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 2g4o_1_C DATA FIRST_RESID 1 DATA SEQUENCE SKLAIIAGDG IGPEVTAEAV KVLDAVVPGV QKTSYDLGAR RFHATGEVLP DATA SEQUENCE DSVVAELRNH DAILLGAIGD PSVPSGVLER GLLLRLRFEL DHHINLRPAR DATA SEQUENCE LYPGVASPLS GNPGIDFVVV REGTEGPYTG NGGAIRVGTP NEVATEVSVN DATA SEQUENCE TAFGVRRVVA DAFERARRRR KHLTLVHKTN VLTFAGGLWL RTVDEVGECY DATA SEQUENCE PDVEVAYQHV DAATIHMITD PGRFDVIVTD NLFGDIITDL AAAVCGGIGL DATA SEQUENCE AASGNIDATR ANPSMFEPVH GSAPDIAGQG IADPTAAIMS VALLLSHLGE DATA SEQUENCE HDAAARVDRA VEAHLATRGS ERLATSDVGE RIAAAL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.629 174.600 0.048 0.000 1.055 1 S CA 0.000 58.214 58.200 0.024 0.000 1.107 1 S CB 0.000 63.209 63.200 0.015 0.000 0.593 2 K N 1.484 121.926 120.400 0.069 0.000 2.367 2 K HA 0.606 4.926 4.320 -0.000 0.000 0.263 2 K C -1.570 175.167 176.600 0.229 0.000 1.000 2 K CA -0.366 56.000 56.287 0.131 0.000 0.891 2 K CB 1.820 34.351 32.500 0.052 0.000 1.117 2 K HN 0.386 nan 8.250 nan 0.000 0.443 3 L N 2.410 123.771 121.223 0.229 0.000 2.307 3 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 3 L C -0.955 175.988 176.870 0.122 0.000 1.023 3 L CA -0.222 54.722 54.840 0.173 0.000 0.810 3 L CB 1.582 43.699 42.059 0.096 0.000 1.231 3 L HN 0.691 nan 8.230 nan 0.000 0.423 4 A N 6.437 129.240 122.820 -0.028 0.000 2.292 4 A HA 0.740 5.060 4.320 -0.000 0.000 0.319 4 A C -0.713 176.883 177.584 0.020 0.000 1.206 4 A CA -0.454 51.497 52.037 -0.143 0.000 0.835 4 A CB 0.286 19.045 19.000 -0.401 0.000 1.164 4 A HN 0.680 nan 8.150 nan 0.000 0.505 5 I N 3.075 123.703 120.570 0.097 0.000 2.389 5 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 5 I C -0.827 175.365 176.117 0.124 0.000 0.999 5 I CA -0.192 61.157 61.300 0.081 0.000 1.129 5 I CB 1.630 39.660 38.000 0.051 0.000 1.288 5 I HN 0.495 nan 8.210 nan 0.000 0.444 6 I N 5.863 126.479 120.570 0.076 0.000 2.503 6 I HA 0.311 4.481 4.170 -0.000 0.000 0.277 6 I C 1.194 177.338 176.117 0.044 0.000 1.078 6 I CA -0.088 61.255 61.300 0.071 0.000 1.184 6 I CB 1.536 39.554 38.000 0.030 0.000 1.353 6 I HN 0.718 nan 8.210 nan 0.000 0.490 7 A N 4.255 127.104 122.820 0.048 0.000 1.969 7 A HA 0.337 4.657 4.320 -0.000 0.000 0.218 7 A C 1.644 179.251 177.584 0.037 0.000 1.169 7 A CA 1.213 53.273 52.037 0.038 0.000 0.635 7 A CB -0.547 18.474 19.000 0.035 0.000 0.810 7 A HN 0.930 nan 8.150 nan 0.000 0.445 8 G N -0.782 108.043 108.800 0.040 0.000 2.509 8 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.259 8 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.259 8 G C -0.694 174.231 174.900 0.041 0.000 1.169 8 G CA 0.207 45.328 45.100 0.036 0.000 0.953 8 G HN 0.519 nan 8.290 nan 0.000 0.563 9 D N 0.693 121.117 120.400 0.040 0.000 2.450 9 D HA 0.603 5.242 4.640 -0.000 0.000 0.238 9 D C 1.084 177.412 176.300 0.046 0.000 1.020 9 D CA 1.109 55.136 54.000 0.045 0.000 1.010 9 D CB 0.922 41.746 40.800 0.041 0.000 1.342 9 D HN 1.850 nan 8.370 nan 0.000 0.530 10 G N 0.898 109.725 108.800 0.044 0.000 2.591 10 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.298 10 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.298 10 G C 1.082 176.001 174.900 0.032 0.000 1.195 10 G CA 0.561 45.683 45.100 0.036 0.000 0.989 10 G HN 0.735 nan 8.290 nan 0.000 0.551 11 I N 0.466 121.054 120.570 0.030 0.000 3.291 11 I HA 0.337 4.507 4.170 -0.000 0.000 0.279 11 I C 2.297 178.453 176.117 0.066 0.000 1.294 11 I CA 1.555 62.869 61.300 0.023 0.000 1.428 11 I CB -0.781 37.198 38.000 -0.036 0.000 1.070 11 I HN 0.673 nan 8.210 nan 0.000 0.478 12 G N 2.687 111.538 108.800 0.085 0.000 2.514 12 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 12 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 12 G C -0.409 174.526 174.900 0.058 0.000 1.198 12 G CA 1.237 46.388 45.100 0.085 0.000 0.780 12 G HN 0.388 nan 8.290 nan 0.000 0.565 13 P HA -0.119 nan 4.420 nan 0.000 0.215 13 P C 1.841 179.156 177.300 0.026 0.000 1.157 13 P CA 1.824 64.943 63.100 0.031 0.000 0.874 13 P CB -0.171 31.546 31.700 0.027 0.000 0.790 14 E N 0.155 120.369 120.200 0.023 0.000 2.077 14 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 14 E C 1.860 178.470 176.600 0.016 0.000 0.989 14 E CA 1.933 58.341 56.400 0.013 0.000 0.800 14 E CB -1.158 28.544 29.700 0.004 0.000 0.746 14 E HN 0.206 nan 8.360 nan 0.000 0.452 15 V N -0.432 119.505 119.914 0.037 0.000 2.548 15 V HA -0.121 3.999 4.120 -0.000 0.000 0.249 15 V C 2.195 178.312 176.094 0.039 0.000 1.055 15 V CA 1.880 64.211 62.300 0.051 0.000 1.065 15 V CB -0.816 31.083 31.823 0.126 0.000 0.681 15 V HN 0.202 nan 8.190 nan 0.000 0.462 16 T N 0.994 115.571 114.554 0.038 0.000 2.857 16 T HA 0.069 4.419 4.350 -0.000 0.000 0.266 16 T C 2.204 176.913 174.700 0.015 0.000 1.048 16 T CA 1.673 63.789 62.100 0.027 0.000 1.139 16 T CB -0.466 68.420 68.868 0.029 0.000 0.874 16 T HN 0.751 nan 8.240 nan 0.000 0.455 17 A N 2.086 124.914 122.820 0.012 0.000 1.865 17 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 17 A C 2.301 179.883 177.584 -0.003 0.000 1.191 17 A CA 1.465 53.505 52.037 0.004 0.000 0.623 17 A CB -0.473 18.528 19.000 0.002 0.000 0.826 17 A HN 0.328 nan 8.150 nan 0.000 0.444 18 E N -0.051 120.144 120.200 -0.007 0.000 2.085 18 E HA -0.158 4.191 4.350 -0.000 0.000 0.194 18 E C 2.312 178.900 176.600 -0.019 0.000 0.994 18 E CA 1.374 57.762 56.400 -0.019 0.000 0.801 18 E CB -0.750 28.933 29.700 -0.029 0.000 0.743 18 E HN 0.601 nan 8.360 nan 0.000 0.453 19 A N 0.914 123.728 122.820 -0.009 0.000 1.898 19 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 19 A C 2.610 180.187 177.584 -0.010 0.000 1.181 19 A CA 1.260 53.291 52.037 -0.010 0.000 0.620 19 A CB -0.535 18.465 19.000 -0.000 0.000 0.819 19 A HN 0.138 nan 8.150 nan 0.000 0.442 20 V N 0.467 120.379 119.914 -0.004 0.000 2.427 20 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 20 V C 2.503 178.593 176.094 -0.006 0.000 1.051 20 V CA 2.208 64.507 62.300 -0.001 0.000 1.048 20 V CB -0.629 31.197 31.823 0.005 0.000 0.666 20 V HN 0.689 nan 8.190 nan 0.000 0.456 21 K N 0.242 120.636 120.400 -0.010 0.000 2.009 21 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 21 K C 2.099 178.689 176.600 -0.017 0.000 1.049 21 K CA 1.965 58.244 56.287 -0.013 0.000 0.929 21 K CB -0.266 32.224 32.500 -0.017 0.000 0.714 21 K HN 0.324 nan 8.250 nan 0.000 0.440 22 V N 1.763 121.664 119.914 -0.022 0.000 2.343 22 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 22 V C 2.383 178.464 176.094 -0.022 0.000 1.051 22 V CA 1.607 63.892 62.300 -0.025 0.000 1.036 22 V CB -0.402 31.401 31.823 -0.032 0.000 0.654 22 V HN 0.368 nan 8.190 nan 0.000 0.451 23 L N 0.155 121.366 121.223 -0.021 0.000 2.012 23 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 23 L C 2.228 179.089 176.870 -0.015 0.000 1.073 23 L CA 2.204 57.032 54.840 -0.021 0.000 0.748 23 L CB -0.723 41.326 42.059 -0.016 0.000 0.891 23 L HN 0.303 nan 8.230 nan 0.000 0.431 24 D N -0.155 120.239 120.400 -0.010 0.000 2.123 24 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 24 D C 2.174 178.469 176.300 -0.009 0.000 0.992 24 D CA 1.543 55.539 54.000 -0.007 0.000 0.833 24 D CB -0.195 40.602 40.800 -0.005 0.000 0.954 24 D HN 0.529 nan 8.370 nan 0.000 0.455 25 A N 0.495 123.308 122.820 -0.011 0.000 2.019 25 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 25 A C 2.326 179.904 177.584 -0.011 0.000 1.164 25 A CA 1.915 53.946 52.037 -0.011 0.000 0.644 25 A CB -0.299 18.693 19.000 -0.013 0.000 0.805 25 A HN 0.272 nan 8.150 nan 0.000 0.449 26 V N -4.782 115.124 119.914 -0.014 0.000 3.523 26 V HA 0.290 4.410 4.120 -0.000 0.000 0.255 26 V C 0.568 176.654 176.094 -0.015 0.000 1.226 26 V CA 0.399 62.691 62.300 -0.014 0.000 1.092 26 V CB 0.313 32.125 31.823 -0.018 0.000 0.817 26 V HN 0.107 nan 8.190 nan 0.000 0.458 27 V N 2.341 122.246 119.914 -0.015 0.000 2.405 27 V HA 0.441 4.560 4.120 -0.000 0.000 0.253 27 V C -2.635 173.454 176.094 -0.008 0.000 0.963 27 V CA -1.508 60.784 62.300 -0.014 0.000 1.003 27 V CB 0.379 32.191 31.823 -0.020 0.000 1.251 27 V HN 0.322 nan 8.190 nan 0.000 0.520 28 P HA 0.196 nan 4.420 nan 0.000 0.264 28 P C 1.112 178.412 177.300 -0.000 0.000 1.179 28 P CA 1.695 64.794 63.100 -0.002 0.000 0.763 28 P CB 0.564 32.263 31.700 -0.002 0.000 0.806 29 G N 0.676 109.478 108.800 0.003 0.000 2.141 29 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.231 29 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.231 29 G C 0.035 174.941 174.900 0.010 0.000 0.984 29 G CA -0.257 44.846 45.100 0.005 0.000 0.660 29 G HN 0.516 nan 8.290 nan 0.000 0.525 30 V N 1.146 121.068 119.914 0.012 0.000 2.637 30 V HA 0.280 4.400 4.120 -0.000 0.000 0.296 30 V C 1.012 177.125 176.094 0.031 0.000 1.046 30 V CA 0.141 62.454 62.300 0.023 0.000 1.066 30 V CB 1.737 33.575 31.823 0.024 0.000 0.968 30 V HN 0.477 nan 8.190 nan 0.000 0.483 31 Q N 4.361 124.187 119.800 0.044 0.000 2.314 31 Q HA 0.287 4.626 4.340 -0.000 0.000 0.257 31 Q C -0.746 175.307 176.000 0.088 0.000 0.975 31 Q CA -0.303 55.532 55.803 0.054 0.000 0.933 31 Q CB 0.620 29.388 28.738 0.049 0.000 1.195 31 Q HN 0.646 nan 8.270 nan 0.000 0.426 32 K N 2.954 123.396 120.400 0.069 0.000 2.339 32 K HA 0.350 4.670 4.320 -0.000 0.000 0.264 32 K C -1.002 175.635 176.600 0.060 0.000 0.986 32 K CA -0.452 55.878 56.287 0.072 0.000 0.866 32 K CB 1.847 34.370 32.500 0.038 0.000 1.103 32 K HN 0.414 nan 8.250 nan 0.000 0.441 33 T N 1.627 116.234 114.554 0.088 0.000 2.767 33 T HA 0.232 4.581 4.350 -0.000 0.000 0.284 33 T C 0.003 174.626 174.700 -0.128 0.000 0.973 33 T CA -0.455 61.630 62.100 -0.025 0.000 0.996 33 T CB 1.151 70.057 68.868 0.063 0.000 0.927 33 T HN 0.354 nan 8.240 nan 0.000 0.456 34 S N 2.187 117.760 115.700 -0.212 0.000 2.610 34 S HA 0.610 5.080 4.470 -0.000 0.000 0.273 34 S C -0.998 173.331 174.600 -0.451 0.000 1.274 34 S CA -0.563 57.534 58.200 -0.171 0.000 1.023 34 S CB 0.405 63.552 63.200 -0.089 0.000 0.962 34 S HN 0.573 nan 8.310 nan 0.000 0.523 35 Y N -0.061 120.225 120.300 -0.024 0.000 2.545 35 Y HA 0.319 4.869 4.550 -0.000 0.000 0.348 35 Y C 0.689 176.588 175.900 -0.002 0.000 1.002 35 Y CA -0.743 57.349 58.100 -0.014 0.000 1.039 35 Y CB 1.409 39.853 38.460 -0.027 0.000 1.271 35 Y HN 0.620 nan 8.280 nan 0.000 0.467 36 D N 2.258 122.750 120.400 0.153 0.000 2.427 36 D HA 0.165 4.805 4.640 -0.000 0.000 0.224 36 D C -0.255 176.105 176.300 0.100 0.000 1.157 36 D CA 0.098 54.156 54.000 0.096 0.000 0.828 36 D CB 0.329 41.167 40.800 0.062 0.000 0.974 36 D HN 0.477 nan 8.370 nan 0.000 0.498 37 L N 0.325 121.617 121.223 0.115 0.000 2.516 37 L HA 0.239 4.578 4.340 -0.000 0.000 0.288 37 L C 1.438 178.340 176.870 0.054 0.000 1.246 37 L CA 0.825 55.710 54.840 0.075 0.000 0.844 37 L CB 0.342 42.428 42.059 0.045 0.000 1.106 37 L HN 0.149 nan 8.230 nan 0.000 0.509 38 G N 0.584 109.408 108.800 0.040 0.000 2.362 38 G HA2 0.047 4.006 3.960 -0.000 0.000 0.517 38 G HA3 0.047 4.006 3.960 -0.000 0.000 0.517 38 G C 0.358 175.278 174.900 0.033 0.000 1.256 38 G CA 0.010 45.121 45.100 0.019 0.000 1.027 38 G HN 0.844 nan 8.290 nan 0.000 0.491 39 A N -0.305 122.519 122.820 0.007 0.000 2.032 39 A HA -0.043 4.276 4.320 -0.000 0.000 0.221 39 A C 2.375 180.025 177.584 0.110 0.000 1.165 39 A CA 2.447 54.482 52.037 -0.003 0.000 0.645 39 A CB -0.429 18.574 19.000 0.005 0.000 0.807 39 A HN 0.750 nan 8.150 nan 0.000 0.453 40 R N -1.079 119.495 120.500 0.124 0.000 2.126 40 R HA -0.146 4.194 4.340 -0.000 0.000 0.224 40 R C 2.419 178.794 176.300 0.125 0.000 1.128 40 R CA 1.783 57.961 56.100 0.131 0.000 0.895 40 R CB -0.449 29.907 30.300 0.092 0.000 0.817 40 R HN 0.501 nan 8.270 nan 0.000 0.435 41 R N 0.278 120.841 120.500 0.106 0.000 2.190 41 R HA -0.262 4.078 4.340 -0.000 0.000 0.255 41 R C 1.942 178.311 176.300 0.114 0.000 1.143 41 R CA 2.232 58.391 56.100 0.100 0.000 0.965 41 R CB -0.851 29.510 30.300 0.101 0.000 0.889 41 R HN 0.264 nan 8.270 nan 0.000 0.448 42 F N 0.507 120.446 119.950 -0.018 0.000 1.988 42 F HA -0.261 4.266 4.527 -0.000 0.000 0.296 42 F C 2.380 178.186 175.800 0.010 0.000 1.178 42 F CA 2.258 60.231 58.000 -0.044 0.000 1.174 42 F CB -1.010 37.905 39.000 -0.141 0.000 0.963 42 F HN 0.127 nan 8.300 nan 0.000 0.489 43 H N 0.132 119.167 119.070 -0.058 0.000 2.255 43 H HA -0.201 4.354 4.556 -0.000 0.000 0.290 43 H C 2.174 177.368 175.328 -0.223 0.000 1.087 43 H CA 2.016 57.944 56.048 -0.200 0.000 1.213 43 H CB -1.177 28.611 29.762 0.043 0.000 1.349 43 H HN 0.411 nan 8.280 nan 0.000 0.487 44 A N -0.377 122.473 122.820 0.050 0.000 2.167 44 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 44 A C 2.082 179.640 177.584 -0.042 0.000 1.151 44 A CA 1.667 53.700 52.037 -0.007 0.000 0.735 44 A CB -0.138 18.873 19.000 0.018 0.000 0.802 44 A HN 0.588 nan 8.150 nan 0.000 0.467 45 T N -6.577 107.940 114.554 -0.062 0.000 3.144 45 T HA 0.458 4.808 4.350 -0.000 0.000 0.290 45 T C 1.297 175.948 174.700 -0.081 0.000 0.966 45 T CA 1.118 63.186 62.100 -0.053 0.000 0.907 45 T CB 0.286 69.150 68.868 -0.007 0.000 1.152 45 T HN 1.653 nan 8.240 nan 0.000 0.532 46 G N 1.652 110.336 108.800 -0.194 0.000 3.757 46 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 46 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 46 G C -0.028 174.868 174.900 -0.006 0.000 1.411 46 G CA 0.209 45.193 45.100 -0.194 0.000 0.896 46 G HN 0.714 nan 8.290 nan 0.000 0.581 47 E N 0.478 120.716 120.200 0.063 0.000 2.369 47 E HA 0.644 4.994 4.350 -0.000 0.000 0.255 47 E C 1.407 178.119 176.600 0.186 0.000 1.172 47 E CA 0.255 56.731 56.400 0.126 0.000 0.932 47 E CB 1.463 31.208 29.700 0.074 0.000 1.040 47 E HN 0.379 nan 8.360 nan 0.000 0.454 48 V N 0.426 120.421 119.914 0.135 0.000 2.939 48 V HA 0.161 4.281 4.120 -0.000 0.000 0.228 48 V C 0.055 176.178 176.094 0.048 0.000 1.162 48 V CA 0.069 62.422 62.300 0.089 0.000 1.222 48 V CB 0.133 31.979 31.823 0.039 0.000 1.053 48 V HN 0.466 nan 8.190 nan 0.000 0.504 49 L N 2.465 123.708 121.223 0.032 0.000 2.492 49 L HA 0.650 4.989 4.340 -0.000 0.000 0.258 49 L C -2.821 174.061 176.870 0.020 0.000 1.028 49 L CA -2.216 52.633 54.840 0.015 0.000 0.900 49 L CB 0.866 42.923 42.059 -0.004 0.000 1.191 49 L HN 0.043 nan 8.230 nan 0.000 0.459 50 P HA 0.104 nan 4.420 nan 0.000 0.273 50 P C -0.194 177.117 177.300 0.018 0.000 1.252 50 P CA 0.264 63.381 63.100 0.029 0.000 0.809 50 P CB 0.744 32.468 31.700 0.040 0.000 1.017 51 D N -1.641 118.772 120.400 0.021 0.000 2.183 51 D HA -0.085 4.554 4.640 -0.000 0.000 0.205 51 D C 1.847 178.159 176.300 0.021 0.000 0.962 51 D CA 0.942 54.953 54.000 0.017 0.000 0.849 51 D CB -0.541 40.270 40.800 0.018 0.000 0.978 51 D HN 0.202 nan 8.370 nan 0.000 0.488 52 S N -0.060 115.659 115.700 0.032 0.000 2.387 52 S HA -0.086 4.384 4.470 -0.000 0.000 0.226 52 S C 1.980 176.615 174.600 0.057 0.000 1.026 52 S CA 0.475 58.702 58.200 0.045 0.000 0.972 52 S CB -0.245 62.987 63.200 0.053 0.000 0.814 52 S HN 0.054 nan 8.310 nan 0.000 0.477 53 V N 1.690 121.633 119.914 0.048 0.000 2.407 53 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 53 V C 2.408 178.467 176.094 -0.058 0.000 1.055 53 V CA 1.745 64.056 62.300 0.020 0.000 1.049 53 V CB -0.606 31.213 31.823 -0.006 0.000 0.662 53 V HN 0.453 nan 8.190 nan 0.000 0.455 54 V N 0.150 120.043 119.914 -0.036 0.000 2.488 54 V HA -0.122 3.997 4.120 -0.000 0.000 0.246 54 V C 2.651 178.739 176.094 -0.009 0.000 1.046 54 V CA 1.635 63.907 62.300 -0.046 0.000 1.053 54 V CB -1.037 30.768 31.823 -0.031 0.000 0.679 54 V HN 0.529 nan 8.190 nan 0.000 0.458 55 A N -0.373 122.457 122.820 0.017 0.000 1.930 55 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 55 A C 2.214 179.837 177.584 0.064 0.000 1.175 55 A CA 1.646 53.705 52.037 0.035 0.000 0.627 55 A CB -0.409 18.613 19.000 0.036 0.000 0.815 55 A HN 0.571 nan 8.150 nan 0.000 0.443 56 E N -0.160 120.094 120.200 0.090 0.000 2.051 56 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 56 E C 2.017 178.767 176.600 0.250 0.000 0.991 56 E CA 1.262 57.773 56.400 0.186 0.000 0.799 56 E CB -0.316 29.552 29.700 0.279 0.000 0.748 56 E HN 0.637 nan 8.360 nan 0.000 0.449 57 L N 0.305 121.565 121.223 0.061 0.000 2.012 57 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 57 L C 2.615 179.581 176.870 0.160 0.000 1.073 57 L CA 1.251 56.104 54.840 0.020 0.000 0.748 57 L CB -0.352 41.607 42.059 -0.167 0.000 0.891 57 L HN 0.028 nan 8.230 nan 0.000 0.431 58 R N -0.093 120.459 120.500 0.086 0.000 2.200 58 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 58 R C 1.823 178.174 176.300 0.085 0.000 1.127 58 R CA 0.973 57.118 56.100 0.075 0.000 0.989 58 R CB -0.275 30.050 30.300 0.041 0.000 0.869 58 R HN 0.341 nan 8.270 nan 0.000 0.459 59 N N -0.227 118.527 118.700 0.090 0.000 2.512 59 N HA -0.059 4.680 4.740 -0.000 0.000 0.183 59 N C -0.208 175.215 175.510 -0.144 0.000 1.073 59 N CA 0.691 53.715 53.050 -0.044 0.000 0.911 59 N CB 0.157 38.572 38.487 -0.120 0.000 0.964 59 N HN 0.331 nan 8.380 nan 0.000 0.447 60 H N -0.455 118.653 119.070 0.063 0.000 2.508 60 H HA 0.139 4.695 4.556 -0.000 0.000 0.344 60 H C 0.235 175.610 175.328 0.078 0.000 1.192 60 H CA -0.447 55.646 56.048 0.075 0.000 1.290 60 H CB 1.439 31.256 29.762 0.092 0.000 1.571 60 H HN -0.015 nan 8.280 nan 0.000 0.555 61 D N 0.170 120.692 120.400 0.203 0.000 2.194 61 D HA 0.172 4.811 4.640 -0.000 0.000 0.204 61 D C 0.533 176.957 176.300 0.206 0.000 0.964 61 D CA 0.727 54.822 54.000 0.158 0.000 0.846 61 D CB 0.553 41.418 40.800 0.109 0.000 0.962 61 D HN 0.578 nan 8.370 nan 0.000 0.490 62 A N -0.558 122.393 122.820 0.217 0.000 2.564 62 A HA 0.635 4.955 4.320 -0.000 0.000 0.291 62 A C -1.697 175.989 177.584 0.170 0.000 1.102 62 A CA -0.680 51.499 52.037 0.237 0.000 0.660 62 A CB 0.775 19.964 19.000 0.315 0.000 1.283 62 A HN -0.014 nan 8.150 nan 0.000 0.430 63 I N 0.631 121.291 120.570 0.151 0.000 2.436 63 I HA 0.461 4.630 4.170 -0.000 0.000 0.289 63 I C -1.028 175.155 176.117 0.110 0.000 1.010 63 I CA -0.707 60.634 61.300 0.068 0.000 1.098 63 I CB 1.829 39.826 38.000 -0.004 0.000 1.266 63 I HN 0.552 nan 8.210 nan 0.000 0.434 64 L N 7.569 128.841 121.223 0.081 0.000 2.282 64 L HA 0.634 4.974 4.340 -0.000 0.000 0.288 64 L C -1.226 175.665 176.870 0.034 0.000 1.033 64 L CA -0.205 54.682 54.840 0.078 0.000 0.807 64 L CB 1.380 43.476 42.059 0.062 0.000 1.209 64 L HN 0.569 nan 8.230 nan 0.000 0.423 65 L N 4.201 125.432 121.223 0.014 0.000 2.362 65 L HA 0.784 5.124 4.340 -0.000 0.000 0.271 65 L C 0.622 177.482 176.870 -0.018 0.000 1.002 65 L CA -0.096 54.738 54.840 -0.011 0.000 0.818 65 L CB 2.018 44.053 42.059 -0.041 0.000 1.298 65 L HN 0.703 nan 8.230 nan 0.000 0.420 66 G N 2.580 111.377 108.800 -0.006 0.000 2.618 66 G HA2 0.582 4.541 3.960 -0.000 0.000 0.222 66 G HA3 0.582 4.541 3.960 -0.000 0.000 0.222 66 G C -0.318 174.569 174.900 -0.021 0.000 1.520 66 G CA 0.484 45.584 45.100 0.000 0.000 0.930 66 G HN 0.898 nan 8.290 nan 0.000 0.547 67 A N -1.107 121.721 122.820 0.012 0.000 2.566 67 A HA 0.630 4.950 4.320 -0.000 0.000 0.297 67 A C -1.584 176.008 177.584 0.014 0.000 1.059 67 A CA -0.475 51.569 52.037 0.013 0.000 0.691 67 A CB 1.314 20.361 19.000 0.078 0.000 1.282 67 A HN 0.248 nan 8.150 nan 0.000 0.401 68 I N 0.994 121.563 120.570 -0.002 0.000 2.569 68 I HA 0.795 4.965 4.170 -0.000 0.000 0.296 68 I C 0.613 176.720 176.117 -0.016 0.000 1.028 68 I CA 0.389 61.682 61.300 -0.012 0.000 1.082 68 I CB 1.122 39.105 38.000 -0.029 0.000 1.264 68 I HN 1.574 nan 8.210 nan 0.000 0.429 69 G N 4.582 113.368 108.800 -0.022 0.000 2.742 69 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.686 69 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.686 69 G C -1.666 173.231 174.900 -0.005 0.000 1.220 69 G CA -0.848 44.233 45.100 -0.031 0.000 0.783 69 G HN 0.637 nan 8.290 nan 0.000 0.646 70 D N 2.129 122.524 120.400 -0.008 0.000 2.646 70 D HA 0.660 5.300 4.640 -0.000 0.000 0.245 70 D C -0.893 175.414 176.300 0.010 0.000 1.099 70 D CA -1.880 52.135 54.000 0.025 0.000 0.849 70 D CB 2.381 43.225 40.800 0.074 0.000 1.448 70 D HN 0.049 nan 8.370 nan 0.000 0.489 71 P HA -0.215 nan 4.420 nan 0.000 0.218 71 P C 1.332 178.648 177.300 0.027 0.000 1.154 71 P CA 1.684 64.792 63.100 0.014 0.000 0.872 71 P CB 0.131 31.843 31.700 0.019 0.000 0.790 72 S N -1.234 114.503 115.700 0.062 0.000 2.368 72 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 72 S C 1.093 175.770 174.600 0.128 0.000 1.030 72 S CA 0.621 58.884 58.200 0.105 0.000 0.999 72 S CB -1.514 61.779 63.200 0.154 0.000 0.844 72 S HN -0.056 nan 8.310 nan 0.000 0.459 73 V N 5.288 125.253 119.914 0.086 0.000 2.694 73 V HA 0.160 4.279 4.120 -0.000 0.000 0.306 73 V C -1.837 174.207 176.094 -0.083 0.000 1.054 73 V CA -1.398 60.869 62.300 -0.055 0.000 1.161 73 V CB -0.091 31.535 31.823 -0.329 0.000 0.916 73 V HN 0.427 nan 8.190 nan 0.000 0.490 74 P HA 0.041 nan 4.420 nan 0.000 0.266 74 P C -0.136 177.107 177.300 -0.095 0.000 1.195 74 P CA 0.026 63.096 63.100 -0.051 0.000 0.768 74 P CB 0.345 32.037 31.700 -0.013 0.000 0.838 75 S N 1.557 117.224 115.700 -0.056 0.000 2.546 75 S HA 0.294 4.764 4.470 -0.000 0.000 0.290 75 S C 1.623 176.180 174.600 -0.072 0.000 1.290 75 S CA 1.218 59.383 58.200 -0.059 0.000 1.069 75 S CB -0.455 62.724 63.200 -0.036 0.000 0.846 75 S HN 0.901 nan 8.310 nan 0.000 0.495 76 G N 2.036 110.787 108.800 -0.081 0.000 2.299 76 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.237 76 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.237 76 G C 0.927 175.769 174.900 -0.097 0.000 1.027 76 G CA 0.182 45.237 45.100 -0.076 0.000 0.619 76 G HN 0.610 nan 8.290 nan 0.000 0.513 77 V N 1.449 121.279 119.914 -0.141 0.000 2.231 77 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 77 V C 2.879 178.862 176.094 -0.185 0.000 1.054 77 V CA 2.593 64.781 62.300 -0.187 0.000 1.015 77 V CB -0.634 30.986 31.823 -0.338 0.000 0.638 77 V HN 0.478 nan 8.190 nan 0.000 0.444 78 L N -0.772 120.321 121.223 -0.218 0.000 2.179 78 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 78 L C 2.563 179.375 176.870 -0.098 0.000 1.096 78 L CA 1.045 55.788 54.840 -0.161 0.000 0.779 78 L CB -0.599 41.357 42.059 -0.171 0.000 0.922 78 L HN 0.325 nan 8.230 nan 0.000 0.443 79 E N 0.292 120.438 120.200 -0.091 0.000 2.070 79 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 79 E C 2.306 178.883 176.600 -0.038 0.000 1.004 79 E CA 1.460 57.823 56.400 -0.061 0.000 0.805 79 E CB -0.042 29.623 29.700 -0.059 0.000 0.744 79 E HN 0.343 nan 8.360 nan 0.000 0.451 80 R N -0.991 119.487 120.500 -0.037 0.000 2.087 80 R HA 0.114 4.454 4.340 -0.000 0.000 0.216 80 R C 2.411 178.713 176.300 0.004 0.000 1.114 80 R CA 0.964 57.061 56.100 -0.005 0.000 1.002 80 R CB -0.252 30.040 30.300 -0.014 0.000 0.903 80 R HN 0.241 nan 8.270 nan 0.000 0.445 81 G N 0.534 109.319 108.800 -0.024 0.000 2.572 81 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 81 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 81 G C 1.094 175.988 174.900 -0.010 0.000 1.133 81 G CA 0.330 45.421 45.100 -0.014 0.000 0.791 81 G HN 0.129 nan 8.290 nan 0.000 0.538 82 L N -1.150 120.058 121.223 -0.025 0.000 2.666 82 L HA 0.490 4.830 4.340 -0.000 0.000 0.184 82 L C 2.321 179.171 176.870 -0.032 0.000 1.092 82 L CA 0.600 55.423 54.840 -0.028 0.000 0.857 82 L CB -0.621 41.414 42.059 -0.040 0.000 1.281 82 L HN 0.032 nan 8.230 nan 0.000 0.489 83 L N -0.320 120.879 121.223 -0.040 0.000 1.988 83 L HA -0.148 4.191 4.340 -0.000 0.000 0.207 83 L C 2.539 179.373 176.870 -0.060 0.000 1.071 83 L CA 1.566 56.374 54.840 -0.052 0.000 0.744 83 L CB -0.654 41.372 42.059 -0.055 0.000 0.893 83 L HN 0.282 nan 8.230 nan 0.000 0.433 84 L N -0.344 120.863 121.223 -0.027 0.000 2.042 84 L HA -0.269 4.070 4.340 -0.000 0.000 0.210 84 L C 2.832 179.744 176.870 0.070 0.000 1.076 84 L CA 1.453 56.297 54.840 0.006 0.000 0.749 84 L CB -0.556 41.603 42.059 0.166 0.000 0.893 84 L HN 0.308 nan 8.230 nan 0.000 0.432 85 R N 0.385 120.940 120.500 0.093 0.000 2.096 85 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 85 R C 2.342 178.654 176.300 0.020 0.000 1.127 85 R CA 1.217 57.381 56.100 0.106 0.000 0.968 85 R CB -0.165 30.168 30.300 0.055 0.000 0.861 85 R HN 0.289 nan 8.270 nan 0.000 0.440 86 L N 0.219 121.412 121.223 -0.049 0.000 2.046 86 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 86 L C 2.854 179.588 176.870 -0.228 0.000 1.077 86 L CA 1.696 56.469 54.840 -0.112 0.000 0.747 86 L CB -0.545 41.468 42.059 -0.076 0.000 0.896 86 L HN 0.307 nan 8.230 nan 0.000 0.432 87 R N -0.031 120.328 120.500 -0.234 0.000 2.091 87 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 87 R C 2.249 178.275 176.300 -0.456 0.000 1.136 87 R CA 1.918 57.792 56.100 -0.378 0.000 0.959 87 R CB -0.247 29.716 30.300 -0.561 0.000 0.856 87 R HN 0.166 nan 8.270 nan 0.000 0.437 88 F N 1.076 120.975 119.950 -0.084 0.000 2.219 88 F HA 0.054 4.581 4.527 -0.000 0.000 0.294 88 F C 2.506 178.253 175.800 -0.087 0.000 1.086 88 F CA 0.651 58.617 58.000 -0.056 0.000 1.330 88 F CB -0.484 38.505 39.000 -0.019 0.000 1.047 88 F HN -0.036 nan 8.300 nan 0.000 0.495 89 E N 0.410 120.639 120.200 0.049 0.000 2.209 89 E HA -0.128 4.221 4.350 -0.000 0.000 0.196 89 E C 1.707 178.243 176.600 -0.105 0.000 0.993 89 E CA 1.104 57.494 56.400 -0.018 0.000 0.819 89 E CB -0.262 29.418 29.700 -0.033 0.000 0.745 89 E HN 0.399 nan 8.360 nan 0.000 0.477 90 L N 0.394 121.446 121.223 -0.285 0.000 2.910 90 L HA 0.139 4.479 4.340 -0.000 0.000 0.252 90 L C 0.026 176.646 176.870 -0.417 0.000 1.195 90 L CA -0.359 54.227 54.840 -0.424 0.000 1.003 90 L CB 0.275 41.915 42.059 -0.699 0.000 1.328 90 L HN -0.126 nan 8.230 nan 0.000 0.540 91 D N 1.752 122.025 120.400 -0.211 0.000 2.697 91 D HA -0.262 4.378 4.640 -0.000 0.000 0.235 91 D C 0.246 176.462 176.300 -0.141 0.000 1.167 91 D CA 0.763 54.750 54.000 -0.022 0.000 0.656 91 D CB -1.094 39.790 40.800 0.140 0.000 1.025 91 D HN 0.526 nan 8.370 nan 0.000 0.419 92 H N 0.909 119.850 119.070 -0.215 0.000 2.998 92 H HA 0.089 4.645 4.556 -0.000 0.000 0.241 92 H C 1.763 176.935 175.328 -0.259 0.000 1.852 92 H CA -0.134 55.716 56.048 -0.330 0.000 1.419 92 H CB 0.173 29.752 29.762 -0.305 0.000 1.793 92 H HN 0.425 nan 8.280 nan 0.000 0.553 93 H N 0.683 119.780 119.070 0.045 0.000 2.529 93 H HA 0.072 4.628 4.556 -0.000 0.000 0.277 93 H C 0.338 175.672 175.328 0.009 0.000 0.999 93 H CA 0.202 56.264 56.048 0.022 0.000 1.256 93 H CB 0.601 30.367 29.762 0.007 0.000 1.402 93 H HN 0.381 nan 8.280 nan 0.000 0.566 94 I N 2.411 122.961 120.570 -0.033 0.000 2.378 94 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 94 I C -0.021 176.047 176.117 -0.082 0.000 0.992 94 I CA -0.516 60.787 61.300 0.005 0.000 1.154 94 I CB 1.816 39.828 38.000 0.020 0.000 1.315 94 I HN 0.165 nan 8.210 nan 0.000 0.448 95 N N 7.294 125.969 118.700 -0.041 0.000 2.444 95 N HA 0.324 5.064 4.740 -0.000 0.000 0.262 95 N C -1.593 173.891 175.510 -0.042 0.000 0.974 95 N CA -0.601 52.404 53.050 -0.074 0.000 0.933 95 N CB 1.511 39.965 38.487 -0.055 0.000 1.137 95 N HN 0.399 nan 8.380 nan 0.000 0.498 96 L N 4.560 125.747 121.223 -0.060 0.000 2.287 96 L HA 0.506 4.846 4.340 -0.000 0.000 0.287 96 L C -0.701 176.161 176.870 -0.013 0.000 1.022 96 L CA -0.348 54.483 54.840 -0.014 0.000 0.814 96 L CB 0.712 42.778 42.059 0.012 0.000 1.217 96 L HN 0.448 nan 8.230 nan 0.000 0.420 97 R N 5.682 126.179 120.500 -0.005 0.000 2.576 97 R HA 0.402 4.742 4.340 -0.000 0.000 0.283 97 R C -2.680 173.598 176.300 -0.038 0.000 1.493 97 R CA -1.760 54.329 56.100 -0.018 0.000 1.170 97 R CB 1.462 31.751 30.300 -0.018 0.000 1.189 97 R HN 0.437 nan 8.270 nan 0.000 0.542 98 P HA 0.161 nan 4.420 nan 0.000 0.271 98 P C -0.936 176.242 177.300 -0.204 0.000 1.216 98 P CA -0.135 62.906 63.100 -0.098 0.000 0.776 98 P CB 1.075 32.755 31.700 -0.034 0.000 0.881 99 A N 3.285 125.850 122.820 -0.426 0.000 2.605 99 A HA 0.551 4.871 4.320 -0.000 0.000 0.293 99 A C -0.422 176.791 177.584 -0.618 0.000 1.216 99 A CA -0.531 51.135 52.037 -0.619 0.000 0.742 99 A CB 0.459 18.801 19.000 -1.097 0.000 1.170 99 A HN 0.508 nan 8.150 nan 0.000 0.443 100 R N 2.384 122.645 120.500 -0.397 0.000 2.561 100 R HA 0.631 4.970 4.340 -0.000 0.000 0.297 100 R C -1.760 174.262 176.300 -0.464 0.000 0.969 100 R CA -0.763 55.062 56.100 -0.457 0.000 0.879 100 R CB 1.336 31.280 30.300 -0.594 0.000 1.178 100 R HN 0.550 nan 8.270 nan 0.000 0.445 101 L N 5.063 126.079 121.223 -0.346 0.000 2.260 101 L HA 0.379 4.718 4.340 -0.000 0.000 0.289 101 L C -1.544 175.176 176.870 -0.251 0.000 1.057 101 L CA -0.150 54.568 54.840 -0.204 0.000 0.811 101 L CB 0.459 42.465 42.059 -0.089 0.000 1.184 101 L HN 0.546 nan 8.230 nan 0.000 0.429 102 Y N 5.770 126.056 120.300 -0.023 0.000 2.334 102 Y HA 0.500 5.050 4.550 -0.000 0.000 0.328 102 Y C -1.762 174.124 175.900 -0.024 0.000 1.130 102 Y CA -2.442 55.645 58.100 -0.022 0.000 1.163 102 Y CB 0.377 38.824 38.460 -0.023 0.000 1.207 102 Y HN 0.583 nan 8.280 nan 0.000 0.471 103 P HA 0.068 nan 4.420 nan 0.000 0.265 103 P C 0.751 178.080 177.300 0.048 0.000 1.187 103 P CA 1.567 64.708 63.100 0.069 0.000 0.766 103 P CB 0.490 32.220 31.700 0.051 0.000 0.820 104 G N 0.614 109.423 108.800 0.014 0.000 2.241 104 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 104 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 104 G C -0.079 174.815 174.900 -0.010 0.000 0.998 104 G CA -0.049 45.039 45.100 -0.020 0.000 0.621 104 G HN 0.563 nan 8.290 nan 0.000 0.519 105 V N 1.607 121.538 119.914 0.029 0.000 2.435 105 V HA 0.768 4.888 4.120 -0.000 0.000 0.290 105 V C 0.751 176.862 176.094 0.028 0.000 1.030 105 V CA -0.313 62.009 62.300 0.036 0.000 0.881 105 V CB 1.525 33.396 31.823 0.079 0.000 0.983 105 V HN 1.127 nan 8.190 nan 0.000 0.445 106 A N 3.715 126.546 122.820 0.019 0.000 2.354 106 A HA 0.547 4.866 4.320 -0.000 0.000 0.281 106 A C 0.462 178.058 177.584 0.020 0.000 1.174 106 A CA 0.060 52.106 52.037 0.016 0.000 0.828 106 A CB 0.483 19.489 19.000 0.011 0.000 1.099 106 A HN 0.810 nan 8.150 nan 0.000 0.516 107 S N 2.938 118.650 115.700 0.018 0.000 2.562 107 S HA 0.491 4.961 4.470 -0.000 0.000 0.275 107 S C -1.081 173.531 174.600 0.019 0.000 1.281 107 S CA -1.258 56.954 58.200 0.020 0.000 1.045 107 S CB 0.638 63.850 63.200 0.020 0.000 0.962 107 S HN 0.603 nan 8.310 nan 0.000 0.503 108 P HA 0.100 nan 4.420 nan 0.000 0.242 108 P C -0.283 177.029 177.300 0.020 0.000 1.197 108 P CA 0.413 63.525 63.100 0.020 0.000 0.765 108 P CB -0.011 31.702 31.700 0.021 0.000 0.936 109 L N 0.140 121.377 121.223 0.023 0.000 2.276 109 L HA 0.213 4.553 4.340 -0.000 0.000 0.286 109 L C 0.740 177.619 176.870 0.016 0.000 1.061 109 L CA -0.587 54.267 54.840 0.023 0.000 0.807 109 L CB 1.012 43.090 42.059 0.031 0.000 1.177 109 L HN -0.174 nan 8.230 nan 0.000 0.429 110 S N 1.749 117.457 115.700 0.013 0.000 2.558 110 S HA 0.226 4.696 4.470 -0.000 0.000 0.288 110 S C 1.077 175.680 174.600 0.006 0.000 1.318 110 S CA 0.766 58.971 58.200 0.008 0.000 1.056 110 S CB 0.842 64.046 63.200 0.006 0.000 0.853 110 S HN 1.058 nan 8.310 nan 0.000 0.505 111 G N 2.666 111.468 108.800 0.003 0.000 2.176 111 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.253 111 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.253 111 G C 0.268 175.168 174.900 0.000 0.000 0.979 111 G CA 0.268 45.368 45.100 0.000 0.000 0.641 111 G HN 1.096 nan 8.290 nan 0.000 0.530 112 N N 0.312 119.014 118.700 0.004 0.000 2.699 112 N HA -0.132 4.608 4.740 -0.000 0.000 0.256 112 N C -1.071 174.439 175.510 -0.000 0.000 0.993 112 N CA 1.137 54.189 53.050 0.003 0.000 0.759 112 N CB -0.624 37.864 38.487 0.002 0.000 0.906 112 N HN 0.651 nan 8.380 nan 0.000 0.541 113 P HA 0.151 nan 4.420 nan 0.000 0.267 113 P C 0.737 178.035 177.300 -0.003 0.000 1.201 113 P CA 0.186 63.284 63.100 -0.002 0.000 0.775 113 P CB 0.339 32.042 31.700 0.006 0.000 0.854 114 G N 1.616 110.409 108.800 -0.011 0.000 2.442 114 G HA2 0.494 4.454 3.960 -0.000 0.000 0.249 114 G HA3 0.494 4.454 3.960 -0.000 0.000 0.249 114 G C -0.424 174.481 174.900 0.009 0.000 1.263 114 G CA -0.517 44.574 45.100 -0.016 0.000 0.846 114 G HN 0.445 nan 8.290 nan 0.000 0.555 115 I N 1.661 122.230 120.570 -0.001 0.000 2.534 115 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 115 I C -1.488 174.606 176.117 -0.038 0.000 1.094 115 I CA -0.644 60.692 61.300 0.061 0.000 1.055 115 I CB 2.570 40.606 38.000 0.061 0.000 1.225 115 I HN 0.361 nan 8.210 nan 0.000 0.435 116 D N 7.694 128.121 120.400 0.045 0.000 2.411 116 D HA 0.358 4.998 4.640 -0.000 0.000 0.239 116 D C -1.402 174.971 176.300 0.123 0.000 1.307 116 D CA -0.096 53.882 54.000 -0.035 0.000 0.930 116 D CB 0.784 41.556 40.800 -0.047 0.000 1.395 116 D HN 0.309 nan 8.370 nan 0.000 0.536 117 F N 0.342 120.291 119.950 -0.002 0.000 2.692 117 F HA 0.867 5.394 4.527 -0.000 0.000 0.320 117 F C -1.590 174.208 175.800 -0.004 0.000 1.123 117 F CA -1.000 57.014 58.000 0.023 0.000 0.961 117 F CB 1.200 40.249 39.000 0.083 0.000 1.383 117 F HN -0.119 nan 8.300 nan 0.000 0.483 118 V N 1.808 121.869 119.914 0.245 0.000 2.686 118 V HA 0.564 4.684 4.120 -0.000 0.000 0.306 118 V C -0.943 175.255 176.094 0.173 0.000 1.065 118 V CA -0.868 61.498 62.300 0.109 0.000 0.894 118 V CB 1.729 33.593 31.823 0.068 0.000 1.004 118 V HN 0.795 nan 8.190 nan 0.000 0.424 119 V N 4.800 124.783 119.914 0.116 0.000 2.394 119 V HA 0.462 4.581 4.120 -0.000 0.000 0.282 119 V C -0.159 175.956 176.094 0.034 0.000 1.031 119 V CA -0.585 61.754 62.300 0.065 0.000 0.881 119 V CB 1.792 33.646 31.823 0.052 0.000 0.982 119 V HN 0.621 nan 8.190 nan 0.000 0.451 120 V N 5.932 125.863 119.914 0.028 0.000 2.328 120 V HA 0.478 4.598 4.120 -0.000 0.000 0.278 120 V C 0.231 176.355 176.094 0.051 0.000 1.021 120 V CA -0.609 61.715 62.300 0.040 0.000 0.838 120 V CB 1.181 33.034 31.823 0.051 0.000 0.999 120 V HN 0.895 nan 8.190 nan 0.000 0.447 121 R N 3.903 124.429 120.500 0.043 0.000 2.338 121 R HA 0.338 4.677 4.340 -0.000 0.000 0.317 121 R C -0.050 176.305 176.300 0.093 0.000 0.968 121 R CA -0.589 55.537 56.100 0.045 0.000 0.849 121 R CB 1.200 31.503 30.300 0.005 0.000 1.128 121 R HN 0.709 nan 8.270 nan 0.000 0.448 122 E N 2.878 123.181 120.200 0.172 0.000 2.465 122 E HA -0.024 4.326 4.350 -0.000 0.000 0.260 122 E C -0.026 176.650 176.600 0.128 0.000 0.980 122 E CA 0.634 57.160 56.400 0.211 0.000 0.927 122 E CB 1.236 31.166 29.700 0.383 0.000 0.934 122 E HN 0.918 nan 8.360 nan 0.000 0.459 123 G N 2.102 110.973 108.800 0.118 0.000 3.228 123 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.245 123 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.245 123 G C 1.016 175.983 174.900 0.112 0.000 1.051 123 G CA 0.544 45.690 45.100 0.075 0.000 0.809 123 G HN 0.578 nan 8.290 nan 0.000 0.531 124 T N -2.100 112.566 114.554 0.188 0.000 2.971 124 T HA 0.292 4.642 4.350 -0.000 0.000 0.252 124 T C 0.837 175.722 174.700 0.308 0.000 1.022 124 T CA 0.576 62.858 62.100 0.304 0.000 0.980 124 T CB 0.379 69.449 68.868 0.336 0.000 1.044 124 T HN 0.497 nan 8.240 nan 0.000 0.501 125 E N 0.293 120.628 120.200 0.225 0.000 2.489 125 E HA 0.669 5.018 4.350 -0.000 0.000 0.201 125 E C 0.630 177.323 176.600 0.156 0.000 0.752 125 E CA -0.889 55.625 56.400 0.190 0.000 0.948 125 E CB 0.274 30.076 29.700 0.171 0.000 1.871 125 E HN 0.378 nan 8.360 nan 0.000 0.383 126 G N 0.065 108.945 108.800 0.134 0.000 2.568 126 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.222 126 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.222 126 G C -2.151 172.780 174.900 0.051 0.000 1.321 126 G CA -0.229 44.919 45.100 0.080 0.000 0.893 126 G HN 0.471 nan 8.290 nan 0.000 0.569 127 P HA 0.065 nan 4.420 nan 0.000 0.228 127 P C 0.504 177.962 177.300 0.265 0.000 1.151 127 P CA 1.067 64.190 63.100 0.039 0.000 0.770 127 P CB -0.042 31.599 31.700 -0.099 0.000 0.786 128 Y N -0.871 119.439 120.300 0.017 0.000 2.801 128 Y HA 0.175 4.724 4.550 -0.000 0.000 0.318 128 Y C 1.494 177.435 175.900 0.069 0.000 1.073 128 Y CA -0.453 57.669 58.100 0.036 0.000 1.360 128 Y CB -1.186 37.298 38.460 0.039 0.000 1.220 128 Y HN 0.037 nan 8.280 nan 0.000 0.536 129 T N -5.318 109.343 114.554 0.179 0.000 3.040 129 T HA 0.318 4.668 4.350 -0.000 0.000 0.250 129 T C 1.783 176.506 174.700 0.038 0.000 1.058 129 T CA 0.532 62.693 62.100 0.103 0.000 0.988 129 T CB 0.220 69.130 68.868 0.071 0.000 0.993 129 T HN 0.418 nan 8.240 nan 0.000 0.519 130 G N 1.715 110.539 108.800 0.040 0.000 2.179 130 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 130 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 130 G C 0.009 174.912 174.900 0.006 0.000 0.977 130 G CA -0.034 45.071 45.100 0.008 0.000 0.641 130 G HN 0.693 nan 8.290 nan 0.000 0.533 131 N N 1.481 120.191 118.700 0.017 0.000 2.452 131 N HA 0.521 5.261 4.740 -0.000 0.000 0.266 131 N C 0.795 176.313 175.510 0.014 0.000 1.175 131 N CA 1.850 54.907 53.050 0.011 0.000 0.945 131 N CB 0.719 39.217 38.487 0.018 0.000 1.063 131 N HN 1.289 nan 8.380 nan 0.000 0.472 132 G N 1.051 109.855 108.800 0.006 0.000 2.347 132 G HA2 0.428 4.388 3.960 -0.000 0.000 0.224 132 G HA3 0.428 4.388 3.960 -0.000 0.000 0.224 132 G C -0.623 174.278 174.900 0.001 0.000 1.318 132 G CA 0.034 45.138 45.100 0.006 0.000 1.016 132 G HN 0.902 nan 8.290 nan 0.000 0.469 133 G N -1.775 107.027 108.800 0.002 0.000 2.343 133 G HA2 0.755 4.714 3.960 -0.000 0.000 0.289 133 G HA3 0.755 4.714 3.960 -0.000 0.000 0.289 133 G C -0.875 174.026 174.900 0.001 0.000 1.295 133 G CA 1.136 46.235 45.100 -0.000 0.000 0.869 133 G HN 2.505 nan 8.290 nan 0.000 0.522 134 A N -0.813 122.007 122.820 -0.000 0.000 2.606 134 A HA 0.917 5.237 4.320 -0.000 0.000 0.293 134 A C -0.641 176.943 177.584 0.000 0.000 1.082 134 A CA -0.060 51.978 52.037 0.001 0.000 0.685 134 A CB 1.284 20.285 19.000 0.000 0.000 1.284 134 A HN 2.184 nan 8.150 nan 0.000 0.408 135 I N -2.227 118.343 120.570 0.001 0.000 2.892 135 I HA 0.736 4.906 4.170 -0.000 0.000 0.306 135 I C 0.265 176.383 176.117 0.001 0.000 1.078 135 I CA -1.209 60.092 61.300 0.000 0.000 1.032 135 I CB 1.952 39.952 38.000 0.001 0.000 1.229 135 I HN 0.832 nan 8.210 nan 0.000 0.435 136 R N 1.336 121.836 120.500 0.001 0.000 3.405 136 R HA -0.108 4.232 4.340 -0.000 0.000 0.258 136 R C -0.560 175.740 176.300 0.001 0.000 1.030 136 R CA 0.234 56.335 56.100 0.001 0.000 0.691 136 R CB -2.255 28.045 30.300 0.001 0.000 1.093 136 R HN 0.521 nan 8.270 nan 0.000 0.448 137 V N 0.270 120.184 119.914 0.000 0.000 2.673 137 V HA 0.229 4.348 4.120 -0.000 0.000 0.303 137 V C 1.806 177.900 176.094 0.000 0.000 1.046 137 V CA 1.637 63.937 62.300 0.000 0.000 1.126 137 V CB 1.259 33.082 31.823 -0.000 0.000 0.934 137 V HN 0.822 nan 8.190 nan 0.000 0.487 138 G N 3.323 112.124 108.800 0.001 0.000 2.175 138 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 138 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 138 G C 0.234 175.135 174.900 0.001 0.000 0.982 138 G CA 0.337 45.438 45.100 0.001 0.000 0.641 138 G HN 1.292 nan 8.290 nan 0.000 0.527 139 T N -3.353 111.202 114.554 0.001 0.000 2.907 139 T HA 0.729 5.079 4.350 -0.000 0.000 0.290 139 T C -1.668 173.034 174.700 0.002 0.000 1.066 139 T CA -0.931 61.170 62.100 0.002 0.000 1.012 139 T CB 2.568 71.437 68.868 0.001 0.000 1.184 139 T HN -0.139 nan 8.240 nan 0.000 0.522 140 P HA 0.075 nan 4.420 nan 0.000 0.228 140 P C 0.396 177.697 177.300 0.003 0.000 1.151 140 P CA 0.768 63.870 63.100 0.003 0.000 0.770 140 P CB -0.259 31.443 31.700 0.003 0.000 0.786 141 N N -1.032 117.670 118.700 0.003 0.000 2.236 141 N HA 0.020 4.759 4.740 -0.000 0.000 0.196 141 N C 0.352 175.864 175.510 0.003 0.000 1.114 141 N CA -0.219 52.832 53.050 0.003 0.000 0.859 141 N CB 0.030 38.518 38.487 0.002 0.000 0.982 141 N HN 0.225 nan 8.380 nan 0.000 0.493 142 E N 1.499 121.701 120.200 0.003 0.000 2.465 142 E HA 0.056 4.406 4.350 -0.000 0.000 0.260 142 E C -0.967 175.635 176.600 0.004 0.000 0.980 142 E CA 0.076 56.477 56.400 0.003 0.000 0.927 142 E CB 0.529 30.231 29.700 0.003 0.000 0.934 142 E HN -0.137 nan 8.360 nan 0.000 0.459 143 V N 3.515 123.432 119.914 0.004 0.000 2.531 143 V HA 0.614 4.734 4.120 -0.000 0.000 0.301 143 V C -0.432 175.665 176.094 0.005 0.000 1.034 143 V CA -0.632 61.671 62.300 0.006 0.000 0.865 143 V CB 1.438 33.264 31.823 0.006 0.000 0.995 143 V HN 0.786 nan 8.190 nan 0.000 0.424 144 A N 3.273 126.098 122.820 0.007 0.000 2.318 144 A HA 0.894 5.214 4.320 -0.000 0.000 0.317 144 A C 0.037 177.628 177.584 0.010 0.000 1.159 144 A CA -0.482 51.560 52.037 0.007 0.000 0.799 144 A CB 1.394 20.398 19.000 0.006 0.000 1.194 144 A HN 0.925 nan 8.150 nan 0.000 0.479 145 T N 0.163 114.723 114.554 0.010 0.000 2.829 145 T HA 0.735 5.085 4.350 -0.000 0.000 0.280 145 T C -0.890 173.820 174.700 0.016 0.000 0.999 145 T CA -0.736 61.373 62.100 0.014 0.000 0.983 145 T CB 1.651 70.526 68.868 0.011 0.000 0.968 145 T HN 0.511 nan 8.240 nan 0.000 0.446 146 E N 2.232 122.446 120.200 0.022 0.000 2.191 146 E HA 0.468 4.818 4.350 -0.000 0.000 0.263 146 E C -0.984 175.636 176.600 0.032 0.000 0.881 146 E CA -0.753 55.664 56.400 0.029 0.000 0.757 146 E CB 2.453 32.175 29.700 0.036 0.000 1.147 146 E HN 0.548 nan 8.360 nan 0.000 0.414 147 V N 1.979 121.912 119.914 0.033 0.000 2.370 147 V HA 0.221 4.341 4.120 -0.000 0.000 0.283 147 V C 0.408 176.529 176.094 0.046 0.000 1.023 147 V CA -0.644 61.677 62.300 0.034 0.000 0.857 147 V CB 1.569 33.406 31.823 0.024 0.000 0.985 147 V HN 0.585 nan 8.190 nan 0.000 0.443 148 S N 4.964 120.695 115.700 0.051 0.000 2.430 148 S HA 0.508 4.978 4.470 -0.000 0.000 0.289 148 S C -0.511 174.134 174.600 0.075 0.000 1.143 148 S CA -0.453 57.782 58.200 0.058 0.000 1.067 148 S CB 0.712 63.937 63.200 0.041 0.000 0.964 148 S HN 0.496 nan 8.310 nan 0.000 0.485 149 V N 7.273 127.235 119.914 0.080 0.000 2.370 149 V HA 0.478 4.598 4.120 -0.000 0.000 0.279 149 V C -0.101 176.060 176.094 0.112 0.000 1.029 149 V CA -0.774 61.575 62.300 0.081 0.000 0.870 149 V CB 1.222 33.081 31.823 0.061 0.000 0.984 149 V HN 0.871 nan 8.190 nan 0.000 0.451 150 N N 2.887 121.657 118.700 0.118 0.000 2.296 150 N HA 0.608 5.348 4.740 -0.000 0.000 0.294 150 N C -0.658 174.899 175.510 0.078 0.000 1.033 150 N CA -0.454 52.679 53.050 0.138 0.000 0.839 150 N CB 2.863 41.480 38.487 0.216 0.000 1.395 150 N HN 0.748 nan 8.380 nan 0.000 0.479 151 T N -2.512 112.070 114.554 0.047 0.000 2.900 151 T HA 0.563 4.912 4.350 -0.000 0.000 0.295 151 T C 1.000 175.686 174.700 -0.024 0.000 1.044 151 T CA -0.704 61.419 62.100 0.040 0.000 0.995 151 T CB 1.990 70.926 68.868 0.114 0.000 1.072 151 T HN 0.398 nan 8.240 nan 0.000 0.473 152 A N 2.138 124.952 122.820 -0.010 0.000 1.908 152 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 152 A C 1.812 179.377 177.584 -0.033 0.000 1.181 152 A CA 1.549 53.555 52.037 -0.052 0.000 0.627 152 A CB -1.237 17.754 19.000 -0.016 0.000 0.818 152 A HN 0.930 nan 8.150 nan 0.000 0.445 153 F N 1.158 121.053 119.950 -0.091 0.000 2.032 153 F HA -0.212 4.314 4.527 -0.000 0.000 0.297 153 F C 2.316 178.048 175.800 -0.112 0.000 1.125 153 F CA 2.112 60.061 58.000 -0.085 0.000 1.202 153 F CB -0.883 38.082 39.000 -0.059 0.000 0.958 153 F HN 0.183 nan 8.300 nan 0.000 0.491 154 G N -0.656 108.049 108.800 -0.157 0.000 2.403 154 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 154 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 154 G C 1.715 176.443 174.900 -0.287 0.000 1.154 154 G CA 0.933 45.876 45.100 -0.261 0.000 0.784 154 G HN 0.386 nan 8.290 nan 0.000 0.538 155 V N 0.460 120.174 119.914 -0.334 0.000 2.358 155 V HA -0.096 4.024 4.120 -0.000 0.000 0.246 155 V C 2.762 178.594 176.094 -0.437 0.000 1.047 155 V CA 1.936 63.875 62.300 -0.602 0.000 1.035 155 V CB -0.416 30.840 31.823 -0.944 0.000 0.658 155 V HN 0.341 nan 8.190 nan 0.000 0.452 156 R N 0.618 120.933 120.500 -0.307 0.000 2.096 156 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 156 R C 2.590 178.789 176.300 -0.168 0.000 1.127 156 R CA 1.795 57.778 56.100 -0.195 0.000 0.968 156 R CB -0.212 30.007 30.300 -0.135 0.000 0.861 156 R HN 0.663 nan 8.270 nan 0.000 0.440 157 R N -0.528 119.816 120.500 -0.261 0.000 2.120 157 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 157 R C 1.797 178.041 176.300 -0.095 0.000 1.123 157 R CA 1.490 57.448 56.100 -0.237 0.000 0.975 157 R CB -0.429 29.578 30.300 -0.489 0.000 0.866 157 R HN 0.073 nan 8.270 nan 0.000 0.446 158 V N 1.024 120.889 119.914 -0.081 0.000 2.446 158 V HA -0.112 4.007 4.120 -0.000 0.000 0.244 158 V C 2.457 178.590 176.094 0.064 0.000 1.039 158 V CA 1.005 63.329 62.300 0.039 0.000 1.045 158 V CB 0.144 32.033 31.823 0.110 0.000 0.681 158 V HN 0.131 nan 8.190 nan 0.000 0.459 159 V N 0.649 120.577 119.914 0.023 0.000 2.332 159 V HA -0.279 3.840 4.120 -0.000 0.000 0.248 159 V C 2.697 178.894 176.094 0.171 0.000 1.055 159 V CA 2.228 64.589 62.300 0.102 0.000 1.038 159 V CB -1.005 30.874 31.823 0.093 0.000 0.651 159 V HN 0.558 nan 8.190 nan 0.000 0.450 160 A N -0.152 122.741 122.820 0.121 0.000 1.897 160 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 160 A C 2.033 179.688 177.584 0.119 0.000 1.181 160 A CA 1.900 54.024 52.037 0.145 0.000 0.620 160 A CB -0.690 18.371 19.000 0.103 0.000 0.821 160 A HN 0.592 nan 8.150 nan 0.000 0.443 161 D N -0.028 120.431 120.400 0.098 0.000 2.133 161 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 161 D C 1.992 178.330 176.300 0.064 0.000 0.997 161 D CA 1.813 55.872 54.000 0.098 0.000 0.840 161 D CB -0.155 40.711 40.800 0.111 0.000 0.947 161 D HN 0.352 nan 8.370 nan 0.000 0.452 162 A N -0.816 122.023 122.820 0.032 0.000 1.933 162 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 162 A C 2.070 179.563 177.584 -0.152 0.000 1.175 162 A CA 0.954 52.961 52.037 -0.049 0.000 0.628 162 A CB -1.062 17.887 19.000 -0.085 0.000 0.814 162 A HN 0.330 nan 8.150 nan 0.000 0.444 163 F N -0.089 119.708 119.950 -0.255 0.000 2.134 163 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 163 F C 2.329 177.852 175.800 -0.461 0.000 1.097 163 F CA 1.824 59.479 58.000 -0.575 0.000 1.264 163 F CB -0.412 37.872 39.000 -1.194 0.000 1.001 163 F HN 0.348 nan 8.300 nan 0.000 0.479 164 E N 0.197 120.372 120.200 -0.041 0.000 2.085 164 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 164 E C 2.302 178.964 176.600 0.104 0.000 0.994 164 E CA 1.631 58.113 56.400 0.137 0.000 0.801 164 E CB -0.032 29.764 29.700 0.160 0.000 0.743 164 E HN 0.268 nan 8.360 nan 0.000 0.453 165 R N -0.355 120.180 120.500 0.059 0.000 2.073 165 R HA 0.013 4.353 4.340 -0.000 0.000 0.229 165 R C 2.437 178.766 176.300 0.049 0.000 1.120 165 R CA 0.924 57.060 56.100 0.060 0.000 0.967 165 R CB -0.343 29.989 30.300 0.053 0.000 0.862 165 R HN 0.195 nan 8.270 nan 0.000 0.436 166 A N 1.681 124.507 122.820 0.009 0.000 1.908 166 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 166 A C 2.161 179.797 177.584 0.086 0.000 1.181 166 A CA 1.653 53.704 52.037 0.023 0.000 0.627 166 A CB -0.550 18.412 19.000 -0.062 0.000 0.818 166 A HN 0.282 nan 8.150 nan 0.000 0.445 167 R N -0.490 120.087 120.500 0.129 0.000 2.096 167 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 167 R C 2.169 178.541 176.300 0.120 0.000 1.127 167 R CA 1.443 57.649 56.100 0.176 0.000 0.968 167 R CB -0.243 30.231 30.300 0.289 0.000 0.861 167 R HN 0.496 nan 8.270 nan 0.000 0.440 168 R N -0.355 120.204 120.500 0.099 0.000 2.189 168 R HA 0.004 4.344 4.340 -0.000 0.000 0.218 168 R C 1.464 177.798 176.300 0.057 0.000 1.074 168 R CA 0.898 57.039 56.100 0.068 0.000 0.991 168 R CB 0.137 30.474 30.300 0.062 0.000 0.883 168 R HN 0.268 nan 8.270 nan 0.000 0.457 169 R N -0.129 120.410 120.500 0.066 0.000 1.996 169 R HA 0.268 4.608 4.340 -0.000 0.000 0.120 169 R C 1.208 177.546 176.300 0.064 0.000 1.829 169 R CA -0.386 55.750 56.100 0.060 0.000 1.637 169 R CB 0.109 30.448 30.300 0.065 0.000 1.313 169 R HN -0.082 nan 8.270 nan 0.000 0.487 170 R N 1.213 121.757 120.500 0.073 0.000 2.466 170 R HA 0.195 4.535 4.340 -0.000 0.000 0.279 170 R C -0.472 175.889 176.300 0.102 0.000 0.976 170 R CA -0.035 56.109 56.100 0.073 0.000 1.081 170 R CB 0.307 30.641 30.300 0.057 0.000 1.215 170 R HN 0.341 nan 8.270 nan 0.000 0.546 171 K N 1.293 121.759 120.400 0.110 0.000 3.077 171 K HA -0.224 4.096 4.320 -0.000 0.000 0.264 171 K C -0.688 176.007 176.600 0.157 0.000 1.008 171 K CA 0.823 57.187 56.287 0.127 0.000 0.740 171 K CB -1.256 31.317 32.500 0.122 0.000 1.273 171 K HN 0.381 nan 8.250 nan 0.000 0.477 172 H N 0.160 119.245 119.070 0.026 0.000 2.782 172 H HA 0.458 5.014 4.556 -0.000 0.000 0.347 172 H C -1.674 173.632 175.328 -0.038 0.000 1.038 172 H CA -0.934 55.117 56.048 0.005 0.000 1.255 172 H CB 1.465 31.231 29.762 0.006 0.000 1.623 172 H HN 0.087 nan 8.280 nan 0.000 0.525 173 L N 4.412 125.411 121.223 -0.373 0.000 2.356 173 L HA 0.429 4.769 4.340 -0.000 0.000 0.277 173 L C -0.883 175.799 176.870 -0.314 0.000 0.996 173 L CA -0.152 54.494 54.840 -0.323 0.000 0.822 173 L CB 2.004 43.713 42.059 -0.583 0.000 1.256 173 L HN 0.586 nan 8.230 nan 0.000 0.413 174 T N 5.813 120.301 114.554 -0.110 0.000 2.791 174 T HA 0.452 4.802 4.350 -0.000 0.000 0.288 174 T C -0.699 173.952 174.700 -0.081 0.000 0.999 174 T CA -0.295 61.777 62.100 -0.046 0.000 0.952 174 T CB 1.047 69.981 68.868 0.109 0.000 0.938 174 T HN 0.534 nan 8.240 nan 0.000 0.444 175 L N 5.269 126.464 121.223 -0.046 0.000 2.331 175 L HA 0.589 4.929 4.340 -0.000 0.000 0.278 175 L C -0.806 175.974 176.870 -0.150 0.000 1.106 175 L CA -0.027 54.820 54.840 0.012 0.000 0.824 175 L CB 0.587 42.778 42.059 0.219 0.000 1.142 175 L HN 0.423 nan 8.230 nan 0.000 0.443 176 V N 6.424 126.231 119.914 -0.180 0.000 2.378 176 V HA 0.534 4.654 4.120 -0.000 0.000 0.288 176 V C -0.139 175.854 176.094 -0.168 0.000 1.016 176 V CA -0.450 61.665 62.300 -0.308 0.000 0.840 176 V CB 0.774 32.405 31.823 -0.319 0.000 0.994 176 V HN 0.925 nan 8.190 nan 0.000 0.431 177 H N 4.045 122.976 119.070 -0.231 0.000 3.870 177 H HA 0.558 5.114 4.556 -0.000 0.000 0.354 177 H C -1.082 174.257 175.328 0.019 0.000 1.614 177 H CA -0.736 55.309 56.048 -0.006 0.000 1.119 177 H CB 2.051 31.904 29.762 0.152 0.000 1.548 177 H HN 0.429 nan 8.280 nan 0.000 0.751 178 K N 1.132 121.826 120.400 0.490 0.000 3.157 178 K HA 0.167 4.487 4.320 -0.000 0.000 0.173 178 K C 0.293 177.127 176.600 0.389 0.000 1.127 178 K CA 0.421 56.905 56.287 0.328 0.000 0.849 178 K CB -0.123 32.424 32.500 0.079 0.000 1.038 178 K HN 0.592 nan 8.250 nan 0.000 0.603 179 T N -1.615 113.220 114.554 0.469 0.000 2.962 179 T HA -0.130 4.220 4.350 -0.000 0.000 0.270 179 T C 1.380 176.133 174.700 0.087 0.000 1.088 179 T CA 1.342 63.561 62.100 0.200 0.000 1.127 179 T CB -0.329 68.512 68.868 -0.045 0.000 0.883 179 T HN 0.428 nan 8.240 nan 0.000 0.493 180 N N 2.240 120.984 118.700 0.074 0.000 2.396 180 N HA -0.054 4.685 4.740 -0.000 0.000 0.180 180 N C 1.682 177.161 175.510 -0.051 0.000 1.028 180 N CA 1.445 54.479 53.050 -0.026 0.000 0.893 180 N CB -0.361 38.075 38.487 -0.086 0.000 0.967 180 N HN 0.619 nan 8.380 nan 0.000 0.440 181 V N -3.640 116.257 119.914 -0.030 0.000 3.431 181 V HA 0.384 4.504 4.120 -0.000 0.000 0.255 181 V C 0.711 176.821 176.094 0.027 0.000 1.403 181 V CA -0.240 62.052 62.300 -0.014 0.000 1.101 181 V CB -0.230 31.585 31.823 -0.013 0.000 0.891 181 V HN 0.007 nan 8.190 nan 0.000 0.446 182 L N 3.429 124.709 121.223 0.095 0.000 2.389 182 L HA 0.352 4.692 4.340 -0.000 0.000 0.265 182 L C 1.722 178.623 176.870 0.052 0.000 1.167 182 L CA 0.514 55.436 54.840 0.138 0.000 1.045 182 L CB 0.577 42.808 42.059 0.286 0.000 1.351 182 L HN 0.453 nan 8.230 nan 0.000 0.419 183 T N -2.950 111.494 114.554 -0.183 0.000 3.014 183 T HA -0.020 4.329 4.350 -0.000 0.000 0.263 183 T C 1.391 175.860 174.700 -0.385 0.000 1.078 183 T CA 0.624 62.515 62.100 -0.348 0.000 1.135 183 T CB -0.128 68.418 68.868 -0.537 0.000 0.895 183 T HN 0.265 nan 8.240 nan 0.000 0.480 184 F N 2.386 122.380 119.950 0.074 0.000 2.123 184 F HA 0.455 4.981 4.527 -0.000 0.000 0.289 184 F C 3.038 178.891 175.800 0.089 0.000 1.099 184 F CA 0.410 58.450 58.000 0.066 0.000 1.234 184 F CB -1.276 37.760 39.000 0.059 0.000 1.034 184 F HN 0.216 nan 8.300 nan 0.000 0.479 185 A N 0.763 123.766 122.820 0.305 0.000 1.902 185 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 185 A C 2.532 180.222 177.584 0.177 0.000 1.181 185 A CA 1.895 54.112 52.037 0.301 0.000 0.623 185 A CB -1.686 17.550 19.000 0.393 0.000 0.818 185 A HN 0.425 nan 8.150 nan 0.000 0.443 186 G N -0.523 108.298 108.800 0.036 0.000 2.476 186 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.218 186 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.218 186 G C 1.555 176.423 174.900 -0.054 0.000 1.164 186 G CA 1.384 46.379 45.100 -0.176 0.000 0.768 186 G HN 0.748 nan 8.290 nan 0.000 0.560 187 G N 0.647 109.440 108.800 -0.011 0.000 2.418 187 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 187 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 187 G C 1.751 176.665 174.900 0.024 0.000 1.158 187 G CA 1.061 46.157 45.100 -0.007 0.000 0.771 187 G HN 0.433 nan 8.290 nan 0.000 0.545 188 L N -0.410 120.844 121.223 0.053 0.000 1.989 188 L HA 0.010 4.349 4.340 -0.000 0.000 0.211 188 L C 2.547 179.399 176.870 -0.030 0.000 1.071 188 L CA 1.698 56.544 54.840 0.011 0.000 0.749 188 L CB -0.738 41.326 42.059 0.009 0.000 0.890 188 L HN 0.385 nan 8.230 nan 0.000 0.431 189 W N -0.332 120.913 121.300 -0.092 0.000 2.315 189 W HA -0.239 4.420 4.660 -0.000 0.000 0.323 189 W C 2.675 179.177 176.519 -0.029 0.000 1.233 189 W CA 1.851 59.148 57.345 -0.079 0.000 1.267 189 W CB -0.669 28.670 29.460 -0.201 0.000 1.160 189 W HN 0.103 nan 8.180 nan 0.000 0.474 190 L N -0.003 121.322 121.223 0.170 0.000 2.013 190 L HA -0.290 4.049 4.340 -0.000 0.000 0.212 190 L C 2.552 179.461 176.870 0.065 0.000 1.073 190 L CA 1.790 56.681 54.840 0.084 0.000 0.753 190 L CB -0.629 41.407 42.059 -0.038 0.000 0.890 190 L HN 0.064 nan 8.230 nan 0.000 0.432 191 R N -1.373 119.148 120.500 0.034 0.000 2.115 191 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 191 R C 2.123 178.435 176.300 0.020 0.000 1.111 191 R CA 1.682 57.793 56.100 0.019 0.000 0.976 191 R CB -0.381 29.921 30.300 0.004 0.000 0.870 191 R HN 0.379 nan 8.270 nan 0.000 0.445 192 T N 0.640 115.195 114.554 0.001 0.000 2.708 192 T HA -0.106 4.243 4.350 -0.000 0.000 0.266 192 T C 1.981 176.721 174.700 0.067 0.000 1.037 192 T CA 1.336 63.424 62.100 -0.020 0.000 1.146 192 T CB -0.166 68.618 68.868 -0.139 0.000 0.865 192 T HN -0.014 nan 8.240 nan 0.000 0.435 193 V N 2.147 122.148 119.914 0.145 0.000 2.295 193 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 193 V C 2.386 178.636 176.094 0.260 0.000 1.049 193 V CA 1.767 64.242 62.300 0.291 0.000 1.024 193 V CB -0.606 31.383 31.823 0.276 0.000 0.648 193 V HN 0.426 nan 8.190 nan 0.000 0.447 194 D N -0.078 120.412 120.400 0.150 0.000 2.104 194 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 194 D C 2.183 178.506 176.300 0.038 0.000 0.994 194 D CA 1.510 55.566 54.000 0.093 0.000 0.830 194 D CB -0.196 40.638 40.800 0.057 0.000 0.959 194 D HN 0.574 nan 8.370 nan 0.000 0.452 195 E N 0.213 120.425 120.200 0.021 0.000 2.031 195 E HA -0.105 4.244 4.350 -0.000 0.000 0.193 195 E C 2.344 178.914 176.600 -0.051 0.000 0.994 195 E CA 0.685 57.078 56.400 -0.012 0.000 0.800 195 E CB 0.036 29.729 29.700 -0.011 0.000 0.752 195 E HN 0.050 nan 8.360 nan 0.000 0.447 196 V N 0.918 120.798 119.914 -0.056 0.000 2.407 196 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 196 V C 2.302 178.153 176.094 -0.406 0.000 1.055 196 V CA 1.830 64.043 62.300 -0.145 0.000 1.049 196 V CB -0.906 30.876 31.823 -0.068 0.000 0.662 196 V HN 0.429 nan 8.190 nan 0.000 0.455 197 G N -0.557 107.933 108.800 -0.516 0.000 2.535 197 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 197 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 197 G C 1.401 176.185 174.900 -0.193 0.000 1.122 197 G CA 0.348 45.099 45.100 -0.582 0.000 0.769 197 G HN 0.473 nan 8.290 nan 0.000 0.549 198 E N -0.213 119.907 120.200 -0.133 0.000 2.208 198 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 198 E C 2.107 178.635 176.600 -0.119 0.000 0.988 198 E CA 0.349 56.698 56.400 -0.085 0.000 0.828 198 E CB -0.215 29.447 29.700 -0.062 0.000 0.763 198 E HN 0.417 nan 8.360 nan 0.000 0.478 199 C N 0.184 119.381 119.300 -0.172 0.000 2.576 199 C HA 0.028 4.487 4.460 -0.000 0.000 0.267 199 C C 0.425 175.068 174.990 -0.577 0.000 1.364 199 C CA -0.158 58.666 59.018 -0.324 0.000 1.723 199 C CB -1.477 26.049 27.740 -0.356 0.000 1.778 199 C HN 0.234 nan 8.230 nan 0.000 0.572 200 Y N 0.242 120.419 120.300 -0.206 0.000 2.477 200 Y HA 0.239 4.789 4.550 -0.000 0.000 0.340 200 Y C -1.510 174.372 175.900 -0.029 0.000 0.987 200 Y CA -1.652 56.383 58.100 -0.109 0.000 1.127 200 Y CB 0.202 38.584 38.460 -0.130 0.000 1.139 200 Y HN 0.151 nan 8.280 nan 0.000 0.637 201 P HA -0.158 nan 4.420 nan 0.000 0.225 201 P C 0.725 178.075 177.300 0.083 0.000 1.148 201 P CA 1.442 64.572 63.100 0.050 0.000 0.779 201 P CB 0.391 32.094 31.700 0.006 0.000 0.780 202 D N -0.213 120.249 120.400 0.103 0.000 2.312 202 D HA -0.035 4.605 4.640 -0.000 0.000 0.211 202 D C 0.550 176.943 176.300 0.154 0.000 0.964 202 D CA 0.331 54.400 54.000 0.115 0.000 0.877 202 D CB -0.506 40.359 40.800 0.108 0.000 0.924 202 D HN 0.056 nan 8.370 nan 0.000 0.515 203 V N 1.247 121.291 119.914 0.217 0.000 2.370 203 V HA 0.118 4.238 4.120 -0.000 0.000 0.283 203 V C 0.258 176.449 176.094 0.161 0.000 1.023 203 V CA -0.992 61.440 62.300 0.219 0.000 0.857 203 V CB 1.481 33.511 31.823 0.346 0.000 0.985 203 V HN 0.050 nan 8.190 nan 0.000 0.443 204 E N 3.737 123.988 120.200 0.085 0.000 2.351 204 E HA 0.250 4.600 4.350 -0.000 0.000 0.266 204 E C -1.002 175.484 176.600 -0.191 0.000 1.031 204 E CA -0.251 56.155 56.400 0.009 0.000 0.911 204 E CB 1.038 30.794 29.700 0.094 0.000 0.986 204 E HN 0.519 nan 8.360 nan 0.000 0.446 205 V N 3.913 123.768 119.914 -0.098 0.000 2.394 205 V HA 0.567 4.687 4.120 -0.000 0.000 0.282 205 V C 0.198 176.216 176.094 -0.126 0.000 1.031 205 V CA -0.460 61.760 62.300 -0.134 0.000 0.881 205 V CB 1.007 32.863 31.823 0.055 0.000 0.982 205 V HN 0.778 nan 8.190 nan 0.000 0.451 206 A N 4.470 127.177 122.820 -0.188 0.000 2.350 206 A HA 0.890 5.210 4.320 -0.000 0.000 0.318 206 A C -1.581 176.030 177.584 0.045 0.000 1.132 206 A CA -0.633 51.390 52.037 -0.022 0.000 0.811 206 A CB 1.604 20.633 19.000 0.048 0.000 1.313 206 A HN 0.862 nan 8.150 nan 0.000 0.454 207 Y N 0.160 120.444 120.300 -0.026 0.000 2.425 207 Y HA 0.607 5.157 4.550 -0.000 0.000 0.344 207 Y C -0.534 175.320 175.900 -0.076 0.000 0.969 207 Y CA -0.313 57.757 58.100 -0.050 0.000 1.052 207 Y CB 1.735 40.155 38.460 -0.068 0.000 1.215 207 Y HN 0.723 nan 8.280 nan 0.000 0.451 208 Q N 4.406 123.538 119.800 -1.114 0.000 2.359 208 Q HA 0.291 4.630 4.340 -0.000 0.000 0.274 208 Q C -1.343 174.012 176.000 -1.074 0.000 1.074 208 Q CA -1.158 54.156 55.803 -0.816 0.000 0.810 208 Q CB 2.076 30.647 28.738 -0.279 0.000 1.342 208 Q HN 0.683 nan 8.270 nan 0.000 0.427 209 H N 1.152 119.951 119.070 -0.452 0.000 2.790 209 H HA -0.031 4.525 4.556 -0.000 0.000 0.358 209 H C 1.150 176.260 175.328 -0.363 0.000 1.103 209 H CA 0.079 55.959 56.048 -0.280 0.000 1.426 209 H CB 1.297 31.008 29.762 -0.085 0.000 1.424 209 H HN 0.496 nan 8.280 nan 0.000 0.599 210 V N 2.711 122.402 119.914 -0.371 0.000 2.392 210 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 210 V C 1.867 177.780 176.094 -0.301 0.000 1.059 210 V CA 2.533 64.534 62.300 -0.499 0.000 1.051 210 V CB -0.308 30.889 31.823 -1.045 0.000 0.658 210 V HN 0.872 nan 8.190 nan 0.000 0.455 211 D N 0.574 120.837 120.400 -0.230 0.000 2.117 211 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 211 D C 2.083 178.302 176.300 -0.135 0.000 0.982 211 D CA 1.673 55.582 54.000 -0.152 0.000 0.828 211 D CB -0.575 40.153 40.800 -0.121 0.000 0.967 211 D HN 0.532 nan 8.370 nan 0.000 0.464 212 A N 1.470 124.213 122.820 -0.129 0.000 1.898 212 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 212 A C 2.534 179.997 177.584 -0.202 0.000 1.181 212 A CA 2.423 54.347 52.037 -0.188 0.000 0.620 212 A CB -0.940 17.973 19.000 -0.145 0.000 0.819 212 A HN 0.373 nan 8.150 nan 0.000 0.442 213 A N -0.977 121.777 122.820 -0.109 0.000 1.902 213 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 213 A C 2.293 179.886 177.584 0.015 0.000 1.181 213 A CA 2.352 54.406 52.037 0.028 0.000 0.623 213 A CB -1.364 17.568 19.000 -0.114 0.000 0.818 213 A HN 0.428 nan 8.150 nan 0.000 0.443 214 T N 0.411 114.916 114.554 -0.082 0.000 2.635 214 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 214 T C 1.793 176.483 174.700 -0.016 0.000 1.040 214 T CA 1.751 63.817 62.100 -0.057 0.000 1.156 214 T CB -0.452 68.367 68.868 -0.081 0.000 0.863 214 T HN 0.435 nan 8.240 nan 0.000 0.430 215 I N 0.028 120.557 120.570 -0.068 0.000 2.163 215 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 215 I C 2.370 178.495 176.117 0.013 0.000 1.085 215 I CA 1.625 62.880 61.300 -0.073 0.000 1.347 215 I CB -0.386 37.512 38.000 -0.170 0.000 1.044 215 I HN 0.435 nan 8.210 nan 0.000 0.408 216 H N -0.371 118.713 119.070 0.023 0.000 2.421 216 H HA -0.121 4.434 4.556 -0.000 0.000 0.298 216 H C 2.416 177.799 175.328 0.092 0.000 1.087 216 H CA 0.891 56.948 56.048 0.015 0.000 1.330 216 H CB 0.080 29.823 29.762 -0.031 0.000 1.388 216 H HN 0.282 nan 8.280 nan 0.000 0.526 217 M N -0.060 119.719 119.600 0.298 0.000 2.202 217 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 217 M C 1.524 177.920 176.300 0.160 0.000 1.063 217 M CA 1.026 56.470 55.300 0.240 0.000 1.097 217 M CB 0.101 32.784 32.600 0.138 0.000 1.382 217 M HN 0.309 nan 8.290 nan 0.000 0.413 218 I N -0.470 120.167 120.570 0.112 0.000 2.235 218 I HA -0.144 4.026 4.170 -0.000 0.000 0.241 218 I C 2.601 178.761 176.117 0.071 0.000 1.085 218 I CA 1.915 63.261 61.300 0.077 0.000 1.378 218 I CB -1.715 36.314 38.000 0.048 0.000 1.076 218 I HN 0.343 nan 8.210 nan 0.000 0.415 219 T N -3.129 111.476 114.554 0.085 0.000 3.037 219 T HA 0.064 4.413 4.350 -0.000 0.000 0.251 219 T C 0.665 175.386 174.700 0.034 0.000 1.079 219 T CA 0.295 62.434 62.100 0.066 0.000 1.067 219 T CB 0.234 69.153 68.868 0.086 0.000 0.948 219 T HN 0.098 nan 8.240 nan 0.000 0.496 220 D N 1.375 121.783 120.400 0.012 0.000 3.256 220 D HA 0.271 4.911 4.640 -0.000 0.000 0.332 220 D C -2.075 174.101 176.300 -0.207 0.000 1.327 220 D CA -1.626 52.287 54.000 -0.146 0.000 0.735 220 D CB 1.014 41.607 40.800 -0.344 0.000 1.280 220 D HN 0.038 nan 8.370 nan 0.000 0.572 221 P HA -0.004 nan 4.420 nan 0.000 0.225 221 P C 1.529 178.833 177.300 0.007 0.000 1.148 221 P CA 0.590 63.736 63.100 0.076 0.000 0.779 221 P CB 0.177 32.026 31.700 0.248 0.000 0.780 222 G N 1.557 110.307 108.800 -0.084 0.000 2.498 222 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 222 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 222 G C 1.649 176.418 174.900 -0.218 0.000 1.119 222 G CA 0.217 45.261 45.100 -0.093 0.000 0.766 222 G HN 0.404 nan 8.290 nan 0.000 0.552 223 R N -0.931 119.294 120.500 -0.458 0.000 2.280 223 R HA 0.137 4.477 4.340 -0.000 0.000 0.207 223 R C -0.154 175.776 176.300 -0.617 0.000 1.043 223 R CA 0.078 55.805 56.100 -0.621 0.000 1.006 223 R CB -0.287 29.504 30.300 -0.848 0.000 0.885 223 R HN 0.217 nan 8.270 nan 0.000 0.467 224 F N 0.853 120.655 119.950 -0.248 0.000 2.399 224 F HA 0.259 4.786 4.527 -0.000 0.000 0.334 224 F C 0.880 176.646 175.800 -0.056 0.000 1.097 224 F CA -1.309 56.548 58.000 -0.238 0.000 1.076 224 F CB 1.516 40.160 39.000 -0.594 0.000 1.162 224 F HN -0.120 nan 8.300 nan 0.000 0.495 225 D N 0.780 121.311 120.400 0.219 0.000 3.013 225 D HA 0.160 4.800 4.640 -0.000 0.000 0.256 225 D C -0.697 175.735 176.300 0.220 0.000 1.573 225 D CA 0.692 54.814 54.000 0.204 0.000 1.197 225 D CB 0.296 41.185 40.800 0.148 0.000 1.041 225 D HN 0.103 nan 8.370 nan 0.000 0.304 226 V N 2.095 122.104 119.914 0.158 0.000 2.398 226 V HA 0.416 4.536 4.120 -0.000 0.000 0.286 226 V C 0.045 176.160 176.094 0.036 0.000 1.026 226 V CA -0.639 61.713 62.300 0.086 0.000 0.868 226 V CB 1.547 33.375 31.823 0.008 0.000 0.982 226 V HN 0.187 nan 8.190 nan 0.000 0.443 227 I N 4.815 125.383 120.570 -0.004 0.000 2.377 227 I HA 0.513 4.683 4.170 -0.000 0.000 0.293 227 I C -0.429 175.647 176.117 -0.069 0.000 0.987 227 I CA -0.705 60.533 61.300 -0.103 0.000 1.185 227 I CB 1.945 39.783 38.000 -0.270 0.000 1.341 227 I HN 0.357 nan 8.210 nan 0.000 0.455 228 V N 5.827 125.701 119.914 -0.066 0.000 2.555 228 V HA 0.715 4.835 4.120 -0.000 0.000 0.302 228 V C -0.405 175.665 176.094 -0.039 0.000 1.038 228 V CA 0.194 62.498 62.300 0.007 0.000 0.887 228 V CB 2.062 33.934 31.823 0.082 0.000 0.991 228 V HN 0.908 nan 8.190 nan 0.000 0.434 229 T N 3.422 117.926 114.554 -0.084 0.000 2.739 229 T HA 0.378 4.728 4.350 -0.000 0.000 0.303 229 T C -1.537 172.922 174.700 -0.402 0.000 1.389 229 T CA -0.243 61.654 62.100 -0.338 0.000 1.001 229 T CB 1.645 70.391 68.868 -0.204 0.000 1.436 229 T HN 0.968 nan 8.240 nan 0.000 0.500 230 D N 1.195 121.249 120.400 -0.576 0.000 2.451 230 D HA 0.261 4.901 4.640 -0.000 0.000 0.259 230 D C 1.027 177.206 176.300 -0.203 0.000 1.201 230 D CA -0.367 53.442 54.000 -0.317 0.000 1.028 230 D CB 0.306 40.878 40.800 -0.379 0.000 1.095 230 D HN 0.415 nan 8.370 nan 0.000 0.539 231 N N -0.570 118.028 118.700 -0.170 0.000 2.084 231 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 231 N C 1.649 176.843 175.510 -0.527 0.000 1.030 231 N CA 0.944 53.856 53.050 -0.230 0.000 0.849 231 N CB -0.433 37.959 38.487 -0.158 0.000 1.012 231 N HN 0.584 nan 8.380 nan 0.000 0.423 232 L N -0.902 119.836 121.223 -0.809 0.000 2.049 232 L HA -0.012 4.328 4.340 -0.000 0.000 0.203 232 L C 1.768 178.387 176.870 -0.418 0.000 1.074 232 L CA 0.984 55.245 54.840 -0.963 0.000 0.749 232 L CB -0.390 41.087 42.059 -0.969 0.000 0.907 232 L HN -0.060 nan 8.230 nan 0.000 0.439 233 F N 0.692 120.443 119.950 -0.332 0.000 2.216 233 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 233 F C 2.519 178.196 175.800 -0.205 0.000 1.085 233 F CA 0.959 58.803 58.000 -0.261 0.000 1.326 233 F CB -1.616 37.186 39.000 -0.329 0.000 1.027 233 F HN 0.149 nan 8.300 nan 0.000 0.497 234 G N -0.892 107.879 108.800 -0.048 0.000 2.448 234 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 234 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 234 G C 1.387 176.277 174.900 -0.017 0.000 1.135 234 G CA 0.930 46.003 45.100 -0.045 0.000 0.784 234 G HN 0.309 nan 8.290 nan 0.000 0.543 235 D N 0.678 121.068 120.400 -0.016 0.000 2.123 235 D HA -0.092 4.547 4.640 -0.000 0.000 0.196 235 D C 2.434 178.768 176.300 0.056 0.000 0.992 235 D CA 0.804 54.841 54.000 0.063 0.000 0.833 235 D CB -0.148 40.761 40.800 0.182 0.000 0.954 235 D HN 0.388 nan 8.370 nan 0.000 0.455 236 I N 0.865 121.464 120.570 0.049 0.000 2.235 236 I HA -0.122 4.047 4.170 -0.000 0.000 0.241 236 I C 2.532 178.660 176.117 0.019 0.000 1.085 236 I CA 0.706 62.033 61.300 0.045 0.000 1.378 236 I CB -0.409 37.625 38.000 0.057 0.000 1.076 236 I HN 0.108 nan 8.210 nan 0.000 0.415 237 I N -0.150 120.418 120.570 -0.004 0.000 2.493 237 I HA -0.192 3.978 4.170 -0.000 0.000 0.254 237 I C 2.526 178.648 176.117 0.007 0.000 1.160 237 I CA 1.819 63.102 61.300 -0.029 0.000 1.445 237 I CB -1.028 36.908 38.000 -0.107 0.000 1.086 237 I HN 0.296 nan 8.210 nan 0.000 0.433 238 T N -1.479 113.082 114.554 0.013 0.000 2.867 238 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 238 T C 1.398 176.112 174.700 0.023 0.000 1.057 238 T CA 1.563 63.677 62.100 0.024 0.000 1.136 238 T CB -0.486 68.388 68.868 0.010 0.000 0.874 238 T HN 0.341 nan 8.240 nan 0.000 0.466 239 D N 0.828 121.243 120.400 0.024 0.000 2.137 239 D HA 0.082 4.722 4.640 -0.000 0.000 0.202 239 D C 1.987 178.306 176.300 0.031 0.000 0.970 239 D CA 0.233 54.248 54.000 0.025 0.000 0.837 239 D CB -0.513 40.303 40.800 0.027 0.000 0.981 239 D HN 0.168 nan 8.370 nan 0.000 0.475 240 L N 1.275 122.518 121.223 0.035 0.000 2.013 240 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 240 L C 2.123 179.037 176.870 0.074 0.000 1.073 240 L CA 1.806 56.673 54.840 0.045 0.000 0.753 240 L CB -1.198 40.881 42.059 0.033 0.000 0.890 240 L HN 0.005 nan 8.230 nan 0.000 0.432 241 A N -0.904 121.976 122.820 0.101 0.000 1.883 241 A HA -0.160 4.159 4.320 -0.000 0.000 0.217 241 A C 2.453 180.051 177.584 0.023 0.000 1.186 241 A CA 2.192 54.315 52.037 0.143 0.000 0.624 241 A CB -1.116 17.985 19.000 0.169 0.000 0.822 241 A HN 0.557 nan 8.150 nan 0.000 0.444 242 A N -0.187 122.637 122.820 0.007 0.000 1.902 242 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 242 A C 2.537 180.129 177.584 0.014 0.000 1.181 242 A CA 2.248 54.282 52.037 -0.004 0.000 0.623 242 A CB -1.131 17.872 19.000 0.006 0.000 0.818 242 A HN 1.109 nan 8.150 nan 0.000 0.443 243 A N 0.054 122.890 122.820 0.028 0.000 1.859 243 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 243 A C 2.340 179.945 177.584 0.034 0.000 1.198 243 A CA 2.736 54.792 52.037 0.031 0.000 0.629 243 A CB -1.465 17.555 19.000 0.033 0.000 0.830 243 A HN 1.252 nan 8.150 nan 0.000 0.446 244 V N -3.488 116.455 119.914 0.048 0.000 2.913 244 V HA -0.164 3.955 4.120 -0.000 0.000 0.260 244 V C 1.847 177.961 176.094 0.035 0.000 1.098 244 V CA 1.742 64.075 62.300 0.054 0.000 1.121 244 V CB -1.571 30.309 31.823 0.095 0.000 0.714 244 V HN 0.515 nan 8.190 nan 0.000 0.487 245 C N 1.569 120.876 119.300 0.011 0.000 2.625 245 C HA 0.688 5.147 4.460 -0.000 0.000 0.285 245 C C 1.996 176.996 174.990 0.016 0.000 1.279 245 C CA 0.378 59.388 59.018 -0.015 0.000 1.698 245 C CB -1.325 26.369 27.740 -0.077 0.000 1.821 245 C HN 1.018 nan 8.230 nan 0.000 0.600 246 G N -0.085 108.730 108.800 0.025 0.000 2.179 246 G HA2 0.249 4.208 3.960 -0.000 0.000 0.220 246 G HA3 0.249 4.208 3.960 -0.000 0.000 0.220 246 G C 0.358 175.279 174.900 0.035 0.000 0.990 246 G CA -0.139 44.981 45.100 0.033 0.000 0.646 246 G HN 1.579 nan 8.290 nan 0.000 0.517 247 G N -1.190 107.630 108.800 0.033 0.000 2.375 247 G HA2 0.339 4.299 3.960 -0.000 0.000 0.663 247 G HA3 0.339 4.299 3.960 -0.000 0.000 0.663 247 G C 0.473 175.397 174.900 0.040 0.000 1.391 247 G CA -0.132 44.988 45.100 0.034 0.000 0.949 247 G HN 0.689 nan 8.290 nan 0.000 0.646 248 I N 1.081 121.675 120.570 0.041 0.000 2.300 248 I HA -0.177 3.993 4.170 -0.000 0.000 0.252 248 I C 2.807 178.974 176.117 0.084 0.000 1.119 248 I CA 2.555 63.885 61.300 0.050 0.000 1.384 248 I CB -1.192 36.837 38.000 0.049 0.000 1.062 248 I HN 0.835 nan 8.210 nan 0.000 0.426 249 G N 0.167 109.018 108.800 0.084 0.000 2.559 249 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.216 249 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.216 249 G C 1.391 176.358 174.900 0.113 0.000 1.126 249 G CA 0.131 45.294 45.100 0.106 0.000 0.778 249 G HN 0.416 nan 8.290 nan 0.000 0.543 250 L N 0.235 121.511 121.223 0.089 0.000 3.066 250 L HA 0.488 4.827 4.340 -0.000 0.000 0.265 250 L C 0.823 177.741 176.870 0.080 0.000 1.232 250 L CA -0.467 54.425 54.840 0.087 0.000 1.031 250 L CB 0.765 42.875 42.059 0.085 0.000 1.379 250 L HN 0.128 nan 8.230 nan 0.000 0.563 251 A N 0.536 123.393 122.820 0.063 0.000 2.305 251 A HA 0.867 5.187 4.320 -0.000 0.000 0.322 251 A C -0.106 177.485 177.584 0.011 0.000 1.187 251 A CA -0.213 51.843 52.037 0.032 0.000 0.825 251 A CB 1.000 20.008 19.000 0.014 0.000 1.164 251 A HN 0.182 nan 8.150 nan 0.000 0.498 252 A N 1.139 123.965 122.820 0.010 0.000 2.330 252 A HA 0.877 5.197 4.320 -0.000 0.000 0.329 252 A C 0.008 177.591 177.584 -0.002 0.000 1.135 252 A CA -0.311 51.728 52.037 0.002 0.000 0.817 252 A CB 1.420 20.437 19.000 0.029 0.000 1.269 252 A HN 1.517 nan 8.150 nan 0.000 0.469 253 S N -0.802 114.895 115.700 -0.005 0.000 2.546 253 S HA 0.746 5.216 4.470 -0.000 0.000 0.274 253 S C -0.365 174.218 174.600 -0.029 0.000 1.121 253 S CA 0.110 58.290 58.200 -0.033 0.000 0.887 253 S CB 1.605 64.755 63.200 -0.084 0.000 1.094 253 S HN 1.734 nan 8.310 nan 0.000 0.474 254 G N 2.505 111.246 108.800 -0.098 0.000 2.513 254 G HA2 0.525 4.485 3.960 -0.000 0.000 0.317 254 G HA3 0.525 4.485 3.960 -0.000 0.000 0.317 254 G C -1.498 173.115 174.900 -0.478 0.000 1.277 254 G CA -0.621 44.252 45.100 -0.379 0.000 0.955 254 G HN 0.616 nan 8.290 nan 0.000 0.484 255 N N 1.244 119.483 118.700 -0.769 0.000 2.479 255 N HA 0.469 5.209 4.740 -0.000 0.000 0.261 255 N C -1.018 173.894 175.510 -0.997 0.000 0.979 255 N CA -0.224 52.390 53.050 -0.727 0.000 0.930 255 N CB 2.125 40.196 38.487 -0.694 0.000 1.172 255 N HN 0.337 nan 8.380 nan 0.000 0.499 256 I N 0.682 120.894 120.570 -0.596 0.000 2.545 256 I HA 0.162 4.332 4.170 -0.000 0.000 0.292 256 I C -0.339 175.561 176.117 -0.361 0.000 1.040 256 I CA -0.795 60.219 61.300 -0.477 0.000 1.068 256 I CB 2.232 40.039 38.000 -0.322 0.000 1.251 256 I HN 0.230 nan 8.210 nan 0.000 0.424 257 D N 5.004 125.282 120.400 -0.203 0.000 2.396 257 D HA 0.386 5.026 4.640 -0.000 0.000 0.225 257 D C 0.605 176.921 176.300 0.026 0.000 1.121 257 D CA -0.301 53.550 54.000 -0.247 0.000 0.853 257 D CB 1.815 42.609 40.800 -0.010 0.000 1.043 257 D HN 0.612 nan 8.370 nan 0.000 0.500 258 A N 2.834 125.755 122.820 0.168 0.000 2.167 258 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 258 A C 1.907 179.622 177.584 0.218 0.000 1.151 258 A CA 1.227 53.408 52.037 0.241 0.000 0.735 258 A CB -0.538 18.617 19.000 0.258 0.000 0.802 258 A HN 0.632 nan 8.150 nan 0.000 0.467 259 T N -3.780 110.911 114.554 0.228 0.000 3.072 259 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 259 T C 1.111 175.894 174.700 0.139 0.000 1.127 259 T CA 0.864 63.062 62.100 0.162 0.000 1.107 259 T CB -0.346 68.618 68.868 0.160 0.000 0.910 259 T HN 0.557 nan 8.240 nan 0.000 0.513 260 R N -0.674 119.922 120.500 0.160 0.000 3.977 260 R HA -0.251 4.089 4.340 -0.000 0.000 0.428 260 R C 1.720 178.093 176.300 0.122 0.000 1.079 260 R CA 0.684 56.875 56.100 0.153 0.000 1.269 260 R CB -2.069 28.300 30.300 0.115 0.000 1.856 260 R HN 0.585 nan 8.270 nan 0.000 0.551 261 A N 0.544 123.431 122.820 0.111 0.000 1.908 261 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 261 A C 0.880 178.515 177.584 0.084 0.000 1.181 261 A CA 1.230 53.321 52.037 0.090 0.000 0.627 261 A CB -0.066 18.987 19.000 0.088 0.000 0.818 261 A HN 0.318 nan 8.150 nan 0.000 0.445 262 N N -0.188 118.564 118.700 0.087 0.000 2.466 262 N HA 0.411 5.151 4.740 -0.000 0.000 0.294 262 N C -3.026 172.553 175.510 0.116 0.000 1.129 262 N CA -1.728 51.364 53.050 0.070 0.000 0.931 262 N CB 1.028 39.522 38.487 0.010 0.000 1.193 262 N HN 0.116 nan 8.380 nan 0.000 0.500 263 P HA 0.138 nan 4.420 nan 0.000 0.275 263 P C -0.435 176.977 177.300 0.186 0.000 1.227 263 P CA -0.070 63.131 63.100 0.169 0.000 0.781 263 P CB 0.730 32.522 31.700 0.152 0.000 0.906 264 S N 2.123 117.877 115.700 0.090 0.000 2.652 264 S HA 0.527 4.997 4.470 -0.000 0.000 0.270 264 S C 0.229 174.590 174.600 -0.398 0.000 1.243 264 S CA -0.493 57.527 58.200 -0.301 0.000 0.999 264 S CB 0.495 63.284 63.200 -0.686 0.000 0.973 264 S HN 0.546 nan 8.310 nan 0.000 0.544 265 M N 2.286 121.324 119.600 -0.936 0.000 2.326 265 M HA 0.581 5.061 4.480 -0.000 0.000 0.306 265 M C -2.188 173.523 176.300 -0.982 0.000 1.054 265 M CA -0.451 54.456 55.300 -0.655 0.000 0.922 265 M CB 0.821 33.175 32.600 -0.410 0.000 1.632 265 M HN 0.567 nan 8.290 nan 0.000 0.436 266 F N 2.565 122.414 119.950 -0.169 0.000 2.551 266 F HA 0.637 5.163 4.527 -0.000 0.000 0.316 266 F C -0.358 175.373 175.800 -0.115 0.000 1.089 266 F CA -0.413 57.501 58.000 -0.143 0.000 0.915 266 F CB 1.959 40.893 39.000 -0.110 0.000 1.186 266 F HN 0.569 nan 8.300 nan 0.000 0.456 267 E N 1.759 121.971 120.200 0.021 0.000 2.401 267 E HA 0.444 4.793 4.350 -0.000 0.000 0.280 267 E C -3.356 173.193 176.600 -0.085 0.000 1.039 267 E CA -2.453 53.917 56.400 -0.049 0.000 0.814 267 E CB 2.523 32.161 29.700 -0.102 0.000 1.275 267 E HN 0.121 nan 8.360 nan 0.000 0.448 268 P HA -0.010 nan 4.420 nan 0.000 0.271 268 P C 0.802 177.926 177.300 -0.294 0.000 1.218 268 P CA -0.387 62.559 63.100 -0.257 0.000 0.780 268 P CB 1.246 32.635 31.700 -0.518 0.000 0.901 269 V N 1.079 120.880 119.914 -0.189 0.000 2.548 269 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 269 V C 1.317 177.347 176.094 -0.107 0.000 1.055 269 V CA 1.363 63.592 62.300 -0.118 0.000 1.065 269 V CB -2.005 29.792 31.823 -0.043 0.000 0.681 269 V HN 0.739 nan 8.190 nan 0.000 0.462 270 H N 0.365 119.433 119.070 -0.003 0.000 2.929 270 H HA 0.425 4.981 4.556 -0.000 0.000 0.358 270 H C 0.647 175.972 175.328 -0.005 0.000 1.111 270 H CA 0.028 56.075 56.048 -0.002 0.000 1.409 270 H CB 0.002 29.765 29.762 0.002 0.000 1.373 270 H HN 0.138 nan 8.280 nan 0.000 0.610 271 G N 0.161 109.090 108.800 0.215 0.000 2.508 271 G HA2 0.219 4.179 3.960 -0.000 0.000 0.278 271 G HA3 0.219 4.179 3.960 -0.000 0.000 0.278 271 G C 0.865 175.894 174.900 0.215 0.000 1.389 271 G CA -0.307 44.880 45.100 0.146 0.000 1.050 271 G HN 0.889 nan 8.290 nan 0.000 0.522 272 S N -1.348 114.415 115.700 0.106 0.000 2.522 272 S HA 0.254 4.723 4.470 -0.000 0.000 0.227 272 S C 1.644 176.273 174.600 0.048 0.000 0.986 272 S CA 1.126 59.376 58.200 0.084 0.000 0.929 272 S CB -0.353 62.877 63.200 0.050 0.000 0.769 272 S HN 2.152 nan 8.310 nan 0.000 0.529 273 A N 2.542 125.381 122.820 0.033 0.000 2.364 273 A HA -0.116 4.204 4.320 -0.000 0.000 0.288 273 A C -0.308 177.276 177.584 -0.000 0.000 1.433 273 A CA 0.659 52.696 52.037 0.000 0.000 0.757 273 A CB -1.912 17.062 19.000 -0.043 0.000 1.098 273 A HN 0.567 nan 8.150 nan 0.000 0.380 274 P HA -0.236 nan 4.420 nan 0.000 0.218 274 P C 0.973 178.276 177.300 0.006 0.000 1.154 274 P CA 1.796 64.905 63.100 0.014 0.000 0.872 274 P CB -0.024 31.688 31.700 0.020 0.000 0.790 275 D N -0.022 120.379 120.400 0.002 0.000 2.203 275 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 275 D C 1.766 178.062 176.300 -0.007 0.000 0.997 275 D CA 1.195 55.194 54.000 -0.002 0.000 0.863 275 D CB -0.397 40.401 40.800 -0.004 0.000 0.928 275 D HN 0.448 nan 8.370 nan 0.000 0.458 276 I N -3.518 117.044 120.570 -0.013 0.000 4.081 276 I HA 0.408 4.578 4.170 -0.000 0.000 0.333 276 I C 0.412 176.519 176.117 -0.016 0.000 1.413 276 I CA -0.562 60.727 61.300 -0.018 0.000 1.110 276 I CB 0.307 38.289 38.000 -0.030 0.000 1.082 276 I HN -0.269 nan 8.210 nan 0.000 0.402 277 A N 1.926 124.741 122.820 -0.009 0.000 2.561 277 A HA 0.412 4.732 4.320 -0.000 0.000 0.251 277 A C 1.535 179.118 177.584 -0.001 0.000 1.062 277 A CA 0.913 52.948 52.037 -0.003 0.000 0.761 277 A CB -0.802 18.202 19.000 0.008 0.000 0.986 277 A HN 1.228 nan 8.150 nan 0.000 0.510 278 G N 1.677 110.475 108.800 -0.003 0.000 2.175 278 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.244 278 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.244 278 G C 0.545 175.442 174.900 -0.005 0.000 0.982 278 G CA 0.576 45.675 45.100 -0.002 0.000 0.641 278 G HN 0.820 nan 8.290 nan 0.000 0.527 279 Q N -0.144 119.651 119.800 -0.009 0.000 2.282 279 Q HA 0.416 4.755 4.340 -0.000 0.000 0.206 279 Q C 1.755 177.748 176.000 -0.011 0.000 0.878 279 Q CA 0.314 56.112 55.803 -0.009 0.000 0.944 279 Q CB 0.728 29.460 28.738 -0.010 0.000 1.100 279 Q HN 1.442 nan 8.270 nan 0.000 0.509 280 G N 1.704 110.496 108.800 -0.014 0.000 2.283 280 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.280 280 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.280 280 G C 0.580 175.469 174.900 -0.018 0.000 1.029 280 G CA 0.577 45.667 45.100 -0.016 0.000 0.840 280 G HN 0.453 nan 8.290 nan 0.000 0.505 281 I N 0.064 120.620 120.570 -0.023 0.000 2.867 281 I HA 0.223 4.392 4.170 -0.000 0.000 0.265 281 I C 1.998 178.092 176.117 -0.038 0.000 1.162 281 I CA 0.566 61.850 61.300 -0.026 0.000 1.471 281 I CB -0.070 37.914 38.000 -0.026 0.000 1.123 281 I HN 0.383 nan 8.210 nan 0.000 0.440 282 A N 1.876 124.664 122.820 -0.052 0.000 2.492 282 A HA -0.012 4.308 4.320 -0.000 0.000 0.254 282 A C -0.142 177.404 177.584 -0.065 0.000 1.091 282 A CA 0.040 52.025 52.037 -0.086 0.000 0.768 282 A CB -0.145 18.794 19.000 -0.102 0.000 1.028 282 A HN 0.196 nan 8.150 nan 0.000 0.498 283 D N 3.863 124.223 120.400 -0.065 0.000 2.339 283 D HA 0.211 4.851 4.640 -0.000 0.000 0.256 283 D C -1.459 174.836 176.300 -0.009 0.000 1.214 283 D CA -1.630 52.355 54.000 -0.025 0.000 0.877 283 D CB 1.160 41.963 40.800 0.006 0.000 1.111 283 D HN 0.310 nan 8.370 nan 0.000 0.478 284 P HA 0.019 nan 4.420 nan 0.000 0.249 284 P C 0.992 178.300 177.300 0.014 0.000 1.229 284 P CA 0.070 63.179 63.100 0.015 0.000 0.788 284 P CB 0.398 32.086 31.700 -0.020 0.000 1.072 285 T N 0.596 115.155 114.554 0.007 0.000 2.720 285 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 285 T C 1.997 176.711 174.700 0.023 0.000 1.037 285 T CA 1.960 64.063 62.100 0.004 0.000 1.144 285 T CB -0.566 68.332 68.868 0.050 0.000 0.864 285 T HN 0.138 nan 8.240 nan 0.000 0.444 286 A N 1.283 124.143 122.820 0.066 0.000 1.930 286 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 286 A C 2.636 180.238 177.584 0.031 0.000 1.175 286 A CA 1.718 53.793 52.037 0.062 0.000 0.627 286 A CB -1.019 18.050 19.000 0.115 0.000 0.815 286 A HN 0.508 nan 8.150 nan 0.000 0.443 287 A N -0.254 122.594 122.820 0.048 0.000 1.972 287 A HA -0.050 4.269 4.320 -0.000 0.000 0.219 287 A C 2.081 179.669 177.584 0.006 0.000 1.169 287 A CA 1.490 53.539 52.037 0.019 0.000 0.635 287 A CB -0.531 18.495 19.000 0.044 0.000 0.810 287 A HN 0.499 nan 8.150 nan 0.000 0.446 288 I N -1.026 119.543 120.570 -0.001 0.000 2.286 288 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 288 I C 2.660 178.764 176.117 -0.021 0.000 1.104 288 I CA 1.228 62.517 61.300 -0.019 0.000 1.397 288 I CB -0.271 37.707 38.000 -0.037 0.000 1.072 288 I HN 0.307 nan 8.210 nan 0.000 0.417 289 M N 0.238 119.830 119.600 -0.014 0.000 2.106 289 M HA -0.259 4.221 4.480 -0.000 0.000 0.259 289 M C 2.575 178.876 176.300 0.001 0.000 1.068 289 M CA 2.319 57.617 55.300 -0.003 0.000 1.100 289 M CB -0.571 32.038 32.600 0.015 0.000 1.351 289 M HN 0.394 nan 8.290 nan 0.000 0.404 290 S N -0.207 115.498 115.700 0.008 0.000 2.399 290 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 290 S C 1.783 176.367 174.600 -0.027 0.000 1.022 290 S CA 1.299 59.517 58.200 0.031 0.000 0.983 290 S CB -0.701 62.528 63.200 0.049 0.000 0.803 290 S HN 0.304 nan 8.310 nan 0.000 0.480 291 V N 2.314 122.201 119.914 -0.044 0.000 2.358 291 V HA -0.078 4.042 4.120 -0.000 0.000 0.246 291 V C 3.168 179.181 176.094 -0.135 0.000 1.047 291 V CA 1.567 63.813 62.300 -0.089 0.000 1.035 291 V CB -1.504 30.286 31.823 -0.054 0.000 0.658 291 V HN 0.685 nan 8.190 nan 0.000 0.452 292 A N -0.174 122.592 122.820 -0.090 0.000 1.917 292 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 292 A C 2.209 179.715 177.584 -0.131 0.000 1.182 292 A CA 2.022 54.011 52.037 -0.081 0.000 0.633 292 A CB -0.572 18.409 19.000 -0.031 0.000 0.819 292 A HN 0.508 nan 8.150 nan 0.000 0.448 293 L N -1.153 119.977 121.223 -0.154 0.000 2.017 293 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 293 L C 2.655 179.158 176.870 -0.611 0.000 1.073 293 L CA 1.524 56.242 54.840 -0.205 0.000 0.745 293 L CB -0.591 41.463 42.059 -0.009 0.000 0.894 293 L HN 0.529 nan 8.230 nan 0.000 0.432 294 L N -0.245 120.372 121.223 -1.010 0.000 2.042 294 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 294 L C 2.477 179.035 176.870 -0.521 0.000 1.076 294 L CA 1.488 55.533 54.840 -1.324 0.000 0.749 294 L CB -0.076 41.540 42.059 -0.739 0.000 0.893 294 L HN 0.161 nan 8.230 nan 0.000 0.432 295 L N -1.438 119.592 121.223 -0.322 0.000 2.072 295 L HA -0.183 4.157 4.340 -0.000 0.000 0.205 295 L C 2.736 179.480 176.870 -0.209 0.000 1.079 295 L CA 1.228 55.947 54.840 -0.202 0.000 0.752 295 L CB -0.638 41.334 42.059 -0.146 0.000 0.906 295 L HN 0.237 nan 8.230 nan 0.000 0.436 296 S N -0.791 114.811 115.700 -0.164 0.000 2.359 296 S HA -0.328 4.141 4.470 -0.000 0.000 0.223 296 S C 2.077 176.629 174.600 -0.079 0.000 1.039 296 S CA 1.943 60.090 58.200 -0.088 0.000 1.042 296 S CB -0.307 62.908 63.200 0.026 0.000 0.915 296 S HN 0.600 nan 8.310 nan 0.000 0.439 297 H N 0.889 119.869 119.070 -0.151 0.000 2.353 297 H HA 0.019 4.575 4.556 -0.000 0.000 0.298 297 H C 1.701 177.002 175.328 -0.045 0.000 1.103 297 H CA 2.029 58.056 56.048 -0.034 0.000 1.293 297 H CB -0.402 29.385 29.762 0.042 0.000 1.372 297 H HN 0.369 nan 8.280 nan 0.000 0.501 298 L N -0.768 120.330 121.223 -0.207 0.000 2.610 298 L HA 0.115 4.454 4.340 -0.000 0.000 0.232 298 L C 1.720 178.440 176.870 -0.250 0.000 1.149 298 L CA 0.643 55.349 54.840 -0.222 0.000 0.872 298 L CB -0.062 41.932 42.059 -0.108 0.000 0.992 298 L HN 0.742 nan 8.230 nan 0.000 0.447 299 G N -0.297 108.269 108.800 -0.390 0.000 2.157 299 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.239 299 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.239 299 G C 0.266 174.722 174.900 -0.740 0.000 0.982 299 G CA -0.320 44.389 45.100 -0.653 0.000 0.650 299 G HN 0.340 nan 8.290 nan 0.000 0.527 300 E N 1.348 121.272 120.200 -0.460 0.000 2.467 300 E HA 0.132 4.482 4.350 -0.000 0.000 0.321 300 E C 1.200 177.657 176.600 -0.239 0.000 1.388 300 E CA -0.337 55.904 56.400 -0.264 0.000 1.508 300 E CB -0.337 29.270 29.700 -0.155 0.000 1.250 300 E HN 0.641 nan 8.360 nan 0.000 0.500 301 H N -0.251 118.809 119.070 -0.017 0.000 2.457 301 H HA -0.125 4.431 4.556 -0.000 0.000 0.294 301 H C 1.672 176.996 175.328 -0.007 0.000 1.064 301 H CA 1.261 57.303 56.048 -0.010 0.000 1.330 301 H CB 0.224 29.984 29.762 -0.002 0.000 1.395 301 H HN 0.386 nan 8.280 nan 0.000 0.541 302 D N 1.010 121.465 120.400 0.091 0.000 2.084 302 D HA -0.083 4.557 4.640 -0.000 0.000 0.196 302 D C 2.418 178.731 176.300 0.022 0.000 0.985 302 D CA 1.496 55.527 54.000 0.052 0.000 0.826 302 D CB -0.103 40.719 40.800 0.036 0.000 0.978 302 D HN 0.178 nan 8.370 nan 0.000 0.456 303 A N 0.660 123.478 122.820 -0.003 0.000 1.877 303 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 303 A C 2.451 180.027 177.584 -0.015 0.000 1.186 303 A CA 2.416 54.444 52.037 -0.016 0.000 0.620 303 A CB -1.314 17.666 19.000 -0.034 0.000 0.822 303 A HN 0.382 nan 8.150 nan 0.000 0.443 304 A N -0.237 122.571 122.820 -0.019 0.000 1.940 304 A HA 0.098 4.418 4.320 -0.000 0.000 0.219 304 A C 2.469 180.061 177.584 0.014 0.000 1.176 304 A CA 2.273 54.302 52.037 -0.013 0.000 0.631 304 A CB -0.927 18.065 19.000 -0.013 0.000 0.814 304 A HN 1.096 nan 8.150 nan 0.000 0.446 305 A N -0.612 122.227 122.820 0.033 0.000 1.929 305 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 305 A C 2.215 179.812 177.584 0.023 0.000 1.176 305 A CA 1.231 53.290 52.037 0.036 0.000 0.628 305 A CB -0.384 18.642 19.000 0.045 0.000 0.816 305 A HN 0.539 nan 8.150 nan 0.000 0.444 306 R N -0.514 119.995 120.500 0.015 0.000 2.073 306 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 306 R C 2.030 178.330 176.300 0.000 0.000 1.134 306 R CA 1.536 57.640 56.100 0.007 0.000 0.952 306 R CB -0.600 29.702 30.300 0.002 0.000 0.850 306 R HN 0.384 nan 8.270 nan 0.000 0.433 307 V N 1.756 121.666 119.914 -0.006 0.000 2.287 307 V HA -0.273 3.846 4.120 -0.000 0.000 0.248 307 V C 1.671 177.758 176.094 -0.012 0.000 1.053 307 V CA 1.985 64.276 62.300 -0.015 0.000 1.027 307 V CB -0.498 31.310 31.823 -0.024 0.000 0.646 307 V HN 0.295 nan 8.190 nan 0.000 0.447 308 D N 0.072 120.475 120.400 0.004 0.000 2.104 308 D HA -0.168 4.471 4.640 -0.000 0.000 0.194 308 D C 2.390 178.697 176.300 0.012 0.000 0.994 308 D CA 1.386 55.397 54.000 0.019 0.000 0.830 308 D CB -0.333 40.498 40.800 0.052 0.000 0.959 308 D HN 0.427 nan 8.370 nan 0.000 0.452 309 R N 0.731 121.242 120.500 0.018 0.000 2.096 309 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 309 R C 2.294 178.595 176.300 0.002 0.000 1.127 309 R CA 1.193 57.303 56.100 0.017 0.000 0.968 309 R CB -0.310 30.002 30.300 0.019 0.000 0.861 309 R HN 0.118 nan 8.270 nan 0.000 0.440 310 A N 0.887 123.705 122.820 -0.004 0.000 1.930 310 A HA -0.074 4.245 4.320 -0.000 0.000 0.217 310 A C 2.408 179.991 177.584 -0.002 0.000 1.175 310 A CA 1.099 53.134 52.037 -0.002 0.000 0.627 310 A CB -0.424 18.570 19.000 -0.009 0.000 0.815 310 A HN 0.091 nan 8.150 nan 0.000 0.443 311 V N 0.259 120.151 119.914 -0.036 0.000 2.287 311 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 311 V C 2.422 178.437 176.094 -0.131 0.000 1.053 311 V CA 2.444 64.699 62.300 -0.075 0.000 1.027 311 V CB -0.953 30.777 31.823 -0.155 0.000 0.646 311 V HN 0.652 nan 8.190 nan 0.000 0.447 312 E N 0.260 120.373 120.200 -0.146 0.000 2.058 312 E HA -0.217 4.132 4.350 -0.000 0.000 0.194 312 E C 2.342 178.909 176.600 -0.055 0.000 0.997 312 E CA 1.386 57.714 56.400 -0.119 0.000 0.801 312 E CB -0.415 29.294 29.700 0.016 0.000 0.746 312 E HN 0.601 nan 8.360 nan 0.000 0.450 313 A N 1.244 124.054 122.820 -0.016 0.000 1.883 313 A HA -0.281 4.038 4.320 -0.000 0.000 0.217 313 A C 2.027 179.608 177.584 -0.005 0.000 1.186 313 A CA 2.166 54.203 52.037 -0.001 0.000 0.624 313 A CB -0.953 18.057 19.000 0.016 0.000 0.822 313 A HN 0.422 nan 8.150 nan 0.000 0.444 314 H N -0.092 118.944 119.070 -0.057 0.000 2.352 314 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 314 H C 1.639 176.935 175.328 -0.053 0.000 1.097 314 H CA 2.099 58.116 56.048 -0.053 0.000 1.311 314 H CB -0.351 29.373 29.762 -0.063 0.000 1.377 314 H HN 0.370 nan 8.280 nan 0.000 0.504 315 L N -0.374 120.594 121.223 -0.425 0.000 2.072 315 L HA -0.002 4.338 4.340 -0.000 0.000 0.205 315 L C 2.870 179.601 176.870 -0.232 0.000 1.079 315 L CA 0.816 55.397 54.840 -0.432 0.000 0.752 315 L CB -0.683 41.222 42.059 -0.256 0.000 0.906 315 L HN 0.467 nan 8.230 nan 0.000 0.436 316 A N 0.004 122.745 122.820 -0.131 0.000 1.978 316 A HA -0.203 4.116 4.320 -0.000 0.000 0.220 316 A C 2.239 179.779 177.584 -0.074 0.000 1.170 316 A CA 2.306 54.303 52.037 -0.067 0.000 0.636 316 A CB -0.693 18.290 19.000 -0.028 0.000 0.810 316 A HN 0.524 nan 8.150 nan 0.000 0.448 317 T N -2.931 111.565 114.554 -0.097 0.000 3.010 317 T HA 0.094 4.444 4.350 -0.000 0.000 0.257 317 T C 1.684 176.342 174.700 -0.070 0.000 1.020 317 T CA 0.403 62.467 62.100 -0.061 0.000 0.938 317 T CB -0.151 68.703 68.868 -0.024 0.000 1.049 317 T HN 0.679 nan 8.240 nan 0.000 0.522 318 R N 2.255 122.664 120.500 -0.152 0.000 2.083 318 R HA 0.216 4.556 4.340 -0.000 0.000 0.237 318 R C 1.598 177.867 176.300 -0.052 0.000 1.137 318 R CA 1.026 57.060 56.100 -0.111 0.000 0.951 318 R CB -1.689 28.466 30.300 -0.242 0.000 0.851 318 R HN 0.473 nan 8.270 nan 0.000 0.434 319 G N 0.189 108.952 108.800 -0.062 0.000 2.939 319 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.278 319 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.278 319 G C 0.558 175.446 174.900 -0.020 0.000 1.487 319 G CA 0.496 45.576 45.100 -0.033 0.000 0.935 319 G HN 0.519 nan 8.290 nan 0.000 0.553 320 S N -0.502 115.191 115.700 -0.012 0.000 2.440 320 S HA -0.072 4.398 4.470 -0.000 0.000 0.238 320 S C 1.099 175.698 174.600 -0.001 0.000 1.010 320 S CA 1.721 59.917 58.200 -0.007 0.000 0.972 320 S CB -0.453 62.745 63.200 -0.005 0.000 0.774 320 S HN 1.265 nan 8.310 nan 0.000 0.501 321 E N 2.109 122.310 120.200 0.001 0.000 2.493 321 E HA -0.012 4.338 4.350 -0.000 0.000 0.255 321 E C -0.023 176.584 176.600 0.011 0.000 0.999 321 E CA -0.424 55.980 56.400 0.006 0.000 0.934 321 E CB 0.397 30.101 29.700 0.008 0.000 0.940 321 E HN 0.075 nan 8.360 nan 0.000 0.473 322 R N 4.306 124.813 120.500 0.010 0.000 2.298 322 R HA 0.228 4.567 4.340 -0.000 0.000 0.310 322 R C -0.398 175.913 176.300 0.017 0.000 1.068 322 R CA -0.264 55.845 56.100 0.015 0.000 0.957 322 R CB 0.314 30.619 30.300 0.008 0.000 1.003 322 R HN 0.626 nan 8.270 nan 0.000 0.454 323 L N 2.432 123.672 121.223 0.028 0.000 2.387 323 L HA 0.496 4.835 4.340 -0.000 0.000 0.266 323 L C 0.656 177.532 176.870 0.009 0.000 1.059 323 L CA -0.927 53.928 54.840 0.025 0.000 0.801 323 L CB 1.408 43.497 42.059 0.050 0.000 1.223 323 L HN 0.598 nan 8.230 nan 0.000 0.456 324 A N 0.437 123.257 122.820 -0.000 0.000 2.304 324 A HA 0.332 4.652 4.320 -0.000 0.000 0.271 324 A C 1.136 178.708 177.584 -0.021 0.000 1.091 324 A CA -0.198 51.833 52.037 -0.010 0.000 0.812 324 A CB 0.452 19.445 19.000 -0.011 0.000 1.056 324 A HN 0.865 nan 8.150 nan 0.000 0.489 325 T N 1.242 115.782 114.554 -0.025 0.000 2.665 325 T HA -0.213 4.136 4.350 -0.000 0.000 0.268 325 T C 2.197 176.871 174.700 -0.043 0.000 1.035 325 T CA 2.515 64.594 62.100 -0.034 0.000 1.151 325 T CB -0.478 68.374 68.868 -0.027 0.000 0.862 325 T HN 0.981 nan 8.240 nan 0.000 0.438 326 S N 1.707 117.387 115.700 -0.033 0.000 2.406 326 S HA -0.123 4.346 4.470 -0.000 0.000 0.228 326 S C 1.606 176.180 174.600 -0.043 0.000 1.020 326 S CA 1.028 59.208 58.200 -0.034 0.000 0.965 326 S CB -0.448 62.738 63.200 -0.023 0.000 0.798 326 S HN 0.359 nan 8.310 nan 0.000 0.488 327 D N 2.011 122.388 120.400 -0.038 0.000 2.097 327 D HA -0.054 4.586 4.640 -0.000 0.000 0.195 327 D C 2.169 178.426 176.300 -0.072 0.000 0.989 327 D CA 1.119 55.096 54.000 -0.037 0.000 0.827 327 D CB -0.792 39.998 40.800 -0.017 0.000 0.966 327 D HN 0.313 nan 8.370 nan 0.000 0.456 328 V N 1.049 120.897 119.914 -0.109 0.000 2.255 328 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 328 V C 2.570 178.501 176.094 -0.271 0.000 1.051 328 V CA 2.187 64.326 62.300 -0.269 0.000 1.018 328 V CB -1.174 30.481 31.823 -0.280 0.000 0.641 328 V HN 0.283 nan 8.190 nan 0.000 0.445 329 G N -0.727 107.976 108.800 -0.162 0.000 2.440 329 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 329 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 329 G C 1.525 176.368 174.900 -0.095 0.000 1.154 329 G CA 0.773 45.800 45.100 -0.122 0.000 0.767 329 G HN 0.474 nan 8.290 nan 0.000 0.552 330 E N 0.478 120.633 120.200 -0.075 0.000 2.046 330 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 330 E C 2.686 179.257 176.600 -0.049 0.000 0.982 330 E CA 0.394 56.764 56.400 -0.050 0.000 0.800 330 E CB -0.301 29.378 29.700 -0.034 0.000 0.756 330 E HN 0.358 nan 8.360 nan 0.000 0.449 331 R N 0.299 120.764 120.500 -0.058 0.000 2.119 331 R HA -0.142 4.198 4.340 -0.000 0.000 0.246 331 R C 2.493 178.770 176.300 -0.038 0.000 1.146 331 R CA 1.423 57.503 56.100 -0.034 0.000 0.962 331 R CB -0.329 29.962 30.300 -0.015 0.000 0.863 331 R HN 0.199 nan 8.270 nan 0.000 0.442 332 I N -0.272 120.242 120.570 -0.093 0.000 2.193 332 I HA -0.205 3.964 4.170 -0.000 0.000 0.240 332 I C 2.518 178.609 176.117 -0.042 0.000 1.084 332 I CA 1.032 62.289 61.300 -0.073 0.000 1.365 332 I CB -0.407 37.520 38.000 -0.123 0.000 1.064 332 I HN 0.212 nan 8.210 nan 0.000 0.410 333 A N 0.898 123.690 122.820 -0.047 0.000 1.986 333 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 333 A C 2.497 180.069 177.584 -0.019 0.000 1.171 333 A CA 2.025 54.043 52.037 -0.031 0.000 0.640 333 A CB -0.807 18.174 19.000 -0.030 0.000 0.811 333 A HN 0.470 nan 8.150 nan 0.000 0.451 334 A N -0.559 122.251 122.820 -0.017 0.000 1.933 334 A HA 0.246 4.566 4.320 -0.000 0.000 0.218 334 A C 2.092 179.674 177.584 -0.003 0.000 1.175 334 A CA 1.715 53.747 52.037 -0.008 0.000 0.628 334 A CB -0.629 18.369 19.000 -0.005 0.000 0.814 334 A HN 1.186 nan 8.150 nan 0.000 0.444 335 A N -0.883 121.936 122.820 -0.002 0.000 2.462 335 A HA 0.570 4.889 4.320 -0.000 0.000 0.261 335 A C 0.666 178.250 177.584 0.000 0.000 1.323 335 A CA -0.397 51.642 52.037 0.003 0.000 0.913 335 A CB -0.394 18.612 19.000 0.011 0.000 1.028 335 A HN 0.410 nan 8.150 nan 0.000 0.511 336 L N 0.000 121.221 121.223 -0.004 0.000 2.949 336 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 336 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 336 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502