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 1qn7_1_A DATA FIRST_RESID 13 DATA SEQUENCE DLSKHPSGIV PTLQNIVSTV NLDCKLDLKA IALQARNAEY NPKRFAAVIM DATA SEQUENCE RIREPKTTAL IFASGKMVCT GAKSEDFSKM AARKYARIVQ KLGFPAKFKD DATA SEQUENCE FKIQNIVGSC DVKFPIRLEG LAYSHAAFSS YEPELFPGLI YRMKVPKIVL DATA SEQUENCE LIFVSGKIVI TGAKMRDETY KAFENIYPVL SEFRKI 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.326 176.300 0.043 0.000 2.045 13 D CA 0.000 54.014 54.000 0.023 0.000 0.868 13 D CB 0.000 40.825 40.800 0.041 0.000 0.688 14 L N 0.177 121.414 121.223 0.024 0.000 2.450 14 L HA -0.006 4.334 4.340 -0.000 0.000 0.225 14 L C 2.589 179.465 176.870 0.010 0.000 1.145 14 L CA 2.005 56.858 54.840 0.022 0.000 0.801 14 L CB -1.284 40.783 42.059 0.013 0.000 0.924 14 L HN 0.526 nan 8.230 nan 0.000 0.447 15 S N -0.957 114.745 115.700 0.005 0.000 2.414 15 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 15 S C 2.028 176.605 174.600 -0.039 0.000 1.022 15 S CA 0.810 59.003 58.200 -0.011 0.000 0.958 15 S CB 0.291 63.487 63.200 -0.006 0.000 0.797 15 S HN 0.286 nan 8.310 nan 0.000 0.493 16 K N 0.222 120.588 120.400 -0.056 0.000 2.276 16 K HA 0.093 4.413 4.320 -0.000 0.000 0.198 16 K C -0.186 176.170 176.600 -0.406 0.000 1.052 16 K CA 0.645 56.817 56.287 -0.191 0.000 0.984 16 K CB 0.103 32.507 32.500 -0.159 0.000 0.836 16 K HN 0.409 nan 8.250 nan 0.000 0.490 17 H N 0.871 119.903 119.070 -0.063 0.000 2.530 17 H HA 0.220 4.776 4.556 -0.000 0.000 0.246 17 H C -2.138 173.160 175.328 -0.050 0.000 1.346 17 H CA -1.695 54.316 56.048 -0.061 0.000 1.424 17 H CB 1.713 31.410 29.762 -0.107 0.000 1.445 17 H HN -0.027 nan 8.280 nan 0.000 0.511 18 P HA -0.183 nan 4.420 nan 0.000 0.218 18 P C 1.709 178.997 177.300 -0.019 0.000 1.146 18 P CA 1.393 64.493 63.100 -0.001 0.000 0.813 18 P CB 0.350 32.046 31.700 -0.007 0.000 0.778 19 S N -2.141 113.508 115.700 -0.085 0.000 2.489 19 S HA 0.133 4.603 4.470 -0.000 0.000 0.228 19 S C 1.758 176.255 174.600 -0.171 0.000 0.995 19 S CA 0.658 58.679 58.200 -0.299 0.000 0.934 19 S CB -1.324 61.414 63.200 -0.771 0.000 0.771 19 S HN 0.286 nan 8.310 nan 0.000 0.522 20 G N 0.861 109.634 108.800 -0.044 0.000 2.148 20 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 20 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 20 G C -0.082 174.787 174.900 -0.051 0.000 0.981 20 G CA 0.389 45.473 45.100 -0.026 0.000 0.670 20 G HN 0.608 nan 8.290 nan 0.000 0.528 21 I N -0.081 120.468 120.570 -0.036 0.000 2.545 21 I HA 0.551 4.720 4.170 -0.000 0.000 0.292 21 I C -0.223 175.770 176.117 -0.207 0.000 1.040 21 I CA -1.344 59.898 61.300 -0.097 0.000 1.068 21 I CB 2.448 40.425 38.000 -0.038 0.000 1.251 21 I HN -0.133 nan 8.210 nan 0.000 0.424 22 V N 6.162 125.841 119.914 -0.391 0.000 2.407 22 V HA 0.339 4.459 4.120 -0.000 0.000 0.291 22 V C -2.287 173.587 176.094 -0.367 0.000 1.018 22 V CA -1.775 60.178 62.300 -0.577 0.000 0.842 22 V CB 1.408 32.775 31.823 -0.761 0.000 0.996 22 V HN 0.574 nan 8.190 nan 0.000 0.426 23 P HA 0.137 nan 4.420 nan 0.000 0.265 23 P C -0.007 177.281 177.300 -0.019 0.000 1.193 23 P CA 0.281 63.269 63.100 -0.185 0.000 0.765 23 P CB 0.303 31.986 31.700 -0.028 0.000 0.823 24 T N 3.961 118.484 114.554 -0.052 0.000 2.817 24 T HA 0.286 4.636 4.350 -0.000 0.000 0.293 24 T C 0.313 175.030 174.700 0.028 0.000 0.964 24 T CA -0.406 61.691 62.100 -0.005 0.000 1.085 24 T CB 0.096 68.948 68.868 -0.027 0.000 0.921 24 T HN 0.167 nan 8.240 nan 0.000 0.502 25 L N 3.878 125.135 121.223 0.057 0.000 2.319 25 L HA 0.232 4.572 4.340 -0.000 0.000 0.280 25 L C 1.331 178.232 176.870 0.051 0.000 1.099 25 L CA -0.377 54.495 54.840 0.053 0.000 0.828 25 L CB 0.742 42.841 42.059 0.066 0.000 1.150 25 L HN 0.647 nan 8.230 nan 0.000 0.442 26 Q N 1.761 121.586 119.800 0.041 0.000 2.431 26 Q HA 0.173 4.513 4.340 -0.000 0.000 0.244 26 Q C -0.088 175.939 176.000 0.045 0.000 0.880 26 Q CA 0.349 56.175 55.803 0.038 0.000 0.954 26 Q CB 0.720 29.473 28.738 0.026 0.000 1.105 26 Q HN 0.662 nan 8.270 nan 0.000 0.558 27 N N -0.336 118.393 118.700 0.048 0.000 2.431 27 N HA 0.408 5.148 4.740 -0.000 0.000 0.275 27 N C -2.026 173.518 175.510 0.058 0.000 1.091 27 N CA -0.309 52.772 53.050 0.052 0.000 0.922 27 N CB 1.397 39.907 38.487 0.038 0.000 1.666 27 N HN -0.162 nan 8.380 nan 0.000 0.484 28 I N 2.031 122.647 120.570 0.076 0.000 2.545 28 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 28 I C -0.842 175.320 176.117 0.076 0.000 1.040 28 I CA -0.764 60.584 61.300 0.079 0.000 1.068 28 I CB 2.152 40.224 38.000 0.119 0.000 1.251 28 I HN 0.296 nan 8.210 nan 0.000 0.424 29 V N 5.195 125.135 119.914 0.044 0.000 2.417 29 V HA 0.797 4.917 4.120 -0.000 0.000 0.291 29 V C -0.221 175.865 176.094 -0.014 0.000 1.024 29 V CA -0.400 61.915 62.300 0.024 0.000 0.861 29 V CB 1.617 33.443 31.823 0.004 0.000 0.985 29 V HN 0.855 nan 8.190 nan 0.000 0.436 30 S N 2.721 118.405 115.700 -0.026 0.000 2.627 30 S HA 0.927 5.397 4.470 -0.000 0.000 0.283 30 S C -0.519 173.973 174.600 -0.179 0.000 1.127 30 S CA -0.514 57.578 58.200 -0.181 0.000 0.863 30 S CB 2.459 65.528 63.200 -0.217 0.000 1.121 30 S HN 0.913 nan 8.310 nan 0.000 0.479 31 T N -1.774 112.580 114.554 -0.333 0.000 2.906 31 T HA 0.834 5.184 4.350 -0.000 0.000 0.295 31 T C -0.917 173.600 174.700 -0.306 0.000 1.061 31 T CA -0.800 61.167 62.100 -0.222 0.000 1.000 31 T CB 1.341 70.103 68.868 -0.177 0.000 1.103 31 T HN 1.488 nan 8.240 nan 0.000 0.486 32 V N 0.981 120.776 119.914 -0.198 0.000 3.120 32 V HA 0.703 4.823 4.120 -0.000 0.000 0.303 32 V C -1.802 174.186 176.094 -0.177 0.000 1.238 32 V CA -0.935 61.206 62.300 -0.266 0.000 1.008 32 V CB 2.449 33.993 31.823 -0.466 0.000 1.064 32 V HN 1.104 nan 8.190 nan 0.000 0.434 33 N N 4.223 122.820 118.700 -0.171 0.000 2.469 33 N HA 0.425 5.164 4.740 -0.000 0.000 0.253 33 N C 0.613 176.087 175.510 -0.061 0.000 0.970 33 N CA -0.401 52.594 53.050 -0.090 0.000 0.940 33 N CB 1.208 39.653 38.487 -0.069 0.000 1.128 33 N HN 0.704 nan 8.380 nan 0.000 0.503 34 L N 1.394 122.604 121.223 -0.022 0.000 2.362 34 L HA 0.002 4.342 4.340 -0.000 0.000 0.219 34 L C 0.311 177.205 176.870 0.040 0.000 1.134 34 L CA 0.483 55.340 54.840 0.029 0.000 0.807 34 L CB -0.275 41.804 42.059 0.034 0.000 0.927 34 L HN 0.595 nan 8.230 nan 0.000 0.447 35 D N -0.051 120.359 120.400 0.018 0.000 2.907 35 D HA -0.177 4.463 4.640 -0.000 0.000 0.226 35 D C -0.579 175.743 176.300 0.036 0.000 1.141 35 D CA 0.901 54.916 54.000 0.024 0.000 0.779 35 D CB -1.143 39.678 40.800 0.035 0.000 1.095 35 D HN 0.505 nan 8.370 nan 0.000 0.430 36 C N -1.169 118.152 119.300 0.034 0.000 3.006 36 C HA 0.639 5.099 4.460 -0.000 0.000 0.359 36 C C -0.171 174.837 174.990 0.029 0.000 1.103 36 C CA -1.530 57.519 59.018 0.052 0.000 1.286 36 C CB 1.822 29.619 27.740 0.096 0.000 1.694 36 C HN 0.037 nan 8.230 nan 0.000 0.511 37 K N 2.368 122.791 120.400 0.038 0.000 2.401 37 K HA 0.506 4.826 4.320 -0.000 0.000 0.278 37 K C -0.485 176.119 176.600 0.007 0.000 1.018 37 K CA 0.209 56.505 56.287 0.015 0.000 0.981 37 K CB 0.554 33.072 32.500 0.030 0.000 0.933 37 K HN 0.781 nan 8.250 nan 0.000 0.477 38 L N 1.831 122.986 121.223 -0.114 0.000 2.329 38 L HA 0.243 4.582 4.340 -0.000 0.000 0.279 38 L C 0.386 177.130 176.870 -0.211 0.000 1.014 38 L CA -0.884 53.747 54.840 -0.349 0.000 0.814 38 L CB 1.589 43.316 42.059 -0.554 0.000 1.257 38 L HN 0.458 nan 8.230 nan 0.000 0.424 39 D N 3.127 123.479 120.400 -0.079 0.000 2.365 39 D HA 0.162 4.802 4.640 -0.000 0.000 0.237 39 D C 0.889 177.120 176.300 -0.116 0.000 1.190 39 D CA -0.083 53.934 54.000 0.029 0.000 0.867 39 D CB 1.280 42.212 40.800 0.221 0.000 1.050 39 D HN 0.490 nan 8.370 nan 0.000 0.491 40 L N 3.363 124.453 121.223 -0.221 0.000 2.141 40 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 40 L C 2.246 178.899 176.870 -0.362 0.000 1.094 40 L CA 0.737 55.306 54.840 -0.451 0.000 0.763 40 L CB -0.282 41.295 42.059 -0.804 0.000 0.908 40 L HN 0.252 nan 8.230 nan 0.000 0.437 41 K N 0.903 121.254 120.400 -0.082 0.000 2.155 41 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 41 K C 1.997 178.638 176.600 0.068 0.000 1.052 41 K CA 1.368 57.714 56.287 0.099 0.000 0.948 41 K CB -0.265 32.339 32.500 0.173 0.000 0.728 41 K HN 0.178 nan 8.250 nan 0.000 0.448 42 A N 0.660 123.522 122.820 0.070 0.000 1.898 42 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 42 A C 2.236 179.889 177.584 0.115 0.000 1.181 42 A CA 1.554 53.659 52.037 0.114 0.000 0.620 42 A CB -0.583 18.532 19.000 0.191 0.000 0.819 42 A HN 0.315 nan 8.150 nan 0.000 0.442 43 I N -0.348 120.265 120.570 0.072 0.000 2.315 43 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 43 I C 2.866 178.987 176.117 0.007 0.000 1.117 43 I CA 0.981 62.300 61.300 0.031 0.000 1.404 43 I CB -0.288 37.635 38.000 -0.129 0.000 1.071 43 I HN 0.349 nan 8.210 nan 0.000 0.419 44 A N 0.719 123.531 122.820 -0.014 0.000 2.015 44 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 44 A C 2.239 179.863 177.584 0.067 0.000 1.163 44 A CA 1.160 53.222 52.037 0.043 0.000 0.646 44 A CB -0.514 18.570 19.000 0.140 0.000 0.806 44 A HN 0.391 nan 8.150 nan 0.000 0.448 45 L N -1.548 119.715 121.223 0.067 0.000 2.127 45 L HA -0.109 4.231 4.340 -0.000 0.000 0.203 45 L C 2.716 179.617 176.870 0.053 0.000 1.080 45 L CA 1.038 55.914 54.840 0.061 0.000 0.768 45 L CB -0.470 41.625 42.059 0.060 0.000 0.924 45 L HN 0.393 nan 8.230 nan 0.000 0.444 46 Q N 0.371 120.206 119.800 0.059 0.000 2.163 46 Q HA 0.134 4.474 4.340 -0.000 0.000 0.198 46 Q C 0.928 176.961 176.000 0.054 0.000 0.954 46 Q CA 0.480 56.317 55.803 0.057 0.000 0.851 46 Q CB 0.067 28.850 28.738 0.074 0.000 0.928 46 Q HN 0.442 nan 8.270 nan 0.000 0.459 47 A N 0.660 123.513 122.820 0.056 0.000 2.401 47 A HA 0.465 4.785 4.320 -0.000 0.000 0.259 47 A C 1.065 178.675 177.584 0.044 0.000 1.103 47 A CA 0.420 52.487 52.037 0.051 0.000 0.789 47 A CB 0.510 19.538 19.000 0.046 0.000 1.035 47 A HN 0.398 nan 8.150 nan 0.000 0.491 48 R N 1.465 121.990 120.500 0.042 0.000 2.048 48 R HA 0.084 4.424 4.340 -0.000 0.000 0.221 48 R C 1.497 177.820 176.300 0.038 0.000 1.174 48 R CA 1.572 57.693 56.100 0.036 0.000 0.971 48 R CB -1.742 28.576 30.300 0.030 0.000 0.863 48 R HN 1.422 nan 8.270 nan 0.000 0.439 49 N N 1.069 119.796 118.700 0.044 0.000 2.906 49 N HA 0.567 5.307 4.740 -0.000 0.000 0.282 49 N C 0.013 175.557 175.510 0.056 0.000 1.293 49 N CA 0.463 53.542 53.050 0.049 0.000 1.059 49 N CB -0.360 38.160 38.487 0.055 0.000 1.388 49 N HN 1.057 nan 8.380 nan 0.000 0.533 50 A N 0.411 123.259 122.820 0.046 0.000 2.498 50 A HA 0.772 5.091 4.320 -0.000 0.000 0.298 50 A C -0.669 176.945 177.584 0.050 0.000 1.075 50 A CA -0.656 51.405 52.037 0.041 0.000 0.714 50 A CB 1.143 20.161 19.000 0.029 0.000 1.299 50 A HN 0.564 nan 8.150 nan 0.000 0.407 51 E N 0.540 120.775 120.200 0.058 0.000 2.292 51 E HA 0.546 4.896 4.350 -0.000 0.000 0.272 51 E C -2.225 174.467 176.600 0.153 0.000 0.881 51 E CA -0.652 55.798 56.400 0.083 0.000 0.754 51 E CB 2.181 31.914 29.700 0.055 0.000 1.201 51 E HN 0.646 nan 8.360 nan 0.000 0.425 52 Y N 2.984 123.276 120.300 -0.013 0.000 2.317 52 Y HA 0.378 4.928 4.550 -0.000 0.000 0.325 52 Y C -1.831 174.064 175.900 -0.008 0.000 1.066 52 Y CA -1.314 56.773 58.100 -0.022 0.000 1.203 52 Y CB 1.498 39.936 38.460 -0.037 0.000 1.127 52 Y HN 0.667 nan 8.280 nan 0.000 0.451 53 N N 8.903 127.460 118.700 -0.238 0.000 2.746 53 N HA 0.385 5.125 4.740 -0.000 0.000 0.250 53 N C -2.243 173.058 175.510 -0.349 0.000 1.146 53 N CA -2.552 50.311 53.050 -0.311 0.000 0.828 53 N CB 1.696 40.119 38.487 -0.106 0.000 1.158 53 N HN 0.333 nan 8.380 nan 0.000 0.519 54 P HA -0.239 nan 4.420 nan 0.000 0.216 54 P C 0.721 177.938 177.300 -0.138 0.000 1.150 54 P CA 1.441 64.327 63.100 -0.356 0.000 0.843 54 P CB 0.346 31.813 31.700 -0.389 0.000 0.787 55 K N 0.270 120.593 120.400 -0.128 0.000 2.362 55 K HA -0.104 4.215 4.320 -0.000 0.000 0.200 55 K C 2.259 178.854 176.600 -0.008 0.000 1.046 55 K CA 1.129 57.383 56.287 -0.055 0.000 0.952 55 K CB -0.675 31.792 32.500 -0.054 0.000 0.753 55 K HN 0.075 nan 8.250 nan 0.000 0.466 56 R N -1.375 119.128 120.500 0.006 0.000 2.103 56 R HA 0.205 4.545 4.340 -0.000 0.000 0.212 56 R C -0.694 175.730 176.300 0.206 0.000 1.107 56 R CA 0.352 56.496 56.100 0.073 0.000 1.025 56 R CB 0.311 30.642 30.300 0.051 0.000 0.929 56 R HN 0.229 nan 8.270 nan 0.000 0.456 57 F N -0.682 119.264 119.950 -0.008 0.000 2.635 57 F HA 0.454 4.981 4.527 -0.000 0.000 0.314 57 F C -1.248 174.597 175.800 0.076 0.000 1.119 57 F CA -1.328 56.696 58.000 0.039 0.000 1.000 57 F CB 1.887 40.908 39.000 0.034 0.000 1.278 57 F HN 0.041 nan 8.300 nan 0.000 0.446 58 A N 4.233 126.748 122.820 -0.508 0.000 3.029 58 A HA 0.712 5.031 4.320 -0.000 0.000 0.251 58 A C -0.218 177.169 177.584 -0.328 0.000 1.749 58 A CA 0.736 52.624 52.037 -0.248 0.000 1.386 58 A CB -1.339 17.568 19.000 -0.154 0.000 1.043 58 A HN 1.429 nan 8.150 nan 0.000 0.638 59 A N -0.342 122.316 122.820 -0.270 0.000 2.605 59 A HA 0.583 4.903 4.320 -0.000 0.000 0.294 59 A C -0.884 176.604 177.584 -0.161 0.000 1.062 59 A CA -0.429 51.302 52.037 -0.511 0.000 0.682 59 A CB 0.752 19.084 19.000 -1.114 0.000 1.278 59 A HN 0.513 nan 8.150 nan 0.000 0.410 60 V N 2.061 121.769 119.914 -0.344 0.000 2.546 60 V HA 0.356 4.476 4.120 -0.000 0.000 0.284 60 V C -0.127 175.874 176.094 -0.155 0.000 1.050 60 V CA 0.021 62.201 62.300 -0.200 0.000 0.981 60 V CB 1.167 32.802 31.823 -0.314 0.000 0.990 60 V HN 0.608 nan 8.190 nan 0.000 0.474 61 I N 5.934 126.477 120.570 -0.044 0.000 2.330 61 I HA 0.448 4.618 4.170 -0.000 0.000 0.289 61 I C -0.036 176.061 176.117 -0.034 0.000 1.001 61 I CA 0.131 61.402 61.300 -0.048 0.000 1.193 61 I CB 1.177 39.179 38.000 0.003 0.000 1.345 61 I HN 0.550 nan 8.210 nan 0.000 0.461 62 M N 6.319 125.879 119.600 -0.068 0.000 2.664 62 M HA 0.629 5.109 4.480 -0.000 0.000 0.314 62 M C -1.059 175.305 176.300 0.107 0.000 1.200 62 M CA -0.489 54.826 55.300 0.025 0.000 0.916 62 M CB 2.177 34.801 32.600 0.040 0.000 1.717 62 M HN 0.482 nan 8.290 nan 0.000 0.470 63 R N 2.719 123.355 120.500 0.226 0.000 2.707 63 R HA 0.731 5.071 4.340 -0.000 0.000 0.272 63 R C -1.477 174.945 176.300 0.203 0.000 1.011 63 R CA -0.833 55.419 56.100 0.253 0.000 0.893 63 R CB 2.298 32.669 30.300 0.118 0.000 1.233 63 R HN 0.788 nan 8.270 nan 0.000 0.464 64 I N -2.181 118.464 120.570 0.126 0.000 2.828 64 I HA 0.482 4.652 4.170 -0.000 0.000 0.302 64 I C 0.543 176.643 176.117 -0.028 0.000 1.101 64 I CA -1.158 60.123 61.300 -0.032 0.000 1.031 64 I CB 2.754 40.614 38.000 -0.232 0.000 1.231 64 I HN 0.479 nan 8.210 nan 0.000 0.427 65 R N 1.170 121.643 120.500 -0.045 0.000 2.073 65 R HA 0.118 4.457 4.340 -0.000 0.000 0.229 65 R C -0.311 175.943 176.300 -0.077 0.000 1.120 65 R CA 1.062 57.134 56.100 -0.047 0.000 0.967 65 R CB 0.115 30.390 30.300 -0.042 0.000 0.862 65 R HN 0.661 nan 8.270 nan 0.000 0.436 66 E N 0.414 120.556 120.200 -0.098 0.000 2.265 66 E HA 0.299 4.648 4.350 -0.000 0.000 0.262 66 E C -2.617 173.902 176.600 -0.135 0.000 0.889 66 E CA -2.201 54.120 56.400 -0.132 0.000 0.789 66 E CB 2.037 31.670 29.700 -0.112 0.000 1.221 66 E HN -0.031 nan 8.360 nan 0.000 0.414 67 P HA 0.102 nan 4.420 nan 0.000 0.275 67 P C -0.239 176.985 177.300 -0.128 0.000 1.227 67 P CA -0.420 62.541 63.100 -0.232 0.000 0.781 67 P CB 0.788 32.354 31.700 -0.224 0.000 0.906 68 K N 2.688 123.012 120.400 -0.126 0.000 2.351 68 K HA 0.193 4.513 4.320 -0.000 0.000 0.287 68 K C -0.220 176.387 176.600 0.013 0.000 1.068 68 K CA 0.390 56.648 56.287 -0.048 0.000 0.998 68 K CB -0.587 31.881 32.500 -0.053 0.000 0.968 68 K HN 0.627 nan 8.250 nan 0.000 0.464 69 T N -0.301 114.302 114.554 0.082 0.000 2.787 69 T HA 0.435 4.785 4.350 -0.000 0.000 0.297 69 T C -0.646 174.186 174.700 0.220 0.000 1.221 69 T CA -0.879 61.318 62.100 0.162 0.000 1.006 69 T CB 1.926 70.948 68.868 0.258 0.000 1.328 69 T HN 0.232 nan 8.240 nan 0.000 0.509 70 T N 0.811 115.462 114.554 0.161 0.000 2.921 70 T HA 0.776 5.126 4.350 -0.000 0.000 0.297 70 T C -0.743 173.889 174.700 -0.113 0.000 1.013 70 T CA -0.591 61.545 62.100 0.060 0.000 0.990 70 T CB 1.394 70.275 68.868 0.020 0.000 1.023 70 T HN 1.099 nan 8.240 nan 0.000 0.447 71 A N 3.189 125.769 122.820 -0.401 0.000 2.337 71 A HA 0.882 5.202 4.320 -0.000 0.000 0.329 71 A C -0.920 176.475 177.584 -0.316 0.000 1.146 71 A CA -0.720 50.984 52.037 -0.555 0.000 0.800 71 A CB 0.698 18.899 19.000 -1.332 0.000 1.220 71 A HN 0.814 nan 8.150 nan 0.000 0.472 72 L N 2.956 124.057 121.223 -0.203 0.000 2.294 72 L HA 0.472 4.812 4.340 -0.000 0.000 0.283 72 L C -0.867 175.771 176.870 -0.388 0.000 1.015 72 L CA -0.073 54.621 54.840 -0.245 0.000 0.831 72 L CB 1.182 43.230 42.059 -0.018 0.000 1.217 72 L HN 0.568 nan 8.230 nan 0.000 0.420 73 I N 3.260 123.528 120.570 -0.503 0.000 2.339 73 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 73 I C -0.540 175.223 176.117 -0.590 0.000 0.994 73 I CA -0.256 60.808 61.300 -0.393 0.000 1.191 73 I CB 0.995 38.824 38.000 -0.286 0.000 1.343 73 I HN 0.314 nan 8.210 nan 0.000 0.458 74 F N 3.246 123.104 119.950 -0.154 0.000 2.483 74 F HA 0.485 5.011 4.527 -0.000 0.000 0.329 74 F C 1.362 177.054 175.800 -0.180 0.000 1.064 74 F CA -0.621 57.277 58.000 -0.169 0.000 0.986 74 F CB 1.401 40.315 39.000 -0.142 0.000 1.218 74 F HN 0.491 nan 8.300 nan 0.000 0.484 75 A N 0.519 123.337 122.820 -0.004 0.000 1.978 75 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 75 A C 2.147 179.713 177.584 -0.029 0.000 1.170 75 A CA 2.070 54.070 52.037 -0.062 0.000 0.636 75 A CB -1.243 17.733 19.000 -0.041 0.000 0.810 75 A HN 0.774 nan 8.150 nan 0.000 0.448 76 S N -1.916 113.793 115.700 0.014 0.000 2.507 76 S HA 0.269 4.739 4.470 -0.000 0.000 0.235 76 S C 1.590 176.183 174.600 -0.010 0.000 0.988 76 S CA 1.279 59.476 58.200 -0.006 0.000 0.944 76 S CB -0.491 62.694 63.200 -0.026 0.000 0.762 76 S HN 1.957 nan 8.310 nan 0.000 0.526 77 G N 0.506 109.300 108.800 -0.009 0.000 2.194 77 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.236 77 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.236 77 G C 0.076 174.978 174.900 0.004 0.000 0.987 77 G CA 0.083 45.171 45.100 -0.021 0.000 0.635 77 G HN 0.475 nan 8.290 nan 0.000 0.520 78 K N 0.099 120.517 120.400 0.030 0.000 2.168 78 K HA 0.672 4.992 4.320 -0.000 0.000 0.258 78 K C 0.245 176.935 176.600 0.150 0.000 1.010 78 K CA -0.097 56.206 56.287 0.027 0.000 0.929 78 K CB 1.326 33.786 32.500 -0.066 0.000 0.998 78 K HN 0.501 nan 8.250 nan 0.000 0.479 79 M N 1.057 120.717 119.600 0.100 0.000 2.365 79 M HA 0.235 4.715 4.480 -0.000 0.000 0.287 79 M C -1.792 174.563 176.300 0.091 0.000 1.154 79 M CA -0.720 54.656 55.300 0.127 0.000 0.941 79 M CB 1.931 34.549 32.600 0.030 0.000 1.704 79 M HN 0.188 nan 8.290 nan 0.000 0.479 80 V N 3.267 123.264 119.914 0.138 0.000 2.483 80 V HA 0.579 4.699 4.120 -0.000 0.000 0.295 80 V C -0.892 175.210 176.094 0.014 0.000 1.035 80 V CA -0.615 61.736 62.300 0.086 0.000 0.896 80 V CB 1.610 33.534 31.823 0.169 0.000 0.986 80 V HN 0.961 nan 8.190 nan 0.000 0.447 81 C N 4.973 124.294 119.300 0.035 0.000 2.396 81 C HA 0.887 5.347 4.460 -0.000 0.000 0.321 81 C C 0.259 175.299 174.990 0.083 0.000 1.233 81 C CA 0.044 59.102 59.018 0.067 0.000 1.440 81 C CB 0.521 28.383 27.740 0.203 0.000 2.110 81 C HN 1.104 nan 8.230 nan 0.000 0.473 82 T N 1.482 116.080 114.554 0.074 0.000 2.906 82 T HA 0.767 5.116 4.350 -0.000 0.000 0.295 82 T C 0.713 175.462 174.700 0.082 0.000 1.075 82 T CA 0.338 62.478 62.100 0.067 0.000 1.005 82 T CB 1.409 70.297 68.868 0.033 0.000 1.136 82 T HN 2.181 nan 8.240 nan 0.000 0.498 83 G N 0.318 109.161 108.800 0.070 0.000 2.234 83 G HA2 0.074 4.034 3.960 -0.000 0.000 0.235 83 G HA3 0.074 4.034 3.960 -0.000 0.000 0.235 83 G C 0.489 175.432 174.900 0.071 0.000 0.997 83 G CA -0.019 45.119 45.100 0.063 0.000 0.623 83 G HN 1.617 nan 8.290 nan 0.000 0.514 84 A N 0.239 123.124 122.820 0.109 0.000 2.425 84 A HA 0.611 4.931 4.320 -0.000 0.000 0.242 84 A C 1.337 179.005 177.584 0.140 0.000 1.077 84 A CA 0.895 53.011 52.037 0.131 0.000 0.781 84 A CB 0.379 19.507 19.000 0.213 0.000 1.020 84 A HN 0.156 nan 8.150 nan 0.000 0.494 85 K N 0.369 120.872 120.400 0.172 0.000 2.426 85 K HA 0.081 4.400 4.320 -0.000 0.000 0.193 85 K C 0.510 177.251 176.600 0.233 0.000 1.028 85 K CA 1.051 57.447 56.287 0.182 0.000 1.047 85 K CB -0.254 32.342 32.500 0.161 0.000 0.821 85 K HN 0.854 nan 8.250 nan 0.000 0.513 86 S N -1.236 114.646 115.700 0.302 0.000 2.671 86 S HA 0.370 4.840 4.470 -0.000 0.000 0.277 86 S C 0.407 175.104 174.600 0.162 0.000 1.165 86 S CA -0.755 57.551 58.200 0.177 0.000 0.822 86 S CB 1.556 64.787 63.200 0.052 0.000 1.150 86 S HN -0.117 nan 8.310 nan 0.000 0.479 87 E N 0.892 121.150 120.200 0.095 0.000 2.072 87 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 87 E C 0.945 177.613 176.600 0.113 0.000 0.982 87 E CA 1.434 57.918 56.400 0.140 0.000 0.803 87 E CB -0.200 29.569 29.700 0.115 0.000 0.755 87 E HN 0.635 nan 8.360 nan 0.000 0.453 88 D N 0.034 120.421 120.400 -0.023 0.000 2.104 88 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 88 D C 1.585 177.875 176.300 -0.017 0.000 0.994 88 D CA 0.869 54.806 54.000 -0.105 0.000 0.830 88 D CB -0.265 40.382 40.800 -0.255 0.000 0.959 88 D HN 0.091 nan 8.370 nan 0.000 0.452 89 F N 0.934 120.904 119.950 0.033 0.000 2.161 89 F HA -0.122 4.404 4.527 -0.000 0.000 0.300 89 F C 2.746 178.591 175.800 0.075 0.000 1.089 89 F CA 0.563 58.585 58.000 0.037 0.000 1.282 89 F CB -0.943 38.082 39.000 0.042 0.000 1.010 89 F HN -0.101 nan 8.300 nan 0.000 0.485 90 S N -0.599 115.292 115.700 0.319 0.000 2.371 90 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 90 S C 2.233 177.040 174.600 0.344 0.000 1.029 90 S CA 1.227 59.632 58.200 0.342 0.000 0.978 90 S CB -0.189 63.238 63.200 0.380 0.000 0.833 90 S HN 0.363 nan 8.310 nan 0.000 0.466 91 K N 0.350 120.811 120.400 0.102 0.000 2.057 91 K HA -0.033 4.286 4.320 -0.000 0.000 0.206 91 K C 2.322 178.863 176.600 -0.099 0.000 1.050 91 K CA 1.340 57.399 56.287 -0.381 0.000 0.935 91 K CB -0.262 31.817 32.500 -0.702 0.000 0.715 91 K HN 0.397 nan 8.250 nan 0.000 0.439 92 M N 0.181 119.766 119.600 -0.025 0.000 2.067 92 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 92 M C 2.078 178.395 176.300 0.027 0.000 1.069 92 M CA 1.993 57.288 55.300 -0.008 0.000 1.117 92 M CB -0.161 32.494 32.600 0.091 0.000 1.334 92 M HN 0.286 nan 8.290 nan 0.000 0.407 93 A N 0.003 122.887 122.820 0.107 0.000 1.933 93 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 93 A C 2.256 179.961 177.584 0.202 0.000 1.175 93 A CA 1.782 53.858 52.037 0.065 0.000 0.628 93 A CB -1.103 17.992 19.000 0.158 0.000 0.814 93 A HN 0.654 nan 8.150 nan 0.000 0.444 94 A N -0.121 122.941 122.820 0.403 0.000 1.933 94 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 94 A C 2.252 180.181 177.584 0.576 0.000 1.175 94 A CA 1.559 53.962 52.037 0.611 0.000 0.628 94 A CB -0.438 19.012 19.000 0.751 0.000 0.814 94 A HN 0.564 nan 8.150 nan 0.000 0.444 95 R N -0.384 120.249 120.500 0.222 0.000 2.090 95 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 95 R C 2.112 178.407 176.300 -0.008 0.000 1.110 95 R CA 1.374 57.416 56.100 -0.096 0.000 0.973 95 R CB -0.238 29.796 30.300 -0.443 0.000 0.869 95 R HN 0.495 nan 8.270 nan 0.000 0.440 96 K N -0.240 120.132 120.400 -0.048 0.000 2.097 96 K HA -0.148 4.171 4.320 -0.000 0.000 0.206 96 K C 1.838 178.396 176.600 -0.070 0.000 1.049 96 K CA 1.404 57.621 56.287 -0.116 0.000 0.933 96 K CB -0.119 32.245 32.500 -0.228 0.000 0.717 96 K HN 0.171 nan 8.250 nan 0.000 0.442 97 Y N 0.744 121.096 120.300 0.087 0.000 2.200 97 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 97 Y C 2.497 178.456 175.900 0.098 0.000 1.137 97 Y CA 1.030 59.181 58.100 0.086 0.000 1.163 97 Y CB -0.661 37.858 38.460 0.100 0.000 0.988 97 Y HN 0.057 nan 8.280 nan 0.000 0.518 98 A N 0.234 123.245 122.820 0.317 0.000 1.933 98 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 98 A C 2.230 179.916 177.584 0.171 0.000 1.175 98 A CA 1.835 54.029 52.037 0.262 0.000 0.628 98 A CB -0.563 18.669 19.000 0.387 0.000 0.814 98 A HN 0.404 nan 8.150 nan 0.000 0.444 99 R N -0.649 119.921 120.500 0.117 0.000 2.115 99 R HA 0.089 4.429 4.340 -0.000 0.000 0.230 99 R C 1.895 178.242 176.300 0.079 0.000 1.111 99 R CA 1.174 57.317 56.100 0.071 0.000 0.976 99 R CB -0.364 29.947 30.300 0.019 0.000 0.870 99 R HN 0.586 nan 8.270 nan 0.000 0.445 100 I N -0.148 120.476 120.570 0.090 0.000 2.179 100 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 100 I C 1.991 178.183 176.117 0.125 0.000 1.088 100 I CA 1.179 62.535 61.300 0.093 0.000 1.357 100 I CB -0.174 37.893 38.000 0.110 0.000 1.051 100 I HN -0.010 nan 8.210 nan 0.000 0.409 101 V N 0.367 120.367 119.914 0.142 0.000 2.343 101 V HA -0.308 3.811 4.120 -0.000 0.000 0.247 101 V C 2.389 178.635 176.094 0.253 0.000 1.051 101 V CA 1.775 64.175 62.300 0.167 0.000 1.036 101 V CB -0.724 31.145 31.823 0.077 0.000 0.654 101 V HN 0.467 nan 8.190 nan 0.000 0.451 102 Q N -0.067 119.840 119.800 0.178 0.000 2.030 102 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 102 Q C 2.229 178.299 176.000 0.117 0.000 0.986 102 Q CA 1.618 57.511 55.803 0.150 0.000 0.843 102 Q CB -0.228 28.572 28.738 0.103 0.000 0.904 102 Q HN 0.574 nan 8.270 nan 0.000 0.420 103 K N 0.059 120.516 120.400 0.095 0.000 2.515 103 K HA -0.092 4.227 4.320 -0.000 0.000 0.196 103 K C 1.134 177.776 176.600 0.070 0.000 1.038 103 K CA 0.321 56.646 56.287 0.064 0.000 0.967 103 K CB 0.154 32.684 32.500 0.049 0.000 0.780 103 K HN 0.071 nan 8.250 nan 0.000 0.483 104 L N -0.451 120.852 121.223 0.134 0.000 2.592 104 L HA 0.149 4.489 4.340 -0.000 0.000 0.227 104 L C 1.085 177.949 176.870 -0.010 0.000 1.127 104 L CA 0.941 55.874 54.840 0.154 0.000 0.884 104 L CB 0.204 42.462 42.059 0.333 0.000 1.065 104 L HN 0.392 nan 8.230 nan 0.000 0.457 105 G N -1.820 106.944 108.800 -0.060 0.000 2.184 105 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.206 105 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.206 105 G C 0.150 174.809 174.900 -0.403 0.000 0.995 105 G CA -0.227 44.706 45.100 -0.278 0.000 0.651 105 G HN 0.150 nan 8.290 nan 0.000 0.511 106 F N 1.772 121.732 119.950 0.016 0.000 2.421 106 F HA 0.528 5.054 4.527 -0.000 0.000 0.337 106 F C -1.498 174.317 175.800 0.025 0.000 1.105 106 F CA -2.642 55.369 58.000 0.017 0.000 1.049 106 F CB 1.522 40.531 39.000 0.016 0.000 1.139 106 F HN -0.159 nan 8.300 nan 0.000 0.479 107 P HA 0.109 nan 4.420 nan 0.000 0.241 107 P C -0.603 176.775 177.300 0.131 0.000 1.760 107 P CA 0.172 63.341 63.100 0.115 0.000 1.081 107 P CB -0.187 31.561 31.700 0.080 0.000 1.975 108 A N 3.846 126.756 122.820 0.151 0.000 2.409 108 A HA 0.405 4.725 4.320 -0.000 0.000 0.262 108 A C 0.603 178.270 177.584 0.137 0.000 1.113 108 A CA -0.130 51.992 52.037 0.140 0.000 0.790 108 A CB 0.609 19.701 19.000 0.152 0.000 1.046 108 A HN 0.182 nan 8.150 nan 0.000 0.496 109 K N 0.387 120.870 120.400 0.137 0.000 2.502 109 K HA 0.583 4.903 4.320 -0.000 0.000 0.256 109 K C -1.343 175.410 176.600 0.256 0.000 1.053 109 K CA -0.532 55.852 56.287 0.161 0.000 1.002 109 K CB 0.507 33.076 32.500 0.116 0.000 1.384 109 K HN 0.567 nan 8.250 nan 0.000 0.537 110 F N 1.226 121.215 119.950 0.065 0.000 2.872 110 F HA 0.265 4.791 4.527 -0.000 0.000 0.365 110 F C -0.473 175.381 175.800 0.091 0.000 1.296 110 F CA -0.522 57.529 58.000 0.086 0.000 1.199 110 F CB 0.751 39.795 39.000 0.073 0.000 1.687 110 F HN 0.168 nan 8.300 nan 0.000 0.604 111 K N 3.459 123.848 120.400 -0.019 0.000 2.185 111 K HA 0.275 4.595 4.320 -0.000 0.000 0.269 111 K C -0.433 176.128 176.600 -0.065 0.000 0.987 111 K CA -0.197 56.087 56.287 -0.005 0.000 0.865 111 K CB 0.705 33.210 32.500 0.008 0.000 1.090 111 K HN 0.511 nan 8.250 nan 0.000 0.450 112 D N 3.163 123.560 120.400 -0.005 0.000 2.705 112 D HA -0.255 4.385 4.640 -0.000 0.000 0.240 112 D C -0.532 175.735 176.300 -0.056 0.000 1.137 112 D CA 0.778 54.769 54.000 -0.015 0.000 0.677 112 D CB -1.445 39.328 40.800 -0.044 0.000 1.049 112 D HN 0.439 nan 8.370 nan 0.000 0.427 113 F N 1.351 121.215 119.950 -0.144 0.000 2.543 113 F HA 0.258 4.785 4.527 -0.000 0.000 0.375 113 F C 0.548 176.322 175.800 -0.043 0.000 1.075 113 F CA 0.280 58.184 58.000 -0.159 0.000 1.225 113 F CB 0.613 39.585 39.000 -0.047 0.000 1.099 113 F HN -0.029 nan 8.300 nan 0.000 0.561 114 K N 7.439 127.313 120.400 -0.877 0.000 2.501 114 K HA 0.390 4.710 4.320 -0.000 0.000 0.252 114 K C -1.552 174.661 176.600 -0.645 0.000 0.934 114 K CA -0.881 55.075 56.287 -0.553 0.000 0.797 114 K CB 1.223 33.567 32.500 -0.260 0.000 1.270 114 K HN 0.526 nan 8.250 nan 0.000 0.431 115 I N 4.749 125.110 120.570 -0.348 0.000 2.452 115 I HA 0.034 4.203 4.170 -0.000 0.000 0.287 115 I C 1.054 177.094 176.117 -0.128 0.000 1.079 115 I CA 0.317 61.509 61.300 -0.180 0.000 1.387 115 I CB 1.309 39.303 38.000 -0.009 0.000 1.404 115 I HN 0.752 nan 8.210 nan 0.000 0.522 116 Q N 3.980 123.713 119.800 -0.113 0.000 2.392 116 Q HA 0.135 4.474 4.340 -0.000 0.000 0.219 116 Q C 0.092 176.066 176.000 -0.042 0.000 0.895 116 Q CA 0.387 56.143 55.803 -0.079 0.000 0.929 116 Q CB 0.524 29.211 28.738 -0.085 0.000 1.077 116 Q HN 0.685 nan 8.270 nan 0.000 0.532 117 N N -0.167 118.517 118.700 -0.026 0.000 2.521 117 N HA 0.318 5.058 4.740 -0.000 0.000 0.269 117 N C -1.938 173.573 175.510 0.002 0.000 1.079 117 N CA -0.196 52.848 53.050 -0.010 0.000 0.980 117 N CB 1.310 39.793 38.487 -0.007 0.000 1.667 117 N HN -0.113 nan 8.380 nan 0.000 0.498 118 I N 2.295 122.866 120.570 0.001 0.000 2.433 118 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 118 I C -0.553 175.569 176.117 0.008 0.000 1.001 118 I CA -1.130 60.173 61.300 0.005 0.000 1.119 118 I CB 2.003 39.991 38.000 -0.019 0.000 1.289 118 I HN 0.179 nan 8.210 nan 0.000 0.438 119 V N 4.802 124.728 119.914 0.019 0.000 2.417 119 V HA 0.792 4.912 4.120 -0.000 0.000 0.291 119 V C 0.372 176.482 176.094 0.026 0.000 1.024 119 V CA -0.363 61.953 62.300 0.026 0.000 0.861 119 V CB 1.428 33.270 31.823 0.032 0.000 0.985 119 V HN 0.933 nan 8.190 nan 0.000 0.436 120 G N 2.621 111.438 108.800 0.028 0.000 2.658 120 G HA2 0.836 4.796 3.960 -0.000 0.000 0.292 120 G HA3 0.836 4.796 3.960 -0.000 0.000 0.292 120 G C -0.857 174.056 174.900 0.023 0.000 1.320 120 G CA -0.283 44.830 45.100 0.022 0.000 0.933 120 G HN 1.024 nan 8.290 nan 0.000 0.476 121 S N -2.130 113.566 115.700 -0.006 0.000 2.550 121 S HA 0.773 5.242 4.470 -0.000 0.000 0.270 121 S C -0.404 174.141 174.600 -0.092 0.000 1.145 121 S CA -0.274 57.916 58.200 -0.017 0.000 0.852 121 S CB 1.076 64.279 63.200 0.005 0.000 1.119 121 S HN 2.086 nan 8.310 nan 0.000 0.465 122 C N -0.113 119.114 119.300 -0.122 0.000 3.332 122 C HA 0.899 5.359 4.460 -0.000 0.000 0.329 122 C C -1.798 173.125 174.990 -0.113 0.000 1.434 122 C CA -0.661 58.238 59.018 -0.199 0.000 1.314 122 C CB 0.862 28.319 27.740 -0.472 0.000 1.664 122 C HN 0.967 nan 8.230 nan 0.000 0.457 123 D N 0.338 120.674 120.400 -0.107 0.000 2.505 123 D HA 0.437 5.077 4.640 -0.000 0.000 0.250 123 D C 0.867 177.143 176.300 -0.040 0.000 1.164 123 D CA -0.376 53.589 54.000 -0.058 0.000 0.870 123 D CB 1.981 42.751 40.800 -0.049 0.000 1.160 123 D HN 0.945 nan 8.370 nan 0.000 0.549 124 V N 1.538 121.414 119.914 -0.062 0.000 3.217 124 V HA 0.083 4.203 4.120 -0.000 0.000 0.264 124 V C 0.912 176.925 176.094 -0.134 0.000 1.135 124 V CA 0.570 62.819 62.300 -0.085 0.000 1.142 124 V CB -1.020 30.558 31.823 -0.409 0.000 0.754 124 V HN 0.782 nan 8.190 nan 0.000 0.484 125 K N 0.236 120.574 120.400 -0.103 0.000 3.230 125 K HA -0.195 4.125 4.320 -0.000 0.000 0.285 125 K C -0.333 176.354 176.600 0.145 0.000 1.196 125 K CA 1.112 57.415 56.287 0.027 0.000 0.838 125 K CB -2.063 30.492 32.500 0.092 0.000 1.262 125 K HN 0.889 nan 8.250 nan 0.000 0.492 126 F N -2.332 117.665 119.950 0.078 0.000 2.628 126 F HA 0.606 5.132 4.527 -0.000 0.000 0.309 126 F C -3.041 172.790 175.800 0.052 0.000 1.108 126 F CA -2.874 55.158 58.000 0.054 0.000 0.971 126 F CB 1.002 40.027 39.000 0.042 0.000 1.279 126 F HN -0.303 nan 8.300 nan 0.000 0.441 127 P HA 0.300 nan 4.420 nan 0.000 0.274 127 P C -0.802 176.647 177.300 0.248 0.000 1.231 127 P CA -0.113 63.096 63.100 0.183 0.000 0.790 127 P CB 1.603 33.382 31.700 0.132 0.000 0.951 128 I N 2.038 122.695 120.570 0.145 0.000 2.493 128 I HA 0.341 4.511 4.170 -0.000 0.000 0.298 128 I C 1.125 177.285 176.117 0.072 0.000 0.998 128 I CA -1.007 60.374 61.300 0.134 0.000 1.137 128 I CB 1.169 39.200 38.000 0.051 0.000 1.310 128 I HN 0.263 nan 8.210 nan 0.000 0.445 129 R N 4.999 125.561 120.500 0.103 0.000 2.891 129 R HA 0.289 4.629 4.340 -0.000 0.000 0.248 129 R C 1.157 177.426 176.300 -0.052 0.000 1.439 129 R CA -0.257 55.885 56.100 0.070 0.000 1.288 129 R CB 0.259 30.658 30.300 0.165 0.000 1.212 129 R HN 0.599 nan 8.270 nan 0.000 0.605 130 L N 0.818 121.931 121.223 -0.182 0.000 2.081 130 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 130 L C 2.277 178.868 176.870 -0.465 0.000 1.080 130 L CA 1.354 55.908 54.840 -0.476 0.000 0.754 130 L CB -0.249 41.276 42.059 -0.891 0.000 0.893 130 L HN 0.435 nan 8.230 nan 0.000 0.433 131 E N 0.587 120.683 120.200 -0.173 0.000 2.106 131 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 131 E C 2.086 178.703 176.600 0.028 0.000 0.984 131 E CA 1.422 57.862 56.400 0.067 0.000 0.806 131 E CB -0.370 29.436 29.700 0.178 0.000 0.750 131 E HN 0.344 nan 8.360 nan 0.000 0.458 132 G N 0.698 109.486 108.800 -0.020 0.000 2.402 132 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 132 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 132 G C 1.665 176.268 174.900 -0.495 0.000 1.162 132 G CA 0.664 45.758 45.100 -0.010 0.000 0.777 132 G HN 0.344 nan 8.290 nan 0.000 0.539 133 L N 0.557 121.283 121.223 -0.829 0.000 2.017 133 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 133 L C 3.265 179.915 176.870 -0.367 0.000 1.073 133 L CA 1.521 55.724 54.840 -1.063 0.000 0.745 133 L CB -0.257 41.414 42.059 -0.646 0.000 0.894 133 L HN 0.295 nan 8.230 nan 0.000 0.432 134 A N -0.905 121.806 122.820 -0.182 0.000 1.858 134 A HA -0.329 3.991 4.320 -0.000 0.000 0.216 134 A C 2.144 179.775 177.584 0.079 0.000 1.190 134 A CA 1.912 53.956 52.037 0.012 0.000 0.617 134 A CB -1.186 17.876 19.000 0.103 0.000 0.827 134 A HN 0.602 nan 8.150 nan 0.000 0.443 135 Y N 1.915 122.208 120.300 -0.013 0.000 2.224 135 Y HA -0.221 4.329 4.550 -0.000 0.000 0.289 135 Y C 2.809 178.734 175.900 0.042 0.000 1.146 135 Y CA 1.944 60.059 58.100 0.026 0.000 1.182 135 Y CB -0.267 38.215 38.460 0.036 0.000 0.983 135 Y HN 0.424 nan 8.280 nan 0.000 0.524 136 S N -1.826 113.887 115.700 0.023 0.000 2.489 136 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 136 S C 0.596 175.141 174.600 -0.092 0.000 0.995 136 S CA 0.793 59.004 58.200 0.018 0.000 0.934 136 S CB -0.422 62.967 63.200 0.314 0.000 0.771 136 S HN 0.611 nan 8.310 nan 0.000 0.522 137 H N 0.187 119.245 119.070 -0.021 0.000 2.624 137 H HA 0.527 5.083 4.556 -0.000 0.000 0.233 137 H C 1.234 176.600 175.328 0.063 0.000 1.376 137 H CA 0.094 56.209 56.048 0.113 0.000 1.137 137 H CB 0.605 30.483 29.762 0.192 0.000 1.867 137 H HN 0.420 nan 8.280 nan 0.000 0.547 138 A N 1.207 124.042 122.820 0.024 0.000 1.908 138 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 138 A C 2.508 180.047 177.584 -0.074 0.000 1.181 138 A CA 1.699 53.719 52.037 -0.029 0.000 0.627 138 A CB -0.403 18.542 19.000 -0.092 0.000 0.818 138 A HN 0.534 nan 8.150 nan 0.000 0.445 139 A N -1.656 121.073 122.820 -0.152 0.000 2.032 139 A HA 0.003 4.322 4.320 -0.000 0.000 0.221 139 A C 1.655 178.898 177.584 -0.568 0.000 1.165 139 A CA 1.670 53.467 52.037 -0.399 0.000 0.645 139 A CB -0.622 18.019 19.000 -0.597 0.000 0.807 139 A HN 0.573 nan 8.150 nan 0.000 0.453 140 F N -1.082 118.728 119.950 -0.233 0.000 2.724 140 F HA 0.239 4.766 4.527 -0.000 0.000 0.306 140 F C 0.847 176.369 175.800 -0.463 0.000 1.100 140 F CA -0.007 57.728 58.000 -0.441 0.000 1.255 140 F CB 0.129 38.587 39.000 -0.903 0.000 1.072 140 F HN -0.105 nan 8.300 nan 0.000 0.589 141 S N -0.326 115.322 115.700 -0.086 0.000 2.608 141 S HA 0.645 5.115 4.470 -0.000 0.000 0.291 141 S C -0.147 174.471 174.600 0.029 0.000 1.146 141 S CA -0.633 57.554 58.200 -0.022 0.000 1.043 141 S CB 1.690 64.922 63.200 0.052 0.000 1.037 141 S HN -0.021 nan 8.310 nan 0.000 0.520 142 S N 2.118 117.865 115.700 0.078 0.000 2.721 142 S HA 0.368 4.838 4.470 -0.000 0.000 0.264 142 S C -1.798 172.917 174.600 0.191 0.000 1.161 142 S CA -0.536 57.722 58.200 0.098 0.000 1.113 142 S CB 0.503 63.742 63.200 0.064 0.000 1.079 142 S HN 0.638 nan 8.310 nan 0.000 0.479 143 Y N 2.879 123.199 120.300 0.033 0.000 2.363 143 Y HA 0.513 5.063 4.550 -0.000 0.000 0.325 143 Y C -0.834 175.089 175.900 0.038 0.000 0.984 143 Y CA -1.033 57.087 58.100 0.033 0.000 1.248 143 Y CB 0.919 39.389 38.460 0.016 0.000 1.116 143 Y HN 0.463 nan 8.280 nan 0.000 0.470 144 E N 8.595 128.666 120.200 -0.216 0.000 2.914 144 E HA 0.205 4.555 4.350 -0.000 0.000 0.246 144 E C -2.256 174.175 176.600 -0.281 0.000 1.146 144 E CA -1.772 54.477 56.400 -0.251 0.000 0.803 144 E CB 1.335 30.993 29.700 -0.070 0.000 1.409 144 E HN 0.494 nan 8.360 nan 0.000 0.392 145 P HA -0.205 nan 4.420 nan 0.000 0.218 145 P C 0.762 177.984 177.300 -0.129 0.000 1.146 145 P CA 1.256 64.157 63.100 -0.331 0.000 0.820 145 P CB 0.549 32.009 31.700 -0.400 0.000 0.778 146 E N -0.815 119.316 120.200 -0.114 0.000 2.274 146 E HA -0.028 4.321 4.350 -0.000 0.000 0.194 146 E C 2.096 178.695 176.600 -0.002 0.000 0.996 146 E CA 0.545 56.917 56.400 -0.047 0.000 0.840 146 E CB -0.262 29.411 29.700 -0.045 0.000 0.772 146 E HN 0.328 nan 8.360 nan 0.000 0.491 147 L N -0.936 120.298 121.223 0.018 0.000 2.269 147 L HA 0.186 4.526 4.340 -0.000 0.000 0.200 147 L C 0.360 177.349 176.870 0.198 0.000 1.069 147 L CA 0.159 55.048 54.840 0.083 0.000 0.804 147 L CB 0.396 42.498 42.059 0.072 0.000 0.987 147 L HN 0.009 nan 8.230 nan 0.000 0.468 148 F N 0.981 120.942 119.950 0.018 0.000 2.588 148 F HA 0.396 4.923 4.527 -0.000 0.000 0.318 148 F C -2.149 173.712 175.800 0.102 0.000 1.155 148 F CA -2.409 55.635 58.000 0.072 0.000 0.967 148 F CB 1.630 40.677 39.000 0.079 0.000 1.236 148 F HN -0.255 nan 8.300 nan 0.000 0.455 149 P HA 0.068 nan 4.420 nan 0.000 0.231 149 P C 0.408 177.624 177.300 -0.140 0.000 1.158 149 P CA 0.677 63.665 63.100 -0.186 0.000 0.763 149 P CB 0.177 31.801 31.700 -0.127 0.000 0.805 150 G N 0.188 108.679 108.800 -0.515 0.000 2.434 150 G HA2 0.494 4.454 3.960 -0.000 0.000 0.330 150 G HA3 0.494 4.454 3.960 -0.000 0.000 0.330 150 G C -1.331 173.555 174.900 -0.023 0.000 1.155 150 G CA -0.729 44.034 45.100 -0.561 0.000 0.917 150 G HN 0.213 nan 8.290 nan 0.000 0.493 151 L N 1.804 122.922 121.223 -0.176 0.000 2.290 151 L HA 0.439 4.779 4.340 -0.000 0.000 0.284 151 L C -0.485 176.408 176.870 0.039 0.000 1.078 151 L CA -0.939 53.900 54.840 -0.002 0.000 0.815 151 L CB 0.607 42.534 42.059 -0.221 0.000 1.162 151 L HN 0.194 nan 8.230 nan 0.000 0.435 152 I N 5.937 126.587 120.570 0.132 0.000 2.301 152 I HA 0.125 4.294 4.170 -0.000 0.000 0.292 152 I C -0.691 175.511 176.117 0.141 0.000 1.046 152 I CA -0.131 61.241 61.300 0.120 0.000 1.282 152 I CB 0.362 38.420 38.000 0.096 0.000 1.409 152 I HN 0.541 nan 8.210 nan 0.000 0.484 153 Y N 6.753 127.066 120.300 0.023 0.000 2.402 153 Y HA 0.393 4.943 4.550 -0.000 0.000 0.332 153 Y C 0.278 176.222 175.900 0.072 0.000 0.960 153 Y CA -0.664 57.461 58.100 0.041 0.000 1.228 153 Y CB 0.793 39.237 38.460 -0.026 0.000 1.120 153 Y HN 0.415 nan 8.280 nan 0.000 0.491 154 R N 7.088 127.625 120.500 0.062 0.000 2.296 154 R HA 0.217 4.557 4.340 -0.000 0.000 0.327 154 R C -0.322 176.102 176.300 0.206 0.000 1.137 154 R CA -0.427 55.745 56.100 0.120 0.000 1.020 154 R CB 0.665 30.995 30.300 0.049 0.000 1.110 154 R HN 0.741 nan 8.270 nan 0.000 0.499 155 M N 2.821 122.604 119.600 0.306 0.000 2.238 155 M HA 0.027 4.507 4.480 -0.000 0.000 0.347 155 M C 0.731 177.172 176.300 0.236 0.000 1.173 155 M CA 0.686 56.178 55.300 0.319 0.000 1.147 155 M CB 0.764 33.518 32.600 0.256 0.000 1.547 155 M HN 0.374 nan 8.290 nan 0.000 0.455 156 K N 2.410 122.972 120.400 0.269 0.000 2.211 156 K HA 0.167 4.487 4.320 -0.000 0.000 0.201 156 K C -0.520 176.158 176.600 0.131 0.000 1.052 156 K CA 0.524 56.928 56.287 0.195 0.000 0.973 156 K CB 0.567 33.211 32.500 0.240 0.000 0.766 156 K HN 0.497 nan 8.250 nan 0.000 0.466 157 V N 3.907 123.896 119.914 0.126 0.000 2.462 157 V HA 0.205 4.325 4.120 -0.000 0.000 0.288 157 V C -2.440 173.699 176.094 0.075 0.000 1.020 157 V CA -1.664 60.688 62.300 0.086 0.000 0.857 157 V CB 1.670 33.538 31.823 0.076 0.000 1.013 157 V HN 0.093 nan 8.190 nan 0.000 0.431 158 P HA 0.310 nan 4.420 nan 0.000 0.279 158 P C -0.589 176.757 177.300 0.077 0.000 1.276 158 P CA -0.760 62.378 63.100 0.063 0.000 0.801 158 P CB 1.267 32.996 31.700 0.048 0.000 1.127 159 K N 1.059 121.498 120.400 0.065 0.000 2.095 159 K HA 0.241 4.560 4.320 -0.000 0.000 0.258 159 K C -0.278 176.362 176.600 0.067 0.000 1.120 159 K CA 0.117 56.445 56.287 0.069 0.000 1.026 159 K CB -0.437 32.091 32.500 0.048 0.000 1.256 159 K HN 0.332 nan 8.250 nan 0.000 0.360 160 I N 2.464 123.088 120.570 0.090 0.000 2.647 160 I HA 0.266 4.436 4.170 -0.000 0.000 0.295 160 I C -0.183 176.004 176.117 0.117 0.000 1.078 160 I CA -1.033 60.320 61.300 0.087 0.000 1.048 160 I CB 2.045 40.095 38.000 0.084 0.000 1.239 160 I HN 0.003 nan 8.210 nan 0.000 0.421 161 V N 6.247 126.221 119.914 0.100 0.000 2.398 161 V HA 0.481 4.601 4.120 -0.000 0.000 0.286 161 V C -0.218 175.949 176.094 0.121 0.000 1.026 161 V CA -0.555 61.815 62.300 0.117 0.000 0.868 161 V CB 1.871 33.741 31.823 0.078 0.000 0.982 161 V HN 0.402 nan 8.190 nan 0.000 0.443 162 L N 5.819 127.132 121.223 0.150 0.000 2.329 162 L HA 0.584 4.924 4.340 -0.000 0.000 0.279 162 L C -0.471 176.459 176.870 0.101 0.000 1.014 162 L CA -0.188 54.722 54.840 0.118 0.000 0.814 162 L CB 1.691 43.790 42.059 0.066 0.000 1.257 162 L HN 0.406 nan 8.230 nan 0.000 0.424 163 L N 4.685 125.964 121.223 0.094 0.000 2.294 163 L HA 0.542 4.881 4.340 -0.000 0.000 0.283 163 L C -0.648 176.126 176.870 -0.160 0.000 1.015 163 L CA -0.328 54.517 54.840 0.008 0.000 0.831 163 L CB 1.019 43.222 42.059 0.239 0.000 1.217 163 L HN 0.490 nan 8.230 nan 0.000 0.420 164 I N 3.030 123.389 120.570 -0.352 0.000 2.336 164 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 164 I C -0.492 175.266 176.117 -0.598 0.000 0.991 164 I CA -0.261 60.855 61.300 -0.305 0.000 1.227 164 I CB 1.117 38.998 38.000 -0.198 0.000 1.366 164 I HN 0.324 nan 8.210 nan 0.000 0.466 165 F N 3.957 123.892 119.950 -0.025 0.000 2.523 165 F HA 0.345 4.872 4.527 -0.000 0.000 0.329 165 F C 1.140 176.909 175.800 -0.051 0.000 1.061 165 F CA -0.723 57.251 58.000 -0.044 0.000 0.967 165 F CB 1.273 40.250 39.000 -0.039 0.000 1.218 165 F HN 0.086 nan 8.300 nan 0.000 0.480 166 V N 0.487 120.485 119.914 0.140 0.000 2.490 166 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 166 V C 2.059 178.205 176.094 0.086 0.000 1.061 166 V CA 2.266 64.613 62.300 0.078 0.000 1.064 166 V CB -0.891 30.980 31.823 0.080 0.000 0.670 166 V HN 0.893 nan 8.190 nan 0.000 0.461 167 S N 0.089 115.850 115.700 0.103 0.000 2.474 167 S HA 0.083 4.553 4.470 -0.000 0.000 0.235 167 S C 1.733 176.351 174.600 0.031 0.000 0.997 167 S CA 1.039 59.275 58.200 0.060 0.000 0.949 167 S CB 0.075 63.294 63.200 0.031 0.000 0.766 167 S HN 1.223 nan 8.310 nan 0.000 0.517 168 G N -0.111 108.705 108.800 0.027 0.000 2.176 168 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.232 168 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.232 168 G C -0.082 174.804 174.900 -0.025 0.000 0.986 168 G CA 0.017 45.067 45.100 -0.082 0.000 0.643 168 G HN 0.541 nan 8.290 nan 0.000 0.522 169 K N 0.769 121.210 120.400 0.069 0.000 2.205 169 K HA 0.681 5.001 4.320 -0.000 0.000 0.279 169 K C 0.408 177.156 176.600 0.246 0.000 1.027 169 K CA -0.251 56.087 56.287 0.086 0.000 0.932 169 K CB 0.678 33.177 32.500 -0.002 0.000 1.032 169 K HN 0.199 nan 8.250 nan 0.000 0.466 170 I N 2.969 123.645 120.570 0.177 0.000 2.608 170 I HA 0.374 4.544 4.170 -0.000 0.000 0.295 170 I C -0.707 175.523 176.117 0.189 0.000 1.049 170 I CA -1.035 60.393 61.300 0.214 0.000 1.063 170 I CB 1.752 39.858 38.000 0.176 0.000 1.248 170 I HN 0.147 nan 8.210 nan 0.000 0.424 171 V N 6.379 126.436 119.914 0.238 0.000 2.444 171 V HA 0.478 4.598 4.120 -0.000 0.000 0.294 171 V C -0.297 175.884 176.094 0.145 0.000 1.022 171 V CA -0.474 61.938 62.300 0.187 0.000 0.850 171 V CB 2.158 34.136 31.823 0.258 0.000 0.992 171 V HN 0.448 nan 8.190 nan 0.000 0.426 172 I N 4.342 124.976 120.570 0.106 0.000 2.362 172 I HA 0.641 4.811 4.170 -0.000 0.000 0.289 172 I C 0.218 176.378 176.117 0.071 0.000 0.994 172 I CA 0.304 61.663 61.300 0.097 0.000 1.158 172 I CB 1.937 39.999 38.000 0.104 0.000 1.315 172 I HN 0.644 nan 8.210 nan 0.000 0.451 173 T N 3.132 117.727 114.554 0.068 0.000 2.865 173 T HA 0.656 5.006 4.350 -0.000 0.000 0.294 173 T C 0.528 175.251 174.700 0.038 0.000 1.119 173 T CA 0.113 62.242 62.100 0.047 0.000 1.007 173 T CB 1.497 70.393 68.868 0.046 0.000 1.225 173 T HN 0.985 nan 8.240 nan 0.000 0.515 174 G N 0.697 109.510 108.800 0.023 0.000 2.176 174 G HA2 0.056 4.015 3.960 -0.000 0.000 0.232 174 G HA3 0.056 4.015 3.960 -0.000 0.000 0.232 174 G C 0.351 175.257 174.900 0.009 0.000 0.986 174 G CA 0.193 45.303 45.100 0.017 0.000 0.643 174 G HN 1.256 nan 8.290 nan 0.000 0.522 175 A N -0.232 122.590 122.820 0.003 0.000 2.371 175 A HA 0.759 5.079 4.320 -0.000 0.000 0.257 175 A C 0.980 178.554 177.584 -0.017 0.000 1.089 175 A CA 0.851 52.882 52.037 -0.011 0.000 0.794 175 A CB 0.520 19.500 19.000 -0.033 0.000 1.029 175 A HN 0.337 nan 8.150 nan 0.000 0.488 176 K N 0.166 120.555 120.400 -0.019 0.000 2.402 176 K HA 0.276 4.596 4.320 -0.000 0.000 0.204 176 K C -0.650 175.941 176.600 -0.016 0.000 1.056 176 K CA 0.221 56.497 56.287 -0.018 0.000 1.069 176 K CB 0.427 32.916 32.500 -0.019 0.000 0.888 176 K HN 0.648 nan 8.250 nan 0.000 0.546 177 M N 0.478 120.061 119.600 -0.029 0.000 2.386 177 M HA 0.235 4.715 4.480 -0.000 0.000 0.293 177 M C 0.575 176.817 176.300 -0.097 0.000 1.120 177 M CA -0.395 54.883 55.300 -0.036 0.000 0.909 177 M CB 1.841 34.429 32.600 -0.019 0.000 1.661 177 M HN -0.002 nan 8.290 nan 0.000 0.452 178 R N 0.077 120.490 120.500 -0.146 0.000 2.193 178 R HA -0.091 4.248 4.340 -0.000 0.000 0.229 178 R C 0.216 176.176 176.300 -0.567 0.000 1.110 178 R CA 1.585 57.465 56.100 -0.366 0.000 0.988 178 R CB -0.059 30.020 30.300 -0.368 0.000 0.871 178 R HN 0.461 nan 8.270 nan 0.000 0.458 179 D N 1.241 121.504 120.400 -0.227 0.000 2.264 179 D HA -0.107 4.532 4.640 -0.000 0.000 0.208 179 D C 1.362 177.641 176.300 -0.034 0.000 0.966 179 D CA 1.023 54.988 54.000 -0.057 0.000 0.864 179 D CB 0.001 40.830 40.800 0.049 0.000 0.933 179 D HN 0.524 nan 8.370 nan 0.000 0.499 180 E N -0.188 119.972 120.200 -0.067 0.000 2.152 180 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 180 E C 1.849 178.447 176.600 -0.003 0.000 0.983 180 E CA 0.929 57.321 56.400 -0.013 0.000 0.818 180 E CB 0.119 29.811 29.700 -0.012 0.000 0.758 180 E HN 0.162 nan 8.360 nan 0.000 0.467 181 T N 0.484 114.981 114.554 -0.095 0.000 2.737 181 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 181 T C 1.456 176.236 174.700 0.133 0.000 1.038 181 T CA 1.152 63.221 62.100 -0.052 0.000 1.144 181 T CB -0.324 68.417 68.868 -0.212 0.000 0.866 181 T HN 0.168 nan 8.240 nan 0.000 0.434 182 Y N 1.575 121.962 120.300 0.145 0.000 2.163 182 Y HA 0.055 4.605 4.550 -0.000 0.000 0.288 182 Y C 2.489 178.490 175.900 0.168 0.000 1.136 182 Y CA 0.351 58.577 58.100 0.210 0.000 1.147 182 Y CB -0.892 37.689 38.460 0.202 0.000 0.987 182 Y HN 0.059 nan 8.280 nan 0.000 0.509 183 K N 0.783 121.328 120.400 0.243 0.000 2.026 183 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 183 K C 2.272 178.941 176.600 0.116 0.000 1.048 183 K CA 1.532 57.900 56.287 0.135 0.000 0.929 183 K CB -0.749 31.802 32.500 0.084 0.000 0.713 183 K HN 0.172 nan 8.250 nan 0.000 0.439 184 A N -0.083 122.812 122.820 0.126 0.000 1.908 184 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 184 A C 2.218 179.869 177.584 0.112 0.000 1.181 184 A CA 1.736 53.833 52.037 0.101 0.000 0.627 184 A CB -0.943 18.122 19.000 0.108 0.000 0.818 184 A HN 0.495 nan 8.150 nan 0.000 0.445 185 F N 0.772 120.767 119.950 0.074 0.000 2.186 185 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 185 F C 2.138 177.994 175.800 0.095 0.000 1.090 185 F CA 1.843 59.891 58.000 0.080 0.000 1.307 185 F CB -0.063 39.006 39.000 0.115 0.000 1.019 185 F HN 0.196 nan 8.300 nan 0.000 0.489 186 E N 0.560 120.721 120.200 -0.065 0.000 2.106 186 E HA -0.166 4.183 4.350 -0.000 0.000 0.192 186 E C 1.897 178.427 176.600 -0.117 0.000 0.984 186 E CA 1.017 57.333 56.400 -0.140 0.000 0.806 186 E CB -0.627 29.069 29.700 -0.005 0.000 0.750 186 E HN 0.449 nan 8.360 nan 0.000 0.458 187 N N 0.781 119.436 118.700 -0.074 0.000 2.142 187 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 187 N C 1.869 177.296 175.510 -0.137 0.000 1.023 187 N CA 0.573 53.579 53.050 -0.073 0.000 0.852 187 N CB -0.262 38.198 38.487 -0.044 0.000 0.998 187 N HN 0.124 nan 8.380 nan 0.000 0.424 188 I N 0.037 120.486 120.570 -0.201 0.000 2.761 188 I HA -0.124 4.046 4.170 -0.000 0.000 0.261 188 I C 1.839 177.812 176.117 -0.241 0.000 1.198 188 I CA 0.391 61.519 61.300 -0.287 0.000 1.482 188 I CB -0.279 37.528 38.000 -0.322 0.000 1.100 188 I HN 0.032 nan 8.210 nan 0.000 0.445 189 Y N 3.171 123.216 120.300 -0.426 0.000 2.053 189 Y HA -0.193 4.356 4.550 -0.000 0.000 0.277 189 Y C -0.618 175.201 175.900 -0.134 0.000 1.159 189 Y CA 2.217 60.091 58.100 -0.377 0.000 1.125 189 Y CB -1.876 36.259 38.460 -0.542 0.000 0.969 189 Y HN 0.215 nan 8.280 nan 0.000 0.492 190 P HA -0.133 nan 4.420 nan 0.000 0.222 190 P C 1.716 178.923 177.300 -0.154 0.000 1.147 190 P CA 1.736 64.729 63.100 -0.179 0.000 0.790 190 P CB -0.058 31.602 31.700 -0.066 0.000 0.780 191 V N 0.376 120.215 119.914 -0.125 0.000 2.379 191 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 191 V C 2.796 178.910 176.094 0.035 0.000 1.044 191 V CA 1.402 63.679 62.300 -0.038 0.000 1.036 191 V CB -1.206 30.515 31.823 -0.170 0.000 0.664 191 V HN 0.002 nan 8.190 nan 0.000 0.453 192 L N -0.106 121.083 121.223 -0.057 0.000 2.083 192 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 192 L C 2.626 179.612 176.870 0.193 0.000 1.083 192 L CA 1.529 56.411 54.840 0.070 0.000 0.752 192 L CB -0.744 41.314 42.059 -0.002 0.000 0.899 192 L HN 0.283 nan 8.230 nan 0.000 0.433 193 S N -0.418 115.261 115.700 -0.035 0.000 2.368 193 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 193 S C 1.914 176.361 174.600 -0.254 0.000 1.030 193 S CA 1.433 59.475 58.200 -0.264 0.000 0.999 193 S CB -0.205 62.761 63.200 -0.389 0.000 0.844 193 S HN 0.449 nan 8.310 nan 0.000 0.459 194 E N -0.054 120.014 120.200 -0.220 0.000 2.160 194 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 194 E C -0.059 176.201 176.600 -0.568 0.000 0.991 194 E CA 0.920 57.080 56.400 -0.400 0.000 0.810 194 E CB -0.003 29.418 29.700 -0.465 0.000 0.742 194 E HN 0.532 nan 8.360 nan 0.000 0.466 195 F N 0.598 120.525 119.950 -0.038 0.000 2.923 195 F HA 0.291 4.818 4.527 -0.000 0.000 0.314 195 F C 0.444 176.253 175.800 0.015 0.000 1.196 195 F CA -0.608 57.389 58.000 -0.006 0.000 1.320 195 F CB 0.365 39.368 39.000 0.005 0.000 0.953 195 F HN -0.182 nan 8.300 nan 0.000 0.505 196 R N 2.011 122.539 120.500 0.047 0.000 2.543 196 R HA 0.144 4.484 4.340 -0.000 0.000 0.277 196 R C 0.136 176.466 176.300 0.050 0.000 1.074 196 R CA -0.341 55.781 56.100 0.036 0.000 1.076 196 R CB 0.606 30.701 30.300 -0.342 0.000 0.993 196 R HN 0.149 nan 8.270 nan 0.000 0.459 197 K N 5.119 125.583 120.400 0.106 0.000 2.258 197 K HA 0.210 4.530 4.320 -0.000 0.000 0.284 197 K C -0.493 176.133 176.600 0.043 0.000 1.051 197 K CA -0.391 55.942 56.287 0.077 0.000 0.923 197 K CB 0.617 33.173 32.500 0.093 0.000 1.046 197 K HN 0.520 nan 8.250 nan 0.000 0.474 198 I N 0.000 120.582 120.570 0.021 0.000 2.984 198 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 198 I CA 0.000 61.303 61.300 0.005 0.000 1.566 198 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 198 I HN 0.000 nan 8.210 nan 0.000 0.494