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 2gou_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTQSLFQPIT LGALTLKNRI VMPPMTRSRA SQPGDVANHM MAIYYAQRAS DATA SEQUENCE AGLIVSEGTQ ISPTAKGYAW TPGIYTPEQI AGWRIVTEAV HAKGCAIFAQ DATA SEQUENCE LWHVGRVTHP DNIDGQQPIS SSTLKAENVK VFVDNGSDEP GFVDVAVPRA DATA SEQUENCE MTKADIAQVI ADYRQAALNA MEAGFDGIEL HAANGYLINQ FIDSEANNRS DATA SEQUENCE DEYGGSLENR LRFLDEVVAA LVDAIGAERV GVRLAPLTTL NGTVDADPIL DATA SEQUENCE TYTAAAALLN KHRIVYLHIA EVDWDDAPDT PVSFKRALRE AYQGVLIYAG DATA SEQUENCE RYNAEKAEQA INDGLADMIG FGRPFIANPD LPERLRHGYP LAEHVPATLF DATA SEQUENCE GGGEKGLTDY PTYQA 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 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 T N -2.207 112.381 114.554 0.057 0.000 5.377 2 T HA -0.250 3.727 4.350 -0.622 0.000 0.273 2 T C 0.507 175.311 174.700 0.173 0.000 2.061 2 T CA 1.647 63.822 62.100 0.126 0.000 3.492 2 T CB -1.749 67.283 68.868 0.274 0.000 1.062 2 T HN 0.645 nan 8.240 nan 0.000 1.051 3 Q N 1.016 120.867 119.800 0.086 0.000 2.061 3 Q HA -0.085 3.882 4.340 -0.622 0.000 0.204 3 Q C 2.333 178.374 176.000 0.068 0.000 0.984 3 Q CA 2.159 58.008 55.803 0.077 0.000 0.846 3 Q CB -0.380 28.374 28.738 0.027 0.000 0.902 3 Q HN 0.789 nan 8.270 nan 0.000 0.421 4 S N 0.581 116.295 115.700 0.022 0.000 2.402 4 S HA -0.120 3.977 4.470 -0.622 0.000 0.229 4 S C 1.701 176.268 174.600 -0.056 0.000 1.021 4 S CA 0.773 58.966 58.200 -0.011 0.000 0.974 4 S CB -0.246 62.938 63.200 -0.025 0.000 0.800 4 S HN 0.349 nan 8.310 nan 0.000 0.484 5 L N 0.465 121.633 121.223 -0.092 0.000 2.187 5 L HA 0.068 4.034 4.340 -0.622 0.000 0.213 5 L C 0.806 177.375 176.870 -0.502 0.000 1.100 5 L CA 1.652 56.326 54.840 -0.277 0.000 0.765 5 L CB -0.453 41.416 42.059 -0.315 0.000 0.904 5 L HN 0.223 nan 8.230 nan 0.000 0.437 6 F N -0.781 119.146 119.950 -0.038 0.000 2.668 6 F HA 0.278 4.432 4.527 -0.620 0.000 0.297 6 F C 0.824 176.605 175.800 -0.032 0.000 1.124 6 F CA -0.517 57.459 58.000 -0.040 0.000 1.353 6 F CB -0.149 38.816 39.000 -0.058 0.000 0.992 6 F HN 0.003 nan 8.300 nan 0.000 0.524 7 Q N 2.270 122.087 119.800 0.029 0.000 2.235 7 Q HA 0.302 4.269 4.340 -0.622 0.000 0.250 7 Q C -2.242 173.754 176.000 -0.007 0.000 0.909 7 Q CA -1.952 53.863 55.803 0.019 0.000 0.910 7 Q CB 1.481 30.217 28.738 -0.003 0.000 1.223 7 Q HN 0.027 nan 8.270 nan 0.000 0.432 8 P HA 0.330 nan 4.420 nan 0.000 0.275 8 P C -0.513 176.774 177.300 -0.021 0.000 1.266 8 P CA -0.302 62.795 63.100 -0.004 0.000 0.793 8 P CB 1.222 32.928 31.700 0.010 0.000 1.074 9 I N -1.761 118.794 120.570 -0.025 0.000 2.842 9 I HA 0.218 4.015 4.170 -0.622 0.000 0.297 9 I C -1.051 175.055 176.117 -0.019 0.000 1.380 9 I CA -0.474 60.808 61.300 -0.030 0.000 1.018 9 I CB 2.301 40.269 38.000 -0.054 0.000 1.311 9 I HN 0.143 nan 8.210 nan 0.000 0.439 10 T N 6.979 121.527 114.554 -0.010 0.000 2.817 10 T HA 0.464 4.441 4.350 -0.622 0.000 0.293 10 T C -0.619 174.088 174.700 0.011 0.000 0.964 10 T CA -0.112 61.990 62.100 0.004 0.000 1.085 10 T CB 0.961 69.834 68.868 0.007 0.000 0.921 10 T HN 0.348 nan 8.240 nan 0.000 0.502 11 L N 4.075 125.316 121.223 0.030 0.000 2.417 11 L HA 0.582 4.548 4.340 -0.622 0.000 0.259 11 L C 0.721 177.652 176.870 0.101 0.000 1.023 11 L CA 0.673 55.547 54.840 0.058 0.000 0.901 11 L CB -0.207 41.870 42.059 0.030 0.000 1.227 11 L HN 0.912 nan 8.230 nan 0.000 0.454 12 G N 3.519 112.373 108.800 0.090 0.000 2.565 12 G HA2 -0.329 3.257 3.960 -0.622 0.000 0.295 12 G HA3 -0.329 3.257 3.960 -0.622 0.000 0.295 12 G C 0.708 175.646 174.900 0.063 0.000 1.165 12 G CA 0.381 45.534 45.100 0.088 0.000 0.977 12 G HN 1.346 nan 8.290 nan 0.000 0.546 13 A N -0.019 122.841 122.820 0.067 0.000 2.275 13 A HA 0.683 4.629 4.320 -0.622 0.000 0.212 13 A C 1.028 178.640 177.584 0.047 0.000 1.201 13 A CA 0.744 52.808 52.037 0.045 0.000 0.843 13 A CB -0.195 18.825 19.000 0.033 0.000 0.873 13 A HN 0.711 nan 8.150 nan 0.000 0.492 14 L N 0.096 121.359 121.223 0.067 0.000 2.344 14 L HA 0.488 4.455 4.340 -0.622 0.000 0.272 14 L C 0.192 177.087 176.870 0.042 0.000 1.035 14 L CA -0.545 54.333 54.840 0.063 0.000 0.807 14 L CB 1.865 43.986 42.059 0.103 0.000 1.237 14 L HN 0.191 nan 8.230 nan 0.000 0.442 15 T N -0.021 114.552 114.554 0.032 0.000 2.912 15 T HA 0.554 4.530 4.350 -0.622 0.000 0.326 15 T C -0.398 174.313 174.700 0.019 0.000 1.080 15 T CA -0.692 61.420 62.100 0.020 0.000 1.000 15 T CB 0.131 69.009 68.868 0.016 0.000 1.008 15 T HN 0.302 nan 8.240 nan 0.000 0.473 16 L N 2.294 123.521 121.223 0.007 0.000 2.417 16 L HA 0.492 4.459 4.340 -0.622 0.000 0.268 16 L C 2.096 178.969 176.870 0.005 0.000 1.158 16 L CA -0.649 54.192 54.840 0.000 0.000 0.819 16 L CB 0.145 42.184 42.059 -0.033 0.000 1.112 16 L HN 0.821 nan 8.230 nan 0.000 0.458 17 K N 2.588 123.000 120.400 0.019 0.000 2.148 17 K HA -0.090 3.857 4.320 -0.622 0.000 0.204 17 K C 0.557 177.179 176.600 0.036 0.000 1.050 17 K CA 1.866 58.176 56.287 0.038 0.000 0.942 17 K CB -0.825 31.711 32.500 0.060 0.000 0.724 17 K HN 0.960 nan 8.250 nan 0.000 0.446 18 N N -3.216 115.481 118.700 -0.006 0.000 3.277 18 N HA 0.295 4.662 4.740 -0.622 0.000 0.278 18 N C -0.386 175.050 175.510 -0.122 0.000 1.544 18 N CA -0.877 52.133 53.050 -0.066 0.000 0.869 18 N CB 0.659 39.086 38.487 -0.100 0.000 1.584 18 N HN -0.150 nan 8.380 nan 0.000 0.564 19 R N -0.278 120.104 120.500 -0.196 0.000 2.356 19 R HA 0.411 4.377 4.340 -0.622 0.000 0.234 19 R C -0.215 175.983 176.300 -0.169 0.000 0.929 19 R CA -0.177 55.814 56.100 -0.181 0.000 1.084 19 R CB -0.993 29.198 30.300 -0.182 0.000 1.105 19 R HN 0.617 nan 8.270 nan 0.000 0.515 20 I N 1.126 121.613 120.570 -0.139 0.000 2.365 20 I HA 0.154 3.951 4.170 -0.622 0.000 0.291 20 I C -0.043 176.097 176.117 0.039 0.000 1.004 20 I CA -0.656 60.646 61.300 0.003 0.000 1.311 20 I CB 1.668 39.664 38.000 -0.007 0.000 1.401 20 I HN -0.344 nan 8.210 nan 0.000 0.491 21 V N 7.014 126.965 119.914 0.061 0.000 2.555 21 V HA 0.350 4.097 4.120 -0.622 0.000 0.302 21 V C -0.027 176.150 176.094 0.138 0.000 1.038 21 V CA -0.729 61.554 62.300 -0.028 0.000 0.887 21 V CB 1.884 33.548 31.823 -0.265 0.000 0.991 21 V HN 0.705 nan 8.190 nan 0.000 0.434 22 M N 8.477 128.070 119.600 -0.012 0.000 2.094 22 M HA 0.415 4.521 4.480 -0.622 0.000 0.348 22 M C -2.459 173.816 176.300 -0.042 0.000 1.267 22 M CA -1.697 53.529 55.300 -0.124 0.000 1.125 22 M CB 1.434 33.653 32.600 -0.635 0.000 1.527 22 M HN 0.407 nan 8.290 nan 0.000 0.447 23 P HA 0.253 nan 4.420 nan 0.000 0.274 23 P C -2.844 174.478 177.300 0.037 0.000 1.246 23 P CA -1.181 61.962 63.100 0.071 0.000 0.795 23 P CB -0.435 31.323 31.700 0.096 0.000 1.006 24 P HA 0.130 nan 4.420 nan 0.000 0.267 24 P C -0.547 176.742 177.300 -0.017 0.000 1.209 24 P CA 0.849 63.930 63.100 -0.032 0.000 0.763 24 P CB 0.135 31.728 31.700 -0.179 0.000 0.816 25 M N 2.191 121.846 119.600 0.091 0.000 2.122 25 M HA 0.157 4.264 4.480 -0.622 0.000 0.269 25 M C -0.077 176.347 176.300 0.207 0.000 0.954 25 M CA -0.306 55.063 55.300 0.114 0.000 0.998 25 M CB 1.972 34.632 32.600 0.100 0.000 1.755 25 M HN 0.108 nan 8.290 nan 0.000 0.459 26 T N 3.462 118.156 114.554 0.234 0.000 2.871 26 T HA 0.110 4.087 4.350 -0.622 0.000 0.296 26 T C 1.077 176.051 174.700 0.455 0.000 0.998 26 T CA 0.244 62.565 62.100 0.368 0.000 1.162 26 T CB 0.409 69.520 68.868 0.406 0.000 0.947 26 T HN 0.508 nan 8.240 nan 0.000 0.536 27 R N 1.224 121.942 120.500 0.364 0.000 2.487 27 R HA 0.219 4.186 4.340 -0.622 0.000 0.272 27 R C 0.706 177.231 176.300 0.374 0.000 0.928 27 R CA -0.223 56.015 56.100 0.230 0.000 1.077 27 R CB -0.165 30.083 30.300 -0.085 0.000 1.265 27 R HN 0.693 nan 8.270 nan 0.000 0.537 28 S N 1.892 117.885 115.700 0.488 0.000 3.550 28 S HA -0.135 3.962 4.470 -0.622 0.000 0.372 28 S C 0.662 175.504 174.600 0.404 0.000 0.966 28 S CA 0.611 59.153 58.200 0.569 0.000 1.229 28 S CB -0.622 63.099 63.200 0.868 0.000 0.917 28 S HN 0.276 nan 8.310 nan 0.000 0.496 29 R N -0.594 120.036 120.500 0.218 0.000 2.472 29 R HA 0.382 4.348 4.340 -0.622 0.000 0.279 29 R C 0.778 177.105 176.300 0.045 0.000 0.953 29 R CA 0.483 56.623 56.100 0.066 0.000 1.088 29 R CB -0.077 30.208 30.300 -0.025 0.000 1.197 29 R HN 0.556 nan 8.270 nan 0.000 0.536 30 A N 1.409 124.300 122.820 0.117 0.000 2.498 30 A HA 0.238 4.185 4.320 -0.622 0.000 0.239 30 A C 0.315 177.920 177.584 0.035 0.000 1.068 30 A CA 0.092 52.159 52.037 0.051 0.000 0.766 30 A CB 0.303 19.354 19.000 0.085 0.000 1.003 30 A HN 0.196 nan 8.150 nan 0.000 0.497 31 S N 1.715 117.404 115.700 -0.018 0.000 2.562 31 S HA 0.269 4.365 4.470 -0.622 0.000 0.281 31 S C 0.015 174.625 174.600 0.017 0.000 1.333 31 S CA -0.210 57.980 58.200 -0.017 0.000 1.052 31 S CB 0.340 63.522 63.200 -0.030 0.000 0.884 31 S HN 0.667 nan 8.310 nan 0.000 0.506 32 Q N 2.341 122.151 119.800 0.017 0.000 2.342 32 Q HA 0.526 4.493 4.340 -0.622 0.000 0.267 32 Q C -2.027 173.989 176.000 0.028 0.000 1.038 32 Q CA -1.681 54.153 55.803 0.051 0.000 0.832 32 Q CB 0.874 29.660 28.738 0.080 0.000 1.323 32 Q HN 0.530 nan 8.270 nan 0.000 0.448 33 P HA 0.557 nan 4.420 nan 0.000 0.280 33 P C 0.200 177.520 177.300 0.032 0.000 1.272 33 P CA -0.161 62.969 63.100 0.050 0.000 0.819 33 P CB 1.096 32.823 31.700 0.045 0.000 1.122 34 G N -0.373 108.449 108.800 0.038 0.000 2.218 34 G HA2 -0.189 3.398 3.960 -0.622 0.000 0.216 34 G HA3 -0.189 3.398 3.960 -0.622 0.000 0.216 34 G C -0.047 174.843 174.900 -0.017 0.000 0.994 34 G CA 0.123 45.224 45.100 0.003 0.000 0.637 34 G HN 0.616 nan 8.290 nan 0.000 0.505 35 D N -0.536 119.881 120.400 0.030 0.000 2.737 35 D HA -0.133 4.134 4.640 -0.622 0.000 0.238 35 D C 0.499 176.769 176.300 -0.050 0.000 1.157 35 D CA 1.366 55.389 54.000 0.038 0.000 0.694 35 D CB -1.394 39.445 40.800 0.065 0.000 1.021 35 D HN 0.910 nan 8.370 nan 0.000 0.420 36 V N 0.053 119.920 119.914 -0.079 0.000 2.394 36 V HA 0.647 4.394 4.120 -0.622 0.000 0.282 36 V C 1.066 177.013 176.094 -0.244 0.000 1.031 36 V CA -0.824 61.377 62.300 -0.165 0.000 0.881 36 V CB 1.798 33.546 31.823 -0.126 0.000 0.982 36 V HN 0.442 nan 8.190 nan 0.000 0.451 37 A N 4.912 127.452 122.820 -0.467 0.000 2.520 37 A HA 0.501 4.448 4.320 -0.622 0.000 0.235 37 A C 0.337 177.719 177.584 -0.336 0.000 1.065 37 A CA 0.161 51.838 52.037 -0.599 0.000 0.764 37 A CB -0.173 18.063 19.000 -1.274 0.000 1.002 37 A HN 1.141 nan 8.150 nan 0.000 0.502 38 N N -1.014 117.549 118.700 -0.228 0.000 3.278 38 N HA 0.271 4.637 4.740 -0.622 0.000 0.307 38 N C 0.570 176.013 175.510 -0.111 0.000 1.551 38 N CA -0.474 52.467 53.050 -0.182 0.000 0.794 38 N CB 0.186 38.625 38.487 -0.080 0.000 1.770 38 N HN 0.464 nan 8.380 nan 0.000 0.612 39 H N 0.017 119.078 119.070 -0.014 0.000 2.289 39 H HA -0.129 4.054 4.556 -0.622 0.000 0.296 39 H C 1.704 177.051 175.328 0.031 0.000 1.091 39 H CA 2.519 58.574 56.048 0.011 0.000 1.274 39 H CB -0.214 29.549 29.762 0.002 0.000 1.364 39 H HN 0.681 nan 8.280 nan 0.000 0.490 40 M N -0.250 119.446 119.600 0.159 0.000 2.213 40 M HA -0.102 4.005 4.480 -0.622 0.000 0.263 40 M C 2.169 178.535 176.300 0.110 0.000 1.062 40 M CA 1.780 57.139 55.300 0.099 0.000 1.105 40 M CB -0.454 32.169 32.600 0.039 0.000 1.385 40 M HN 0.030 nan 8.290 nan 0.000 0.417 41 M N 1.102 120.762 119.600 0.101 0.000 2.175 41 M HA -0.017 4.089 4.480 -0.622 0.000 0.264 41 M C 2.629 179.131 176.300 0.336 0.000 1.063 41 M CA 1.669 57.081 55.300 0.187 0.000 1.119 41 M CB -0.539 32.154 32.600 0.154 0.000 1.377 41 M HN 0.572 nan 8.290 nan 0.000 0.415 42 A N 0.660 123.619 122.820 0.233 0.000 1.902 42 A HA -0.131 3.816 4.320 -0.622 0.000 0.217 42 A C 2.080 179.786 177.584 0.204 0.000 1.181 42 A CA 1.449 53.621 52.037 0.225 0.000 0.623 42 A CB -0.869 18.201 19.000 0.117 0.000 0.818 42 A HN 0.447 nan 8.150 nan 0.000 0.443 43 I N -1.892 118.782 120.570 0.174 0.000 2.179 43 I HA -0.260 3.537 4.170 -0.622 0.000 0.242 43 I C 2.475 178.685 176.117 0.156 0.000 1.088 43 I CA 1.774 63.160 61.300 0.143 0.000 1.357 43 I CB -0.480 37.594 38.000 0.124 0.000 1.051 43 I HN 0.557 nan 8.210 nan 0.000 0.409 44 Y N 1.221 121.531 120.300 0.015 0.000 2.081 44 Y HA -0.358 3.810 4.550 -0.637 0.000 0.280 44 Y C 2.373 178.214 175.900 -0.098 0.000 1.163 44 Y CA 1.727 59.782 58.100 -0.075 0.000 1.135 44 Y CB -0.781 37.562 38.460 -0.194 0.000 0.970 44 Y HN 0.090 nan 8.280 nan 0.000 0.498 45 Y N -0.251 120.003 120.300 -0.077 0.000 2.263 45 Y HA -0.044 4.120 4.550 -0.644 0.000 0.292 45 Y C 2.715 178.527 175.900 -0.147 0.000 1.130 45 Y CA 1.196 59.163 58.100 -0.222 0.000 1.179 45 Y CB -1.122 37.319 38.460 -0.032 0.000 0.998 45 Y HN 0.243 nan 8.280 nan 0.000 0.532 46 A N -0.142 122.740 122.820 0.104 0.000 1.972 46 A HA -0.241 3.706 4.320 -0.622 0.000 0.219 46 A C 2.049 179.655 177.584 0.035 0.000 1.169 46 A CA 1.599 53.672 52.037 0.060 0.000 0.635 46 A CB -0.632 18.410 19.000 0.071 0.000 0.810 46 A HN 0.537 nan 8.150 nan 0.000 0.446 47 Q N -1.011 118.801 119.800 0.021 0.000 2.291 47 Q HA -0.066 3.901 4.340 -0.622 0.000 0.205 47 Q C 1.278 177.296 176.000 0.030 0.000 0.970 47 Q CA 1.021 56.845 55.803 0.035 0.000 0.876 47 Q CB -0.008 28.760 28.738 0.051 0.000 0.935 47 Q HN 0.607 nan 8.270 nan 0.000 0.455 48 R N -0.874 119.595 120.500 -0.052 0.000 2.546 48 R HA 0.260 4.227 4.340 -0.622 0.000 0.320 48 R C 1.077 177.342 176.300 -0.057 0.000 1.021 48 R CA 0.080 56.139 56.100 -0.069 0.000 1.088 48 R CB 0.609 30.659 30.300 -0.416 0.000 1.278 48 R HN 0.023 nan 8.270 nan 0.000 0.557 49 A N 0.909 123.732 122.820 0.004 0.000 2.239 49 A HA -0.082 3.865 4.320 -0.622 0.000 0.209 49 A C 1.831 179.456 177.584 0.069 0.000 1.171 49 A CA 1.070 53.120 52.037 0.022 0.000 0.768 49 A CB -0.245 18.774 19.000 0.032 0.000 0.790 49 A HN 0.326 nan 8.150 nan 0.000 0.478 50 S N -0.557 115.216 115.700 0.122 0.000 2.562 50 S HA 0.452 4.548 4.470 -0.622 0.000 0.221 50 S C 0.998 175.708 174.600 0.183 0.000 0.975 50 S CA 0.266 58.556 58.200 0.150 0.000 0.918 50 S CB -0.537 62.762 63.200 0.165 0.000 0.772 50 S HN 0.793 nan 8.310 nan 0.000 0.531 51 A N 1.021 123.963 122.820 0.204 0.000 2.406 51 A HA 0.612 4.559 4.320 -0.622 0.000 0.243 51 A C 1.549 179.178 177.584 0.076 0.000 1.082 51 A CA -0.008 52.151 52.037 0.203 0.000 0.786 51 A CB -0.337 18.720 19.000 0.095 0.000 1.029 51 A HN 0.391 nan 8.150 nan 0.000 0.495 52 G N -0.610 108.210 108.800 0.032 0.000 2.403 52 G HA2 0.291 3.878 3.960 -0.622 0.000 0.216 52 G HA3 0.291 3.878 3.960 -0.622 0.000 0.216 52 G C 0.212 175.085 174.900 -0.044 0.000 1.154 52 G CA 1.368 46.460 45.100 -0.014 0.000 0.784 52 G HN 0.941 nan 8.290 nan 0.000 0.538 53 L N -0.204 120.970 121.223 -0.081 0.000 2.482 53 L HA 0.636 4.603 4.340 -0.622 0.000 0.263 53 L C -1.456 175.336 176.870 -0.130 0.000 0.957 53 L CA -0.864 53.899 54.840 -0.129 0.000 0.836 53 L CB 2.165 44.063 42.059 -0.267 0.000 1.324 53 L HN -0.020 nan 8.230 nan 0.000 0.406 54 I N 5.053 125.565 120.570 -0.096 0.000 2.377 54 I HA 0.516 4.313 4.170 -0.622 0.000 0.293 54 I C -0.783 175.300 176.117 -0.056 0.000 0.987 54 I CA -0.958 60.281 61.300 -0.101 0.000 1.185 54 I CB 1.967 39.910 38.000 -0.095 0.000 1.341 54 I HN 0.300 nan 8.210 nan 0.000 0.455 55 V N 5.308 125.194 119.914 -0.047 0.000 2.384 55 V HA 0.256 4.003 4.120 -0.622 0.000 0.287 55 V C 0.417 176.507 176.094 -0.008 0.000 1.020 55 V CA -0.632 61.666 62.300 -0.003 0.000 0.850 55 V CB 1.602 33.437 31.823 0.019 0.000 0.987 55 V HN 0.905 nan 8.190 nan 0.000 0.436 56 S N 4.125 119.772 115.700 -0.089 0.000 2.584 56 S HA 0.206 4.303 4.470 -0.622 0.000 0.270 56 S C 0.256 174.897 174.600 0.068 0.000 1.346 56 S CA -0.583 57.576 58.200 -0.069 0.000 1.018 56 S CB 0.431 63.424 63.200 -0.345 0.000 0.899 56 S HN 0.886 nan 8.310 nan 0.000 0.542 57 E N 1.055 121.443 120.200 0.313 0.000 2.438 57 E HA 0.231 4.207 4.350 -0.622 0.000 0.261 57 E C 0.694 177.333 176.600 0.064 0.000 1.103 57 E CA -0.334 56.196 56.400 0.217 0.000 0.959 57 E CB -0.243 29.699 29.700 0.403 0.000 0.958 57 E HN 0.822 nan 8.360 nan 0.000 0.447 58 G N 0.771 109.435 108.800 -0.226 0.000 2.321 58 G HA2 0.130 3.717 3.960 -0.622 0.000 0.237 58 G HA3 0.130 3.717 3.960 -0.622 0.000 0.237 58 G C -0.477 174.608 174.900 0.309 0.000 1.282 58 G CA 0.108 44.997 45.100 -0.352 0.000 0.886 58 G HN 0.418 nan 8.290 nan 0.000 0.528 59 T N 2.350 117.119 114.554 0.358 0.000 2.847 59 T HA 0.348 4.325 4.350 -0.622 0.000 0.291 59 T C 0.229 175.177 174.700 0.413 0.000 0.998 59 T CA -0.793 61.583 62.100 0.459 0.000 0.967 59 T CB 0.796 69.921 68.868 0.428 0.000 0.954 59 T HN 0.726 nan 8.240 nan 0.000 0.441 60 Q N 5.520 125.554 119.800 0.390 0.000 2.330 60 Q HA 0.132 4.098 4.340 -0.622 0.000 0.279 60 Q C 1.171 177.302 176.000 0.220 0.000 1.024 60 Q CA -0.164 55.768 55.803 0.214 0.000 0.900 60 Q CB 0.549 29.326 28.738 0.064 0.000 1.221 60 Q HN 0.940 nan 8.270 nan 0.000 0.396 61 I N -0.848 119.743 120.570 0.036 0.000 3.428 61 I HA 0.077 3.874 4.170 -0.622 0.000 0.286 61 I C 0.208 176.253 176.117 -0.120 0.000 1.287 61 I CA 0.140 61.439 61.300 -0.001 0.000 1.396 61 I CB 0.047 37.919 38.000 -0.212 0.000 1.062 61 I HN 0.634 nan 8.210 nan 0.000 0.471 62 S N -1.057 114.436 115.700 -0.346 0.000 2.636 62 S HA 0.457 4.554 4.470 -0.622 0.000 0.266 62 S C -2.578 171.558 174.600 -0.773 0.000 1.147 62 S CA -0.843 56.859 58.200 -0.829 0.000 0.815 62 S CB 1.344 64.263 63.200 -0.468 0.000 1.119 62 S HN -0.227 nan 8.310 nan 0.000 0.470 63 P HA -0.017 nan 4.420 nan 0.000 0.218 63 P C 1.283 178.424 177.300 -0.265 0.000 1.148 63 P CA 2.017 64.912 63.100 -0.342 0.000 0.822 63 P CB -0.240 31.318 31.700 -0.238 0.000 0.784 64 T N -4.715 109.659 114.554 -0.300 0.000 3.144 64 T HA 0.383 4.360 4.350 -0.622 0.000 0.249 64 T C 1.400 175.829 174.700 -0.452 0.000 1.089 64 T CA 0.319 62.256 62.100 -0.271 0.000 0.989 64 T CB -0.433 68.339 68.868 -0.160 0.000 0.992 64 T HN -0.045 nan 8.240 nan 0.000 0.540 65 A N 0.737 123.179 122.820 -0.631 0.000 2.267 65 A HA 0.348 4.295 4.320 -0.622 0.000 0.213 65 A C 0.999 178.173 177.584 -0.682 0.000 1.192 65 A CA -0.287 51.127 52.037 -1.037 0.000 0.851 65 A CB -0.098 18.366 19.000 -0.892 0.000 0.881 65 A HN 0.477 nan 8.150 nan 0.000 0.494 66 K N -0.020 120.093 120.400 -0.479 0.000 2.249 66 K HA 0.381 4.327 4.320 -0.622 0.000 0.280 66 K C 0.877 177.148 176.600 -0.549 0.000 1.033 66 K CA 0.399 56.417 56.287 -0.448 0.000 0.946 66 K CB 0.810 33.162 32.500 -0.246 0.000 1.005 66 K HN 0.090 nan 8.250 nan 0.000 0.469 67 G N 2.989 111.350 108.800 -0.731 0.000 2.833 67 G HA2 0.119 3.705 3.960 -0.622 0.000 0.214 67 G HA3 0.119 3.705 3.960 -0.622 0.000 0.214 67 G C -0.724 173.435 174.900 -1.236 0.000 1.075 67 G CA 0.088 44.639 45.100 -0.913 0.000 0.799 67 G HN 0.547 nan 8.290 nan 0.000 0.541 68 Y N -0.187 119.745 120.300 -0.614 0.000 2.512 68 Y HA 0.667 4.881 4.550 -0.559 0.000 0.348 68 Y C 0.385 175.910 175.900 -0.624 0.000 0.990 68 Y CA -1.468 56.106 58.100 -0.877 0.000 1.033 68 Y CB 1.714 39.507 38.460 -1.112 0.000 1.259 68 Y HN 0.112 nan 8.280 nan 0.000 0.461 69 A N 1.653 124.121 122.820 -0.586 0.000 2.498 69 A HA 0.195 4.142 4.320 -0.622 0.000 0.239 69 A C -0.221 177.195 177.584 -0.280 0.000 1.068 69 A CA -0.018 51.611 52.037 -0.680 0.000 0.766 69 A CB -0.350 17.809 19.000 -1.401 0.000 1.003 69 A HN 0.943 nan 8.150 nan 0.000 0.497 70 W N 0.080 121.473 121.300 0.154 0.000 3.834 70 W HA -0.227 4.056 4.660 -0.629 0.000 0.320 70 W C 0.596 177.221 176.519 0.178 0.000 1.201 70 W CA 0.753 58.189 57.345 0.152 0.000 0.701 70 W CB -2.968 26.590 29.460 0.163 0.000 2.264 70 W HN 1.074 nan 8.180 nan 0.000 1.413 71 T N -0.297 114.445 114.554 0.313 0.000 2.909 71 T HA 0.563 4.540 4.350 -0.622 0.000 0.289 71 T C -1.448 173.413 174.700 0.269 0.000 1.005 71 T CA -1.615 60.690 62.100 0.341 0.000 1.084 71 T CB 2.751 71.857 68.868 0.396 0.000 0.975 71 T HN -0.107 nan 8.240 nan 0.000 0.509 72 P HA 0.311 nan 4.420 nan 0.000 0.276 72 P C 0.295 177.759 177.300 0.275 0.000 1.230 72 P CA -0.089 63.106 63.100 0.159 0.000 0.776 72 P CB 0.851 32.542 31.700 -0.016 0.000 0.888 73 G N 1.762 110.646 108.800 0.139 0.000 2.511 73 G HA2 0.498 4.085 3.960 -0.622 0.000 0.316 73 G HA3 0.498 4.085 3.960 -0.622 0.000 0.316 73 G C -0.363 174.666 174.900 0.215 0.000 1.210 73 G CA -0.762 44.426 45.100 0.147 0.000 0.969 73 G HN 0.582 nan 8.290 nan 0.000 0.492 74 I N 0.165 120.868 120.570 0.221 0.000 3.336 74 I HA 0.280 4.076 4.170 -0.622 0.000 0.323 74 I C 0.296 176.526 176.117 0.187 0.000 1.520 74 I CA -0.604 60.853 61.300 0.261 0.000 0.959 74 I CB 0.106 38.256 38.000 0.249 0.000 1.463 74 I HN 0.649 nan 8.210 nan 0.000 0.571 75 Y N -0.898 119.468 120.300 0.110 0.000 2.430 75 Y HA 0.449 4.621 4.550 -0.630 0.000 0.254 75 Y C 0.849 176.784 175.900 0.057 0.000 1.088 75 Y CA -0.019 58.118 58.100 0.062 0.000 1.267 75 Y CB -0.561 37.915 38.460 0.026 0.000 1.204 75 Y HN 0.122 nan 8.280 nan 0.000 0.515 76 T N -2.164 112.259 114.554 -0.218 0.000 2.943 76 T HA 0.404 4.381 4.350 -0.622 0.000 0.284 76 T C -2.117 172.565 174.700 -0.029 0.000 1.015 76 T CA -2.333 59.718 62.100 -0.081 0.000 1.042 76 T CB 2.089 70.862 68.868 -0.158 0.000 1.055 76 T HN -0.231 nan 8.240 nan 0.000 0.500 77 P HA -0.056 nan 4.420 nan 0.000 0.215 77 P C 1.140 178.441 177.300 0.002 0.000 1.153 77 P CA 1.020 64.130 63.100 0.016 0.000 0.853 77 P CB 0.079 31.790 31.700 0.019 0.000 0.788 78 E N -0.502 119.684 120.200 -0.023 0.000 2.110 78 E HA -0.181 3.796 4.350 -0.622 0.000 0.193 78 E C 2.141 178.708 176.600 -0.055 0.000 0.988 78 E CA 1.137 57.515 56.400 -0.037 0.000 0.804 78 E CB -0.805 28.867 29.700 -0.047 0.000 0.745 78 E HN 0.380 nan 8.360 nan 0.000 0.458 79 Q N -0.051 119.703 119.800 -0.076 0.000 2.124 79 Q HA -0.089 3.878 4.340 -0.622 0.000 0.202 79 Q C 2.193 178.235 176.000 0.069 0.000 0.977 79 Q CA 1.048 56.805 55.803 -0.077 0.000 0.850 79 Q CB -0.121 28.536 28.738 -0.134 0.000 0.901 79 Q HN 0.336 nan 8.270 nan 0.000 0.429 80 I N 0.418 121.056 120.570 0.114 0.000 2.226 80 I HA -0.273 3.524 4.170 -0.622 0.000 0.245 80 I C 2.372 178.581 176.117 0.153 0.000 1.100 80 I CA 0.962 62.381 61.300 0.199 0.000 1.374 80 I CB -0.365 37.714 38.000 0.131 0.000 1.057 80 I HN 0.168 nan 8.210 nan 0.000 0.413 81 A N 0.847 123.704 122.820 0.062 0.000 1.930 81 A HA -0.099 3.847 4.320 -0.622 0.000 0.217 81 A C 2.425 180.005 177.584 -0.007 0.000 1.175 81 A CA 1.788 53.840 52.037 0.024 0.000 0.627 81 A CB -1.344 17.654 19.000 -0.003 0.000 0.815 81 A HN 0.461 nan 8.150 nan 0.000 0.443 82 G N -1.595 107.172 108.800 -0.053 0.000 2.418 82 G HA2 -0.256 3.331 3.960 -0.622 0.000 0.217 82 G HA3 -0.256 3.331 3.960 -0.622 0.000 0.217 82 G C 1.436 176.278 174.900 -0.097 0.000 1.158 82 G CA 0.841 45.852 45.100 -0.149 0.000 0.771 82 G HN 0.680 nan 8.290 nan 0.000 0.545 83 W N 0.293 121.591 121.300 -0.003 0.000 2.374 83 W HA 0.020 4.291 4.660 -0.648 0.000 0.288 83 W C 2.819 179.231 176.519 -0.178 0.000 1.218 83 W CA 0.532 57.862 57.345 -0.025 0.000 1.245 83 W CB 0.140 29.693 29.460 0.154 0.000 1.126 83 W HN 0.097 nan 8.180 nan 0.000 0.545 84 R N 1.028 121.591 120.500 0.105 0.000 2.096 84 R HA -0.146 3.820 4.340 -0.622 0.000 0.235 84 R C 1.674 177.957 176.300 -0.029 0.000 1.127 84 R CA 1.679 57.776 56.100 -0.005 0.000 0.968 84 R CB -0.965 29.344 30.300 0.015 0.000 0.861 84 R HN 0.229 nan 8.270 nan 0.000 0.440 85 I N -0.415 120.140 120.570 -0.025 0.000 2.226 85 I HA -0.261 3.536 4.170 -0.622 0.000 0.245 85 I C 1.987 178.095 176.117 -0.016 0.000 1.100 85 I CA 1.104 62.382 61.300 -0.037 0.000 1.374 85 I CB -0.271 37.670 38.000 -0.098 0.000 1.057 85 I HN -0.007 nan 8.210 nan 0.000 0.413 86 V N 0.993 120.916 119.914 0.015 0.000 2.261 86 V HA -0.285 3.462 4.120 -0.622 0.000 0.246 86 V C 2.765 178.794 176.094 -0.109 0.000 1.047 86 V CA 2.594 64.927 62.300 0.055 0.000 1.015 86 V CB -1.201 30.774 31.823 0.254 0.000 0.642 86 V HN 0.636 nan 8.190 nan 0.000 0.446 87 T N -2.269 112.122 114.554 -0.272 0.000 2.833 87 T HA -0.192 3.785 4.350 -0.622 0.000 0.269 87 T C 1.728 176.234 174.700 -0.323 0.000 1.054 87 T CA 1.368 63.172 62.100 -0.494 0.000 1.135 87 T CB -0.309 68.177 68.868 -0.636 0.000 0.869 87 T HN 0.413 nan 8.240 nan 0.000 0.466 88 E N 1.646 121.781 120.200 -0.110 0.000 2.077 88 E HA 0.020 3.997 4.350 -0.622 0.000 0.193 88 E C 2.640 179.241 176.600 0.002 0.000 0.989 88 E CA 1.333 57.733 56.400 0.001 0.000 0.800 88 E CB -0.715 28.993 29.700 0.014 0.000 0.746 88 E HN 0.709 nan 8.360 nan 0.000 0.452 89 A N 0.930 123.741 122.820 -0.015 0.000 1.877 89 A HA -0.126 3.821 4.320 -0.622 0.000 0.216 89 A C 2.620 180.206 177.584 0.002 0.000 1.186 89 A CA 1.427 53.474 52.037 0.017 0.000 0.620 89 A CB -0.676 18.350 19.000 0.044 0.000 0.822 89 A HN 0.132 nan 8.150 nan 0.000 0.443 90 V N -0.349 119.524 119.914 -0.068 0.000 2.343 90 V HA -0.291 3.456 4.120 -0.622 0.000 0.247 90 V C 2.281 178.350 176.094 -0.042 0.000 1.051 90 V CA 2.344 64.589 62.300 -0.091 0.000 1.036 90 V CB -1.149 30.549 31.823 -0.209 0.000 0.654 90 V HN 0.749 nan 8.190 nan 0.000 0.451 91 H N -0.245 118.819 119.070 -0.011 0.000 2.423 91 H HA -0.032 4.153 4.556 -0.619 0.000 0.297 91 H C 2.259 177.592 175.328 0.008 0.000 1.075 91 H CA 0.952 56.997 56.048 -0.004 0.000 1.342 91 H CB -0.051 29.700 29.762 -0.018 0.000 1.395 91 H HN 0.469 nan 8.280 nan 0.000 0.530 92 A N 0.935 123.829 122.820 0.123 0.000 2.019 92 A HA -0.130 3.817 4.320 -0.622 0.000 0.219 92 A C 1.918 179.543 177.584 0.069 0.000 1.164 92 A CA 1.185 53.270 52.037 0.080 0.000 0.644 92 A CB 0.005 19.041 19.000 0.060 0.000 0.805 92 A HN 0.133 nan 8.150 nan 0.000 0.449 93 K N -1.008 119.433 120.400 0.068 0.000 2.426 93 K HA 0.160 4.107 4.320 -0.622 0.000 0.193 93 K C 0.734 177.375 176.600 0.068 0.000 1.028 93 K CA 0.692 57.016 56.287 0.061 0.000 1.047 93 K CB -0.338 32.195 32.500 0.054 0.000 0.821 93 K HN 0.797 nan 8.250 nan 0.000 0.513 94 G N 1.784 110.635 108.800 0.086 0.000 2.828 94 G HA2 -0.210 3.377 3.960 -0.622 0.000 0.262 94 G HA3 -0.210 3.377 3.960 -0.622 0.000 0.262 94 G C -0.388 174.566 174.900 0.090 0.000 1.033 94 G CA -0.010 45.141 45.100 0.086 0.000 1.248 94 G HN 0.300 nan 8.290 nan 0.000 0.551 95 C N 1.181 120.557 119.300 0.126 0.000 3.302 95 C HA 0.911 4.998 4.460 -0.622 0.000 0.347 95 C C 0.318 175.409 174.990 0.168 0.000 1.218 95 C CA 0.428 59.508 59.018 0.103 0.000 1.234 95 C CB 0.988 28.759 27.740 0.052 0.000 1.551 95 C HN 2.301 nan 8.230 nan 0.000 0.501 96 A N 3.521 126.420 122.820 0.132 0.000 2.306 96 A HA 0.841 4.788 4.320 -0.622 0.000 0.314 96 A C -0.808 176.875 177.584 0.165 0.000 1.164 96 A CA -0.420 51.741 52.037 0.207 0.000 0.822 96 A CB 0.683 19.791 19.000 0.181 0.000 1.130 96 A HN 1.302 nan 8.150 nan 0.000 0.496 97 I N 1.353 122.077 120.570 0.256 0.000 2.534 97 I HA 0.616 4.413 4.170 -0.622 0.000 0.288 97 I C -1.893 174.537 176.117 0.521 0.000 1.077 97 I CA -0.663 60.771 61.300 0.223 0.000 1.051 97 I CB 1.242 39.218 38.000 -0.040 0.000 1.234 97 I HN 0.529 nan 8.210 nan 0.000 0.425 98 F N 5.671 125.672 119.950 0.085 0.000 2.480 98 F HA 0.696 4.844 4.527 -0.632 0.000 0.329 98 F C 0.546 176.159 175.800 -0.313 0.000 1.091 98 F CA -0.838 57.153 58.000 -0.014 0.000 0.972 98 F CB 2.045 41.061 39.000 0.027 0.000 1.150 98 F HN 0.459 nan 8.300 nan 0.000 0.467 99 A N 3.037 125.419 122.820 -0.730 0.000 2.289 99 A HA 0.371 4.318 4.320 -0.622 0.000 0.298 99 A C -0.244 177.026 177.584 -0.523 0.000 1.208 99 A CA -0.558 50.766 52.037 -1.189 0.000 0.845 99 A CB 0.330 18.084 19.000 -2.077 0.000 1.125 99 A HN 0.744 nan 8.150 nan 0.000 0.517 100 Q N 3.246 122.832 119.800 -0.357 0.000 2.361 100 Q HA 0.374 4.341 4.340 -0.622 0.000 0.250 100 Q C -1.109 174.834 176.000 -0.096 0.000 1.023 100 Q CA -0.222 55.471 55.803 -0.184 0.000 0.915 100 Q CB 0.194 28.809 28.738 -0.205 0.000 1.238 100 Q HN 0.735 nan 8.270 nan 0.000 0.451 101 L N 4.441 125.661 121.223 -0.006 0.000 2.360 101 L HA 0.233 4.200 4.340 -0.622 0.000 0.276 101 L C -0.421 176.674 176.870 0.374 0.000 1.121 101 L CA -0.287 54.648 54.840 0.159 0.000 0.845 101 L CB 0.182 42.369 42.059 0.214 0.000 1.143 101 L HN 0.593 nan 8.230 nan 0.000 0.452 102 W N 4.583 125.966 121.300 0.139 0.000 2.702 102 W HA 0.381 5.176 4.660 0.225 0.000 0.331 102 W C -0.726 175.813 176.519 0.035 0.000 1.049 102 W CA -0.645 56.776 57.345 0.126 0.000 1.230 102 W CB 1.072 30.568 29.460 0.060 0.000 1.408 102 W HN 0.363 nan 8.180 nan 0.000 0.492 103 H N 5.023 124.240 119.070 0.244 0.000 3.013 103 H HA 0.253 4.434 4.556 -0.626 0.000 0.326 103 H C 0.551 175.832 175.328 -0.078 0.000 0.973 103 H CA -0.119 55.901 56.048 -0.047 0.000 1.369 103 H CB 1.640 31.398 29.762 -0.006 0.000 1.598 103 H HN 0.365 nan 8.280 nan 0.000 0.518 104 V N 2.669 122.453 119.914 -0.218 0.000 3.217 104 V HA 0.247 3.994 4.120 -0.622 0.000 0.264 104 V C 1.419 177.664 176.094 0.252 0.000 1.135 104 V CA 1.110 63.353 62.300 -0.095 0.000 1.142 104 V CB -0.808 30.718 31.823 -0.495 0.000 0.754 104 V HN 0.947 nan 8.190 nan 0.000 0.484 105 G N 2.621 111.657 108.800 0.392 0.000 2.622 105 G HA2 -0.450 3.137 3.960 -0.622 0.000 0.307 105 G HA3 -0.450 3.137 3.960 -0.622 0.000 0.307 105 G C 1.024 175.971 174.900 0.080 0.000 1.226 105 G CA 1.270 46.498 45.100 0.213 0.000 0.997 105 G HN 0.981 nan 8.290 nan 0.000 0.551 106 R N 0.049 120.570 120.500 0.034 0.000 2.316 106 R HA 0.256 4.223 4.340 -0.622 0.000 0.202 106 R C 0.838 177.117 176.300 -0.036 0.000 1.029 106 R CA 1.140 57.226 56.100 -0.023 0.000 1.018 106 R CB -0.143 30.133 30.300 -0.040 0.000 0.888 106 R HN 0.420 nan 8.270 nan 0.000 0.471 107 V N 2.009 121.927 119.914 0.007 0.000 2.153 107 V HA 0.177 3.924 4.120 -0.622 0.000 0.250 107 V C -0.016 175.971 176.094 -0.178 0.000 1.334 107 V CA 0.160 62.451 62.300 -0.015 0.000 1.249 107 V CB 0.040 31.946 31.823 0.137 0.000 1.371 107 V HN 0.436 nan 8.190 nan 0.000 0.498 108 T N 1.539 115.964 114.554 -0.215 0.000 2.658 108 T HA 0.481 4.458 4.350 -0.622 0.000 0.305 108 T C -1.828 172.763 174.700 -0.181 0.000 1.551 108 T CA -0.529 61.381 62.100 -0.316 0.000 0.985 108 T CB 1.746 70.418 68.868 -0.327 0.000 1.731 108 T HN 0.692 nan 8.240 nan 0.000 0.486 109 H N -0.112 118.790 119.070 -0.281 0.000 2.851 109 H HA 0.535 4.716 4.556 -0.625 0.000 0.372 109 H C -2.222 172.996 175.328 -0.184 0.000 1.158 109 H CA -1.738 54.188 56.048 -0.203 0.000 1.159 109 H CB 2.544 32.184 29.762 -0.202 0.000 1.757 109 H HN 0.284 nan 8.280 nan 0.000 0.546 110 P HA -0.177 nan 4.420 nan 0.000 0.217 110 P C 0.606 177.882 177.300 -0.040 0.000 1.148 110 P CA 1.455 64.417 63.100 -0.231 0.000 0.834 110 P CB 0.272 31.793 31.700 -0.299 0.000 0.783 111 D N -1.497 119.035 120.400 0.221 0.000 2.221 111 D HA -0.121 4.146 4.640 -0.622 0.000 0.204 111 D C 1.389 177.668 176.300 -0.034 0.000 0.982 111 D CA 0.961 55.022 54.000 0.103 0.000 0.857 111 D CB -0.647 40.198 40.800 0.076 0.000 0.934 111 D HN 0.189 nan 8.370 nan 0.000 0.475 112 N N 0.099 118.750 118.700 -0.082 0.000 2.373 112 N HA 0.062 4.429 4.740 -0.622 0.000 0.181 112 N C 0.949 176.367 175.510 -0.155 0.000 1.082 112 N CA 0.171 53.120 53.050 -0.169 0.000 0.885 112 N CB 0.700 39.020 38.487 -0.278 0.000 0.977 112 N HN 0.398 nan 8.380 nan 0.000 0.462 113 I N -2.585 117.906 120.570 -0.133 0.000 3.061 113 I HA 0.331 4.128 4.170 -0.622 0.000 0.341 113 I C -1.020 175.039 176.117 -0.098 0.000 1.457 113 I CA -0.413 60.807 61.300 -0.133 0.000 0.921 113 I CB 0.243 38.143 38.000 -0.166 0.000 1.845 113 I HN -0.326 nan 8.210 nan 0.000 0.535 114 D N 2.509 122.867 120.400 -0.070 0.000 2.772 114 D HA -0.218 4.049 4.640 -0.622 0.000 0.233 114 D C 1.392 177.662 176.300 -0.051 0.000 1.143 114 D CA 1.664 55.635 54.000 -0.049 0.000 0.700 114 D CB -1.260 39.513 40.800 -0.045 0.000 1.076 114 D HN 1.092 nan 8.370 nan 0.000 0.430 115 G N -1.142 107.623 108.800 -0.058 0.000 2.184 115 G HA2 -0.358 3.229 3.960 -0.622 0.000 0.264 115 G HA3 -0.358 3.229 3.960 -0.622 0.000 0.264 115 G C 0.330 175.180 174.900 -0.083 0.000 0.975 115 G CA 0.477 45.540 45.100 -0.063 0.000 0.642 115 G HN 0.406 nan 8.290 nan 0.000 0.536 116 Q N 0.213 119.960 119.800 -0.089 0.000 2.417 116 Q HA 0.320 4.286 4.340 -0.622 0.000 0.241 116 Q C 0.619 176.552 176.000 -0.112 0.000 1.008 116 Q CA -0.064 55.685 55.803 -0.091 0.000 0.901 116 Q CB 0.724 29.410 28.738 -0.087 0.000 1.259 116 Q HN 0.694 nan 8.270 nan 0.000 0.489 117 Q N 2.011 121.751 119.800 -0.100 0.000 2.288 117 Q HA 0.261 4.228 4.340 -0.622 0.000 0.254 117 Q C -2.222 173.718 176.000 -0.100 0.000 0.932 117 Q CA -1.618 54.119 55.803 -0.110 0.000 0.902 117 Q CB 0.757 29.440 28.738 -0.091 0.000 1.203 117 Q HN 0.201 nan 8.270 nan 0.000 0.415 118 P HA 0.059 nan 4.420 nan 0.000 0.270 118 P C -0.881 176.383 177.300 -0.060 0.000 1.223 118 P CA 0.089 63.138 63.100 -0.085 0.000 0.785 118 P CB 0.388 32.029 31.700 -0.099 0.000 0.923 119 I N -2.168 118.387 120.570 -0.025 0.000 2.648 119 I HA 0.836 4.632 4.170 -0.622 0.000 0.304 119 I C -0.191 175.895 176.117 -0.053 0.000 1.009 119 I CA -0.634 60.641 61.300 -0.043 0.000 1.114 119 I CB 2.302 40.281 38.000 -0.034 0.000 1.293 119 I HN 0.239 nan 8.210 nan 0.000 0.449 120 S N 1.333 116.969 115.700 -0.107 0.000 2.727 120 S HA 0.359 4.456 4.470 -0.622 0.000 0.278 120 S C 0.712 175.111 174.600 -0.335 0.000 1.186 120 S CA 0.071 58.174 58.200 -0.162 0.000 0.836 120 S CB 1.179 64.289 63.200 -0.150 0.000 1.186 120 S HN 0.924 nan 8.310 nan 0.000 0.499 121 S N 0.795 116.100 115.700 -0.658 0.000 2.383 121 S HA 0.174 4.270 4.470 -0.622 0.000 0.227 121 S C 0.853 175.144 174.600 -0.516 0.000 1.026 121 S CA 0.942 58.459 58.200 -1.137 0.000 0.981 121 S CB -0.399 61.902 63.200 -1.498 0.000 0.818 121 S HN 0.551 nan 8.310 nan 0.000 0.472 122 S N 0.345 115.840 115.700 -0.342 0.000 2.911 122 S HA 0.527 4.624 4.470 -0.622 0.000 0.319 122 S C 0.360 174.870 174.600 -0.150 0.000 1.154 122 S CA -0.190 57.887 58.200 -0.206 0.000 0.857 122 S CB 1.403 64.501 63.200 -0.170 0.000 1.279 122 S HN 0.518 nan 8.310 nan 0.000 0.593 123 T N -0.111 114.377 114.554 -0.110 0.000 3.244 123 T HA 0.411 4.387 4.350 -0.622 0.000 0.254 123 T C 0.011 174.665 174.700 -0.077 0.000 1.024 123 T CA -0.087 61.960 62.100 -0.088 0.000 0.920 123 T CB -0.959 67.867 68.868 -0.071 0.000 1.042 123 T HN 0.288 nan 8.240 nan 0.000 0.572 124 L N 2.032 123.205 121.223 -0.083 0.000 2.319 124 L HA 0.412 4.379 4.340 -0.622 0.000 0.280 124 L C 0.523 177.357 176.870 -0.061 0.000 1.099 124 L CA -0.773 54.027 54.840 -0.066 0.000 0.828 124 L CB 0.968 42.987 42.059 -0.067 0.000 1.150 124 L HN 0.208 nan 8.230 nan 0.000 0.442 125 K N 3.061 123.432 120.400 -0.048 0.000 2.270 125 K HA 0.471 4.418 4.320 -0.622 0.000 0.276 125 K C -0.147 176.433 176.600 -0.033 0.000 1.023 125 K CA -0.597 55.664 56.287 -0.043 0.000 0.955 125 K CB 1.142 33.620 32.500 -0.037 0.000 0.975 125 K HN 0.662 nan 8.250 nan 0.000 0.471 126 A N 4.421 127.224 122.820 -0.030 0.000 2.451 126 A HA 0.092 4.039 4.320 -0.622 0.000 0.266 126 A C -0.446 177.133 177.584 -0.009 0.000 1.119 126 A CA -0.256 51.769 52.037 -0.019 0.000 0.786 126 A CB 0.139 19.127 19.000 -0.019 0.000 1.061 126 A HN 0.737 nan 8.150 nan 0.000 0.503 127 E N 2.508 122.706 120.200 -0.004 0.000 2.289 127 E HA 0.094 4.071 4.350 -0.622 0.000 0.278 127 E C -0.158 176.449 176.600 0.011 0.000 1.032 127 E CA -0.158 56.243 56.400 0.002 0.000 0.854 127 E CB 0.395 30.095 29.700 0.001 0.000 1.046 127 E HN 0.670 nan 8.360 nan 0.000 0.409 128 N N 0.521 119.229 118.700 0.014 0.000 2.738 128 N HA -0.158 4.208 4.740 -0.622 0.000 0.249 128 N C -1.078 174.450 175.510 0.030 0.000 1.047 128 N CA 0.508 53.570 53.050 0.021 0.000 0.707 128 N CB -1.065 37.434 38.487 0.019 0.000 0.937 128 N HN 0.130 nan 8.380 nan 0.000 0.545 129 V N 0.098 120.032 119.914 0.033 0.000 2.709 129 V HA 0.477 4.223 4.120 -0.622 0.000 0.308 129 V C 0.165 176.297 176.094 0.062 0.000 1.062 129 V CA -0.658 61.671 62.300 0.050 0.000 0.901 129 V CB 2.824 34.669 31.823 0.037 0.000 1.003 129 V HN 0.066 nan 8.190 nan 0.000 0.425 130 K N 2.335 122.797 120.400 0.104 0.000 2.435 130 K HA 0.868 4.815 4.320 -0.622 0.000 0.251 130 K C -0.968 175.727 176.600 0.157 0.000 0.954 130 K CA -0.697 55.671 56.287 0.135 0.000 0.820 130 K CB 2.741 35.370 32.500 0.215 0.000 1.292 130 K HN 0.574 nan 8.250 nan 0.000 0.436 131 V N -1.829 118.101 119.914 0.026 0.000 3.139 131 V HA 0.752 4.499 4.120 -0.622 0.000 0.310 131 V C -1.075 174.879 176.094 -0.233 0.000 1.260 131 V CA -0.954 61.243 62.300 -0.173 0.000 1.064 131 V CB 1.081 32.520 31.823 -0.641 0.000 1.160 131 V HN 0.741 nan 8.190 nan 0.000 0.470 132 F N 0.121 119.818 119.950 -0.422 0.000 2.588 132 F HA 0.974 5.124 4.527 -0.627 0.000 0.314 132 F C -0.574 174.912 175.800 -0.522 0.000 1.069 132 F CA -0.911 56.707 58.000 -0.636 0.000 0.931 132 F CB 1.292 39.618 39.000 -1.123 0.000 1.260 132 F HN 0.678 nan 8.300 nan 0.000 0.465 133 V N -1.462 118.303 119.914 -0.250 0.000 3.155 133 V HA 0.617 4.364 4.120 -0.622 0.000 0.313 133 V C -1.358 174.537 176.094 -0.331 0.000 1.162 133 V CA -0.723 61.374 62.300 -0.337 0.000 1.048 133 V CB 1.863 33.491 31.823 -0.324 0.000 1.092 133 V HN 0.922 nan 8.190 nan 0.000 0.447 134 D N 2.111 122.308 120.400 -0.338 0.000 2.280 134 D HA 0.310 4.576 4.640 -0.622 0.000 0.243 134 D C -0.223 176.084 176.300 0.012 0.000 1.129 134 D CA -0.111 53.825 54.000 -0.108 0.000 0.848 134 D CB 0.978 41.780 40.800 0.003 0.000 1.107 134 D HN 0.853 nan 8.370 nan 0.000 0.471 135 N N 2.369 121.119 118.700 0.084 0.000 2.541 135 N HA 0.259 4.626 4.740 -0.622 0.000 0.297 135 N C 0.603 176.162 175.510 0.082 0.000 1.503 135 N CA -0.400 52.682 53.050 0.054 0.000 0.919 135 N CB 0.541 39.044 38.487 0.027 0.000 1.305 135 N HN 0.465 nan 8.380 nan 0.000 0.501 136 G N 0.016 108.882 108.800 0.110 0.000 2.298 136 G HA2 -0.078 3.509 3.960 -0.622 0.000 0.287 136 G HA3 -0.078 3.509 3.960 -0.622 0.000 0.287 136 G C -0.263 174.690 174.900 0.090 0.000 1.075 136 G CA 0.369 45.524 45.100 0.091 0.000 0.960 136 G HN 1.460 nan 8.290 nan 0.000 0.502 137 S N -3.483 112.293 115.700 0.127 0.000 2.633 137 S HA 0.637 4.734 4.470 -0.622 0.000 0.271 137 S C -0.141 174.537 174.600 0.130 0.000 1.112 137 S CA 0.581 58.841 58.200 0.100 0.000 0.828 137 S CB 0.785 64.040 63.200 0.090 0.000 1.086 137 S HN 1.573 nan 8.310 nan 0.000 0.461 138 D N -0.983 119.439 120.400 0.037 0.000 2.434 138 D HA 0.566 4.833 4.640 -0.622 0.000 0.232 138 D C 0.294 176.600 176.300 0.010 0.000 1.166 138 D CA 0.628 54.585 54.000 -0.073 0.000 0.830 138 D CB -0.305 nan 40.800 nan 0.000 0.960 138 D HN 1.101 nan 8.370 nan 0.000 0.497 139 E N 1.049 121.351 120.200 0.170 0.000 2.199 139 E HA 0.601 4.578 4.350 -0.622 0.000 0.265 139 E C -2.999 173.766 176.600 0.274 0.000 0.882 139 E CA -2.029 54.483 56.400 0.187 0.000 0.759 139 E CB 1.022 30.796 29.700 0.123 0.000 1.148 139 E HN 0.171 nan 8.360 nan 0.000 0.412 140 P HA 0.245 nan 4.420 nan 0.000 0.262 140 P C 0.223 177.494 177.300 -0.048 0.000 1.182 140 P CA 0.388 63.418 63.100 -0.117 0.000 0.761 140 P CB 1.108 32.383 31.700 -0.709 0.000 0.795 141 G N 3.321 112.075 108.800 -0.077 0.000 2.428 141 G HA2 0.407 3.994 3.960 -0.622 0.000 0.320 141 G HA3 0.407 3.994 3.960 -0.622 0.000 0.320 141 G C -0.747 174.117 174.900 -0.061 0.000 1.098 141 G CA -0.323 44.778 45.100 0.003 0.000 0.984 141 G HN 0.265 nan 8.290 nan 0.000 0.444 142 F N 2.062 122.040 119.950 0.048 0.000 2.495 142 F HA 0.424 4.574 4.527 -0.628 0.000 0.365 142 F C 0.893 176.686 175.800 -0.011 0.000 1.090 142 F CA -0.099 57.933 58.000 0.054 0.000 1.235 142 F CB 1.517 40.551 39.000 0.056 0.000 1.119 142 F HN 0.404 nan 8.300 nan 0.000 0.562 143 V N -0.395 119.564 119.914 0.075 0.000 3.114 143 V HA 0.553 4.300 4.120 -0.622 0.000 0.308 143 V C -0.877 175.245 176.094 0.047 0.000 1.168 143 V CA -1.129 61.172 62.300 0.001 0.000 1.015 143 V CB 1.874 33.574 31.823 -0.205 0.000 1.050 143 V HN 0.523 nan 8.190 nan 0.000 0.433 144 D N 1.383 121.821 120.400 0.063 0.000 2.372 144 D HA 0.409 4.676 4.640 -0.622 0.000 0.243 144 D C 0.408 176.757 176.300 0.083 0.000 1.121 144 D CA 0.205 54.245 54.000 0.066 0.000 0.898 144 D CB 1.755 42.587 40.800 0.054 0.000 1.202 144 D HN 0.994 nan 8.370 nan 0.000 0.428 145 V N 0.395 120.330 119.914 0.036 0.000 3.319 145 V HA 0.662 4.409 4.120 -0.622 0.000 0.303 145 V C 0.463 176.546 176.094 -0.019 0.000 1.094 145 V CA -0.641 61.660 62.300 0.001 0.000 1.106 145 V CB 0.488 32.292 31.823 -0.032 0.000 1.099 145 V HN 0.640 nan 8.190 nan 0.000 0.476 146 A N 1.845 124.616 122.820 -0.082 0.000 2.269 146 A HA 0.753 4.699 4.320 -0.622 0.000 0.327 146 A C -0.177 177.352 177.584 -0.091 0.000 1.112 146 A CA -0.746 51.222 52.037 -0.116 0.000 0.865 146 A CB 1.196 20.066 19.000 -0.217 0.000 1.227 146 A HN 1.133 nan 8.150 nan 0.000 0.498 147 V N 3.278 123.141 119.914 -0.085 0.000 2.508 147 V HA 0.268 4.015 4.120 -0.622 0.000 0.281 147 V C -1.688 174.356 176.094 -0.083 0.000 1.041 147 V CA -0.712 61.544 62.300 -0.073 0.000 1.016 147 V CB 0.683 32.469 31.823 -0.062 0.000 0.984 147 V HN 0.846 nan 8.190 nan 0.000 0.478 148 P HA 0.381 nan 4.420 nan 0.000 0.278 148 P C -1.029 176.222 177.300 -0.082 0.000 1.266 148 P CA -0.844 62.207 63.100 -0.083 0.000 0.807 148 P CB 1.135 32.786 31.700 -0.082 0.000 1.094 149 R N 0.056 120.508 120.500 -0.081 0.000 2.604 149 R HA 0.765 4.732 4.340 -0.622 0.000 0.287 149 R C -0.445 175.800 176.300 -0.092 0.000 0.970 149 R CA -1.017 55.036 56.100 -0.078 0.000 0.946 149 R CB 0.888 31.147 30.300 -0.068 0.000 1.127 149 R HN 0.384 nan 8.270 nan 0.000 0.473 150 A N 4.337 127.099 122.820 -0.096 0.000 2.409 150 A HA 0.266 4.213 4.320 -0.622 0.000 0.262 150 A C 0.307 177.828 177.584 -0.105 0.000 1.113 150 A CA -0.627 51.337 52.037 -0.120 0.000 0.790 150 A CB 0.193 19.125 19.000 -0.113 0.000 1.046 150 A HN 0.799 nan 8.150 nan 0.000 0.496 151 M N 2.399 121.925 119.600 -0.123 0.000 2.249 151 M HA 0.152 4.259 4.480 -0.622 0.000 0.340 151 M C 1.125 177.369 176.300 -0.093 0.000 1.166 151 M CA 0.303 55.540 55.300 -0.105 0.000 1.115 151 M CB 0.507 33.039 32.600 -0.114 0.000 1.606 151 M HN 0.902 nan 8.290 nan 0.000 0.448 152 T N -1.013 113.493 114.554 -0.080 0.000 2.862 152 T HA 0.277 4.254 4.350 -0.622 0.000 0.276 152 T C 0.910 175.565 174.700 -0.075 0.000 0.974 152 T CA -0.953 61.112 62.100 -0.059 0.000 0.966 152 T CB 1.320 70.164 68.868 -0.040 0.000 1.072 152 T HN 0.785 nan 8.240 nan 0.000 0.538 153 K N 0.121 120.499 120.400 -0.037 0.000 2.063 153 K HA -0.125 3.822 4.320 -0.622 0.000 0.208 153 K C 2.360 178.942 176.600 -0.031 0.000 1.048 153 K CA 1.408 57.681 56.287 -0.024 0.000 0.928 153 K CB -0.877 31.643 32.500 0.033 0.000 0.713 153 K HN 0.697 nan 8.250 nan 0.000 0.442 154 A N 1.503 124.309 122.820 -0.022 0.000 1.902 154 A HA -0.180 3.766 4.320 -0.622 0.000 0.217 154 A C 1.682 179.249 177.584 -0.028 0.000 1.181 154 A CA 1.903 53.930 52.037 -0.016 0.000 0.623 154 A CB -0.518 18.474 19.000 -0.013 0.000 0.818 154 A HN 0.407 nan 8.150 nan 0.000 0.443 155 D N 0.089 120.459 120.400 -0.049 0.000 2.117 155 D HA -0.125 4.141 4.640 -0.622 0.000 0.197 155 D C 1.864 178.124 176.300 -0.066 0.000 0.987 155 D CA 1.158 55.124 54.000 -0.057 0.000 0.829 155 D CB -0.332 40.421 40.800 -0.078 0.000 0.961 155 D HN 0.526 nan 8.370 nan 0.000 0.460 156 I N 1.205 121.702 120.570 -0.123 0.000 2.179 156 I HA -0.269 3.528 4.170 -0.622 0.000 0.242 156 I C 2.500 178.639 176.117 0.037 0.000 1.088 156 I CA 1.068 62.288 61.300 -0.134 0.000 1.357 156 I CB -0.184 37.600 38.000 -0.360 0.000 1.051 156 I HN -0.074 nan 8.210 nan 0.000 0.409 157 A N -0.001 122.829 122.820 0.017 0.000 1.902 157 A HA -0.291 3.655 4.320 -0.622 0.000 0.217 157 A C 2.214 179.825 177.584 0.045 0.000 1.181 157 A CA 1.953 54.016 52.037 0.044 0.000 0.623 157 A CB -0.604 18.414 19.000 0.030 0.000 0.818 157 A HN 0.420 nan 8.150 nan 0.000 0.443 158 Q N -0.068 119.748 119.800 0.027 0.000 2.050 158 Q HA -0.104 3.863 4.340 -0.622 0.000 0.202 158 Q C 1.885 177.909 176.000 0.040 0.000 0.980 158 Q CA 2.277 58.093 55.803 0.021 0.000 0.840 158 Q CB -0.623 28.116 28.738 0.001 0.000 0.898 158 Q HN 0.324 nan 8.270 nan 0.000 0.424 159 V N 0.445 120.403 119.914 0.072 0.000 2.407 159 V HA -0.240 3.507 4.120 -0.622 0.000 0.248 159 V C 2.253 178.459 176.094 0.187 0.000 1.055 159 V CA 1.737 64.106 62.300 0.116 0.000 1.049 159 V CB -0.532 31.401 31.823 0.182 0.000 0.662 159 V HN 0.391 nan 8.190 nan 0.000 0.455 160 I N 0.430 121.115 120.570 0.192 0.000 2.226 160 I HA -0.247 3.550 4.170 -0.622 0.000 0.245 160 I C 2.647 178.832 176.117 0.113 0.000 1.100 160 I CA 1.504 62.890 61.300 0.144 0.000 1.374 160 I CB -0.545 37.496 38.000 0.069 0.000 1.057 160 I HN 0.296 nan 8.210 nan 0.000 0.413 161 A N 0.406 123.270 122.820 0.074 0.000 1.933 161 A HA -0.229 3.718 4.320 -0.622 0.000 0.218 161 A C 1.921 179.530 177.584 0.043 0.000 1.175 161 A CA 2.005 54.071 52.037 0.048 0.000 0.628 161 A CB -0.529 18.490 19.000 0.030 0.000 0.814 161 A HN 0.340 nan 8.150 nan 0.000 0.444 162 D N -1.431 118.983 120.400 0.023 0.000 2.117 162 D HA -0.120 4.147 4.640 -0.622 0.000 0.198 162 D C 1.631 177.923 176.300 -0.013 0.000 0.982 162 D CA 1.213 55.196 54.000 -0.028 0.000 0.828 162 D CB -0.398 40.342 40.800 -0.100 0.000 0.967 162 D HN 0.553 nan 8.370 nan 0.000 0.464 163 Y N 1.063 121.370 120.300 0.010 0.000 2.145 163 Y HA -0.091 4.078 4.550 -0.635 0.000 0.286 163 Y C 2.594 178.474 175.900 -0.033 0.000 1.145 163 Y CA 1.061 59.152 58.100 -0.015 0.000 1.148 163 Y CB -0.251 38.171 38.460 -0.063 0.000 0.981 163 Y HN -0.136 nan 8.280 nan 0.000 0.507 164 R N -0.010 120.571 120.500 0.135 0.000 2.083 164 R HA -0.264 3.702 4.340 -0.622 0.000 0.237 164 R C 2.265 178.590 176.300 0.042 0.000 1.137 164 R CA 1.957 58.090 56.100 0.055 0.000 0.951 164 R CB -0.245 30.075 30.300 0.033 0.000 0.851 164 R HN 0.248 nan 8.270 nan 0.000 0.434 165 Q N 0.204 120.031 119.800 0.046 0.000 2.119 165 Q HA -0.044 3.922 4.340 -0.622 0.000 0.201 165 Q C 1.739 177.768 176.000 0.048 0.000 0.972 165 Q CA 1.993 57.821 55.803 0.042 0.000 0.847 165 Q CB -0.257 28.508 28.738 0.044 0.000 0.903 165 Q HN 0.433 nan 8.270 nan 0.000 0.433 166 A N 0.134 122.988 122.820 0.056 0.000 1.972 166 A HA -0.040 3.906 4.320 -0.622 0.000 0.219 166 A C 2.254 179.845 177.584 0.013 0.000 1.169 166 A CA 1.757 53.827 52.037 0.054 0.000 0.635 166 A CB -1.028 18.008 19.000 0.060 0.000 0.810 166 A HN 0.498 nan 8.150 nan 0.000 0.446 167 A N -0.176 122.647 122.820 0.006 0.000 1.898 167 A HA -0.013 3.934 4.320 -0.622 0.000 0.216 167 A C 2.148 179.710 177.584 -0.037 0.000 1.181 167 A CA 1.422 53.431 52.037 -0.046 0.000 0.620 167 A CB -0.562 18.408 19.000 -0.050 0.000 0.819 167 A HN 0.470 nan 8.150 nan 0.000 0.442 168 L N -0.268 120.951 121.223 -0.006 0.000 2.046 168 L HA -0.196 3.771 4.340 -0.622 0.000 0.208 168 L C 2.231 179.116 176.870 0.024 0.000 1.077 168 L CA 1.204 56.047 54.840 0.005 0.000 0.747 168 L CB -0.707 41.361 42.059 0.015 0.000 0.896 168 L HN 0.354 nan 8.230 nan 0.000 0.432 169 N N 0.487 119.210 118.700 0.039 0.000 2.166 169 N HA -0.151 4.216 4.740 -0.622 0.000 0.186 169 N C 1.879 177.443 175.510 0.089 0.000 1.019 169 N CA 1.515 54.607 53.050 0.071 0.000 0.856 169 N CB -0.341 38.202 38.487 0.092 0.000 0.993 169 N HN 0.310 nan 8.380 nan 0.000 0.426 170 A N 1.101 123.942 122.820 0.035 0.000 1.902 170 A HA -0.088 3.859 4.320 -0.622 0.000 0.217 170 A C 2.142 179.826 177.584 0.166 0.000 1.181 170 A CA 1.235 53.308 52.037 0.060 0.000 0.623 170 A CB -0.301 18.560 19.000 -0.233 0.000 0.818 170 A HN 0.090 nan 8.150 nan 0.000 0.443 171 M N -0.697 118.935 119.600 0.053 0.000 2.175 171 M HA -0.098 4.009 4.480 -0.622 0.000 0.264 171 M C 1.971 178.307 176.300 0.060 0.000 1.063 171 M CA 1.608 56.934 55.300 0.043 0.000 1.119 171 M CB -1.381 31.217 32.600 -0.003 0.000 1.377 171 M HN 0.680 nan 8.290 nan 0.000 0.415 172 E N 0.272 120.510 120.200 0.065 0.000 2.153 172 E HA -0.097 3.880 4.350 -0.622 0.000 0.194 172 E C 1.676 178.320 176.600 0.073 0.000 0.988 172 E CA 1.092 57.528 56.400 0.060 0.000 0.811 172 E CB 0.131 29.867 29.700 0.060 0.000 0.746 172 E HN 0.444 nan 8.360 nan 0.000 0.466 173 A N -0.157 122.734 122.820 0.118 0.000 2.235 173 A HA 0.205 4.152 4.320 -0.622 0.000 0.208 173 A C 1.663 179.230 177.584 -0.027 0.000 1.172 173 A CA 0.944 53.044 52.037 0.106 0.000 0.786 173 A CB -0.355 18.799 19.000 0.257 0.000 0.804 173 A HN 0.458 nan 8.150 nan 0.000 0.479 174 G N -2.082 106.726 108.800 0.013 0.000 2.157 174 G HA2 -0.248 3.338 3.960 -0.622 0.000 0.239 174 G HA3 -0.248 3.338 3.960 -0.622 0.000 0.239 174 G C 0.047 174.949 174.900 0.003 0.000 0.982 174 G CA 0.027 45.127 45.100 0.001 0.000 0.650 174 G HN 0.323 nan 8.290 nan 0.000 0.527 175 F N 1.059 120.994 119.950 -0.026 0.000 2.490 175 F HA 0.312 4.469 4.527 -0.616 0.000 0.336 175 F C 1.602 177.359 175.800 -0.072 0.000 1.178 175 F CA 0.395 58.345 58.000 -0.084 0.000 1.301 175 F CB 0.568 39.434 39.000 -0.225 0.000 1.175 175 F HN -0.024 nan 8.300 nan 0.000 0.593 176 D N 0.773 121.269 120.400 0.161 0.000 2.348 176 D HA 0.186 4.453 4.640 -0.622 0.000 0.211 176 D C 0.843 176.886 176.300 -0.428 0.000 0.998 176 D CA 0.743 54.760 54.000 0.028 0.000 0.873 176 D CB 0.458 41.424 40.800 0.276 0.000 0.925 176 D HN 0.653 nan 8.370 nan 0.000 0.524 177 G N 0.536 108.789 108.800 -0.911 0.000 2.340 177 G HA2 0.420 4.007 3.960 -0.622 0.000 0.299 177 G HA3 0.420 4.007 3.960 -0.622 0.000 0.299 177 G C -1.863 172.342 174.900 -1.159 0.000 1.291 177 G CA -0.704 43.489 45.100 -1.512 0.000 0.841 177 G HN 0.079 nan 8.290 nan 0.000 0.500 178 I N -2.674 117.426 120.570 -0.784 0.000 2.828 178 I HA 0.878 4.675 4.170 -0.622 0.000 0.302 178 I C -0.721 175.358 176.117 -0.063 0.000 1.101 178 I CA -1.199 59.891 61.300 -0.351 0.000 1.031 178 I CB 2.578 40.405 38.000 -0.288 0.000 1.231 178 I HN 0.620 nan 8.210 nan 0.000 0.427 179 E N 3.730 123.923 120.200 -0.013 0.000 2.165 179 E HA 0.454 4.431 4.350 -0.622 0.000 0.266 179 E C -1.616 174.955 176.600 -0.049 0.000 0.889 179 E CA -1.016 55.383 56.400 -0.001 0.000 0.756 179 E CB 1.810 31.590 29.700 0.132 0.000 1.131 179 E HN 0.780 nan 8.360 nan 0.000 0.411 180 L N 5.699 126.871 121.223 -0.084 0.000 2.315 180 L HA 0.176 4.143 4.340 -0.622 0.000 0.283 180 L C -0.574 176.329 176.870 0.054 0.000 1.089 180 L CA -0.193 54.615 54.840 -0.053 0.000 0.833 180 L CB 0.470 42.417 42.059 -0.187 0.000 1.170 180 L HN 0.572 nan 8.230 nan 0.000 0.442 181 H N 5.272 124.367 119.070 0.043 0.000 3.157 181 H HA 0.408 4.519 4.556 -0.740 0.000 0.260 181 H C 0.099 175.534 175.328 0.178 0.000 1.232 181 H CA 0.194 56.289 56.048 0.079 0.000 1.488 181 H CB 0.587 30.373 29.762 0.040 0.000 1.548 181 H HN 0.713 nan 8.280 nan 0.000 0.487 182 A N 3.899 126.933 122.820 0.357 0.000 2.574 182 A HA 0.619 4.566 4.320 -0.622 0.000 0.283 182 A C 0.687 178.453 177.584 0.304 0.000 1.270 182 A CA 0.277 52.464 52.037 0.250 0.000 0.945 182 A CB -0.042 19.022 19.000 0.107 0.000 1.127 182 A HN 0.665 nan 8.150 nan 0.000 0.522 183 A N -0.629 122.463 122.820 0.452 0.000 2.578 183 A HA 0.618 4.564 4.320 -0.622 0.000 0.255 183 A C 0.281 178.061 177.584 0.326 0.000 1.251 183 A CA -0.462 51.794 52.037 0.364 0.000 0.882 183 A CB 0.149 19.329 19.000 0.300 0.000 1.416 183 A HN 0.346 nan 8.150 nan 0.000 0.462 184 N N -0.581 118.269 118.700 0.251 0.000 2.701 184 N HA -0.204 4.162 4.740 -0.622 0.000 0.252 184 N C 0.871 176.219 175.510 -0.270 0.000 1.002 184 N CA 2.408 55.522 53.050 0.106 0.000 0.758 184 N CB -1.546 37.146 38.487 0.341 0.000 0.937 184 N HN 2.115 nan 8.380 nan 0.000 0.538 185 G N -2.741 105.972 108.800 -0.144 0.000 2.155 185 G HA2 -0.390 3.197 3.960 -0.622 0.000 0.257 185 G HA3 -0.390 3.197 3.960 -0.622 0.000 0.257 185 G C 0.260 175.002 174.900 -0.264 0.000 0.983 185 G CA 0.745 45.728 45.100 -0.195 0.000 0.676 185 G HN 0.583 nan 8.290 nan 0.000 0.528 186 Y N -1.562 118.812 120.300 0.124 0.000 2.370 186 Y HA 0.497 4.691 4.550 -0.593 0.000 0.377 186 Y C 1.919 177.922 175.900 0.171 0.000 1.371 186 Y CA -0.522 57.656 58.100 0.131 0.000 1.756 186 Y CB -0.087 38.451 38.460 0.129 0.000 1.693 186 Y HN 0.044 nan 8.280 nan 0.000 0.595 187 L N 0.692 122.162 121.223 0.411 0.000 1.978 187 L HA -0.284 3.683 4.340 -0.622 0.000 0.218 187 L C 1.862 179.013 176.870 0.469 0.000 1.075 187 L CA 1.916 56.968 54.840 0.353 0.000 0.767 187 L CB -0.923 41.291 42.059 0.258 0.000 0.890 187 L HN 0.674 nan 8.230 nan 0.000 0.434 188 I N -0.526 120.320 120.570 0.459 0.000 2.286 188 I HA -0.287 3.509 4.170 -0.622 0.000 0.248 188 I C 2.213 178.566 176.117 0.394 0.000 1.115 188 I CA 1.337 62.904 61.300 0.446 0.000 1.392 188 I CB -0.598 37.515 38.000 0.188 0.000 1.065 188 I HN 0.444 nan 8.210 nan 0.000 0.418 189 N N 1.131 120.017 118.700 0.309 0.000 2.289 189 N HA -0.201 4.166 4.740 -0.622 0.000 0.184 189 N C 1.794 177.436 175.510 0.219 0.000 1.016 189 N CA 1.374 54.577 53.050 0.255 0.000 0.872 189 N CB -0.031 38.580 38.487 0.205 0.000 0.973 189 N HN 0.431 nan 8.380 nan 0.000 0.433 190 Q N -1.643 118.284 119.800 0.211 0.000 2.364 190 Q HA -0.015 3.952 4.340 -0.622 0.000 0.207 190 Q C 1.048 177.051 176.000 0.005 0.000 0.970 190 Q CA 0.855 56.704 55.803 0.077 0.000 0.888 190 Q CB 0.011 28.757 28.738 0.014 0.000 0.951 190 Q HN 0.386 nan 8.270 nan 0.000 0.469 191 F N -0.871 119.127 119.950 0.079 0.000 2.437 191 F HA 0.072 4.222 4.527 -0.628 0.000 0.288 191 F C 1.763 177.611 175.800 0.080 0.000 1.085 191 F CA 0.299 58.344 58.000 0.075 0.000 1.430 191 F CB 0.115 39.197 39.000 0.137 0.000 1.120 191 F HN -0.026 nan 8.300 nan 0.000 0.556 192 I N -0.392 120.346 120.570 0.280 0.000 2.142 192 I HA -0.208 3.589 4.170 -0.622 0.000 0.240 192 I C 0.057 176.227 176.117 0.088 0.000 1.078 192 I CA 1.007 62.387 61.300 0.133 0.000 1.343 192 I CB -0.434 37.609 38.000 0.073 0.000 1.046 192 I HN -0.100 nan 8.210 nan 0.000 0.405 193 D N 0.968 121.445 120.400 0.128 0.000 2.343 193 D HA 0.030 4.297 4.640 -0.622 0.000 0.255 193 D C 1.416 177.756 176.300 0.066 0.000 1.187 193 D CA 0.209 54.281 54.000 0.119 0.000 0.875 193 D CB 1.326 42.212 40.800 0.143 0.000 1.136 193 D HN 0.152 nan 8.370 nan 0.000 0.469 194 S N 2.561 118.294 115.700 0.055 0.000 2.374 194 S HA -0.253 3.844 4.470 -0.622 0.000 0.227 194 S C 1.211 175.819 174.600 0.013 0.000 1.037 194 S CA 1.029 59.247 58.200 0.029 0.000 1.024 194 S CB -0.239 62.977 63.200 0.027 0.000 0.861 194 S HN 0.570 nan 8.310 nan 0.000 0.456 195 E N 1.191 121.401 120.200 0.018 0.000 2.482 195 E HA 0.209 4.186 4.350 -0.622 0.000 0.196 195 E C 1.640 178.233 176.600 -0.012 0.000 1.047 195 E CA 0.559 56.961 56.400 0.004 0.000 0.869 195 E CB -0.113 29.593 29.700 0.010 0.000 0.836 195 E HN 0.766 nan 8.360 nan 0.000 0.520 196 A N 1.142 123.953 122.820 -0.015 0.000 2.390 196 A HA 0.085 4.032 4.320 -0.622 0.000 0.232 196 A C 0.527 178.053 177.584 -0.097 0.000 1.233 196 A CA -0.225 51.785 52.037 -0.045 0.000 0.907 196 A CB 0.043 19.027 19.000 -0.025 0.000 0.967 196 A HN 0.096 nan 8.150 nan 0.000 0.512 197 N N 0.544 119.195 118.700 -0.083 0.000 2.524 197 N HA 0.217 4.584 4.740 -0.622 0.000 0.261 197 N C -0.893 174.568 175.510 -0.081 0.000 0.998 197 N CA -0.442 52.532 53.050 -0.126 0.000 0.915 197 N CB 0.449 38.883 38.487 -0.089 0.000 1.187 197 N HN 0.056 nan 8.380 nan 0.000 0.507 198 N N 2.261 120.903 118.700 -0.096 0.000 2.275 198 N HA 0.112 4.479 4.740 -0.622 0.000 0.236 198 N C -0.498 174.980 175.510 -0.053 0.000 1.154 198 N CA -0.053 52.960 53.050 -0.061 0.000 0.866 198 N CB 0.513 38.966 38.487 -0.057 0.000 1.093 198 N HN 0.472 nan 8.380 nan 0.000 0.515 199 R N 0.464 120.928 120.500 -0.060 0.000 2.643 199 R HA 0.073 4.039 4.340 -0.622 0.000 0.270 199 R C 1.158 177.462 176.300 0.005 0.000 1.061 199 R CA 0.276 56.360 56.100 -0.026 0.000 1.107 199 R CB 0.419 30.721 30.300 0.003 0.000 0.999 199 R HN 0.131 nan 8.270 nan 0.000 0.460 200 S N -0.705 115.002 115.700 0.012 0.000 2.539 200 S HA -0.017 4.080 4.470 -0.622 0.000 0.221 200 S C 0.343 174.960 174.600 0.028 0.000 0.987 200 S CA -0.389 57.820 58.200 0.014 0.000 0.929 200 S CB -0.051 63.152 63.200 0.005 0.000 0.832 200 S HN 0.702 nan 8.310 nan 0.000 0.492 201 D N 2.402 122.836 120.400 0.056 0.000 2.496 201 D HA 0.073 4.340 4.640 -0.622 0.000 0.283 201 D C 1.062 177.394 176.300 0.054 0.000 1.214 201 D CA -0.440 53.602 54.000 0.070 0.000 1.089 201 D CB 0.009 40.883 40.800 0.123 0.000 1.141 201 D HN 0.362 nan 8.370 nan 0.000 0.580 202 E N -1.514 118.691 120.200 0.007 0.000 2.515 202 E HA -0.160 3.817 4.350 -0.622 0.000 0.201 202 E C 0.413 176.859 176.600 -0.257 0.000 1.071 202 E CA 0.662 56.976 56.400 -0.144 0.000 0.880 202 E CB -0.551 29.002 29.700 -0.246 0.000 0.828 202 E HN 0.456 nan 8.360 nan 0.000 0.540 203 Y N 0.524 120.876 120.300 0.086 0.000 2.555 203 Y HA 0.413 4.590 4.550 -0.622 0.000 0.259 203 Y C 0.882 176.881 175.900 0.165 0.000 1.179 203 Y CA 0.001 58.196 58.100 0.159 0.000 1.230 203 Y CB 1.406 40.012 38.460 0.244 0.000 1.146 203 Y HN 0.160 nan 8.280 nan 0.000 0.526 204 G N -2.475 106.425 108.800 0.166 0.000 2.649 204 G HA2 0.463 4.050 3.960 -0.622 0.000 0.290 204 G HA3 0.463 4.050 3.960 -0.622 0.000 0.290 204 G C 0.391 175.319 174.900 0.046 0.000 1.426 204 G CA -0.285 44.873 45.100 0.097 0.000 0.794 204 G HN 0.263 nan 8.290 nan 0.000 0.483 205 G N -1.330 107.487 108.800 0.027 0.000 2.234 205 G HA2 0.156 3.742 3.960 -0.622 0.000 0.235 205 G HA3 0.156 3.742 3.960 -0.622 0.000 0.235 205 G C 0.577 175.482 174.900 0.009 0.000 0.997 205 G CA 1.207 46.315 45.100 0.014 0.000 0.623 205 G HN 2.451 nan 8.290 nan 0.000 0.514 206 S N -1.484 114.223 115.700 0.012 0.000 2.615 206 S HA 0.666 4.763 4.470 -0.622 0.000 0.269 206 S C 0.500 175.106 174.600 0.010 0.000 1.161 206 S CA 0.135 58.338 58.200 0.006 0.000 0.817 206 S CB 1.423 64.622 63.200 -0.003 0.000 1.131 206 S HN 1.349 nan 8.310 nan 0.000 0.467 207 L N 1.457 122.683 121.223 0.005 0.000 2.046 207 L HA 0.105 4.071 4.340 -0.622 0.000 0.208 207 L C 2.464 179.335 176.870 0.002 0.000 1.077 207 L CA 2.617 57.458 54.840 0.002 0.000 0.747 207 L CB -1.041 41.017 42.059 -0.002 0.000 0.896 207 L HN 1.036 nan 8.230 nan 0.000 0.432 208 E N -0.785 119.413 120.200 -0.003 0.000 2.085 208 E HA -0.265 3.712 4.350 -0.622 0.000 0.194 208 E C 1.804 178.397 176.600 -0.011 0.000 0.994 208 E CA 1.489 57.883 56.400 -0.010 0.000 0.801 208 E CB -0.054 29.635 29.700 -0.019 0.000 0.743 208 E HN 0.561 nan 8.360 nan 0.000 0.453 209 N N 0.516 119.210 118.700 -0.010 0.000 2.142 209 N HA -0.106 4.261 4.740 -0.622 0.000 0.186 209 N C 1.709 177.263 175.510 0.074 0.000 1.023 209 N CA 0.989 54.032 53.050 -0.013 0.000 0.852 209 N CB -0.247 38.236 38.487 -0.008 0.000 0.998 209 N HN 0.173 nan 8.380 nan 0.000 0.424 210 R N 0.234 120.787 120.500 0.089 0.000 2.148 210 R HA 0.074 4.041 4.340 -0.622 0.000 0.227 210 R C 1.517 177.910 176.300 0.155 0.000 1.103 210 R CA 0.647 56.836 56.100 0.149 0.000 0.983 210 R CB -0.142 30.211 30.300 0.088 0.000 0.874 210 R HN 0.246 nan 8.270 nan 0.000 0.451 211 L N -0.252 121.018 121.223 0.078 0.000 2.592 211 L HA 0.090 4.057 4.340 -0.622 0.000 0.227 211 L C 2.381 179.294 176.870 0.071 0.000 1.127 211 L CA 0.096 54.968 54.840 0.053 0.000 0.884 211 L CB -0.188 41.874 42.059 0.004 0.000 1.065 211 L HN 0.117 nan 8.230 nan 0.000 0.457 212 R N 0.384 120.940 120.500 0.093 0.000 2.073 212 R HA -0.225 3.742 4.340 -0.622 0.000 0.234 212 R C 2.303 178.724 176.300 0.202 0.000 1.134 212 R CA 1.750 57.896 56.100 0.077 0.000 0.952 212 R CB -0.254 29.983 30.300 -0.104 0.000 0.850 212 R HN 0.198 nan 8.270 nan 0.000 0.433 213 F N 1.272 121.277 119.950 0.090 0.000 2.134 213 F HA -0.197 3.954 4.527 -0.627 0.000 0.299 213 F C 1.921 177.629 175.800 -0.154 0.000 1.097 213 F CA 1.323 59.251 58.000 -0.121 0.000 1.264 213 F CB -0.633 37.955 39.000 -0.686 0.000 1.001 213 F HN 0.087 nan 8.300 nan 0.000 0.479 214 L N 0.692 121.841 121.223 -0.124 0.000 2.012 214 L HA -0.221 3.746 4.340 -0.622 0.000 0.210 214 L C 2.046 178.777 176.870 -0.233 0.000 1.073 214 L CA 2.559 57.261 54.840 -0.231 0.000 0.748 214 L CB -1.321 40.684 42.059 -0.090 0.000 0.891 214 L HN 0.228 nan 8.230 nan 0.000 0.431 215 D N -0.713 119.633 120.400 -0.090 0.000 2.104 215 D HA -0.235 4.032 4.640 -0.622 0.000 0.194 215 D C 2.017 178.270 176.300 -0.078 0.000 0.994 215 D CA 1.832 55.824 54.000 -0.013 0.000 0.830 215 D CB -0.036 40.811 40.800 0.079 0.000 0.959 215 D HN 0.592 nan 8.370 nan 0.000 0.452 216 E N -0.617 119.536 120.200 -0.078 0.000 2.107 216 E HA -0.092 3.885 4.350 -0.622 0.000 0.191 216 E C 2.331 178.804 176.600 -0.211 0.000 0.982 216 E CA 0.616 56.971 56.400 -0.075 0.000 0.809 216 E CB 0.171 29.894 29.700 0.038 0.000 0.756 216 E HN 0.169 nan 8.360 nan 0.000 0.459 217 V N 0.909 120.575 119.914 -0.412 0.000 2.307 217 V HA -0.219 3.528 4.120 -0.622 0.000 0.245 217 V C 2.313 178.151 176.094 -0.427 0.000 1.045 217 V CA 1.264 63.254 62.300 -0.517 0.000 1.024 217 V CB -0.271 31.017 31.823 -0.891 0.000 0.651 217 V HN 0.132 nan 8.190 nan 0.000 0.449 218 V N 0.322 119.962 119.914 -0.457 0.000 2.343 218 V HA -0.253 3.494 4.120 -0.622 0.000 0.247 218 V C 2.710 178.535 176.094 -0.447 0.000 1.051 218 V CA 1.932 63.934 62.300 -0.497 0.000 1.036 218 V CB -1.120 30.305 31.823 -0.664 0.000 0.654 218 V HN 0.560 nan 8.190 nan 0.000 0.451 219 A N 0.063 122.666 122.820 -0.362 0.000 1.908 219 A HA -0.169 3.778 4.320 -0.622 0.000 0.218 219 A C 2.423 179.959 177.584 -0.081 0.000 1.181 219 A CA 2.251 54.229 52.037 -0.099 0.000 0.627 219 A CB -0.773 18.264 19.000 0.062 0.000 0.818 219 A HN 0.581 nan 8.150 nan 0.000 0.445 220 A N -0.426 122.329 122.820 -0.108 0.000 1.898 220 A HA 0.015 3.962 4.320 -0.622 0.000 0.216 220 A C 2.172 179.709 177.584 -0.079 0.000 1.181 220 A CA 1.416 53.409 52.037 -0.072 0.000 0.620 220 A CB -0.560 18.402 19.000 -0.062 0.000 0.819 220 A HN 0.470 nan 8.150 nan 0.000 0.442 221 L N -0.636 120.509 121.223 -0.130 0.000 2.046 221 L HA -0.154 3.813 4.340 -0.622 0.000 0.208 221 L C 2.519 179.329 176.870 -0.101 0.000 1.077 221 L CA 1.070 55.837 54.840 -0.122 0.000 0.747 221 L CB -0.584 41.367 42.059 -0.181 0.000 0.896 221 L HN 0.234 nan 8.230 nan 0.000 0.432 222 V N -0.070 119.780 119.914 -0.106 0.000 2.343 222 V HA -0.314 3.433 4.120 -0.622 0.000 0.247 222 V C 2.164 178.239 176.094 -0.032 0.000 1.051 222 V CA 2.129 64.394 62.300 -0.059 0.000 1.036 222 V CB -0.471 31.338 31.823 -0.022 0.000 0.654 222 V HN 0.477 nan 8.190 nan 0.000 0.451 223 D N 0.037 120.422 120.400 -0.026 0.000 2.144 223 D HA -0.135 4.131 4.640 -0.622 0.000 0.199 223 D C 2.088 178.377 176.300 -0.018 0.000 0.984 223 D CA 1.494 55.487 54.000 -0.013 0.000 0.834 223 D CB -0.083 40.713 40.800 -0.008 0.000 0.955 223 D HN 0.392 nan 8.370 nan 0.000 0.465 224 A N 0.210 123.014 122.820 -0.027 0.000 1.872 224 A HA 0.011 3.958 4.320 -0.622 0.000 0.214 224 A C 2.225 179.790 177.584 -0.031 0.000 1.187 224 A CA 1.619 53.641 52.037 -0.024 0.000 0.614 224 A CB -0.522 18.463 19.000 -0.025 0.000 0.826 224 A HN 0.504 nan 8.150 nan 0.000 0.442 225 I N -5.638 114.904 120.570 -0.047 0.000 4.338 225 I HA 0.563 4.359 4.170 -0.622 0.000 0.329 225 I C 0.610 176.696 176.117 -0.052 0.000 1.378 225 I CA 0.163 61.430 61.300 -0.054 0.000 1.170 225 I CB 0.431 38.381 38.000 -0.083 0.000 1.206 225 I HN 0.502 nan 8.210 nan 0.000 0.432 226 G N 1.549 110.325 108.800 -0.041 0.000 2.907 226 G HA2 0.032 3.619 3.960 -0.622 0.000 0.686 226 G HA3 0.032 3.619 3.960 -0.622 0.000 0.686 226 G C 0.443 175.326 174.900 -0.028 0.000 1.115 226 G CA -0.330 44.754 45.100 -0.026 0.000 0.760 226 G HN 0.542 nan 8.290 nan 0.000 0.620 227 A N 1.227 124.044 122.820 -0.006 0.000 1.978 227 A HA 0.006 3.953 4.320 -0.622 0.000 0.220 227 A C 2.211 179.806 177.584 0.018 0.000 1.170 227 A CA 2.219 54.260 52.037 0.006 0.000 0.636 227 A CB -0.269 18.753 19.000 0.036 0.000 0.810 227 A HN 1.504 nan 8.150 nan 0.000 0.448 228 E N 0.372 120.588 120.200 0.026 0.000 2.472 228 E HA -0.159 3.818 4.350 -0.622 0.000 0.200 228 E C 1.110 177.758 176.600 0.080 0.000 1.046 228 E CA 0.799 57.234 56.400 0.058 0.000 0.871 228 E CB -0.290 29.440 29.700 0.049 0.000 0.806 228 E HN 0.675 nan 8.360 nan 0.000 0.533 229 R N 0.446 120.947 120.500 0.001 0.000 2.577 229 R HA 0.311 4.278 4.340 -0.622 0.000 0.344 229 R C -0.526 175.669 176.300 -0.174 0.000 1.037 229 R CA -0.102 55.934 56.100 -0.107 0.000 1.102 229 R CB 1.459 31.645 30.300 -0.189 0.000 1.313 229 R HN -0.078 nan 8.270 nan 0.000 0.561 230 V N 0.594 120.468 119.914 -0.067 0.000 2.444 230 V HA 0.568 4.314 4.120 -0.622 0.000 0.294 230 V C 0.284 176.248 176.094 -0.216 0.000 1.022 230 V CA -0.841 61.377 62.300 -0.135 0.000 0.850 230 V CB 1.651 33.387 31.823 -0.146 0.000 0.992 230 V HN 0.280 nan 8.190 nan 0.000 0.426 231 G N 3.091 111.645 108.800 -0.410 0.000 2.511 231 G HA2 0.747 4.334 3.960 -0.622 0.000 0.318 231 G HA3 0.747 4.334 3.960 -0.622 0.000 0.318 231 G C -1.450 173.150 174.900 -0.501 0.000 1.210 231 G CA -0.670 43.832 45.100 -0.997 0.000 0.969 231 G HN 0.553 nan 8.290 nan 0.000 0.484 232 V N 0.275 119.978 119.914 -0.352 0.000 2.760 232 V HA 0.568 4.315 4.120 -0.622 0.000 0.309 232 V C -0.232 175.838 176.094 -0.040 0.000 1.077 232 V CA -0.908 61.295 62.300 -0.162 0.000 0.910 232 V CB 2.047 33.766 31.823 -0.174 0.000 1.008 232 V HN 0.815 nan 8.190 nan 0.000 0.424 233 R N 3.534 124.027 120.500 -0.012 0.000 2.393 233 R HA 0.828 4.795 4.340 -0.622 0.000 0.310 233 R C -1.587 174.731 176.300 0.029 0.000 0.968 233 R CA -0.475 55.603 56.100 -0.038 0.000 0.867 233 R CB 1.193 31.374 30.300 -0.199 0.000 1.124 233 R HN 0.698 nan 8.270 nan 0.000 0.450 234 L N 2.193 123.423 121.223 0.011 0.000 2.333 234 L HA 0.723 4.690 4.340 -0.622 0.000 0.263 234 L C -0.672 176.206 176.870 0.014 0.000 1.014 234 L CA -1.144 53.761 54.840 0.109 0.000 0.820 234 L CB 2.313 44.495 42.059 0.205 0.000 1.352 234 L HN 0.736 nan 8.230 nan 0.000 0.421 235 A N 1.635 124.457 122.820 0.003 0.000 2.893 235 A HA 0.579 4.525 4.320 -0.622 0.000 0.333 235 A C -2.287 175.073 177.584 -0.372 0.000 1.152 235 A CA -1.114 50.863 52.037 -0.100 0.000 0.782 235 A CB 0.452 19.459 19.000 0.012 0.000 1.108 235 A HN 0.491 nan 8.150 nan 0.000 0.469 236 P HA -0.109 nan 4.420 nan 0.000 0.215 236 P C 0.995 178.041 177.300 -0.423 0.000 1.153 236 P CA 1.137 63.560 63.100 -1.128 0.000 0.853 236 P CB 0.256 31.687 31.700 -0.447 0.000 0.788 237 L N -2.934 118.198 121.223 -0.151 0.000 2.672 237 L HA 0.171 4.138 4.340 -0.622 0.000 0.236 237 L C 0.961 177.825 176.870 -0.011 0.000 1.092 237 L CA 0.038 54.850 54.840 -0.046 0.000 0.887 237 L CB -0.721 41.350 42.059 0.020 0.000 1.168 237 L HN -0.046 nan 8.230 nan 0.000 0.502 238 T N -2.013 112.538 114.554 -0.004 0.000 2.860 238 T HA 0.227 4.204 4.350 -0.622 0.000 0.299 238 T C 0.853 175.572 174.700 0.032 0.000 1.045 238 T CA 0.321 62.439 62.100 0.031 0.000 1.071 238 T CB 1.336 70.235 68.868 0.051 0.000 0.985 238 T HN 0.252 nan 8.240 nan 0.000 0.537 239 T N -1.204 113.379 114.554 0.048 0.000 3.253 239 T HA 0.141 4.118 4.350 -0.622 0.000 0.299 239 T C 1.326 176.057 174.700 0.052 0.000 0.927 239 T CA -0.354 61.772 62.100 0.044 0.000 0.926 239 T CB -0.177 68.713 68.868 0.037 0.000 1.183 239 T HN 0.340 nan 8.240 nan 0.000 0.557 240 L N 2.539 123.809 121.223 0.079 0.000 2.021 240 L HA 0.031 3.998 4.340 -0.622 0.000 0.215 240 L C 1.430 178.345 176.870 0.076 0.000 1.074 240 L CA 1.871 56.771 54.840 0.100 0.000 0.760 240 L CB -0.714 41.449 42.059 0.173 0.000 0.889 240 L HN 0.237 nan 8.230 nan 0.000 0.433 241 N N -0.021 118.710 118.700 0.051 0.000 2.434 241 N HA 0.144 4.511 4.740 -0.622 0.000 0.196 241 N C 1.162 176.661 175.510 -0.019 0.000 1.183 241 N CA 0.887 53.938 53.050 0.002 0.000 0.849 241 N CB 0.281 38.703 38.487 -0.109 0.000 0.992 241 N HN 0.568 nan 8.380 nan 0.000 0.460 242 G N -0.130 108.673 108.800 0.004 0.000 2.176 242 G HA2 -0.251 3.336 3.960 -0.622 0.000 0.232 242 G HA3 -0.251 3.336 3.960 -0.622 0.000 0.232 242 G C 0.153 175.055 174.900 0.004 0.000 0.986 242 G CA 0.333 45.434 45.100 0.002 0.000 0.643 242 G HN 0.441 nan 8.290 nan 0.000 0.522 243 T N -1.138 113.423 114.554 0.011 0.000 2.758 243 T HA 0.726 4.703 4.350 -0.622 0.000 0.285 243 T C -0.376 174.353 174.700 0.050 0.000 0.981 243 T CA -0.628 61.491 62.100 0.032 0.000 0.965 243 T CB 2.706 71.604 68.868 0.051 0.000 0.927 243 T HN 0.831 nan 8.240 nan 0.000 0.448 244 V N 2.833 122.776 119.914 0.049 0.000 2.656 244 V HA 0.560 4.307 4.120 -0.622 0.000 0.307 244 V C -0.627 175.510 176.094 0.071 0.000 1.051 244 V CA -0.841 61.491 62.300 0.054 0.000 0.893 244 V CB 1.935 33.778 31.823 0.034 0.000 0.999 244 V HN 1.037 nan 8.190 nan 0.000 0.426 245 D N 2.494 122.953 120.400 0.097 0.000 2.248 245 D HA 0.684 4.950 4.640 -0.622 0.000 0.246 245 D C 0.769 177.110 176.300 0.068 0.000 1.027 245 D CA 0.072 54.137 54.000 0.108 0.000 0.853 245 D CB 2.367 43.289 40.800 0.203 0.000 1.243 245 D HN 0.562 nan 8.370 nan 0.000 0.462 246 A N 2.930 125.779 122.820 0.048 0.000 1.968 246 A HA 0.001 3.948 4.320 -0.622 0.000 0.217 246 A C 0.941 178.538 177.584 0.020 0.000 1.169 246 A CA 1.019 53.072 52.037 0.027 0.000 0.638 246 A CB 0.014 19.026 19.000 0.019 0.000 0.812 246 A HN 0.540 nan 8.150 nan 0.000 0.446 247 D N -1.750 118.669 120.400 0.030 0.000 2.656 247 D HA 0.209 4.476 4.640 -0.622 0.000 0.303 247 D C -1.990 174.333 176.300 0.038 0.000 1.199 247 D CA -1.660 52.348 54.000 0.014 0.000 0.797 247 D CB 0.917 41.724 40.800 0.011 0.000 1.170 247 D HN 0.099 nan 8.370 nan 0.000 0.509 248 P HA -0.147 nan 4.420 nan 0.000 0.218 248 P C 1.764 179.102 177.300 0.063 0.000 1.148 248 P CA 0.424 63.618 63.100 0.155 0.000 0.822 248 P CB 0.664 32.397 31.700 0.055 0.000 0.784 249 I N -0.602 119.848 120.570 -0.200 0.000 2.179 249 I HA -0.189 3.608 4.170 -0.622 0.000 0.242 249 I C 2.534 178.669 176.117 0.029 0.000 1.088 249 I CA 1.101 62.206 61.300 -0.325 0.000 1.357 249 I CB -1.744 36.061 38.000 -0.326 0.000 1.051 249 I HN -0.012 nan 8.210 nan 0.000 0.409 250 L N 0.721 121.962 121.223 0.030 0.000 2.005 250 L HA -0.143 3.824 4.340 -0.622 0.000 0.207 250 L C 2.497 179.410 176.870 0.070 0.000 1.072 250 L CA 2.097 56.972 54.840 0.058 0.000 0.744 250 L CB -1.136 40.941 42.059 0.029 0.000 0.895 250 L HN 0.140 nan 8.230 nan 0.000 0.433 251 T N -1.017 113.569 114.554 0.052 0.000 2.684 251 T HA -0.234 3.743 4.350 -0.622 0.000 0.267 251 T C 1.711 176.334 174.700 -0.129 0.000 1.036 251 T CA 2.326 64.394 62.100 -0.053 0.000 1.148 251 T CB -0.522 68.285 68.868 -0.102 0.000 0.863 251 T HN 0.395 nan 8.240 nan 0.000 0.436 252 Y N 1.046 121.434 120.300 0.146 0.000 2.420 252 Y HA 0.019 4.194 4.550 -0.624 0.000 0.292 252 Y C 2.912 178.947 175.900 0.225 0.000 1.119 252 Y CA 0.626 58.850 58.100 0.207 0.000 1.229 252 Y CB -0.563 38.087 38.460 0.317 0.000 1.026 252 Y HN 0.155 nan 8.280 nan 0.000 0.554 253 T N -0.342 114.431 114.554 0.364 0.000 2.857 253 T HA -0.148 3.829 4.350 -0.622 0.000 0.266 253 T C 2.248 177.042 174.700 0.156 0.000 1.048 253 T CA 1.163 63.429 62.100 0.277 0.000 1.139 253 T CB -0.450 68.581 68.868 0.272 0.000 0.874 253 T HN 0.416 nan 8.240 nan 0.000 0.455 254 A N 1.551 124.433 122.820 0.105 0.000 1.902 254 A HA 0.155 4.102 4.320 -0.622 0.000 0.217 254 A C 2.640 180.247 177.584 0.038 0.000 1.181 254 A CA 1.807 53.877 52.037 0.054 0.000 0.623 254 A CB -1.113 17.899 19.000 0.020 0.000 0.818 254 A HN 0.492 nan 8.150 nan 0.000 0.443 255 A N -0.125 122.698 122.820 0.005 0.000 1.902 255 A HA 0.143 4.090 4.320 -0.622 0.000 0.217 255 A C 2.504 180.117 177.584 0.049 0.000 1.181 255 A CA 2.141 54.171 52.037 -0.012 0.000 0.623 255 A CB -1.020 17.916 19.000 -0.108 0.000 0.818 255 A HN 1.074 nan 8.150 nan 0.000 0.443 256 A N -0.182 122.693 122.820 0.092 0.000 1.902 256 A HA 0.148 4.094 4.320 -0.622 0.000 0.217 256 A C 2.488 180.170 177.584 0.164 0.000 1.181 256 A CA 2.119 54.225 52.037 0.115 0.000 0.623 256 A CB -0.956 18.130 19.000 0.144 0.000 0.818 256 A HN 1.061 nan 8.150 nan 0.000 0.443 257 A N -0.432 122.464 122.820 0.127 0.000 1.930 257 A HA 0.011 3.958 4.320 -0.622 0.000 0.217 257 A C 2.196 179.836 177.584 0.092 0.000 1.175 257 A CA 1.382 53.483 52.037 0.107 0.000 0.627 257 A CB -0.565 18.479 19.000 0.074 0.000 0.815 257 A HN 0.657 nan 8.150 nan 0.000 0.443 258 L N -0.506 120.765 121.223 0.080 0.000 2.017 258 L HA -0.117 3.850 4.340 -0.622 0.000 0.208 258 L C 2.278 179.240 176.870 0.152 0.000 1.073 258 L CA 1.438 56.325 54.840 0.077 0.000 0.745 258 L CB -0.237 41.863 42.059 0.068 0.000 0.894 258 L HN 0.397 nan 8.230 nan 0.000 0.432 259 L N -0.018 121.300 121.223 0.159 0.000 2.141 259 L HA -0.225 3.742 4.340 -0.622 0.000 0.209 259 L C 2.449 179.480 176.870 0.267 0.000 1.094 259 L CA 1.366 56.318 54.840 0.186 0.000 0.763 259 L CB -0.882 41.194 42.059 0.027 0.000 0.908 259 L HN 0.490 nan 8.230 nan 0.000 0.437 260 N N 0.857 119.736 118.700 0.297 0.000 2.166 260 N HA -0.244 4.123 4.740 -0.622 0.000 0.186 260 N C 1.913 177.487 175.510 0.108 0.000 1.019 260 N CA 1.204 54.406 53.050 0.254 0.000 0.856 260 N CB 0.128 38.710 38.487 0.158 0.000 0.993 260 N HN 0.301 nan 8.380 nan 0.000 0.426 261 K N -0.224 120.210 120.400 0.056 0.000 2.147 261 K HA -0.143 3.804 4.320 -0.622 0.000 0.205 261 K C 1.362 177.913 176.600 -0.081 0.000 1.049 261 K CA 1.269 57.528 56.287 -0.047 0.000 0.936 261 K CB -0.072 32.358 32.500 -0.117 0.000 0.722 261 K HN 0.349 nan 8.250 nan 0.000 0.446 262 H N -1.121 117.965 119.070 0.026 0.000 2.547 262 H HA 0.096 4.280 4.556 -0.619 0.000 0.272 262 H C 0.792 176.133 175.328 0.022 0.000 0.989 262 H CA 1.070 57.124 56.048 0.010 0.000 1.214 262 H CB 0.356 30.113 29.762 -0.008 0.000 1.389 262 H HN 0.292 nan 8.280 nan 0.000 0.577 263 R N 0.742 121.330 120.500 0.147 0.000 3.651 263 R HA -0.173 3.794 4.340 -0.622 0.000 0.292 263 R C 0.457 176.839 176.300 0.136 0.000 1.161 263 R CA 0.868 57.034 56.100 0.110 0.000 0.787 263 R CB -3.391 26.942 30.300 0.055 0.000 1.249 263 R HN 0.693 nan 8.270 nan 0.000 0.476 264 I N -2.815 117.864 120.570 0.182 0.000 2.872 264 I HA 0.299 4.096 4.170 -0.622 0.000 0.291 264 I C 1.719 177.941 176.117 0.175 0.000 1.216 264 I CA 0.245 61.608 61.300 0.107 0.000 1.424 264 I CB 1.144 39.145 38.000 0.003 0.000 1.351 264 I HN 0.029 nan 8.210 nan 0.000 0.592 265 V N 5.595 125.569 119.914 0.099 0.000 2.515 265 V HA -0.101 3.646 4.120 -0.622 0.000 0.250 265 V C 0.218 176.480 176.094 0.280 0.000 1.058 265 V CA 1.619 64.016 62.300 0.162 0.000 1.064 265 V CB -0.679 31.244 31.823 0.167 0.000 0.675 265 V HN 0.891 nan 8.190 nan 0.000 0.461 266 Y N -1.795 118.586 120.300 0.134 0.000 2.581 266 Y HA 0.672 4.842 4.550 -0.633 0.000 0.337 266 Y C -1.443 174.352 175.900 -0.176 0.000 1.108 266 Y CA -2.627 55.508 58.100 0.059 0.000 1.033 266 Y CB 1.234 39.648 38.460 -0.077 0.000 1.318 266 Y HN -0.095 nan 8.280 nan 0.000 0.459 267 L N 3.555 124.752 121.223 -0.042 0.000 2.356 267 L HA 0.545 4.512 4.340 -0.622 0.000 0.277 267 L C -1.499 175.353 176.870 -0.030 0.000 0.996 267 L CA -0.479 54.177 54.840 -0.307 0.000 0.822 267 L CB 1.454 42.947 42.059 -0.943 0.000 1.256 267 L HN 0.969 nan 8.230 nan 0.000 0.413 268 H N 5.760 124.781 119.070 -0.081 0.000 2.587 268 H HA 0.517 4.709 4.556 -0.607 0.000 0.325 268 H C -1.064 174.120 175.328 -0.241 0.000 1.012 268 H CA -1.095 54.852 56.048 -0.170 0.000 1.213 268 H CB 1.135 30.873 29.762 -0.039 0.000 1.431 268 H HN 0.482 nan 8.280 nan 0.000 0.492 269 I N 4.439 124.904 120.570 -0.175 0.000 2.312 269 I HA 0.185 3.982 4.170 -0.622 0.000 0.290 269 I C 0.385 176.420 176.117 -0.137 0.000 1.008 269 I CA -0.417 60.709 61.300 -0.290 0.000 1.226 269 I CB 0.795 38.382 38.000 -0.688 0.000 1.371 269 I HN 0.653 nan 8.210 nan 0.000 0.468 270 A N 5.659 128.394 122.820 -0.142 0.000 2.527 270 A HA 0.207 4.153 4.320 -0.622 0.000 0.313 270 A C 1.227 178.812 177.584 0.002 0.000 1.410 270 A CA -0.337 51.644 52.037 -0.095 0.000 1.060 270 A CB -0.234 18.696 19.000 -0.117 0.000 1.137 270 A HN 0.838 nan 8.150 nan 0.000 0.542 271 E N 1.842 122.093 120.200 0.085 0.000 2.216 271 E HA 0.062 4.039 4.350 -0.622 0.000 0.192 271 E C -0.212 176.430 176.600 0.070 0.000 0.988 271 E CA 0.835 57.313 56.400 0.130 0.000 0.834 271 E CB 0.225 30.081 29.700 0.260 0.000 0.772 271 E HN 0.465 nan 8.360 nan 0.000 0.479 272 V N 0.812 120.752 119.914 0.043 0.000 2.841 272 V HA 0.254 4.001 4.120 -0.622 0.000 0.310 272 V C -1.321 174.775 176.094 0.003 0.000 1.090 272 V CA -0.999 61.316 62.300 0.024 0.000 0.930 272 V CB 1.981 33.806 31.823 0.002 0.000 1.014 272 V HN -0.017 nan 8.190 nan 0.000 0.425 273 D N 2.197 122.623 120.400 0.044 0.000 2.469 273 D HA 0.498 4.765 4.640 -0.622 0.000 0.251 273 D C -0.035 176.371 176.300 0.177 0.000 1.173 273 D CA 0.001 54.029 54.000 0.046 0.000 0.882 273 D CB 0.890 41.791 40.800 0.169 0.000 1.129 273 D HN 0.495 nan 8.370 nan 0.000 0.549 274 W N 2.026 123.393 121.300 0.112 0.000 2.388 274 W HA -0.363 3.895 4.660 -0.669 0.000 0.302 274 W C 1.167 177.742 176.519 0.094 0.000 1.799 274 W CA 1.216 58.633 57.345 0.120 0.000 1.908 274 W CB -0.981 28.564 29.460 0.142 0.000 0.927 274 W HN 0.408 nan 8.180 nan 0.000 0.459 275 D N -0.358 120.259 120.400 0.361 0.000 2.395 275 D HA 0.060 4.326 4.640 -0.622 0.000 0.213 275 D C -0.193 176.196 176.300 0.148 0.000 1.110 275 D CA 0.499 54.623 54.000 0.205 0.000 0.835 275 D CB -0.439 40.467 40.800 0.177 0.000 0.965 275 D HN 0.054 nan 8.370 nan 0.000 0.505 276 D N 1.219 121.718 120.400 0.165 0.000 2.422 276 D HA 0.273 4.540 4.640 -0.622 0.000 0.227 276 D C -0.538 175.812 176.300 0.083 0.000 1.190 276 D CA -0.307 53.764 54.000 0.117 0.000 0.905 276 D CB 0.228 41.108 40.800 0.133 0.000 1.034 276 D HN -0.084 nan 8.370 nan 0.000 0.507 277 A N 5.350 128.206 122.820 0.060 0.000 3.064 277 A HA 0.396 4.343 4.320 -0.622 0.000 0.339 277 A C -2.203 175.398 177.584 0.028 0.000 1.078 277 A CA -1.055 51.003 52.037 0.035 0.000 0.869 277 A CB 0.201 19.212 19.000 0.019 0.000 1.067 277 A HN 0.425 nan 8.150 nan 0.000 0.480 278 P HA 0.156 nan 4.420 nan 0.000 0.272 278 P C -0.555 176.765 177.300 0.032 0.000 1.223 278 P CA -0.030 63.089 63.100 0.032 0.000 0.784 278 P CB 0.737 32.458 31.700 0.034 0.000 0.923 279 D N 0.791 121.207 120.400 0.027 0.000 2.450 279 D HA 0.068 4.335 4.640 -0.622 0.000 0.247 279 D C -0.496 175.840 176.300 0.060 0.000 1.162 279 D CA 0.532 54.550 54.000 0.029 0.000 0.879 279 D CB 0.047 40.861 40.800 0.022 0.000 1.163 279 D HN 0.121 nan 8.370 nan 0.000 0.472 280 T N 5.849 120.449 114.554 0.078 0.000 3.053 280 T HA 0.334 4.311 4.350 -0.622 0.000 0.363 280 T C -2.380 172.409 174.700 0.147 0.000 1.239 280 T CA -1.260 60.935 62.100 0.159 0.000 1.071 280 T CB 1.202 70.167 68.868 0.161 0.000 1.089 280 T HN 0.318 nan 8.240 nan 0.000 0.527 281 P HA 0.005 nan 4.420 nan 0.000 0.261 281 P C 1.165 178.548 177.300 0.139 0.000 1.173 281 P CA -0.048 63.133 63.100 0.136 0.000 0.760 281 P CB 0.635 32.418 31.700 0.138 0.000 0.783 282 V N 2.757 122.711 119.914 0.068 0.000 2.392 282 V HA -0.264 3.483 4.120 -0.622 0.000 0.249 282 V C 2.269 178.402 176.094 0.066 0.000 1.059 282 V CA 2.571 64.892 62.300 0.034 0.000 1.051 282 V CB -1.249 30.578 31.823 0.008 0.000 0.658 282 V HN 0.720 nan 8.190 nan 0.000 0.455 283 S N 0.220 115.978 115.700 0.096 0.000 2.382 283 S HA -0.251 3.846 4.470 -0.622 0.000 0.228 283 S C 1.965 176.679 174.600 0.190 0.000 1.027 283 S CA 1.685 59.953 58.200 0.112 0.000 0.991 283 S CB -0.717 62.542 63.200 0.100 0.000 0.823 283 S HN 0.525 nan 8.310 nan 0.000 0.469 284 F N 2.970 122.949 119.950 0.048 0.000 2.146 284 F HA 0.176 4.328 4.527 -0.625 0.000 0.298 284 F C 2.099 177.957 175.800 0.097 0.000 1.096 284 F CA 1.013 59.056 58.000 0.071 0.000 1.275 284 F CB -0.627 38.416 39.000 0.071 0.000 1.008 284 F HN 0.094 nan 8.300 nan 0.000 0.480 285 K N 0.023 120.395 120.400 -0.046 0.000 2.063 285 K HA -0.165 3.782 4.320 -0.622 0.000 0.208 285 K C 2.222 178.799 176.600 -0.039 0.000 1.048 285 K CA 1.606 57.821 56.287 -0.120 0.000 0.928 285 K CB -0.219 32.214 32.500 -0.113 0.000 0.713 285 K HN 0.270 nan 8.250 nan 0.000 0.442 286 R N 0.242 120.748 120.500 0.009 0.000 2.115 286 R HA -0.046 3.921 4.340 -0.622 0.000 0.230 286 R C 2.361 178.688 176.300 0.044 0.000 1.111 286 R CA 1.020 57.135 56.100 0.026 0.000 0.976 286 R CB -0.258 30.061 30.300 0.031 0.000 0.870 286 R HN 0.178 nan 8.270 nan 0.000 0.445 287 A N 1.376 124.240 122.820 0.074 0.000 1.898 287 A HA -0.107 3.840 4.320 -0.622 0.000 0.216 287 A C 2.166 179.796 177.584 0.077 0.000 1.181 287 A CA 1.034 53.134 52.037 0.105 0.000 0.620 287 A CB -0.468 18.653 19.000 0.203 0.000 0.819 287 A HN 0.162 nan 8.150 nan 0.000 0.442 288 L N -1.085 120.139 121.223 0.002 0.000 2.083 288 L HA -0.173 3.794 4.340 -0.622 0.000 0.209 288 L C 2.718 179.636 176.870 0.080 0.000 1.083 288 L CA 1.635 56.477 54.840 0.004 0.000 0.752 288 L CB -0.409 41.565 42.059 -0.141 0.000 0.899 288 L HN 0.402 nan 8.230 nan 0.000 0.433 289 R N 0.303 120.843 120.500 0.067 0.000 2.152 289 R HA -0.144 3.822 4.340 -0.622 0.000 0.232 289 R C 1.992 178.319 176.300 0.046 0.000 1.117 289 R CA 1.241 57.384 56.100 0.072 0.000 0.981 289 R CB -0.096 30.234 30.300 0.050 0.000 0.870 289 R HN 0.254 nan 8.270 nan 0.000 0.451 290 E N -0.379 119.849 120.200 0.046 0.000 2.190 290 E HA 0.098 4.075 4.350 -0.622 0.000 0.191 290 E C 1.770 178.394 176.600 0.040 0.000 0.978 290 E CA 1.054 57.473 56.400 0.031 0.000 0.839 290 E CB -0.133 29.588 29.700 0.035 0.000 0.787 290 E HN 0.409 nan 8.360 nan 0.000 0.473 291 A N 0.359 123.226 122.820 0.077 0.000 1.929 291 A HA -0.116 3.831 4.320 -0.622 0.000 0.216 291 A C 0.708 178.371 177.584 0.131 0.000 1.176 291 A CA 0.762 52.859 52.037 0.100 0.000 0.628 291 A CB -0.197 18.880 19.000 0.128 0.000 0.816 291 A HN 0.235 nan 8.150 nan 0.000 0.444 292 Y N 0.105 120.419 120.300 0.023 0.000 2.331 292 Y HA 0.487 4.668 4.550 -0.616 0.000 0.334 292 Y C 0.314 176.223 175.900 0.015 0.000 0.960 292 Y CA -0.876 57.236 58.100 0.019 0.000 1.130 292 Y CB 1.356 39.827 38.460 0.018 0.000 1.164 292 Y HN 0.235 nan 8.280 nan 0.000 0.458 293 Q N 4.240 123.611 119.800 -0.714 0.000 2.188 293 Q HA 0.286 4.253 4.340 -0.622 0.000 0.212 293 Q C 0.644 176.311 176.000 -0.555 0.000 0.846 293 Q CA -0.043 55.470 55.803 -0.483 0.000 0.989 293 Q CB 1.209 29.800 28.738 -0.244 0.000 1.114 293 Q HN 0.927 nan 8.270 nan 0.000 0.488 294 G N 0.247 108.396 108.800 -1.085 0.000 2.695 294 G HA2 0.332 3.919 3.960 -0.622 0.000 0.213 294 G HA3 0.332 3.919 3.960 -0.622 0.000 0.213 294 G C -0.369 174.513 174.900 -0.030 0.000 1.406 294 G CA -0.437 44.407 45.100 -0.426 0.000 1.049 294 G HN 0.054 nan 8.290 nan 0.000 0.573 295 V N 0.644 120.675 119.914 0.195 0.000 2.470 295 V HA 0.258 4.005 4.120 -0.622 0.000 0.276 295 V C -0.247 175.996 176.094 0.247 0.000 1.040 295 V CA -0.231 62.161 62.300 0.154 0.000 1.008 295 V CB 0.919 32.790 31.823 0.080 0.000 0.990 295 V HN 0.419 nan 8.190 nan 0.000 0.477 296 L N 7.952 129.256 121.223 0.134 0.000 2.287 296 L HA 0.615 4.582 4.340 -0.622 0.000 0.287 296 L C -0.383 176.449 176.870 -0.064 0.000 1.022 296 L CA 0.229 55.120 54.840 0.086 0.000 0.814 296 L CB 1.044 43.201 42.059 0.163 0.000 1.217 296 L HN 0.496 nan 8.230 nan 0.000 0.420 297 I N 5.166 125.603 120.570 -0.222 0.000 2.474 297 I HA 0.372 4.169 4.170 -0.622 0.000 0.294 297 I C -1.155 174.766 176.117 -0.325 0.000 1.005 297 I CA -0.713 60.374 61.300 -0.354 0.000 1.113 297 I CB 1.579 39.134 38.000 -0.741 0.000 1.289 297 I HN 0.482 nan 8.210 nan 0.000 0.436 298 Y N 3.500 123.627 120.300 -0.288 0.000 2.462 298 Y HA 0.768 4.946 4.550 -0.619 0.000 0.346 298 Y C 0.006 175.760 175.900 -0.244 0.000 0.976 298 Y CA -0.739 57.258 58.100 -0.170 0.000 1.044 298 Y CB 2.334 40.685 38.460 -0.181 0.000 1.230 298 Y HN 0.613 nan 8.280 nan 0.000 0.455 299 A N 1.475 124.389 122.820 0.157 0.000 2.486 299 A HA 0.858 4.805 4.320 -0.622 0.000 0.300 299 A C -0.501 177.213 177.584 0.216 0.000 1.048 299 A CA -0.282 51.822 52.037 0.113 0.000 0.696 299 A CB 1.508 20.587 19.000 0.133 0.000 1.278 299 A HN 1.352 nan 8.150 nan 0.000 0.405 300 G N 1.700 110.635 108.800 0.225 0.000 2.362 300 G HA2 0.413 4.000 3.960 -0.622 0.000 0.189 300 G HA3 0.413 4.000 3.960 -0.622 0.000 0.189 300 G C -0.064 174.811 174.900 -0.042 0.000 1.374 300 G CA -0.413 44.736 45.100 0.083 0.000 1.140 300 G HN 1.389 nan 8.290 nan 0.000 0.611 301 R N -0.953 119.525 120.500 -0.037 0.000 3.627 301 R HA -0.198 3.769 4.340 -0.622 0.000 0.281 301 R C -0.096 176.103 176.300 -0.169 0.000 1.140 301 R CA 0.976 57.028 56.100 -0.080 0.000 0.761 301 R CB -2.408 27.830 30.300 -0.104 0.000 1.181 301 R HN 0.677 nan 8.270 nan 0.000 0.472 302 Y N 1.045 121.286 120.300 -0.099 0.000 2.301 302 Y HA 0.246 4.420 4.550 -0.627 0.000 0.325 302 Y C 1.522 177.489 175.900 0.111 0.000 1.203 302 Y CA -0.091 57.939 58.100 -0.116 0.000 1.255 302 Y CB 0.915 39.117 38.460 -0.430 0.000 1.232 302 Y HN 0.272 nan 8.280 nan 0.000 0.501 303 N N 0.167 119.056 118.700 0.315 0.000 2.701 303 N HA 0.528 4.895 4.740 -0.622 0.000 0.290 303 N C 0.294 176.026 175.510 0.370 0.000 1.338 303 N CA -0.357 52.892 53.050 0.332 0.000 0.799 303 N CB 0.470 39.041 38.487 0.139 0.000 1.491 303 N HN 0.544 nan 8.380 nan 0.000 0.540 304 A N -0.236 122.703 122.820 0.198 0.000 1.883 304 A HA -0.240 3.707 4.320 -0.622 0.000 0.217 304 A C 1.891 179.550 177.584 0.125 0.000 1.186 304 A CA 2.081 54.199 52.037 0.136 0.000 0.624 304 A CB -1.153 17.864 19.000 0.030 0.000 0.822 304 A HN 0.889 nan 8.150 nan 0.000 0.444 305 E N -0.135 120.119 120.200 0.090 0.000 2.051 305 E HA -0.216 3.761 4.350 -0.622 0.000 0.192 305 E C 1.968 178.615 176.600 0.079 0.000 0.991 305 E CA 1.477 57.914 56.400 0.063 0.000 0.799 305 E CB -0.133 29.589 29.700 0.037 0.000 0.748 305 E HN 0.624 nan 8.360 nan 0.000 0.449 306 K N 0.081 120.545 120.400 0.107 0.000 2.097 306 K HA -0.078 3.869 4.320 -0.622 0.000 0.205 306 K C 2.145 178.889 176.600 0.240 0.000 1.050 306 K CA 0.915 57.277 56.287 0.126 0.000 0.938 306 K CB -0.078 32.447 32.500 0.042 0.000 0.718 306 K HN 0.150 nan 8.250 nan 0.000 0.442 307 A N 1.526 124.505 122.820 0.264 0.000 1.873 307 A HA -0.216 3.731 4.320 -0.622 0.000 0.215 307 A C 2.109 179.702 177.584 0.015 0.000 1.186 307 A CA 1.759 53.849 52.037 0.089 0.000 0.616 307 A CB -0.430 18.667 19.000 0.161 0.000 0.823 307 A HN 0.270 nan 8.150 nan 0.000 0.442 308 E N -0.387 119.841 120.200 0.047 0.000 2.077 308 E HA -0.249 3.727 4.350 -0.622 0.000 0.193 308 E C 2.131 178.732 176.600 0.001 0.000 0.989 308 E CA 1.855 58.261 56.400 0.011 0.000 0.800 308 E CB -0.285 29.431 29.700 0.026 0.000 0.746 308 E HN 0.557 nan 8.360 nan 0.000 0.452 309 Q N -0.030 119.781 119.800 0.018 0.000 2.084 309 Q HA -0.025 3.942 4.340 -0.622 0.000 0.202 309 Q C 1.987 177.979 176.000 -0.012 0.000 0.978 309 Q CA 2.088 57.894 55.803 0.005 0.000 0.844 309 Q CB -0.688 28.058 28.738 0.013 0.000 0.898 309 Q HN 0.343 nan 8.270 nan 0.000 0.426 310 A N -0.008 122.807 122.820 -0.008 0.000 1.902 310 A HA -0.148 3.799 4.320 -0.622 0.000 0.217 310 A C 2.111 179.645 177.584 -0.082 0.000 1.181 310 A CA 1.535 53.537 52.037 -0.059 0.000 0.623 310 A CB -0.697 18.255 19.000 -0.080 0.000 0.818 310 A HN 0.472 nan 8.150 nan 0.000 0.443 311 I N -0.133 120.391 120.570 -0.077 0.000 2.233 311 I HA -0.206 3.591 4.170 -0.622 0.000 0.243 311 I C 1.854 177.943 176.117 -0.046 0.000 1.093 311 I CA 1.059 62.316 61.300 -0.070 0.000 1.380 311 I CB -0.416 37.538 38.000 -0.077 0.000 1.067 311 I HN 0.265 nan 8.210 nan 0.000 0.413 312 N N 0.677 119.356 118.700 -0.035 0.000 2.381 312 N HA -0.140 4.226 4.740 -0.622 0.000 0.182 312 N C 1.048 176.544 175.510 -0.024 0.000 1.025 312 N CA 1.061 54.096 53.050 -0.025 0.000 0.888 312 N CB -0.320 38.157 38.487 -0.017 0.000 0.965 312 N HN 0.316 nan 8.380 nan 0.000 0.438 313 D N -0.316 120.067 120.400 -0.029 0.000 2.349 313 D HA 0.110 4.377 4.640 -0.622 0.000 0.224 313 D C 1.054 177.337 176.300 -0.029 0.000 1.029 313 D CA 0.331 54.314 54.000 -0.028 0.000 0.879 313 D CB -0.121 40.660 40.800 -0.033 0.000 0.906 313 D HN 0.297 nan 8.370 nan 0.000 0.528 314 G N 0.751 109.532 108.800 -0.032 0.000 2.147 314 G HA2 -0.291 3.296 3.960 -0.622 0.000 0.244 314 G HA3 -0.291 3.296 3.960 -0.622 0.000 0.244 314 G C 0.953 175.838 174.900 -0.025 0.000 1.005 314 G CA 0.438 45.523 45.100 -0.025 0.000 0.713 314 G HN 0.408 nan 8.290 nan 0.000 0.515 315 L N -1.053 120.140 121.223 -0.050 0.000 2.298 315 L HA 0.589 4.556 4.340 -0.622 0.000 0.209 315 L C 1.467 178.328 176.870 -0.015 0.000 1.084 315 L CA 1.129 55.928 54.840 -0.068 0.000 0.816 315 L CB -0.035 41.920 42.059 -0.173 0.000 0.967 315 L HN 0.576 nan 8.230 nan 0.000 0.460 316 A N -0.996 121.804 122.820 -0.034 0.000 2.539 316 A HA 0.453 4.399 4.320 -0.622 0.000 0.296 316 A C -0.608 176.958 177.584 -0.029 0.000 1.073 316 A CA -0.559 51.496 52.037 0.030 0.000 0.700 316 A CB 1.341 20.334 19.000 -0.012 0.000 1.296 316 A HN -0.015 nan 8.150 nan 0.000 0.405 317 D N 0.218 120.598 120.400 -0.033 0.000 2.379 317 D HA 0.200 4.467 4.640 -0.622 0.000 0.218 317 D C 0.152 176.378 176.300 -0.122 0.000 1.006 317 D CA 1.292 55.251 54.000 -0.068 0.000 0.893 317 D CB 0.310 41.080 40.800 -0.050 0.000 1.019 317 D HN 0.576 nan 8.370 nan 0.000 0.503 318 M N 0.514 120.014 119.600 -0.167 0.000 2.593 318 M HA 0.399 4.506 4.480 -0.622 0.000 0.290 318 M C -1.366 174.753 176.300 -0.302 0.000 1.244 318 M CA -0.729 54.431 55.300 -0.234 0.000 0.857 318 M CB 3.490 35.916 32.600 -0.289 0.000 1.738 318 M HN -0.328 nan 8.290 nan 0.000 0.461 319 I N 1.099 121.467 120.570 -0.338 0.000 2.533 319 I HA 0.518 4.315 4.170 -0.622 0.000 0.290 319 I C 0.074 175.903 176.117 -0.479 0.000 1.056 319 I CA -0.355 60.623 61.300 -0.536 0.000 1.057 319 I CB 1.737 39.302 38.000 -0.725 0.000 1.240 319 I HN 0.812 nan 8.210 nan 0.000 0.423 320 G N 5.201 113.708 108.800 -0.489 0.000 2.367 320 G HA2 0.650 4.237 3.960 -0.622 0.000 0.314 320 G HA3 0.650 4.237 3.960 -0.622 0.000 0.314 320 G C -1.399 173.279 174.900 -0.368 0.000 1.130 320 G CA -0.225 44.725 45.100 -0.249 0.000 0.864 320 G HN 0.328 nan 8.290 nan 0.000 0.486 321 F N 1.412 121.409 119.950 0.078 0.000 2.496 321 F HA 0.450 4.602 4.527 -0.624 0.000 0.341 321 F C 1.089 176.976 175.800 0.144 0.000 1.134 321 F CA -0.492 57.556 58.000 0.079 0.000 0.968 321 F CB 2.357 41.342 39.000 -0.026 0.000 1.205 321 F HN 0.619 nan 8.300 nan 0.000 0.436 322 G N 2.575 111.488 108.800 0.188 0.000 2.670 322 G HA2 -0.024 3.563 3.960 -0.622 0.000 0.219 322 G HA3 -0.024 3.563 3.960 -0.622 0.000 0.219 322 G C 1.526 176.460 174.900 0.057 0.000 1.342 322 G CA -0.025 45.134 45.100 0.099 0.000 0.902 322 G HN 0.511 nan 8.290 nan 0.000 0.553 323 R N 0.954 121.423 120.500 -0.053 0.000 2.103 323 R HA -0.090 3.877 4.340 -0.622 0.000 0.242 323 R C -0.112 176.179 176.300 -0.015 0.000 1.142 323 R CA 1.858 57.870 56.100 -0.148 0.000 0.960 323 R CB -0.983 29.215 30.300 -0.170 0.000 0.858 323 R HN 0.332 nan 8.270 nan 0.000 0.439 324 P HA -0.136 nan 4.420 nan 0.000 0.218 324 P C 0.744 178.031 177.300 -0.021 0.000 1.149 324 P CA 1.055 64.166 63.100 0.018 0.000 0.817 324 P CB 0.032 31.742 31.700 0.017 0.000 0.785 325 F N -0.753 119.183 119.950 -0.024 0.000 2.325 325 F HA -0.034 4.120 4.527 -0.620 0.000 0.299 325 F C 2.067 177.807 175.800 -0.100 0.000 1.090 325 F CA 0.636 58.605 58.000 -0.053 0.000 1.392 325 F CB -0.788 38.202 39.000 -0.017 0.000 1.053 325 F HN -0.164 nan 8.300 nan 0.000 0.521 326 I N -0.698 119.920 120.570 0.081 0.000 2.179 326 I HA -0.293 3.504 4.170 -0.622 0.000 0.242 326 I C 2.360 178.237 176.117 -0.399 0.000 1.088 326 I CA 1.528 62.801 61.300 -0.044 0.000 1.357 326 I CB -0.641 37.290 38.000 -0.115 0.000 1.051 326 I HN 0.060 nan 8.210 nan 0.000 0.409 327 A N -0.086 122.437 122.820 -0.495 0.000 2.238 327 A HA 0.099 4.046 4.320 -0.622 0.000 0.210 327 A C 0.249 177.648 177.584 -0.309 0.000 1.179 327 A CA 0.282 51.784 52.037 -0.892 0.000 0.827 327 A CB -0.379 18.361 19.000 -0.433 0.000 0.856 327 A HN 0.440 nan 8.150 nan 0.000 0.488 328 N N 0.115 118.745 118.700 -0.116 0.000 2.664 328 N HA 0.268 4.635 4.740 -0.622 0.000 0.257 328 N C -2.399 173.155 175.510 0.073 0.000 1.108 328 N CA -1.298 51.745 53.050 -0.011 0.000 0.822 328 N CB 2.048 40.489 38.487 -0.077 0.000 1.199 328 N HN -0.007 nan 8.380 nan 0.000 0.529 329 P HA -0.144 nan 4.420 nan 0.000 0.220 329 P C -0.136 177.298 177.300 0.223 0.000 1.148 329 P CA 1.379 64.601 63.100 0.204 0.000 0.803 329 P CB 0.191 31.985 31.700 0.156 0.000 0.782 330 D N -0.511 119.967 120.400 0.131 0.000 2.722 330 D HA 0.021 4.288 4.640 -0.622 0.000 0.239 330 D C 1.469 177.767 176.300 -0.004 0.000 1.249 330 D CA -0.635 53.427 54.000 0.104 0.000 0.830 330 D CB -0.617 40.254 40.800 0.119 0.000 1.025 330 D HN -0.015 nan 8.370 nan 0.000 0.486 331 L N 0.846 121.959 121.223 -0.184 0.000 2.013 331 L HA -0.069 3.898 4.340 -0.622 0.000 0.212 331 L C -0.844 175.824 176.870 -0.337 0.000 1.073 331 L CA 2.210 56.782 54.840 -0.447 0.000 0.753 331 L CB -1.238 40.160 42.059 -1.102 0.000 0.890 331 L HN 0.029 nan 8.230 nan 0.000 0.432 332 P HA -0.204 nan 4.420 nan 0.000 0.215 332 P C 1.458 178.829 177.300 0.118 0.000 1.157 332 P CA 1.579 64.707 63.100 0.046 0.000 0.868 332 P CB 0.031 31.847 31.700 0.193 0.000 0.788 333 E N -0.055 120.181 120.200 0.059 0.000 2.085 333 E HA -0.209 3.768 4.350 -0.622 0.000 0.194 333 E C 2.060 178.656 176.600 -0.007 0.000 0.994 333 E CA 1.443 57.873 56.400 0.049 0.000 0.801 333 E CB -0.398 29.378 29.700 0.126 0.000 0.743 333 E HN 0.071 nan 8.360 nan 0.000 0.453 334 R N -0.212 120.285 120.500 -0.005 0.000 2.075 334 R HA -0.063 3.904 4.340 -0.622 0.000 0.232 334 R C 2.587 178.780 176.300 -0.179 0.000 1.126 334 R CA 1.393 57.451 56.100 -0.070 0.000 0.963 334 R CB -0.452 29.819 30.300 -0.049 0.000 0.858 334 R HN 0.271 nan 8.270 nan 0.000 0.435 335 L N 0.119 121.251 121.223 -0.152 0.000 2.083 335 L HA -0.153 3.814 4.340 -0.622 0.000 0.209 335 L C 2.787 179.609 176.870 -0.080 0.000 1.083 335 L CA 1.297 56.061 54.840 -0.126 0.000 0.752 335 L CB -0.384 41.577 42.059 -0.163 0.000 0.899 335 L HN 0.163 nan 8.230 nan 0.000 0.433 336 R N -0.687 119.730 120.500 -0.138 0.000 2.075 336 R HA -0.155 3.812 4.340 -0.622 0.000 0.232 336 R C 2.086 178.076 176.300 -0.515 0.000 1.126 336 R CA 1.484 57.325 56.100 -0.431 0.000 0.963 336 R CB -0.065 29.637 30.300 -0.996 0.000 0.858 336 R HN 0.392 nan 8.270 nan 0.000 0.435 337 H N -1.872 116.865 119.070 -0.555 0.000 2.562 337 H HA 0.241 4.424 4.556 -0.623 0.000 0.267 337 H C 0.836 175.822 175.328 -0.569 0.000 0.959 337 H CA 0.865 56.486 56.048 -0.711 0.000 1.204 337 H CB 1.039 29.922 29.762 -1.466 0.000 1.430 337 H HN 0.512 nan 8.280 nan 0.000 0.545 338 G N -0.120 108.481 108.800 -0.332 0.000 2.149 338 G HA2 -0.302 3.285 3.960 -0.622 0.000 0.235 338 G HA3 -0.302 3.285 3.960 -0.622 0.000 0.235 338 G C -0.289 174.525 174.900 -0.143 0.000 1.018 338 G CA -0.285 44.703 45.100 -0.188 0.000 0.728 338 G HN 0.455 nan 8.290 nan 0.000 0.508 339 Y N 0.937 121.095 120.300 -0.238 0.000 2.397 339 Y HA 0.338 4.514 4.550 -0.623 0.000 0.335 339 Y C -0.947 174.746 175.900 -0.344 0.000 1.213 339 Y CA -1.696 56.106 58.100 -0.495 0.000 1.391 339 Y CB 0.627 38.479 38.460 -1.014 0.000 1.293 339 Y HN 0.089 nan 8.280 nan 0.000 0.557 340 P HA 0.050 nan 4.420 nan 0.000 0.271 340 P C -0.992 176.308 177.300 -0.001 0.000 1.216 340 P CA 0.143 63.237 63.100 -0.009 0.000 0.776 340 P CB 0.935 32.671 31.700 0.061 0.000 0.881 341 L N 1.907 123.135 121.223 0.008 0.000 2.289 341 L HA 0.495 4.461 4.340 -0.622 0.000 0.285 341 L C 1.069 177.969 176.870 0.051 0.000 1.049 341 L CA -0.967 53.880 54.840 0.013 0.000 0.804 341 L CB 1.131 43.181 42.059 -0.016 0.000 1.195 341 L HN 0.411 nan 8.230 nan 0.000 0.428 342 A N 3.423 126.286 122.820 0.072 0.000 2.366 342 A HA 0.356 4.303 4.320 -0.622 0.000 0.249 342 A C -0.031 177.599 177.584 0.077 0.000 1.084 342 A CA -0.341 51.755 52.037 0.099 0.000 0.794 342 A CB 0.345 19.436 19.000 0.152 0.000 1.034 342 A HN 0.689 nan 8.150 nan 0.000 0.491 343 E N 1.065 121.322 120.200 0.095 0.000 2.202 343 E HA 0.252 4.228 4.350 -0.622 0.000 0.272 343 E C -0.385 176.283 176.600 0.114 0.000 0.951 343 E CA -0.458 55.990 56.400 0.080 0.000 0.813 343 E CB 1.269 30.988 29.700 0.031 0.000 1.151 343 E HN 0.842 nan 8.360 nan 0.000 0.398 344 H N -0.609 118.496 119.070 0.058 0.000 2.547 344 H HA 0.310 4.500 4.556 -0.611 0.000 0.362 344 H C -0.494 174.944 175.328 0.184 0.000 1.181 344 H CA -0.533 55.582 56.048 0.112 0.000 1.376 344 H CB 0.548 30.319 29.762 0.014 0.000 1.488 344 H HN 0.029 nan 8.280 nan 0.000 0.583 345 V N 4.278 124.333 119.914 0.236 0.000 2.333 345 V HA 0.101 3.848 4.120 -0.622 0.000 0.274 345 V C -1.458 174.741 176.094 0.174 0.000 1.028 345 V CA -1.415 60.947 62.300 0.104 0.000 0.851 345 V CB 1.112 33.007 31.823 0.121 0.000 1.000 345 V HN 0.666 nan 8.190 nan 0.000 0.456 346 P HA -0.183 nan 4.420 nan 0.000 0.216 346 P C 1.562 178.953 177.300 0.152 0.000 1.150 346 P CA 1.645 64.872 63.100 0.212 0.000 0.843 346 P CB 0.276 32.069 31.700 0.155 0.000 0.787 347 A N -0.821 122.062 122.820 0.104 0.000 2.125 347 A HA -0.121 3.826 4.320 -0.622 0.000 0.219 347 A C 1.746 179.378 177.584 0.080 0.000 1.156 347 A CA 2.029 54.120 52.037 0.090 0.000 0.671 347 A CB -1.496 17.540 19.000 0.060 0.000 0.794 347 A HN 0.357 nan 8.150 nan 0.000 0.459 348 T N -3.243 111.354 114.554 0.072 0.000 3.174 348 T HA 0.433 4.409 4.350 -0.622 0.000 0.269 348 T C 1.249 175.945 174.700 -0.006 0.000 1.017 348 T CA -0.109 62.015 62.100 0.040 0.000 0.899 348 T CB -0.162 68.725 68.868 0.031 0.000 1.077 348 T HN 0.237 nan 8.240 nan 0.000 0.552 349 L N -0.249 120.921 121.223 -0.088 0.000 2.093 349 L HA 0.263 4.230 4.340 -0.622 0.000 0.208 349 L C 0.102 176.634 176.870 -0.564 0.000 1.085 349 L CA 1.095 55.696 54.840 -0.397 0.000 0.755 349 L CB -0.150 41.493 42.059 -0.693 0.000 0.904 349 L HN 0.314 nan 8.230 nan 0.000 0.435 350 F N -0.836 119.187 119.950 0.122 0.000 2.520 350 F HA 0.606 4.731 4.527 -0.671 0.000 0.322 350 F C 0.829 176.676 175.800 0.078 0.000 1.103 350 F CA -0.580 57.479 58.000 0.098 0.000 0.926 350 F CB 1.434 40.378 39.000 -0.094 0.000 1.154 350 F HN 0.050 nan 8.300 nan 0.000 0.453 351 G N 1.116 110.124 108.800 0.346 0.000 2.782 351 G HA2 0.379 3.965 3.960 -0.622 0.000 0.228 351 G HA3 0.379 3.965 3.960 -0.622 0.000 0.228 351 G C 0.087 174.954 174.900 -0.054 0.000 1.372 351 G CA -0.236 44.940 45.100 0.126 0.000 0.862 351 G HN 1.983 nan 8.290 nan 0.000 0.547 352 G N -1.779 106.893 108.800 -0.214 0.000 2.584 352 G HA2 0.488 4.075 3.960 -0.622 0.000 0.229 352 G HA3 0.488 4.075 3.960 -0.622 0.000 0.229 352 G C 1.233 176.046 174.900 -0.145 0.000 1.320 352 G CA 1.066 46.071 45.100 -0.158 0.000 0.891 352 G HN 2.671 nan 8.290 nan 0.000 0.573 353 G N -2.239 106.499 108.800 -0.104 0.000 3.356 353 G HA2 0.604 4.191 3.960 -0.622 0.000 0.178 353 G HA3 0.604 4.191 3.960 -0.622 0.000 0.178 353 G C 0.740 175.597 174.900 -0.072 0.000 1.130 353 G CA 0.882 45.930 45.100 -0.088 0.000 0.800 353 G HN 0.715 nan 8.290 nan 0.000 0.669 354 E N 0.355 120.521 120.200 -0.056 0.000 2.204 354 E HA -0.031 3.945 4.350 -0.622 0.000 0.194 354 E C 0.316 176.885 176.600 -0.051 0.000 0.989 354 E CA 0.503 56.878 56.400 -0.042 0.000 0.824 354 E CB 0.002 29.687 29.700 -0.025 0.000 0.756 354 E HN 0.188 nan 8.360 nan 0.000 0.477 355 K N 0.366 120.727 120.400 -0.065 0.000 2.412 355 K HA 0.095 4.042 4.320 -0.622 0.000 0.284 355 K C 0.690 177.234 176.600 -0.093 0.000 1.046 355 K CA 0.598 56.832 56.287 -0.089 0.000 0.999 355 K CB 0.659 33.111 32.500 -0.079 0.000 0.941 355 K HN 0.244 nan 8.250 nan 0.000 0.474 356 G N 2.322 111.023 108.800 -0.164 0.000 2.159 356 G HA2 -0.255 3.331 3.960 -0.622 0.000 0.256 356 G HA3 -0.255 3.331 3.960 -0.622 0.000 0.256 356 G C 0.212 175.186 174.900 0.123 0.000 0.977 356 G CA 0.416 45.451 45.100 -0.108 0.000 0.652 356 G HN 0.566 nan 8.290 nan 0.000 0.531 357 L N -0.652 120.605 121.223 0.057 0.000 2.738 357 L HA 0.440 4.407 4.340 -0.622 0.000 0.175 357 L C 2.403 179.407 176.870 0.224 0.000 1.125 357 L CA 2.351 57.225 54.840 0.056 0.000 0.857 357 L CB 0.131 42.112 42.059 -0.129 0.000 1.300 357 L HN 0.419 nan 8.230 nan 0.000 0.499 358 T N -3.681 110.955 114.554 0.137 0.000 3.044 358 T HA 0.165 4.142 4.350 -0.622 0.000 0.260 358 T C 0.484 175.255 174.700 0.117 0.000 1.019 358 T CA 0.351 62.552 62.100 0.168 0.000 0.921 358 T CB -0.300 68.638 68.868 0.116 0.000 1.053 358 T HN 0.422 nan 8.240 nan 0.000 0.533 359 D N -0.162 120.266 120.400 0.047 0.000 2.424 359 D HA 0.076 4.343 4.640 -0.622 0.000 0.220 359 D C -0.493 175.783 176.300 -0.041 0.000 1.150 359 D CA -0.725 53.264 54.000 -0.019 0.000 0.831 359 D CB -0.791 39.959 40.800 -0.083 0.000 0.981 359 D HN 0.431 nan 8.370 nan 0.000 0.500 360 Y N 2.202 122.541 120.300 0.066 0.000 2.393 360 Y HA 0.285 4.461 4.550 -0.622 0.000 0.338 360 Y C -1.609 174.329 175.900 0.064 0.000 1.029 360 Y CA -1.829 56.313 58.100 0.071 0.000 1.239 360 Y CB 0.820 39.340 38.460 0.100 0.000 1.170 360 Y HN -0.029 nan 8.280 nan 0.000 0.515 361 P HA 0.099 nan 4.420 nan 0.000 0.276 361 P C -0.353 177.021 177.300 0.122 0.000 1.252 361 P CA -0.484 62.683 63.100 0.112 0.000 0.802 361 P CB 1.041 32.772 31.700 0.052 0.000 1.035 362 T N -1.439 113.167 114.554 0.087 0.000 2.828 362 T HA 0.144 4.120 4.350 -0.622 0.000 0.290 362 T C 0.056 174.802 174.700 0.077 0.000 1.019 362 T CA -0.400 61.758 62.100 0.096 0.000 1.031 362 T CB -0.006 68.907 68.868 0.075 0.000 1.001 362 T HN 0.323 nan 8.240 nan 0.000 0.531 363 Y N 1.156 121.433 120.300 -0.038 0.000 2.511 363 Y HA 0.399 4.576 4.550 -0.623 0.000 0.332 363 Y C 0.255 176.047 175.900 -0.180 0.000 1.177 363 Y CA 0.572 58.596 58.100 -0.127 0.000 1.422 363 Y CB -0.329 38.001 38.460 -0.216 0.000 1.271 363 Y HN 0.985 nan 8.280 nan 0.000 0.550 364 Q N 5.017 124.245 119.800 -0.953 0.000 2.295 364 Q HA 0.758 4.725 4.340 -0.622 0.000 0.259 364 Q C -0.539 174.896 176.000 -0.942 0.000 0.966 364 Q CA -0.457 54.910 55.803 -0.727 0.000 0.763 364 Q CB 0.834 29.358 28.738 -0.356 0.000 1.283 364 Q HN 1.213 nan 8.270 nan 0.000 0.445 365 A N 0.000 122.323 122.820 -0.828 0.000 2.254 365 A HA 0.000 3.947 4.320 -0.622 0.000 0.244 365 A CA 0.000 51.738 52.037 -0.498 0.000 0.836 365 A CB 0.000 18.863 19.000 -0.228 0.000 0.831 365 A HN 0.000 nan 8.150 nan 0.000 0.486