 54.840 0.057 0.000 0.811 90 L CB 0.571 42.786 42.059 0.261 0.000 1.184 90 L HN -0.041 nan 8.230 nan 0.000 0.429 91 T N 6.264 120.833 114.554 0.025 0.000 2.901 91 T HA 0.324 4.674 4.350 -0.000 0.000 0.301 91 T C 0.493 175.021 174.700 -0.285 0.000 1.012 91 T CA 0.038 62.131 62.100 -0.011 0.000 1.135 91 T CB 0.151 69.005 68.868 -0.024 0.000 0.936 91 T HN 0.403 nan 8.240 nan 0.000 0.539 92 I N 4.138 124.391 120.570 -0.527 0.000 2.379 92 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 92 I C 0.973 176.844 176.117 -0.410 0.000 1.063 92 I CA -0.267 60.498 61.300 -0.891 0.000 1.351 92 I CB 0.343 37.876 38.000 -0.778 0.000 1.410 92 I HN 0.713 nan 8.210 nan 0.000 0.505 93 T N 3.319 117.715 114.554 -0.264 0.000 2.896 93 T HA 0.363 4.713 4.350 -0.000 0.000 0.297 93 T C 0.881 175.575 174.700 -0.011 0.000 1.108 93 T CA -0.912 61.135 62.100 -0.088 0.000 1.004 93 T CB 1.793 70.652 68.868 -0.016 0.000 1.159 93 T HN 0.195 nan 8.240 nan 0.000 0.499 94 L N 2.083 123.307 121.223 0.002 0.000 1.971 94 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 94 L C 3.222 180.130 176.870 0.063 0.000 1.072 94 L CA 2.622 57.478 54.840 0.026 0.000 0.758 94 L CB -1.630 40.439 42.059 0.017 0.000 0.889 94 L HN 0.882 nan 8.230 nan 0.000 0.433 95 V N -2.436 117.531 119.914 0.088 0.000 2.568 95 V HA -0.267 3.853 4.120 -0.000 0.000 0.253 95 V C 2.555 178.738 176.094 0.149 0.000 1.072 95 V CA 1.534 63.925 62.300 0.151 0.000 1.084 95 V CB -0.834 31.117 31.823 0.213 0.000 0.676 95 V HN 0.385 nan 8.190 nan 0.000 0.469 96 R N 0.253 120.820 120.500 0.112 0.000 2.075 96 R HA 0.009 4.349 4.340 -0.000 0.000 0.226 96 R C 2.418 178.725 176.300 0.012 0.000 1.114 96 R CA 1.430 57.538 56.100 0.013 0.000 0.972 96 R CB -0.314 30.103 30.300 0.195 0.000 0.869 96 R HN 0.621 nan 8.270 nan 0.000 0.437 97 E N 0.730 121.014 120.200 0.139 0.000 2.331 97 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 97 E C 1.441 178.043 176.600 0.003 0.000 1.008 97 E CA 0.902 57.372 56.400 0.116 0.000 0.843 97 E CB 0.053 29.840 29.700 0.144 0.000 0.761 97 E HN 0.432 nan 8.360 nan 0.000 0.507 98 E N 0.064 120.262 120.200 -0.004 0.000 2.274 98 E HA -0.116 4.233 4.350 -0.000 0.000 0.194 98 E C 1.952 178.513 176.600 -0.066 0.000 0.996 98 E CA 1.254 57.649 56.400 -0.009 0.000 0.840 98 E CB 0.316 30.044 29.700 0.045 0.000 0.772 98 E HN 0.256 nan 8.360 nan 0.000 0.491 99 V N -1.775 118.030 119.914 -0.181 0.000 3.612 99 V HA 0.292 4.412 4.120 -0.000 0.000 0.268 99 V C 0.680 176.571 176.094 -0.338 0.000 1.365 99 V CA -0.305 61.820 62.300 -0.291 0.000 1.044 99 V CB -0.256 31.233 31.823 -0.557 0.000 0.820 99 V HN 0.141 nan 8.190 nan 0.000 0.444 100 I N -3.277 117.097 120.570 -0.327 0.000 3.279 100 I HA 0.723 4.893 4.170 -0.000 0.000 0.315 100 I C -1.836 174.098 176.117 -0.304 0.000 1.225 100 I CA -0.791 60.296 61.300 -0.355 0.000 0.947 100 I CB 2.301 40.000 38.000 -0.502 0.000 1.293 100 I HN -0.180 nan 8.210 nan 0.000 0.468 101 D N 1.342 121.543 120.400 -0.331 0.000 2.252 101 D HA 0.582 5.222 4.640 -0.000 0.000 0.245 101 D C -1.469 174.628 176.300 -0.340 0.000 1.009 101 D CA 0.111 53.978 54.000 -0.220 0.000 0.870 101 D CB 2.485 43.215 40.800 -0.117 0.000 1.251 101 D HN 0.277 nan 8.370 nan 0.000 0.460 102 F N 0.304 120.239 119.950 -0.024 0.000 2.579 102 F HA 0.287 4.814 4.527 -0.000 0.000 0.324 102 F C 1.068 176.881 175.800 0.021 0.000 1.058 102 F CA -0.638 57.364 58.000 0.003 0.000 0.944 102 F CB 1.690 40.690 39.000 -0.001 0.000 1.245 102 F HN 0.162 nan 8.300 nan 0.000 0.477 103 S N 1.084 116.964 115.700 0.300 0.000 2.738 103 S HA 0.529 4.999 4.470 -0.000 0.000 0.284 103 S C -0.466 174.237 174.600 0.173 0.000 1.146 103 S CA -1.056 57.260 58.200 0.193 0.000 0.997 103 S CB 0.821 64.134 63.200 0.188 0.000 1.081 103 S HN 0.355 nan 8.310 nan 0.000 0.553 104 K N 2.100 122.574 120.400 0.123 0.000 2.355 104 K HA 0.287 4.607 4.320 -0.000 0.000 0.270 104 K C -2.290 174.368 176.600 0.096 0.000 1.003 104 K CA -1.745 54.589 56.287 0.079 0.000 0.957 104 K CB -0.334 32.205 32.500 0.064 0.000 0.939 104 K HN 0.529 nan 8.250 nan 0.000 0.482 105 P HA -0.049 nan 4.420 nan 0.000 0.268 105 P C 0.014 177.339 177.300 0.041 0.000 1.208 105 P CA 0.194 63.253 63.100 -0.069 0.000 0.777 105 P CB 0.161 31.747 31.700 -0.189 0.000 0.875 106 F N -0.470 119.528 119.950 0.079 0.000 2.706 106 F HA 0.595 5.122 4.527 -0.000 0.000 0.313 106 F C 0.274 176.142 175.800 0.113 0.000 1.096 106 F CA -0.704 57.368 58.000 0.120 0.000 1.219 106 F CB 0.362 39.478 39.000 0.193 0.000 1.051 106 F HN 0.149 nan 8.300 nan 0.000 0.568 107 M N 0.558 120.016 119.600 -0.238 0.000 2.447 107 M HA 0.376 4.856 4.480 -0.000 0.000 0.292 107 M C -1.779 174.230 176.300 -0.485 0.000 1.083 107 M CA -0.049 55.091 55.300 -0.266 0.000 0.907 107 M CB 1.787 34.261 32.600 -0.210 0.000 1.829 107 M HN -0.082 nan 8.290 nan 0.000 0.518 108 S N 4.393 119.859 115.700 -0.389 0.000 2.651 108 S HA 0.947 5.417 4.470 -0.000 0.000 0.291 108 S C -1.027 173.297 174.600 -0.461 0.000 1.141 108 S CA -0.745 57.210 58.200 -0.407 0.000 1.027 108 S CB 1.579 64.622 63.200 -0.261 0.000 1.043 108 S HN 0.610 nan 8.310 nan 0.000 0.530 109 L N -1.014 119.942 121.223 -0.445 0.000 3.064 109 L HA 0.994 5.334 4.340 -0.000 0.000 0.282 109 L C -0.650 176.036 176.870 -0.307 0.000 1.045 109 L CA -0.748 53.864 54.840 -0.380 0.000 0.986 109 L CB 0.936 42.702 42.059 -0.487 0.000 1.571 109 L HN 0.799 nan 8.230 nan 0.000 0.377 110 G N 0.057 108.707 108.800 -0.249 0.000 2.720 110 G HA2 0.587 4.547 3.960 -0.000 0.000 0.295 110 G HA3 0.587 4.547 3.960 -0.000 0.000 0.295 110 G C -1.249 173.510 174.900 -0.235 0.000 1.437 110 G CA -0.796 44.149 45.100 -0.258 0.000 0.886 110 G HN 0.663 nan 8.290 nan 0.000 0.509 111 I N 1.826 122.203 120.570 -0.322 0.000 2.618 111 I HA 0.260 4.430 4.170 -0.000 0.000 0.284 111 I C 1.019 177.031 176.117 -0.176 0.000 1.146 111 I CA 0.365 61.503 61.300 -0.270 0.000 1.425 111 I CB 0.955 38.698 38.000 -0.428 0.000 1.383 111 I HN 0.603 nan 8.210 nan 0.000 0.562 112 S N 6.539 122.179 115.700 -0.101 0.000 2.811 112 S HA 0.755 5.225 4.470 -0.000 0.000 0.311 112 S C -0.664 173.913 174.600 -0.037 0.000 1.152 112 S CA -0.954 57.214 58.200 -0.054 0.000 0.864 112 S CB 1.963 65.147 63.200 -0.027 0.000 1.226 112 S HN 0.412 nan 8.310 nan 0.000 0.541 113 I N 1.059 121.619 120.570 -0.016 0.000 2.530 113 I HA 0.483 4.653 4.170 -0.000 0.000 0.297 113 I C -0.574 175.549 176.117 0.010 0.000 1.011 113 I CA -0.621 60.668 61.300 -0.018 0.000 1.107 113 I CB 1.957 39.944 38.000 -0.022 0.000 1.285 113 I HN 0.610 nan 8.210 nan 0.000 0.436 114 M N 7.815 127.431 119.600 0.027 0.000 2.326 114 M HA 0.676 5.156 4.480 -0.000 0.000 0.306 114 M C -1.555 174.788 176.300 0.071 0.000 1.054 114 M CA -0.550 54.798 55.300 0.079 0.000 0.922 114 M CB 2.178 34.876 32.600 0.162 0.000 1.632 114 M HN 0.652 nan 8.290 nan 0.000 0.436 115 I N 0.274 120.883 120.570 0.065 0.000 3.095 115 I HA 0.560 4.730 4.170 -0.000 0.000 0.310 115 I C -1.367 174.791 176.117 0.068 0.000 1.196 115 I CA -1.128 60.206 61.300 0.056 0.000 0.985 115 I CB 2.196 40.214 38.000 0.028 0.000 1.250 115 I HN 0.703 nan 8.210 nan 0.000 0.446 116 K N 2.669 123.111 120.400 0.070 0.000 2.270 116 K HA 0.244 4.564 4.320 -0.000 0.000 0.276 116 K C -0.290 176.338 176.600 0.048 0.000 1.023 116 K CA -0.444 55.882 56.287 0.065 0.000 0.955 116 K CB 0.852 33.392 32.500 0.068 0.000 0.975 116 K HN 0.582 nan 8.250 nan 0.000 0.471 117 K N 1.748 122.174 120.400 0.043 0.000 2.402 117 K HA -0.053 4.267 4.320 -0.000 0.000 0.279 117 K C 0.565 177.183 176.600 0.029 0.000 1.082 117 K CA 1.216 57.523 56.287 0.033 0.000 1.080 117 K CB 0.221 32.739 32.500 0.030 0.000 0.899 117 K HN 0.938 nan 8.250 nan 0.000 0.469 118 G N 2.320 111.135 108.800 0.025 0.000 2.367 118 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.181 118 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.181 118 G C 0.038 174.950 174.900 0.021 0.000 1.000 118 G CA -0.491 44.622 45.100 0.022 0.000 0.693 118 G HN 0.555 nan 8.290 nan 0.000 0.480 119 T N 4.078 118.646 114.554 0.024 0.000 2.834 119 T HA 0.456 4.806 4.350 -0.000 0.000 0.298 119 T C -1.666 173.041 174.700 0.011 0.000 0.966 119 T CA -0.192 61.920 62.100 0.021 0.000 1.141 119 T CB 1.714 70.597 68.868 0.025 0.000 0.905 119 T HN 0.185 nan 8.240 nan 0.000 0.535 120 P HA 0.235 nan 4.420 nan 0.000 0.232 120 P C -0.831 176.464 177.300 -0.009 0.000 1.738 120 P CA 0.007 63.108 63.100 0.000 0.000 0.948 120 P CB -0.255 31.445 31.700 0.001 0.000 1.943 121 I N 1.023 121.586 120.570 -0.012 0.000 2.569 121 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 121 I C 0.823 176.929 176.117 -0.018 0.000 1.088 121 I CA -0.548 60.737 61.300 -0.026 0.000 1.047 121 I CB 2.531 40.506 38.000 -0.042 0.000 1.237 121 I HN 0.046 nan 8.210 nan 0.000 0.421 122 E N 2.749 122.938 120.200 -0.019 0.000 2.676 122 E HA 0.140 4.490 4.350 -0.000 0.000 0.225 122 E C -0.127 176.468 176.600 -0.008 0.000 0.944 122 E CA 0.023 56.417 56.400 -0.009 0.000 1.156 122 E CB 1.244 30.942 29.700 -0.005 0.000 1.117 122 E HN 0.709 nan 8.360 nan 0.000 0.523 123 S N -1.490 114.200 115.700 -0.017 0.000 2.636 123 S HA 0.573 5.043 4.470 -0.000 0.000 0.268 123 S C 0.567 175.159 174.600 -0.012 0.000 1.159 123 S CA -0.298 57.900 58.200 -0.003 0.000 0.815 123 S CB 1.136 64.339 63.200 0.006 0.000 1.130 123 S HN -0.043 nan 8.310 nan 0.000 0.471 124 A N 0.411 123.255 122.820 0.039 0.000 1.968 124 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 124 A C 1.909 179.516 177.584 0.038 0.000 1.169 124 A CA 1.702 53.785 52.037 0.076 0.000 0.638 124 A CB -1.073 18.097 19.000 0.284 0.000 0.812 124 A HN 0.926 nan 8.150 nan 0.000 0.446 125 E N -0.079 120.138 120.200 0.028 0.000 2.106 125 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 125 E C 1.239 177.821 176.600 -0.030 0.000 0.984 125 E CA 1.127 57.529 56.400 0.002 0.000 0.806 125 E CB -0.059 29.637 29.700 -0.006 0.000 0.750 125 E HN 0.516 nan 8.360 nan 0.000 0.458 126 D N 0.684 121.060 120.400 -0.040 0.000 2.103 126 D HA -0.220 4.420 4.640 -0.000 0.000 0.190 126 D C 2.084 178.326 176.300 -0.097 0.000 0.997 126 D CA 1.065 55.031 54.000 -0.056 0.000 0.833 126 D CB -0.450 40.319 40.800 -0.051 0.000 0.961 126 D HN 0.227 nan 8.370 nan 0.000 0.447 127 L N 0.475 121.596 121.223 -0.169 0.000 2.013 127 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 127 L C 2.574 179.290 176.870 -0.258 0.000 1.073 127 L CA 1.361 56.008 54.840 -0.321 0.000 0.753 127 L CB -0.512 41.146 42.059 -0.668 0.000 0.890 127 L HN 0.034 nan 8.230 nan 0.000 0.432 128 S N -0.364 115.238 115.700 -0.163 0.000 2.400 128 S HA -0.198 4.272 4.470 -0.000 0.000 0.232 128 S C 1.849 176.439 174.600 -0.017 0.000 1.025 128 S CA 1.427 59.612 58.200 -0.025 0.000 0.993 128 S CB -0.058 63.170 63.200 0.046 0.000 0.808 128 S HN 0.349 nan 8.310 nan 0.000 0.478 129 K N 0.194 120.572 120.400 -0.037 0.000 2.393 129 K HA 0.098 4.417 4.320 -0.000 0.000 0.193 129 K C 0.472 177.048 176.600 -0.040 0.000 1.026 129 K CA 0.039 56.309 56.287 -0.028 0.000 1.064 129 K CB 0.335 32.821 32.500 -0.022 0.000 0.833 129 K HN 0.555 nan 8.250 nan 0.000 0.521 130 Q N -1.853 117.910 119.800 -0.060 0.000 2.495 130 Q HA 0.344 4.684 4.340 -0.000 0.000 0.283 130 Q C 0.209 176.151 176.000 -0.096 0.000 1.097 130 Q CA -0.680 55.087 55.803 -0.060 0.000 0.836 130 Q CB 1.342 30.052 28.738 -0.047 0.000 1.426 130 Q HN -0.179 nan 8.270 nan 0.000 0.459 131 T N -1.362 113.147 114.554 -0.075 0.000 2.964 131 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 131 T C 0.994 175.671 174.700 -0.038 0.000 0.982 131 T CA 0.453 62.497 62.100 -0.094 0.000 0.959 131 T CB 0.057 68.896 68.868 -0.050 0.000 1.141 131 T HN 0.649 nan 8.240 nan 0.000 0.494 132 E N 1.793 121.986 120.200 -0.012 0.000 2.070 132 E HA -0.060 4.290 4.350 -0.000 0.000 0.197 132 E C 0.213 176.836 176.600 0.039 0.000 1.004 132 E CA 1.003 57.412 56.400 0.014 0.000 0.805 132 E CB -0.341 29.366 29.700 0.012 0.000 0.744 132 E HN 0.529 nan 8.360 nan 0.000 0.451 133 I N 0.961 121.556 120.570 0.042 0.000 2.315 133 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 133 I C 0.043 176.251 176.117 0.151 0.000 1.006 133 I CA -0.755 60.596 61.300 0.085 0.000 1.265 133 I CB 1.446 39.481 38.000 0.058 0.000 1.387 133 I HN 0.045 nan 8.210 nan 0.000 0.475 134 A N 6.949 129.889 122.820 0.199 0.000 2.302 134 A HA 0.727 5.047 4.320 -0.000 0.000 0.285 134 A C -0.967 176.748 177.584 0.218 0.000 1.105 134 A CA -0.160 52.032 52.037 0.258 0.000 0.816 134 A CB 0.494 19.664 19.000 0.282 0.000 1.067 134 A HN 0.696 nan 8.150 nan 0.000 0.489 135 Y N -1.367 118.979 120.300 0.076 0.000 2.544 135 Y HA 0.790 5.340 4.550 -0.000 0.000 0.342 135 Y C 0.060 175.911 175.900 -0.082 0.000 1.062 135 Y CA -0.655 57.320 58.100 -0.209 0.000 1.023 135 Y CB 0.851 39.213 38.460 -0.163 0.000 1.308 135 Y HN 1.039 nan 8.280 nan 0.000 0.457 136 G N 0.154 108.949 108.800 -0.009 0.000 2.782 136 G HA2 0.690 4.650 3.960 -0.000 0.000 0.304 136 G HA3 0.690 4.650 3.960 -0.000 0.000 0.304 136 G C -1.197 173.865 174.900 0.271 0.000 1.315 136 G CA -0.412 44.705 45.100 0.029 0.000 0.791 136 G HN 1.259 nan 8.290 nan 0.000 0.519 137 T N -2.826 112.005 114.554 0.461 0.000 2.754 137 T HA 0.616 4.966 4.350 -0.000 0.000 0.296 137 T C -0.906 174.174 174.700 0.635 0.000 1.205 137 T CA -0.612 61.771 62.100 0.471 0.000 1.009 137 T CB 1.377 70.472 68.868 0.378 0.000 1.368 137 T HN 0.969 nan 8.240 nan 0.000 0.509 138 L N 1.597 123.092 121.223 0.453 0.000 2.483 138 L HA 0.307 4.647 4.340 -0.000 0.000 0.276 138 L C 1.263 178.304 176.870 0.284 0.000 1.213 138 L CA 0.557 55.625 54.840 0.380 0.000 0.843 138 L CB 0.369 42.583 42.059 0.259 0.000 1.107 138 L HN 0.932 nan 8.230 nan 0.000 0.487 139 D N 0.488 121.024 120.400 0.227 0.000 2.103 139 D HA -0.069 4.571 4.640 -0.000 0.000 0.199 139 D C 0.532 176.856 176.300 0.040 0.000 0.978 139 D CA 1.380 55.437 54.000 0.096 0.000 0.829 139 D CB 0.377 41.241 40.800 0.107 0.000 0.981 139 D HN 0.571 nan 8.370 nan 0.000 0.464 140 S N -0.246 115.516 115.700 0.105 0.000 2.438 140 S HA 0.592 5.062 4.470 -0.000 0.000 0.227 140 S C 0.123 174.811 174.600 0.146 0.000 1.265 140 S CA -0.412 57.850 58.200 0.103 0.000 1.265 140 S CB 1.001 64.271 63.200 0.117 0.000 0.987 140 S HN 0.318 nan 8.310 nan 0.000 0.502 141 G N 0.786 109.647 108.800 0.103 0.000 2.816 141 G HA2 0.475 4.435 3.960 -0.000 0.000 0.288 141 G HA3 0.475 4.435 3.960 -0.000 0.000 0.288 141 G C 0.747 175.669 174.900 0.037 0.000 1.334 141 G CA -0.357 44.780 45.100 0.062 0.000 0.978 141 G HN 0.286 nan 8.290 nan 0.000 0.493 142 S N -1.079 114.617 115.700 -0.006 0.000 2.399 142 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 142 S C 2.072 176.683 174.600 0.018 0.000 1.022 142 S CA 2.171 60.372 58.200 0.001 0.000 0.983 142 S CB -0.627 62.550 63.200 -0.038 0.000 0.803 142 S HN 0.482 nan 8.310 nan 0.000 0.480 143 T N 2.363 116.928 114.554 0.019 0.000 2.684 143 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 143 T C 1.748 176.612 174.700 0.274 0.000 1.036 143 T CA 1.730 63.891 62.100 0.101 0.000 1.148 143 T CB -0.350 68.572 68.868 0.089 0.000 0.863 143 T HN 0.598 nan 8.240 nan 0.000 0.436 144 K N 0.726 121.251 120.400 0.209 0.000 2.057 144 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 144 K C 2.226 178.827 176.600 0.002 0.000 1.049 144 K CA 1.224 57.634 56.287 0.205 0.000 0.931 144 K CB 0.045 32.586 32.500 0.068 0.000 0.714 144 K HN 0.144 nan 8.250 nan 0.000 0.440 145 E N 0.256 120.434 120.200 -0.037 0.000 2.106 145 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 145 E C 1.734 178.226 176.600 -0.181 0.000 0.984 145 E CA 0.804 57.118 56.400 -0.143 0.000 0.806 145 E CB -0.420 29.247 29.700 -0.055 0.000 0.750 145 E HN 0.356 nan 8.360 nan 0.000 0.458 146 F N 1.047 120.861 119.950 -0.227 0.000 2.065 146 F HA -0.267 4.260 4.527 0.000 0.000 0.298 146 F C 2.006 177.556 175.800 -0.417 0.000 1.112 146 F CA 1.508 59.303 58.000 -0.341 0.000 1.212 146 F CB -0.488 38.229 39.000 -0.473 0.000 0.975 146 F HN -0.089 nan 8.300 nan 0.000 0.476 147 F N 0.278 120.028 119.950 -0.333 0.000 2.234 147 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 147 F C 2.665 177.955 175.800 -0.850 0.000 1.087 147 F CA 1.520 59.285 58.000 -0.393 0.000 1.340 147 F CB -0.741 38.316 39.000 0.094 0.000 1.031 147 F HN -0.093 nan 8.300 nan 0.000 0.500 148 R N 0.441 120.229 120.500 -1.187 0.000 2.235 148 R HA -0.029 4.311 4.340 -0.000 0.000 0.213 148 R C 1.103 176.991 176.300 -0.686 0.000 1.059 148 R CA 0.762 55.873 56.100 -1.648 0.000 0.997 148 R CB 0.094 29.611 30.300 -1.305 0.000 0.884 148 R HN 0.086 nan 8.270 nan 0.000 0.462 149 R N -0.134 120.062 120.500 -0.508 0.000 2.509 149 R HA 0.154 4.494 4.340 -0.000 0.000 0.300 149 R C -0.020 176.085 176.300 -0.326 0.000 0.985 149 R CA -0.023 55.885 56.100 -0.320 0.000 1.092 149 R CB 0.859 31.015 30.300 -0.241 0.000 1.237 149 R HN -0.063 nan 8.270 nan 0.000 0.546 150 S N 0.752 116.214 115.700 -0.396 0.000 2.513 150 S HA 0.230 4.700 4.470 -0.000 0.000 0.276 150 S C 0.873 175.405 174.600 -0.114 0.000 1.254 150 S CA -0.330 57.671 58.200 -0.331 0.000 1.053 150 S CB 1.071 64.035 63.200 -0.394 0.000 0.958 150 S HN 0.138 nan 8.310 nan 0.000 0.491 151 K N 3.637 123.986 120.400 -0.085 0.000 2.354 151 K HA 0.279 4.599 4.320 -0.000 0.000 0.194 151 K C 0.110 176.690 176.600 -0.032 0.000 1.038 151 K CA 0.074 56.340 56.287 -0.036 0.000 1.052 151 K CB 0.111 32.589 32.500 -0.036 0.000 0.861 151 K HN 0.624 nan 8.250 nan 0.000 0.535 152 I N 1.839 122.379 120.570 -0.051 0.000 2.683 152 I HA -0.133 4.037 4.170 -0.000 0.000 0.286 152 I C 1.696 177.738 176.117 -0.125 0.000 1.175 152 I CA -0.269 60.956 61.300 -0.125 0.000 1.429 152 I CB 0.972 38.826 38.000 -0.244 0.000 1.371 152 I HN 0.159 nan 8.210 nan 0.000 0.569 153 A N 6.887 129.633 122.820 -0.122 0.000 1.852 153 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 153 A C 2.183 179.738 177.584 -0.049 0.000 1.215 153 A CA 2.324 54.322 52.037 -0.066 0.000 0.641 153 A CB -0.957 18.004 19.000 -0.065 0.000 0.838 153 A HN 0.645 nan 8.150 nan 0.000 0.450 154 V N -0.723 119.096 119.914 -0.158 0.000 2.250 154 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 154 V C 2.429 178.637 176.094 0.190 0.000 1.060 154 V CA 2.494 64.753 62.300 -0.069 0.000 1.030 154 V CB -1.235 30.465 31.823 -0.206 0.000 0.643 154 V HN 0.548 nan 8.190 nan 0.000 0.445 155 F N 0.224 120.301 119.950 0.212 0.000 2.186 155 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 155 F C 2.409 178.423 175.800 0.357 0.000 1.090 155 F CA 1.075 59.288 58.000 0.355 0.000 1.307 155 F CB -1.194 37.911 39.000 0.175 0.000 1.019 155 F HN 0.247 nan 8.300 nan 0.000 0.489 156 D N 0.591 121.212 120.400 0.369 0.000 2.218 156 D HA -0.186 4.454 4.640 -0.000 0.000 0.204 156 D C 2.147 178.647 176.300 0.333 0.000 0.976 156 D CA 0.931 55.125 54.000 0.324 0.000 0.853 156 D CB 0.030 40.938 40.800 0.179 0.000 0.939 156 D HN 0.313 nan 8.370 nan 0.000 0.481 157 K N -0.417 120.153 120.400 0.282 0.000 2.137 157 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 157 K C 2.364 179.154 176.600 0.316 0.000 1.052 157 K CA 0.250 56.679 56.287 0.236 0.000 0.961 157 K CB 0.103 32.701 32.500 0.163 0.000 0.741 157 K HN 0.066 nan 8.250 nan 0.000 0.452 158 M N -0.175 119.680 119.600 0.425 0.000 2.132 158 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 158 M C 1.996 178.575 176.300 0.464 0.000 1.065 158 M CA 1.434 57.045 55.300 0.519 0.000 1.122 158 M CB -0.336 32.596 32.600 0.553 0.000 1.365 158 M HN 0.403 nan 8.290 nan 0.000 0.411 159 W N 0.592 122.072 121.300 0.300 0.000 2.402 159 W HA -0.157 4.503 4.660 -0.000 0.000 0.286 159 W C 1.459 178.070 176.519 0.154 0.000 1.221 159 W CA 1.454 58.933 57.345 0.223 0.000 1.257 159 W CB -0.247 29.380 29.460 0.279 0.000 1.120 159 W HN 0.128 nan 8.180 nan 0.000 0.551 160 T N 0.355 114.939 114.554 0.049 0.000 2.915 160 T HA -0.258 4.092 4.350 -0.000 0.000 0.269 160 T C 1.257 175.881 174.700 -0.127 0.000 1.071 160 T CA 1.753 63.796 62.100 -0.095 0.000 1.132 160 T CB -0.560 68.346 68.868 0.064 0.000 0.878 160 T HN 0.362 nan 8.240 nan 0.000 0.479 161 Y N 1.379 121.600 120.300 -0.132 0.000 2.206 161 Y HA 0.067 4.617 4.550 -0.000 0.000 0.292 161 Y C 2.169 177.881 175.900 -0.314 0.000 1.123 161 Y CA 1.078 59.074 58.100 -0.173 0.000 1.142 161 Y CB -0.446 37.950 38.460 -0.107 0.000 1.006 161 Y HN 0.079 nan 8.280 nan 0.000 0.518 162 M N 0.615 119.785 119.600 -0.717 0.000 2.065 162 M HA -0.198 4.282 4.480 -0.000 0.000 0.259 162 M C 2.126 178.001 176.300 -0.708 0.000 1.069 162 M CA 2.350 57.118 55.300 -0.886 0.000 1.110 162 M CB -0.428 31.864 32.600 -0.513 0.000 1.328 162 M HN 0.288 nan 8.290 nan 0.000 0.405 163 R N -0.322 119.729 120.500 -0.748 0.000 2.377 163 R HA 0.017 4.357 4.340 -0.000 0.000 0.207 163 R C 0.872 176.961 176.300 -0.352 0.000 1.075 163 R CA 1.374 57.116 56.100 -0.598 0.000 1.035 163 R CB -0.567 29.102 30.300 -1.051 0.000 0.857 163 R HN 0.093 nan 8.270 nan 0.000 0.475 164 S N -1.156 114.310 115.700 -0.390 0.000 2.787 164 S HA 0.448 4.918 4.470 -0.000 0.000 0.255 164 S C -0.030 174.394 174.600 -0.294 0.000 1.051 164 S CA -0.119 57.919 58.200 -0.269 0.000 1.124 164 S CB 0.861 63.939 63.200 -0.203 0.000 1.104 164 S HN 0.531 nan 8.310 nan 0.000 0.623 165 A N 1.909 124.445 122.820 -0.473 0.000 2.425 165 A HA 0.539 4.859 4.320 -0.000 0.000 0.249 165 A C 0.018 177.437 177.584 -0.275 0.000 1.084 165 A CA 0.243 52.001 52.037 -0.465 0.000 0.781 165 A CB 0.303 18.806 19.000 -0.828 0.000 1.019 165 A HN 0.411 nan 8.150 nan 0.000 0.490 166 E N 1.910 122.005 120.200 -0.174 0.000 2.275 166 E HA 0.430 4.780 4.350 -0.000 0.000 0.270 166 E C -2.398 174.153 176.600 -0.082 0.000 0.882 166 E CA -1.553 54.779 56.400 -0.113 0.000 0.758 166 E CB 1.604 31.257 29.700 -0.080 0.000 1.195 166 E HN 0.755 nan 8.360 nan 0.000 0.419 167 P HA 0.048 nan 4.420 nan 0.000 0.274 167 P C -0.100 177.133 177.300 -0.112 0.000 1.246 167 P CA -0.462 62.592 63.100 -0.077 0.000 0.795 167 P CB 0.927 32.589 31.700 -0.063 0.000 1.006 168 S N -0.211 115.435 115.700 -0.090 0.000 2.642 168 S HA -0.026 4.444 4.470 -0.000 0.000 0.308 168 S C 1.194 175.694 174.600 -0.167 0.000 1.255 168 S CA -0.104 58.036 58.200 -0.100 0.000 1.057 168 S CB -0.249 62.965 63.200 0.022 0.000 0.785 168 S HN 0.377 nan 8.310 nan 0.000 0.500 169 V N 3.729 123.432 119.914 -0.351 0.000 3.647 169 V HA 0.454 4.574 4.120 -0.000 0.000 0.279 169 V C 0.003 175.965 176.094 -0.221 0.000 1.314 169 V CA -0.143 61.991 62.300 -0.277 0.000 1.125 169 V CB -0.912 30.669 31.823 -0.404 0.000 0.907 169 V HN 0.597 nan 8.190 nan 0.000 0.434 170 F N 1.820 121.813 119.950 0.073 0.000 2.394 170 F HA 0.708 5.235 4.527 -0.000 0.000 0.340 170 F C 0.364 176.220 175.800 0.093 0.000 1.105 170 F CA -0.909 57.167 58.000 0.127 0.000 1.124 170 F CB 1.581 40.641 39.000 0.100 0.000 1.145 170 F HN 0.056 nan 8.300 nan 0.000 0.505 171 V N 1.342 121.453 119.914 0.329 0.000 3.096 171 V HA 0.587 4.707 4.120 -0.000 0.000 0.319 171 V C 0.847 177.046 176.094 0.176 0.000 1.103 171 V CA -0.956 61.445 62.300 0.169 0.000 1.016 171 V CB 1.877 33.741 31.823 0.068 0.000 1.090 171 V HN 0.853 nan 8.190 nan 0.000 0.449 172 R N 0.493 121.059 120.500 0.111 0.000 2.100 172 R HA 0.143 4.483 4.340 -0.000 0.000 0.220 172 R C 0.832 177.209 176.300 0.128 0.000 1.091 172 R CA 1.429 57.593 56.100 0.107 0.000 0.986 172 R CB 0.086 30.426 30.300 0.067 0.000 0.888 172 R HN 1.039 nan 8.270 nan 0.000 0.444 173 T N -4.719 109.906 114.554 0.118 0.000 2.865 173 T HA 0.237 4.587 4.350 -0.000 0.000 0.294 173 T C 0.650 175.443 174.700 0.156 0.000 1.119 173 T CA -0.704 61.483 62.100 0.145 0.000 1.007 173 T CB 1.821 70.748 68.868 0.098 0.000 1.225 173 T HN -0.075 nan 8.240 nan 0.000 0.515 174 T N 1.005 115.685 114.554 0.209 0.000 2.833 174 T HA 0.016 4.366 4.350 -0.000 0.000 0.269 174 T C 2.351 177.121 174.700 0.118 0.000 1.054 174 T CA 1.431 63.677 62.100 0.243 0.000 1.135 174 T CB -0.763 68.278 68.868 0.288 0.000 0.869 174 T HN 0.826 nan 8.240 nan 0.000 0.466 175 A N 1.610 124.485 122.820 0.092 0.000 1.902 175 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 175 A C 2.234 179.813 177.584 -0.008 0.000 1.181 175 A CA 1.613 53.683 52.037 0.054 0.000 0.623 175 A CB -0.543 18.489 19.000 0.055 0.000 0.818 175 A HN 0.528 nan 8.150 nan 0.000 0.443 176 E N -0.936 119.246 120.200 -0.030 0.000 2.077 176 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 176 E C 2.162 178.643 176.600 -0.199 0.000 0.989 176 E CA 0.839 57.189 56.400 -0.084 0.000 0.800 176 E CB -0.325 29.342 29.700 -0.055 0.000 0.746 176 E HN 0.616 nan 8.360 nan 0.000 0.452 177 G N 0.486 109.067 108.800 -0.364 0.000 2.402 177 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 177 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 177 G C 1.697 176.295 174.900 -0.503 0.000 1.162 177 G CA 0.688 45.277 45.100 -0.852 0.000 0.777 177 G HN 0.124 nan 8.290 nan 0.000 0.539 178 V N 1.623 121.389 119.914 -0.246 0.000 2.295 178 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 178 V C 3.337 179.441 176.094 0.017 0.000 1.049 178 V CA 2.062 64.368 62.300 0.011 0.000 1.024 178 V CB -0.906 30.973 31.823 0.093 0.000 0.648 178 V HN 0.456 nan 8.190 nan 0.000 0.447 179 A N -0.164 122.645 122.820 -0.019 0.000 1.972 179 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 179 A C 2.382 179.949 177.584 -0.029 0.000 1.169 179 A CA 1.947 53.977 52.037 -0.012 0.000 0.635 179 A CB -0.590 18.397 19.000 -0.022 0.000 0.810 179 A HN 0.500 nan 8.150 nan 0.000 0.446 180 R N -0.513 119.937 120.500 -0.083 0.000 2.189 180 R HA -0.019 4.321 4.340 -0.000 0.000 0.218 180 R C 1.472 177.795 176.300 0.037 0.000 1.074 180 R CA 1.264 57.277 56.100 -0.146 0.000 0.991 180 R CB -0.173 29.865 30.300 -0.438 0.000 0.883 180 R HN 0.320 nan 8.270 nan 0.000 0.457 181 V N 0.353 120.364 119.914 0.162 0.000 2.591 181 V HA -0.071 4.049 4.120 -0.000 0.000 0.249 181 V C 2.050 178.224 176.094 0.134 0.000 1.053 181 V CA 1.457 63.902 62.300 0.243 0.000 1.068 181 V CB -0.319 31.642 31.823 0.230 0.000 0.689 181 V HN 0.317 nan 8.190 nan 0.000 0.462 182 R N 0.160 120.710 120.500 0.084 0.000 2.200 182 R HA 0.042 4.382 4.340 -0.000 0.000 0.208 182 R C 1.811 178.137 176.300 0.043 0.000 1.033 182 R CA 0.663 56.798 56.100 0.059 0.000 1.000 182 R CB -0.010 30.318 30.300 0.047 0.000 0.906 182 R HN 0.455 nan 8.270 nan 0.000 0.462 183 K N -0.077 120.342 120.400 0.031 0.000 2.358 183 K HA 0.078 4.398 4.320 -0.000 0.000 0.197 183 K C 1.275 177.886 176.600 0.019 0.000 1.025 183 K CA 0.395 56.691 56.287 0.015 0.000 1.104 183 K CB 0.916 33.412 32.500 -0.007 0.000 0.855 183 K HN 0.020 nan 8.250 nan 0.000 0.531 184 S N 1.152 116.879 115.700 0.045 0.000 2.593 184 S HA 0.045 4.514 4.470 -0.000 0.000 0.217 184 S C 0.371 175.009 174.600 0.063 0.000 0.966 184 S CA -0.226 58.009 58.200 0.060 0.000 0.914 184 S CB -0.324 62.954 63.200 0.129 0.000 0.776 184 S HN 0.219 nan 8.310 nan 0.000 0.523 185 K N 0.354 120.786 120.400 0.053 0.000 3.020 185 K HA -0.194 4.125 4.320 -0.000 0.000 0.266 185 K C 0.851 177.483 176.600 0.053 0.000 1.067 185 K CA 0.404 56.718 56.287 0.045 0.000 0.780 185 K CB -2.278 30.242 32.500 0.034 0.000 1.220 185 K HN 1.021 nan 8.250 nan 0.000 0.483 186 G N -0.181 108.662 108.800 0.072 0.000 2.159 186 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.227 186 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.227 186 G C 0.421 175.372 174.900 0.084 0.000 0.986 186 G CA 0.307 45.450 45.100 0.072 0.000 0.651 186 G HN 0.152 nan 8.290 nan 0.000 0.523 187 K N -0.668 119.797 120.400 0.109 0.000 2.372 187 K HA 0.330 4.649 4.320 -0.000 0.000 0.200 187 K C -0.292 176.434 176.600 0.211 0.000 1.022 187 K CA -0.251 56.111 56.287 0.124 0.000 1.125 187 K CB 0.435 32.994 32.500 0.099 0.000 0.855 187 K HN 0.566 nan 8.250 nan 0.000 0.524 188 Y N 0.188 120.531 120.300 0.070 0.000 2.433 188 Y HA 0.501 5.051 4.550 -0.000 0.000 0.337 188 Y C -1.549 174.427 175.900 0.128 0.000 1.026 188 Y CA -1.347 56.811 58.100 0.097 0.000 1.037 188 Y CB 1.590 40.088 38.460 0.064 0.000 1.245 188 Y HN -0.018 nan 8.280 nan 0.000 0.443 189 A N 5.110 127.662 122.820 -0.447 0.000 2.342 189 A HA 0.631 4.951 4.320 -0.000 0.000 0.323 189 A C -2.412 174.887 177.584 -0.475 0.000 1.125 189 A CA -0.555 51.314 52.037 -0.280 0.000 0.785 189 A CB 0.752 19.681 19.000 -0.117 0.000 1.221 189 A HN 0.683 nan 8.150 nan 0.000 0.463 190 Y N 2.335 122.459 120.300 -0.294 0.000 2.335 190 Y HA 0.576 5.126 4.550 -0.000 0.000 0.338 190 Y C -0.881 175.016 175.900 -0.003 0.000 0.977 190 Y CA -1.238 56.780 58.100 -0.137 0.000 1.114 190 Y CB 1.326 39.839 38.460 0.088 0.000 1.182 190 Y HN 0.557 nan 8.280 nan 0.000 0.463 191 L N 8.396 129.387 121.223 -0.387 0.000 2.261 191 L HA 0.499 4.839 4.340 -0.000 0.000 0.289 191 L C -0.471 176.069 176.870 -0.549 0.000 1.059 191 L CA -0.349 54.310 54.840 -0.302 0.000 0.816 191 L CB 0.215 42.227 42.059 -0.080 0.000 1.191 191 L HN 0.645 nan 8.230 nan 0.000 0.431 192 L N -0.009 120.991 121.223 -0.371 0.000 2.397 192 L HA 0.649 4.989 4.340 -0.000 0.000 0.251 192 L C -0.795 176.017 176.870 -0.098 0.000 1.064 192 L CA -1.110 53.566 54.840 -0.273 0.000 0.859 192 L CB 1.854 43.773 42.059 -0.234 0.000 1.468 192 L HN 0.325 nan 8.230 nan 0.000 0.411 193 E N 0.597 120.776 120.200 -0.035 0.000 2.373 193 E HA 0.092 4.442 4.350 -0.000 0.000 0.267 193 E C 0.888 177.517 176.600 0.048 0.000 1.032 193 E CA 0.386 56.781 56.400 -0.009 0.000 0.889 193 E CB 1.399 31.124 29.700 0.040 0.000 0.984 193 E HN 0.764 nan 8.360 nan 0.000 0.425 194 S N 1.923 117.623 115.700 -0.001 0.000 2.392 194 S HA -0.291 4.179 4.470 -0.000 0.000 0.232 194 S C 1.973 176.637 174.600 0.107 0.000 1.041 194 S CA 2.023 60.238 58.200 0.026 0.000 1.026 194 S CB -0.945 62.231 63.200 -0.041 0.000 0.845 194 S HN 0.744 nan 8.310 nan 0.000 0.465 195 T N 0.223 114.852 114.554 0.125 0.000 2.788 195 T HA 0.002 4.352 4.350 -0.000 0.000 0.268 195 T C 1.836 176.882 174.700 0.577 0.000 1.044 195 T CA 1.521 63.781 62.100 0.267 0.000 1.139 195 T CB -0.586 68.457 68.868 0.292 0.000 0.867 195 T HN 0.438 nan 8.240 nan 0.000 0.454 196 M N 1.098 120.962 119.600 0.439 0.000 2.287 196 M HA 0.155 4.635 4.480 -0.000 0.000 0.266 196 M C 2.438 178.937 176.300 0.332 0.000 1.079 196 M CA 0.967 56.509 55.300 0.403 0.000 1.146 196 M CB -0.375 32.428 32.600 0.339 0.000 1.374 196 M HN 0.197 nan 8.290 nan 0.000 0.435 197 N N 0.821 119.672 118.700 0.253 0.000 2.188 197 N HA -0.188 4.552 4.740 -0.000 0.000 0.184 197 N C 1.486 177.121 175.510 0.208 0.000 1.018 197 N CA 1.382 54.552 53.050 0.200 0.000 0.858 197 N CB 0.018 38.583 38.487 0.131 0.000 0.989 197 N HN 0.395 nan 8.380 nan 0.000 0.426 198 E N -1.145 119.209 120.200 0.256 0.000 2.017 198 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 198 E C 1.806 178.583 176.600 0.296 0.000 0.997 198 E CA 0.985 57.549 56.400 0.273 0.000 0.804 198 E CB -0.363 29.528 29.700 0.319 0.000 0.757 198 E HN 0.496 nan 8.360 nan 0.000 0.448 199 Y N 1.199 121.633 120.300 0.223 0.000 2.128 199 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 199 Y C 1.985 177.900 175.900 0.026 0.000 1.154 199 Y CA 2.009 60.118 58.100 0.015 0.000 1.149 199 Y CB -0.166 38.144 38.460 -0.251 0.000 0.976 199 Y HN 0.074 nan 8.280 nan 0.000 0.505 200 I N 0.130 120.767 120.570 0.112 0.000 2.439 200 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 200 I C 2.349 178.463 176.117 -0.005 0.000 1.139 200 I CA 1.646 62.963 61.300 0.029 0.000 1.438 200 I CB -0.427 37.670 38.000 0.162 0.000 1.085 200 I HN 0.304 nan 8.210 nan 0.000 0.427 201 E N 0.759 120.986 120.200 0.046 0.000 2.418 201 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 201 E C 1.712 178.319 176.600 0.011 0.000 1.026 201 E CA 0.691 57.117 56.400 0.044 0.000 0.862 201 E CB 0.284 30.029 29.700 0.076 0.000 0.799 201 E HN 0.478 nan 8.360 nan 0.000 0.518 202 Q N -0.154 119.625 119.800 -0.035 0.000 2.384 202 Q HA 0.162 4.502 4.340 -0.000 0.000 0.207 202 Q C 0.301 176.242 176.000 -0.098 0.000 0.904 202 Q CA 0.295 56.071 55.803 -0.044 0.000 0.933 202 Q CB 0.727 29.452 28.738 -0.022 0.000 1.077 202 Q HN 0.136 nan 8.270 nan 0.000 0.522 203 R N 0.626 121.032 120.500 -0.157 0.000 2.828 203 R HA 0.416 4.756 4.340 -0.000 0.000 0.264 203 R C -0.123 176.134 176.300 -0.072 0.000 1.022 203 R CA -0.776 55.235 56.100 -0.148 0.000 1.021 203 R CB 1.426 31.567 30.300 -0.266 0.000 1.163 203 R HN -0.113 nan 8.270 nan 0.000 0.494 204 K N 1.118 121.490 120.400 -0.047 0.000 2.397 204 K HA 0.011 4.331 4.320 -0.000 0.000 0.265 204 K C -1.665 174.931 176.600 -0.007 0.000 0.982 204 K CA -0.822 55.455 56.287 -0.017 0.000 0.931 204 K CB 0.197 32.692 32.500 -0.008 0.000 0.943 204 K HN 0.304 nan 8.250 nan 0.000 0.501 205 P HA 0.067 nan 4.420 nan 0.000 0.242 205 P C -0.752 176.554 177.300 0.011 0.000 1.197 205 P CA 0.236 63.342 63.100 0.011 0.000 0.765 205 P CB 0.087 31.798 31.700 0.018 0.000 0.936 206 c N -0.123 118.483 118.600 0.009 0.000 4.529 206 c HA -0.107 4.463 4.570 -0.000 0.000 0.296 206 c C 0.976 175.079 174.090 0.023 0.000 1.353 206 c CA 0.679 57.016 56.329 0.013 0.000 2.011 206 c CB -2.850 39.665 42.510 0.009 0.000 1.235 206 c HN 0.504 nan 8.230 nan 0.000 0.784 207 D N -0.368 120.050 120.400 0.030 0.000 2.398 207 D HA 0.223 4.863 4.640 -0.000 0.000 0.210 207 D C 0.577 176.905 176.300 0.046 0.000 1.094 207 D CA 0.779 54.800 54.000 0.035 0.000 0.839 207 D CB 0.042 40.864 40.800 0.035 0.000 0.963 207 D HN 0.692 nan 8.370 nan 0.000 0.506 208 T N -2.507 112.079 114.554 0.052 0.000 2.888 208 T HA 0.645 4.995 4.350 -0.000 0.000 0.284 208 T C -0.184 174.551 174.700 0.059 0.000 1.017 208 T CA -0.914 61.225 62.100 0.065 0.000 1.022 208 T CB 2.006 70.927 68.868 0.088 0.000 1.013 208 T HN -0.097 nan 8.240 nan 0.000 0.465 209 M N 2.009 121.644 119.600 0.058 0.000 2.591 209 M HA 0.471 4.951 4.480 -0.000 0.000 0.306 209 M C -0.719 175.612 176.300 0.052 0.000 1.190 209 M CA -0.784 54.546 55.300 0.050 0.000 0.889 209 M CB 2.708 35.331 32.600 0.038 0.000 1.728 209 M HN 0.899 nan 8.290 nan 0.000 0.458 210 K N 2.484 122.914 120.400 0.050 0.000 2.156 210 K HA 0.664 4.984 4.320 -0.000 0.000 0.271 210 K C -1.168 175.451 176.600 0.030 0.000 0.995 210 K CA -0.479 55.836 56.287 0.045 0.000 0.890 210 K CB 1.051 33.583 32.500 0.053 0.000 1.073 210 K HN 0.556 nan 8.250 nan 0.000 0.454 211 V N 0.434 120.360 119.914 0.021 0.000 2.823 211 V HA 0.858 4.978 4.120 -0.000 0.000 0.312 211 V C 0.239 176.339 176.094 0.010 0.000 1.072 211 V CA 0.045 62.353 62.300 0.013 0.000 0.937 211 V CB 0.693 32.519 31.823 0.005 0.000 1.013 211 V HN 1.101 nan 8.190 nan 0.000 0.430 212 G N 1.491 110.297 108.800 0.010 0.000 2.752 212 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.234 212 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.234 212 G C -0.116 174.790 174.900 0.010 0.000 1.367 212 G CA -0.107 45.001 45.100 0.013 0.000 0.879 212 G HN 1.548 nan 8.290 nan 0.000 0.563 213 C N 0.265 119.572 119.300 0.011 0.000 2.486 213 C HA 0.637 5.097 4.460 -0.000 0.000 0.348 213 C C 0.565 175.548 174.990 -0.012 0.000 1.203 213 C CA -1.065 57.952 59.018 -0.001 0.000 1.911 213 C CB 1.177 28.916 27.740 -0.001 0.000 2.340 213 C HN 0.818 nan 8.230 nan 0.000 0.511 214 N N 1.312 119.989 118.700 -0.039 0.000 2.293 214 N HA -0.000 4.740 4.740 -0.000 0.000 0.253 214 N C 0.535 175.999 175.510 -0.077 0.000 1.248 214 N CA 0.054 53.056 53.050 -0.080 0.000 0.845 214 N CB 0.261 38.682 38.487 -0.111 0.000 1.073 214 N HN 0.423 nan 8.380 nan 0.000 0.464 215 L N 0.946 122.090 121.223 -0.132 0.000 2.240 215 L HA -0.010 4.330 4.340 -0.000 0.000 0.211 215 L C 1.019 177.782 176.870 -0.178 0.000 1.106 215 L CA 1.345 56.122 54.840 -0.105 0.000 0.793 215 L CB -0.540 41.356 42.059 -0.272 0.000 0.927 215 L HN 0.698 nan 8.230 nan 0.000 0.446 216 D N -3.736 116.456 120.400 -0.347 0.000 2.895 216 D HA 0.439 5.079 4.640 -0.000 0.000 0.320 216 D C -0.778 175.364 176.300 -0.263 0.000 1.249 216 D CA -0.716 53.087 54.000 -0.327 0.000 0.997 216 D CB 1.418 41.825 40.800 -0.654 0.000 1.430 216 D HN -0.256 nan 8.370 nan 0.000 0.558 217 S N -1.226 114.336 115.700 -0.230 0.000 2.614 217 S HA 0.635 5.105 4.470 -0.000 0.000 0.275 217 S C -1.320 173.153 174.600 -0.211 0.000 1.161 217 S CA -0.719 57.358 58.200 -0.206 0.000 0.969 217 S CB 0.389 63.501 63.200 -0.147 0.000 1.059 217 S HN 0.729 nan 8.310 nan 0.000 0.482 218 K N 2.085 122.333 120.400 -0.253 0.000 2.491 218 K HA 0.789 5.109 4.320 -0.000 0.000 0.275 218 K C -0.401 175.994 176.600 -0.341 0.000 0.982 218 K CA -1.159 54.972 56.287 -0.260 0.000 0.794 218 K CB 0.652 33.003 32.500 -0.249 0.000 1.488 218 K HN 0.700 nan 8.250 nan 0.000 0.360 219 G N -0.382 108.199 108.800 -0.366 0.000 2.708 219 G HA2 0.577 4.537 3.960 -0.000 0.000 0.289 219 G HA3 0.577 4.537 3.960 -0.000 0.000 0.289 219 G C -1.998 172.630 174.900 -0.454 0.000 1.416 219 G CA -0.645 44.157 45.100 -0.495 0.000 0.829 219 G HN 0.287 nan 8.290 nan 0.000 0.480 220 Y N -0.209 119.750 120.300 -0.568 0.000 2.320 220 Y HA 0.674 5.224 4.550 -0.000 0.000 0.334 220 Y C 0.897 176.433 175.900 -0.607 0.000 1.055 220 Y CA -1.094 56.630 58.100 -0.625 0.000 1.143 220 Y CB 1.810 39.769 38.460 -0.835 0.000 1.193 220 Y HN 0.688 nan 8.280 nan 0.000 0.477 221 G N 2.318 111.134 108.800 0.027 0.000 2.537 221 G HA2 0.667 4.627 3.960 -0.000 0.000 0.308 221 G HA3 0.667 4.627 3.960 -0.000 0.000 0.308 221 G C -1.224 174.080 174.900 0.673 0.000 1.237 221 G CA -0.953 44.355 45.100 0.347 0.000 0.968 221 G HN 0.564 nan 8.290 nan 0.000 0.481 222 I N 1.510 122.413 120.570 0.556 0.000 2.325 222 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 222 I C 0.774 176.984 176.117 0.155 0.000 1.019 222 I CA -0.432 61.065 61.300 0.329 0.000 1.302 222 I CB 1.509 39.625 38.000 0.193 0.000 1.401 222 I HN 0.502 nan 8.210 nan 0.000 0.485 223 A N 5.033 127.832 122.820 -0.035 0.000 2.304 223 A HA 0.801 5.121 4.320 -0.000 0.000 0.301 223 A C -0.000 177.452 177.584 -0.220 0.000 1.132 223 A CA -0.321 51.517 52.037 -0.331 0.000 0.819 223 A CB 0.728 19.359 19.000 -0.615 0.000 1.094 223 A HN 0.717 nan 8.150 nan 0.000 0.492 224 T N 0.442 114.849 114.554 -0.245 0.000 2.912 224 T HA 0.729 5.079 4.350 -0.000 0.000 0.299 224 T C -3.025 171.551 174.700 -0.206 0.000 1.052 224 T CA -1.762 60.233 62.100 -0.176 0.000 0.996 224 T CB 1.862 70.662 68.868 -0.113 0.000 1.070 224 T HN 0.491 nan 8.240 nan 0.000 0.465 225 P HA 0.228 nan 4.420 nan 0.000 0.271 225 P C -0.591 176.621 177.300 -0.147 0.000 1.244 225 P CA -0.508 62.485 63.100 -0.179 0.000 0.793 225 P CB 0.612 32.225 31.700 -0.145 0.000 0.984 226 K N 0.348 120.663 120.400 -0.141 0.000 2.416 226 K HA 0.370 4.690 4.320 -0.000 0.000 0.283 226 K C 1.273 177.829 176.600 -0.074 0.000 1.037 226 K CA 1.397 57.622 56.287 -0.104 0.000 0.995 226 K CB -0.902 31.540 32.500 -0.097 0.000 0.938 226 K HN 0.803 nan 8.250 nan 0.000 0.475 227 G N 1.705 110.469 108.800 -0.059 0.000 2.136 227 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.242 227 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.242 227 G C 0.069 174.941 174.900 -0.046 0.000 0.989 227 G CA 0.349 45.422 45.100 -0.044 0.000 0.682 227 G HN 0.637 nan 8.290 nan 0.000 0.522 228 S N 0.022 115.687 115.700 -0.057 0.000 2.537 228 S HA 0.577 5.047 4.470 -0.000 0.000 0.275 228 S C 1.330 175.905 174.600 -0.043 0.000 1.272 228 S CA 0.663 58.827 58.200 -0.059 0.000 1.050 228 S CB 0.919 64.071 63.200 -0.079 0.000 0.961 228 S HN 1.367 nan 8.310 nan 0.000 0.496 229 S N 4.780 120.457 115.700 -0.038 0.000 2.699 229 S HA 0.344 4.814 4.470 -0.000 0.000 0.251 229 S C 0.524 175.116 174.600 -0.013 0.000 1.179 229 S CA -0.431 57.756 58.200 -0.021 0.000 1.200 229 S CB -0.617 62.573 63.200 -0.017 0.000 0.848 229 S HN 0.722 nan 8.310 nan 0.000 0.472 230 L N -0.789 120.424 121.223 -0.017 0.000 3.154 230 L HA 0.346 4.686 4.340 -0.000 0.000 0.280 230 L C 2.411 179.290 176.870 0.014 0.000 1.134 230 L CA 0.319 55.162 54.840 0.004 0.000 1.037 230 L CB -0.629 41.414 42.059 -0.026 0.000 1.571 230 L HN 0.506 nan 8.230 nan 0.000 0.576 231 G N 1.352 110.149 108.800 -0.006 0.000 2.764 231 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.219 231 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.219 231 G C 1.174 176.087 174.900 0.022 0.000 1.259 231 G CA 1.876 46.976 45.100 0.000 0.000 0.793 231 G HN 0.372 nan 8.290 nan 0.000 0.633 232 N N 1.023 119.736 118.700 0.021 0.000 2.244 232 N HA 0.080 4.820 4.740 -0.000 0.000 0.183 232 N C 2.376 177.907 175.510 0.035 0.000 1.016 232 N CA 1.587 54.654 53.050 0.027 0.000 0.866 232 N CB -0.413 38.086 38.487 0.021 0.000 0.980 232 N HN 0.331 nan 8.380 nan 0.000 0.430 233 A N 0.129 122.973 122.820 0.039 0.000 1.908 233 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 233 A C 2.356 179.973 177.584 0.055 0.000 1.181 233 A CA 2.116 54.182 52.037 0.049 0.000 0.627 233 A CB -1.055 17.985 19.000 0.067 0.000 0.818 233 A HN 0.316 nan 8.150 nan 0.000 0.445 234 V N -2.305 117.646 119.914 0.062 0.000 2.649 234 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 234 V C 1.925 178.054 176.094 0.058 0.000 1.054 234 V CA 1.998 64.335 62.300 0.061 0.000 1.073 234 V CB -1.010 30.857 31.823 0.073 0.000 0.699 234 V HN 0.481 nan 8.190 nan 0.000 0.463 235 N N 1.095 119.831 118.700 0.060 0.000 2.149 235 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 235 N C 1.705 177.249 175.510 0.056 0.000 1.019 235 N CA 2.174 55.263 53.050 0.066 0.000 0.857 235 N CB -0.340 38.181 38.487 0.057 0.000 0.997 235 N HN 0.584 nan 8.380 nan 0.000 0.426 236 L N -0.068 121.182 121.223 0.045 0.000 2.395 236 L HA 0.032 4.372 4.340 -0.000 0.000 0.218 236 L C 2.237 179.130 176.870 0.038 0.000 1.130 236 L CA 0.488 55.351 54.840 0.037 0.000 0.826 236 L CB -0.256 41.820 42.059 0.030 0.000 0.941 236 L HN 0.079 nan 8.230 nan 0.000 0.451 237 A N -0.358 122.485 122.820 0.039 0.000 1.975 237 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 237 A C 2.258 179.866 177.584 0.039 0.000 1.170 237 A CA 0.805 52.861 52.037 0.033 0.000 0.656 237 A CB -0.266 18.738 19.000 0.008 0.000 0.821 237 A HN 0.151 nan 8.150 nan 0.000 0.449 238 V N -0.277 119.670 119.914 0.055 0.000 2.302 238 V HA -0.150 3.970 4.120 -0.000 0.000 0.243 238 V C 2.397 178.541 176.094 0.083 0.000 1.036 238 V CA 1.628 63.976 62.300 0.081 0.000 1.020 238 V CB -0.758 31.142 31.823 0.128 0.000 0.657 238 V HN 0.558 nan 8.190 nan 0.000 0.453 239 L N 0.239 121.504 121.223 0.071 0.000 2.129 239 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 239 L C 2.277 179.178 176.870 0.052 0.000 1.087 239 L CA 2.005 56.881 54.840 0.059 0.000 0.757 239 L CB -0.721 41.365 42.059 0.046 0.000 0.896 239 L HN 0.212 nan 8.230 nan 0.000 0.434 240 K N -0.917 119.512 120.400 0.049 0.000 2.031 240 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 240 K C 2.055 178.688 176.600 0.055 0.000 1.049 240 K CA 1.290 57.602 56.287 0.043 0.000 0.939 240 K CB -0.238 32.285 32.500 0.037 0.000 0.717 240 K HN 0.330 nan 8.250 nan 0.000 0.438 241 L N 1.579 122.842 121.223 0.067 0.000 2.270 241 L HA -0.269 4.071 4.340 -0.000 0.000 0.217 241 L C 2.138 179.052 176.870 0.073 0.000 1.107 241 L CA 0.908 55.791 54.840 0.072 0.000 0.772 241 L CB -0.465 41.625 42.059 0.052 0.000 0.902 241 L HN 0.285 nan 8.230 nan 0.000 0.439 242 N N -0.603 118.145 118.700 0.079 0.000 2.402 242 N HA -0.083 4.657 4.740 -0.000 0.000 0.174 242 N C 1.482 177.033 175.510 0.069 0.000 1.027 242 N CA 0.639 53.741 53.050 0.087 0.000 0.891 242 N CB 0.284 38.827 38.487 0.094 0.000 1.016 242 N HN 0.215 nan 8.380 nan 0.000 0.439 243 E N 1.113 121.347 120.200 0.057 0.000 1.964 243 E HA -0.165 4.185 4.350 -0.000 0.000 0.203 243 E C 1.683 178.308 176.600 0.040 0.000 0.952 243 E CA 1.273 57.699 56.400 0.043 0.000 0.892 243 E CB -0.703 29.017 29.700 0.034 0.000 0.831 243 E HN 0.367 nan 8.360 nan 0.000 0.548 244 Q N 1.538 121.358 119.800 0.033 0.000 2.437 244 Q HA -0.005 4.335 4.340 -0.000 0.000 0.210 244 Q C 1.206 177.231 176.000 0.043 0.000 0.972 244 Q CA 1.539 57.358 55.803 0.027 0.000 0.903 244 Q CB -0.358 28.386 28.738 0.010 0.000 0.967 244 Q HN 0.256 nan 8.270 nan 0.000 0.486 245 G N 1.465 110.300 108.800 0.058 0.000 3.142 245 G HA2 0.353 4.313 3.960 -0.000 0.000 0.178 245 G HA3 0.353 4.313 3.960 -0.000 0.000 0.178 245 G C 0.151 175.092 174.900 0.068 0.000 1.941 245 G CA 0.573 45.719 45.100 0.078 0.000 0.902 245 G HN 0.508 nan 8.290 nan 0.000 0.517 246 L N -1.823 119.440 121.223 0.068 0.000 3.814 246 L HA 0.389 4.729 4.340 -0.000 0.000 0.397 246 L C 1.091 178.025 176.870 0.106 0.000 1.269 246 L CA -0.194 54.692 54.840 0.077 0.000 1.213 246 L CB -1.144 40.952 42.059 0.062 0.000 1.369 246 L HN 0.294 nan 8.230 nan 0.000 0.581 247 L N -0.358 120.937 121.223 0.121 0.000 2.012 247 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 247 L C 1.901 178.927 176.870 0.259 0.000 1.073 247 L CA 1.899 56.859 54.840 0.201 0.000 0.748 247 L CB -0.262 41.924 42.059 0.212 0.000 0.891 247 L HN 0.407 nan 8.230 nan 0.000 0.431 248 D N -0.173 120.334 120.400 0.178 0.000 2.117 248 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 248 D C 2.115 178.529 176.300 0.189 0.000 0.982 248 D CA 1.036 55.133 54.000 0.161 0.000 0.828 248 D CB 0.033 40.898 40.800 0.110 0.000 0.967 248 D HN 0.060 nan 8.370 nan 0.000 0.464 249 K N 0.272 120.769 120.400 0.161 0.000 2.032 249 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 249 K C 1.967 178.685 176.600 0.197 0.000 1.048 249 K CA 0.604 56.981 56.287 0.150 0.000 0.927 249 K CB -0.451 32.109 32.500 0.101 0.000 0.712 249 K HN -0.039 nan 8.250 nan 0.000 0.441 250 L N 1.194 122.562 121.223 0.243 0.000 2.012 250 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 250 L C 2.132 179.367 176.870 0.608 0.000 1.073 250 L CA 1.895 56.955 54.840 0.367 0.000 0.748 250 L CB -0.706 41.503 42.059 0.250 0.000 0.891 250 L HN 0.169 nan 8.230 nan 0.000 0.431 251 K N -0.205 120.533 120.400 0.564 0.000 2.103 251 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 251 K C 1.725 178.507 176.600 0.303 0.000 1.048 251 K CA 2.077 58.583 56.287 0.365 0.000 0.930 251 K CB -0.358 32.197 32.500 0.093 0.000 0.716 251 K HN 0.541 nan 8.250 nan 0.000 0.444 252 N N -0.251 118.639 118.700 0.318 0.000 2.135 252 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 252 N C 1.609 177.278 175.510 0.265 0.000 1.027 252 N CA 1.086 54.378 53.050 0.403 0.000 0.849 252 N CB -0.139 38.548 38.487 0.334 0.000 1.002 252 N HN 0.198 nan 8.380 nan 0.000 0.425 253 K N 0.518 121.003 120.400 0.141 0.000 2.009 253 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 253 K C 1.347 177.823 176.600 -0.207 0.000 1.049 253 K CA 1.519 57.742 56.287 -0.107 0.000 0.929 253 K CB -0.112 32.212 32.500 -0.293 0.000 0.714 253 K HN 0.278 nan 8.250 nan 0.000 0.440 254 W N -1.059 120.360 121.300 0.199 0.000 2.576 254 W HA 0.027 4.687 4.660 0.000 0.000 0.270 254 W C 1.825 178.297 176.519 -0.078 0.000 1.255 254 W CA -0.359 57.016 57.345 0.050 0.000 1.314 254 W CB 0.051 29.511 29.460 0.001 0.000 1.101 254 W HN 0.192 nan 8.180 nan 0.000 0.595 255 W N -1.930 119.358 121.300 -0.021 0.000 2.996 255 W HA 0.115 4.774 4.660 -0.000 0.000 0.270 255 W C -0.334 175.966 176.519 -0.364 0.000 1.280 255 W CA 0.092 57.306 57.345 -0.219 0.000 1.549 255 W CB -0.267 28.864 29.460 -0.549 0.000 1.079 255 W HN -0.275 nan 8.180 nan 0.000 0.629 256 Y N 1.763 122.247 120.300 0.306 0.000 2.310 256 Y HA 0.109 4.659 4.550 0.000 0.000 0.326 256 Y C 1.031 176.990 175.900 0.098 0.000 1.151 256 Y CA -1.004 57.205 58.100 0.182 0.000 1.195 256 Y CB -0.131 38.413 38.460 0.140 0.000 1.210 256 Y HN -0.290 nan 8.280 nan 0.000 0.483 257 D N 2.053 122.631 120.400 0.298 0.000 2.694 257 D HA -0.167 4.473 4.640 -0.000 0.000 0.223 257 D C 0.894 177.248 176.300 0.089 0.000 1.158 257 D CA 0.804 54.890 54.000 0.144 0.000 0.859 257 D CB 0.856 41.730 40.800 0.123 0.000 1.210 257 D HN 0.548 nan 8.370 nan 0.000 0.506 258 K N 1.451 121.877 120.400 0.045 0.000 2.391 258 K HA 0.040 4.360 4.320 -0.000 0.000 0.197 258 K C 0.916 177.528 176.600 0.021 0.000 1.087 258 K CA 0.858 57.161 56.287 0.026 0.000 1.012 258 K CB 0.548 33.054 32.500 0.010 0.000 0.925 258 K HN 0.693 nan 8.250 nan 0.000 0.547 259 G N 2.181 110.996 108.800 0.024 0.000 2.141 259 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.231 259 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.231 259 G C 0.524 175.428 174.900 0.008 0.000 0.984 259 G CA 0.501 45.612 45.100 0.019 0.000 0.660 259 G HN 0.458 nan 8.290 nan 0.000 0.525 260 E N -0.780 119.419 120.200 -0.001 0.000 2.208 260 E HA -0.188 4.162 4.350 -0.000 0.000 0.202 260 E C 1.405 178.003 176.600 -0.004 0.000 1.014 260 E CA 1.432 57.827 56.400 -0.008 0.000 0.819 260 E CB -0.110 29.574 29.700 -0.026 0.000 0.735 260 E HN 0.712 nan 8.360 nan 0.000 0.469 261 c N 0.000 118.600 118.600 -0.001 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.332 56.329 0.005 0.000 1.963 261 c CB 0.000 42.513 42.510 0.006 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568