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 2yvk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTHSFAVPRS VEWKETAITI LNQQKLPDET EYLELTTKED VFDAIVTLKV DATA SEQUENCE RGAPAIGITA AFGLALAAKD IETDNVTEFR RRLEDIKQYL NSSRPTAINL DATA SEQUENCE SWALERLSHS VENAISVNEA KTNLVHEAIQ IQVEDEETCR LIGQNALQLF DATA SEQUENCE KKGDRIMTIC NAGSIATSRY GTALAPFYLA KQKDLGLHIY ACETRPVLQG DATA SEQUENCE SRLTAWELMQ GGIDVTLITD SMAAHTMKEK QISAVIVGAD RIAKNGDTAN DATA SEQUENCE KIGTYGLAIL ANAFDIPFFV AAPLSTFDTK VKCGADIPIE ERDPEEVRQI DATA SEQUENCE SGVRTAPSNV PVFNPAFDIT PHDLISGIIT EKGIMTGNYE EEIEQLFKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.260 55.300 -0.067 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 2 T N -0.507 114.017 114.554 -0.051 0.000 2.746 2 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 2 T C 1.113 176.034 174.700 0.369 0.000 1.039 2 T CA 1.676 63.847 62.100 0.117 0.000 1.142 2 T CB -0.495 68.433 68.868 0.100 0.000 0.866 2 T HN 0.774 nan 8.240 nan 0.000 0.444 3 H N 0.686 119.823 119.070 0.112 0.000 2.553 3 H HA 0.419 4.973 4.556 -0.003 0.000 0.269 3 H C 2.296 177.455 175.328 -0.282 0.000 1.011 3 H CA -0.221 55.772 56.048 -0.093 0.000 1.150 3 H CB -0.627 29.062 29.762 -0.123 0.000 1.339 3 H HN 0.353 nan 8.280 nan 0.000 0.604 4 S N 0.696 116.397 115.700 0.003 0.000 2.442 4 S HA -0.119 4.349 4.470 -0.003 0.000 0.236 4 S C 1.708 176.221 174.600 -0.145 0.000 1.007 4 S CA 0.795 58.956 58.200 -0.064 0.000 0.965 4 S CB -0.336 62.849 63.200 -0.025 0.000 0.773 4 S HN 0.591 nan 8.310 nan 0.000 0.504 5 F N 1.112 120.918 119.950 -0.241 0.000 2.325 5 F HA 0.294 4.819 4.527 -0.003 0.000 0.299 5 F C 1.808 177.363 175.800 -0.407 0.000 1.090 5 F CA 0.550 58.297 58.000 -0.422 0.000 1.392 5 F CB -0.825 37.522 39.000 -1.088 0.000 1.053 5 F HN 0.124 nan 8.300 nan 0.000 0.521 6 A N 0.584 122.584 122.820 -1.366 0.000 2.259 6 A HA 0.429 4.747 4.320 -0.003 0.000 0.208 6 A C 0.378 177.568 177.584 -0.657 0.000 1.201 6 A CA 0.235 51.637 52.037 -1.059 0.000 0.824 6 A CB -0.829 17.636 19.000 -0.892 0.000 0.838 6 A HN 0.187 nan 8.150 nan 0.000 0.485 7 V N 0.700 120.334 119.914 -0.467 0.000 2.735 7 V HA 0.338 4.457 4.120 -0.003 0.000 0.310 7 V C -2.726 173.255 176.094 -0.189 0.000 1.061 7 V CA -2.072 60.065 62.300 -0.273 0.000 0.913 7 V CB 2.246 33.968 31.823 -0.168 0.000 1.005 7 V HN 0.104 nan 8.190 nan 0.000 0.428 8 P HA 0.302 nan 4.420 nan 0.000 0.267 8 P C -0.068 177.253 177.300 0.035 0.000 1.209 8 P CA 0.229 63.306 63.100 -0.039 0.000 0.763 8 P CB 0.513 32.206 31.700 -0.011 0.000 0.816 9 R N 1.223 121.792 120.500 0.114 0.000 2.573 9 R HA 0.027 4.365 4.340 -0.003 0.000 0.224 9 R C 2.032 178.508 176.300 0.294 0.000 0.904 9 R CA 0.534 56.794 56.100 0.268 0.000 0.995 9 R CB -0.123 30.353 30.300 0.294 0.000 1.430 9 R HN 0.504 nan 8.270 nan 0.000 0.631 10 S N 0.301 116.114 115.700 0.189 0.000 2.345 10 S HA -0.016 4.452 4.470 -0.003 0.000 0.220 10 S C 0.940 175.646 174.600 0.176 0.000 1.031 10 S CA 0.775 59.074 58.200 0.164 0.000 0.996 10 S CB -0.007 63.278 63.200 0.141 0.000 0.882 10 S HN 0.072 nan 8.310 nan 0.000 0.445 11 V N 0.435 120.458 119.914 0.181 0.000 2.969 11 V HA 0.669 4.788 4.120 -0.003 0.000 0.304 11 V C -2.105 174.083 176.094 0.156 0.000 1.192 11 V CA -0.745 61.669 62.300 0.191 0.000 0.962 11 V CB 2.123 34.104 31.823 0.263 0.000 1.045 11 V HN 0.552 nan 8.190 nan 0.000 0.428 12 E N 6.048 126.288 120.200 0.066 0.000 2.291 12 E HA 0.256 4.604 4.350 -0.003 0.000 0.276 12 E C -1.605 174.899 176.600 -0.159 0.000 0.896 12 E CA -0.699 55.689 56.400 -0.020 0.000 0.774 12 E CB 1.467 31.151 29.700 -0.027 0.000 1.227 12 E HN 0.838 nan 8.360 nan 0.000 0.413 13 W N 5.323 126.303 121.300 -0.534 0.000 2.218 13 W HA 0.264 4.922 4.660 -0.003 0.000 0.326 13 W C -0.744 175.598 176.519 -0.295 0.000 1.276 13 W CA 0.001 56.955 57.345 -0.652 0.000 1.210 13 W CB 1.029 29.930 29.460 -0.933 0.000 1.143 13 W HN 0.602 nan 8.180 nan 0.000 0.563 14 K N 4.444 124.258 120.400 -0.977 0.000 3.012 14 K HA -0.007 4.312 4.320 -0.003 0.000 0.207 14 K C 0.582 176.699 176.600 -0.806 0.000 1.130 14 K CA 0.052 55.935 56.287 -0.673 0.000 1.021 14 K CB 0.729 32.992 32.500 -0.396 0.000 0.736 14 K HN 0.681 nan 8.250 nan 0.000 0.448 15 E N 0.013 119.410 120.200 -1.339 0.000 4.474 15 E HA -0.356 3.992 4.350 -0.003 0.000 0.187 15 E C 0.463 176.724 176.600 -0.565 0.000 1.300 15 E CA 2.546 58.612 56.400 -0.557 0.000 2.301 15 E CB -1.061 28.568 29.700 -0.119 0.000 1.864 15 E HN 0.391 nan 8.360 nan 0.000 0.361 16 T N -1.584 112.700 114.554 -0.449 0.000 3.266 16 T HA 0.804 5.152 4.350 -0.003 0.000 0.278 16 T C -0.195 174.321 174.700 -0.307 0.000 1.010 16 T CA 0.288 62.214 62.100 -0.290 0.000 0.909 16 T CB 1.057 69.836 68.868 -0.149 0.000 1.122 16 T HN 0.863 nan 8.240 nan 0.000 0.536 17 A N 0.859 123.389 122.820 -0.484 0.000 2.581 17 A HA 0.639 4.957 4.320 -0.003 0.000 0.294 17 A C -1.772 175.565 177.584 -0.413 0.000 1.035 17 A CA -0.972 50.864 52.037 -0.336 0.000 0.684 17 A CB 0.621 19.492 19.000 -0.216 0.000 1.282 17 A HN 0.418 nan 8.150 nan 0.000 0.417 18 I N 1.796 122.238 120.570 -0.215 0.000 2.382 18 I HA 0.410 4.578 4.170 -0.003 0.000 0.286 18 I C -0.113 175.975 176.117 -0.047 0.000 1.002 18 I CA -0.303 60.916 61.300 -0.134 0.000 1.135 18 I CB 2.220 40.238 38.000 0.029 0.000 1.288 18 I HN 0.608 nan 8.210 nan 0.000 0.448 19 T N 7.448 121.976 114.554 -0.044 0.000 2.799 19 T HA 0.672 5.021 4.350 -0.003 0.000 0.286 19 T C -0.146 174.625 174.700 0.118 0.000 0.973 19 T CA -0.292 61.828 62.100 0.033 0.000 1.035 19 T CB 0.954 69.819 68.868 -0.004 0.000 0.932 19 T HN 0.501 nan 8.240 nan 0.000 0.469 20 I N 0.273 120.944 120.570 0.168 0.000 3.042 20 I HA 0.756 4.925 4.170 -0.003 0.000 0.310 20 I C -1.310 174.908 176.117 0.167 0.000 1.117 20 I CA -1.681 59.726 61.300 0.177 0.000 1.003 20 I CB 1.643 39.709 38.000 0.109 0.000 1.228 20 I HN 0.360 nan 8.210 nan 0.000 0.443 21 L N 3.164 124.411 121.223 0.040 0.000 2.305 21 L HA 0.401 4.739 4.340 -0.003 0.000 0.281 21 L C -0.014 176.749 176.870 -0.178 0.000 1.085 21 L CA 0.158 54.828 54.840 -0.282 0.000 0.813 21 L CB 0.651 42.558 42.059 -0.253 0.000 1.157 21 L HN 0.719 nan 8.230 nan 0.000 0.436 22 N N 3.744 122.309 118.700 -0.224 0.000 2.466 22 N HA 0.047 4.785 4.740 -0.003 0.000 0.263 22 N C 0.520 175.927 175.510 -0.173 0.000 1.178 22 N CA 0.343 53.306 53.050 -0.145 0.000 0.983 22 N CB 0.413 38.824 38.487 -0.127 0.000 1.331 22 N HN 0.733 nan 8.380 nan 0.000 0.500 23 Q N 1.529 121.248 119.800 -0.135 0.000 2.439 23 Q HA -0.137 4.201 4.340 -0.003 0.000 0.211 23 Q C 1.052 176.964 176.000 -0.146 0.000 0.978 23 Q CA 0.939 56.653 55.803 -0.150 0.000 0.897 23 Q CB 0.210 28.895 28.738 -0.088 0.000 0.956 23 Q HN 0.715 nan 8.270 nan 0.000 0.483 24 Q N 0.632 120.362 119.800 -0.117 0.000 2.124 24 Q HA -0.128 4.210 4.340 -0.003 0.000 0.202 24 Q C 1.531 177.457 176.000 -0.124 0.000 0.977 24 Q CA 0.988 56.730 55.803 -0.102 0.000 0.850 24 Q CB 0.057 28.749 28.738 -0.076 0.000 0.901 24 Q HN 0.275 nan 8.270 nan 0.000 0.429 25 K N 0.134 120.444 120.400 -0.151 0.000 2.418 25 K HA 0.080 4.398 4.320 -0.003 0.000 0.195 25 K C 0.433 176.896 176.600 -0.229 0.000 1.035 25 K CA 0.078 56.268 56.287 -0.163 0.000 1.003 25 K CB 0.166 32.577 32.500 -0.148 0.000 0.793 25 K HN 0.152 nan 8.250 nan 0.000 0.494 26 L N 2.442 123.474 121.223 -0.318 0.000 2.452 26 L HA 0.054 4.393 4.340 -0.003 0.000 0.267 26 L C -1.294 175.384 176.870 -0.320 0.000 1.188 26 L CA -1.250 53.298 54.840 -0.486 0.000 0.821 26 L CB 0.439 42.067 42.059 -0.718 0.000 1.102 26 L HN -0.070 nan 8.230 nan 0.000 0.470 27 P HA 0.035 nan 4.420 nan 0.000 0.257 27 P C 0.271 177.414 177.300 -0.262 0.000 1.241 27 P CA 0.187 63.001 63.100 -0.477 0.000 0.816 27 P CB 0.361 31.949 31.700 -0.187 0.000 1.150 28 D N 1.358 121.659 120.400 -0.166 0.000 2.177 28 D HA -0.191 4.447 4.640 -0.003 0.000 0.189 28 D C 0.829 177.079 176.300 -0.083 0.000 1.002 28 D CA 1.653 55.599 54.000 -0.090 0.000 0.845 28 D CB -0.257 40.494 40.800 -0.081 0.000 0.960 28 D HN 0.486 nan 8.370 nan 0.000 0.447 29 E N -1.163 118.958 120.200 -0.132 0.000 2.393 29 E HA 0.480 4.828 4.350 -0.003 0.000 0.273 29 E C -1.116 175.381 176.600 -0.171 0.000 0.918 29 E CA -0.930 55.410 56.400 -0.100 0.000 0.773 29 E CB 1.667 31.329 29.700 -0.063 0.000 1.275 29 E HN 0.017 nan 8.360 nan 0.000 0.451 30 T N -1.170 113.325 114.554 -0.099 0.000 2.770 30 T HA 0.430 4.778 4.350 -0.003 0.000 0.297 30 T C -0.387 174.225 174.700 -0.147 0.000 0.997 30 T CA -0.755 61.258 62.100 -0.145 0.000 0.949 30 T CB 1.008 69.903 68.868 0.045 0.000 0.941 30 T HN 0.592 nan 8.240 nan 0.000 0.457 31 E N 3.284 123.319 120.200 -0.275 0.000 2.293 31 E HA 0.439 4.787 4.350 -0.003 0.000 0.270 31 E C -1.653 174.732 176.600 -0.358 0.000 0.879 31 E CA -0.995 55.289 56.400 -0.193 0.000 0.756 31 E CB 1.694 31.333 29.700 -0.102 0.000 1.208 31 E HN 0.690 nan 8.360 nan 0.000 0.428 32 Y N 2.645 122.944 120.300 -0.002 0.000 2.377 32 Y HA 0.390 4.938 4.550 -0.003 0.000 0.339 32 Y C -0.155 175.742 175.900 -0.006 0.000 1.011 32 Y CA -0.867 57.233 58.100 -0.001 0.000 1.093 32 Y CB 1.280 39.741 38.460 0.002 0.000 1.201 32 Y HN 0.332 nan 8.280 nan 0.000 0.455 33 L N 2.106 123.401 121.223 0.119 0.000 2.319 33 L HA 0.466 4.804 4.340 -0.003 0.000 0.267 33 L C -0.334 176.575 176.870 0.066 0.000 1.011 33 L CA -1.045 53.836 54.840 0.068 0.000 0.818 33 L CB 1.945 44.024 42.059 0.034 0.000 1.316 33 L HN 0.677 nan 8.230 nan 0.000 0.432 34 E N 1.146 121.367 120.200 0.035 0.000 2.133 34 E HA 0.451 4.800 4.350 -0.003 0.000 0.274 34 E C -1.411 175.196 176.600 0.011 0.000 0.930 34 E CA -0.749 55.656 56.400 0.009 0.000 0.770 34 E CB 1.402 31.095 29.700 -0.012 0.000 1.104 34 E HN 0.231 nan 8.360 nan 0.000 0.403 35 L N 3.540 124.769 121.223 0.011 0.000 2.282 35 L HA 0.303 4.642 4.340 -0.003 0.000 0.288 35 L C 1.026 177.900 176.870 0.008 0.000 1.033 35 L CA 0.109 54.968 54.840 0.032 0.000 0.807 35 L CB 1.598 43.696 42.059 0.066 0.000 1.209 35 L HN 0.686 nan 8.230 nan 0.000 0.423 36 T N -3.002 111.564 114.554 0.020 0.000 3.058 36 T HA 0.285 4.633 4.350 -0.003 0.000 0.278 36 T C 0.586 175.308 174.700 0.037 0.000 0.974 36 T CA -0.032 62.070 62.100 0.004 0.000 0.893 36 T CB 0.290 69.150 68.868 -0.013 0.000 1.138 36 T HN 0.444 nan 8.240 nan 0.000 0.529 37 T N 1.558 116.153 114.554 0.068 0.000 2.901 37 T HA 0.413 4.761 4.350 -0.003 0.000 0.293 37 T C 0.879 175.662 174.700 0.138 0.000 1.084 37 T CA -0.988 61.162 62.100 0.084 0.000 1.008 37 T CB 2.627 71.534 68.868 0.065 0.000 1.170 37 T HN 0.161 nan 8.240 nan 0.000 0.509 38 K N 0.673 121.163 120.400 0.150 0.000 2.211 38 K HA -0.093 4.225 4.320 -0.003 0.000 0.203 38 K C 1.073 177.907 176.600 0.389 0.000 1.050 38 K CA 1.623 58.061 56.287 0.251 0.000 0.945 38 K CB -0.034 32.595 32.500 0.214 0.000 0.732 38 K HN 0.416 nan 8.250 nan 0.000 0.451 39 E N 1.428 121.797 120.200 0.282 0.000 2.107 39 E HA -0.123 4.226 4.350 -0.003 0.000 0.191 39 E C 1.614 178.401 176.600 0.311 0.000 0.982 39 E CA 1.327 57.929 56.400 0.337 0.000 0.809 39 E CB -0.076 29.726 29.700 0.171 0.000 0.756 39 E HN 0.355 nan 8.360 nan 0.000 0.459 40 D N -0.194 120.331 120.400 0.208 0.000 2.078 40 D HA -0.125 4.513 4.640 -0.003 0.000 0.193 40 D C 2.030 178.430 176.300 0.167 0.000 0.990 40 D CA 1.054 55.149 54.000 0.158 0.000 0.827 40 D CB -0.428 40.438 40.800 0.111 0.000 0.975 40 D HN -0.006 nan 8.370 nan 0.000 0.451 41 V N 0.984 121.008 119.914 0.183 0.000 2.324 41 V HA -0.270 3.848 4.120 -0.003 0.000 0.250 41 V C 2.238 178.419 176.094 0.144 0.000 1.060 41 V CA 1.497 63.895 62.300 0.165 0.000 1.042 41 V CB -0.604 31.335 31.823 0.193 0.000 0.650 41 V HN 0.122 nan 8.190 nan 0.000 0.450 42 F N 1.513 121.487 119.950 0.041 0.000 2.171 42 F HA -0.179 4.347 4.527 -0.003 0.000 0.300 42 F C 2.169 177.960 175.800 -0.014 0.000 1.090 42 F CA 2.114 60.081 58.000 -0.056 0.000 1.293 42 F CB -0.283 38.627 39.000 -0.151 0.000 1.013 42 F HN 0.354 nan 8.300 nan 0.000 0.486 43 D N 0.121 120.603 120.400 0.136 0.000 2.084 43 D HA -0.166 4.472 4.640 -0.003 0.000 0.196 43 D C 2.240 178.515 176.300 -0.041 0.000 0.985 43 D CA 1.473 55.500 54.000 0.046 0.000 0.826 43 D CB -0.390 40.476 40.800 0.110 0.000 0.978 43 D HN 0.234 nan 8.370 nan 0.000 0.456 44 A N 0.152 122.970 122.820 -0.003 0.000 1.940 44 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 44 A C 2.420 179.974 177.584 -0.049 0.000 1.176 44 A CA 1.498 53.529 52.037 -0.011 0.000 0.631 44 A CB -0.855 18.161 19.000 0.027 0.000 0.814 44 A HN 0.447 nan 8.150 nan 0.000 0.446 45 I N -0.793 119.719 120.570 -0.096 0.000 2.193 45 I HA -0.164 4.004 4.170 -0.003 0.000 0.240 45 I C 2.289 178.304 176.117 -0.170 0.000 1.084 45 I CA 1.052 62.278 61.300 -0.124 0.000 1.365 45 I CB -0.443 37.458 38.000 -0.164 0.000 1.064 45 I HN 0.129 nan 8.210 nan 0.000 0.410 46 V N 0.832 120.569 119.914 -0.295 0.000 2.490 46 V HA -0.230 3.889 4.120 -0.003 0.000 0.250 46 V C 2.391 178.404 176.094 -0.135 0.000 1.061 46 V CA 2.360 64.504 62.300 -0.260 0.000 1.064 46 V CB -1.156 30.435 31.823 -0.387 0.000 0.670 46 V HN 0.650 nan 8.190 nan 0.000 0.461 47 T N -2.602 111.889 114.554 -0.105 0.000 3.144 47 T HA 0.219 4.567 4.350 -0.003 0.000 0.249 47 T C 0.792 175.460 174.700 -0.053 0.000 1.089 47 T CA -0.134 61.928 62.100 -0.062 0.000 0.989 47 T CB -0.442 68.400 68.868 -0.042 0.000 0.992 47 T HN 0.335 nan 8.240 nan 0.000 0.540 48 L N -0.409 120.782 121.223 -0.054 0.000 3.634 48 L HA -0.232 4.106 4.340 -0.003 0.000 0.423 48 L C 1.298 178.146 176.870 -0.037 0.000 1.253 48 L CA 0.511 55.328 54.840 -0.038 0.000 0.885 48 L CB -1.930 40.106 42.059 -0.040 0.000 1.789 48 L HN 0.323 nan 8.230 nan 0.000 0.904 49 K N -0.300 120.080 120.400 -0.033 0.000 2.305 49 K HA 0.243 4.561 4.320 -0.003 0.000 0.199 49 K C 0.604 177.191 176.600 -0.020 0.000 1.047 49 K CA 0.818 57.085 56.287 -0.034 0.000 0.976 49 K CB 0.840 33.326 32.500 -0.023 0.000 0.765 49 K HN 0.213 nan 8.250 nan 0.000 0.474 50 V N 1.774 121.687 119.914 -0.001 0.000 2.668 50 V HA 0.441 4.559 4.120 -0.003 0.000 0.304 50 V C -1.835 174.276 176.094 0.028 0.000 1.071 50 V CA -0.778 61.538 62.300 0.026 0.000 0.894 50 V CB 1.601 33.457 31.823 0.055 0.000 1.008 50 V HN 0.276 nan 8.190 nan 0.000 0.425 51 R N 4.052 124.577 120.500 0.042 0.000 2.781 51 R HA 0.982 5.321 4.340 -0.003 0.000 0.268 51 R C -0.119 176.224 176.300 0.072 0.000 1.047 51 R CA -0.444 55.687 56.100 0.052 0.000 0.925 51 R CB 0.626 30.950 30.300 0.039 0.000 1.246 51 R HN 2.143 nan 8.270 nan 0.000 0.456 52 G N -0.830 108.021 108.800 0.085 0.000 3.355 52 G HA2 0.374 4.333 3.960 -0.003 0.000 0.686 52 G HA3 0.374 4.333 3.960 -0.003 0.000 0.686 52 G C 0.537 175.482 174.900 0.075 0.000 1.097 52 G CA 0.046 45.199 45.100 0.088 0.000 0.881 52 G HN 1.134 nan 8.290 nan 0.000 0.550 53 A N 4.506 127.361 122.820 0.059 0.000 1.882 53 A HA -0.073 4.245 4.320 -0.003 0.000 0.220 53 A C 1.091 178.704 177.584 0.048 0.000 1.253 53 A CA 3.042 55.096 52.037 0.029 0.000 0.664 53 A CB -1.204 17.784 19.000 -0.020 0.000 0.838 53 A HN 0.775 nan 8.150 nan 0.000 0.460 54 P HA -0.147 nan 4.420 nan 0.000 0.216 54 P C 1.606 178.970 177.300 0.107 0.000 1.153 54 P CA 2.107 65.251 63.100 0.073 0.000 0.848 54 P CB -0.294 31.440 31.700 0.057 0.000 0.787 55 A N -0.139 122.743 122.820 0.103 0.000 1.972 55 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 55 A C 2.379 180.034 177.584 0.118 0.000 1.169 55 A CA 1.363 53.472 52.037 0.120 0.000 0.635 55 A CB -1.594 17.476 19.000 0.115 0.000 0.810 55 A HN 0.140 nan 8.150 nan 0.000 0.446 56 I N -0.511 120.116 120.570 0.096 0.000 2.252 56 I HA -0.180 3.988 4.170 -0.003 0.000 0.245 56 I C 2.691 178.864 176.117 0.094 0.000 1.102 56 I CA 1.058 62.408 61.300 0.084 0.000 1.385 56 I CB -0.599 37.438 38.000 0.060 0.000 1.064 56 I HN 0.394 nan 8.210 nan 0.000 0.414 57 G N 1.312 110.181 108.800 0.115 0.000 2.433 57 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.216 57 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.216 57 G C 1.688 176.634 174.900 0.076 0.000 1.186 57 G CA 0.615 45.800 45.100 0.142 0.000 0.779 57 G HN 0.293 nan 8.290 nan 0.000 0.543 58 I N 1.049 121.667 120.570 0.080 0.000 2.208 58 I HA -0.206 3.963 4.170 -0.003 0.000 0.245 58 I C 2.971 179.090 176.117 0.003 0.000 1.097 58 I CA 1.636 62.919 61.300 -0.028 0.000 1.363 58 I CB -0.511 37.545 38.000 0.094 0.000 1.051 58 I HN 0.131 nan 8.210 nan 0.000 0.413 59 T N 0.611 115.265 114.554 0.166 0.000 2.777 59 T HA -0.081 4.268 4.350 -0.003 0.000 0.266 59 T C 2.086 176.910 174.700 0.207 0.000 1.040 59 T CA 1.275 63.535 62.100 0.267 0.000 1.141 59 T CB -0.321 68.670 68.868 0.204 0.000 0.868 59 T HN 0.468 nan 8.240 nan 0.000 0.444 60 A N 1.614 124.503 122.820 0.116 0.000 1.902 60 A HA 0.174 4.492 4.320 -0.003 0.000 0.217 60 A C 2.667 180.294 177.584 0.072 0.000 1.181 60 A CA 1.783 53.878 52.037 0.097 0.000 0.623 60 A CB -1.152 17.887 19.000 0.064 0.000 0.818 60 A HN 0.500 nan 8.150 nan 0.000 0.443 61 A N -0.889 121.913 122.820 -0.030 0.000 1.883 61 A HA -0.054 4.264 4.320 -0.003 0.000 0.217 61 A C 1.909 179.464 177.584 -0.048 0.000 1.186 61 A CA 1.709 53.666 52.037 -0.134 0.000 0.624 61 A CB -0.799 18.001 19.000 -0.334 0.000 0.822 61 A HN 0.449 nan 8.150 nan 0.000 0.444 62 F N 0.400 120.418 119.950 0.113 0.000 2.216 62 F HA -0.012 4.513 4.527 -0.003 0.000 0.300 62 F C 2.604 178.598 175.800 0.324 0.000 1.085 62 F CA 0.657 58.797 58.000 0.232 0.000 1.326 62 F CB -1.097 38.139 39.000 0.392 0.000 1.027 62 F HN 0.265 nan 8.300 nan 0.000 0.497 63 G N -0.181 108.863 108.800 0.407 0.000 2.404 63 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.215 63 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.215 63 G C 1.704 176.756 174.900 0.254 0.000 1.174 63 G CA 0.794 46.080 45.100 0.310 0.000 0.780 63 G HN 0.307 nan 8.290 nan 0.000 0.537 64 L N 1.620 122.956 121.223 0.190 0.000 1.989 64 L HA 0.041 4.379 4.340 -0.003 0.000 0.211 64 L C 3.050 180.015 176.870 0.159 0.000 1.071 64 L CA 2.432 57.354 54.840 0.137 0.000 0.749 64 L CB -0.893 41.210 42.059 0.073 0.000 0.890 64 L HN 0.240 nan 8.230 nan 0.000 0.431 65 A N -0.648 122.278 122.820 0.177 0.000 1.940 65 A HA -0.190 4.128 4.320 -0.003 0.000 0.219 65 A C 2.358 180.133 177.584 0.318 0.000 1.176 65 A CA 1.934 54.086 52.037 0.192 0.000 0.631 65 A CB -0.944 18.104 19.000 0.080 0.000 0.814 65 A HN 0.539 nan 8.150 nan 0.000 0.446 66 L N -0.779 120.701 121.223 0.428 0.000 2.027 66 L HA -0.147 4.192 4.340 -0.003 0.000 0.206 66 L C 2.809 179.821 176.870 0.237 0.000 1.074 66 L CA 1.839 56.922 54.840 0.404 0.000 0.745 66 L CB -0.740 41.531 42.059 0.353 0.000 0.898 66 L HN 0.434 nan 8.230 nan 0.000 0.433 67 A N -0.513 122.423 122.820 0.195 0.000 2.015 67 A HA -0.054 4.264 4.320 -0.003 0.000 0.219 67 A C 2.347 180.000 177.584 0.116 0.000 1.163 67 A CA 1.248 53.363 52.037 0.130 0.000 0.646 67 A CB -0.534 18.534 19.000 0.112 0.000 0.806 67 A HN 0.524 nan 8.150 nan 0.000 0.448 68 A N 0.036 122.945 122.820 0.148 0.000 2.070 68 A HA -0.111 4.207 4.320 -0.003 0.000 0.220 68 A C 1.980 179.715 177.584 0.253 0.000 1.159 68 A CA 1.519 53.663 52.037 0.177 0.000 0.656 68 A CB -0.352 18.804 19.000 0.260 0.000 0.800 68 A HN 0.546 nan 8.150 nan 0.000 0.453 69 K N -0.298 120.223 120.400 0.202 0.000 2.288 69 K HA -0.093 4.225 4.320 -0.003 0.000 0.201 69 K C 0.612 177.289 176.600 0.128 0.000 1.048 69 K CA 1.164 57.552 56.287 0.168 0.000 0.956 69 K CB -0.086 32.506 32.500 0.153 0.000 0.746 69 K HN 0.358 nan 8.250 nan 0.000 0.461 70 D N 0.804 121.269 120.400 0.108 0.000 2.323 70 D HA 0.015 4.653 4.640 -0.003 0.000 0.209 70 D C 0.506 176.850 176.300 0.073 0.000 0.973 70 D CA 0.436 54.479 54.000 0.072 0.000 0.874 70 D CB 0.047 40.876 40.800 0.048 0.000 0.930 70 D HN 0.146 nan 8.370 nan 0.000 0.521 71 I N 1.928 122.562 120.570 0.108 0.000 2.671 71 I HA -0.065 4.103 4.170 -0.003 0.000 0.285 71 I C 0.661 176.860 176.117 0.136 0.000 1.148 71 I CA 0.050 61.418 61.300 0.112 0.000 1.386 71 I CB 0.078 38.162 38.000 0.139 0.000 1.406 71 I HN -0.182 nan 8.210 nan 0.000 0.540 72 E N 6.259 126.509 120.200 0.083 0.000 2.044 72 E HA 0.360 4.708 4.350 -0.003 0.000 0.282 72 E C -0.550 176.093 176.600 0.072 0.000 1.031 72 E CA -0.162 56.279 56.400 0.067 0.000 0.824 72 E CB 0.838 30.561 29.700 0.039 0.000 1.076 72 E HN 0.569 nan 8.360 nan 0.000 0.395 73 T N 3.320 117.923 114.554 0.082 0.000 3.343 73 T HA 0.068 4.417 4.350 -0.003 0.000 0.383 73 T C -0.660 174.073 174.700 0.055 0.000 1.615 73 T CA -0.674 61.470 62.100 0.074 0.000 1.153 73 T CB 0.973 69.904 68.868 0.105 0.000 1.434 73 T HN 0.451 nan 8.240 nan 0.000 0.476 74 D N 1.943 122.362 120.400 0.032 0.000 2.333 74 D HA 0.049 4.687 4.640 -0.003 0.000 0.208 74 D C 0.481 176.789 176.300 0.013 0.000 0.984 74 D CA 0.230 54.236 54.000 0.011 0.000 0.873 74 D CB 0.378 41.181 40.800 0.005 0.000 0.935 74 D HN 0.454 nan 8.370 nan 0.000 0.521 75 N N 1.230 119.951 118.700 0.036 0.000 2.415 75 N HA -0.038 4.700 4.740 -0.003 0.000 0.246 75 N C 1.107 176.663 175.510 0.077 0.000 1.078 75 N CA -0.035 53.040 53.050 0.041 0.000 0.942 75 N CB 1.546 40.057 38.487 0.040 0.000 1.140 75 N HN -0.167 nan 8.380 nan 0.000 0.501 76 V N 3.820 123.765 119.914 0.051 0.000 2.392 76 V HA -0.210 3.908 4.120 -0.003 0.000 0.249 76 V C 1.828 178.009 176.094 0.145 0.000 1.059 76 V CA 2.074 64.421 62.300 0.079 0.000 1.051 76 V CB -0.383 31.442 31.823 0.003 0.000 0.658 76 V HN 0.731 nan 8.190 nan 0.000 0.455 77 T N -0.781 113.822 114.554 0.082 0.000 2.867 77 T HA -0.111 4.237 4.350 -0.003 0.000 0.268 77 T C 1.833 176.572 174.700 0.065 0.000 1.057 77 T CA 1.176 63.315 62.100 0.065 0.000 1.136 77 T CB -0.178 68.710 68.868 0.032 0.000 0.874 77 T HN 0.387 nan 8.240 nan 0.000 0.466 78 E N 0.478 120.722 120.200 0.073 0.000 2.152 78 E HA 0.023 4.372 4.350 -0.003 0.000 0.192 78 E C 1.685 178.319 176.600 0.056 0.000 0.983 78 E CA 0.396 56.826 56.400 0.050 0.000 0.818 78 E CB -0.345 29.384 29.700 0.049 0.000 0.758 78 E HN 0.543 nan 8.360 nan 0.000 0.467 79 F N 1.820 121.765 119.950 -0.009 0.000 2.075 79 F HA -0.177 4.348 4.527 -0.003 0.000 0.297 79 F C 2.299 178.094 175.800 -0.007 0.000 1.113 79 F CA 1.646 59.641 58.000 -0.007 0.000 1.218 79 F CB -0.037 38.958 39.000 -0.009 0.000 0.984 79 F HN -0.115 nan 8.300 nan 0.000 0.472 80 R N -0.076 120.445 120.500 0.034 0.000 2.081 80 R HA -0.180 4.158 4.340 -0.003 0.000 0.235 80 R C 2.456 178.680 176.300 -0.127 0.000 1.131 80 R CA 1.596 57.662 56.100 -0.057 0.000 0.960 80 R CB -0.548 29.792 30.300 0.067 0.000 0.856 80 R HN 0.298 nan 8.270 nan 0.000 0.436 81 R N 0.693 121.147 120.500 -0.075 0.000 2.091 81 R HA -0.114 4.224 4.340 -0.003 0.000 0.238 81 R C 2.315 178.550 176.300 -0.108 0.000 1.136 81 R CA 1.444 57.503 56.100 -0.068 0.000 0.959 81 R CB -0.014 30.264 30.300 -0.036 0.000 0.856 81 R HN 0.119 nan 8.270 nan 0.000 0.437 82 R N 0.172 120.573 120.500 -0.166 0.000 2.073 82 R HA -0.082 4.257 4.340 -0.003 0.000 0.229 82 R C 2.385 178.551 176.300 -0.224 0.000 1.120 82 R CA 1.029 57.020 56.100 -0.182 0.000 0.967 82 R CB -0.414 29.769 30.300 -0.195 0.000 0.862 82 R HN 0.308 nan 8.270 nan 0.000 0.436 83 L N 1.389 122.392 121.223 -0.367 0.000 2.129 83 L HA -0.203 4.135 4.340 -0.003 0.000 0.212 83 L C 1.844 178.626 176.870 -0.146 0.000 1.087 83 L CA 1.479 56.124 54.840 -0.324 0.000 0.757 83 L CB -0.090 41.713 42.059 -0.426 0.000 0.896 83 L HN 0.132 nan 8.230 nan 0.000 0.434 84 E N 0.013 120.143 120.200 -0.116 0.000 2.150 84 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 84 E C 1.753 178.336 176.600 -0.030 0.000 0.985 84 E CA 1.027 57.395 56.400 -0.054 0.000 0.814 84 E CB -0.208 29.467 29.700 -0.042 0.000 0.752 84 E HN 0.622 nan 8.360 nan 0.000 0.466 85 D N 0.451 120.824 120.400 -0.045 0.000 2.123 85 D HA -0.065 4.573 4.640 -0.003 0.000 0.200 85 D C 2.152 178.459 176.300 0.012 0.000 0.976 85 D CA 0.572 54.557 54.000 -0.024 0.000 0.831 85 D CB -0.168 40.601 40.800 -0.052 0.000 0.974 85 D HN 0.226 nan 8.370 nan 0.000 0.469 86 I N 0.925 121.493 120.570 -0.004 0.000 2.361 86 I HA -0.231 3.937 4.170 -0.003 0.000 0.251 86 I C 2.454 178.646 176.117 0.124 0.000 1.133 86 I CA 0.919 62.256 61.300 0.062 0.000 1.413 86 I CB -0.151 37.862 38.000 0.023 0.000 1.073 86 I HN -0.058 nan 8.210 nan 0.000 0.424 87 K N 0.810 121.245 120.400 0.058 0.000 2.057 87 K HA -0.234 4.084 4.320 -0.003 0.000 0.206 87 K C 2.331 178.974 176.600 0.072 0.000 1.050 87 K CA 1.227 57.547 56.287 0.055 0.000 0.935 87 K CB -0.109 32.400 32.500 0.015 0.000 0.715 87 K HN 0.197 nan 8.250 nan 0.000 0.439 88 Q N 0.048 119.892 119.800 0.073 0.000 2.050 88 Q HA -0.233 4.105 4.340 -0.003 0.000 0.202 88 Q C 2.001 178.068 176.000 0.112 0.000 0.980 88 Q CA 1.733 57.581 55.803 0.075 0.000 0.840 88 Q CB -0.478 28.296 28.738 0.060 0.000 0.898 88 Q HN 0.503 nan 8.270 nan 0.000 0.424 89 Y N 0.928 121.228 120.300 -0.001 0.000 2.081 89 Y HA -0.274 4.274 4.550 -0.003 0.000 0.280 89 Y C 2.036 177.993 175.900 0.095 0.000 1.163 89 Y CA 1.646 59.727 58.100 -0.032 0.000 1.135 89 Y CB -0.531 37.865 38.460 -0.107 0.000 0.970 89 Y HN 0.165 nan 8.280 nan 0.000 0.498 90 L N 1.275 122.506 121.223 0.013 0.000 2.141 90 L HA -0.210 4.128 4.340 -0.003 0.000 0.209 90 L C 2.337 179.238 176.870 0.051 0.000 1.094 90 L CA 1.788 56.644 54.840 0.028 0.000 0.763 90 L CB -1.479 40.646 42.059 0.110 0.000 0.908 90 L HN 0.472 nan 8.230 nan 0.000 0.437 91 N N -0.616 118.116 118.700 0.054 0.000 2.270 91 N HA -0.133 4.605 4.740 -0.003 0.000 0.181 91 N C 1.540 177.081 175.510 0.051 0.000 1.016 91 N CA 1.217 54.295 53.050 0.046 0.000 0.870 91 N CB 0.232 38.745 38.487 0.043 0.000 0.979 91 N HN 0.418 nan 8.380 nan 0.000 0.431 92 S N -0.563 115.184 115.700 0.079 0.000 2.727 92 S HA 0.038 4.506 4.470 -0.003 0.000 0.226 92 S C 1.746 176.426 174.600 0.133 0.000 0.963 92 S CA 0.178 58.438 58.200 0.100 0.000 0.950 92 S CB 0.017 63.286 63.200 0.115 0.000 0.779 92 S HN 0.199 nan 8.310 nan 0.000 0.532 93 S N 1.885 117.628 115.700 0.071 0.000 2.349 93 S HA 0.053 4.521 4.470 -0.003 0.000 0.216 93 S C 0.751 175.262 174.600 -0.148 0.000 1.033 93 S CA 0.629 58.727 58.200 -0.171 0.000 1.021 93 S CB -0.081 62.998 63.200 -0.201 0.000 0.968 93 S HN 0.701 nan 8.310 nan 0.000 0.426 94 R N -0.172 120.285 120.500 -0.071 0.000 2.698 94 R HA 0.344 4.682 4.340 -0.003 0.000 0.275 94 R C -2.165 174.126 176.300 -0.015 0.000 1.001 94 R CA -1.502 54.579 56.100 -0.032 0.000 0.896 94 R CB 1.818 32.106 30.300 -0.020 0.000 1.218 94 R HN 0.226 nan 8.270 nan 0.000 0.462 95 P HA 0.022 nan 4.420 nan 0.000 0.221 95 P C 0.745 177.998 177.300 -0.077 0.000 1.152 95 P CA 0.834 63.921 63.100 -0.022 0.000 0.851 95 P CB 0.423 32.124 31.700 0.001 0.000 0.833 96 T N 0.910 115.377 114.554 -0.146 0.000 2.708 96 T HA 0.016 4.365 4.350 -0.003 0.000 0.266 96 T C 1.280 175.774 174.700 -0.343 0.000 1.037 96 T CA 1.222 63.123 62.100 -0.330 0.000 1.146 96 T CB -0.816 67.600 68.868 -0.755 0.000 0.865 96 T HN 0.167 nan 8.240 nan 0.000 0.435 97 A N 1.140 123.781 122.820 -0.299 0.000 2.396 97 A HA 0.443 4.761 4.320 -0.003 0.000 0.279 97 A C 1.318 178.847 177.584 -0.093 0.000 1.165 97 A CA -0.271 51.645 52.037 -0.201 0.000 0.824 97 A CB -0.354 18.569 19.000 -0.128 0.000 1.100 97 A HN 0.542 nan 8.150 nan 0.000 0.516 98 I N 2.676 123.197 120.570 -0.082 0.000 2.493 98 I HA -0.200 3.968 4.170 -0.003 0.000 0.254 98 I C 1.732 177.904 176.117 0.092 0.000 1.160 98 I CA 0.992 62.288 61.300 -0.007 0.000 1.445 98 I CB -0.130 37.855 38.000 -0.025 0.000 1.086 98 I HN 0.792 nan 8.210 nan 0.000 0.433 99 N N 0.817 119.557 118.700 0.067 0.000 2.247 99 N HA -0.244 4.494 4.740 -0.003 0.000 0.189 99 N C 1.825 177.514 175.510 0.298 0.000 1.009 99 N CA 1.475 54.649 53.050 0.207 0.000 0.872 99 N CB -0.210 38.337 38.487 0.101 0.000 0.980 99 N HN 0.342 nan 8.380 nan 0.000 0.436 100 L N 0.839 122.152 121.223 0.150 0.000 1.988 100 L HA -0.041 4.297 4.340 -0.003 0.000 0.207 100 L C 2.420 179.351 176.870 0.102 0.000 1.071 100 L CA 1.762 56.666 54.840 0.107 0.000 0.744 100 L CB -1.213 40.877 42.059 0.052 0.000 0.893 100 L HN -0.107 nan 8.230 nan 0.000 0.433 101 S N -1.353 114.407 115.700 0.099 0.000 2.370 101 S HA -0.260 4.209 4.470 -0.003 0.000 0.226 101 S C 1.699 176.358 174.600 0.097 0.000 1.033 101 S CA 1.488 59.735 58.200 0.079 0.000 1.011 101 S CB -0.760 62.482 63.200 0.070 0.000 0.852 101 S HN 0.692 nan 8.310 nan 0.000 0.457 102 W N 2.137 123.430 121.300 -0.013 0.000 2.335 102 W HA -0.131 4.528 4.660 -0.003 0.000 0.311 102 W C 2.291 178.804 176.519 -0.009 0.000 1.213 102 W CA 1.737 59.077 57.345 -0.008 0.000 1.274 102 W CB -0.906 28.557 29.460 0.004 0.000 1.148 102 W HN 0.272 nan 8.180 nan 0.000 0.498 103 A N 0.000 122.683 122.820 -0.230 0.000 1.873 103 A HA -0.134 4.184 4.320 -0.003 0.000 0.215 103 A C 1.930 179.314 177.584 -0.334 0.000 1.186 103 A CA 1.685 53.404 52.037 -0.530 0.000 0.616 103 A CB -1.133 17.765 19.000 -0.170 0.000 0.823 103 A HN 0.335 nan 8.150 nan 0.000 0.442 104 L N -0.289 120.845 121.223 -0.149 0.000 2.046 104 L HA -0.118 4.220 4.340 -0.003 0.000 0.208 104 L C 2.322 179.130 176.870 -0.102 0.000 1.077 104 L CA 2.288 57.074 54.840 -0.089 0.000 0.747 104 L CB -0.947 41.100 42.059 -0.020 0.000 0.896 104 L HN 0.475 nan 8.230 nan 0.000 0.432 105 E N -0.752 119.377 120.200 -0.119 0.000 2.107 105 E HA -0.197 4.151 4.350 -0.003 0.000 0.191 105 E C 2.405 178.915 176.600 -0.149 0.000 0.982 105 E CA 0.837 57.180 56.400 -0.095 0.000 0.809 105 E CB -0.068 29.590 29.700 -0.069 0.000 0.756 105 E HN 0.291 nan 8.360 nan 0.000 0.459 106 R N -0.430 119.872 120.500 -0.329 0.000 2.092 106 R HA -0.099 4.239 4.340 -0.003 0.000 0.231 106 R C 1.815 178.001 176.300 -0.189 0.000 1.119 106 R CA 0.960 56.849 56.100 -0.352 0.000 0.970 106 R CB -0.182 29.698 30.300 -0.699 0.000 0.864 106 R HN 0.166 nan 8.270 nan 0.000 0.440 107 L N 0.212 121.324 121.223 -0.185 0.000 2.109 107 L HA -0.032 4.306 4.340 -0.003 0.000 0.207 107 L C 2.450 179.304 176.870 -0.028 0.000 1.086 107 L CA 1.585 56.362 54.840 -0.104 0.000 0.760 107 L CB -0.564 41.432 42.059 -0.104 0.000 0.910 107 L HN 0.160 nan 8.230 nan 0.000 0.437 108 S N -1.526 114.165 115.700 -0.016 0.000 2.368 108 S HA -0.273 4.195 4.470 -0.003 0.000 0.225 108 S C 2.109 176.735 174.600 0.042 0.000 1.030 108 S CA 1.335 59.545 58.200 0.018 0.000 0.999 108 S CB -0.279 62.931 63.200 0.017 0.000 0.844 108 S HN 0.594 nan 8.310 nan 0.000 0.459 109 H N 0.860 119.901 119.070 -0.049 0.000 2.457 109 H HA 0.025 4.580 4.556 -0.003 0.000 0.294 109 H C 2.350 177.660 175.328 -0.030 0.000 1.064 109 H CA 1.628 57.654 56.048 -0.037 0.000 1.330 109 H CB -0.161 29.572 29.762 -0.049 0.000 1.395 109 H HN 0.526 nan 8.280 nan 0.000 0.541 110 S N -0.388 115.342 115.700 0.050 0.000 2.474 110 S HA -0.098 4.370 4.470 -0.003 0.000 0.235 110 S C 1.862 176.452 174.600 -0.016 0.000 0.997 110 S CA 0.985 59.190 58.200 0.008 0.000 0.949 110 S CB -0.481 62.712 63.200 -0.011 0.000 0.766 110 S HN 0.316 nan 8.310 nan 0.000 0.517 111 V N -0.583 119.328 119.914 -0.005 0.000 3.578 111 V HA 0.355 4.474 4.120 -0.003 0.000 0.290 111 V C 1.901 177.987 176.094 -0.014 0.000 1.376 111 V CA 0.513 62.819 62.300 0.010 0.000 1.083 111 V CB -0.559 31.332 31.823 0.114 0.000 0.911 111 V HN 0.566 nan 8.190 nan 0.000 0.433 112 E N 1.399 121.553 120.200 -0.077 0.000 2.401 112 E HA -0.182 4.166 4.350 -0.003 0.000 0.199 112 E C 1.428 177.978 176.600 -0.084 0.000 1.023 112 E CA 1.762 58.099 56.400 -0.104 0.000 0.859 112 E CB -0.208 29.357 29.700 -0.226 0.000 0.780 112 E HN 0.634 nan 8.360 nan 0.000 0.523 113 N N 0.362 119.017 118.700 -0.075 0.000 2.197 113 N HA 0.161 4.900 4.740 -0.003 0.000 0.201 113 N C -0.277 175.206 175.510 -0.045 0.000 1.148 113 N CA 0.588 53.604 53.050 -0.056 0.000 0.883 113 N CB 0.691 39.145 38.487 -0.054 0.000 1.012 113 N HN 0.223 nan 8.380 nan 0.000 0.507 114 A N 1.220 124.012 122.820 -0.046 0.000 2.598 114 A HA -0.045 4.273 4.320 -0.003 0.000 0.239 114 A C 1.331 178.883 177.584 -0.054 0.000 1.032 114 A CA 0.241 52.243 52.037 -0.059 0.000 0.760 114 A CB -0.051 18.905 19.000 -0.074 0.000 0.946 114 A HN 0.356 nan 8.150 nan 0.000 0.512 115 I N 1.330 121.864 120.570 -0.060 0.000 3.462 115 I HA 0.095 4.263 4.170 -0.003 0.000 0.290 115 I C 0.876 176.956 176.117 -0.062 0.000 1.236 115 I CA 0.960 62.230 61.300 -0.050 0.000 1.418 115 I CB 0.114 38.088 38.000 -0.043 0.000 1.102 115 I HN 0.678 nan 8.210 nan 0.000 0.441 116 S N -1.272 114.372 115.700 -0.093 0.000 2.570 116 S HA 0.330 4.799 4.470 -0.003 0.000 0.286 116 S C 0.665 175.141 174.600 -0.206 0.000 1.099 116 S CA -0.671 57.459 58.200 -0.118 0.000 0.913 116 S CB 1.995 65.134 63.200 -0.102 0.000 1.085 116 S HN -0.034 nan 8.310 nan 0.000 0.480 117 V N 3.460 123.234 119.914 -0.234 0.000 2.548 117 V HA -0.050 4.069 4.120 -0.003 0.000 0.249 117 V C 2.103 177.949 176.094 -0.415 0.000 1.055 117 V CA 1.602 63.641 62.300 -0.435 0.000 1.065 117 V CB -0.777 30.874 31.823 -0.285 0.000 0.681 117 V HN 0.796 nan 8.190 nan 0.000 0.462 118 N N 0.249 118.810 118.700 -0.231 0.000 2.270 118 N HA -0.142 4.596 4.740 -0.003 0.000 0.181 118 N C 1.900 177.302 175.510 -0.179 0.000 1.016 118 N CA 1.391 54.338 53.050 -0.172 0.000 0.870 118 N CB -0.093 38.333 38.487 -0.102 0.000 0.979 118 N HN 0.767 nan 8.380 nan 0.000 0.431 119 E N 0.982 121.073 120.200 -0.182 0.000 2.047 119 E HA -0.085 4.263 4.350 -0.003 0.000 0.191 119 E C 1.875 178.355 176.600 -0.201 0.000 0.987 119 E CA 1.127 57.427 56.400 -0.167 0.000 0.799 119 E CB -0.119 29.502 29.700 -0.132 0.000 0.752 119 E HN 0.177 nan 8.360 nan 0.000 0.449 120 A N 1.656 124.321 122.820 -0.257 0.000 1.883 120 A HA -0.242 4.076 4.320 -0.003 0.000 0.217 120 A C 2.161 179.625 177.584 -0.201 0.000 1.186 120 A CA 2.048 53.934 52.037 -0.251 0.000 0.624 120 A CB -0.541 18.200 19.000 -0.432 0.000 0.822 120 A HN 0.250 nan 8.150 nan 0.000 0.444 121 K N -1.067 119.166 120.400 -0.279 0.000 2.009 121 K HA -0.126 4.192 4.320 -0.003 0.000 0.210 121 K C 2.154 178.707 176.600 -0.078 0.000 1.049 121 K CA 1.854 58.084 56.287 -0.095 0.000 0.929 121 K CB -0.617 31.833 32.500 -0.083 0.000 0.714 121 K HN 0.489 nan 8.250 nan 0.000 0.440 122 T N 1.499 115.963 114.554 -0.149 0.000 2.720 122 T HA -0.161 4.187 4.350 -0.003 0.000 0.268 122 T C 1.665 176.144 174.700 -0.368 0.000 1.037 122 T CA 1.180 63.131 62.100 -0.248 0.000 1.144 122 T CB -0.308 68.372 68.868 -0.313 0.000 0.864 122 T HN 0.264 nan 8.240 nan 0.000 0.444 123 N N 0.946 119.488 118.700 -0.263 0.000 2.043 123 N HA -0.060 4.678 4.740 -0.003 0.000 0.193 123 N C 1.937 177.389 175.510 -0.097 0.000 1.037 123 N CA 1.192 54.131 53.050 -0.185 0.000 0.851 123 N CB -0.315 38.104 38.487 -0.113 0.000 1.027 123 N HN 0.356 nan 8.380 nan 0.000 0.422 124 L N 0.795 121.986 121.223 -0.052 0.000 2.012 124 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 124 L C 2.444 179.270 176.870 -0.073 0.000 1.073 124 L CA 0.999 55.825 54.840 -0.025 0.000 0.748 124 L CB -0.596 41.496 42.059 0.054 0.000 0.891 124 L HN 0.010 nan 8.230 nan 0.000 0.431 125 V N -1.030 118.835 119.914 -0.082 0.000 2.237 125 V HA -0.312 3.807 4.120 -0.003 0.000 0.245 125 V C 2.427 178.472 176.094 -0.082 0.000 1.046 125 V CA 1.924 64.108 62.300 -0.192 0.000 1.007 125 V CB -0.986 30.764 31.823 -0.122 0.000 0.638 125 V HN 0.391 nan 8.190 nan 0.000 0.445 126 H N 0.042 119.021 119.070 -0.152 0.000 2.353 126 H HA -0.179 4.375 4.556 -0.003 0.000 0.298 126 H C 2.294 177.555 175.328 -0.112 0.000 1.103 126 H CA 2.014 57.997 56.048 -0.108 0.000 1.293 126 H CB -0.308 29.415 29.762 -0.065 0.000 1.372 126 H HN 0.471 nan 8.280 nan 0.000 0.501 127 E N 0.231 120.439 120.200 0.014 0.000 2.072 127 E HA -0.049 4.299 4.350 -0.003 0.000 0.191 127 E C 2.331 178.839 176.600 -0.152 0.000 0.985 127 E CA 1.042 57.404 56.400 -0.064 0.000 0.801 127 E CB -0.262 29.390 29.700 -0.080 0.000 0.750 127 E HN 0.412 nan 8.360 nan 0.000 0.452 128 A N 0.629 123.318 122.820 -0.218 0.000 1.858 128 A HA -0.177 4.142 4.320 -0.003 0.000 0.216 128 A C 2.339 179.672 177.584 -0.419 0.000 1.190 128 A CA 1.651 53.430 52.037 -0.430 0.000 0.617 128 A CB -0.822 17.877 19.000 -0.501 0.000 0.827 128 A HN 0.334 nan 8.150 nan 0.000 0.443 129 I N -0.591 119.894 120.570 -0.140 0.000 2.163 129 I HA -0.326 3.843 4.170 -0.003 0.000 0.243 129 I C 2.845 178.962 176.117 0.000 0.000 1.085 129 I CA 1.920 63.248 61.300 0.048 0.000 1.347 129 I CB -0.412 37.589 38.000 0.001 0.000 1.044 129 I HN 0.564 nan 8.210 nan 0.000 0.408 130 Q N 1.258 121.036 119.800 -0.038 0.000 2.181 130 Q HA -0.218 4.121 4.340 -0.003 0.000 0.205 130 Q C 2.292 178.295 176.000 0.006 0.000 0.980 130 Q CA 1.633 57.429 55.803 -0.011 0.000 0.862 130 Q CB -0.035 28.696 28.738 -0.012 0.000 0.905 130 Q HN 0.539 nan 8.270 nan 0.000 0.429 131 I N 0.353 120.898 120.570 -0.043 0.000 2.315 131 I HA -0.272 3.896 4.170 -0.003 0.000 0.248 131 I C 2.713 178.869 176.117 0.066 0.000 1.117 131 I CA 1.015 62.326 61.300 0.018 0.000 1.404 131 I CB -0.303 37.642 38.000 -0.091 0.000 1.071 131 I HN 0.392 nan 8.210 nan 0.000 0.419 132 Q N 0.597 120.408 119.800 0.018 0.000 2.046 132 Q HA -0.159 4.180 4.340 -0.003 0.000 0.200 132 Q C 2.377 178.446 176.000 0.116 0.000 0.975 132 Q CA 1.671 57.534 55.803 0.100 0.000 0.836 132 Q CB 0.062 28.923 28.738 0.206 0.000 0.896 132 Q HN 0.362 nan 8.270 nan 0.000 0.428 133 V N 1.157 121.128 119.914 0.096 0.000 2.515 133 V HA -0.213 3.905 4.120 -0.003 0.000 0.250 133 V C 1.924 178.070 176.094 0.086 0.000 1.058 133 V CA 1.753 64.105 62.300 0.086 0.000 1.064 133 V CB -0.445 31.414 31.823 0.060 0.000 0.675 133 V HN 0.347 nan 8.190 nan 0.000 0.461 134 E N -0.051 120.201 120.200 0.087 0.000 2.152 134 E HA -0.224 4.124 4.350 -0.003 0.000 0.192 134 E C 1.929 178.588 176.600 0.097 0.000 0.983 134 E CA 1.269 57.722 56.400 0.089 0.000 0.818 134 E CB -0.111 29.653 29.700 0.106 0.000 0.758 134 E HN 0.661 nan 8.360 nan 0.000 0.467 135 D N 0.924 121.394 120.400 0.116 0.000 2.144 135 D HA -0.159 4.480 4.640 -0.003 0.000 0.200 135 D C 1.601 177.977 176.300 0.127 0.000 0.978 135 D CA 1.057 55.123 54.000 0.111 0.000 0.833 135 D CB 0.191 41.065 40.800 0.123 0.000 0.961 135 D HN 0.139 nan 8.370 nan 0.000 0.470 136 E N -0.176 120.114 120.200 0.151 0.000 2.058 136 E HA -0.223 4.125 4.350 -0.003 0.000 0.194 136 E C 1.900 178.619 176.600 0.199 0.000 0.997 136 E CA 1.142 57.682 56.400 0.232 0.000 0.801 136 E CB -0.080 29.751 29.700 0.218 0.000 0.746 136 E HN 0.219 nan 8.360 nan 0.000 0.450 137 E N 0.349 120.616 120.200 0.111 0.000 2.106 137 E HA -0.146 4.202 4.350 -0.003 0.000 0.192 137 E C 2.089 178.699 176.600 0.017 0.000 0.984 137 E CA 1.869 58.295 56.400 0.043 0.000 0.806 137 E CB -0.281 29.436 29.700 0.030 0.000 0.750 137 E HN 0.360 nan 8.360 nan 0.000 0.458 138 T N -2.210 112.366 114.554 0.036 0.000 2.821 138 T HA -0.146 4.203 4.350 -0.003 0.000 0.267 138 T C 2.325 177.036 174.700 0.018 0.000 1.046 138 T CA 1.198 63.307 62.100 0.014 0.000 1.139 138 T CB -1.055 67.820 68.868 0.013 0.000 0.871 138 T HN 0.192 nan 8.240 nan 0.000 0.454 139 C N 1.569 120.908 119.300 0.065 0.000 2.413 139 C HA 0.022 4.480 4.460 -0.003 0.000 0.276 139 C C 3.145 178.146 174.990 0.017 0.000 1.248 139 C CA 0.634 59.706 59.018 0.090 0.000 1.742 139 C CB -1.097 26.775 27.740 0.220 0.000 2.017 139 C HN 0.589 nan 8.230 nan 0.000 0.481 140 R N 0.303 120.760 120.500 -0.070 0.000 2.082 140 R HA -0.148 4.190 4.340 -0.003 0.000 0.234 140 R C 1.999 178.229 176.300 -0.116 0.000 1.136 140 R CA 1.364 57.337 56.100 -0.212 0.000 0.935 140 R CB -0.692 29.436 30.300 -0.286 0.000 0.842 140 R HN 0.363 nan 8.270 nan 0.000 0.430 141 L N 0.788 121.964 121.223 -0.080 0.000 2.042 141 L HA -0.191 4.148 4.340 -0.003 0.000 0.210 141 L C 2.330 179.163 176.870 -0.062 0.000 1.076 141 L CA 1.670 56.470 54.840 -0.067 0.000 0.749 141 L CB -0.463 41.564 42.059 -0.054 0.000 0.893 141 L HN 0.202 nan 8.230 nan 0.000 0.432 142 I N -1.036 119.506 120.570 -0.048 0.000 2.286 142 I HA -0.219 3.949 4.170 -0.003 0.000 0.248 142 I C 2.473 178.554 176.117 -0.060 0.000 1.115 142 I CA 1.356 62.627 61.300 -0.048 0.000 1.392 142 I CB -0.900 37.085 38.000 -0.025 0.000 1.065 142 I HN 0.362 nan 8.210 nan 0.000 0.418 143 G N -0.018 108.754 108.800 -0.046 0.000 2.408 143 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.217 143 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.217 143 G C 1.567 176.437 174.900 -0.050 0.000 1.150 143 G CA 0.617 45.692 45.100 -0.041 0.000 0.776 143 G HN 0.448 nan 8.290 nan 0.000 0.542 144 Q N -0.058 119.705 119.800 -0.062 0.000 2.311 144 Q HA -0.007 4.331 4.340 -0.003 0.000 0.203 144 Q C 2.008 177.956 176.000 -0.085 0.000 0.954 144 Q CA 0.993 56.757 55.803 -0.065 0.000 0.885 144 Q CB -0.033 28.664 28.738 -0.068 0.000 0.963 144 Q HN 0.338 nan 8.270 nan 0.000 0.471 145 N N 0.213 118.854 118.700 -0.099 0.000 2.336 145 N HA 0.039 4.778 4.740 -0.003 0.000 0.177 145 N C 1.306 176.698 175.510 -0.196 0.000 1.018 145 N CA 1.236 54.211 53.050 -0.125 0.000 0.878 145 N CB -0.142 38.283 38.487 -0.104 0.000 0.997 145 N HN 0.323 nan 8.380 nan 0.000 0.433 146 A N 0.343 123.038 122.820 -0.207 0.000 2.067 146 A HA 0.044 4.362 4.320 -0.003 0.000 0.217 146 A C 1.977 179.297 177.584 -0.441 0.000 1.156 146 A CA 0.470 52.298 52.037 -0.349 0.000 0.683 146 A CB -0.394 18.477 19.000 -0.214 0.000 0.808 146 A HN 0.205 nan 8.150 nan 0.000 0.455 147 L N 0.176 121.280 121.223 -0.199 0.000 2.275 147 L HA -0.156 4.182 4.340 -0.003 0.000 0.215 147 L C 2.232 178.983 176.870 -0.198 0.000 1.119 147 L CA 1.909 56.691 54.840 -0.096 0.000 0.790 147 L CB -0.649 41.410 42.059 -0.001 0.000 0.919 147 L HN 0.522 nan 8.230 nan 0.000 0.443 148 Q N -0.818 118.836 119.800 -0.243 0.000 2.226 148 Q HA -0.159 4.179 4.340 -0.003 0.000 0.204 148 Q C 2.083 177.899 176.000 -0.307 0.000 0.975 148 Q CA 1.423 57.098 55.803 -0.212 0.000 0.866 148 Q CB -0.275 28.353 28.738 -0.183 0.000 0.915 148 Q HN 0.525 nan 8.270 nan 0.000 0.440 149 L N -0.267 120.599 121.223 -0.595 0.000 2.376 149 L HA 0.012 4.350 4.340 -0.003 0.000 0.219 149 L C -0.009 176.488 176.870 -0.623 0.000 1.133 149 L CA 0.151 54.531 54.840 -0.768 0.000 0.816 149 L CB 0.079 41.337 42.059 -1.335 0.000 0.933 149 L HN 0.059 nan 8.230 nan 0.000 0.449 150 F N -0.948 118.972 119.950 -0.050 0.000 2.507 150 F HA 0.583 5.108 4.527 -0.003 0.000 0.327 150 F C 0.388 176.184 175.800 -0.006 0.000 1.068 150 F CA -1.199 56.799 58.000 -0.003 0.000 0.965 150 F CB 0.892 39.907 39.000 0.026 0.000 1.192 150 F HN -0.354 nan 8.300 nan 0.000 0.476 151 K N 0.781 121.308 120.400 0.212 0.000 2.306 151 K HA 0.308 4.626 4.320 -0.003 0.000 0.236 151 K C -0.815 175.819 176.600 0.058 0.000 1.013 151 K CA -1.108 55.240 56.287 0.101 0.000 0.857 151 K CB 1.982 34.527 32.500 0.075 0.000 1.214 151 K HN 0.688 nan 8.250 nan 0.000 0.449 152 K N 0.089 120.503 120.400 0.023 0.000 2.472 152 K HA 0.076 4.395 4.320 -0.003 0.000 0.280 152 K C 0.555 177.138 176.600 -0.027 0.000 1.028 152 K CA 1.493 57.770 56.287 -0.016 0.000 1.045 152 K CB -0.250 32.244 32.500 -0.011 0.000 0.902 152 K HN 0.720 nan 8.250 nan 0.000 0.478 153 G N 3.203 111.946 108.800 -0.095 0.000 2.162 153 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.260 153 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.260 153 G C -0.502 174.400 174.900 0.003 0.000 0.976 153 G CA 0.447 45.501 45.100 -0.077 0.000 0.655 153 G HN 0.908 nan 8.290 nan 0.000 0.533 154 D N -0.423 119.964 120.400 -0.021 0.000 2.225 154 D HA 0.630 5.268 4.640 -0.003 0.000 0.249 154 D C 0.375 176.681 176.300 0.010 0.000 1.052 154 D CA -0.923 53.096 54.000 0.033 0.000 0.909 154 D CB 0.726 41.562 40.800 0.060 0.000 1.186 154 D HN 0.155 nan 8.370 nan 0.000 0.431 155 R N 1.162 121.707 120.500 0.075 0.000 2.265 155 R HA 0.571 4.909 4.340 -0.003 0.000 0.314 155 R C -0.449 175.861 176.300 0.017 0.000 1.053 155 R CA -0.237 55.928 56.100 0.108 0.000 0.931 155 R CB 0.711 31.130 30.300 0.197 0.000 1.024 155 R HN 0.490 nan 8.270 nan 0.000 0.457 156 I N 2.843 123.378 120.570 -0.057 0.000 2.509 156 I HA 0.393 4.562 4.170 -0.003 0.000 0.293 156 I C -0.388 175.729 176.117 0.001 0.000 1.020 156 I CA -0.801 60.432 61.300 -0.112 0.000 1.088 156 I CB 2.056 39.827 38.000 -0.381 0.000 1.267 156 I HN 0.390 nan 8.210 nan 0.000 0.430 157 M N 5.257 124.893 119.600 0.061 0.000 2.336 157 M HA 0.505 4.984 4.480 -0.003 0.000 0.342 157 M C -0.676 175.696 176.300 0.120 0.000 1.128 157 M CA 0.071 55.434 55.300 0.104 0.000 1.016 157 M CB 1.848 34.494 32.600 0.076 0.000 1.665 157 M HN 0.704 nan 8.290 nan 0.000 0.445 158 T N 4.119 118.753 114.554 0.132 0.000 2.838 158 T HA 0.749 5.097 4.350 -0.003 0.000 0.292 158 T C -1.634 173.137 174.700 0.118 0.000 1.113 158 T CA -0.685 61.497 62.100 0.136 0.000 1.008 158 T CB 1.529 70.509 68.868 0.185 0.000 1.259 158 T HN 0.760 nan 8.240 nan 0.000 0.520 159 I N 0.808 121.443 120.570 0.109 0.000 3.074 159 I HA 0.579 4.748 4.170 -0.003 0.000 0.310 159 I C 0.520 176.688 176.117 0.085 0.000 1.153 159 I CA -0.360 60.998 61.300 0.097 0.000 0.993 159 I CB 1.715 39.779 38.000 0.108 0.000 1.237 159 I HN 1.144 nan 8.210 nan 0.000 0.443 160 C N 3.570 122.910 119.300 0.068 0.000 0.168 160 C HA -0.286 4.172 4.460 -0.003 0.000 0.017 160 C C 0.081 175.115 174.990 0.073 0.000 0.171 160 C CA 0.875 59.928 59.018 0.059 0.000 0.499 160 C CB -1.356 26.422 27.740 0.063 0.000 3.212 160 C HN 1.056 nan 8.230 nan 0.000 1.118 161 N N 0.353 119.099 118.700 0.078 0.000 2.725 161 N HA 0.582 5.321 4.740 -0.003 0.000 0.248 161 N C -0.567 175.000 175.510 0.095 0.000 1.402 161 N CA 0.535 53.641 53.050 0.095 0.000 0.766 161 N CB 0.848 39.398 38.487 0.104 0.000 1.223 161 N HN 1.111 nan 8.380 nan 0.000 0.515 162 A N 1.437 124.304 122.820 0.078 0.000 3.215 162 A HA 0.664 4.982 4.320 -0.003 0.000 0.269 162 A C 0.728 178.356 177.584 0.073 0.000 1.517 162 A CA 0.049 52.126 52.037 0.065 0.000 1.221 162 A CB -0.559 18.462 19.000 0.035 0.000 1.160 162 A HN 0.599 nan 8.150 nan 0.000 0.620 163 G N -0.919 107.954 108.800 0.121 0.000 3.259 163 G HA2 0.364 4.322 3.960 -0.003 0.000 0.178 163 G HA3 0.364 4.322 3.960 -0.003 0.000 0.178 163 G C 1.126 176.148 174.900 0.203 0.000 1.129 163 G CA 0.639 45.845 45.100 0.177 0.000 0.816 163 G HN 0.286 nan 8.290 nan 0.000 0.634 164 S N -0.484 115.375 115.700 0.266 0.000 2.380 164 S HA -0.190 4.278 4.470 -0.003 0.000 0.229 164 S C 2.216 176.911 174.600 0.159 0.000 1.043 164 S CA 2.227 60.544 58.200 0.195 0.000 1.038 164 S CB -0.569 62.747 63.200 0.194 0.000 0.872 164 S HN 0.615 nan 8.310 nan 0.000 0.456 165 I N -2.125 118.562 120.570 0.195 0.000 3.956 165 I HA 0.500 4.668 4.170 -0.003 0.000 0.333 165 I C 1.481 177.682 176.117 0.139 0.000 1.302 165 I CA 0.456 61.861 61.300 0.176 0.000 1.122 165 I CB 0.054 38.187 38.000 0.221 0.000 1.013 165 I HN 0.235 nan 8.210 nan 0.000 0.405 166 A N 1.135 124.036 122.820 0.134 0.000 2.348 166 A HA 0.343 4.662 4.320 -0.003 0.000 0.224 166 A C 1.126 178.774 177.584 0.106 0.000 1.227 166 A CA 0.748 52.852 52.037 0.111 0.000 0.885 166 A CB -0.392 18.671 19.000 0.104 0.000 0.933 166 A HN 0.578 nan 8.150 nan 0.000 0.506 167 T N -4.671 109.951 114.554 0.113 0.000 2.693 167 T HA 0.430 4.779 4.350 -0.003 0.000 0.278 167 T C 1.298 176.064 174.700 0.110 0.000 0.994 167 T CA 0.405 62.570 62.100 0.110 0.000 1.033 167 T CB 0.759 69.695 68.868 0.113 0.000 1.342 167 T HN 0.348 nan 8.240 nan 0.000 0.538 168 S N 0.566 116.331 115.700 0.109 0.000 2.348 168 S HA 0.104 4.572 4.470 -0.003 0.000 0.221 168 S C 0.660 175.271 174.600 0.019 0.000 1.033 168 S CA 0.296 58.552 58.200 0.094 0.000 1.010 168 S CB -0.641 62.623 63.200 0.108 0.000 0.891 168 S HN 0.895 nan 8.310 nan 0.000 0.442 169 R N -2.756 117.727 120.500 -0.028 0.000 2.741 169 R HA 0.459 4.797 4.340 -0.003 0.000 0.276 169 R C -0.709 175.528 176.300 -0.105 0.000 1.028 169 R CA -0.396 55.557 56.100 -0.244 0.000 0.865 169 R CB 0.180 30.071 30.300 -0.681 0.000 1.268 169 R HN 0.062 nan 8.270 nan 0.000 0.475 170 Y N -0.652 119.716 120.300 0.112 0.000 2.769 170 Y HA -0.342 4.206 4.550 -0.003 0.000 0.487 170 Y C 1.049 177.056 175.900 0.178 0.000 1.131 170 Y CA 2.062 60.276 58.100 0.191 0.000 2.888 170 Y CB -2.028 36.521 38.460 0.148 0.000 0.920 170 Y HN 1.306 nan 8.280 nan 0.000 0.553 171 G N -0.984 107.986 108.800 0.283 0.000 2.627 171 G HA2 0.180 4.138 3.960 -0.003 0.000 0.214 171 G HA3 0.180 4.138 3.960 -0.003 0.000 0.214 171 G C 0.455 175.436 174.900 0.135 0.000 1.331 171 G CA 1.103 46.320 45.100 0.196 0.000 0.891 171 G HN 1.174 nan 8.290 nan 0.000 0.539 172 T N -3.485 111.108 114.554 0.066 0.000 3.426 172 T HA 0.625 4.973 4.350 -0.003 0.000 0.195 172 T C 2.589 177.248 174.700 -0.069 0.000 0.963 172 T CA 2.159 64.264 62.100 0.009 0.000 1.154 172 T CB -0.455 68.417 68.868 0.005 0.000 1.377 172 T HN 2.141 nan 8.240 nan 0.000 0.342 173 A N 1.193 123.958 122.820 -0.091 0.000 1.978 173 A HA 0.207 4.526 4.320 -0.003 0.000 0.220 173 A C 2.363 179.660 177.584 -0.478 0.000 1.170 173 A CA 1.453 53.374 52.037 -0.193 0.000 0.636 173 A CB -1.160 17.772 19.000 -0.113 0.000 0.810 173 A HN 0.598 nan 8.150 nan 0.000 0.448 174 L N -1.300 119.717 121.223 -0.344 0.000 2.509 174 L HA 0.027 4.365 4.340 -0.003 0.000 0.222 174 L C 2.882 179.565 176.870 -0.311 0.000 1.123 174 L CA 0.469 55.021 54.840 -0.480 0.000 0.856 174 L CB -0.520 41.477 42.059 -0.102 0.000 0.985 174 L HN 0.422 nan 8.230 nan 0.000 0.456 175 A N 1.829 124.591 122.820 -0.096 0.000 1.873 175 A HA -0.149 4.169 4.320 -0.003 0.000 0.218 175 A C 0.050 177.628 177.584 -0.011 0.000 1.193 175 A CA 1.883 53.965 52.037 0.074 0.000 0.629 175 A CB -1.810 17.230 19.000 0.065 0.000 0.826 175 A HN 0.289 nan 8.150 nan 0.000 0.447 176 P HA -0.135 nan 4.420 nan 0.000 0.220 176 P C 1.005 178.361 177.300 0.093 0.000 1.148 176 P CA 0.900 63.993 63.100 -0.012 0.000 0.803 176 P CB -0.252 31.483 31.700 0.059 0.000 0.782 177 F N -1.244 118.641 119.950 -0.107 0.000 2.186 177 F HA -0.083 4.442 4.527 -0.003 0.000 0.299 177 F C 2.464 178.087 175.800 -0.295 0.000 1.090 177 F CA 0.361 58.214 58.000 -0.245 0.000 1.307 177 F CB -2.046 36.728 39.000 -0.376 0.000 1.019 177 F HN -0.113 nan 8.300 nan 0.000 0.489 178 Y N -0.492 119.746 120.300 -0.104 0.000 2.220 178 Y HA -0.125 4.423 4.550 -0.003 0.000 0.291 178 Y C 2.384 178.162 175.900 -0.204 0.000 1.129 178 Y CA 0.799 58.666 58.100 -0.389 0.000 1.161 178 Y CB -0.963 36.901 38.460 -0.994 0.000 0.997 178 Y HN -0.006 nan 8.280 nan 0.000 0.522 179 L N 0.059 121.326 121.223 0.073 0.000 2.141 179 L HA -0.073 4.265 4.340 -0.003 0.000 0.209 179 L C 2.258 179.163 176.870 0.060 0.000 1.094 179 L CA 1.884 56.768 54.840 0.073 0.000 0.763 179 L CB -0.961 41.130 42.059 0.052 0.000 0.908 179 L HN 0.121 nan 8.230 nan 0.000 0.437 180 A N -0.791 122.067 122.820 0.064 0.000 1.969 180 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 180 A C 2.299 179.894 177.584 0.019 0.000 1.169 180 A CA 1.591 53.658 52.037 0.049 0.000 0.635 180 A CB -0.483 18.559 19.000 0.070 0.000 0.810 180 A HN 0.390 nan 8.150 nan 0.000 0.445 181 K N -0.295 120.113 120.400 0.013 0.000 2.155 181 K HA -0.054 4.265 4.320 -0.003 0.000 0.203 181 K C 1.905 178.537 176.600 0.054 0.000 1.052 181 K CA 1.298 57.592 56.287 0.011 0.000 0.948 181 K CB -0.161 32.340 32.500 0.002 0.000 0.728 181 K HN 0.341 nan 8.250 nan 0.000 0.448 182 Q N 0.343 120.191 119.800 0.080 0.000 2.378 182 Q HA -0.064 4.274 4.340 -0.003 0.000 0.205 182 Q C 1.007 177.043 176.000 0.060 0.000 0.954 182 Q CA 1.123 56.984 55.803 0.097 0.000 0.901 182 Q CB 0.204 29.014 28.738 0.120 0.000 0.981 182 Q HN 0.583 nan 8.270 nan 0.000 0.483 183 K N -0.474 119.951 120.400 0.042 0.000 2.373 183 K HA 0.079 4.397 4.320 -0.003 0.000 0.202 183 K C -0.414 176.196 176.600 0.017 0.000 1.025 183 K CA 0.040 56.343 56.287 0.027 0.000 1.115 183 K CB 0.620 33.133 32.500 0.021 0.000 0.858 183 K HN -0.235 nan 8.250 nan 0.000 0.525 184 D N 0.813 121.222 120.400 0.015 0.000 2.945 184 D HA -0.164 4.474 4.640 -0.003 0.000 0.225 184 D C -0.813 175.476 176.300 -0.018 0.000 1.158 184 D CA 0.613 54.613 54.000 -0.001 0.000 0.805 184 D CB -0.919 39.883 40.800 0.003 0.000 1.098 184 D HN 0.304 nan 8.370 nan 0.000 0.426 185 L N 1.068 122.279 121.223 -0.020 0.000 2.325 185 L HA 0.394 4.733 4.340 -0.003 0.000 0.284 185 L C 1.193 178.012 176.870 -0.084 0.000 1.089 185 L CA 0.202 55.023 54.840 -0.032 0.000 0.836 185 L CB 0.922 42.978 42.059 -0.004 0.000 1.184 185 L HN 0.065 nan 8.230 nan 0.000 0.444 186 G N 7.146 115.878 108.800 -0.112 0.000 2.363 186 G HA2 0.274 4.232 3.960 -0.003 0.000 0.285 186 G HA3 0.274 4.232 3.960 -0.003 0.000 0.285 186 G C -0.406 174.277 174.900 -0.362 0.000 1.084 186 G CA -0.242 44.730 45.100 -0.215 0.000 1.216 186 G HN 0.563 nan 8.290 nan 0.000 0.429 187 L N 3.590 124.572 121.223 -0.401 0.000 2.341 187 L HA 0.385 4.723 4.340 -0.003 0.000 0.278 187 L C -0.493 176.029 176.870 -0.580 0.000 1.005 187 L CA -1.097 53.455 54.840 -0.480 0.000 0.818 187 L CB 2.039 43.878 42.059 -0.367 0.000 1.259 187 L HN 0.452 nan 8.230 nan 0.000 0.418 188 H N 4.358 123.251 119.070 -0.295 0.000 2.581 188 H HA 0.390 4.945 4.556 -0.003 0.000 0.308 188 H C -0.601 174.445 175.328 -0.470 0.000 1.040 188 H CA -0.634 55.205 56.048 -0.348 0.000 1.231 188 H CB 1.618 31.236 29.762 -0.241 0.000 1.396 188 H HN 0.296 nan 8.280 nan 0.000 0.467 189 I N 3.297 123.576 120.570 -0.485 0.000 2.385 189 I HA 0.098 4.266 4.170 -0.003 0.000 0.294 189 I C -0.307 175.527 176.117 -0.471 0.000 0.988 189 I CA -0.347 60.631 61.300 -0.536 0.000 1.265 189 I CB 0.548 38.142 38.000 -0.676 0.000 1.388 189 I HN 0.374 nan 8.210 nan 0.000 0.480 190 Y N 4.935 125.138 120.300 -0.161 0.000 2.356 190 Y HA 0.688 5.236 4.550 -0.002 0.000 0.334 190 Y C 0.243 176.115 175.900 -0.046 0.000 0.958 190 Y CA -0.746 57.302 58.100 -0.087 0.000 1.196 190 Y CB 1.502 39.916 38.460 -0.076 0.000 1.137 190 Y HN 0.615 nan 8.280 nan 0.000 0.485 191 A N 2.712 125.576 122.820 0.073 0.000 2.292 191 A HA 0.579 4.897 4.320 -0.003 0.000 0.319 191 A C -0.697 176.938 177.584 0.085 0.000 1.206 191 A CA -0.570 51.512 52.037 0.075 0.000 0.835 191 A CB 0.208 19.236 19.000 0.046 0.000 1.164 191 A HN 0.842 nan 8.150 nan 0.000 0.505 192 C N 2.571 121.920 119.300 0.083 0.000 2.499 192 C HA 0.226 4.684 4.460 -0.003 0.000 0.386 192 C C 2.050 177.072 174.990 0.054 0.000 1.293 192 C CA 0.046 59.105 59.018 0.068 0.000 1.884 192 C CB -0.263 27.517 27.740 0.067 0.000 2.509 192 C HN 1.075 nan 8.230 nan 0.000 0.566 193 E N 1.415 121.641 120.200 0.043 0.000 2.219 193 E HA -0.190 4.158 4.350 -0.003 0.000 0.198 193 E C 0.217 176.831 176.600 0.023 0.000 0.998 193 E CA 1.519 57.938 56.400 0.032 0.000 0.818 193 E CB -0.374 29.340 29.700 0.023 0.000 0.741 193 E HN 0.792 nan 8.360 nan 0.000 0.477 194 T N 1.365 115.931 114.554 0.020 0.000 3.245 194 T HA -0.128 4.220 4.350 -0.003 0.000 0.434 194 T C -0.235 174.455 174.700 -0.018 0.000 0.770 194 T CA 0.411 62.514 62.100 0.005 0.000 2.278 194 T CB -0.909 67.964 68.868 0.009 0.000 1.692 194 T HN 0.262 nan 8.240 nan 0.000 0.677 195 R N 2.390 122.877 120.500 -0.021 0.000 2.679 195 R HA 0.268 4.607 4.340 -0.003 0.000 0.269 195 R C -1.020 175.242 176.300 -0.064 0.000 1.076 195 R CA -1.771 54.308 56.100 -0.035 0.000 1.160 195 R CB 0.237 30.522 30.300 -0.025 0.000 1.054 195 R HN 0.318 nan 8.270 nan 0.000 0.507 196 P HA 0.055 nan 4.420 nan 0.000 0.252 196 P C 0.906 178.171 177.300 -0.057 0.000 1.218 196 P CA 0.326 63.390 63.100 -0.059 0.000 0.807 196 P CB 0.491 32.152 31.700 -0.065 0.000 1.072 197 V N 0.550 120.421 119.914 -0.070 0.000 2.871 197 V HA -0.032 4.086 4.120 -0.003 0.000 0.256 197 V C 1.530 177.596 176.094 -0.046 0.000 1.082 197 V CA 0.681 62.943 62.300 -0.063 0.000 1.105 197 V CB -1.071 30.706 31.823 -0.078 0.000 0.713 197 V HN 0.042 nan 8.190 nan 0.000 0.473 198 L N -0.610 120.591 121.223 -0.037 0.000 3.730 198 L HA -0.315 4.023 4.340 -0.003 0.000 0.410 198 L C 1.409 178.274 176.870 -0.008 0.000 1.234 198 L CA -0.054 54.775 54.840 -0.019 0.000 0.911 198 L CB -1.661 40.387 42.059 -0.019 0.000 1.942 198 L HN 0.343 nan 8.230 nan 0.000 0.860 199 Q N -0.023 119.773 119.800 -0.007 0.000 2.291 199 Q HA -0.074 4.264 4.340 -0.003 0.000 0.206 199 Q C 2.129 178.155 176.000 0.044 0.000 0.976 199 Q CA 1.779 57.590 55.803 0.013 0.000 0.875 199 Q CB -0.096 28.651 28.738 0.015 0.000 0.927 199 Q HN 0.705 nan 8.270 nan 0.000 0.450 200 G N -0.879 107.946 108.800 0.041 0.000 2.430 200 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.216 200 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.216 200 G C 1.530 176.469 174.900 0.064 0.000 1.146 200 G CA 0.632 45.769 45.100 0.060 0.000 0.793 200 G HN 0.323 nan 8.290 nan 0.000 0.537 201 S N -0.088 115.640 115.700 0.046 0.000 2.348 201 S HA 0.020 4.488 4.470 -0.003 0.000 0.219 201 S C 2.463 177.098 174.600 0.057 0.000 1.033 201 S CA 0.710 58.937 58.200 0.045 0.000 0.974 201 S CB -0.061 63.153 63.200 0.024 0.000 0.868 201 S HN 0.357 nan 8.310 nan 0.000 0.459 202 R N 0.023 120.542 120.500 0.031 0.000 2.200 202 R HA 0.229 4.567 4.340 -0.003 0.000 0.208 202 R C 1.711 178.027 176.300 0.027 0.000 1.033 202 R CA 0.709 56.808 56.100 -0.002 0.000 1.000 202 R CB -0.028 30.234 30.300 -0.063 0.000 0.906 202 R HN 0.380 nan 8.270 nan 0.000 0.462 203 L N -1.841 119.442 121.223 0.100 0.000 2.541 203 L HA 0.178 4.516 4.340 -0.003 0.000 0.187 203 L C 1.977 179.034 176.870 0.312 0.000 1.098 203 L CA 0.351 55.315 54.840 0.206 0.000 0.846 203 L CB -0.606 41.528 42.059 0.125 0.000 1.151 203 L HN -0.088 nan 8.230 nan 0.000 0.492 204 T N 0.875 115.547 114.554 0.197 0.000 2.643 204 T HA -0.159 4.190 4.350 -0.003 0.000 0.264 204 T C 1.996 176.786 174.700 0.150 0.000 1.045 204 T CA 1.726 63.926 62.100 0.168 0.000 1.155 204 T CB -0.299 68.640 68.868 0.119 0.000 0.863 204 T HN 0.367 nan 8.240 nan 0.000 0.420 205 A N 0.187 123.087 122.820 0.133 0.000 1.978 205 A HA -0.134 4.184 4.320 -0.003 0.000 0.220 205 A C 2.032 179.708 177.584 0.152 0.000 1.170 205 A CA 1.687 53.784 52.037 0.100 0.000 0.636 205 A CB -1.032 18.019 19.000 0.085 0.000 0.810 205 A HN 0.749 nan 8.150 nan 0.000 0.448 206 W N 1.416 122.733 121.300 0.028 0.000 2.407 206 W HA -0.145 4.513 4.660 -0.003 0.000 0.305 206 W C 2.184 178.744 176.519 0.069 0.000 1.196 206 W CA 1.731 59.099 57.345 0.039 0.000 1.311 206 W CB -0.165 29.316 29.460 0.035 0.000 1.135 206 W HN 0.569 nan 8.180 nan 0.000 0.514 207 E N -0.153 120.054 120.200 0.011 0.000 2.216 207 E HA -0.161 4.187 4.350 -0.003 0.000 0.192 207 E C 2.060 178.629 176.600 -0.052 0.000 0.988 207 E CA 1.209 57.482 56.400 -0.210 0.000 0.834 207 E CB -0.858 28.917 29.700 0.125 0.000 0.772 207 E HN 0.364 nan 8.360 nan 0.000 0.479 208 L N 0.137 121.337 121.223 -0.039 0.000 2.109 208 L HA -0.029 4.309 4.340 -0.003 0.000 0.207 208 L C 2.696 179.504 176.870 -0.103 0.000 1.086 208 L CA 1.012 55.783 54.840 -0.115 0.000 0.760 208 L CB -0.296 41.689 42.059 -0.123 0.000 0.910 208 L HN 0.242 nan 8.230 nan 0.000 0.437 209 M N -0.831 118.713 119.600 -0.094 0.000 2.200 209 M HA -0.212 4.266 4.480 -0.003 0.000 0.265 209 M C 2.084 178.325 176.300 -0.099 0.000 1.066 209 M CA 1.409 56.658 55.300 -0.084 0.000 1.127 209 M CB -0.257 32.309 32.600 -0.057 0.000 1.379 209 M HN 0.236 nan 8.290 nan 0.000 0.420 210 Q N 0.220 119.912 119.800 -0.180 0.000 2.515 210 Q HA -0.054 4.284 4.340 -0.003 0.000 0.214 210 Q C 1.017 176.982 176.000 -0.059 0.000 0.971 210 Q CA 0.781 56.457 55.803 -0.212 0.000 0.952 210 Q CB 0.114 28.535 28.738 -0.530 0.000 0.999 210 Q HN 0.536 nan 8.270 nan 0.000 0.524 211 G N -1.695 107.116 108.800 0.018 0.000 3.443 211 G HA2 0.274 4.233 3.960 -0.003 0.000 0.252 211 G HA3 0.274 4.233 3.960 -0.003 0.000 0.252 211 G C 0.677 175.621 174.900 0.073 0.000 1.015 211 G CA 0.136 45.330 45.100 0.156 0.000 0.891 211 G HN 0.423 nan 8.290 nan 0.000 0.510 212 G N 0.679 109.478 108.800 -0.001 0.000 2.147 212 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.244 212 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.244 212 G C 0.321 175.188 174.900 -0.055 0.000 1.005 212 G CA 0.161 45.249 45.100 -0.020 0.000 0.713 212 G HN 0.351 nan 8.290 nan 0.000 0.515 213 I N 0.784 121.295 120.570 -0.098 0.000 2.519 213 I HA 0.233 4.401 4.170 -0.003 0.000 0.287 213 I C 0.414 176.436 176.117 -0.160 0.000 1.047 213 I CA -0.630 60.571 61.300 -0.165 0.000 1.381 213 I CB 1.160 39.009 38.000 -0.251 0.000 1.417 213 I HN 0.163 nan 8.210 nan 0.000 0.540 214 D N 5.862 126.156 120.400 -0.178 0.000 2.402 214 D HA 0.261 4.899 4.640 -0.003 0.000 0.235 214 D C -0.737 175.429 176.300 -0.224 0.000 1.226 214 D CA 0.033 53.943 54.000 -0.149 0.000 0.918 214 D CB 0.592 41.351 40.800 -0.068 0.000 1.043 214 D HN 0.257 nan 8.370 nan 0.000 0.506 215 V N 3.429 123.216 119.914 -0.212 0.000 2.715 215 V HA 0.672 4.790 4.120 -0.003 0.000 0.310 215 V C -0.550 175.395 176.094 -0.249 0.000 1.054 215 V CA -0.300 61.847 62.300 -0.255 0.000 0.928 215 V CB 2.227 33.943 31.823 -0.178 0.000 1.007 215 V HN 0.598 nan 8.190 nan 0.000 0.437 216 T N 6.835 121.187 114.554 -0.337 0.000 2.848 216 T HA 0.494 4.842 4.350 -0.003 0.000 0.285 216 T C -0.935 173.715 174.700 -0.084 0.000 0.995 216 T CA -0.244 61.706 62.100 -0.250 0.000 0.970 216 T CB 1.285 69.895 68.868 -0.430 0.000 0.976 216 T HN 0.632 nan 8.240 nan 0.000 0.441 217 L N 5.843 127.059 121.223 -0.012 0.000 2.312 217 L HA 0.766 5.104 4.340 -0.003 0.000 0.281 217 L C -0.607 176.305 176.870 0.070 0.000 1.070 217 L CA -0.285 54.575 54.840 0.034 0.000 0.805 217 L CB 0.148 42.222 42.059 0.025 0.000 1.174 217 L HN 0.701 nan 8.230 nan 0.000 0.434 218 I N 0.141 120.761 120.570 0.082 0.000 3.174 218 I HA 0.691 4.859 4.170 -0.003 0.000 0.313 218 I C -0.151 175.998 176.117 0.053 0.000 1.155 218 I CA -0.723 60.623 61.300 0.076 0.000 0.977 218 I CB 2.096 40.151 38.000 0.093 0.000 1.248 218 I HN 0.621 nan 8.210 nan 0.000 0.453 219 T N -1.970 112.607 114.554 0.039 0.000 2.847 219 T HA 0.260 4.608 4.350 -0.003 0.000 0.279 219 T C 0.486 175.205 174.700 0.032 0.000 0.984 219 T CA -0.399 61.718 62.100 0.029 0.000 0.988 219 T CB 1.155 70.034 68.868 0.018 0.000 1.040 219 T HN 0.630 nan 8.240 nan 0.000 0.528 220 D N 0.892 121.308 120.400 0.027 0.000 2.144 220 D HA -0.118 4.521 4.640 -0.003 0.000 0.199 220 D C 2.305 178.622 176.300 0.028 0.000 0.984 220 D CA 1.752 55.769 54.000 0.030 0.000 0.834 220 D CB -0.466 40.348 40.800 0.023 0.000 0.955 220 D HN 0.736 nan 8.370 nan 0.000 0.465 221 S N -0.163 115.550 115.700 0.022 0.000 2.515 221 S HA -0.035 4.433 4.470 -0.003 0.000 0.231 221 S C 1.868 176.484 174.600 0.028 0.000 0.987 221 S CA 0.313 58.525 58.200 0.021 0.000 0.936 221 S CB -0.264 62.942 63.200 0.011 0.000 0.766 221 S HN 0.183 nan 8.310 nan 0.000 0.528 222 M N 0.925 120.543 119.600 0.030 0.000 2.558 222 M HA 0.252 4.731 4.480 -0.003 0.000 0.255 222 M C 2.484 178.808 176.300 0.040 0.000 1.113 222 M CA 0.596 55.922 55.300 0.043 0.000 1.097 222 M CB -0.436 32.189 32.600 0.041 0.000 1.426 222 M HN 0.505 nan 8.290 nan 0.000 0.488 223 A N 1.204 124.040 122.820 0.028 0.000 1.903 223 A HA -0.242 4.076 4.320 -0.003 0.000 0.219 223 A C 2.381 179.960 177.584 -0.008 0.000 1.191 223 A CA 2.422 54.462 52.037 0.005 0.000 0.638 223 A CB -0.996 18.024 19.000 0.033 0.000 0.823 223 A HN 0.507 nan 8.150 nan 0.000 0.451 224 A N -1.840 121.022 122.820 0.071 0.000 1.877 224 A HA -0.226 4.093 4.320 -0.003 0.000 0.216 224 A C 2.165 179.798 177.584 0.082 0.000 1.186 224 A CA 1.759 53.896 52.037 0.166 0.000 0.620 224 A CB -0.962 18.168 19.000 0.216 0.000 0.822 224 A HN 0.780 nan 8.150 nan 0.000 0.443 225 H N -0.576 118.486 119.070 -0.014 0.000 2.423 225 H HA -0.073 4.481 4.556 -0.003 0.000 0.297 225 H C 1.769 177.007 175.328 -0.149 0.000 1.075 225 H CA 1.777 57.796 56.048 -0.048 0.000 1.342 225 H CB 0.177 29.920 29.762 -0.031 0.000 1.395 225 H HN 0.446 nan 8.280 nan 0.000 0.530 226 T N 0.589 115.024 114.554 -0.197 0.000 2.896 226 T HA -0.045 4.303 4.350 -0.003 0.000 0.263 226 T C 2.246 176.665 174.700 -0.467 0.000 1.050 226 T CA 0.884 62.777 62.100 -0.345 0.000 1.140 226 T CB -0.047 68.636 68.868 -0.308 0.000 0.877 226 T HN 0.304 nan 8.240 nan 0.000 0.457 227 M N 0.741 120.046 119.600 -0.491 0.000 2.213 227 M HA -0.044 4.434 4.480 -0.003 0.000 0.263 227 M C 2.409 178.204 176.300 -0.841 0.000 1.062 227 M CA 1.302 56.208 55.300 -0.656 0.000 1.105 227 M CB -0.176 31.945 32.600 -0.799 0.000 1.385 227 M HN 0.041 nan 8.290 nan 0.000 0.417 228 K N 0.364 120.246 120.400 -0.864 0.000 2.099 228 K HA -0.100 4.219 4.320 -0.003 0.000 0.203 228 K C 1.724 178.105 176.600 -0.365 0.000 1.047 228 K CA 1.233 57.175 56.287 -0.575 0.000 0.963 228 K CB 0.103 32.447 32.500 -0.260 0.000 0.759 228 K HN 0.038 nan 8.250 nan 0.000 0.451 229 E N 0.867 120.805 120.200 -0.437 0.000 2.150 229 E HA -0.064 4.284 4.350 -0.003 0.000 0.193 229 E C 1.026 177.454 176.600 -0.287 0.000 0.985 229 E CA 1.196 57.369 56.400 -0.378 0.000 0.814 229 E CB 0.284 29.655 29.700 -0.548 0.000 0.752 229 E HN 0.046 nan 8.360 nan 0.000 0.466 230 K N 0.186 120.382 120.400 -0.340 0.000 2.373 230 K HA 0.154 4.472 4.320 -0.003 0.000 0.202 230 K C -0.348 176.116 176.600 -0.227 0.000 1.025 230 K CA -0.022 56.088 56.287 -0.295 0.000 1.115 230 K CB 0.521 32.715 32.500 -0.511 0.000 0.858 230 K HN 0.158 nan 8.250 nan 0.000 0.525 231 Q N 1.269 120.930 119.800 -0.232 0.000 2.435 231 Q HA -0.188 4.151 4.340 -0.003 0.000 0.312 231 Q C -0.241 175.675 176.000 -0.140 0.000 1.333 231 Q CA 0.309 56.012 55.803 -0.167 0.000 0.883 231 Q CB -1.363 27.321 28.738 -0.091 0.000 1.170 231 Q HN 0.213 nan 8.270 nan 0.000 0.443 232 I N 0.728 121.173 120.570 -0.208 0.000 2.919 232 I HA -0.143 4.026 4.170 -0.003 0.000 0.303 232 I C 1.769 177.859 176.117 -0.045 0.000 1.221 232 I CA 1.505 62.724 61.300 -0.134 0.000 1.444 232 I CB 0.686 38.580 38.000 -0.176 0.000 1.331 232 I HN 0.377 nan 8.210 nan 0.000 0.572 233 S N 3.486 119.198 115.700 0.019 0.000 2.511 233 S HA 0.563 5.032 4.470 -0.003 0.000 0.214 233 S C 0.513 175.199 174.600 0.144 0.000 0.997 233 S CA 0.194 58.441 58.200 0.078 0.000 0.908 233 S CB 0.618 63.878 63.200 0.099 0.000 0.803 233 S HN 0.916 nan 8.310 nan 0.000 0.504 234 A N 0.234 123.136 122.820 0.137 0.000 2.544 234 A HA 0.652 4.971 4.320 -0.003 0.000 0.291 234 A C -1.865 175.823 177.584 0.173 0.000 1.055 234 A CA -0.700 51.469 52.037 0.221 0.000 0.651 234 A CB 0.640 19.929 19.000 0.482 0.000 1.296 234 A HN 0.432 nan 8.150 nan 0.000 0.431 235 V N 0.796 120.821 119.914 0.185 0.000 2.638 235 V HA 0.712 4.830 4.120 -0.003 0.000 0.306 235 V C -0.705 175.401 176.094 0.020 0.000 1.052 235 V CA -0.280 62.080 62.300 0.100 0.000 0.885 235 V CB 1.686 33.599 31.823 0.150 0.000 0.999 235 V HN 0.885 nan 8.190 nan 0.000 0.424 236 I N 5.655 126.256 120.570 0.052 0.000 2.534 236 I HA 0.764 4.933 4.170 -0.003 0.000 0.288 236 I C -0.878 175.218 176.117 -0.035 0.000 1.077 236 I CA -0.583 60.745 61.300 0.047 0.000 1.051 236 I CB 1.822 39.976 38.000 0.256 0.000 1.234 236 I HN 0.607 nan 8.210 nan 0.000 0.425 237 V N 3.957 123.798 119.914 -0.121 0.000 3.126 237 V HA 0.944 5.063 4.120 -0.003 0.000 0.314 237 V C 0.237 176.313 176.094 -0.029 0.000 1.138 237 V CA -0.197 62.076 62.300 -0.045 0.000 1.034 237 V CB 1.161 32.975 31.823 -0.015 0.000 1.075 237 V HN 0.714 nan 8.190 nan 0.000 0.442 238 G N -0.309 108.495 108.800 0.007 0.000 2.574 238 G HA2 0.866 4.824 3.960 -0.003 0.000 0.248 238 G HA3 0.866 4.824 3.960 -0.003 0.000 0.248 238 G C -0.362 174.537 174.900 -0.002 0.000 1.422 238 G CA -0.351 44.748 45.100 -0.001 0.000 1.051 238 G HN 1.921 nan 8.290 nan 0.000 0.560 239 A N -1.738 121.068 122.820 -0.024 0.000 2.566 239 A HA 0.590 4.909 4.320 -0.003 0.000 0.297 239 A C -0.406 177.130 177.584 -0.080 0.000 1.059 239 A CA -0.277 51.726 52.037 -0.058 0.000 0.691 239 A CB 1.682 20.596 19.000 -0.144 0.000 1.282 239 A HN 0.431 nan 8.150 nan 0.000 0.401 240 D N -0.078 120.259 120.400 -0.104 0.000 2.388 240 D HA 0.214 4.853 4.640 -0.003 0.000 0.208 240 D C 0.434 176.600 176.300 -0.223 0.000 1.035 240 D CA 0.856 54.748 54.000 -0.180 0.000 0.875 240 D CB 0.306 40.896 40.800 -0.350 0.000 0.984 240 D HN 0.517 nan 8.370 nan 0.000 0.508 241 R N 0.205 120.573 120.500 -0.220 0.000 3.170 241 R HA 0.235 4.574 4.340 -0.003 0.000 0.257 241 R C -1.978 174.183 176.300 -0.231 0.000 1.139 241 R CA -0.379 55.588 56.100 -0.222 0.000 1.158 241 R CB 0.124 30.308 30.300 -0.194 0.000 1.269 241 R HN -0.082 nan 8.270 nan 0.000 0.459 242 I N 3.902 124.280 120.570 -0.321 0.000 2.354 242 I HA 0.498 4.667 4.170 -0.003 0.000 0.292 242 I C 0.668 176.695 176.117 -0.150 0.000 0.989 242 I CA -0.770 60.335 61.300 -0.324 0.000 1.188 242 I CB 1.876 39.438 38.000 -0.730 0.000 1.342 242 I HN 0.681 nan 8.210 nan 0.000 0.457 243 A N 6.032 128.811 122.820 -0.068 0.000 2.287 243 A HA 0.289 4.607 4.320 -0.003 0.000 0.273 243 A C 1.324 178.936 177.584 0.046 0.000 1.091 243 A CA -0.585 51.442 52.037 -0.016 0.000 0.817 243 A CB 0.428 19.417 19.000 -0.019 0.000 1.069 243 A HN 0.914 nan 8.150 nan 0.000 0.492 244 K N 0.268 120.686 120.400 0.030 0.000 2.360 244 K HA -0.207 4.111 4.320 -0.003 0.000 0.201 244 K C 0.928 177.558 176.600 0.050 0.000 1.046 244 K CA 1.963 58.278 56.287 0.047 0.000 0.940 244 K CB -0.230 32.266 32.500 -0.007 0.000 0.748 244 K HN 0.549 nan 8.250 nan 0.000 0.465 245 N N 0.546 119.257 118.700 0.018 0.000 2.300 245 N HA -0.067 4.671 4.740 -0.003 0.000 0.179 245 N C 1.262 176.753 175.510 -0.031 0.000 1.016 245 N CA 1.673 54.700 53.050 -0.038 0.000 0.876 245 N CB 0.366 38.845 38.487 -0.013 0.000 0.979 245 N HN 0.521 nan 8.380 nan 0.000 0.432 246 G N -0.683 108.140 108.800 0.038 0.000 2.238 246 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.217 246 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.217 246 G C -0.536 174.363 174.900 -0.002 0.000 0.996 246 G CA 0.048 45.142 45.100 -0.010 0.000 0.632 246 G HN 0.380 nan 8.290 nan 0.000 0.503 247 D N 2.242 122.684 120.400 0.070 0.000 2.570 247 D HA 0.363 5.002 4.640 -0.003 0.000 0.243 247 D C 0.498 176.786 176.300 -0.019 0.000 1.171 247 D CA 1.080 55.117 54.000 0.061 0.000 0.879 247 D CB 0.722 41.552 40.800 0.051 0.000 1.143 247 D HN 0.185 nan 8.370 nan 0.000 0.511 248 T N 1.790 116.337 114.554 -0.011 0.000 2.767 248 T HA 0.556 4.904 4.350 -0.003 0.000 0.284 248 T C 0.146 174.834 174.700 -0.020 0.000 0.973 248 T CA -0.685 61.390 62.100 -0.042 0.000 0.996 248 T CB 1.337 70.203 68.868 -0.004 0.000 0.927 248 T HN 0.327 nan 8.240 nan 0.000 0.456 249 A N 4.090 126.872 122.820 -0.063 0.000 2.274 249 A HA 0.735 5.053 4.320 -0.003 0.000 0.309 249 A C 0.132 177.714 177.584 -0.003 0.000 1.226 249 A CA -0.523 51.485 52.037 -0.048 0.000 0.853 249 A CB 0.219 19.136 19.000 -0.137 0.000 1.146 249 A HN 0.779 nan 8.150 nan 0.000 0.518 250 N N 0.647 119.433 118.700 0.144 0.000 3.039 250 N HA 0.377 5.115 4.740 -0.003 0.000 0.257 250 N C -0.921 174.841 175.510 0.420 0.000 1.497 250 N CA -0.740 52.458 53.050 0.248 0.000 0.861 250 N CB 1.076 39.666 38.487 0.173 0.000 1.479 250 N HN 0.453 nan 8.380 nan 0.000 0.547 251 K N 1.003 121.599 120.400 0.328 0.000 2.530 251 K HA 0.044 4.362 4.320 -0.003 0.000 0.280 251 K C -0.233 176.386 176.600 0.033 0.000 1.004 251 K CA -0.004 56.329 56.287 0.076 0.000 1.071 251 K CB -0.298 32.215 32.500 0.021 0.000 0.876 251 K HN 0.517 nan 8.250 nan 0.000 0.487 252 I N 4.349 124.854 120.570 -0.108 0.000 2.906 252 I HA 0.079 4.247 4.170 -0.003 0.000 0.301 252 I C 1.277 177.399 176.117 0.007 0.000 1.221 252 I CA 2.347 63.619 61.300 -0.047 0.000 1.435 252 I CB -0.073 37.843 38.000 -0.140 0.000 1.345 252 I HN 0.860 nan 8.210 nan 0.000 0.558 253 G N 3.594 112.434 108.800 0.067 0.000 2.352 253 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.204 253 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.204 253 G C 0.964 175.932 174.900 0.113 0.000 1.004 253 G CA 0.249 45.392 45.100 0.072 0.000 0.648 253 G HN 0.615 nan 8.290 nan 0.000 0.491 254 T N 0.603 115.251 114.554 0.158 0.000 2.652 254 T HA -0.182 4.166 4.350 -0.003 0.000 0.267 254 T C 1.796 176.606 174.700 0.185 0.000 1.039 254 T CA 2.049 64.286 62.100 0.229 0.000 1.153 254 T CB -0.362 68.668 68.868 0.271 0.000 0.863 254 T HN 0.507 nan 8.240 nan 0.000 0.428 255 Y N 2.126 122.441 120.300 0.025 0.000 2.069 255 Y HA -0.176 4.373 4.550 -0.002 0.000 0.278 255 Y C 2.573 178.422 175.900 -0.084 0.000 1.175 255 Y CA 1.316 59.387 58.100 -0.047 0.000 1.134 255 Y CB -1.103 37.351 38.460 -0.010 0.000 0.965 255 Y HN 0.188 nan 8.280 nan 0.000 0.498 256 G N -0.194 108.502 108.800 -0.173 0.000 2.422 256 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.218 256 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.218 256 G C 1.639 176.439 174.900 -0.167 0.000 1.146 256 G CA 0.954 45.905 45.100 -0.249 0.000 0.769 256 G HN 0.398 nan 8.290 nan 0.000 0.547 257 L N 1.373 122.563 121.223 -0.055 0.000 2.012 257 L HA 0.038 4.377 4.340 -0.003 0.000 0.210 257 L C 3.251 180.055 176.870 -0.110 0.000 1.073 257 L CA 1.812 56.668 54.840 0.027 0.000 0.748 257 L CB -0.920 41.254 42.059 0.191 0.000 0.891 257 L HN 0.285 nan 8.230 nan 0.000 0.431 258 A N -0.818 121.726 122.820 -0.459 0.000 1.933 258 A HA -0.208 4.111 4.320 -0.003 0.000 0.218 258 A C 2.242 179.519 177.584 -0.512 0.000 1.175 258 A CA 1.832 53.221 52.037 -1.080 0.000 0.628 258 A CB -0.794 17.420 19.000 -1.310 0.000 0.814 258 A HN 0.417 nan 8.150 nan 0.000 0.444 259 I N -0.470 119.863 120.570 -0.396 0.000 2.500 259 I HA -0.075 4.093 4.170 -0.003 0.000 0.252 259 I C 1.912 177.926 176.117 -0.172 0.000 1.142 259 I CA 1.191 62.313 61.300 -0.297 0.000 1.451 259 I CB -0.584 37.180 38.000 -0.392 0.000 1.093 259 I HN 0.322 nan 8.210 nan 0.000 0.430 260 L N 1.069 122.228 121.223 -0.107 0.000 2.093 260 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 260 L C 2.897 179.848 176.870 0.134 0.000 1.085 260 L CA 1.200 56.059 54.840 0.032 0.000 0.755 260 L CB -0.829 41.295 42.059 0.108 0.000 0.904 260 L HN 0.236 nan 8.230 nan 0.000 0.435 261 A N 0.337 123.205 122.820 0.081 0.000 1.908 261 A HA -0.263 4.055 4.320 -0.003 0.000 0.218 261 A C 2.156 179.791 177.584 0.086 0.000 1.181 261 A CA 2.069 54.185 52.037 0.133 0.000 0.627 261 A CB -0.751 18.349 19.000 0.166 0.000 0.818 261 A HN 0.506 nan 8.150 nan 0.000 0.445 262 N N 0.468 119.158 118.700 -0.016 0.000 2.188 262 N HA -0.103 4.635 4.740 -0.003 0.000 0.184 262 N C 1.864 177.350 175.510 -0.040 0.000 1.018 262 N CA 1.480 54.510 53.050 -0.034 0.000 0.858 262 N CB -0.265 38.172 38.487 -0.084 0.000 0.989 262 N HN 0.361 nan 8.380 nan 0.000 0.426 263 A N 0.204 122.975 122.820 -0.082 0.000 1.873 263 A HA -0.051 4.267 4.320 -0.003 0.000 0.215 263 A C 1.597 179.058 177.584 -0.204 0.000 1.186 263 A CA 0.861 52.786 52.037 -0.187 0.000 0.616 263 A CB -0.863 17.953 19.000 -0.307 0.000 0.823 263 A HN 0.300 nan 8.150 nan 0.000 0.442 264 F N -0.232 119.698 119.950 -0.033 0.000 2.804 264 F HA 0.134 4.659 4.527 -0.004 0.000 0.303 264 F C 0.828 176.621 175.800 -0.013 0.000 1.154 264 F CA 0.409 58.395 58.000 -0.024 0.000 1.401 264 F CB -0.461 38.525 39.000 -0.025 0.000 1.106 264 F HN 0.416 nan 8.300 nan 0.000 0.568 265 D N 0.891 121.361 120.400 0.118 0.000 2.751 265 D HA -0.257 4.382 4.640 -0.003 0.000 0.233 265 D C -0.169 176.189 176.300 0.097 0.000 1.149 265 D CA 0.399 54.447 54.000 0.079 0.000 0.682 265 D CB -1.213 39.623 40.800 0.059 0.000 1.068 265 D HN 0.272 nan 8.370 nan 0.000 0.429 266 I N 1.020 121.663 120.570 0.121 0.000 2.315 266 I HA 0.291 4.459 4.170 -0.003 0.000 0.291 266 I C -1.565 174.597 176.117 0.075 0.000 1.006 266 I CA -2.035 59.328 61.300 0.106 0.000 1.265 266 I CB 1.262 39.331 38.000 0.114 0.000 1.387 266 I HN -0.036 nan 8.210 nan 0.000 0.475 267 P HA -0.072 nan 4.420 nan 0.000 0.264 267 P C -0.995 176.156 177.300 -0.248 0.000 1.183 267 P CA 0.273 63.283 63.100 -0.151 0.000 0.763 267 P CB 0.497 32.110 31.700 -0.146 0.000 0.807 268 F N 4.016 123.656 119.950 -0.516 0.000 2.449 268 F HA 0.517 5.042 4.527 -0.003 0.000 0.342 268 F C -1.093 174.397 175.800 -0.517 0.000 1.127 268 F CA -0.856 56.931 58.000 -0.355 0.000 0.975 268 F CB 0.708 39.627 39.000 -0.135 0.000 1.146 268 F HN 0.089 nan 8.300 nan 0.000 0.444 269 F N 4.951 124.678 119.950 -0.372 0.000 2.508 269 F HA 0.655 5.181 4.527 -0.002 0.000 0.325 269 F C -0.671 174.924 175.800 -0.341 0.000 1.090 269 F CA -1.281 56.590 58.000 -0.215 0.000 0.945 269 F CB 1.844 40.809 39.000 -0.058 0.000 1.156 269 F HN 0.044 nan 8.300 nan 0.000 0.463 270 V N 2.650 122.587 119.914 0.039 0.000 2.409 270 V HA 0.780 4.898 4.120 -0.003 0.000 0.291 270 V C -0.371 175.731 176.094 0.013 0.000 1.020 270 V CA -0.844 61.443 62.300 -0.022 0.000 0.848 270 V CB 1.371 33.186 31.823 -0.013 0.000 0.990 270 V HN 0.892 nan 8.190 nan 0.000 0.430 271 A N 4.249 127.061 122.820 -0.014 0.000 2.303 271 A HA 0.997 5.315 4.320 -0.003 0.000 0.320 271 A C -0.125 177.441 177.584 -0.029 0.000 1.192 271 A CA -0.049 51.979 52.037 -0.015 0.000 0.821 271 A CB 1.269 20.250 19.000 -0.032 0.000 1.188 271 A HN 1.685 nan 8.150 nan 0.000 0.492 272 A N 3.726 126.539 122.820 -0.013 0.000 2.583 272 A HA 0.768 5.087 4.320 -0.003 0.000 0.298 272 A C -3.328 174.284 177.584 0.046 0.000 1.055 272 A CA -1.021 50.997 52.037 -0.032 0.000 0.714 272 A CB 1.074 19.992 19.000 -0.138 0.000 1.277 272 A HN 0.583 nan 8.150 nan 0.000 0.406 273 P HA 0.268 nan 4.420 nan 0.000 0.274 273 P C 0.586 177.948 177.300 0.104 0.000 1.246 273 P CA -0.296 62.818 63.100 0.023 0.000 0.795 273 P CB 0.688 32.362 31.700 -0.044 0.000 1.006 274 L N 1.960 123.208 121.223 0.043 0.000 2.081 274 L HA -0.224 4.114 4.340 -0.003 0.000 0.212 274 L C 2.665 179.578 176.870 0.073 0.000 1.080 274 L CA 2.658 57.542 54.840 0.074 0.000 0.754 274 L CB -1.784 40.116 42.059 -0.264 0.000 0.893 274 L HN 0.489 nan 8.230 nan 0.000 0.433 275 S N -2.998 112.489 115.700 -0.355 0.000 2.537 275 S HA -0.145 4.324 4.470 -0.003 0.000 0.240 275 S C 1.650 175.869 174.600 -0.635 0.000 0.981 275 S CA 1.445 59.011 58.200 -1.056 0.000 0.948 275 S CB -0.645 61.391 63.200 -1.940 0.000 0.759 275 S HN 0.454 nan 8.310 nan 0.000 0.531 276 T N 1.060 115.470 114.554 -0.240 0.000 3.060 276 T HA 0.364 4.712 4.350 -0.003 0.000 0.249 276 T C -0.068 174.517 174.700 -0.192 0.000 1.079 276 T CA -0.207 61.766 62.100 -0.212 0.000 1.013 276 T CB -0.219 68.516 68.868 -0.221 0.000 0.975 276 T HN 0.371 nan 8.240 nan 0.000 0.518 277 F N 2.063 121.969 119.950 -0.073 0.000 2.389 277 F HA 0.428 4.953 4.527 -0.003 0.000 0.337 277 F C 0.595 176.310 175.800 -0.141 0.000 1.112 277 F CA -0.902 57.080 58.000 -0.030 0.000 1.192 277 F CB 0.695 39.812 39.000 0.196 0.000 1.185 277 F HN -0.127 nan 8.300 nan 0.000 0.552 278 D N 0.934 121.337 120.400 0.005 0.000 2.389 278 D HA 0.110 4.748 4.640 -0.003 0.000 0.256 278 D C 0.587 176.822 176.300 -0.107 0.000 1.239 278 D CA -0.291 53.666 54.000 -0.071 0.000 0.925 278 D CB 1.072 41.836 40.800 -0.060 0.000 1.145 278 D HN 0.596 nan 8.370 nan 0.000 0.542 279 T N 0.348 114.772 114.554 -0.217 0.000 3.148 279 T HA -0.053 4.295 4.350 -0.003 0.000 0.253 279 T C 1.377 176.007 174.700 -0.116 0.000 1.134 279 T CA 0.217 62.194 62.100 -0.205 0.000 1.051 279 T CB 0.165 68.824 68.868 -0.349 0.000 0.959 279 T HN 0.232 nan 8.240 nan 0.000 0.525 280 K N 2.056 122.404 120.400 -0.087 0.000 2.365 280 K HA 0.066 4.384 4.320 -0.003 0.000 0.197 280 K C 0.685 177.262 176.600 -0.038 0.000 1.042 280 K CA 0.426 56.681 56.287 -0.053 0.000 0.987 280 K CB -0.077 32.400 32.500 -0.038 0.000 0.779 280 K HN 0.472 nan 8.250 nan 0.000 0.484 281 V N 1.207 121.097 119.914 -0.040 0.000 2.483 281 V HA 0.314 4.432 4.120 -0.003 0.000 0.295 281 V C 0.719 176.799 176.094 -0.024 0.000 1.035 281 V CA -0.672 61.611 62.300 -0.029 0.000 0.896 281 V CB 1.740 33.544 31.823 -0.031 0.000 0.986 281 V HN 0.289 nan 8.190 nan 0.000 0.447 282 K N 3.595 123.986 120.400 -0.016 0.000 2.400 282 K HA 0.311 4.629 4.320 -0.003 0.000 0.194 282 K C 0.425 177.023 176.600 -0.003 0.000 1.033 282 K CA 0.663 56.944 56.287 -0.010 0.000 1.021 282 K CB -0.192 32.305 32.500 -0.006 0.000 0.808 282 K HN 1.068 nan 8.250 nan 0.000 0.505 283 C N -4.044 115.254 119.300 -0.003 0.000 3.259 283 C HA 0.637 5.095 4.460 -0.003 0.000 0.344 283 C C 1.671 176.657 174.990 -0.006 0.000 1.401 283 C CA -0.622 58.401 59.018 0.007 0.000 1.219 283 C CB 0.952 28.705 27.740 0.021 0.000 1.521 283 C HN 0.203 nan 8.230 nan 0.000 0.455 284 G N 0.412 109.209 108.800 -0.004 0.000 2.450 284 G HA2 0.108 4.066 3.960 -0.003 0.000 0.220 284 G HA3 0.108 4.066 3.960 -0.003 0.000 0.220 284 G C 1.569 176.451 174.900 -0.030 0.000 1.130 284 G CA 1.510 46.593 45.100 -0.027 0.000 0.760 284 G HN 1.771 nan 8.290 nan 0.000 0.557 285 A N 0.807 123.615 122.820 -0.019 0.000 2.070 285 A HA -0.019 4.300 4.320 -0.003 0.000 0.220 285 A C 1.805 179.381 177.584 -0.012 0.000 1.159 285 A CA 1.791 53.819 52.037 -0.015 0.000 0.656 285 A CB -0.167 18.828 19.000 -0.007 0.000 0.800 285 A HN 0.287 nan 8.150 nan 0.000 0.453 286 D N -0.455 119.936 120.400 -0.014 0.000 2.340 286 D HA 0.153 4.791 4.640 -0.003 0.000 0.220 286 D C 0.106 176.392 176.300 -0.023 0.000 1.039 286 D CA 0.297 54.288 54.000 -0.015 0.000 0.866 286 D CB 0.066 40.858 40.800 -0.015 0.000 0.913 286 D HN 0.454 nan 8.370 nan 0.000 0.523 287 I N 2.124 122.676 120.570 -0.031 0.000 2.304 287 I HA 0.189 4.357 4.170 -0.003 0.000 0.291 287 I C -2.227 173.867 176.117 -0.038 0.000 1.018 287 I CA -2.081 59.190 61.300 -0.048 0.000 1.260 287 I CB 1.265 39.222 38.000 -0.070 0.000 1.390 287 I HN -0.429 nan 8.210 nan 0.000 0.475 288 P HA 0.083 nan 4.420 nan 0.000 0.262 288 P C -0.736 176.556 177.300 -0.014 0.000 1.199 288 P CA 0.096 63.186 63.100 -0.017 0.000 0.763 288 P CB 0.194 31.882 31.700 -0.020 0.000 0.790 289 I N 3.049 123.641 120.570 0.037 0.000 2.307 289 I HA 0.190 4.358 4.170 -0.003 0.000 0.289 289 I C 0.982 177.173 176.117 0.123 0.000 1.021 289 I CA -0.739 60.621 61.300 0.101 0.000 1.224 289 I CB 0.429 38.493 38.000 0.106 0.000 1.376 289 I HN 0.432 nan 8.210 nan 0.000 0.470 290 E N 6.598 126.912 120.200 0.190 0.000 2.392 290 E HA 0.086 4.435 4.350 -0.003 0.000 0.264 290 E C -0.691 175.957 176.600 0.081 0.000 1.024 290 E CA -0.069 56.419 56.400 0.146 0.000 0.903 290 E CB 0.865 30.693 29.700 0.212 0.000 0.963 290 E HN 0.518 nan 8.360 nan 0.000 0.432 291 E N 4.007 124.230 120.200 0.038 0.000 2.165 291 E HA 0.289 4.637 4.350 -0.003 0.000 0.266 291 E C -0.710 175.881 176.600 -0.014 0.000 0.889 291 E CA -0.616 55.775 56.400 -0.015 0.000 0.756 291 E CB 1.691 31.408 29.700 0.028 0.000 1.131 291 E HN 0.398 nan 8.360 nan 0.000 0.411 292 R N 1.575 122.043 120.500 -0.053 0.000 2.573 292 R HA 0.150 4.488 4.340 -0.003 0.000 0.272 292 R C -0.020 176.261 176.300 -0.031 0.000 1.009 292 R CA -0.827 55.248 56.100 -0.041 0.000 1.059 292 R CB 0.869 31.129 30.300 -0.067 0.000 1.112 292 R HN 0.548 nan 8.270 nan 0.000 0.517 293 D N 3.641 124.030 120.400 -0.018 0.000 2.772 293 D HA -0.074 4.564 4.640 -0.003 0.000 0.227 293 D C -1.197 175.095 176.300 -0.014 0.000 1.114 293 D CA -0.570 53.425 54.000 -0.008 0.000 0.832 293 D CB 0.897 41.693 40.800 -0.007 0.000 1.154 293 D HN 0.276 nan 8.370 nan 0.000 0.514 294 P HA -0.150 nan 4.420 nan 0.000 0.226 294 P C 0.869 178.166 177.300 -0.005 0.000 1.146 294 P CA 0.742 63.842 63.100 -0.000 0.000 0.773 294 P CB 0.398 32.110 31.700 0.020 0.000 0.772 295 E N 0.854 121.050 120.200 -0.007 0.000 2.204 295 E HA -0.156 4.192 4.350 -0.003 0.000 0.194 295 E C 1.898 178.488 176.600 -0.017 0.000 0.989 295 E CA 0.944 57.338 56.400 -0.009 0.000 0.824 295 E CB -0.595 29.101 29.700 -0.007 0.000 0.756 295 E HN 0.395 nan 8.360 nan 0.000 0.477 296 E N -0.720 119.464 120.200 -0.027 0.000 2.209 296 E HA -0.146 4.202 4.350 -0.003 0.000 0.196 296 E C 1.643 178.222 176.600 -0.034 0.000 0.993 296 E CA 1.166 57.545 56.400 -0.036 0.000 0.819 296 E CB 0.159 29.827 29.700 -0.052 0.000 0.745 296 E HN 0.159 nan 8.360 nan 0.000 0.477 297 V N 0.420 120.317 119.914 -0.029 0.000 3.125 297 V HA -0.024 4.094 4.120 -0.003 0.000 0.249 297 V C 1.935 178.022 176.094 -0.012 0.000 1.113 297 V CA 0.814 63.101 62.300 -0.023 0.000 1.106 297 V CB -0.136 31.674 31.823 -0.021 0.000 0.768 297 V HN 0.119 nan 8.190 nan 0.000 0.468 298 R N 0.548 121.043 120.500 -0.008 0.000 2.200 298 R HA 0.120 4.458 4.340 -0.003 0.000 0.208 298 R C 0.800 177.097 176.300 -0.006 0.000 1.033 298 R CA 0.521 56.619 56.100 -0.003 0.000 1.000 298 R CB 0.172 30.473 30.300 0.001 0.000 0.906 298 R HN 0.721 nan 8.270 nan 0.000 0.462 299 Q N -0.377 119.417 119.800 -0.010 0.000 2.814 299 Q HA 0.531 4.869 4.340 -0.003 0.000 0.322 299 Q C -1.274 174.717 176.000 -0.015 0.000 0.888 299 Q CA -0.914 54.882 55.803 -0.010 0.000 0.768 299 Q CB 1.836 30.569 28.738 -0.008 0.000 1.443 299 Q HN 0.014 nan 8.270 nan 0.000 0.497 300 I N 0.478 121.039 120.570 -0.015 0.000 2.685 300 I HA 0.188 4.357 4.170 -0.003 0.000 0.289 300 I C -1.065 175.041 176.117 -0.018 0.000 1.292 300 I CA -0.278 61.011 61.300 -0.019 0.000 1.050 300 I CB 2.067 40.054 38.000 -0.021 0.000 1.301 300 I HN 0.937 nan 8.210 nan 0.000 0.425 301 S N 4.288 119.975 115.700 -0.021 0.000 3.473 301 S HA -0.205 4.263 4.470 -0.003 0.000 0.339 301 S C 1.099 175.690 174.600 -0.015 0.000 1.148 301 S CA 1.404 59.591 58.200 -0.020 0.000 0.969 301 S CB -1.915 61.271 63.200 -0.023 0.000 0.936 301 S HN 2.088 nan 8.310 nan 0.000 0.530 302 G N -1.636 107.157 108.800 -0.013 0.000 2.217 302 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.246 302 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.246 302 G C 0.042 174.937 174.900 -0.008 0.000 0.990 302 G CA -0.148 44.947 45.100 -0.009 0.000 0.627 302 G HN 1.366 nan 8.290 nan 0.000 0.522 303 V N 4.064 123.973 119.914 -0.009 0.000 2.320 303 V HA 0.391 4.510 4.120 -0.003 0.000 0.265 303 V C 1.239 177.328 176.094 -0.007 0.000 1.048 303 V CA -0.402 61.893 62.300 -0.008 0.000 0.865 303 V CB 0.532 32.350 31.823 -0.008 0.000 1.043 303 V HN 0.607 nan 8.190 nan 0.000 0.474 304 R N 2.664 123.161 120.500 -0.005 0.000 2.694 304 R HA 0.298 4.636 4.340 -0.003 0.000 0.268 304 R C 0.488 176.785 176.300 -0.004 0.000 1.061 304 R CA 0.359 56.456 56.100 -0.004 0.000 1.133 304 R CB 0.079 30.377 30.300 -0.002 0.000 1.020 304 R HN 0.646 nan 8.270 nan 0.000 0.475 305 T N -2.882 111.670 114.554 -0.004 0.000 3.209 305 T HA 0.491 4.839 4.350 -0.003 0.000 0.295 305 T C -0.003 174.696 174.700 -0.001 0.000 0.977 305 T CA 0.021 62.119 62.100 -0.003 0.000 0.922 305 T CB 0.594 69.459 68.868 -0.005 0.000 1.152 305 T HN 0.809 nan 8.240 nan 0.000 0.527 306 A N 1.211 124.031 122.820 -0.000 0.000 2.581 306 A HA 0.807 5.125 4.320 -0.003 0.000 0.290 306 A C -3.219 174.367 177.584 0.003 0.000 1.119 306 A CA -1.581 50.457 52.037 0.002 0.000 0.670 306 A CB 0.220 19.222 19.000 0.004 0.000 1.280 306 A HN 0.100 nan 8.150 nan 0.000 0.425 307 P HA 0.132 nan 4.420 nan 0.000 0.267 307 P C 1.006 178.309 177.300 0.005 0.000 1.205 307 P CA 0.611 63.714 63.100 0.004 0.000 0.765 307 P CB 0.956 32.659 31.700 0.005 0.000 0.828 308 S N 2.024 117.727 115.700 0.005 0.000 2.462 308 S HA -0.187 4.281 4.470 -0.003 0.000 0.243 308 S C 1.115 175.719 174.600 0.007 0.000 1.003 308 S CA 1.304 59.507 58.200 0.005 0.000 0.970 308 S CB -0.776 62.426 63.200 0.004 0.000 0.762 308 S HN 0.609 nan 8.310 nan 0.000 0.510 309 N N 0.531 119.236 118.700 0.008 0.000 2.238 309 N HA 0.118 4.856 4.740 -0.003 0.000 0.235 309 N C -0.139 175.378 175.510 0.012 0.000 1.209 309 N CA -0.310 52.746 53.050 0.010 0.000 0.879 309 N CB 0.024 38.517 38.487 0.009 0.000 1.136 309 N HN 0.297 nan 8.380 nan 0.000 0.517 310 V N 2.218 122.139 119.914 0.013 0.000 2.655 310 V HA 0.243 4.361 4.120 -0.003 0.000 0.300 310 V C -2.150 173.957 176.094 0.022 0.000 1.044 310 V CA -1.102 61.208 62.300 0.015 0.000 1.095 310 V CB 0.350 32.182 31.823 0.015 0.000 0.952 310 V HN 0.097 nan 8.190 nan 0.000 0.485 311 P HA 0.239 nan 4.420 nan 0.000 0.266 311 P C -1.095 176.235 177.300 0.050 0.000 1.195 311 P CA 0.200 63.320 63.100 0.034 0.000 0.768 311 P CB 0.686 32.402 31.700 0.027 0.000 0.838 312 V N 3.255 123.210 119.914 0.070 0.000 2.962 312 V HA 0.512 4.630 4.120 -0.003 0.000 0.313 312 V C -0.996 175.208 176.094 0.183 0.000 1.099 312 V CA -0.508 61.850 62.300 0.097 0.000 0.971 312 V CB 2.166 34.023 31.823 0.056 0.000 1.028 312 V HN 0.336 nan 8.190 nan 0.000 0.430 313 F N 3.374 123.324 119.950 0.000 0.000 2.496 313 F HA 0.611 5.136 4.527 -0.004 0.000 0.341 313 F C -0.293 175.506 175.800 -0.002 0.000 1.134 313 F CA -1.207 56.794 58.000 0.002 0.000 0.968 313 F CB 1.275 40.278 39.000 0.006 0.000 1.205 313 F HN 0.499 nan 8.300 nan 0.000 0.436 314 N N 7.379 125.921 118.700 -0.262 0.000 3.012 314 N HA 0.440 5.178 4.740 -0.003 0.000 0.270 314 N C -3.055 172.216 175.510 -0.397 0.000 1.469 314 N CA -2.166 50.699 53.050 -0.308 0.000 0.928 314 N CB 0.787 39.193 38.487 -0.136 0.000 1.219 314 N HN 0.149 nan 8.380 nan 0.000 0.492 315 P HA 0.231 nan 4.420 nan 0.000 0.286 315 P C -0.203 176.903 177.300 -0.324 0.000 1.269 315 P CA -0.296 62.545 63.100 -0.433 0.000 0.787 315 P CB 1.544 32.925 31.700 -0.531 0.000 0.920 316 A N 2.615 125.249 122.820 -0.309 0.000 2.275 316 A HA 0.328 4.646 4.320 -0.003 0.000 0.212 316 A C -0.054 176.914 177.584 -1.026 0.000 1.201 316 A CA 0.747 52.413 52.037 -0.620 0.000 0.843 316 A CB -0.577 18.008 19.000 -0.692 0.000 0.873 316 A HN 0.480 nan 8.150 nan 0.000 0.492 317 F N -1.149 118.762 119.950 -0.065 0.000 2.662 317 F HA 0.523 5.049 4.527 -0.003 0.000 0.312 317 F C -0.771 175.008 175.800 -0.035 0.000 1.113 317 F CA -1.195 56.784 58.000 -0.035 0.000 0.951 317 F CB 1.572 40.553 39.000 -0.031 0.000 1.344 317 F HN 0.188 nan 8.300 nan 0.000 0.462 318 D N -0.486 120.027 120.400 0.189 0.000 2.652 318 D HA 0.607 5.245 4.640 -0.003 0.000 0.285 318 D C -1.639 174.674 176.300 0.020 0.000 1.173 318 D CA -0.485 53.560 54.000 0.076 0.000 0.981 318 D CB 1.401 42.261 40.800 0.099 0.000 1.440 318 D HN 0.212 nan 8.370 nan 0.000 0.485 319 I N 0.203 120.681 120.570 -0.153 0.000 2.433 319 I HA 0.358 4.527 4.170 -0.003 0.000 0.292 319 I C -0.316 175.635 176.117 -0.276 0.000 1.001 319 I CA -0.475 60.720 61.300 -0.175 0.000 1.119 319 I CB 1.501 39.388 38.000 -0.189 0.000 1.289 319 I HN 0.426 nan 8.210 nan 0.000 0.438 320 T N 7.661 122.193 114.554 -0.038 0.000 2.756 320 T HA 0.357 4.705 4.350 -0.003 0.000 0.290 320 T C -2.470 172.256 174.700 0.042 0.000 0.985 320 T CA -1.286 60.864 62.100 0.084 0.000 0.955 320 T CB 1.308 70.260 68.868 0.141 0.000 0.930 320 T HN 0.257 nan 8.240 nan 0.000 0.451 321 P HA 0.097 nan 4.420 nan 0.000 0.268 321 P C 0.654 177.966 177.300 0.019 0.000 1.204 321 P CA -0.234 62.881 63.100 0.024 0.000 0.768 321 P CB 0.305 32.002 31.700 -0.005 0.000 0.842 322 H N 1.250 120.378 119.070 0.096 0.000 2.492 322 H HA -0.217 4.338 4.556 -0.002 0.000 0.296 322 H C 0.652 176.128 175.328 0.246 0.000 1.095 322 H CA 1.916 58.067 56.048 0.172 0.000 1.281 322 H CB -0.812 29.112 29.762 0.270 0.000 1.374 322 H HN 0.329 nan 8.280 nan 0.000 0.545 323 D N 1.325 121.431 120.400 -0.490 0.000 2.178 323 D HA -0.110 4.528 4.640 -0.003 0.000 0.201 323 D C 1.548 177.813 176.300 -0.059 0.000 0.980 323 D CA 1.039 54.875 54.000 -0.273 0.000 0.842 323 D CB -0.271 40.351 40.800 -0.297 0.000 0.948 323 D HN 0.513 nan 8.370 nan 0.000 0.472 324 L N 0.254 121.448 121.223 -0.048 0.000 2.627 324 L HA 0.241 4.580 4.340 -0.003 0.000 0.232 324 L C 0.292 177.172 176.870 0.016 0.000 1.150 324 L CA -0.055 54.748 54.840 -0.060 0.000 0.917 324 L CB -0.133 41.838 42.059 -0.147 0.000 1.104 324 L HN -0.087 nan 8.230 nan 0.000 0.445 325 I N -0.847 119.816 120.570 0.156 0.000 2.330 325 I HA 0.139 4.307 4.170 -0.003 0.000 0.289 325 I C 1.004 177.286 176.117 0.276 0.000 1.001 325 I CA -0.071 61.403 61.300 0.289 0.000 1.193 325 I CB 1.912 40.070 38.000 0.263 0.000 1.345 325 I HN -0.037 nan 8.210 nan 0.000 0.461 326 S N 3.970 119.748 115.700 0.130 0.000 2.387 326 S HA 0.088 4.557 4.470 -0.003 0.000 0.226 326 S C 0.802 175.545 174.600 0.239 0.000 1.026 326 S CA 0.751 58.974 58.200 0.038 0.000 0.972 326 S CB 0.127 63.119 63.200 -0.347 0.000 0.814 326 S HN 0.882 nan 8.310 nan 0.000 0.477 327 G N 0.050 109.040 108.800 0.317 0.000 2.616 327 G HA2 0.566 4.524 3.960 -0.003 0.000 0.294 327 G HA3 0.566 4.524 3.960 -0.003 0.000 0.294 327 G C -1.697 173.430 174.900 0.378 0.000 1.489 327 G CA -0.887 44.515 45.100 0.503 0.000 0.836 327 G HN 0.164 nan 8.290 nan 0.000 0.527 328 I N 1.252 121.981 120.570 0.266 0.000 2.389 328 I HA 0.420 4.588 4.170 -0.003 0.000 0.288 328 I C -0.526 175.675 176.117 0.140 0.000 0.999 328 I CA -0.760 60.630 61.300 0.150 0.000 1.129 328 I CB 1.937 39.983 38.000 0.077 0.000 1.288 328 I HN 0.229 nan 8.210 nan 0.000 0.444 329 I N 5.879 126.498 120.570 0.083 0.000 2.339 329 I HA 0.422 4.591 4.170 -0.003 0.000 0.290 329 I C 0.478 176.622 176.117 0.046 0.000 0.994 329 I CA -0.136 61.178 61.300 0.025 0.000 1.191 329 I CB 1.636 39.605 38.000 -0.051 0.000 1.343 329 I HN 0.623 nan 8.210 nan 0.000 0.458 330 T N 0.417 114.991 114.554 0.033 0.000 2.773 330 T HA 0.285 4.633 4.350 -0.003 0.000 0.278 330 T C 0.861 175.545 174.700 -0.026 0.000 1.011 330 T CA -0.735 61.383 62.100 0.031 0.000 1.014 330 T CB 1.457 70.342 68.868 0.029 0.000 1.293 330 T HN 0.626 nan 8.240 nan 0.000 0.554 331 E N 0.213 120.387 120.200 -0.042 0.000 2.401 331 E HA -0.133 4.215 4.350 -0.003 0.000 0.199 331 E C 1.016 177.574 176.600 -0.071 0.000 1.023 331 E CA 0.904 57.271 56.400 -0.055 0.000 0.859 331 E CB -0.232 29.435 29.700 -0.055 0.000 0.780 331 E HN 0.434 nan 8.360 nan 0.000 0.523 332 K N 0.407 120.755 120.400 -0.086 0.000 2.379 332 K HA 0.212 4.530 4.320 -0.003 0.000 0.194 332 K C 0.688 177.247 176.600 -0.068 0.000 1.031 332 K CA 0.706 56.938 56.287 -0.092 0.000 1.037 332 K CB 0.903 33.323 32.500 -0.134 0.000 0.824 332 K HN 0.351 nan 8.250 nan 0.000 0.516 333 G N -0.128 108.638 108.800 -0.056 0.000 2.297 333 G HA2 -0.098 3.861 3.960 -0.003 0.000 0.209 333 G HA3 -0.098 3.861 3.960 -0.003 0.000 0.209 333 G C -1.293 173.589 174.900 -0.030 0.000 1.267 333 G CA -0.776 44.293 45.100 -0.050 0.000 1.127 333 G HN -0.009 nan 8.290 nan 0.000 0.498 334 I N 0.787 121.344 120.570 -0.021 0.000 2.404 334 I HA 0.592 4.761 4.170 -0.003 0.000 0.293 334 I C 0.353 176.515 176.117 0.075 0.000 0.992 334 I CA -0.507 60.804 61.300 0.018 0.000 1.149 334 I CB 1.828 39.814 38.000 -0.023 0.000 1.315 334 I HN 0.414 nan 8.210 nan 0.000 0.446 335 M N 4.513 124.209 119.600 0.161 0.000 2.294 335 M HA 0.309 4.787 4.480 -0.003 0.000 0.335 335 M C 0.401 176.911 176.300 0.350 0.000 1.079 335 M CA -0.394 55.050 55.300 0.240 0.000 0.982 335 M CB 1.889 34.698 32.600 0.348 0.000 1.651 335 M HN 0.677 nan 8.290 nan 0.000 0.437 336 T N -1.588 113.090 114.554 0.206 0.000 3.085 336 T HA 0.615 4.964 4.350 -0.003 0.000 0.264 336 T C 0.473 175.116 174.700 -0.095 0.000 1.019 336 T CA -0.054 62.147 62.100 0.169 0.000 0.910 336 T CB 0.172 69.109 68.868 0.115 0.000 1.059 336 T HN 0.941 nan 8.240 nan 0.000 0.542 337 G N 1.209 109.683 108.800 -0.543 0.000 2.337 337 G HA2 0.339 4.298 3.960 -0.003 0.000 0.298 337 G HA3 0.339 4.298 3.960 -0.003 0.000 0.298 337 G C -0.759 173.730 174.900 -0.684 0.000 1.335 337 G CA -0.373 44.172 45.100 -0.926 0.000 0.875 337 G HN 0.364 nan 8.290 nan 0.000 0.579 338 N N -1.278 117.152 118.700 -0.449 0.000 2.725 338 N HA -0.226 4.512 4.740 -0.003 0.000 0.251 338 N C 0.765 176.182 175.510 -0.156 0.000 1.031 338 N CA 1.522 54.451 53.050 -0.200 0.000 0.720 338 N CB -1.112 37.306 38.487 -0.116 0.000 0.930 338 N HN 0.687 nan 8.380 nan 0.000 0.543 339 Y N 0.041 120.356 120.300 0.025 0.000 2.097 339 Y HA -0.190 4.358 4.550 -0.003 0.000 0.282 339 Y C 2.125 178.033 175.900 0.012 0.000 1.152 339 Y CA 1.896 60.017 58.100 0.034 0.000 1.136 339 Y CB -0.511 37.981 38.460 0.054 0.000 0.975 339 Y HN 0.437 nan 8.280 nan 0.000 0.498 340 E N 0.113 120.380 120.200 0.112 0.000 2.035 340 E HA -0.325 4.023 4.350 -0.003 0.000 0.204 340 E C 2.165 178.799 176.600 0.056 0.000 1.025 340 E CA 1.692 58.127 56.400 0.059 0.000 0.835 340 E CB -0.401 29.300 29.700 0.001 0.000 0.764 340 E HN 0.589 nan 8.360 nan 0.000 0.457 341 E N 0.878 121.096 120.200 0.031 0.000 2.097 341 E HA -0.307 4.041 4.350 -0.003 0.000 0.196 341 E C 2.085 178.706 176.600 0.035 0.000 1.000 341 E CA 1.607 58.020 56.400 0.023 0.000 0.804 341 E CB 0.022 29.724 29.700 0.005 0.000 0.740 341 E HN 0.175 nan 8.360 nan 0.000 0.454 342 E N 0.353 120.585 120.200 0.053 0.000 2.047 342 E HA -0.175 4.173 4.350 -0.003 0.000 0.191 342 E C 2.192 178.828 176.600 0.060 0.000 0.987 342 E CA 1.587 58.025 56.400 0.063 0.000 0.799 342 E CB -0.271 29.494 29.700 0.108 0.000 0.752 342 E HN 0.545 nan 8.360 nan 0.000 0.449 343 I N -0.920 119.709 120.570 0.099 0.000 2.928 343 I HA -0.056 4.112 4.170 -0.003 0.000 0.266 343 I C 2.005 178.207 176.117 0.141 0.000 1.234 343 I CA 1.054 62.393 61.300 0.065 0.000 1.483 343 I CB -0.010 38.055 38.000 0.110 0.000 1.097 343 I HN 0.024 nan 8.210 nan 0.000 0.455 344 E N 1.273 121.532 120.200 0.098 0.000 2.047 344 E HA -0.220 4.129 4.350 -0.003 0.000 0.191 344 E C 2.074 178.720 176.600 0.077 0.000 0.987 344 E CA 1.574 58.027 56.400 0.087 0.000 0.799 344 E CB -0.187 29.541 29.700 0.046 0.000 0.752 344 E HN 0.693 nan 8.360 nan 0.000 0.449 345 Q N 0.351 120.173 119.800 0.036 0.000 2.096 345 Q HA -0.188 4.150 4.340 -0.003 0.000 0.204 345 Q C 2.338 178.323 176.000 -0.024 0.000 0.982 345 Q CA 0.810 56.617 55.803 0.007 0.000 0.850 345 Q CB -0.524 28.209 28.738 -0.007 0.000 0.901 345 Q HN 0.209 nan 8.270 nan 0.000 0.422 346 L N 0.582 121.769 121.223 -0.060 0.000 1.997 346 L HA -0.174 4.164 4.340 -0.003 0.000 0.216 346 L C 1.928 178.618 176.870 -0.300 0.000 1.074 346 L CA 1.804 56.514 54.840 -0.218 0.000 0.763 346 L CB -1.026 40.824 42.059 -0.348 0.000 0.890 346 L HN 0.101 nan 8.230 nan 0.000 0.434 347 F N 0.091 119.965 119.950 -0.126 0.000 2.802 347 F HA -0.003 4.522 4.527 -0.003 0.000 0.300 347 F C 1.316 177.085 175.800 -0.052 0.000 1.168 347 F CA 0.305 58.250 58.000 -0.092 0.000 1.433 347 F CB -0.403 38.546 39.000 -0.085 0.000 1.115 347 F HN 0.203 nan 8.300 nan 0.000 0.582 348 K N 0.125 120.560 120.400 0.057 0.000 2.265 348 K HA 0.575 4.893 4.320 -0.003 0.000 0.242 348 K C 0.091 176.690 176.600 -0.001 0.000 1.137 348 K CA -0.252 56.058 56.287 0.039 0.000 1.082 348 K CB 0.289 32.807 32.500 0.031 0.000 1.731 348 K HN 0.094 nan 8.250 nan 0.000 0.392 349 G N 0.000 108.797 108.800 -0.005 0.000 5.446 349 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 349 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 349 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 349 G HN 0.000 nan 8.290 nan 0.000 0.925