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 2rbw_1_X DATA FIRST_RESID 3 DATA SEQUENCE TLVHVASVEK GRSYEDFQKV YNAIALKLRE DDEYDNYIGY GPVLVRLAWH DATA SEQUENCE ISGTWDKHDN TGGSYGGTYR FKKEFNDPSN AGLQNGFKFL EPIHKEFPWI DATA SEQUENCE SSGDLFSLGG VTAVQEMQGP KIPWRCGRVD TPEDTTPDNG RLPDADKDAG DATA SEQUENCE YVRTFFQRLN MNDREVVALM GAHALGKTHL KNSGYEGPGG AANNVFTNEF DATA SEQUENCE YLNLLNEDWK LEKNDANNEQ WDSKSGYMML PTDYSLIQDP KYLSIVKEYA DATA SEQUENCE NDQDKFFKDF SKAFEKLLED GITFPKDAPS PFIFKTLEEQ GL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.647 174.700 -0.088 0.000 1.109 3 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 3 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 4 L N 3.547 124.697 121.223 -0.121 0.000 2.490 4 L HA 0.438 5.189 4.340 0.685 0.000 0.274 4 L C -0.132 176.553 176.870 -0.310 0.000 1.201 4 L CA 0.008 54.719 54.840 -0.217 0.000 0.869 4 L CB 0.477 42.369 42.059 -0.278 0.000 1.123 4 L HN 0.258 nan 8.230 nan 0.000 0.484 5 V N 4.273 123.996 119.914 -0.319 0.000 2.417 5 V HA 0.345 4.877 4.120 0.685 0.000 0.291 5 V C -0.413 175.426 176.094 -0.425 0.000 1.024 5 V CA -0.775 61.340 62.300 -0.308 0.000 0.861 5 V CB 1.328 33.053 31.823 -0.163 0.000 0.985 5 V HN 0.558 nan 8.190 nan 0.000 0.436 6 H N 3.435 122.282 119.070 -0.372 0.000 2.685 6 H HA 0.453 5.418 4.556 0.681 0.000 0.307 6 H C -0.598 174.348 175.328 -0.637 0.000 1.017 6 H CA -0.469 55.114 56.048 -0.775 0.000 1.237 6 H CB 1.771 30.654 29.762 -1.465 0.000 1.409 6 H HN 0.383 nan 8.280 nan 0.000 0.488 7 V N 2.527 122.317 119.914 -0.207 0.000 2.432 7 V HA 0.343 4.874 4.120 0.685 0.000 0.275 7 V C 0.899 177.015 176.094 0.037 0.000 1.043 7 V CA -0.957 61.279 62.300 -0.107 0.000 0.925 7 V CB 1.088 32.891 31.823 -0.034 0.000 0.985 7 V HN 0.873 nan 8.190 nan 0.000 0.466 8 A N 4.073 126.835 122.820 -0.096 0.000 2.520 8 A HA 0.446 5.177 4.320 0.685 0.000 0.245 8 A C 0.499 178.115 177.584 0.054 0.000 1.072 8 A CA 0.289 52.309 52.037 -0.028 0.000 0.761 8 A CB 0.273 19.116 19.000 -0.262 0.000 1.004 8 A HN 0.859 nan 8.150 nan 0.000 0.499 9 S N 2.563 118.313 115.700 0.085 0.000 2.756 9 S HA 0.439 5.320 4.470 0.685 0.000 0.303 9 S C -0.477 174.190 174.600 0.111 0.000 1.135 9 S CA -0.604 57.651 58.200 0.092 0.000 1.066 9 S CB 0.489 63.747 63.200 0.096 0.000 1.008 9 S HN 0.735 nan 8.310 nan 0.000 0.482 10 V N 5.013 125.007 119.914 0.132 0.000 2.599 10 V HA 0.072 4.603 4.120 0.685 0.000 0.300 10 V C 0.550 176.774 176.094 0.217 0.000 1.034 10 V CA -0.033 62.387 62.300 0.200 0.000 1.115 10 V CB -0.041 31.904 31.823 0.203 0.000 0.934 10 V HN 0.825 nan 8.190 nan 0.000 0.485 11 E N 3.323 123.714 120.200 0.318 0.000 2.529 11 E HA -0.004 4.758 4.350 0.685 0.000 0.259 11 E C 0.278 176.969 176.600 0.151 0.000 0.966 11 E CA 0.184 56.754 56.400 0.283 0.000 0.937 11 E CB 0.152 30.137 29.700 0.475 0.000 0.923 11 E HN 0.548 nan 8.360 nan 0.000 0.468 12 K N 1.998 122.454 120.400 0.094 0.000 2.437 12 K HA 0.024 4.755 4.320 0.685 0.000 0.277 12 K C 0.934 177.518 176.600 -0.025 0.000 1.073 12 K CA 1.028 57.339 56.287 0.041 0.000 1.105 12 K CB -0.264 32.256 32.500 0.034 0.000 0.881 12 K HN 0.694 nan 8.250 nan 0.000 0.475 13 G N 3.423 112.219 108.800 -0.006 0.000 2.184 13 G HA2 -0.265 4.106 3.960 0.685 0.000 0.264 13 G HA3 -0.265 4.106 3.960 0.685 0.000 0.264 13 G C -0.082 174.770 174.900 -0.081 0.000 0.975 13 G CA 0.049 45.124 45.100 -0.041 0.000 0.642 13 G HN 0.572 nan 8.290 nan 0.000 0.536 14 R N 0.656 121.108 120.500 -0.081 0.000 2.500 14 R HA 0.704 5.455 4.340 0.685 0.000 0.275 14 R C 0.617 176.983 176.300 0.110 0.000 1.051 14 R CA 0.551 56.551 56.100 -0.166 0.000 1.088 14 R CB 1.373 31.449 30.300 -0.372 0.000 1.063 14 R HN 0.772 nan 8.270 nan 0.000 0.511 15 S N -0.048 115.696 115.700 0.073 0.000 2.794 15 S HA 0.153 5.035 4.470 0.685 0.000 0.299 15 S C 0.737 175.432 174.600 0.159 0.000 1.179 15 S CA -0.800 57.539 58.200 0.232 0.000 0.838 15 S CB 0.467 63.753 63.200 0.142 0.000 1.206 15 S HN 0.648 nan 8.310 nan 0.000 0.523 16 Y N 0.975 121.167 120.300 -0.178 0.000 2.102 16 Y HA -0.211 4.750 4.550 0.685 0.000 0.280 16 Y C 2.427 178.261 175.900 -0.111 0.000 1.178 16 Y CA 2.647 60.439 58.100 -0.514 0.000 1.146 16 Y CB -0.302 37.949 38.460 -0.349 0.000 0.968 16 Y HN 0.907 nan 8.280 nan 0.000 0.504 17 E N -0.318 119.865 120.200 -0.028 0.000 2.110 17 E HA -0.224 4.537 4.350 0.685 0.000 0.193 17 E C 1.724 178.226 176.600 -0.164 0.000 0.988 17 E CA 1.358 57.697 56.400 -0.102 0.000 0.804 17 E CB -0.175 29.526 29.700 0.001 0.000 0.745 17 E HN 0.637 nan 8.360 nan 0.000 0.458 18 D N -0.275 120.003 120.400 -0.202 0.000 2.117 18 D HA -0.167 4.884 4.640 0.685 0.000 0.197 18 D C 1.744 177.878 176.300 -0.278 0.000 0.987 18 D CA 1.098 54.919 54.000 -0.298 0.000 0.829 18 D CB -0.244 40.150 40.800 -0.676 0.000 0.961 18 D HN 0.263 nan 8.370 nan 0.000 0.460 19 F N 0.899 120.811 119.950 -0.063 0.000 2.259 19 F HA -0.071 4.868 4.527 0.686 0.000 0.298 19 F C 2.651 178.090 175.800 -0.602 0.000 1.088 19 F CA 0.443 58.338 58.000 -0.176 0.000 1.358 19 F CB -0.457 38.626 39.000 0.137 0.000 1.040 19 F HN -0.147 nan 8.300 nan 0.000 0.505 20 Q N 1.191 120.762 119.800 -0.381 0.000 2.124 20 Q HA -0.183 4.568 4.340 0.685 0.000 0.202 20 Q C 1.881 177.692 176.000 -0.315 0.000 0.977 20 Q CA 1.769 57.291 55.803 -0.467 0.000 0.850 20 Q CB -0.202 28.279 28.738 -0.427 0.000 0.901 20 Q HN 0.296 nan 8.270 nan 0.000 0.429 21 K N -0.907 119.337 120.400 -0.259 0.000 2.057 21 K HA -0.099 4.633 4.320 0.685 0.000 0.207 21 K C 1.981 178.322 176.600 -0.433 0.000 1.049 21 K CA 1.462 57.628 56.287 -0.201 0.000 0.931 21 K CB -0.090 32.386 32.500 -0.041 0.000 0.714 21 K HN 0.076 nan 8.250 nan 0.000 0.440 22 V N 0.658 120.120 119.914 -0.752 0.000 2.307 22 V HA -0.271 4.260 4.120 0.685 0.000 0.245 22 V C 2.057 177.826 176.094 -0.542 0.000 1.045 22 V CA 1.687 63.403 62.300 -0.972 0.000 1.024 22 V CB -0.649 30.616 31.823 -0.930 0.000 0.651 22 V HN 0.260 nan 8.190 nan 0.000 0.449 23 Y N 1.825 121.730 120.300 -0.658 0.000 2.081 23 Y HA -0.324 4.637 4.550 0.685 0.000 0.280 23 Y C 2.372 178.078 175.900 -0.324 0.000 1.163 23 Y CA 2.283 60.044 58.100 -0.566 0.000 1.135 23 Y CB -0.713 37.261 38.460 -0.810 0.000 0.970 23 Y HN 0.349 nan 8.280 nan 0.000 0.498 24 N N -0.288 118.424 118.700 0.020 0.000 2.120 24 N HA -0.196 4.956 4.740 0.685 0.000 0.188 24 N C 1.977 177.464 175.510 -0.039 0.000 1.024 24 N CA 0.796 53.876 53.050 0.050 0.000 0.852 24 N CB -0.332 38.179 38.487 0.041 0.000 1.003 24 N HN 0.487 nan 8.380 nan 0.000 0.424 25 A N 1.385 124.163 122.820 -0.070 0.000 1.902 25 A HA -0.101 4.630 4.320 0.685 0.000 0.217 25 A C 2.123 179.655 177.584 -0.088 0.000 1.181 25 A CA 0.989 53.012 52.037 -0.024 0.000 0.623 25 A CB -0.589 18.487 19.000 0.127 0.000 0.818 25 A HN 0.174 nan 8.150 nan 0.000 0.443 26 I N -0.205 120.273 120.570 -0.154 0.000 2.179 26 I HA -0.292 4.289 4.170 0.685 0.000 0.242 26 I C 2.965 179.050 176.117 -0.054 0.000 1.088 26 I CA 1.160 62.404 61.300 -0.094 0.000 1.357 26 I CB -0.330 37.553 38.000 -0.195 0.000 1.051 26 I HN 0.353 nan 8.210 nan 0.000 0.409 27 A N 0.692 123.398 122.820 -0.191 0.000 1.933 27 A HA -0.133 4.598 4.320 0.685 0.000 0.218 27 A C 2.289 179.866 177.584 -0.012 0.000 1.175 27 A CA 1.346 53.301 52.037 -0.137 0.000 0.628 27 A CB -0.787 18.111 19.000 -0.170 0.000 0.814 27 A HN 0.381 nan 8.150 nan 0.000 0.444 28 L N -0.867 120.351 121.223 -0.008 0.000 2.093 28 L HA -0.144 4.607 4.340 0.685 0.000 0.208 28 L C 2.598 179.481 176.870 0.022 0.000 1.085 28 L CA 1.742 56.591 54.840 0.014 0.000 0.755 28 L CB -0.291 41.771 42.059 0.004 0.000 0.904 28 L HN 0.419 nan 8.230 nan 0.000 0.435 29 K N 0.416 120.819 120.400 0.004 0.000 2.155 29 K HA -0.119 4.613 4.320 0.685 0.000 0.203 29 K C 2.154 178.886 176.600 0.219 0.000 1.052 29 K CA 0.842 57.118 56.287 -0.018 0.000 0.948 29 K CB 0.049 32.345 32.500 -0.339 0.000 0.728 29 K HN 0.215 nan 8.250 nan 0.000 0.448 30 L N 0.627 122.037 121.223 0.312 0.000 2.042 30 L HA -0.204 4.547 4.340 0.685 0.000 0.210 30 L C 2.808 179.784 176.870 0.176 0.000 1.076 30 L CA 1.410 56.398 54.840 0.246 0.000 0.749 30 L CB -0.399 41.710 42.059 0.084 0.000 0.893 30 L HN 0.251 nan 8.230 nan 0.000 0.432 31 R N 0.127 120.699 120.500 0.120 0.000 2.081 31 R HA -0.236 4.516 4.340 0.685 0.000 0.235 31 R C 2.231 178.598 176.300 0.112 0.000 1.131 31 R CA 1.890 58.051 56.100 0.102 0.000 0.960 31 R CB -0.032 30.313 30.300 0.074 0.000 0.856 31 R HN 0.238 nan 8.270 nan 0.000 0.436 32 E N 0.808 121.068 120.200 0.101 0.000 2.072 32 E HA -0.116 4.645 4.350 0.685 0.000 0.190 32 E C -0.073 176.598 176.600 0.118 0.000 0.982 32 E CA 1.335 57.786 56.400 0.085 0.000 0.803 32 E CB 0.047 29.770 29.700 0.040 0.000 0.755 32 E HN 0.217 nan 8.360 nan 0.000 0.453 33 D N 1.479 121.985 120.400 0.177 0.000 3.057 33 D HA -0.001 5.050 4.640 0.685 0.000 0.246 33 D C 0.005 176.464 176.300 0.264 0.000 1.238 33 D CA 0.195 54.342 54.000 0.246 0.000 0.949 33 D CB 0.153 41.166 40.800 0.355 0.000 1.086 33 D HN 0.373 nan 8.370 nan 0.000 0.487 34 D N -0.590 119.910 120.400 0.166 0.000 2.317 34 D HA -0.160 4.891 4.640 0.685 0.000 0.211 34 D C 1.331 177.621 176.300 -0.017 0.000 0.966 34 D CA 0.424 54.510 54.000 0.143 0.000 0.876 34 D CB 0.123 41.037 40.800 0.190 0.000 0.927 34 D HN 0.322 nan 8.370 nan 0.000 0.519 35 E N -0.906 119.179 120.200 -0.191 0.000 2.285 35 E HA -0.104 4.657 4.350 0.685 0.000 0.194 35 E C -0.000 176.299 176.600 -0.501 0.000 0.997 35 E CA -0.305 55.644 56.400 -0.752 0.000 0.845 35 E CB -0.141 29.271 29.700 -0.479 0.000 0.782 35 E HN 0.257 nan 8.360 nan 0.000 0.491 36 Y N 2.051 122.155 120.300 -0.327 0.000 2.810 36 Y HA -0.136 4.824 4.550 0.683 0.000 0.332 36 Y C 0.095 175.805 175.900 -0.318 0.000 1.243 36 Y CA 0.747 58.621 58.100 -0.376 0.000 1.537 36 Y CB 0.201 38.190 38.460 -0.786 0.000 1.265 36 Y HN 0.056 nan 8.280 nan 0.000 0.572 37 D N 5.158 124.977 120.400 -0.967 0.000 2.746 37 D HA -0.291 4.760 4.640 0.685 0.000 0.241 37 D C -0.445 175.673 176.300 -0.302 0.000 1.140 37 D CA 1.333 54.899 54.000 -0.723 0.000 0.707 37 D CB -1.343 38.901 40.800 -0.926 0.000 1.034 37 D HN 0.841 nan 8.370 nan 0.000 0.423 38 N N 0.634 119.208 118.700 -0.210 0.000 2.714 38 N HA -0.298 4.853 4.740 0.685 0.000 0.252 38 N C 0.020 175.615 175.510 0.141 0.000 1.014 38 N CA 1.396 54.441 53.050 -0.010 0.000 0.735 38 N CB -1.393 37.107 38.487 0.022 0.000 0.924 38 N HN 0.677 nan 8.380 nan 0.000 0.540 39 Y N -3.502 116.769 120.300 -0.049 0.000 4.729 39 Y HA -0.299 4.662 4.550 0.686 0.000 0.239 39 Y C 1.658 177.557 175.900 -0.001 0.000 1.043 39 Y CA 0.855 58.952 58.100 -0.006 0.000 2.045 39 Y CB -2.130 36.333 38.460 0.006 0.000 1.599 39 Y HN 0.408 nan 8.280 nan 0.000 0.655 40 I N -0.197 120.401 120.570 0.045 0.000 2.315 40 I HA -0.011 4.570 4.170 0.685 0.000 0.248 40 I C 1.816 177.974 176.117 0.069 0.000 1.117 40 I CA 1.339 62.664 61.300 0.043 0.000 1.404 40 I CB -0.511 37.487 38.000 -0.002 0.000 1.071 40 I HN 0.557 nan 8.210 nan 0.000 0.419 41 G N -0.297 108.541 108.800 0.064 0.000 2.796 41 G HA2 -0.306 4.065 3.960 0.685 0.000 0.571 41 G HA3 -0.306 4.065 3.960 0.685 0.000 0.571 41 G C -0.179 174.800 174.900 0.132 0.000 1.370 41 G CA -0.190 44.982 45.100 0.120 0.000 0.856 41 G HN 0.188 nan 8.290 nan 0.000 0.538 42 Y N 1.599 121.900 120.300 0.002 0.000 2.490 42 Y HA 0.240 5.200 4.550 0.683 0.000 0.281 42 Y C 2.726 178.468 175.900 -0.264 0.000 1.174 42 Y CA 1.369 59.303 58.100 -0.277 0.000 1.295 42 Y CB 0.148 38.126 38.460 -0.804 0.000 1.062 42 Y HN 0.774 nan 8.280 nan 0.000 0.522 43 G N 1.427 110.216 108.800 -0.019 0.000 2.480 43 G HA2 -0.231 4.140 3.960 0.685 0.000 0.216 43 G HA3 -0.231 4.140 3.960 0.685 0.000 0.216 43 G C -0.596 174.305 174.900 0.002 0.000 1.200 43 G CA 0.830 45.908 45.100 -0.036 0.000 0.782 43 G HN 0.262 nan 8.290 nan 0.000 0.554 44 P HA -0.068 nan 4.420 nan 0.000 0.215 44 P C 2.133 179.480 177.300 0.078 0.000 1.153 44 P CA 0.762 63.903 63.100 0.068 0.000 0.853 44 P CB -0.145 31.601 31.700 0.077 0.000 0.788 45 V N -0.683 119.281 119.914 0.083 0.000 2.515 45 V HA -0.184 4.347 4.120 0.685 0.000 0.250 45 V C 2.065 178.166 176.094 0.012 0.000 1.058 45 V CA 1.541 63.881 62.300 0.067 0.000 1.064 45 V CB -1.024 30.863 31.823 0.106 0.000 0.675 45 V HN 0.016 nan 8.190 nan 0.000 0.461 46 L N -1.005 120.200 121.223 -0.030 0.000 2.156 46 L HA -0.089 4.662 4.340 0.685 0.000 0.208 46 L C 2.413 179.323 176.870 0.067 0.000 1.095 46 L CA 1.028 55.842 54.840 -0.044 0.000 0.770 46 L CB -0.467 41.505 42.059 -0.146 0.000 0.914 46 L HN 0.231 nan 8.230 nan 0.000 0.439 47 V N -0.185 119.793 119.914 0.106 0.000 2.307 47 V HA -0.267 4.264 4.120 0.685 0.000 0.245 47 V C 2.637 178.916 176.094 0.308 0.000 1.045 47 V CA 1.725 64.160 62.300 0.225 0.000 1.024 47 V CB -0.645 31.265 31.823 0.145 0.000 0.651 47 V HN 0.453 nan 8.190 nan 0.000 0.449 48 R N -0.220 120.407 120.500 0.211 0.000 2.081 48 R HA -0.190 4.561 4.340 0.685 0.000 0.235 48 R C 2.302 178.640 176.300 0.063 0.000 1.131 48 R CA 1.806 58.030 56.100 0.206 0.000 0.960 48 R CB -0.364 29.966 30.300 0.050 0.000 0.856 48 R HN 0.439 nan 8.270 nan 0.000 0.436 49 L N 0.759 121.972 121.223 -0.016 0.000 2.017 49 L HA -0.085 4.666 4.340 0.685 0.000 0.208 49 L C 2.297 179.156 176.870 -0.019 0.000 1.073 49 L CA 2.235 56.986 54.840 -0.147 0.000 0.745 49 L CB -0.750 41.181 42.059 -0.214 0.000 0.894 49 L HN 0.238 nan 8.230 nan 0.000 0.432 50 A N -0.462 122.448 122.820 0.150 0.000 1.933 50 A HA -0.274 4.457 4.320 0.685 0.000 0.218 50 A C 2.276 180.036 177.584 0.294 0.000 1.175 50 A CA 1.751 53.922 52.037 0.224 0.000 0.628 50 A CB -1.415 17.764 19.000 0.298 0.000 0.814 50 A HN 0.833 nan 8.150 nan 0.000 0.444 51 W N -0.003 121.440 121.300 0.239 0.000 2.379 51 W HA -0.192 4.885 4.660 0.694 0.000 0.307 51 W C 1.838 178.548 176.519 0.319 0.000 1.200 51 W CA 1.676 59.198 57.345 0.295 0.000 1.297 51 W CB -0.671 29.026 29.460 0.395 0.000 1.140 51 W HN 0.573 nan 8.180 nan 0.000 0.507 52 H N 1.047 119.923 119.070 -0.323 0.000 2.423 52 H HA -0.155 4.850 4.556 0.749 0.000 0.297 52 H C 2.257 177.453 175.328 -0.219 0.000 1.075 52 H CA 1.835 57.582 56.048 -0.502 0.000 1.342 52 H CB 0.039 29.573 29.762 -0.381 0.000 1.395 52 H HN 0.292 nan 8.280 nan 0.000 0.530 53 I N -1.187 119.387 120.570 0.008 0.000 2.614 53 I HA -0.088 4.494 4.170 0.685 0.000 0.258 53 I C 1.923 178.116 176.117 0.126 0.000 1.189 53 I CA 1.141 62.488 61.300 0.079 0.000 1.462 53 I CB -0.034 38.033 38.000 0.111 0.000 1.092 53 I HN -0.087 nan 8.210 nan 0.000 0.442 54 S N 1.048 116.821 115.700 0.121 0.000 2.456 54 S HA 0.206 5.087 4.470 0.685 0.000 0.224 54 S C 1.944 176.654 174.600 0.183 0.000 1.035 54 S CA 0.664 58.955 58.200 0.152 0.000 0.940 54 S CB -0.334 62.965 63.200 0.164 0.000 0.799 54 S HN 0.676 nan 8.310 nan 0.000 0.508 55 G N 1.834 110.672 108.800 0.062 0.000 2.848 55 G HA2 -0.064 4.307 3.960 0.685 0.000 0.208 55 G HA3 -0.064 4.307 3.960 0.685 0.000 0.208 55 G C 1.331 176.241 174.900 0.016 0.000 1.152 55 G CA 1.121 46.229 45.100 0.013 0.000 0.789 55 G HN 0.596 nan 8.290 nan 0.000 0.531 56 T N -3.429 111.149 114.554 0.041 0.000 3.118 56 T HA -0.051 4.710 4.350 0.685 0.000 0.260 56 T C 0.952 175.748 174.700 0.160 0.000 1.139 56 T CA -0.514 61.632 62.100 0.076 0.000 1.085 56 T CB -0.130 68.792 68.868 0.090 0.000 0.934 56 T HN 0.205 nan 8.240 nan 0.000 0.518 57 W N 3.004 124.318 121.300 0.023 0.000 2.231 57 W HA 0.372 5.432 4.660 0.666 0.000 0.341 57 W C -0.505 176.006 176.519 -0.013 0.000 1.298 57 W CA -0.378 56.983 57.345 0.028 0.000 1.266 57 W CB 0.298 29.786 29.460 0.046 0.000 1.172 57 W HN 0.031 nan 8.180 nan 0.000 0.568 58 D N 4.964 124.981 120.400 -0.639 0.000 2.505 58 D HA 0.079 5.130 4.640 0.685 0.000 0.250 58 D C 0.966 176.503 176.300 -1.272 0.000 1.164 58 D CA -0.429 53.138 54.000 -0.722 0.000 0.870 58 D CB 1.320 41.940 40.800 -0.300 0.000 1.160 58 D HN 0.583 nan 8.370 nan 0.000 0.549 59 K N 2.653 122.122 120.400 -1.552 0.000 2.280 59 K HA -0.179 4.553 4.320 0.685 0.000 0.202 59 K C 0.675 176.846 176.600 -0.715 0.000 1.047 59 K CA 1.206 56.638 56.287 -1.425 0.000 0.942 59 K CB -0.178 31.723 32.500 -0.998 0.000 0.739 59 K HN 0.421 nan 8.250 nan 0.000 0.457 60 H N 1.402 120.221 119.070 -0.418 0.000 2.389 60 H HA -0.063 4.896 4.556 0.671 0.000 0.299 60 H C 0.881 176.096 175.328 -0.188 0.000 1.081 60 H CA 1.675 57.580 56.048 -0.237 0.000 1.345 60 H CB 0.097 29.742 29.762 -0.194 0.000 1.393 60 H HN 0.663 nan 8.280 nan 0.000 0.520 61 D N -2.081 118.257 120.400 -0.104 0.000 2.520 61 D HA 0.015 5.066 4.640 0.685 0.000 0.223 61 D C 0.053 176.302 176.300 -0.086 0.000 1.186 61 D CA -0.213 53.741 54.000 -0.077 0.000 0.821 61 D CB -0.456 40.314 40.800 -0.050 0.000 1.072 61 D HN 0.096 nan 8.370 nan 0.000 0.518 62 N N 0.739 119.357 118.700 -0.136 0.000 2.725 62 N HA -0.189 4.962 4.740 0.685 0.000 0.249 62 N C -0.668 174.903 175.510 0.102 0.000 1.103 62 N CA 1.278 54.352 53.050 0.040 0.000 0.707 62 N CB -1.729 36.814 38.487 0.094 0.000 1.043 62 N HN 0.589 nan 8.380 nan 0.000 0.553 63 T N -3.210 111.354 114.554 0.016 0.000 2.849 63 T HA 0.652 5.413 4.350 0.685 0.000 0.284 63 T C 1.357 176.170 174.700 0.188 0.000 1.004 63 T CA 0.187 62.348 62.100 0.102 0.000 1.021 63 T CB 1.460 70.350 68.868 0.038 0.000 1.013 63 T HN 1.099 nan 8.240 nan 0.000 0.527 64 G N 0.241 109.176 108.800 0.224 0.000 2.601 64 G HA2 0.318 4.689 3.960 0.685 0.000 0.261 64 G HA3 0.318 4.689 3.960 0.685 0.000 0.261 64 G C 0.410 175.535 174.900 0.376 0.000 1.289 64 G CA 0.100 45.355 45.100 0.259 0.000 0.920 64 G HN 2.781 nan 8.290 nan 0.000 0.571 65 G N -3.031 105.979 108.800 0.350 0.000 2.707 65 G HA2 0.315 4.686 3.960 0.685 0.000 0.686 65 G HA3 0.315 4.686 3.960 0.685 0.000 0.686 65 G C 1.129 176.151 174.900 0.203 0.000 1.315 65 G CA 1.093 46.360 45.100 0.277 0.000 0.832 65 G HN 2.461 nan 8.290 nan 0.000 0.573 66 S N -1.042 114.741 115.700 0.138 0.000 2.453 66 S HA -0.094 4.787 4.470 0.685 0.000 0.231 66 S C 1.893 176.582 174.600 0.150 0.000 1.005 66 S CA 1.807 60.101 58.200 0.157 0.000 0.949 66 S CB -0.296 62.974 63.200 0.117 0.000 0.774 66 S HN 1.355 nan 8.310 nan 0.000 0.510 67 Y N 2.900 123.186 120.300 -0.024 0.000 2.114 67 Y HA -0.049 4.909 4.550 0.681 0.000 0.282 67 Y C 2.388 178.230 175.900 -0.096 0.000 1.165 67 Y CA 1.649 59.681 58.100 -0.115 0.000 1.148 67 Y CB -0.933 37.368 38.460 -0.265 0.000 0.972 67 Y HN 0.353 nan 8.280 nan 0.000 0.504 68 G N -1.448 107.392 108.800 0.067 0.000 2.813 68 G HA2 0.164 4.536 3.960 0.685 0.000 0.209 68 G HA3 0.164 4.536 3.960 0.685 0.000 0.209 68 G C 1.268 176.223 174.900 0.092 0.000 1.150 68 G CA 0.336 45.464 45.100 0.047 0.000 0.785 68 G HN 0.925 nan 8.290 nan 0.000 0.535 69 G N 0.338 109.218 108.800 0.133 0.000 2.249 69 G HA2 -0.316 4.055 3.960 0.685 0.000 0.273 69 G HA3 -0.316 4.055 3.960 0.685 0.000 0.273 69 G C 1.172 176.274 174.900 0.337 0.000 1.036 69 G CA 1.464 46.698 45.100 0.223 0.000 0.824 69 G HN 1.126 nan 8.290 nan 0.000 0.504 70 T N -3.439 111.325 114.554 0.350 0.000 3.118 70 T HA -0.030 4.731 4.350 0.685 0.000 0.260 70 T C 1.768 176.670 174.700 0.337 0.000 1.139 70 T CA 1.296 63.634 62.100 0.397 0.000 1.085 70 T CB -0.128 68.982 68.868 0.403 0.000 0.934 70 T HN 0.673 nan 8.240 nan 0.000 0.518 71 Y N 3.408 123.849 120.300 0.234 0.000 2.384 71 Y HA -0.174 4.782 4.550 0.677 0.000 0.289 71 Y C 2.455 178.394 175.900 0.065 0.000 1.152 71 Y CA 1.407 59.578 58.100 0.118 0.000 1.258 71 Y CB -0.288 38.130 38.460 -0.071 0.000 0.979 71 Y HN 0.306 nan 8.280 nan 0.000 0.549 72 R N -1.023 119.486 120.500 0.015 0.000 2.285 72 R HA -0.067 4.684 4.340 0.685 0.000 0.213 72 R C -0.486 175.492 176.300 -0.537 0.000 1.068 72 R CA 0.390 56.313 56.100 -0.296 0.000 1.004 72 R CB -0.759 29.438 30.300 -0.171 0.000 0.873 72 R HN 0.182 nan 8.270 nan 0.000 0.467 73 F N 2.619 122.507 119.950 -0.104 0.000 2.385 73 F HA 0.246 5.181 4.527 0.680 0.000 0.336 73 F C 1.523 177.243 175.800 -0.134 0.000 1.100 73 F CA -1.519 56.416 58.000 -0.107 0.000 1.116 73 F CB 1.690 40.676 39.000 -0.023 0.000 1.166 73 F HN -0.117 nan 8.300 nan 0.000 0.511 74 K N 1.437 121.885 120.400 0.081 0.000 2.152 74 K HA -0.224 4.507 4.320 0.685 0.000 0.206 74 K C 1.721 178.360 176.600 0.065 0.000 1.048 74 K CA 1.811 58.112 56.287 0.022 0.000 0.933 74 K CB -0.165 32.335 32.500 0.001 0.000 0.721 74 K HN 0.611 nan 8.250 nan 0.000 0.447 75 K N 1.301 121.745 120.400 0.073 0.000 2.063 75 K HA -0.240 4.491 4.320 0.685 0.000 0.208 75 K C 2.214 178.850 176.600 0.061 0.000 1.048 75 K CA 2.019 58.340 56.287 0.057 0.000 0.928 75 K CB -0.003 32.525 32.500 0.047 0.000 0.713 75 K HN 0.413 nan 8.250 nan 0.000 0.442 76 E N -0.661 119.585 120.200 0.077 0.000 2.051 76 E HA -0.142 4.619 4.350 0.685 0.000 0.189 76 E C 1.849 178.437 176.600 -0.020 0.000 0.979 76 E CA 0.560 57.000 56.400 0.068 0.000 0.803 76 E CB -0.178 29.600 29.700 0.130 0.000 0.761 76 E HN 0.309 nan 8.360 nan 0.000 0.451 77 F N 1.976 121.691 119.950 -0.392 0.000 2.154 77 F HA -0.205 4.734 4.527 0.687 0.000 0.301 77 F C 1.622 177.289 175.800 -0.221 0.000 1.087 77 F CA 1.496 59.129 58.000 -0.611 0.000 1.274 77 F CB 0.053 38.668 39.000 -0.642 0.000 1.009 77 F HN 0.071 nan 8.300 nan 0.000 0.485 78 N N 0.255 118.969 118.700 0.022 0.000 2.322 78 N HA -0.044 5.107 4.740 0.685 0.000 0.194 78 N C -0.357 175.156 175.510 0.005 0.000 1.126 78 N CA 0.192 53.250 53.050 0.013 0.000 0.845 78 N CB -0.624 37.899 38.487 0.060 0.000 0.976 78 N HN 0.240 nan 8.380 nan 0.000 0.475 79 D N 1.655 122.062 120.400 0.011 0.000 2.487 79 D HA -0.003 5.048 4.640 0.685 0.000 0.243 79 D C -1.402 174.913 176.300 0.025 0.000 1.154 79 D CA -1.479 52.537 54.000 0.026 0.000 0.876 79 D CB 1.324 42.148 40.800 0.041 0.000 1.161 79 D HN 0.032 nan 8.370 nan 0.000 0.478 80 P HA -0.131 nan 4.420 nan 0.000 0.217 80 P C 1.164 178.498 177.300 0.057 0.000 1.148 80 P CA 1.019 64.139 63.100 0.034 0.000 0.834 80 P CB 0.199 31.919 31.700 0.034 0.000 0.783 81 S N -0.995 114.743 115.700 0.063 0.000 2.442 81 S HA -0.074 4.807 4.470 0.685 0.000 0.236 81 S C 1.317 176.033 174.600 0.192 0.000 1.007 81 S CA 0.941 59.200 58.200 0.099 0.000 0.965 81 S CB -0.713 62.490 63.200 0.006 0.000 0.773 81 S HN 0.241 nan 8.310 nan 0.000 0.504 82 N N 1.293 120.076 118.700 0.139 0.000 2.235 82 N HA 0.295 5.446 4.740 0.685 0.000 0.209 82 N C -0.047 175.479 175.510 0.026 0.000 1.122 82 N CA -0.032 53.107 53.050 0.147 0.000 0.845 82 N CB 0.200 38.792 38.487 0.175 0.000 1.004 82 N HN 0.293 nan 8.380 nan 0.000 0.499 83 A N -0.118 122.716 122.820 0.023 0.000 2.524 83 A HA 0.471 5.202 4.320 0.685 0.000 0.250 83 A C 1.461 179.033 177.584 -0.021 0.000 1.078 83 A CA 0.802 52.830 52.037 -0.014 0.000 0.761 83 A CB -0.258 18.750 19.000 0.013 0.000 1.012 83 A HN 0.429 nan 8.150 nan 0.000 0.500 84 G N 1.206 109.974 108.800 -0.054 0.000 2.279 84 G HA2 -0.247 4.124 3.960 0.685 0.000 0.223 84 G HA3 -0.247 4.124 3.960 0.685 0.000 0.223 84 G C 0.856 175.733 174.900 -0.038 0.000 1.015 84 G CA 0.321 45.387 45.100 -0.056 0.000 0.621 84 G HN 0.749 nan 8.290 nan 0.000 0.506 85 L N 0.815 121.999 121.223 -0.065 0.000 2.376 85 L HA 0.009 4.760 4.340 0.685 0.000 0.219 85 L C 2.859 179.728 176.870 -0.001 0.000 1.133 85 L CA 1.524 56.320 54.840 -0.072 0.000 0.816 85 L CB -0.315 41.650 42.059 -0.157 0.000 0.933 85 L HN 0.316 nan 8.230 nan 0.000 0.449 86 Q N -0.061 119.696 119.800 -0.071 0.000 2.248 86 Q HA -0.197 4.554 4.340 0.685 0.000 0.208 86 Q C 1.912 178.053 176.000 0.235 0.000 0.984 86 Q CA 1.335 57.161 55.803 0.038 0.000 0.875 86 Q CB -0.293 28.404 28.738 -0.067 0.000 0.910 86 Q HN 0.472 nan 8.270 nan 0.000 0.433 87 N N -0.202 118.595 118.700 0.163 0.000 2.120 87 N HA -0.109 5.042 4.740 0.685 0.000 0.188 87 N C 1.813 177.442 175.510 0.198 0.000 1.024 87 N CA 1.518 54.690 53.050 0.203 0.000 0.852 87 N CB -0.526 38.079 38.487 0.197 0.000 1.003 87 N HN 0.422 nan 8.380 nan 0.000 0.424 88 G N 0.300 109.181 108.800 0.135 0.000 2.402 88 G HA2 -0.226 4.145 3.960 0.685 0.000 0.216 88 G HA3 -0.226 4.145 3.960 0.685 0.000 0.216 88 G C 1.407 176.401 174.900 0.157 0.000 1.162 88 G CA 0.136 45.282 45.100 0.077 0.000 0.777 88 G HN 0.260 nan 8.290 nan 0.000 0.539 89 F N 1.557 121.571 119.950 0.106 0.000 2.134 89 F HA 0.013 4.951 4.527 0.686 0.000 0.299 89 F C 2.686 178.609 175.800 0.206 0.000 1.097 89 F CA 1.796 59.933 58.000 0.228 0.000 1.264 89 F CB -0.024 39.266 39.000 0.485 0.000 1.001 89 F HN 0.020 nan 8.300 nan 0.000 0.479 90 K N -0.722 119.854 120.400 0.292 0.000 2.097 90 K HA -0.217 4.515 4.320 0.685 0.000 0.206 90 K C 2.090 178.649 176.600 -0.068 0.000 1.049 90 K CA 1.716 58.074 56.287 0.118 0.000 0.933 90 K CB -0.667 31.944 32.500 0.185 0.000 0.717 90 K HN 0.342 nan 8.250 nan 0.000 0.442 91 F N 1.725 121.510 119.950 -0.274 0.000 2.126 91 F HA -0.168 4.771 4.527 0.686 0.000 0.299 91 F C 1.655 177.256 175.800 -0.332 0.000 1.096 91 F CA 1.378 59.086 58.000 -0.485 0.000 1.255 91 F CB -0.068 38.457 39.000 -0.791 0.000 0.997 91 F HN -0.106 nan 8.300 nan 0.000 0.479 92 L N -0.224 120.970 121.223 -0.049 0.000 2.395 92 L HA -0.070 4.681 4.340 0.685 0.000 0.218 92 L C 2.195 178.923 176.870 -0.237 0.000 1.130 92 L CA 0.578 55.352 54.840 -0.110 0.000 0.826 92 L CB -0.640 41.425 42.059 0.010 0.000 0.941 92 L HN 0.180 nan 8.230 nan 0.000 0.451 93 E N 0.756 120.771 120.200 -0.309 0.000 2.038 93 E HA -0.213 4.548 4.350 0.685 0.000 0.195 93 E C -0.602 175.887 176.600 -0.183 0.000 1.000 93 E CA 1.531 57.769 56.400 -0.270 0.000 0.803 93 E CB -0.831 28.725 29.700 -0.240 0.000 0.750 93 E HN 0.437 nan 8.360 nan 0.000 0.448 94 P HA -0.122 nan 4.420 nan 0.000 0.220 94 P C 1.322 178.521 177.300 -0.168 0.000 1.148 94 P CA 0.998 63.980 63.100 -0.196 0.000 0.803 94 P CB -0.039 31.519 31.700 -0.236 0.000 0.782 95 I N -0.437 120.030 120.570 -0.173 0.000 2.252 95 I HA -0.197 4.385 4.170 0.685 0.000 0.245 95 I C 2.505 178.635 176.117 0.022 0.000 1.102 95 I CA 1.538 62.801 61.300 -0.062 0.000 1.385 95 I CB -2.020 35.907 38.000 -0.122 0.000 1.064 95 I HN 0.066 nan 8.210 nan 0.000 0.414 96 H N 1.571 120.547 119.070 -0.157 0.000 2.423 96 H HA -0.130 4.837 4.556 0.685 0.000 0.297 96 H C 2.186 177.408 175.328 -0.176 0.000 1.075 96 H CA 1.606 57.546 56.048 -0.179 0.000 1.342 96 H CB 0.073 29.715 29.762 -0.199 0.000 1.395 96 H HN 0.264 nan 8.280 nan 0.000 0.530 97 K N 0.545 120.909 120.400 -0.060 0.000 2.097 97 K HA -0.142 4.589 4.320 0.685 0.000 0.205 97 K C 2.169 178.659 176.600 -0.183 0.000 1.050 97 K CA 1.525 57.732 56.287 -0.133 0.000 0.938 97 K CB 0.051 32.471 32.500 -0.133 0.000 0.718 97 K HN 0.339 nan 8.250 nan 0.000 0.442 98 E N -0.697 119.351 120.200 -0.254 0.000 2.150 98 E HA -0.120 4.641 4.350 0.685 0.000 0.193 98 E C -0.397 175.754 176.600 -0.749 0.000 0.985 98 E CA 0.739 56.823 56.400 -0.527 0.000 0.814 98 E CB 0.196 29.482 29.700 -0.691 0.000 0.752 98 E HN 0.214 nan 8.360 nan 0.000 0.466 99 F N 0.464 120.281 119.950 -0.221 0.000 2.523 99 F HA 0.305 5.243 4.527 0.685 0.000 0.322 99 F C -1.934 173.534 175.800 -0.552 0.000 1.361 99 F CA -2.112 55.593 58.000 -0.492 0.000 1.151 99 F CB 1.637 40.197 39.000 -0.734 0.000 1.391 99 F HN -0.013 nan 8.300 nan 0.000 0.566 100 P HA -0.138 nan 4.420 nan 0.000 0.230 100 P C 1.395 178.695 177.300 -0.001 0.000 1.158 100 P CA 1.112 64.163 63.100 -0.082 0.000 0.769 100 P CB -0.071 31.592 31.700 -0.061 0.000 0.807 101 W N -0.380 120.985 121.300 0.110 0.000 2.584 101 W HA 0.188 5.260 4.660 0.686 0.000 0.264 101 W C 0.750 177.342 176.519 0.122 0.000 1.264 101 W CA -0.490 56.907 57.345 0.087 0.000 1.306 101 W CB -1.239 28.252 29.460 0.051 0.000 1.110 101 W HN -0.158 nan 8.180 nan 0.000 0.606 102 I N 3.901 124.281 120.570 -0.316 0.000 2.575 102 I HA 0.022 4.603 4.170 0.685 0.000 0.285 102 I C 1.145 177.275 176.117 0.021 0.000 1.085 102 I CA -0.062 61.126 61.300 -0.187 0.000 1.403 102 I CB 1.092 38.709 38.000 -0.638 0.000 1.409 102 I HN -0.109 nan 8.210 nan 0.000 0.557 103 S N 4.307 120.048 115.700 0.068 0.000 2.600 103 S HA 0.133 5.014 4.470 0.685 0.000 0.265 103 S C 0.996 175.481 174.600 -0.193 0.000 1.325 103 S CA -0.380 57.818 58.200 -0.005 0.000 1.002 103 S CB 1.555 64.736 63.200 -0.031 0.000 0.921 103 S HN 0.732 nan 8.310 nan 0.000 0.554 104 S N 1.889 117.461 115.700 -0.214 0.000 2.356 104 S HA -0.000 4.881 4.470 0.685 0.000 0.223 104 S C 2.162 176.251 174.600 -0.852 0.000 1.032 104 S CA 1.261 59.102 58.200 -0.599 0.000 1.005 104 S CB -1.219 61.774 63.200 -0.346 0.000 0.867 104 S HN 0.955 nan 8.310 nan 0.000 0.449 105 G N 1.678 110.272 108.800 -0.343 0.000 2.440 105 G HA2 -0.236 4.135 3.960 0.685 0.000 0.218 105 G HA3 -0.236 4.135 3.960 0.685 0.000 0.218 105 G C 1.033 175.919 174.900 -0.024 0.000 1.154 105 G CA 1.110 46.144 45.100 -0.110 0.000 0.767 105 G HN 0.373 nan 8.290 nan 0.000 0.552 106 D N -0.077 120.324 120.400 0.001 0.000 2.117 106 D HA -0.084 4.967 4.640 0.685 0.000 0.197 106 D C 2.368 178.753 176.300 0.142 0.000 0.987 106 D CA 0.475 54.649 54.000 0.289 0.000 0.829 106 D CB -0.316 40.722 40.800 0.398 0.000 0.961 106 D HN 0.226 nan 8.370 nan 0.000 0.460 107 L N 0.054 121.153 121.223 -0.205 0.000 2.017 107 L HA -0.136 4.615 4.340 0.685 0.000 0.208 107 L C 1.936 178.744 176.870 -0.104 0.000 1.073 107 L CA 1.549 56.196 54.840 -0.322 0.000 0.745 107 L CB -0.692 40.980 42.059 -0.646 0.000 0.894 107 L HN -0.104 nan 8.230 nan 0.000 0.432 108 F N -0.046 119.895 119.950 -0.016 0.000 2.102 108 F HA -0.166 4.773 4.527 0.687 0.000 0.298 108 F C 2.912 178.738 175.800 0.043 0.000 1.105 108 F CA 1.182 59.191 58.000 0.014 0.000 1.239 108 F CB -1.868 37.161 39.000 0.049 0.000 0.991 108 F HN 0.329 nan 8.300 nan 0.000 0.474 109 S N 0.294 116.166 115.700 0.286 0.000 2.368 109 S HA -0.147 4.735 4.470 0.685 0.000 0.224 109 S C 2.016 176.723 174.600 0.179 0.000 1.029 109 S CA 0.918 59.287 58.200 0.282 0.000 0.988 109 S CB -1.079 62.356 63.200 0.392 0.000 0.838 109 S HN 0.255 nan 8.310 nan 0.000 0.462 110 L N 2.909 124.117 121.223 -0.025 0.000 2.083 110 L HA 0.167 4.918 4.340 0.685 0.000 0.209 110 L C 2.428 179.149 176.870 -0.249 0.000 1.083 110 L CA 1.775 56.324 54.840 -0.484 0.000 0.752 110 L CB -1.453 40.111 42.059 -0.825 0.000 0.899 110 L HN 0.404 nan 8.230 nan 0.000 0.433 111 G N -1.061 107.671 108.800 -0.113 0.000 2.440 111 G HA2 -0.250 4.121 3.960 0.685 0.000 0.218 111 G HA3 -0.250 4.121 3.960 0.685 0.000 0.218 111 G C 1.516 176.403 174.900 -0.021 0.000 1.154 111 G CA 0.653 45.709 45.100 -0.075 0.000 0.767 111 G HN 0.581 nan 8.290 nan 0.000 0.552 112 G N 0.243 109.107 108.800 0.105 0.000 2.402 112 G HA2 -0.105 4.266 3.960 0.685 0.000 0.216 112 G HA3 -0.105 4.266 3.960 0.685 0.000 0.216 112 G C 1.788 176.857 174.900 0.281 0.000 1.162 112 G CA 1.132 46.388 45.100 0.260 0.000 0.777 112 G HN 0.315 nan 8.290 nan 0.000 0.539 113 V N 1.146 121.216 119.914 0.259 0.000 2.287 113 V HA -0.205 4.326 4.120 0.685 0.000 0.248 113 V C 3.190 179.352 176.094 0.112 0.000 1.053 113 V CA 2.436 64.887 62.300 0.252 0.000 1.027 113 V CB -0.972 30.987 31.823 0.227 0.000 0.646 113 V HN 0.400 nan 8.190 nan 0.000 0.447 114 T N 0.337 114.850 114.554 -0.068 0.000 2.708 114 T HA -0.172 4.590 4.350 0.685 0.000 0.266 114 T C 2.068 176.641 174.700 -0.212 0.000 1.037 114 T CA 1.632 63.522 62.100 -0.350 0.000 1.146 114 T CB -0.487 67.947 68.868 -0.723 0.000 0.865 114 T HN 0.576 nan 8.240 nan 0.000 0.435 115 A N 1.124 123.863 122.820 -0.134 0.000 1.865 115 A HA -0.083 4.648 4.320 0.685 0.000 0.217 115 A C 2.617 180.161 177.584 -0.067 0.000 1.191 115 A CA 1.623 53.606 52.037 -0.091 0.000 0.623 115 A CB -1.176 17.787 19.000 -0.063 0.000 0.826 115 A HN 0.340 nan 8.150 nan 0.000 0.444 116 V N 0.116 119.979 119.914 -0.086 0.000 2.287 116 V HA -0.351 4.180 4.120 0.685 0.000 0.248 116 V C 2.706 178.657 176.094 -0.238 0.000 1.053 116 V CA 2.394 64.543 62.300 -0.251 0.000 1.027 116 V CB -0.975 30.600 31.823 -0.413 0.000 0.646 116 V HN 0.651 nan 8.190 nan 0.000 0.447 117 Q N -0.754 118.992 119.800 -0.091 0.000 2.079 117 Q HA -0.186 4.566 4.340 0.685 0.000 0.200 117 Q C 2.306 178.330 176.000 0.040 0.000 0.974 117 Q CA 1.273 57.075 55.803 -0.002 0.000 0.840 117 Q CB -0.197 28.655 28.738 0.189 0.000 0.898 117 Q HN 0.599 nan 8.270 nan 0.000 0.430 118 E N 0.425 120.646 120.200 0.035 0.000 2.204 118 E HA -0.068 4.693 4.350 0.685 0.000 0.194 118 E C 1.497 178.122 176.600 0.042 0.000 0.989 118 E CA 0.770 57.196 56.400 0.043 0.000 0.824 118 E CB -0.006 29.688 29.700 -0.011 0.000 0.756 118 E HN 0.442 nan 8.360 nan 0.000 0.477 119 M N 0.155 119.771 119.600 0.026 0.000 2.639 119 M HA -0.005 4.886 4.480 0.685 0.000 0.220 119 M C -0.210 176.151 176.300 0.102 0.000 1.155 119 M CA 0.432 55.773 55.300 0.068 0.000 1.003 119 M CB -0.068 32.583 32.600 0.085 0.000 1.725 119 M HN -0.021 nan 8.290 nan 0.000 0.489 120 Q N -1.490 118.355 119.800 0.075 0.000 2.493 120 Q HA -0.131 4.620 4.340 0.685 0.000 0.260 120 Q C 0.493 176.569 176.000 0.127 0.000 0.905 120 Q CA 0.250 56.125 55.803 0.121 0.000 1.140 120 Q CB -2.348 26.488 28.738 0.164 0.000 1.435 120 Q HN 0.732 nan 8.270 nan 0.000 0.581 121 G N 1.248 109.953 108.800 -0.158 0.000 2.553 121 G HA2 0.467 4.838 3.960 0.685 0.000 0.278 121 G HA3 0.467 4.838 3.960 0.685 0.000 0.278 121 G C -2.124 172.355 174.900 -0.702 0.000 1.349 121 G CA -0.695 43.927 45.100 -0.796 0.000 1.037 121 G HN 0.048 nan 8.290 nan 0.000 0.508 122 P HA 0.173 nan 4.420 nan 0.000 0.272 122 P C -0.575 176.584 177.300 -0.235 0.000 1.230 122 P CA -0.456 62.365 63.100 -0.465 0.000 0.788 122 P CB 0.734 32.137 31.700 -0.495 0.000 0.949 123 K N 1.790 122.152 120.400 -0.064 0.000 2.451 123 K HA 0.196 4.927 4.320 0.685 0.000 0.280 123 K C 0.196 176.796 176.600 0.002 0.000 1.020 123 K CA 0.115 56.398 56.287 -0.005 0.000 1.008 123 K CB -0.011 32.500 32.500 0.018 0.000 0.917 123 K HN 0.409 nan 8.250 nan 0.000 0.478 124 I N 5.695 126.306 120.570 0.067 0.000 2.390 124 I HA 0.228 4.809 4.170 0.685 0.000 0.283 124 I C -2.265 173.937 176.117 0.141 0.000 1.016 124 I CA -2.868 58.503 61.300 0.118 0.000 1.151 124 I CB 1.033 39.176 38.000 0.239 0.000 1.293 124 I HN 0.135 nan 8.210 nan 0.000 0.458 125 P HA 0.054 nan 4.420 nan 0.000 0.269 125 P C -1.036 176.334 177.300 0.117 0.000 1.209 125 P CA 0.165 63.286 63.100 0.034 0.000 0.776 125 P CB 0.598 32.262 31.700 -0.061 0.000 0.876 126 W N 3.661 124.897 121.300 -0.107 0.000 3.129 126 W HA 0.460 5.529 4.660 0.681 0.000 0.333 126 W C -1.121 175.288 176.519 -0.183 0.000 1.141 126 W CA -0.595 56.721 57.345 -0.049 0.000 1.224 126 W CB 1.721 31.295 29.460 0.191 0.000 1.393 126 W HN 0.208 nan 8.180 nan 0.000 0.499 127 R N 4.403 124.275 120.500 -1.048 0.000 2.562 127 R HA 0.594 5.345 4.340 0.685 0.000 0.298 127 R C -0.043 175.321 176.300 -1.560 0.000 0.961 127 R CA -0.741 54.685 56.100 -1.123 0.000 0.881 127 R CB 1.273 31.006 30.300 -0.945 0.000 1.159 127 R HN 0.664 nan 8.270 nan 0.000 0.450 128 C N -0.525 118.073 119.300 -1.169 0.000 2.396 128 C HA 0.883 5.754 4.460 0.685 0.000 0.359 128 C C 1.371 176.215 174.990 -0.243 0.000 1.307 128 C CA 0.547 59.082 59.018 -0.805 0.000 2.392 128 C CB 0.462 27.865 27.740 -0.563 0.000 2.245 128 C HN 1.052 nan 8.230 nan 0.000 0.615 129 G N 0.416 109.179 108.800 -0.062 0.000 2.192 129 G HA2 -0.117 4.254 3.960 0.685 0.000 0.193 129 G HA3 -0.117 4.254 3.960 0.685 0.000 0.193 129 G C 0.023 174.873 174.900 -0.083 0.000 0.999 129 G CA -0.227 44.878 45.100 0.009 0.000 0.659 129 G HN 0.977 nan 8.290 nan 0.000 0.503 130 R N -0.134 120.265 120.500 -0.169 0.000 2.623 130 R HA 0.442 5.193 4.340 0.685 0.000 0.271 130 R C -0.116 175.856 176.300 -0.547 0.000 1.043 130 R CA 0.310 56.126 56.100 -0.473 0.000 1.083 130 R CB 1.024 31.156 30.300 -0.279 0.000 0.974 130 R HN 0.106 nan 8.270 nan 0.000 0.436 131 V N 2.734 122.012 119.914 -1.060 0.000 2.588 131 V HA 0.094 4.625 4.120 0.685 0.000 0.304 131 V C -0.611 175.247 176.094 -0.393 0.000 1.042 131 V CA -1.016 60.974 62.300 -0.516 0.000 0.877 131 V CB 1.967 33.623 31.823 -0.279 0.000 0.996 131 V HN 0.675 nan 8.190 nan 0.000 0.425 132 D N 3.193 123.504 120.400 -0.149 0.000 2.493 132 D HA 0.341 5.393 4.640 0.685 0.000 0.240 132 D C 0.552 176.881 176.300 0.048 0.000 1.142 132 D CA 0.573 54.553 54.000 -0.033 0.000 0.872 132 D CB 1.003 41.814 40.800 0.020 0.000 1.173 132 D HN 0.804 nan 8.370 nan 0.000 0.467 133 T N -0.564 114.067 114.554 0.128 0.000 2.942 133 T HA 0.711 5.472 4.350 0.685 0.000 0.289 133 T C -2.650 172.202 174.700 0.254 0.000 1.044 133 T CA -2.153 60.054 62.100 0.177 0.000 1.023 133 T CB 1.792 70.768 68.868 0.179 0.000 1.123 133 T HN -0.053 nan 8.240 nan 0.000 0.512 134 P HA 0.245 nan 4.420 nan 0.000 0.273 134 P C 0.767 177.945 177.300 -0.202 0.000 1.250 134 P CA -0.439 62.697 63.100 0.060 0.000 0.793 134 P CB 0.477 32.182 31.700 0.009 0.000 1.011 135 E N 0.839 120.605 120.200 -0.723 0.000 2.160 135 E HA -0.255 4.506 4.350 0.685 0.000 0.195 135 E C 1.035 177.326 176.600 -0.516 0.000 0.991 135 E CA 1.415 57.010 56.400 -1.342 0.000 0.810 135 E CB -0.229 28.702 29.700 -1.281 0.000 0.742 135 E HN 0.470 nan 8.360 nan 0.000 0.466 136 D N -0.405 119.836 120.400 -0.266 0.000 2.371 136 D HA -0.130 4.921 4.640 0.685 0.000 0.221 136 D C 1.609 177.879 176.300 -0.049 0.000 0.986 136 D CA 1.377 55.303 54.000 -0.124 0.000 0.899 136 D CB -0.535 40.219 40.800 -0.077 0.000 0.902 136 D HN 0.241 nan 8.370 nan 0.000 0.530 137 T N -3.633 110.908 114.554 -0.021 0.000 3.129 137 T HA 0.053 4.814 4.350 0.685 0.000 0.251 137 T C 0.717 175.477 174.700 0.100 0.000 1.117 137 T CA -0.290 61.852 62.100 0.070 0.000 1.034 137 T CB -0.740 68.209 68.868 0.134 0.000 0.968 137 T HN -0.075 nan 8.240 nan 0.000 0.526 138 T N 5.745 120.339 114.554 0.065 0.000 2.853 138 T HA 0.289 5.051 4.350 0.685 0.000 0.298 138 T C -2.335 172.421 174.700 0.094 0.000 0.978 138 T CA -0.873 61.301 62.100 0.124 0.000 1.152 138 T CB 0.827 69.765 68.868 0.116 0.000 0.914 138 T HN 0.322 nan 8.240 nan 0.000 0.539 139 P HA 0.223 nan 4.420 nan 0.000 0.275 139 P C -0.417 176.922 177.300 0.065 0.000 1.228 139 P CA -0.564 62.586 63.100 0.084 0.000 0.786 139 P CB 0.683 32.440 31.700 0.096 0.000 0.927 140 D N 1.129 121.556 120.400 0.044 0.000 2.400 140 D HA 0.060 5.112 4.640 0.685 0.000 0.238 140 D C 0.577 176.900 176.300 0.038 0.000 1.157 140 D CA 0.324 54.345 54.000 0.035 0.000 0.889 140 D CB 0.045 40.859 40.800 0.024 0.000 1.199 140 D HN 0.340 nan 8.370 nan 0.000 0.436 141 N N -0.252 118.469 118.700 0.035 0.000 2.344 141 N HA 0.246 5.398 4.740 0.685 0.000 0.236 141 N C 1.090 176.619 175.510 0.033 0.000 1.279 141 N CA 0.444 53.513 53.050 0.032 0.000 0.882 141 N CB 0.442 38.947 38.487 0.030 0.000 1.110 141 N HN 0.581 nan 8.380 nan 0.000 0.436 142 G N 0.119 108.939 108.800 0.034 0.000 2.163 142 G HA2 -0.256 4.115 3.960 0.685 0.000 0.213 142 G HA3 -0.256 4.115 3.960 0.685 0.000 0.213 142 G C 0.736 175.682 174.900 0.077 0.000 0.991 142 G CA -0.235 44.897 45.100 0.052 0.000 0.653 142 G HN 0.589 nan 8.290 nan 0.000 0.518 143 R N -0.630 119.906 120.500 0.059 0.000 2.280 143 R HA 0.390 5.141 4.340 0.685 0.000 0.195 143 R C 1.050 177.451 176.300 0.168 0.000 0.935 143 R CA 0.085 56.238 56.100 0.088 0.000 1.033 143 R CB 0.179 30.500 30.300 0.035 0.000 0.964 143 R HN 0.403 nan 8.270 nan 0.000 0.489 144 L N 2.215 123.461 121.223 0.038 0.000 2.379 144 L HA 0.357 5.108 4.340 0.685 0.000 0.269 144 L C -1.973 174.849 176.870 -0.081 0.000 1.084 144 L CA -2.265 52.516 54.840 -0.098 0.000 0.802 144 L CB 0.716 42.507 42.059 -0.446 0.000 1.175 144 L HN -0.128 nan 8.230 nan 0.000 0.448 145 P HA 0.152 nan 4.420 nan 0.000 0.277 145 P C -1.399 175.876 177.300 -0.041 0.000 1.240 145 P CA -0.564 62.255 63.100 -0.468 0.000 0.798 145 P CB 0.877 31.993 31.700 -0.972 0.000 0.979 146 D N 0.752 121.192 120.400 0.067 0.000 2.341 146 D HA 0.249 5.300 4.640 0.685 0.000 0.245 146 D C 1.021 177.312 176.300 -0.016 0.000 1.106 146 D CA -0.237 53.752 54.000 -0.018 0.000 0.905 146 D CB 1.028 41.712 40.800 -0.194 0.000 1.202 146 D HN 0.350 nan 8.370 nan 0.000 0.426 147 A N 1.367 124.200 122.820 0.022 0.000 2.220 147 A HA -0.051 4.680 4.320 0.685 0.000 0.211 147 A C 1.046 178.628 177.584 -0.004 0.000 1.176 147 A CA 0.165 52.191 52.037 -0.018 0.000 0.834 147 A CB 0.076 18.965 19.000 -0.186 0.000 0.868 147 A HN 0.512 nan 8.150 nan 0.000 0.488 148 D N -0.523 119.891 120.400 0.024 0.000 2.325 148 D HA 0.076 5.127 4.640 0.685 0.000 0.225 148 D C 0.300 176.594 176.300 -0.010 0.000 1.096 148 D CA 0.131 54.164 54.000 0.055 0.000 0.844 148 D CB 0.172 41.020 40.800 0.080 0.000 0.925 148 D HN 0.058 nan 8.370 nan 0.000 0.513 149 K N 0.675 121.031 120.400 -0.073 0.000 2.393 149 K HA 0.329 5.060 4.320 0.685 0.000 0.241 149 K C 0.223 176.884 176.600 0.102 0.000 1.055 149 K CA -0.540 55.691 56.287 -0.095 0.000 0.951 149 K CB 0.902 33.080 32.500 -0.537 0.000 1.285 149 K HN 0.143 nan 8.250 nan 0.000 0.500 150 D N -1.634 118.873 120.400 0.178 0.000 2.569 150 D HA 0.341 5.393 4.640 0.685 0.000 0.266 150 D C 0.712 177.193 176.300 0.302 0.000 1.164 150 D CA -0.611 53.524 54.000 0.225 0.000 1.071 150 D CB 0.360 41.272 40.800 0.186 0.000 1.183 150 D HN 0.317 nan 8.370 nan 0.000 0.613 151 A N -0.277 122.710 122.820 0.278 0.000 1.933 151 A HA 0.052 4.784 4.320 0.685 0.000 0.218 151 A C 2.051 179.834 177.584 0.331 0.000 1.175 151 A CA 2.088 54.344 52.037 0.365 0.000 0.628 151 A CB -1.546 17.644 19.000 0.317 0.000 0.814 151 A HN 0.671 nan 8.150 nan 0.000 0.444 152 G N -1.737 107.205 108.800 0.236 0.000 2.422 152 G HA2 -0.260 4.111 3.960 0.685 0.000 0.218 152 G HA3 -0.260 4.111 3.960 0.685 0.000 0.218 152 G C 1.526 176.573 174.900 0.245 0.000 1.146 152 G CA 1.217 46.433 45.100 0.193 0.000 0.769 152 G HN 0.629 nan 8.290 nan 0.000 0.547 153 Y N 1.155 121.567 120.300 0.186 0.000 2.145 153 Y HA -0.132 4.821 4.550 0.672 0.000 0.286 153 Y C 2.775 178.848 175.900 0.287 0.000 1.145 153 Y CA 1.754 59.977 58.100 0.204 0.000 1.148 153 Y CB -0.252 38.309 38.460 0.168 0.000 0.981 153 Y HN 0.034 nan 8.280 nan 0.000 0.507 154 V N 1.172 121.308 119.914 0.370 0.000 2.295 154 V HA -0.315 4.217 4.120 0.685 0.000 0.246 154 V C 2.546 178.914 176.094 0.458 0.000 1.049 154 V CA 2.343 64.885 62.300 0.404 0.000 1.024 154 V CB -0.801 31.287 31.823 0.440 0.000 0.648 154 V HN 0.390 nan 8.190 nan 0.000 0.447 155 R N -0.137 120.611 120.500 0.414 0.000 2.073 155 R HA -0.177 4.574 4.340 0.685 0.000 0.234 155 R C 2.362 178.803 176.300 0.235 0.000 1.134 155 R CA 2.251 58.563 56.100 0.353 0.000 0.952 155 R CB -0.551 29.872 30.300 0.205 0.000 0.850 155 R HN 0.528 nan 8.270 nan 0.000 0.433 156 T N 0.702 115.340 114.554 0.140 0.000 2.746 156 T HA -0.154 4.607 4.350 0.685 0.000 0.267 156 T C 1.321 176.022 174.700 0.001 0.000 1.039 156 T CA 1.438 63.574 62.100 0.060 0.000 1.142 156 T CB -0.389 68.500 68.868 0.034 0.000 0.866 156 T HN 0.304 nan 8.240 nan 0.000 0.444 157 F N 1.210 121.041 119.950 -0.199 0.000 2.069 157 F HA -0.116 4.349 4.527 -0.103 0.000 0.298 157 F C 1.642 177.346 175.800 -0.160 0.000 1.113 157 F CA 1.354 59.171 58.000 -0.306 0.000 1.214 157 F CB -0.471 38.186 39.000 -0.572 0.000 0.978 157 F HN 0.095 nan 8.300 nan 0.000 0.474 158 F N 0.809 120.839 119.950 0.133 0.000 2.502 158 F HA -0.076 4.942 4.527 0.820 0.000 0.298 158 F C 2.340 178.148 175.800 0.014 0.000 1.111 158 F CA 0.971 59.045 58.000 0.123 0.000 1.445 158 F CB -0.731 38.417 39.000 0.247 0.000 1.081 158 F HN 0.087 nan 8.300 nan 0.000 0.558 159 Q N -0.311 119.559 119.800 0.116 0.000 2.170 159 Q HA -0.213 4.539 4.340 0.685 0.000 0.203 159 Q C 2.298 178.266 176.000 -0.052 0.000 0.976 159 Q CA 1.075 56.909 55.803 0.052 0.000 0.858 159 Q CB -0.237 28.525 28.738 0.039 0.000 0.907 159 Q HN 0.348 nan 8.270 nan 0.000 0.433 160 R N 0.545 120.943 120.500 -0.169 0.000 2.148 160 R HA -0.072 4.679 4.340 0.685 0.000 0.227 160 R C 1.321 177.474 176.300 -0.244 0.000 1.103 160 R CA 0.805 56.745 56.100 -0.266 0.000 0.983 160 R CB 0.084 30.164 30.300 -0.367 0.000 0.874 160 R HN 0.261 nan 8.270 nan 0.000 0.451 161 L N 0.617 121.823 121.223 -0.029 0.000 2.653 161 L HA 0.092 4.843 4.340 0.685 0.000 0.231 161 L C 0.203 177.328 176.870 0.424 0.000 1.153 161 L CA -0.211 54.829 54.840 0.332 0.000 0.933 161 L CB -0.173 42.123 42.059 0.394 0.000 1.175 161 L HN 0.230 nan 8.230 nan 0.000 0.473 162 N N 1.088 119.928 118.700 0.233 0.000 2.727 162 N HA -0.195 4.956 4.740 0.685 0.000 0.249 162 N C -0.495 175.131 175.510 0.193 0.000 1.048 162 N CA 0.750 53.922 53.050 0.202 0.000 0.714 162 N CB -0.364 38.288 38.487 0.276 0.000 0.959 162 N HN 0.108 nan 8.380 nan 0.000 0.544 163 M N 0.596 120.328 119.600 0.220 0.000 2.364 163 M HA 0.337 5.228 4.480 0.685 0.000 0.334 163 M C 0.686 177.077 176.300 0.152 0.000 1.107 163 M CA -0.728 54.682 55.300 0.184 0.000 0.988 163 M CB 1.433 34.169 32.600 0.227 0.000 1.673 163 M HN 0.342 nan 8.290 nan 0.000 0.441 164 N N 1.094 119.857 118.700 0.105 0.000 2.476 164 N HA 0.239 5.391 4.740 0.685 0.000 0.287 164 N C 0.119 175.701 175.510 0.120 0.000 1.262 164 N CA -0.337 52.775 53.050 0.103 0.000 0.980 164 N CB 0.424 38.957 38.487 0.076 0.000 1.163 164 N HN 0.358 nan 8.380 nan 0.000 0.592 165 D N -0.478 120.008 120.400 0.144 0.000 2.104 165 D HA -0.168 4.883 4.640 0.685 0.000 0.194 165 D C 1.734 178.153 176.300 0.197 0.000 0.994 165 D CA 1.368 55.519 54.000 0.251 0.000 0.830 165 D CB -0.159 40.745 40.800 0.173 0.000 0.959 165 D HN 0.639 nan 8.370 nan 0.000 0.452 166 R N 0.772 121.350 120.500 0.129 0.000 2.073 166 R HA -0.133 4.619 4.340 0.685 0.000 0.234 166 R C 1.987 178.381 176.300 0.156 0.000 1.134 166 R CA 1.415 57.597 56.100 0.137 0.000 0.952 166 R CB 0.019 30.385 30.300 0.110 0.000 0.850 166 R HN 0.199 nan 8.270 nan 0.000 0.433 167 E N -0.419 119.831 120.200 0.084 0.000 2.077 167 E HA -0.161 4.600 4.350 0.685 0.000 0.193 167 E C 1.996 178.541 176.600 -0.091 0.000 0.989 167 E CA 1.483 57.895 56.400 0.019 0.000 0.800 167 E CB 0.062 29.769 29.700 0.011 0.000 0.746 167 E HN 0.158 nan 8.360 nan 0.000 0.452 168 V N 0.787 120.600 119.914 -0.167 0.000 2.295 168 V HA -0.232 4.299 4.120 0.685 0.000 0.246 168 V C 2.307 178.225 176.094 -0.294 0.000 1.049 168 V CA 1.376 63.399 62.300 -0.460 0.000 1.024 168 V CB -0.329 31.241 31.823 -0.422 0.000 0.648 168 V HN 0.141 nan 8.190 nan 0.000 0.447 169 V N 0.258 120.124 119.914 -0.079 0.000 2.343 169 V HA -0.239 4.292 4.120 0.685 0.000 0.247 169 V C 2.688 178.981 176.094 0.332 0.000 1.051 169 V CA 1.911 64.265 62.300 0.090 0.000 1.036 169 V CB -1.149 30.773 31.823 0.166 0.000 0.654 169 V HN 0.554 nan 8.190 nan 0.000 0.451 170 A N -0.095 122.945 122.820 0.367 0.000 1.858 170 A HA -0.182 4.549 4.320 0.685 0.000 0.216 170 A C 2.227 180.049 177.584 0.397 0.000 1.190 170 A CA 1.907 54.167 52.037 0.372 0.000 0.617 170 A CB -0.619 18.500 19.000 0.198 0.000 0.827 170 A HN 0.486 nan 8.150 nan 0.000 0.443 171 L N -1.907 119.363 121.223 0.078 0.000 2.079 171 L HA -0.202 4.550 4.340 0.685 0.000 0.210 171 L C 2.711 179.506 176.870 -0.126 0.000 1.081 171 L CA 1.636 56.457 54.840 -0.031 0.000 0.752 171 L CB -0.354 41.537 42.059 -0.279 0.000 0.896 171 L HN 0.400 nan 8.230 nan 0.000 0.433 172 M N -0.080 119.341 119.600 -0.299 0.000 2.460 172 M HA -0.051 4.840 4.480 0.685 0.000 0.263 172 M C 1.941 177.590 176.300 -1.085 0.000 1.071 172 M CA 1.139 56.037 55.300 -0.669 0.000 1.096 172 M CB -0.600 31.693 32.600 -0.512 0.000 1.408 172 M HN 0.163 nan 8.290 nan 0.000 0.463 173 G N -0.804 107.629 108.800 -0.612 0.000 2.501 173 G HA2 -0.144 4.227 3.960 0.685 0.000 0.220 173 G HA3 -0.144 4.227 3.960 0.685 0.000 0.220 173 G C 1.528 176.003 174.900 -0.708 0.000 1.114 173 G CA 0.794 45.397 45.100 -0.829 0.000 0.757 173 G HN 0.609 nan 8.290 nan 0.000 0.559 174 A N 0.149 122.687 122.820 -0.471 0.000 2.131 174 A HA -0.098 4.633 4.320 0.685 0.000 0.220 174 A C 1.801 179.209 177.584 -0.293 0.000 1.158 174 A CA 1.236 53.053 52.037 -0.368 0.000 0.665 174 A CB -0.707 18.223 19.000 -0.116 0.000 0.795 174 A HN 0.636 nan 8.150 nan 0.000 0.460 175 H N -1.082 117.635 119.070 -0.589 0.000 2.562 175 H HA 0.203 5.167 4.556 0.681 0.000 0.272 175 H C 2.053 177.249 175.328 -0.221 0.000 1.019 175 H CA 0.007 55.809 56.048 -0.410 0.000 1.160 175 H CB 0.153 29.642 29.762 -0.455 0.000 1.334 175 H HN 0.601 nan 8.280 nan 0.000 0.611 176 A N 0.731 123.435 122.820 -0.194 0.000 2.066 176 A HA 0.024 4.756 4.320 0.685 0.000 0.218 176 A C 0.910 178.445 177.584 -0.082 0.000 1.157 176 A CA 0.315 52.283 52.037 -0.116 0.000 0.670 176 A CB -0.045 18.812 19.000 -0.239 0.000 0.804 176 A HN 0.202 nan 8.150 nan 0.000 0.453 177 L N -0.838 120.327 121.223 -0.097 0.000 2.334 177 L HA 0.563 5.314 4.340 0.685 0.000 0.277 177 L C 1.326 178.198 176.870 0.004 0.000 1.075 177 L CA 0.134 54.949 54.840 -0.041 0.000 0.804 177 L CB 0.814 42.852 42.059 -0.035 0.000 1.174 177 L HN 0.552 nan 8.230 nan 0.000 0.438 178 G N 2.778 111.589 108.800 0.018 0.000 2.547 178 G HA2 -0.257 4.114 3.960 0.685 0.000 0.271 178 G HA3 -0.257 4.114 3.960 0.685 0.000 0.271 178 G C -0.545 174.341 174.900 -0.024 0.000 1.209 178 G CA 0.452 45.565 45.100 0.021 0.000 0.959 178 G HN 0.995 nan 8.290 nan 0.000 0.563 179 K N -1.862 118.493 120.400 -0.075 0.000 2.617 179 K HA 0.666 5.397 4.320 0.685 0.000 0.293 179 K C -0.414 176.000 176.600 -0.309 0.000 1.034 179 K CA -0.190 55.981 56.287 -0.193 0.000 0.884 179 K CB 1.007 33.349 32.500 -0.264 0.000 1.541 179 K HN 1.367 nan 8.250 nan 0.000 0.409 180 T N -0.958 113.427 114.554 -0.282 0.000 2.922 180 T HA 0.482 5.243 4.350 0.685 0.000 0.285 180 T C -0.756 173.716 174.700 -0.379 0.000 1.005 180 T CA -0.484 61.499 62.100 -0.194 0.000 1.061 180 T CB 0.539 69.405 68.868 -0.005 0.000 1.007 180 T HN 0.620 nan 8.240 nan 0.000 0.502 181 H N 1.370 120.466 119.070 0.043 0.000 2.744 181 H HA 0.422 5.388 4.556 0.683 0.000 0.339 181 H C 0.549 175.893 175.328 0.028 0.000 1.004 181 H CA -0.891 55.169 56.048 0.019 0.000 1.257 181 H CB 1.542 31.304 29.762 0.000 0.000 1.552 181 H HN 0.457 nan 8.280 nan 0.000 0.522 182 L N 2.869 124.151 121.223 0.098 0.000 2.081 182 L HA -0.200 4.551 4.340 0.685 0.000 0.212 182 L C 2.360 179.254 176.870 0.039 0.000 1.080 182 L CA 2.423 57.288 54.840 0.040 0.000 0.754 182 L CB -0.554 41.508 42.059 0.004 0.000 0.893 182 L HN 0.800 nan 8.230 nan 0.000 0.433 183 K N -1.248 119.186 120.400 0.057 0.000 2.283 183 K HA -0.087 4.644 4.320 0.685 0.000 0.202 183 K C 1.791 178.415 176.600 0.040 0.000 1.048 183 K CA 1.554 57.861 56.287 0.035 0.000 0.948 183 K CB -0.891 31.624 32.500 0.025 0.000 0.742 183 K HN 0.519 nan 8.250 nan 0.000 0.458 184 N N -0.045 118.699 118.700 0.073 0.000 2.278 184 N HA -0.067 5.084 4.740 0.685 0.000 0.181 184 N C 1.772 177.337 175.510 0.091 0.000 1.023 184 N CA 2.067 55.160 53.050 0.072 0.000 0.862 184 N CB 0.488 39.032 38.487 0.095 0.000 1.003 184 N HN 0.581 nan 8.380 nan 0.000 0.431 185 S N -2.507 113.267 115.700 0.123 0.000 2.687 185 S HA 0.370 5.251 4.470 0.685 0.000 0.247 185 S C 1.171 175.821 174.600 0.084 0.000 1.050 185 S CA 0.395 58.696 58.200 0.167 0.000 1.063 185 S CB 0.942 64.316 63.200 0.290 0.000 1.039 185 S HN 0.344 nan 8.310 nan 0.000 0.580 186 G N 0.545 109.323 108.800 -0.036 0.000 2.143 186 G HA2 -0.241 4.130 3.960 0.685 0.000 0.248 186 G HA3 -0.241 4.130 3.960 0.685 0.000 0.248 186 G C -0.313 174.243 174.900 -0.574 0.000 0.991 186 G CA 0.450 45.391 45.100 -0.264 0.000 0.689 186 G HN 0.579 nan 8.290 nan 0.000 0.522 187 Y N -0.717 119.589 120.300 0.009 0.000 2.499 187 Y HA 0.722 5.682 4.550 0.683 0.000 0.347 187 Y C 0.122 176.012 175.900 -0.017 0.000 0.987 187 Y CA -1.272 56.824 58.100 -0.006 0.000 1.044 187 Y CB 2.197 40.654 38.460 -0.005 0.000 1.245 187 Y HN 0.141 nan 8.280 nan 0.000 0.461 188 E N 0.832 121.102 120.200 0.115 0.000 2.272 188 E HA 0.702 5.463 4.350 0.685 0.000 0.269 188 E C -0.421 176.192 176.600 0.023 0.000 0.877 188 E CA -0.130 56.291 56.400 0.034 0.000 0.755 188 E CB 1.862 31.567 29.700 0.008 0.000 1.192 188 E HN 0.914 nan 8.360 nan 0.000 0.422 189 G N 3.550 112.327 108.800 -0.037 0.000 2.497 189 G HA2 -0.029 4.342 3.960 0.685 0.000 0.686 189 G HA3 -0.029 4.342 3.960 0.685 0.000 0.686 189 G C -2.822 172.059 174.900 -0.032 0.000 1.288 189 G CA -0.533 44.551 45.100 -0.028 0.000 0.899 189 G HN 0.532 nan 8.290 nan 0.000 0.608 190 P HA 0.370 nan 4.420 nan 0.000 0.272 190 P C 0.962 178.238 177.300 -0.041 0.000 1.240 190 P CA 0.749 63.850 63.100 0.002 0.000 0.791 190 P CB 1.061 32.787 31.700 0.043 0.000 0.978 191 G N 0.543 109.316 108.800 -0.045 0.000 2.548 191 G HA2 0.123 4.494 3.960 0.685 0.000 0.221 191 G HA3 0.123 4.494 3.960 0.685 0.000 0.221 191 G C 1.570 176.445 174.900 -0.043 0.000 1.796 191 G CA 0.557 45.629 45.100 -0.046 0.000 0.889 191 G HN 0.545 nan 8.290 nan 0.000 0.599 192 G N 0.529 109.297 108.800 -0.054 0.000 2.509 192 G HA2 0.192 4.563 3.960 0.685 0.000 0.218 192 G HA3 0.192 4.563 3.960 0.685 0.000 0.218 192 G C 1.518 176.378 174.900 -0.067 0.000 1.124 192 G CA 1.393 46.460 45.100 -0.054 0.000 0.776 192 G HN 0.768 nan 8.290 nan 0.000 0.547 193 A N -0.112 122.647 122.820 -0.103 0.000 2.307 193 A HA 0.743 5.474 4.320 0.685 0.000 0.218 193 A C 1.417 179.022 177.584 0.034 0.000 1.228 193 A CA 0.627 52.591 52.037 -0.122 0.000 0.857 193 A CB -0.188 18.552 19.000 -0.434 0.000 0.897 193 A HN 0.617 nan 8.150 nan 0.000 0.495 194 A N 0.406 123.240 122.820 0.023 0.000 2.445 194 A HA 0.472 5.203 4.320 0.685 0.000 0.242 194 A C 0.174 177.793 177.584 0.060 0.000 1.075 194 A CA -0.082 51.981 52.037 0.045 0.000 0.777 194 A CB 0.063 19.067 19.000 0.006 0.000 1.013 194 A HN 0.381 nan 8.150 nan 0.000 0.493 195 N N -0.100 118.638 118.700 0.062 0.000 2.229 195 N HA 0.367 5.518 4.740 0.685 0.000 0.298 195 N C -0.819 174.719 175.510 0.046 0.000 1.114 195 N CA -0.529 52.556 53.050 0.059 0.000 0.776 195 N CB 1.593 40.119 38.487 0.064 0.000 1.501 195 N HN 0.637 nan 8.380 nan 0.000 0.474 196 N N 0.385 119.119 118.700 0.056 0.000 2.365 196 N HA 0.160 5.311 4.740 0.685 0.000 0.257 196 N C -1.479 174.077 175.510 0.076 0.000 1.287 196 N CA -0.150 52.938 53.050 0.062 0.000 0.882 196 N CB 0.209 38.737 38.487 0.069 0.000 1.250 196 N HN 0.079 nan 8.380 nan 0.000 0.507 197 V N 1.104 121.065 119.914 0.077 0.000 2.540 197 V HA 0.425 4.956 4.120 0.685 0.000 0.302 197 V C -0.865 175.301 176.094 0.119 0.000 1.035 197 V CA -0.995 61.371 62.300 0.110 0.000 0.873 197 V CB 1.693 33.579 31.823 0.105 0.000 0.992 197 V HN 0.203 nan 8.190 nan 0.000 0.428 198 F N 5.261 125.222 119.950 0.018 0.000 2.438 198 F HA 0.557 5.493 4.527 0.682 0.000 0.360 198 F C 0.712 176.612 175.800 0.167 0.000 1.118 198 F CA 0.393 58.383 58.000 -0.017 0.000 1.164 198 F CB 0.633 39.518 39.000 -0.192 0.000 1.131 198 F HN 0.730 nan 8.300 nan 0.000 0.527 199 T N 1.219 115.804 114.554 0.052 0.000 2.696 199 T HA 0.238 4.999 4.350 0.685 0.000 0.291 199 T C 0.137 174.945 174.700 0.180 0.000 1.095 199 T CA -0.850 61.417 62.100 0.278 0.000 1.026 199 T CB 1.256 70.207 68.868 0.139 0.000 1.390 199 T HN 0.464 nan 8.240 nan 0.000 0.513 200 N N -0.158 118.670 118.700 0.213 0.000 2.322 200 N HA 0.008 5.159 4.740 0.685 0.000 0.216 200 N C 0.956 176.453 175.510 -0.021 0.000 1.144 200 N CA 0.245 53.309 53.050 0.024 0.000 0.830 200 N CB -0.418 38.143 38.487 0.123 0.000 1.034 200 N HN 0.959 nan 8.380 nan 0.000 0.484 201 E N -0.407 119.749 120.200 -0.073 0.000 2.265 201 E HA -0.222 4.540 4.350 0.685 0.000 0.196 201 E C 1.322 177.814 176.600 -0.180 0.000 0.996 201 E CA 0.403 56.737 56.400 -0.109 0.000 0.832 201 E CB -0.528 29.106 29.700 -0.110 0.000 0.756 201 E HN 0.314 nan 8.360 nan 0.000 0.491 202 F N 1.288 120.964 119.950 -0.456 0.000 2.126 202 F HA -0.238 4.702 4.527 0.688 0.000 0.299 202 F C 1.457 176.939 175.800 -0.530 0.000 1.096 202 F CA 1.656 59.316 58.000 -0.567 0.000 1.255 202 F CB -0.240 38.258 39.000 -0.837 0.000 0.997 202 F HN -0.036 nan 8.300 nan 0.000 0.479 203 Y N 0.028 120.231 120.300 -0.162 0.000 2.220 203 Y HA -0.101 4.859 4.550 0.683 0.000 0.291 203 Y C 2.350 178.136 175.900 -0.191 0.000 1.129 203 Y CA 1.302 59.273 58.100 -0.214 0.000 1.161 203 Y CB -1.067 37.328 38.460 -0.109 0.000 0.997 203 Y HN 0.019 nan 8.280 nan 0.000 0.522 204 L N -0.054 121.162 121.223 -0.011 0.000 2.042 204 L HA -0.265 4.486 4.340 0.685 0.000 0.210 204 L C 2.073 178.889 176.870 -0.089 0.000 1.076 204 L CA 1.372 56.186 54.840 -0.044 0.000 0.749 204 L CB -0.576 41.456 42.059 -0.044 0.000 0.893 204 L HN 0.246 nan 8.230 nan 0.000 0.432 205 N N 0.050 118.652 118.700 -0.163 0.000 2.084 205 N HA -0.148 5.003 4.740 0.685 0.000 0.190 205 N C 1.960 177.567 175.510 0.163 0.000 1.030 205 N CA 1.177 54.154 53.050 -0.123 0.000 0.849 205 N CB -0.441 37.875 38.487 -0.285 0.000 1.012 205 N HN 0.243 nan 8.380 nan 0.000 0.423 206 L N 0.579 121.774 121.223 -0.046 0.000 2.013 206 L HA -0.175 4.576 4.340 0.685 0.000 0.212 206 L C 2.125 179.059 176.870 0.107 0.000 1.073 206 L CA 1.139 55.937 54.840 -0.070 0.000 0.753 206 L CB -0.384 41.391 42.059 -0.473 0.000 0.890 206 L HN 0.162 nan 8.230 nan 0.000 0.432 207 L N -0.946 120.280 121.223 0.005 0.000 2.179 207 L HA -0.087 4.664 4.340 0.685 0.000 0.208 207 L C 1.804 178.688 176.870 0.023 0.000 1.096 207 L CA 0.659 55.498 54.840 -0.001 0.000 0.779 207 L CB -0.285 41.759 42.059 -0.025 0.000 0.922 207 L HN 0.341 nan 8.230 nan 0.000 0.443 208 N N -1.627 117.078 118.700 0.009 0.000 2.348 208 N HA 0.050 5.202 4.740 0.685 0.000 0.183 208 N C 0.404 175.849 175.510 -0.109 0.000 1.094 208 N CA 0.221 53.247 53.050 -0.040 0.000 0.885 208 N CB 0.488 38.946 38.487 -0.048 0.000 1.065 208 N HN 0.157 nan 8.380 nan 0.000 0.472 209 E N 1.045 121.115 120.200 -0.217 0.000 2.374 209 E HA 0.048 4.809 4.350 0.685 0.000 0.260 209 E C -0.583 175.671 176.600 -0.577 0.000 1.101 209 E CA -0.105 55.968 56.400 -0.546 0.000 0.907 209 E CB 0.901 29.910 29.700 -1.153 0.000 1.014 209 E HN -0.000 nan 8.360 nan 0.000 0.427 210 D N 1.792 121.913 120.400 -0.465 0.000 2.441 210 D HA 0.119 5.170 4.640 0.685 0.000 0.221 210 D C -1.084 175.093 176.300 -0.206 0.000 1.156 210 D CA -0.379 53.488 54.000 -0.221 0.000 0.896 210 D CB -0.083 40.650 40.800 -0.112 0.000 1.028 210 D HN 0.187 nan 8.370 nan 0.000 0.509 211 W N 4.214 125.609 121.300 0.158 0.000 2.365 211 W HA 0.353 5.428 4.660 0.692 0.000 0.316 211 W C 0.529 177.239 176.519 0.319 0.000 1.164 211 W CA -0.889 56.604 57.345 0.247 0.000 1.204 211 W CB 1.079 30.697 29.460 0.263 0.000 1.213 211 W HN -0.085 nan 8.180 nan 0.000 0.539 212 K N 4.028 124.743 120.400 0.525 0.000 2.376 212 K HA 0.349 5.080 4.320 0.685 0.000 0.257 212 K C -1.151 175.465 176.600 0.027 0.000 0.939 212 K CA -1.340 55.102 56.287 0.259 0.000 0.809 212 K CB 2.072 34.642 32.500 0.117 0.000 1.121 212 K HN 0.376 nan 8.250 nan 0.000 0.425 213 L N 3.332 124.303 121.223 -0.420 0.000 2.407 213 L HA 0.158 4.910 4.340 0.685 0.000 0.282 213 L C -0.221 176.384 176.870 -0.442 0.000 1.110 213 L CA 0.811 55.079 54.840 -0.953 0.000 0.863 213 L CB -0.109 41.121 42.059 -1.382 0.000 1.207 213 L HN 0.513 nan 8.230 nan 0.000 0.454 214 E N 4.025 124.031 120.200 -0.323 0.000 2.320 214 E HA 0.452 5.213 4.350 0.685 0.000 0.264 214 E C -0.985 175.521 176.600 -0.156 0.000 0.923 214 E CA -1.153 55.144 56.400 -0.172 0.000 0.796 214 E CB 1.979 31.629 29.700 -0.084 0.000 1.262 214 E HN 0.391 nan 8.360 nan 0.000 0.428 215 K N 1.706 122.041 120.400 -0.109 0.000 2.185 215 K HA 0.203 4.934 4.320 0.685 0.000 0.269 215 K C -0.292 176.266 176.600 -0.069 0.000 0.987 215 K CA -0.554 55.678 56.287 -0.092 0.000 0.865 215 K CB 0.821 33.270 32.500 -0.085 0.000 1.090 215 K HN 0.452 nan 8.250 nan 0.000 0.450 216 N N 0.660 119.317 118.700 -0.071 0.000 2.418 216 N HA 0.070 5.221 4.740 0.685 0.000 0.283 216 N C 0.067 175.536 175.510 -0.068 0.000 1.267 216 N CA -0.287 52.727 53.050 -0.060 0.000 0.975 216 N CB 0.377 38.831 38.487 -0.056 0.000 1.167 216 N HN 0.313 nan 8.380 nan 0.000 0.581 217 D N -1.414 118.951 120.400 -0.058 0.000 2.371 217 D HA 0.066 5.117 4.640 0.685 0.000 0.221 217 D C 0.750 177.011 176.300 -0.065 0.000 0.986 217 D CA 0.649 54.617 54.000 -0.053 0.000 0.899 217 D CB -0.308 40.469 40.800 -0.038 0.000 0.902 217 D HN 0.665 nan 8.370 nan 0.000 0.530 218 A N 0.384 123.147 122.820 -0.094 0.000 2.345 218 A HA 0.094 4.826 4.320 0.685 0.000 0.225 218 A C 0.921 178.435 177.584 -0.117 0.000 1.243 218 A CA -0.000 51.970 52.037 -0.111 0.000 0.875 218 A CB -0.241 18.665 19.000 -0.155 0.000 0.929 218 A HN 0.113 nan 8.150 nan 0.000 0.502 219 N N -0.260 118.378 118.700 -0.103 0.000 2.776 219 N HA -0.135 5.016 4.740 0.685 0.000 0.250 219 N C -1.111 174.331 175.510 -0.112 0.000 1.112 219 N CA 0.945 53.939 53.050 -0.093 0.000 0.733 219 N CB -1.654 36.790 38.487 -0.072 0.000 1.097 219 N HN 0.559 nan 8.380 nan 0.000 0.558 220 N N 0.894 119.499 118.700 -0.159 0.000 2.417 220 N HA 0.226 5.377 4.740 0.685 0.000 0.300 220 N C -0.527 174.919 175.510 -0.107 0.000 1.102 220 N CA -0.328 52.620 53.050 -0.171 0.000 0.886 220 N CB 0.887 39.141 38.487 -0.389 0.000 1.203 220 N HN 0.232 nan 8.380 nan 0.000 0.496 221 E N 1.074 121.239 120.200 -0.057 0.000 2.338 221 E HA 0.122 4.883 4.350 0.685 0.000 0.272 221 E C -0.169 176.435 176.600 0.007 0.000 1.029 221 E CA -0.164 56.183 56.400 -0.088 0.000 0.872 221 E CB 0.814 30.421 29.700 -0.156 0.000 1.015 221 E HN 0.493 nan 8.360 nan 0.000 0.417 222 Q N 1.634 121.384 119.800 -0.085 0.000 2.511 222 Q HA 0.403 5.155 4.340 0.685 0.000 0.289 222 Q C -1.477 174.415 176.000 -0.180 0.000 1.021 222 Q CA -1.047 54.743 55.803 -0.021 0.000 0.785 222 Q CB 1.002 29.848 28.738 0.180 0.000 1.472 222 Q HN 0.403 nan 8.270 nan 0.000 0.411 223 W N 1.404 122.673 121.300 -0.052 0.000 2.361 223 W HA 0.441 5.509 4.660 0.681 0.000 0.309 223 W C -0.735 175.915 176.519 0.219 0.000 1.122 223 W CA 0.167 57.489 57.345 -0.039 0.000 1.208 223 W CB 1.255 30.510 29.460 -0.341 0.000 1.246 223 W HN 0.452 nan 8.180 nan 0.000 0.490 224 D N 1.435 122.146 120.400 0.518 0.000 2.457 224 D HA 0.399 5.450 4.640 0.685 0.000 0.240 224 D C -0.446 176.093 176.300 0.398 0.000 1.041 224 D CA -0.489 53.779 54.000 0.447 0.000 0.861 224 D CB 2.047 42.964 40.800 0.195 0.000 1.394 224 D HN 0.234 nan 8.370 nan 0.000 0.473 225 S N 0.124 115.922 115.700 0.163 0.000 2.607 225 S HA 0.397 5.278 4.470 0.685 0.000 0.303 225 S C 0.672 175.213 174.600 -0.097 0.000 1.086 225 S CA -0.674 57.435 58.200 -0.151 0.000 0.995 225 S CB 2.302 65.146 63.200 -0.594 0.000 1.084 225 S HN 0.146 nan 8.310 nan 0.000 0.507 226 K N 1.254 121.583 120.400 -0.117 0.000 2.280 226 K HA 0.063 4.794 4.320 0.685 0.000 0.202 226 K C 1.800 178.324 176.600 -0.127 0.000 1.047 226 K CA 1.342 57.572 56.287 -0.094 0.000 0.942 226 K CB -0.391 32.062 32.500 -0.078 0.000 0.739 226 K HN 0.534 nan 8.250 nan 0.000 0.457 227 S N -0.427 115.169 115.700 -0.173 0.000 2.555 227 S HA 0.061 4.942 4.470 0.685 0.000 0.230 227 S C 1.327 175.681 174.600 -0.410 0.000 0.978 227 S CA 0.804 58.849 58.200 -0.258 0.000 0.934 227 S CB 0.029 63.088 63.200 -0.234 0.000 0.766 227 S HN 0.592 nan 8.310 nan 0.000 0.533 228 G N 0.104 108.729 108.800 -0.291 0.000 2.159 228 G HA2 -0.239 4.132 3.960 0.685 0.000 0.227 228 G HA3 -0.239 4.132 3.960 0.685 0.000 0.227 228 G C -0.118 174.655 174.900 -0.210 0.000 0.986 228 G CA -0.311 44.644 45.100 -0.242 0.000 0.651 228 G HN 0.443 nan 8.290 nan 0.000 0.523 229 Y N -0.248 120.074 120.300 0.035 0.000 2.298 229 Y HA 0.788 5.749 4.550 0.685 0.000 0.329 229 Y C 0.825 176.924 175.900 0.332 0.000 1.293 229 Y CA -0.689 57.506 58.100 0.158 0.000 1.388 229 Y CB 0.853 39.425 38.460 0.187 0.000 1.309 229 Y HN 0.193 nan 8.280 nan 0.000 0.544 230 M N 3.027 122.944 119.600 0.527 0.000 2.484 230 M HA 0.485 5.376 4.480 0.685 0.000 0.289 230 M C -2.022 174.397 176.300 0.199 0.000 1.206 230 M CA -0.672 54.861 55.300 0.388 0.000 0.892 230 M CB 2.133 34.857 32.600 0.207 0.000 1.712 230 M HN 0.633 nan 8.290 nan 0.000 0.462 231 M N 4.542 124.164 119.600 0.037 0.000 2.457 231 M HA 0.502 5.393 4.480 0.685 0.000 0.300 231 M C -0.841 175.467 176.300 0.013 0.000 1.141 231 M CA -0.602 54.637 55.300 -0.102 0.000 0.901 231 M CB 1.997 34.314 32.600 -0.472 0.000 1.687 231 M HN 0.639 nan 8.290 nan 0.000 0.449 232 L N 3.129 124.329 121.223 -0.038 0.000 2.464 232 L HA 0.155 4.907 4.340 0.685 0.000 0.264 232 L C -1.231 175.708 176.870 0.114 0.000 1.199 232 L CA -1.384 53.403 54.840 -0.088 0.000 0.818 232 L CB 0.016 41.944 42.059 -0.218 0.000 1.102 232 L HN 0.441 nan 8.230 nan 0.000 0.473 233 P HA -0.183 nan 4.420 nan 0.000 0.216 233 P C 1.461 178.885 177.300 0.207 0.000 1.150 233 P CA 1.626 64.894 63.100 0.280 0.000 0.843 233 P CB -0.045 31.774 31.700 0.199 0.000 0.787 234 T N -4.019 110.616 114.554 0.135 0.000 2.867 234 T HA -0.121 4.640 4.350 0.685 0.000 0.268 234 T C 1.441 176.221 174.700 0.133 0.000 1.057 234 T CA 1.195 63.389 62.100 0.157 0.000 1.136 234 T CB -0.932 68.040 68.868 0.173 0.000 0.874 234 T HN 0.037 nan 8.240 nan 0.000 0.466 235 D N 0.466 120.944 120.400 0.131 0.000 2.084 235 D HA -0.063 4.988 4.640 0.685 0.000 0.196 235 D C 1.717 177.973 176.300 -0.073 0.000 0.985 235 D CA 1.121 55.201 54.000 0.133 0.000 0.826 235 D CB -0.572 40.334 40.800 0.176 0.000 0.978 235 D HN 0.455 nan 8.370 nan 0.000 0.456 236 Y N 1.858 121.991 120.300 -0.280 0.000 2.333 236 Y HA -0.228 4.731 4.550 0.682 0.000 0.290 236 Y C 2.446 178.169 175.900 -0.294 0.000 1.144 236 Y CA 1.553 59.341 58.100 -0.520 0.000 1.228 236 Y CB -0.150 37.752 38.460 -0.930 0.000 0.985 236 Y HN -0.040 nan 8.280 nan 0.000 0.542 237 S N -0.365 115.335 115.700 -0.000 0.000 2.442 237 S HA -0.197 4.684 4.470 0.685 0.000 0.236 237 S C 1.795 176.417 174.600 0.037 0.000 1.007 237 S CA 1.394 59.631 58.200 0.061 0.000 0.965 237 S CB -0.952 62.357 63.200 0.181 0.000 0.773 237 S HN 0.559 nan 8.310 nan 0.000 0.504 238 L N 1.019 122.200 121.223 -0.069 0.000 2.362 238 L HA 0.132 4.884 4.340 0.685 0.000 0.219 238 L C 2.252 179.077 176.870 -0.075 0.000 1.134 238 L CA 1.087 55.894 54.840 -0.055 0.000 0.807 238 L CB -0.666 41.313 42.059 -0.133 0.000 0.927 238 L HN 0.559 nan 8.230 nan 0.000 0.447 239 I N -5.008 115.397 120.570 -0.276 0.000 4.057 239 I HA 0.034 4.615 4.170 0.685 0.000 0.334 239 I C 1.858 177.812 176.117 -0.272 0.000 1.308 239 I CA 0.193 61.305 61.300 -0.315 0.000 1.125 239 I CB 0.056 37.763 38.000 -0.487 0.000 1.034 239 I HN 0.116 nan 8.210 nan 0.000 0.401 240 Q N 1.276 120.948 119.800 -0.213 0.000 2.250 240 Q HA 0.069 4.820 4.340 0.685 0.000 0.200 240 Q C 0.510 176.503 176.000 -0.011 0.000 0.941 240 Q CA 0.553 56.303 55.803 -0.088 0.000 0.872 240 Q CB 0.300 29.033 28.738 -0.008 0.000 0.965 240 Q HN 0.524 nan 8.270 nan 0.000 0.480 241 D N 1.005 121.425 120.400 0.033 0.000 2.277 241 D HA 0.042 5.093 4.640 0.685 0.000 0.249 241 D C -1.777 174.516 176.300 -0.011 0.000 1.134 241 D CA -2.040 51.969 54.000 0.016 0.000 0.863 241 D CB 1.723 42.538 40.800 0.024 0.000 1.143 241 D HN -0.068 nan 8.370 nan 0.000 0.458 242 P HA -0.101 nan 4.420 nan 0.000 0.221 242 P C 0.883 178.157 177.300 -0.044 0.000 1.150 242 P CA 0.903 63.980 63.100 -0.038 0.000 0.800 242 P CB 0.573 32.250 31.700 -0.038 0.000 0.787 243 K N -1.064 119.284 120.400 -0.086 0.000 2.031 243 K HA -0.105 4.626 4.320 0.685 0.000 0.205 243 K C 2.369 178.967 176.600 -0.003 0.000 1.049 243 K CA 1.213 57.445 56.287 -0.091 0.000 0.939 243 K CB -0.582 31.814 32.500 -0.175 0.000 0.717 243 K HN 0.083 nan 8.250 nan 0.000 0.438 244 Y N 1.249 121.533 120.300 -0.027 0.000 2.224 244 Y HA -0.180 4.779 4.550 0.681 0.000 0.289 244 Y C 2.198 178.065 175.900 -0.055 0.000 1.146 244 Y CA 0.392 58.476 58.100 -0.027 0.000 1.182 244 Y CB -0.754 37.702 38.460 -0.006 0.000 0.983 244 Y HN 0.002 nan 8.280 nan 0.000 0.524 245 L N -0.470 120.808 121.223 0.091 0.000 2.042 245 L HA -0.207 4.544 4.340 0.685 0.000 0.210 245 L C 2.280 179.130 176.870 -0.033 0.000 1.076 245 L CA 1.903 56.742 54.840 -0.002 0.000 0.749 245 L CB -1.032 41.005 42.059 -0.037 0.000 0.893 245 L HN 0.028 nan 8.230 nan 0.000 0.432 246 S N -0.307 115.371 115.700 -0.036 0.000 2.383 246 S HA -0.159 4.722 4.470 0.685 0.000 0.229 246 S C 1.925 176.450 174.600 -0.125 0.000 1.030 246 S CA 1.892 60.051 58.200 -0.069 0.000 1.002 246 S CB -0.494 62.670 63.200 -0.061 0.000 0.829 246 S HN 0.521 nan 8.310 nan 0.000 0.467 247 I N 0.814 121.305 120.570 -0.131 0.000 2.353 247 I HA -0.091 4.490 4.170 0.685 0.000 0.248 247 I C 2.152 178.035 176.117 -0.390 0.000 1.119 247 I CA 0.568 61.686 61.300 -0.302 0.000 1.417 247 I CB -0.489 37.383 38.000 -0.214 0.000 1.078 247 I HN 0.109 nan 8.210 nan 0.000 0.421 248 V N 1.262 121.089 119.914 -0.145 0.000 2.282 248 V HA -0.340 4.191 4.120 0.685 0.000 0.249 248 V C 2.476 178.503 176.094 -0.112 0.000 1.057 248 V CA 2.013 64.288 62.300 -0.041 0.000 1.032 248 V CB -0.740 31.117 31.823 0.058 0.000 0.645 248 V HN 0.401 nan 8.190 nan 0.000 0.447 249 K N -0.374 119.960 120.400 -0.109 0.000 2.097 249 K HA -0.245 4.486 4.320 0.685 0.000 0.206 249 K C 2.243 178.770 176.600 -0.122 0.000 1.049 249 K CA 1.765 57.997 56.287 -0.091 0.000 0.933 249 K CB -0.207 32.247 32.500 -0.076 0.000 0.717 249 K HN 0.592 nan 8.250 nan 0.000 0.442 250 E N 0.111 120.186 120.200 -0.209 0.000 2.051 250 E HA -0.213 4.548 4.350 0.685 0.000 0.192 250 E C 1.667 178.178 176.600 -0.148 0.000 0.991 250 E CA 1.334 57.604 56.400 -0.217 0.000 0.799 250 E CB -0.009 29.483 29.700 -0.345 0.000 0.748 250 E HN 0.299 nan 8.360 nan 0.000 0.449 251 Y N -0.059 120.089 120.300 -0.255 0.000 2.314 251 Y HA 0.050 5.010 4.550 0.683 0.000 0.293 251 Y C 2.237 177.977 175.900 -0.266 0.000 1.129 251 Y CA 0.654 58.530 58.100 -0.373 0.000 1.201 251 Y CB -0.873 36.979 38.460 -1.013 0.000 0.999 251 Y HN 0.150 nan 8.280 nan 0.000 0.541 252 A N 0.013 122.808 122.820 -0.043 0.000 2.070 252 A HA -0.191 4.541 4.320 0.685 0.000 0.220 252 A C 1.574 179.172 177.584 0.024 0.000 1.159 252 A CA 1.847 53.908 52.037 0.039 0.000 0.656 252 A CB -0.741 18.282 19.000 0.038 0.000 0.800 252 A HN 0.537 nan 8.150 nan 0.000 0.453 253 N N -0.885 117.821 118.700 0.010 0.000 2.187 253 N HA 0.122 5.273 4.740 0.685 0.000 0.212 253 N C -0.839 174.686 175.510 0.026 0.000 1.152 253 N CA 0.125 53.181 53.050 0.010 0.000 0.872 253 N CB 0.773 39.255 38.487 -0.009 0.000 1.025 253 N HN 0.223 nan 8.380 nan 0.000 0.514 254 D N 0.206 120.643 120.400 0.061 0.000 2.351 254 D HA 0.095 5.146 4.640 0.685 0.000 0.235 254 D C 0.357 176.731 176.300 0.122 0.000 1.331 254 D CA -0.105 53.941 54.000 0.077 0.000 0.959 254 D CB 0.584 41.437 40.800 0.087 0.000 1.432 254 D HN -0.031 nan 8.370 nan 0.000 0.544 255 Q N 0.984 120.819 119.800 0.057 0.000 2.096 255 Q HA -0.174 4.577 4.340 0.685 0.000 0.204 255 Q C 0.913 176.886 176.000 -0.045 0.000 0.982 255 Q CA 1.654 57.467 55.803 0.018 0.000 0.850 255 Q CB 0.213 28.873 28.738 -0.130 0.000 0.901 255 Q HN 0.435 nan 8.270 nan 0.000 0.422 256 D N 0.530 120.897 120.400 -0.056 0.000 2.117 256 D HA -0.180 4.872 4.640 0.685 0.000 0.198 256 D C 1.803 178.158 176.300 0.093 0.000 0.982 256 D CA 1.169 55.151 54.000 -0.030 0.000 0.828 256 D CB 0.087 40.877 40.800 -0.017 0.000 0.967 256 D HN -0.067 nan 8.370 nan 0.000 0.464 257 K N -0.496 119.985 120.400 0.136 0.000 2.057 257 K HA -0.115 4.616 4.320 0.685 0.000 0.207 257 K C 1.925 178.662 176.600 0.228 0.000 1.049 257 K CA 1.006 57.409 56.287 0.194 0.000 0.931 257 K CB -0.890 31.747 32.500 0.227 0.000 0.714 257 K HN 0.214 nan 8.250 nan 0.000 0.440 258 F N 0.233 120.232 119.950 0.082 0.000 2.095 258 F HA -0.136 4.799 4.527 0.681 0.000 0.298 258 F C 1.613 177.486 175.800 0.121 0.000 1.104 258 F CA 1.365 59.246 58.000 -0.197 0.000 1.232 258 F CB -0.612 38.288 39.000 -0.168 0.000 0.987 258 F HN 0.001 nan 8.300 nan 0.000 0.475 259 F N 1.316 121.064 119.950 -0.337 0.000 2.095 259 F HA -0.162 4.777 4.527 0.687 0.000 0.298 259 F C 2.428 178.100 175.800 -0.212 0.000 1.104 259 F CA 1.709 59.498 58.000 -0.352 0.000 1.232 259 F CB -1.104 37.819 39.000 -0.128 0.000 0.987 259 F HN -0.016 nan 8.300 nan 0.000 0.475 260 K N -0.267 120.185 120.400 0.087 0.000 2.057 260 K HA -0.167 4.564 4.320 0.685 0.000 0.207 260 K C 1.718 178.322 176.600 0.007 0.000 1.049 260 K CA 1.632 57.946 56.287 0.046 0.000 0.931 260 K CB -0.286 32.254 32.500 0.067 0.000 0.714 260 K HN 0.133 nan 8.250 nan 0.000 0.440 261 D N 0.308 120.712 120.400 0.006 0.000 2.117 261 D HA -0.137 4.914 4.640 0.685 0.000 0.198 261 D C 1.598 177.868 176.300 -0.050 0.000 0.982 261 D CA 0.773 54.783 54.000 0.016 0.000 0.828 261 D CB -0.245 40.629 40.800 0.123 0.000 0.967 261 D HN 0.059 nan 8.370 nan 0.000 0.464 262 F N 1.232 121.003 119.950 -0.298 0.000 2.126 262 F HA -0.231 4.707 4.527 0.686 0.000 0.299 262 F C 2.535 178.236 175.800 -0.166 0.000 1.096 262 F CA 1.563 59.390 58.000 -0.288 0.000 1.255 262 F CB -0.295 38.345 39.000 -0.601 0.000 0.997 262 F HN -0.132 nan 8.300 nan 0.000 0.479 263 S N 0.023 115.688 115.700 -0.059 0.000 2.359 263 S HA -0.241 4.640 4.470 0.685 0.000 0.224 263 S C 2.141 176.694 174.600 -0.077 0.000 1.035 263 S CA 1.762 59.933 58.200 -0.049 0.000 1.018 263 S CB -0.384 62.798 63.200 -0.030 0.000 0.876 263 S HN 0.477 nan 8.310 nan 0.000 0.448 264 K N 0.679 121.035 120.400 -0.074 0.000 2.026 264 K HA -0.025 4.706 4.320 0.685 0.000 0.208 264 K C 2.450 178.994 176.600 -0.093 0.000 1.048 264 K CA 1.285 57.532 56.287 -0.066 0.000 0.929 264 K CB -0.436 32.041 32.500 -0.038 0.000 0.713 264 K HN 0.451 nan 8.250 nan 0.000 0.439 265 A N 0.754 123.495 122.820 -0.132 0.000 1.930 265 A HA -0.150 4.581 4.320 0.685 0.000 0.217 265 A C 1.961 179.452 177.584 -0.155 0.000 1.175 265 A CA 1.056 53.011 52.037 -0.136 0.000 0.627 265 A CB -0.548 18.364 19.000 -0.147 0.000 0.815 265 A HN 0.294 nan 8.150 nan 0.000 0.443 266 F N 0.605 120.262 119.950 -0.487 0.000 2.163 266 F HA -0.053 4.883 4.527 0.680 0.000 0.297 266 F C 2.195 177.895 175.800 -0.168 0.000 1.094 266 F CA 1.713 59.455 58.000 -0.430 0.000 1.290 266 F CB -0.301 38.266 39.000 -0.721 0.000 1.017 266 F HN 0.441 nan 8.300 nan 0.000 0.483 267 E N 0.359 120.497 120.200 -0.102 0.000 2.058 267 E HA -0.310 4.451 4.350 0.685 0.000 0.194 267 E C 2.364 178.872 176.600 -0.154 0.000 0.997 267 E CA 1.628 57.953 56.400 -0.123 0.000 0.801 267 E CB -0.261 29.392 29.700 -0.078 0.000 0.746 267 E HN 0.407 nan 8.360 nan 0.000 0.450 268 K N 0.312 120.636 120.400 -0.127 0.000 2.032 268 K HA -0.211 4.520 4.320 0.685 0.000 0.209 268 K C 2.348 178.868 176.600 -0.133 0.000 1.048 268 K CA 1.398 57.617 56.287 -0.114 0.000 0.927 268 K CB -0.278 32.178 32.500 -0.073 0.000 0.712 268 K HN 0.172 nan 8.250 nan 0.000 0.441 269 L N 1.189 122.347 121.223 -0.109 0.000 2.013 269 L HA -0.190 4.561 4.340 0.685 0.000 0.212 269 L C 1.949 178.750 176.870 -0.114 0.000 1.073 269 L CA 1.591 56.401 54.840 -0.051 0.000 0.753 269 L CB -0.465 41.603 42.059 0.015 0.000 0.890 269 L HN 0.200 nan 8.230 nan 0.000 0.432 270 L N -0.669 120.430 121.223 -0.207 0.000 2.291 270 L HA -0.089 4.662 4.340 0.685 0.000 0.214 270 L C 2.242 179.048 176.870 -0.107 0.000 1.120 270 L CA 1.415 56.159 54.840 -0.160 0.000 0.799 270 L CB -0.746 41.184 42.059 -0.214 0.000 0.925 270 L HN 0.404 nan 8.230 nan 0.000 0.446 271 E N -1.620 118.500 120.200 -0.133 0.000 2.476 271 E HA 0.023 4.784 4.350 0.685 0.000 0.199 271 E C -0.098 176.367 176.600 -0.224 0.000 1.021 271 E CA -0.317 56.037 56.400 -0.078 0.000 0.907 271 E CB 0.365 30.071 29.700 0.010 0.000 0.974 271 E HN 0.322 nan 8.360 nan 0.000 0.489 272 D N 0.687 120.828 120.400 -0.432 0.000 2.533 272 D HA 0.024 5.075 4.640 0.685 0.000 0.236 272 D C 1.199 176.864 176.300 -1.059 0.000 1.137 272 D CA 1.496 54.915 54.000 -0.970 0.000 0.867 272 D CB 1.078 41.001 40.800 -1.462 0.000 1.170 272 D HN 0.345 nan 8.370 nan 0.000 0.474 273 G N 2.014 110.284 108.800 -0.882 0.000 2.194 273 G HA2 -0.247 4.124 3.960 0.685 0.000 0.236 273 G HA3 -0.247 4.124 3.960 0.685 0.000 0.236 273 G C 0.415 175.218 174.900 -0.163 0.000 0.987 273 G CA -0.160 44.765 45.100 -0.292 0.000 0.635 273 G HN 0.516 nan 8.290 nan 0.000 0.520 274 I N 2.043 122.460 120.570 -0.256 0.000 2.359 274 I HA 0.406 4.988 4.170 0.685 0.000 0.294 274 I C 0.097 175.955 176.117 -0.430 0.000 0.987 274 I CA -0.581 60.491 61.300 -0.380 0.000 1.225 274 I CB 1.835 39.531 38.000 -0.506 0.000 1.366 274 I HN -0.035 nan 8.210 nan 0.000 0.466 275 T N 6.411 120.714 114.554 -0.419 0.000 2.744 275 T HA 0.422 5.183 4.350 0.685 0.000 0.291 275 T C -0.431 174.023 174.700 -0.409 0.000 0.957 275 T CA -0.175 61.753 62.100 -0.287 0.000 1.002 275 T CB 0.065 68.831 68.868 -0.169 0.000 0.919 275 T HN 0.112 nan 8.240 nan 0.000 0.468 276 F N 4.561 124.471 119.950 -0.068 0.000 2.391 276 F HA 0.375 5.311 4.527 0.683 0.000 0.359 276 F C -1.652 174.114 175.800 -0.057 0.000 1.122 276 F CA -2.556 55.401 58.000 -0.073 0.000 1.120 276 F CB 0.377 39.309 39.000 -0.113 0.000 1.142 276 F HN 0.355 nan 8.300 nan 0.000 0.483 277 P HA -0.006 nan 4.420 nan 0.000 0.267 277 P C 0.595 177.926 177.300 0.053 0.000 1.201 277 P CA -0.189 62.941 63.100 0.051 0.000 0.775 277 P CB 0.763 32.488 31.700 0.042 0.000 0.854 278 K N 1.597 122.013 120.400 0.027 0.000 2.283 278 K HA -0.109 4.622 4.320 0.685 0.000 0.202 278 K C 0.777 177.379 176.600 0.003 0.000 1.048 278 K CA 1.372 57.666 56.287 0.011 0.000 0.948 278 K CB -0.382 32.121 32.500 0.004 0.000 0.742 278 K HN 0.622 nan 8.250 nan 0.000 0.458 279 D N -0.128 120.279 120.400 0.011 0.000 2.358 279 D HA 0.090 5.141 4.640 0.685 0.000 0.224 279 D C 0.292 176.599 176.300 0.012 0.000 1.123 279 D CA -0.278 53.726 54.000 0.007 0.000 0.833 279 D CB -0.222 40.585 40.800 0.013 0.000 0.946 279 D HN -0.066 nan 8.370 nan 0.000 0.505 280 A N 1.447 124.278 122.820 0.017 0.000 2.448 280 A HA 0.417 5.148 4.320 0.685 0.000 0.239 280 A C -1.929 175.627 177.584 -0.046 0.000 1.080 280 A CA -0.803 51.243 52.037 0.016 0.000 0.779 280 A CB -0.393 18.648 19.000 0.068 0.000 1.026 280 A HN 0.118 nan 8.150 nan 0.000 0.499 281 P HA 0.185 nan 4.420 nan 0.000 0.270 281 P C -0.082 177.057 177.300 -0.268 0.000 1.223 281 P CA -0.186 62.843 63.100 -0.118 0.000 0.785 281 P CB 0.317 31.964 31.700 -0.089 0.000 0.923 282 S N 2.293 117.849 115.700 -0.239 0.000 2.584 282 S HA 0.200 5.082 4.470 0.685 0.000 0.270 282 S C -2.076 172.225 174.600 -0.498 0.000 1.346 282 S CA -0.612 57.409 58.200 -0.298 0.000 1.018 282 S CB -0.881 62.206 63.200 -0.188 0.000 0.899 282 S HN 0.406 nan 8.310 nan 0.000 0.542 283 P HA 0.130 nan 4.420 nan 0.000 0.266 283 P C -0.826 176.259 177.300 -0.359 0.000 1.195 283 P CA 0.073 62.864 63.100 -0.516 0.000 0.768 283 P CB 0.151 31.637 31.700 -0.356 0.000 0.838 284 F N 2.071 121.922 119.950 -0.165 0.000 2.385 284 F HA 0.392 5.330 4.527 0.685 0.000 0.336 284 F C 0.872 176.446 175.800 -0.376 0.000 1.100 284 F CA -0.546 57.317 58.000 -0.229 0.000 1.116 284 F CB 0.196 39.022 39.000 -0.291 0.000 1.166 284 F HN 0.086 nan 8.300 nan 0.000 0.511 285 I N 4.370 124.876 120.570 -0.106 0.000 2.390 285 I HA 0.241 4.822 4.170 0.685 0.000 0.283 285 I C -0.915 175.142 176.117 -0.100 0.000 1.016 285 I CA -0.532 60.689 61.300 -0.130 0.000 1.151 285 I CB 0.548 38.516 38.000 -0.053 0.000 1.293 285 I HN 0.269 nan 8.210 nan 0.000 0.458 286 F N 5.089 125.089 119.950 0.084 0.000 2.429 286 F HA 0.304 5.241 4.527 0.683 0.000 0.348 286 F C 0.945 176.562 175.800 -0.304 0.000 1.109 286 F CA -0.573 57.291 58.000 -0.226 0.000 1.232 286 F CB 0.475 39.057 39.000 -0.697 0.000 1.157 286 F HN 0.270 nan 8.300 nan 0.000 0.564 287 K N 1.366 121.717 120.400 -0.081 0.000 2.270 287 K HA 0.259 4.990 4.320 0.685 0.000 0.276 287 K C 0.365 176.852 176.600 -0.190 0.000 1.023 287 K CA -0.500 55.740 56.287 -0.078 0.000 0.955 287 K CB 0.508 33.010 32.500 0.004 0.000 0.975 287 K HN 0.756 nan 8.250 nan 0.000 0.471 288 T N -0.600 113.947 114.554 -0.010 0.000 2.813 288 T HA 0.102 4.863 4.350 0.685 0.000 0.297 288 T C 1.605 176.386 174.700 0.134 0.000 1.036 288 T CA -0.616 61.568 62.100 0.140 0.000 1.044 288 T CB 0.449 69.406 68.868 0.149 0.000 0.993 288 T HN 0.476 nan 8.240 nan 0.000 0.535 289 L N 0.146 121.487 121.223 0.195 0.000 2.043 289 L HA -0.123 4.628 4.340 0.685 0.000 0.212 289 L C 3.067 179.989 176.870 0.087 0.000 1.075 289 L CA 2.102 57.018 54.840 0.126 0.000 0.752 289 L CB -0.709 41.417 42.059 0.112 0.000 0.891 289 L HN 0.908 nan 8.230 nan 0.000 0.432 290 E N 0.509 120.761 120.200 0.087 0.000 2.085 290 E HA -0.268 4.493 4.350 0.685 0.000 0.194 290 E C 1.986 178.621 176.600 0.058 0.000 0.994 290 E CA 1.557 57.998 56.400 0.068 0.000 0.801 290 E CB 0.041 29.784 29.700 0.071 0.000 0.743 290 E HN 0.498 nan 8.360 nan 0.000 0.453 291 E N -0.133 120.102 120.200 0.059 0.000 2.204 291 E HA -0.194 4.567 4.350 0.685 0.000 0.195 291 E C 1.945 178.570 176.600 0.043 0.000 0.990 291 E CA 0.938 57.366 56.400 0.047 0.000 0.821 291 E CB 0.044 29.770 29.700 0.043 0.000 0.750 291 E HN 0.387 nan 8.360 nan 0.000 0.477 292 Q N -0.802 119.025 119.800 0.046 0.000 2.425 292 Q HA 0.088 4.840 4.340 0.685 0.000 0.204 292 Q C 0.904 176.927 176.000 0.039 0.000 0.933 292 Q CA 0.372 56.200 55.803 0.041 0.000 0.939 292 Q CB 0.881 29.644 28.738 0.041 0.000 1.044 292 Q HN 0.354 nan 8.270 nan 0.000 0.513 293 G N 1.003 109.828 108.800 0.041 0.000 2.160 293 G HA2 -0.274 4.097 3.960 0.685 0.000 0.251 293 G HA3 -0.274 4.097 3.960 0.685 0.000 0.251 293 G C -0.049 174.873 174.900 0.038 0.000 1.008 293 G CA 0.197 45.319 45.100 0.037 0.000 0.724 293 G HN 0.224 nan 8.290 nan 0.000 0.514 294 L N 0.000 121.249 121.223 0.044 0.000 2.949 294 L HA 0.000 4.751 4.340 0.685 0.000 0.249 294 L CA 0.000 54.866 54.840 0.044 0.000 0.813 294 L CB 0.000 42.088 42.059 0.048 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502