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 3ajv_1_D DATA FIRST_RESID 9 DATA SEQUENCE KASGVLIGDS VLVTDVEQAR SLYSCGYYGQ PLDVEKPRGA DFEGPLRLSL DATA SEQUENCE IESLYLAEKG VLEVAKPDGS SVGVEDLRTA VRGNPRFSML YNIYRDLRER DATA SEQUENCE GFVVRSGLKF GSDFAVYRLG PGIDAAPFIV HAYSPEDNID PVEIVRAGRL DATA SEQUENCE SHSVRKKFVF AVTRGGDVSY LMIDWFRP 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.592 176.600 -0.014 0.000 0.988 9 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 9 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 10 A N 0.450 123.259 122.820 -0.019 0.000 2.413 10 A HA 0.809 5.129 4.320 -0.000 0.000 0.307 10 A C -1.086 176.492 177.584 -0.010 0.000 1.087 10 A CA -0.295 51.737 52.037 -0.009 0.000 0.750 10 A CB 1.727 20.726 19.000 -0.002 0.000 1.296 10 A HN 0.184 nan 8.150 nan 0.000 0.423 11 S N -0.611 115.088 115.700 -0.001 0.000 2.500 11 S HA 0.827 5.297 4.470 -0.000 0.000 0.301 11 S C 0.040 174.643 174.600 0.005 0.000 1.092 11 S CA -0.081 58.118 58.200 -0.002 0.000 1.030 11 S CB 1.775 64.974 63.200 -0.001 0.000 1.031 11 S HN 1.421 nan 8.310 nan 0.000 0.483 12 G N 0.364 109.165 108.800 0.001 0.000 2.672 12 G HA2 0.642 4.602 3.960 -0.000 0.000 0.292 12 G HA3 0.642 4.602 3.960 -0.000 0.000 0.292 12 G C -1.717 173.183 174.900 0.001 0.000 1.375 12 G CA -0.549 44.554 45.100 0.006 0.000 0.890 12 G HN 0.641 nan 8.290 nan 0.000 0.476 13 V N 1.201 121.117 119.914 0.003 0.000 2.435 13 V HA 0.628 4.748 4.120 -0.000 0.000 0.290 13 V C -0.418 175.675 176.094 -0.002 0.000 1.030 13 V CA -0.912 61.389 62.300 0.001 0.000 0.881 13 V CB 1.234 33.059 31.823 0.003 0.000 0.983 13 V HN 0.758 nan 8.190 nan 0.000 0.445 14 L N 8.401 129.621 121.223 -0.005 0.000 2.360 14 L HA 0.558 4.898 4.340 -0.000 0.000 0.276 14 L C -0.460 176.409 176.870 -0.003 0.000 1.121 14 L CA 0.713 55.548 54.840 -0.007 0.000 0.845 14 L CB 0.655 42.708 42.059 -0.010 0.000 1.143 14 L HN 0.693 nan 8.230 nan 0.000 0.452 15 I N 6.194 126.763 120.570 -0.001 0.000 2.627 15 I HA 0.568 4.738 4.170 -0.000 0.000 0.288 15 I C 0.432 176.553 176.117 0.006 0.000 1.202 15 I CA 0.454 61.756 61.300 0.003 0.000 1.050 15 I CB 1.081 39.083 38.000 0.004 0.000 1.264 15 I HN 0.878 nan 8.210 nan 0.000 0.429 16 G N 7.126 115.932 108.800 0.011 0.000 2.550 16 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.277 16 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.277 16 G C -0.045 174.870 174.900 0.024 0.000 1.190 16 G CA 0.624 45.736 45.100 0.020 0.000 0.971 16 G HN 0.992 nan 8.290 nan 0.000 0.559 17 D N 0.550 120.971 120.400 0.035 0.000 2.895 17 D HA 0.482 5.122 4.640 -0.000 0.000 0.258 17 D C 0.601 176.879 176.300 -0.035 0.000 1.311 17 D CA 0.741 54.758 54.000 0.029 0.000 0.843 17 D CB -0.162 40.713 40.800 0.126 0.000 1.055 17 D HN 1.184 nan 8.370 nan 0.000 0.486 18 S N -1.489 114.195 115.700 -0.027 0.000 2.638 18 S HA 0.691 5.161 4.470 -0.000 0.000 0.274 18 S C -1.152 173.432 174.600 -0.026 0.000 1.157 18 S CA -0.778 57.398 58.200 -0.040 0.000 0.826 18 S CB 2.010 65.195 63.200 -0.024 0.000 1.139 18 S HN -0.046 nan 8.310 nan 0.000 0.474 19 V N 1.945 121.846 119.914 -0.022 0.000 2.487 19 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 19 V C -0.759 175.338 176.094 0.005 0.000 1.028 19 V CA -0.653 61.642 62.300 -0.009 0.000 0.860 19 V CB 1.309 33.125 31.823 -0.012 0.000 0.991 19 V HN 0.834 nan 8.190 nan 0.000 0.427 20 L N 5.233 126.461 121.223 0.009 0.000 2.295 20 L HA 0.589 4.929 4.340 -0.000 0.000 0.285 20 L C -0.519 176.366 176.870 0.026 0.000 1.035 20 L CA -0.786 54.065 54.840 0.019 0.000 0.806 20 L CB 1.888 43.956 42.059 0.016 0.000 1.214 20 L HN 0.336 nan 8.230 nan 0.000 0.426 21 V N 2.079 122.018 119.914 0.041 0.000 2.333 21 V HA 0.146 4.266 4.120 -0.000 0.000 0.274 21 V C 1.021 177.149 176.094 0.056 0.000 1.028 21 V CA -0.106 62.224 62.300 0.049 0.000 0.851 21 V CB 1.139 33.003 31.823 0.068 0.000 1.000 21 V HN 0.975 nan 8.190 nan 0.000 0.456 22 T N -0.196 114.383 114.554 0.041 0.000 3.037 22 T HA 0.053 4.403 4.350 -0.000 0.000 0.252 22 T C 0.568 175.290 174.700 0.037 0.000 1.073 22 T CA 0.047 62.170 62.100 0.040 0.000 1.091 22 T CB -0.065 68.819 68.868 0.026 0.000 0.935 22 T HN 0.560 nan 8.240 nan 0.000 0.488 23 D N 0.975 121.393 120.400 0.031 0.000 2.401 23 D HA 0.167 4.807 4.640 -0.000 0.000 0.254 23 D C 1.255 177.569 176.300 0.024 0.000 1.192 23 D CA -0.102 53.910 54.000 0.021 0.000 0.885 23 D CB 1.121 41.929 40.800 0.015 0.000 1.147 23 D HN -0.108 nan 8.370 nan 0.000 0.478 24 V N 4.233 124.150 119.914 0.006 0.000 2.407 24 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 24 V C 2.084 178.151 176.094 -0.044 0.000 1.055 24 V CA 1.868 64.156 62.300 -0.019 0.000 1.049 24 V CB -0.509 31.285 31.823 -0.048 0.000 0.662 24 V HN 0.693 nan 8.190 nan 0.000 0.455 25 E N -0.208 119.974 120.200 -0.030 0.000 2.072 25 E HA -0.244 4.106 4.350 -0.000 0.000 0.190 25 E C 2.047 178.645 176.600 -0.004 0.000 0.982 25 E CA 1.069 57.450 56.400 -0.032 0.000 0.803 25 E CB -0.562 29.123 29.700 -0.025 0.000 0.755 25 E HN 0.679 nan 8.360 nan 0.000 0.453 26 Q N 1.095 120.903 119.800 0.014 0.000 2.096 26 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 26 Q C 2.326 178.373 176.000 0.078 0.000 0.982 26 Q CA 1.841 57.665 55.803 0.035 0.000 0.850 26 Q CB -0.367 28.389 28.738 0.030 0.000 0.901 26 Q HN 0.377 nan 8.270 nan 0.000 0.422 27 A N 1.453 124.333 122.820 0.100 0.000 1.883 27 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 27 A C 2.030 179.791 177.584 0.296 0.000 1.186 27 A CA 1.547 53.712 52.037 0.213 0.000 0.624 27 A CB -0.457 18.696 19.000 0.255 0.000 0.822 27 A HN 0.226 nan 8.150 nan 0.000 0.444 28 R N -0.747 119.792 120.500 0.065 0.000 2.120 28 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 28 R C 2.614 178.987 176.300 0.122 0.000 1.123 28 R CA 1.283 57.370 56.100 -0.021 0.000 0.975 28 R CB -0.407 29.741 30.300 -0.254 0.000 0.866 28 R HN 0.561 nan 8.270 nan 0.000 0.446 29 S N 1.041 116.791 115.700 0.083 0.000 2.343 29 S HA -0.089 4.381 4.470 -0.000 0.000 0.219 29 S C 1.950 176.616 174.600 0.110 0.000 1.033 29 S CA 1.048 59.288 58.200 0.068 0.000 1.014 29 S CB -0.156 63.069 63.200 0.041 0.000 0.915 29 S HN 0.206 nan 8.310 nan 0.000 0.435 30 L N -0.273 121.044 121.223 0.157 0.000 2.042 30 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 30 L C 2.439 179.476 176.870 0.278 0.000 1.076 30 L CA 1.849 56.810 54.840 0.202 0.000 0.749 30 L CB -0.612 41.563 42.059 0.192 0.000 0.893 30 L HN 0.440 nan 8.230 nan 0.000 0.432 31 Y N 0.097 120.514 120.300 0.194 0.000 2.200 31 Y HA -0.250 4.300 4.550 -0.000 0.000 0.290 31 Y C 2.799 178.649 175.900 -0.084 0.000 1.137 31 Y CA 1.798 59.986 58.100 0.146 0.000 1.163 31 Y CB -0.093 38.537 38.460 0.284 0.000 0.988 31 Y HN 0.051 nan 8.280 nan 0.000 0.518 32 S N -1.049 114.639 115.700 -0.020 0.000 2.406 32 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 32 S C 1.138 175.541 174.600 -0.328 0.000 1.020 32 S CA 1.016 59.090 58.200 -0.209 0.000 0.965 32 S CB -0.727 62.455 63.200 -0.030 0.000 0.798 32 S HN 0.627 nan 8.310 nan 0.000 0.488 33 C N 1.054 120.259 119.300 -0.159 0.000 2.328 33 C HA 0.790 5.250 4.460 -0.000 0.000 0.446 33 C C 1.346 176.327 174.990 -0.014 0.000 1.090 33 C CA -0.403 58.566 59.018 -0.082 0.000 1.510 33 C CB -1.060 26.689 27.740 0.014 0.000 1.543 33 C HN 0.593 nan 8.230 nan 0.000 0.533 34 G N 1.336 110.007 108.800 -0.215 0.000 2.192 34 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.193 34 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.193 34 G C 0.052 174.768 174.900 -0.306 0.000 0.999 34 G CA -0.075 44.936 45.100 -0.149 0.000 0.659 34 G HN 1.139 nan 8.290 nan 0.000 0.503 35 Y N -1.914 118.174 120.300 -0.353 0.000 3.234 35 Y HA -0.214 4.336 4.550 -0.000 0.000 0.207 35 Y C 0.529 176.236 175.900 -0.322 0.000 1.316 35 Y CA 0.439 58.208 58.100 -0.552 0.000 1.309 35 Y CB -2.616 35.527 38.460 -0.529 0.000 1.408 35 Y HN 0.534 nan 8.280 nan 0.000 0.544 36 Y N 0.471 120.820 120.300 0.081 0.000 2.304 36 Y HA 0.554 5.104 4.550 -0.000 0.000 0.328 36 Y C 1.197 177.255 175.900 0.262 0.000 1.123 36 Y CA 0.147 58.366 58.100 0.197 0.000 1.218 36 Y CB 1.297 39.868 38.460 0.185 0.000 1.207 36 Y HN 0.504 nan 8.280 nan 0.000 0.495 37 G N 2.299 111.326 108.800 0.378 0.000 2.757 37 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.638 37 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.638 37 G C -1.370 173.655 174.900 0.209 0.000 1.344 37 G CA -0.831 44.427 45.100 0.263 0.000 0.855 37 G HN 0.709 nan 8.290 nan 0.000 0.537 38 Q N 0.032 119.865 119.800 0.056 0.000 2.294 38 Q HA 0.637 4.977 4.340 -0.000 0.000 0.264 38 Q C -2.675 173.206 176.000 -0.199 0.000 0.992 38 Q CA -1.754 54.012 55.803 -0.062 0.000 0.747 38 Q CB 2.213 30.943 28.738 -0.015 0.000 1.262 38 Q HN 0.478 nan 8.270 nan 0.000 0.452 39 P HA 0.041 nan 4.420 nan 0.000 0.268 39 P C 0.045 177.205 177.300 -0.232 0.000 1.204 39 P CA 0.172 62.978 63.100 -0.489 0.000 0.768 39 P CB 0.673 31.733 31.700 -1.067 0.000 0.842 40 L N 2.087 123.240 121.223 -0.117 0.000 2.492 40 L HA -0.036 4.304 4.340 -0.000 0.000 0.223 40 L C 1.495 178.338 176.870 -0.046 0.000 1.132 40 L CA 0.986 55.789 54.840 -0.061 0.000 0.850 40 L CB -0.435 41.609 42.059 -0.025 0.000 0.966 40 L HN 0.453 nan 8.230 nan 0.000 0.454 41 D N -0.875 119.500 120.400 -0.042 0.000 2.366 41 D HA 0.031 4.671 4.640 -0.000 0.000 0.205 41 D C 0.511 176.798 176.300 -0.022 0.000 1.022 41 D CA 0.385 54.380 54.000 -0.008 0.000 0.868 41 D CB 0.507 41.330 40.800 0.038 0.000 0.953 41 D HN 0.073 nan 8.370 nan 0.000 0.514 42 V N 0.886 120.756 119.914 -0.072 0.000 2.733 42 V HA 0.145 4.265 4.120 -0.000 0.000 0.306 42 V C 0.920 176.937 176.094 -0.129 0.000 1.084 42 V CA -0.859 61.395 62.300 -0.076 0.000 0.905 42 V CB 2.338 34.130 31.823 -0.051 0.000 1.010 42 V HN -0.056 nan 8.190 nan 0.000 0.424 43 E N 3.088 123.239 120.200 -0.083 0.000 2.015 43 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 43 E C 0.383 176.932 176.600 -0.084 0.000 0.991 43 E CA 1.107 57.460 56.400 -0.079 0.000 0.802 43 E CB 0.283 29.956 29.700 -0.046 0.000 0.759 43 E HN 0.604 nan 8.360 nan 0.000 0.447 44 K N 1.920 122.288 120.400 -0.053 0.000 2.540 44 K HA 0.289 4.609 4.320 -0.000 0.000 0.218 44 K C -2.504 174.092 176.600 -0.006 0.000 1.017 44 K CA -1.747 54.526 56.287 -0.022 0.000 1.029 44 K CB 1.839 34.346 32.500 0.011 0.000 1.348 44 K HN 0.152 nan 8.250 nan 0.000 0.508 45 P HA -0.021 nan 4.420 nan 0.000 0.269 45 P C -0.661 176.714 177.300 0.125 0.000 1.215 45 P CA -0.320 62.806 63.100 0.043 0.000 0.780 45 P CB 0.717 32.437 31.700 0.033 0.000 0.898 46 R N 1.424 122.000 120.500 0.127 0.000 2.272 46 R HA 0.333 4.673 4.340 -0.000 0.000 0.334 46 R C 1.217 177.622 176.300 0.174 0.000 1.117 46 R CA 0.796 56.974 56.100 0.130 0.000 0.966 46 R CB -0.846 29.508 30.300 0.089 0.000 1.049 46 R HN 0.837 nan 8.270 nan 0.000 0.477 47 G N 3.266 112.207 108.800 0.235 0.000 2.602 47 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.310 47 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.310 47 G C 0.433 175.536 174.900 0.339 0.000 1.183 47 G CA 0.363 45.620 45.100 0.261 0.000 0.979 47 G HN 0.707 nan 8.290 nan 0.000 0.545 48 A N -0.029 122.909 122.820 0.198 0.000 2.430 48 A HA 0.523 4.843 4.320 -0.000 0.000 0.243 48 A C 0.441 177.949 177.584 -0.127 0.000 1.254 48 A CA 1.089 53.190 52.037 0.107 0.000 0.914 48 A CB 0.206 19.203 19.000 -0.005 0.000 0.998 48 A HN 0.457 nan 8.150 nan 0.000 0.515 49 D N 1.268 121.694 120.400 0.043 0.000 2.517 49 D HA 0.469 5.109 4.640 -0.000 0.000 0.220 49 D C -0.412 175.949 176.300 0.102 0.000 1.158 49 D CA 0.424 54.418 54.000 -0.011 0.000 0.992 49 D CB -0.438 40.378 40.800 0.026 0.000 1.058 49 D HN 0.475 nan 8.370 nan 0.000 0.516 50 F N -1.708 118.227 119.950 -0.026 0.000 2.711 50 F HA 0.530 5.057 4.527 -0.000 0.000 0.313 50 F C 0.673 176.456 175.800 -0.028 0.000 1.141 50 F CA -0.982 56.993 58.000 -0.041 0.000 0.941 50 F CB 1.321 40.270 39.000 -0.086 0.000 1.349 50 F HN -0.292 nan 8.300 nan 0.000 0.464 51 E N 0.870 121.188 120.200 0.197 0.000 2.307 51 E HA 0.368 4.718 4.350 -0.000 0.000 0.195 51 E C 1.081 177.799 176.600 0.196 0.000 0.975 51 E CA 0.938 57.395 56.400 0.095 0.000 0.878 51 E CB 0.358 30.098 29.700 0.066 0.000 0.845 51 E HN 1.100 nan 8.360 nan 0.000 0.488 52 G N 1.756 110.771 108.800 0.358 0.000 2.587 52 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.212 52 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.212 52 G C -2.575 172.388 174.900 0.104 0.000 1.327 52 G CA -0.586 44.662 45.100 0.248 0.000 0.898 52 G HN 0.035 nan 8.290 nan 0.000 0.551 53 P HA 0.465 nan 4.420 nan 0.000 0.272 53 P C -0.154 177.186 177.300 0.068 0.000 1.254 53 P CA -0.513 62.636 63.100 0.081 0.000 0.795 53 P CB 0.436 32.164 31.700 0.048 0.000 1.022 54 L N 1.152 122.429 121.223 0.089 0.000 2.264 54 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 54 L C 0.346 177.240 176.870 0.040 0.000 1.044 54 L CA -0.349 54.523 54.840 0.053 0.000 0.807 54 L CB 0.238 42.380 42.059 0.138 0.000 1.192 54 L HN 0.207 nan 8.230 nan 0.000 0.425 55 R N 5.180 125.687 120.500 0.012 0.000 2.254 55 R HA 0.563 4.903 4.340 -0.000 0.000 0.318 55 R C -1.414 174.908 176.300 0.037 0.000 1.031 55 R CA -0.489 55.621 56.100 0.016 0.000 0.905 55 R CB 0.532 30.832 30.300 -0.000 0.000 1.050 55 R HN 0.718 nan 8.270 nan 0.000 0.456 56 L N 3.757 125.000 121.223 0.034 0.000 2.309 56 L HA 0.355 4.695 4.340 -0.000 0.000 0.282 56 L C 0.492 177.351 176.870 -0.019 0.000 1.036 56 L CA -0.749 54.115 54.840 0.039 0.000 0.806 56 L CB 1.874 43.962 42.059 0.047 0.000 1.220 56 L HN 0.805 nan 8.230 nan 0.000 0.429 57 S N 1.703 117.377 115.700 -0.045 0.000 2.596 57 S HA 0.097 4.567 4.470 -0.000 0.000 0.260 57 S C 0.873 175.361 174.600 -0.187 0.000 1.336 57 S CA -0.582 57.530 58.200 -0.146 0.000 0.993 57 S CB 0.881 63.970 63.200 -0.184 0.000 0.923 57 S HN 0.576 nan 8.310 nan 0.000 0.567 58 L N 1.388 122.423 121.223 -0.314 0.000 2.046 58 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 58 L C 2.214 178.938 176.870 -0.244 0.000 1.077 58 L CA 1.831 56.504 54.840 -0.277 0.000 0.747 58 L CB -1.033 40.807 42.059 -0.365 0.000 0.896 58 L HN 0.889 nan 8.230 nan 0.000 0.432 59 I N -3.195 117.195 120.570 -0.301 0.000 2.226 59 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 59 I C 2.098 178.118 176.117 -0.162 0.000 1.100 59 I CA 1.659 62.867 61.300 -0.154 0.000 1.374 59 I CB -0.833 37.114 38.000 -0.088 0.000 1.057 59 I HN 0.261 nan 8.210 nan 0.000 0.413 60 E N 1.360 121.402 120.200 -0.263 0.000 2.106 60 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 60 E C 2.360 179.006 176.600 0.076 0.000 0.984 60 E CA 1.525 57.876 56.400 -0.081 0.000 0.806 60 E CB -0.013 29.723 29.700 0.061 0.000 0.750 60 E HN 0.541 nan 8.360 nan 0.000 0.458 61 S N 0.959 116.654 115.700 -0.009 0.000 2.368 61 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 61 S C 1.882 176.481 174.600 -0.002 0.000 1.029 61 S CA 0.598 58.792 58.200 -0.010 0.000 0.988 61 S CB -0.181 62.992 63.200 -0.044 0.000 0.838 61 S HN 0.154 nan 8.310 nan 0.000 0.462 62 L N 0.915 122.122 121.223 -0.027 0.000 2.012 62 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 62 L C 2.004 178.944 176.870 0.116 0.000 1.073 62 L CA 1.830 56.639 54.840 -0.052 0.000 0.748 62 L CB -1.063 40.807 42.059 -0.314 0.000 0.891 62 L HN 0.330 nan 8.230 nan 0.000 0.431 63 Y N -0.203 120.226 120.300 0.215 0.000 2.097 63 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 63 Y C 2.293 178.282 175.900 0.147 0.000 1.152 63 Y CA 2.230 60.526 58.100 0.326 0.000 1.136 63 Y CB -0.397 38.358 38.460 0.493 0.000 0.975 63 Y HN 0.210 nan 8.280 nan 0.000 0.498 64 L N -0.624 120.620 121.223 0.035 0.000 2.093 64 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 64 L C 2.745 179.533 176.870 -0.136 0.000 1.085 64 L CA 1.038 55.791 54.840 -0.144 0.000 0.755 64 L CB -0.949 41.023 42.059 -0.145 0.000 0.904 64 L HN 0.317 nan 8.230 nan 0.000 0.435 65 A N -0.076 122.698 122.820 -0.076 0.000 1.877 65 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 65 A C 2.303 179.841 177.584 -0.076 0.000 1.186 65 A CA 1.847 53.844 52.037 -0.066 0.000 0.620 65 A CB -0.510 18.463 19.000 -0.046 0.000 0.822 65 A HN 0.485 nan 8.150 nan 0.000 0.443 66 E N -0.445 119.710 120.200 -0.076 0.000 2.208 66 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 66 E C 1.120 177.651 176.600 -0.116 0.000 0.988 66 E CA 0.854 57.216 56.400 -0.064 0.000 0.828 66 E CB 0.003 29.701 29.700 -0.004 0.000 0.763 66 E HN 0.307 nan 8.360 nan 0.000 0.478 67 K N -0.315 119.957 120.400 -0.213 0.000 2.459 67 K HA 0.041 4.361 4.320 -0.000 0.000 0.193 67 K C 1.086 177.607 176.600 -0.133 0.000 1.030 67 K CA 0.794 56.950 56.287 -0.218 0.000 1.026 67 K CB 0.483 32.764 32.500 -0.365 0.000 0.809 67 K HN 0.323 nan 8.250 nan 0.000 0.504 68 G N 0.847 109.582 108.800 -0.108 0.000 2.137 68 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.237 68 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.237 68 G C 0.777 175.633 174.900 -0.074 0.000 1.002 68 G CA 0.395 45.451 45.100 -0.074 0.000 0.702 68 G HN 0.166 nan 8.290 nan 0.000 0.515 69 V N -0.831 119.024 119.914 -0.098 0.000 2.795 69 V HA 0.402 4.522 4.120 -0.000 0.000 0.243 69 V C 1.078 177.125 176.094 -0.077 0.000 1.069 69 V CA 1.454 63.697 62.300 -0.094 0.000 1.089 69 V CB 0.379 32.115 31.823 -0.145 0.000 0.756 69 V HN 0.418 nan 8.190 nan 0.000 0.471 70 L N 0.913 122.088 121.223 -0.079 0.000 2.313 70 L HA 0.511 4.851 4.340 -0.000 0.000 0.283 70 L C -0.388 176.457 176.870 -0.042 0.000 1.013 70 L CA -0.045 54.761 54.840 -0.057 0.000 0.816 70 L CB 1.478 43.502 42.059 -0.059 0.000 1.236 70 L HN 0.170 nan 8.230 nan 0.000 0.419 71 E N 4.018 124.200 120.200 -0.030 0.000 2.151 71 E HA 0.487 4.837 4.350 -0.000 0.000 0.275 71 E C -1.233 175.355 176.600 -0.019 0.000 0.936 71 E CA -0.733 55.652 56.400 -0.024 0.000 0.777 71 E CB 2.147 31.835 29.700 -0.019 0.000 1.108 71 E HN 0.393 nan 8.360 nan 0.000 0.401 72 V N 2.256 122.159 119.914 -0.019 0.000 2.435 72 V HA 0.647 4.767 4.120 -0.000 0.000 0.290 72 V C -0.034 176.052 176.094 -0.013 0.000 1.030 72 V CA -0.587 61.703 62.300 -0.016 0.000 0.881 72 V CB 1.414 33.225 31.823 -0.020 0.000 0.983 72 V HN 0.771 nan 8.190 nan 0.000 0.445 73 A N 4.478 127.292 122.820 -0.009 0.000 2.380 73 A HA 0.765 5.085 4.320 -0.000 0.000 0.315 73 A C -0.312 177.269 177.584 -0.005 0.000 1.101 73 A CA -0.831 51.202 52.037 -0.007 0.000 0.771 73 A CB 1.318 20.315 19.000 -0.005 0.000 1.287 73 A HN 0.770 nan 8.150 nan 0.000 0.436 74 K N 0.684 121.081 120.400 -0.005 0.000 2.117 74 K HA 0.332 4.652 4.320 -0.000 0.000 0.240 74 K C -1.722 174.877 176.600 -0.001 0.000 1.031 74 K CA -1.715 54.570 56.287 -0.003 0.000 0.909 74 K CB 0.560 33.058 32.500 -0.003 0.000 1.097 74 K HN 0.312 nan 8.250 nan 0.000 0.492 75 P HA -0.160 nan 4.420 nan 0.000 0.220 75 P C 0.167 177.467 177.300 0.000 0.000 1.148 75 P CA 1.230 64.330 63.100 0.001 0.000 0.803 75 P CB 0.094 31.795 31.700 0.002 0.000 0.782 76 D N -1.736 118.664 120.400 -0.000 0.000 2.363 76 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 76 D C 1.449 177.748 176.300 -0.001 0.000 1.020 76 D CA 0.845 54.845 54.000 -0.000 0.000 0.892 76 D CB -0.811 39.989 40.800 -0.000 0.000 0.900 76 D HN 0.242 nan 8.370 nan 0.000 0.531 77 G N 0.068 108.867 108.800 -0.001 0.000 2.213 77 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.226 77 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.226 77 G C 0.372 175.270 174.900 -0.003 0.000 0.992 77 G CA 0.281 45.380 45.100 -0.002 0.000 0.632 77 G HN 0.840 nan 8.290 nan 0.000 0.511 78 S N 0.333 116.032 115.700 -0.003 0.000 2.564 78 S HA 0.613 5.083 4.470 -0.000 0.000 0.278 78 S C 0.616 175.213 174.600 -0.005 0.000 1.333 78 S CA 0.770 58.967 58.200 -0.004 0.000 1.048 78 S CB 1.757 64.955 63.200 -0.003 0.000 0.900 78 S HN 1.722 nan 8.310 nan 0.000 0.505 79 S N 1.847 117.544 115.700 -0.006 0.000 2.572 79 S HA 0.310 4.780 4.470 -0.000 0.000 0.279 79 S C -0.337 174.258 174.600 -0.009 0.000 1.341 79 S CA -0.656 57.539 58.200 -0.008 0.000 1.043 79 S CB -0.067 63.127 63.200 -0.009 0.000 0.887 79 S HN 0.720 nan 8.310 nan 0.000 0.516 80 V N 4.658 124.565 119.914 -0.012 0.000 2.384 80 V HA 0.593 4.713 4.120 -0.000 0.000 0.287 80 V C 1.105 177.189 176.094 -0.018 0.000 1.020 80 V CA -0.341 61.950 62.300 -0.014 0.000 0.850 80 V CB 1.082 32.896 31.823 -0.016 0.000 0.987 80 V HN 1.070 nan 8.190 nan 0.000 0.436 81 G N 2.837 111.626 108.800 -0.017 0.000 2.580 81 G HA2 0.398 4.358 3.960 -0.000 0.000 0.278 81 G HA3 0.398 4.358 3.960 -0.000 0.000 0.278 81 G C 1.012 175.897 174.900 -0.025 0.000 1.212 81 G CA -0.323 44.766 45.100 -0.019 0.000 0.939 81 G HN 0.475 nan 8.290 nan 0.000 0.513 82 V N 0.124 120.023 119.914 -0.025 0.000 2.427 82 V HA -0.090 4.030 4.120 -0.000 0.000 0.248 82 V C 2.738 178.812 176.094 -0.034 0.000 1.051 82 V CA 1.738 64.019 62.300 -0.032 0.000 1.048 82 V CB -0.329 31.479 31.823 -0.024 0.000 0.666 82 V HN 0.619 nan 8.190 nan 0.000 0.456 83 E N 0.001 120.188 120.200 -0.022 0.000 2.150 83 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 83 E C 1.937 178.523 176.600 -0.023 0.000 0.985 83 E CA 1.004 57.392 56.400 -0.019 0.000 0.814 83 E CB -0.254 29.440 29.700 -0.009 0.000 0.752 83 E HN 0.609 nan 8.360 nan 0.000 0.466 84 D N 0.302 120.688 120.400 -0.023 0.000 2.097 84 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 84 D C 2.228 178.509 176.300 -0.032 0.000 0.984 84 D CA 0.576 54.563 54.000 -0.022 0.000 0.826 84 D CB -0.235 40.555 40.800 -0.018 0.000 0.973 84 D HN 0.182 nan 8.370 nan 0.000 0.460 85 L N 0.460 121.656 121.223 -0.045 0.000 2.046 85 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 85 L C 2.664 179.477 176.870 -0.095 0.000 1.077 85 L CA 0.951 55.750 54.840 -0.068 0.000 0.747 85 L CB -0.313 41.697 42.059 -0.081 0.000 0.896 85 L HN -0.037 nan 8.230 nan 0.000 0.432 86 R N -0.284 120.159 120.500 -0.096 0.000 2.081 86 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 86 R C 2.264 178.526 176.300 -0.063 0.000 1.131 86 R CA 2.044 58.077 56.100 -0.113 0.000 0.960 86 R CB -0.271 29.986 30.300 -0.073 0.000 0.856 86 R HN 0.266 nan 8.270 nan 0.000 0.436 87 T N 0.545 115.079 114.554 -0.033 0.000 2.720 87 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 87 T C 1.789 176.488 174.700 -0.001 0.000 1.037 87 T CA 1.417 63.511 62.100 -0.011 0.000 1.144 87 T CB -0.316 68.549 68.868 -0.006 0.000 0.864 87 T HN 0.467 nan 8.240 nan 0.000 0.444 88 A N 0.817 123.634 122.820 -0.005 0.000 1.902 88 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 88 A C 2.597 180.214 177.584 0.056 0.000 1.181 88 A CA 1.385 53.435 52.037 0.022 0.000 0.623 88 A CB -0.998 18.009 19.000 0.013 0.000 0.818 88 A HN 0.359 nan 8.150 nan 0.000 0.443 89 V N 0.074 119.995 119.914 0.012 0.000 2.307 89 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 89 V C 2.628 178.772 176.094 0.083 0.000 1.045 89 V CA 1.895 64.223 62.300 0.046 0.000 1.024 89 V CB -0.704 31.048 31.823 -0.119 0.000 0.651 89 V HN 0.446 nan 8.190 nan 0.000 0.449 90 R N 0.438 120.959 120.500 0.035 0.000 2.189 90 R HA 0.012 4.352 4.340 -0.000 0.000 0.218 90 R C 2.132 178.459 176.300 0.044 0.000 1.074 90 R CA 1.048 57.177 56.100 0.048 0.000 0.991 90 R CB -0.943 29.376 30.300 0.032 0.000 0.883 90 R HN 0.557 nan 8.270 nan 0.000 0.457 91 G N 0.417 109.240 108.800 0.039 0.000 2.920 91 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.208 91 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.208 91 G C 0.445 175.353 174.900 0.013 0.000 1.159 91 G CA -0.221 44.895 45.100 0.025 0.000 0.784 91 G HN 0.138 nan 8.290 nan 0.000 0.535 92 N N 0.254 118.971 118.700 0.027 0.000 2.476 92 N HA 0.273 5.013 4.740 -0.000 0.000 0.257 92 N C -2.020 173.453 175.510 -0.062 0.000 0.970 92 N CA -1.678 51.338 53.050 -0.056 0.000 0.938 92 N CB 2.647 41.077 38.487 -0.094 0.000 1.144 92 N HN -0.226 nan 8.380 nan 0.000 0.500 93 P HA -0.121 nan 4.420 nan 0.000 0.215 93 P C 1.317 178.587 177.300 -0.049 0.000 1.153 93 P CA 1.232 64.303 63.100 -0.047 0.000 0.853 93 P CB 0.395 32.061 31.700 -0.057 0.000 0.788 94 R N -1.011 119.400 120.500 -0.149 0.000 2.070 94 R HA -0.129 4.211 4.340 -0.000 0.000 0.233 94 R C 2.032 178.363 176.300 0.052 0.000 1.137 94 R CA 1.688 57.713 56.100 -0.125 0.000 0.945 94 R CB -0.859 29.272 30.300 -0.281 0.000 0.845 94 R HN 0.013 nan 8.270 nan 0.000 0.430 95 F N 0.648 120.613 119.950 0.025 0.000 2.216 95 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 95 F C 2.734 178.602 175.800 0.113 0.000 1.085 95 F CA 1.203 59.238 58.000 0.058 0.000 1.326 95 F CB -1.265 37.752 39.000 0.029 0.000 1.027 95 F HN 0.119 nan 8.300 nan 0.000 0.497 96 S N 0.108 115.962 115.700 0.257 0.000 2.353 96 S HA -0.261 4.209 4.470 -0.000 0.000 0.222 96 S C 2.208 176.951 174.600 0.238 0.000 1.035 96 S CA 1.513 59.842 58.200 0.216 0.000 1.025 96 S CB -0.399 62.880 63.200 0.131 0.000 0.902 96 S HN 0.434 nan 8.310 nan 0.000 0.440 97 M N 0.692 120.400 119.600 0.180 0.000 2.065 97 M HA -0.093 4.387 4.480 -0.000 0.000 0.259 97 M C 1.916 178.354 176.300 0.230 0.000 1.069 97 M CA 1.709 57.105 55.300 0.160 0.000 1.110 97 M CB -0.328 32.330 32.600 0.096 0.000 1.328 97 M HN 0.369 nan 8.290 nan 0.000 0.405 98 L N -0.981 120.410 121.223 0.281 0.000 2.083 98 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 98 L C 2.567 179.731 176.870 0.489 0.000 1.083 98 L CA 1.357 56.456 54.840 0.430 0.000 0.752 98 L CB -1.039 41.220 42.059 0.334 0.000 0.899 98 L HN 0.407 nan 8.230 nan 0.000 0.433 99 Y N 1.550 122.015 120.300 0.275 0.000 2.181 99 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 99 Y C 2.441 178.480 175.900 0.232 0.000 1.146 99 Y CA 1.627 59.867 58.100 0.234 0.000 1.164 99 Y CB -0.233 38.322 38.460 0.158 0.000 0.982 99 Y HN 0.221 nan 8.280 nan 0.000 0.515 100 N N 0.434 119.214 118.700 0.133 0.000 2.166 100 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 100 N C 1.878 177.358 175.510 -0.050 0.000 1.019 100 N CA 1.866 54.919 53.050 0.005 0.000 0.856 100 N CB -0.388 38.153 38.487 0.090 0.000 0.993 100 N HN 0.464 nan 8.380 nan 0.000 0.426 101 I N -0.442 120.140 120.570 0.021 0.000 2.233 101 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 101 I C 2.119 178.086 176.117 -0.251 0.000 1.093 101 I CA 0.820 62.087 61.300 -0.055 0.000 1.380 101 I CB -0.391 37.652 38.000 0.071 0.000 1.067 101 I HN 0.037 nan 8.210 nan 0.000 0.413 102 Y N 1.943 122.032 120.300 -0.352 0.000 2.069 102 Y HA -0.387 4.163 4.550 -0.000 0.000 0.278 102 Y C 2.904 178.526 175.900 -0.464 0.000 1.175 102 Y CA 2.175 60.012 58.100 -0.439 0.000 1.134 102 Y CB -0.253 38.128 38.460 -0.132 0.000 0.965 102 Y HN -0.025 nan 8.280 nan 0.000 0.498 103 R N 0.120 120.414 120.500 -0.344 0.000 2.081 103 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 103 R C 1.977 178.138 176.300 -0.232 0.000 1.131 103 R CA 2.159 58.045 56.100 -0.356 0.000 0.960 103 R CB -0.630 29.437 30.300 -0.387 0.000 0.856 103 R HN 0.483 nan 8.270 nan 0.000 0.436 104 D N -0.061 120.235 120.400 -0.172 0.000 2.117 104 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 104 D C 1.990 178.248 176.300 -0.071 0.000 0.987 104 D CA 1.231 55.194 54.000 -0.062 0.000 0.829 104 D CB 0.037 40.843 40.800 0.011 0.000 0.961 104 D HN 0.266 nan 8.370 nan 0.000 0.460 105 L N -0.268 120.841 121.223 -0.191 0.000 2.072 105 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 105 L C 2.700 179.481 176.870 -0.148 0.000 1.079 105 L CA 0.652 55.377 54.840 -0.192 0.000 0.752 105 L CB -0.342 41.449 42.059 -0.448 0.000 0.906 105 L HN 0.013 nan 8.230 nan 0.000 0.436 106 R N 0.091 120.350 120.500 -0.402 0.000 2.075 106 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 106 R C 2.107 178.348 176.300 -0.098 0.000 1.126 106 R CA 0.991 56.870 56.100 -0.369 0.000 0.963 106 R CB -0.425 29.382 30.300 -0.822 0.000 0.858 106 R HN 0.340 nan 8.270 nan 0.000 0.435 107 E N 0.352 120.526 120.200 -0.045 0.000 2.204 107 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 107 E C 1.725 178.329 176.600 0.008 0.000 0.990 107 E CA 0.676 57.111 56.400 0.059 0.000 0.821 107 E CB -0.040 29.707 29.700 0.079 0.000 0.750 107 E HN 0.173 nan 8.360 nan 0.000 0.477 108 R N -0.548 119.946 120.500 -0.009 0.000 2.313 108 R HA 0.046 4.386 4.340 -0.000 0.000 0.199 108 R C 1.012 177.181 176.300 -0.219 0.000 0.958 108 R CA 0.683 56.755 56.100 -0.045 0.000 1.047 108 R CB 0.406 30.745 30.300 0.064 0.000 0.955 108 R HN 0.272 nan 8.270 nan 0.000 0.481 109 G N 0.399 109.089 108.800 -0.183 0.000 2.176 109 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 109 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 109 G C 0.047 174.744 174.900 -0.338 0.000 0.986 109 G CA -0.444 44.501 45.100 -0.258 0.000 0.643 109 G HN 0.190 nan 8.290 nan 0.000 0.522 110 F N 0.046 119.879 119.950 -0.195 0.000 2.378 110 F HA 0.591 5.118 4.527 -0.000 0.000 0.319 110 F C 0.991 176.662 175.800 -0.216 0.000 1.155 110 F CA -0.653 57.219 58.000 -0.214 0.000 1.157 110 F CB 1.324 40.146 39.000 -0.296 0.000 1.252 110 F HN -0.058 nan 8.300 nan 0.000 0.550 111 V N 3.028 122.983 119.914 0.069 0.000 2.350 111 V HA 0.329 4.449 4.120 -0.000 0.000 0.276 111 V C -0.495 175.597 176.094 -0.004 0.000 1.028 111 V CA -0.658 61.622 62.300 -0.033 0.000 0.860 111 V CB 1.205 33.030 31.823 0.003 0.000 0.990 111 V HN 0.449 nan 8.190 nan 0.000 0.453 112 V N 6.963 126.790 119.914 -0.146 0.000 2.384 112 V HA 0.626 4.746 4.120 -0.000 0.000 0.287 112 V C 0.112 176.302 176.094 0.161 0.000 1.020 112 V CA -0.743 61.490 62.300 -0.111 0.000 0.850 112 V CB 1.413 32.905 31.823 -0.552 0.000 0.987 112 V HN 0.779 nan 8.190 nan 0.000 0.436 113 R N 2.035 122.707 120.500 0.288 0.000 2.919 113 R HA 0.565 4.905 4.340 -0.000 0.000 0.260 113 R C 0.042 176.568 176.300 0.377 0.000 1.067 113 R CA -0.813 55.486 56.100 0.330 0.000 1.003 113 R CB 1.707 32.193 30.300 0.309 0.000 1.192 113 R HN 0.655 nan 8.270 nan 0.000 0.488 114 S N -0.443 115.428 115.700 0.285 0.000 2.558 114 S HA 0.060 4.530 4.470 -0.000 0.000 0.288 114 S C 1.109 175.845 174.600 0.227 0.000 1.318 114 S CA 0.299 58.619 58.200 0.200 0.000 1.056 114 S CB 0.367 63.645 63.200 0.129 0.000 0.853 114 S HN 0.682 nan 8.310 nan 0.000 0.505 115 G N 3.798 112.685 108.800 0.144 0.000 3.141 115 G HA2 0.096 4.056 3.960 -0.000 0.000 0.218 115 G HA3 0.096 4.056 3.960 -0.000 0.000 0.218 115 G C 0.997 176.008 174.900 0.186 0.000 1.170 115 G CA 0.057 45.280 45.100 0.205 0.000 0.769 115 G HN 0.712 nan 8.290 nan 0.000 0.546 116 L N 0.482 121.766 121.223 0.101 0.000 2.021 116 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 116 L C 2.352 179.218 176.870 -0.007 0.000 1.074 116 L CA 1.707 56.569 54.840 0.037 0.000 0.760 116 L CB 0.038 42.108 42.059 0.018 0.000 0.889 116 L HN -0.015 nan 8.230 nan 0.000 0.433 117 K N -1.124 119.232 120.400 -0.073 0.000 2.439 117 K HA -0.024 4.296 4.320 -0.000 0.000 0.197 117 K C 1.309 177.624 176.600 -0.474 0.000 1.041 117 K CA 0.918 57.013 56.287 -0.320 0.000 0.970 117 K CB -0.190 32.035 32.500 -0.458 0.000 0.773 117 K HN 0.369 nan 8.250 nan 0.000 0.479 118 F N -0.494 119.462 119.950 0.010 0.000 2.682 118 F HA 0.242 4.769 4.527 -0.000 0.000 0.308 118 F C 1.243 177.046 175.800 0.006 0.000 1.093 118 F CA 0.041 58.044 58.000 0.005 0.000 1.244 118 F CB 0.519 39.517 39.000 -0.004 0.000 1.052 118 F HN 0.100 nan 8.300 nan 0.000 0.573 119 G N 1.157 110.029 108.800 0.119 0.000 2.160 119 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 119 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 119 G C 0.274 175.226 174.900 0.087 0.000 1.008 119 G CA 0.484 45.636 45.100 0.086 0.000 0.724 119 G HN 0.564 nan 8.290 nan 0.000 0.514 120 S N -1.953 113.771 115.700 0.041 0.000 2.810 120 S HA 0.740 5.210 4.470 -0.000 0.000 0.315 120 S C 0.542 175.055 174.600 -0.145 0.000 1.138 120 S CA 0.048 58.174 58.200 -0.123 0.000 0.889 120 S CB 1.788 64.766 63.200 -0.371 0.000 1.236 120 S HN -0.112 nan 8.310 nan 0.000 0.548 121 D N -0.331 119.913 120.400 -0.259 0.000 2.183 121 D HA 0.274 4.914 4.640 -0.000 0.000 0.205 121 D C -0.438 175.501 176.300 -0.601 0.000 0.962 121 D CA 1.256 54.991 54.000 -0.443 0.000 0.849 121 D CB -0.055 40.425 40.800 -0.534 0.000 0.978 121 D HN 0.417 nan 8.370 nan 0.000 0.488 122 F N -0.347 119.582 119.950 -0.035 0.000 2.599 122 F HA 0.571 5.098 4.527 -0.000 0.000 0.311 122 F C -0.337 175.433 175.800 -0.049 0.000 1.076 122 F CA -1.439 56.562 58.000 0.002 0.000 0.937 122 F CB 1.808 40.805 39.000 -0.004 0.000 1.282 122 F HN -0.319 nan 8.300 nan 0.000 0.460 123 A N 1.922 124.872 122.820 0.216 0.000 2.273 123 A HA 0.776 5.096 4.320 -0.000 0.000 0.315 123 A C -1.397 176.148 177.584 -0.065 0.000 1.256 123 A CA -0.634 51.375 52.037 -0.047 0.000 0.851 123 A CB 0.707 19.743 19.000 0.059 0.000 1.172 123 A HN 0.536 nan 8.150 nan 0.000 0.508 124 V N 3.595 123.348 119.914 -0.269 0.000 2.448 124 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 124 V C -0.973 174.966 176.094 -0.258 0.000 1.025 124 V CA -0.311 61.864 62.300 -0.208 0.000 0.859 124 V CB 0.835 32.443 31.823 -0.357 0.000 0.988 124 V HN 0.822 nan 8.190 nan 0.000 0.431 125 Y N 3.242 123.541 120.300 -0.001 0.000 2.549 125 Y HA 0.535 5.085 4.550 -0.000 0.000 0.339 125 Y C 1.311 177.289 175.900 0.131 0.000 1.053 125 Y CA -1.022 57.112 58.100 0.056 0.000 1.105 125 Y CB 1.926 40.361 38.460 -0.041 0.000 1.258 125 Y HN 0.386 nan 8.280 nan 0.000 0.478 126 R N 0.555 121.216 120.500 0.268 0.000 2.140 126 R HA 0.107 4.447 4.340 -0.000 0.000 0.213 126 R C 0.824 177.158 176.300 0.058 0.000 1.059 126 R CA 0.998 57.166 56.100 0.112 0.000 1.000 126 R CB 0.068 30.410 30.300 0.070 0.000 0.910 126 R HN 0.711 nan 8.270 nan 0.000 0.455 127 L N -1.706 119.579 121.223 0.104 0.000 2.541 127 L HA 0.364 4.704 4.340 -0.000 0.000 0.187 127 L C 0.897 177.765 176.870 -0.003 0.000 1.098 127 L CA 0.328 55.203 54.840 0.059 0.000 0.846 127 L CB 0.362 42.456 42.059 0.057 0.000 1.151 127 L HN 0.231 nan 8.230 nan 0.000 0.492 128 G N -0.516 108.188 108.800 -0.159 0.000 2.350 128 G HA2 0.148 4.108 3.960 -0.000 0.000 0.304 128 G HA3 0.148 4.108 3.960 -0.000 0.000 0.304 128 G C -3.155 171.171 174.900 -0.958 0.000 1.421 128 G CA -0.891 43.729 45.100 -0.801 0.000 0.934 128 G HN -0.240 nan 8.290 nan 0.000 0.632 129 P HA 0.344 nan 4.420 nan 0.000 0.267 129 P C 1.176 178.279 177.300 -0.327 0.000 1.205 129 P CA 1.780 64.362 63.100 -0.864 0.000 0.765 129 P CB 0.956 32.260 31.700 -0.660 0.000 0.828 130 G N 2.985 111.743 108.800 -0.070 0.000 2.205 130 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.261 130 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.261 130 G C 0.778 175.683 174.900 0.009 0.000 0.980 130 G CA 0.351 45.452 45.100 0.001 0.000 0.632 130 G HN 0.505 nan 8.290 nan 0.000 0.533 131 I N 0.253 120.808 120.570 -0.024 0.000 2.899 131 I HA 0.177 4.347 4.170 -0.000 0.000 0.257 131 I C 0.968 177.124 176.117 0.064 0.000 1.115 131 I CA 0.179 61.489 61.300 0.018 0.000 1.451 131 I CB -0.468 37.531 38.000 -0.000 0.000 1.251 131 I HN -0.010 nan 8.210 nan 0.000 0.456 132 D N 1.646 122.117 120.400 0.118 0.000 2.400 132 D HA 0.160 4.800 4.640 -0.000 0.000 0.238 132 D C 1.109 177.480 176.300 0.118 0.000 1.157 132 D CA 0.436 54.526 54.000 0.150 0.000 0.889 132 D CB 1.055 42.004 40.800 0.250 0.000 1.199 132 D HN 0.188 nan 8.370 nan 0.000 0.436 133 A N 1.560 124.424 122.820 0.074 0.000 1.902 133 A HA 0.268 4.588 4.320 -0.000 0.000 0.217 133 A C 0.818 178.425 177.584 0.039 0.000 1.181 133 A CA 1.740 53.806 52.037 0.047 0.000 0.623 133 A CB -0.176 18.836 19.000 0.020 0.000 0.818 133 A HN 0.625 nan 8.150 nan 0.000 0.443 134 A N -1.308 121.511 122.820 -0.001 0.000 2.577 134 A HA 0.616 4.936 4.320 -0.000 0.000 0.297 134 A C -3.116 174.328 177.584 -0.232 0.000 1.060 134 A CA -1.212 50.773 52.037 -0.087 0.000 0.697 134 A CB 0.866 19.789 19.000 -0.129 0.000 1.281 134 A HN 0.093 nan 8.150 nan 0.000 0.402 135 P HA 0.471 nan 4.420 nan 0.000 0.276 135 P C -0.754 176.253 177.300 -0.489 0.000 1.252 135 P CA -0.155 62.495 63.100 -0.750 0.000 0.802 135 P CB 0.375 31.276 31.700 -1.332 0.000 1.035 136 F N 0.462 120.129 119.950 -0.471 0.000 2.427 136 F HA 0.184 4.711 4.527 -0.000 0.000 0.352 136 F C 0.947 176.553 175.800 -0.322 0.000 1.100 136 F CA -0.489 57.325 58.000 -0.311 0.000 1.191 136 F CB 0.448 39.267 39.000 -0.302 0.000 1.128 136 F HN 0.001 nan 8.300 nan 0.000 0.533 137 I N 5.074 125.584 120.570 -0.099 0.000 2.315 137 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 137 I C -0.243 175.897 176.117 0.038 0.000 1.006 137 I CA -0.725 60.512 61.300 -0.106 0.000 1.265 137 I CB 0.810 38.759 38.000 -0.086 0.000 1.387 137 I HN 0.148 nan 8.210 nan 0.000 0.475 138 V N 7.114 127.016 119.914 -0.021 0.000 2.448 138 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 138 V C -0.546 175.530 176.094 -0.030 0.000 1.025 138 V CA -0.728 61.651 62.300 0.132 0.000 0.859 138 V CB 1.546 33.511 31.823 0.237 0.000 0.988 138 V HN 0.628 nan 8.190 nan 0.000 0.431 139 H N 2.544 121.782 119.070 0.280 0.000 2.476 139 H HA 0.721 5.277 4.556 -0.000 0.000 0.328 139 H C 0.261 175.541 175.328 -0.080 0.000 1.073 139 H CA -0.050 56.016 56.048 0.029 0.000 1.229 139 H CB 1.565 31.347 29.762 0.034 0.000 1.432 139 H HN 0.868 nan 8.280 nan 0.000 0.477 140 A N 3.748 126.469 122.820 -0.164 0.000 2.301 140 A HA 0.539 4.859 4.320 -0.000 0.000 0.298 140 A C -1.236 176.076 177.584 -0.453 0.000 1.185 140 A CA -0.250 51.707 52.037 -0.133 0.000 0.830 140 A CB -0.023 18.976 19.000 -0.002 0.000 1.112 140 A HN 0.652 nan 8.150 nan 0.000 0.508 141 Y N 0.276 120.569 120.300 -0.013 0.000 2.581 141 Y HA 0.547 5.097 4.550 -0.000 0.000 0.345 141 Y C 0.601 176.493 175.900 -0.013 0.000 1.036 141 Y CA -0.444 57.629 58.100 -0.046 0.000 1.042 141 Y CB 2.186 40.588 38.460 -0.097 0.000 1.289 141 Y HN 0.673 nan 8.280 nan 0.000 0.471 142 S N 2.813 118.618 115.700 0.175 0.000 2.616 142 S HA 0.330 4.800 4.470 -0.000 0.000 0.277 142 S C -1.785 172.874 174.600 0.098 0.000 1.234 142 S CA -1.757 56.506 58.200 0.106 0.000 1.028 142 S CB 0.944 64.188 63.200 0.074 0.000 0.988 142 S HN 0.500 nan 8.310 nan 0.000 0.522 143 P HA 0.002 nan 4.420 nan 0.000 0.226 143 P C 0.522 177.835 177.300 0.022 0.000 1.153 143 P CA 0.722 63.842 63.100 0.033 0.000 0.777 143 P CB 0.169 31.882 31.700 0.022 0.000 0.794 144 E N -0.022 120.197 120.200 0.031 0.000 2.481 144 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 144 E C 0.053 176.668 176.600 0.026 0.000 1.047 144 E CA 0.366 56.780 56.400 0.024 0.000 0.867 144 E CB -0.304 29.410 29.700 0.024 0.000 0.858 144 E HN 0.343 nan 8.360 nan 0.000 0.513 145 D N 1.614 122.040 120.400 0.043 0.000 2.424 145 D HA 0.069 4.709 4.640 -0.000 0.000 0.244 145 D C -0.175 176.131 176.300 0.011 0.000 1.134 145 D CA 0.246 54.279 54.000 0.056 0.000 0.881 145 D CB 0.329 41.221 40.800 0.154 0.000 1.191 145 D HN -0.041 nan 8.370 nan 0.000 0.445 146 N N 1.135 119.843 118.700 0.014 0.000 2.438 146 N HA 0.496 5.236 4.740 -0.000 0.000 0.282 146 N C -0.297 175.212 175.510 -0.001 0.000 1.037 146 N CA -0.586 52.462 53.050 -0.002 0.000 0.942 146 N CB 1.389 39.879 38.487 0.005 0.000 1.136 146 N HN 0.375 nan 8.380 nan 0.000 0.481 147 I N -2.583 117.974 120.570 -0.022 0.000 2.892 147 I HA 0.521 4.691 4.170 -0.000 0.000 0.306 147 I C -0.781 175.339 176.117 0.005 0.000 1.078 147 I CA -1.055 60.240 61.300 -0.008 0.000 1.032 147 I CB 1.980 39.950 38.000 -0.050 0.000 1.229 147 I HN 0.315 nan 8.210 nan 0.000 0.435 148 D N 3.887 124.298 120.400 0.019 0.000 2.302 148 D HA 0.266 4.906 4.640 -0.000 0.000 0.248 148 D C -1.897 174.423 176.300 0.032 0.000 1.094 148 D CA -1.633 52.380 54.000 0.021 0.000 0.897 148 D CB 2.273 43.086 40.800 0.022 0.000 1.200 148 D HN 0.327 nan 8.370 nan 0.000 0.429 149 P HA -0.149 nan 4.420 nan 0.000 0.219 149 P C 1.441 178.776 177.300 0.059 0.000 1.146 149 P CA 0.866 63.994 63.100 0.045 0.000 0.808 149 P CB 0.104 31.825 31.700 0.035 0.000 0.779 150 V N -1.847 118.095 119.914 0.046 0.000 3.078 150 V HA -0.168 3.952 4.120 -0.000 0.000 0.265 150 V C 2.081 178.206 176.094 0.051 0.000 1.122 150 V CA 1.723 64.051 62.300 0.046 0.000 1.141 150 V CB -1.488 30.353 31.823 0.030 0.000 0.735 150 V HN 0.081 nan 8.190 nan 0.000 0.498 151 E N 0.661 120.898 120.200 0.063 0.000 2.204 151 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 151 E C 1.958 178.639 176.600 0.135 0.000 0.990 151 E CA 1.819 58.266 56.400 0.078 0.000 0.821 151 E CB -0.284 29.466 29.700 0.083 0.000 0.750 151 E HN 0.767 nan 8.360 nan 0.000 0.477 152 I N -0.140 120.541 120.570 0.185 0.000 2.252 152 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 152 I C 2.170 178.370 176.117 0.139 0.000 1.102 152 I CA 0.557 62.011 61.300 0.257 0.000 1.385 152 I CB -0.082 38.034 38.000 0.194 0.000 1.064 152 I HN 0.055 nan 8.210 nan 0.000 0.414 153 V N 0.810 120.779 119.914 0.092 0.000 2.407 153 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 153 V C 2.614 178.687 176.094 -0.036 0.000 1.055 153 V CA 1.840 64.169 62.300 0.048 0.000 1.049 153 V CB -0.833 31.020 31.823 0.050 0.000 0.662 153 V HN 0.414 nan 8.190 nan 0.000 0.455 154 R N 0.380 120.860 120.500 -0.034 0.000 2.091 154 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 154 R C 2.309 178.510 176.300 -0.165 0.000 1.136 154 R CA 1.759 57.818 56.100 -0.069 0.000 0.959 154 R CB -0.455 29.823 30.300 -0.036 0.000 0.856 154 R HN 0.488 nan 8.270 nan 0.000 0.437 155 A N 0.189 122.845 122.820 -0.273 0.000 1.902 155 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 155 A C 2.349 179.352 177.584 -0.968 0.000 1.181 155 A CA 1.727 53.383 52.037 -0.634 0.000 0.623 155 A CB -1.215 17.354 19.000 -0.719 0.000 0.818 155 A HN 0.595 nan 8.150 nan 0.000 0.443 156 G N -0.721 107.607 108.800 -0.786 0.000 2.440 156 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 156 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 156 G C 1.716 176.517 174.900 -0.165 0.000 1.154 156 G CA 0.799 45.678 45.100 -0.367 0.000 0.767 156 G HN 0.395 nan 8.290 nan 0.000 0.552 157 R N 0.083 120.497 120.500 -0.144 0.000 2.075 157 R HA 0.097 4.437 4.340 -0.000 0.000 0.232 157 R C 2.693 178.991 176.300 -0.003 0.000 1.126 157 R CA 0.570 56.627 56.100 -0.072 0.000 0.963 157 R CB -1.029 29.221 30.300 -0.083 0.000 0.858 157 R HN 0.407 nan 8.270 nan 0.000 0.435 158 L N 0.358 121.560 121.223 -0.036 0.000 2.127 158 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 158 L C 1.926 178.838 176.870 0.070 0.000 1.089 158 L CA 1.268 56.130 54.840 0.037 0.000 0.757 158 L CB -0.257 41.848 42.059 0.076 0.000 0.899 158 L HN 0.053 nan 8.230 nan 0.000 0.434 159 S N -2.218 113.496 115.700 0.022 0.000 2.556 159 S HA -0.055 4.415 4.470 -0.000 0.000 0.216 159 S C 1.583 176.231 174.600 0.080 0.000 0.970 159 S CA -0.079 58.167 58.200 0.077 0.000 0.912 159 S CB -0.190 63.096 63.200 0.144 0.000 0.790 159 S HN 0.530 nan 8.310 nan 0.000 0.504 160 H N 1.340 120.403 119.070 -0.012 0.000 2.422 160 H HA 0.070 4.626 4.556 -0.000 0.000 0.298 160 H C 1.911 177.224 175.328 -0.025 0.000 1.098 160 H CA 1.980 58.003 56.048 -0.041 0.000 1.315 160 H CB -0.163 29.547 29.762 -0.088 0.000 1.382 160 H HN 0.252 nan 8.280 nan 0.000 0.523 161 S N -1.074 114.431 115.700 -0.325 0.000 2.524 161 S HA 0.121 4.591 4.470 -0.000 0.000 0.215 161 S C 1.770 176.295 174.600 -0.126 0.000 0.986 161 S CA 0.275 58.272 58.200 -0.339 0.000 0.911 161 S CB -0.184 62.891 63.200 -0.208 0.000 0.805 161 S HN 0.436 nan 8.310 nan 0.000 0.501 162 V N -0.667 119.219 119.914 -0.047 0.000 2.502 162 V HA 0.583 4.703 4.120 -0.000 0.000 0.234 162 V C 0.398 176.457 176.094 -0.058 0.000 1.072 162 V CA 0.179 62.474 62.300 -0.007 0.000 1.094 162 V CB -0.253 31.582 31.823 0.019 0.000 0.761 162 V HN 0.159 nan 8.190 nan 0.000 0.489 163 R N -0.360 120.102 120.500 -0.063 0.000 2.604 163 R HA 0.551 4.891 4.340 -0.000 0.000 0.270 163 R C -0.104 176.206 176.300 0.016 0.000 1.052 163 R CA -0.547 55.517 56.100 -0.061 0.000 0.902 163 R CB 1.595 31.809 30.300 -0.142 0.000 1.233 163 R HN 0.207 nan 8.270 nan 0.000 0.455 164 K N 0.983 121.420 120.400 0.062 0.000 2.616 164 K HA 0.013 4.333 4.320 -0.000 0.000 0.192 164 K C 0.206 176.967 176.600 0.268 0.000 1.031 164 K CA 0.485 56.874 56.287 0.171 0.000 1.004 164 K CB -0.270 32.348 32.500 0.197 0.000 0.810 164 K HN 0.240 nan 8.250 nan 0.000 0.497 165 K N 0.429 120.919 120.400 0.150 0.000 2.118 165 K HA 0.527 4.847 4.320 -0.000 0.000 0.254 165 K C -0.824 175.894 176.600 0.197 0.000 0.961 165 K CA -0.910 55.412 56.287 0.058 0.000 0.876 165 K CB 0.701 33.137 32.500 -0.106 0.000 1.077 165 K HN 0.003 nan 8.250 nan 0.000 0.440 166 F N -1.087 118.869 119.950 0.009 0.000 2.770 166 F HA 0.527 5.054 4.527 -0.000 0.000 0.313 166 F C -1.918 173.973 175.800 0.151 0.000 1.154 166 F CA -1.304 56.755 58.000 0.099 0.000 0.923 166 F CB 0.859 39.983 39.000 0.207 0.000 1.301 166 F HN 0.097 nan 8.300 nan 0.000 0.449 167 V N 2.085 122.277 119.914 0.463 0.000 2.656 167 V HA 0.523 4.643 4.120 -0.000 0.000 0.307 167 V C -1.188 175.366 176.094 0.766 0.000 1.051 167 V CA -0.589 61.948 62.300 0.395 0.000 0.893 167 V CB 1.823 33.830 31.823 0.307 0.000 0.999 167 V HN 0.619 nan 8.190 nan 0.000 0.426 168 F N 2.768 122.937 119.950 0.365 0.000 2.415 168 F HA 0.751 5.278 4.527 -0.000 0.000 0.348 168 F C 0.564 176.556 175.800 0.320 0.000 1.119 168 F CA -1.516 56.736 58.000 0.421 0.000 1.069 168 F CB 1.576 40.782 39.000 0.342 0.000 1.124 168 F HN 0.553 nan 8.300 nan 0.000 0.472 169 A N 4.175 127.263 122.820 0.446 0.000 2.260 169 A HA 0.704 5.024 4.320 -0.000 0.000 0.314 169 A C -1.005 176.626 177.584 0.077 0.000 1.257 169 A CA -0.544 51.572 52.037 0.133 0.000 0.871 169 A CB 0.615 19.728 19.000 0.188 0.000 1.166 169 A HN 0.471 nan 8.150 nan 0.000 0.522 170 V N 2.572 122.449 119.914 -0.063 0.000 2.357 170 V HA 0.654 4.774 4.120 -0.000 0.000 0.284 170 V C 0.239 176.301 176.094 -0.054 0.000 1.018 170 V CA -0.215 62.097 62.300 0.021 0.000 0.841 170 V CB 1.372 33.222 31.823 0.044 0.000 0.991 170 V HN 0.942 nan 8.190 nan 0.000 0.437 171 T N 5.750 120.306 114.554 0.003 0.000 2.912 171 T HA 0.770 5.120 4.350 -0.000 0.000 0.299 171 T C -0.923 173.792 174.700 0.024 0.000 1.052 171 T CA -0.626 61.471 62.100 -0.006 0.000 0.996 171 T CB 1.501 70.372 68.868 0.004 0.000 1.070 171 T HN 0.841 nan 8.240 nan 0.000 0.465 172 R N 2.128 122.639 120.500 0.019 0.000 2.604 172 R HA 0.510 4.850 4.340 -0.000 0.000 0.261 172 R C 0.476 176.794 176.300 0.030 0.000 1.080 172 R CA 0.352 56.470 56.100 0.030 0.000 0.917 172 R CB 0.829 31.145 30.300 0.026 0.000 1.252 172 R HN 1.044 nan 8.270 nan 0.000 0.456 173 G N 1.250 110.073 108.800 0.038 0.000 2.203 173 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.263 173 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.263 173 G C 0.820 175.747 174.900 0.045 0.000 1.012 173 G CA 1.029 46.152 45.100 0.039 0.000 0.749 173 G HN 1.769 nan 8.290 nan 0.000 0.512 174 G N -1.496 107.336 108.800 0.053 0.000 2.241 174 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 174 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 174 G C 0.104 175.026 174.900 0.037 0.000 0.998 174 G CA 0.683 45.820 45.100 0.062 0.000 0.621 174 G HN 0.862 nan 8.290 nan 0.000 0.519 175 D N 0.371 120.784 120.400 0.020 0.000 2.283 175 D HA 0.576 5.216 4.640 -0.000 0.000 0.248 175 D C 0.599 176.877 176.300 -0.037 0.000 1.072 175 D CA 0.612 54.612 54.000 -0.001 0.000 0.929 175 D CB 2.102 42.903 40.800 0.002 0.000 1.182 175 D HN 1.033 nan 8.370 nan 0.000 0.433 176 V N -1.347 118.522 119.914 -0.075 0.000 2.760 176 V HA 0.811 4.931 4.120 -0.000 0.000 0.309 176 V C -0.408 175.514 176.094 -0.286 0.000 1.077 176 V CA -0.743 61.433 62.300 -0.207 0.000 0.910 176 V CB 1.610 33.275 31.823 -0.262 0.000 1.008 176 V HN 0.627 nan 8.190 nan 0.000 0.424 177 S N 3.639 119.109 115.700 -0.383 0.000 2.671 177 S HA 0.919 5.389 4.470 -0.000 0.000 0.299 177 S C -1.380 172.899 174.600 -0.536 0.000 1.116 177 S CA -0.781 57.229 58.200 -0.318 0.000 0.912 177 S CB 2.014 65.170 63.200 -0.074 0.000 1.130 177 S HN 0.898 nan 8.310 nan 0.000 0.501 178 Y N -0.595 119.725 120.300 0.034 0.000 2.512 178 Y HA 0.632 5.182 4.550 -0.000 0.000 0.348 178 Y C -0.581 175.345 175.900 0.043 0.000 0.990 178 Y CA -1.014 57.118 58.100 0.054 0.000 1.033 178 Y CB 1.827 40.289 38.460 0.003 0.000 1.259 178 Y HN 0.589 nan 8.280 nan 0.000 0.461 179 L N 4.193 125.550 121.223 0.225 0.000 2.325 179 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 179 L C -1.011 175.862 176.870 0.006 0.000 1.004 179 L CA -0.809 54.072 54.840 0.069 0.000 0.823 179 L CB 1.091 43.156 42.059 0.009 0.000 1.236 179 L HN 0.532 nan 8.230 nan 0.000 0.415 180 M N 5.759 125.328 119.600 -0.052 0.000 2.080 180 M HA 0.458 4.938 4.480 -0.000 0.000 0.350 180 M C -0.490 175.652 176.300 -0.263 0.000 1.173 180 M CA -0.123 55.114 55.300 -0.106 0.000 1.052 180 M CB 0.913 33.490 32.600 -0.040 0.000 1.577 180 M HN 0.370 nan 8.290 nan 0.000 0.455 181 I N 4.014 124.284 120.570 -0.500 0.000 2.436 181 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 181 I C -0.673 175.040 176.117 -0.673 0.000 1.010 181 I CA -0.693 60.173 61.300 -0.724 0.000 1.098 181 I CB 2.087 39.346 38.000 -1.235 0.000 1.266 181 I HN 0.591 nan 8.210 nan 0.000 0.434 182 D N 4.091 124.306 120.400 -0.309 0.000 2.645 182 D HA 0.159 4.799 4.640 -0.000 0.000 0.228 182 D C -1.089 175.295 176.300 0.139 0.000 1.148 182 D CA -0.682 53.274 54.000 -0.074 0.000 0.860 182 D CB 1.074 41.862 40.800 -0.020 0.000 1.548 182 D HN 0.370 nan 8.370 nan 0.000 0.460 183 W N 1.989 123.341 121.300 0.087 0.000 2.231 183 W HA 0.381 5.041 4.660 -0.000 0.000 0.341 183 W C -1.205 175.415 176.519 0.169 0.000 1.298 183 W CA -0.179 57.244 57.345 0.130 0.000 1.266 183 W CB 0.287 29.821 29.460 0.123 0.000 1.172 183 W HN 0.277 nan 8.180 nan 0.000 0.568 184 F N 5.844 125.455 119.950 -0.566 0.000 2.565 184 F HA 0.549 5.076 4.527 -0.000 0.000 0.313 184 F C -0.656 174.667 175.800 -0.794 0.000 1.091 184 F CA -1.384 56.308 58.000 -0.513 0.000 0.915 184 F CB 1.277 40.110 39.000 -0.278 0.000 1.208 184 F HN 0.290 nan 8.300 nan 0.000 0.453 185 R N 5.712 125.399 120.500 -1.356 0.000 2.272 185 R HA 0.411 4.751 4.340 -0.000 0.000 0.323 185 R C -2.294 173.297 176.300 -1.182 0.000 1.002 185 R CA -1.594 53.854 56.100 -1.087 0.000 0.900 185 R CB 0.941 30.784 30.300 -0.761 0.000 1.151 185 R HN 0.466 nan 8.270 nan 0.000 0.507 186 P HA 0.000 nan 4.420 nan 0.000 0.216 186 P CA 0.000 62.854 63.100 -0.411 0.000 0.800 186 P CB 0.000 31.666 31.700 -0.057 0.000 0.726