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 1yqd_1_A DATA FIRST_RESID 4 DATA SEQUENCE SPEEEHPVKA FGWAARDQSG HLSPFNFSRR ATGEEDVRFK VLYCGVCHSD DATA SEQUENCE LHSIKNDWGF SMYPLVPGHE IVGEVTEVGS KVKKVNVGDK VGVGCLVGAC DATA SEQUENCE HSCESCANDL ENYCPKMILT YASIYHDGTI TYGGYSNHMV ANERYIIRFP DATA SEQUENCE DNMPLDGGAP LLCAGITVYS PLKYFGLDEP GKHIGIVGLG GLGHVAVKFA DATA SEQUENCE KAFGSKVTVI STSPSKKEEA LKNFGADSFL VSRDQEQMQA AAGTLDGIID DATA SEQUENCE TVSAVHPLLP LFGLLKSHGK LILVGAPEKP LELPAFSLIA GRKIVAGSGI DATA SEQUENCE GGMKETQEMI DFAAKHNITA DIEVISTDYL NTAMERLAKN DVRYRFVIDV DATA SEQUENCE GNTLAATKP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.651 174.600 0.085 0.000 1.055 4 S CA 0.000 58.240 58.200 0.067 0.000 1.107 4 S CB 0.000 63.226 63.200 0.043 0.000 0.593 5 P HA -0.031 nan 4.420 nan 0.000 0.216 5 P C 0.884 178.228 177.300 0.073 0.000 1.150 5 P CA 1.460 64.652 63.100 0.154 0.000 0.837 5 P CB -0.013 31.768 31.700 0.134 0.000 0.786 6 E N -0.581 119.612 120.200 -0.011 0.000 2.204 6 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 6 E C 1.588 178.188 176.600 0.000 0.000 0.989 6 E CA 0.897 57.276 56.400 -0.035 0.000 0.824 6 E CB -0.460 29.205 29.700 -0.058 0.000 0.756 6 E HN 0.342 nan 8.360 nan 0.000 0.477 7 E N 0.097 120.303 120.200 0.011 0.000 2.476 7 E HA -0.011 4.339 4.350 -0.000 0.000 0.199 7 E C 1.391 177.984 176.600 -0.011 0.000 1.021 7 E CA 0.063 56.466 56.400 0.005 0.000 0.907 7 E CB 0.282 29.983 29.700 0.002 0.000 0.974 7 E HN 0.364 nan 8.360 nan 0.000 0.489 8 E N 0.290 120.477 120.200 -0.021 0.000 2.085 8 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 8 E C 0.267 176.654 176.600 -0.354 0.000 0.994 8 E CA 1.044 57.343 56.400 -0.168 0.000 0.801 8 E CB 0.277 29.892 29.700 -0.142 0.000 0.743 8 E HN 0.208 nan 8.360 nan 0.000 0.453 9 H N -2.375 116.742 119.070 0.079 0.000 2.834 9 H HA 0.160 4.716 4.556 -0.000 0.000 0.369 9 H C -1.780 173.569 175.328 0.036 0.000 1.174 9 H CA -1.733 54.354 56.048 0.065 0.000 1.165 9 H CB 1.619 31.430 29.762 0.083 0.000 1.820 9 H HN -0.010 nan 8.280 nan 0.000 0.558 10 P HA -0.043 nan 4.420 nan 0.000 0.222 10 P C 0.314 177.646 177.300 0.052 0.000 1.153 10 P CA 0.590 63.740 63.100 0.083 0.000 0.798 10 P CB 0.693 32.435 31.700 0.071 0.000 0.796 11 V N 2.727 122.680 119.914 0.064 0.000 2.364 11 V HA 0.172 4.292 4.120 -0.000 0.000 0.272 11 V C 0.714 176.815 176.094 0.011 0.000 1.036 11 V CA -0.858 61.454 62.300 0.021 0.000 0.880 11 V CB 0.992 32.828 31.823 0.022 0.000 0.991 11 V HN -0.050 nan 8.190 nan 0.000 0.460 12 K N 3.589 123.970 120.400 -0.032 0.000 2.436 12 K HA 0.607 4.927 4.320 -0.000 0.000 0.275 12 K C 0.078 176.615 176.600 -0.106 0.000 0.999 12 K CA 0.216 56.453 56.287 -0.082 0.000 0.980 12 K CB 1.208 33.663 32.500 -0.076 0.000 0.919 12 K HN 0.829 nan 8.250 nan 0.000 0.484 13 A N 2.339 124.949 122.820 -0.350 0.000 2.515 13 A HA 0.774 5.094 4.320 -0.000 0.000 0.296 13 A C -1.630 175.633 177.584 -0.535 0.000 1.094 13 A CA -0.719 50.959 52.037 -0.598 0.000 0.718 13 A CB 1.239 19.369 19.000 -1.449 0.000 1.307 13 A HN 0.549 nan 8.150 nan 0.000 0.408 14 F N 0.349 120.071 119.950 -0.380 0.000 2.578 14 F HA 0.761 5.288 4.527 -0.000 0.000 0.311 14 F C 0.175 176.119 175.800 0.241 0.000 1.094 14 F CA 0.418 58.392 58.000 -0.043 0.000 0.923 14 F CB 2.031 41.029 39.000 -0.004 0.000 1.230 14 F HN 1.152 nan 8.300 nan 0.000 0.450 15 G N 2.358 110.859 108.800 -0.498 0.000 2.570 15 G HA2 0.393 4.353 3.960 -0.000 0.000 0.310 15 G HA3 0.393 4.353 3.960 -0.000 0.000 0.310 15 G C -2.565 172.261 174.900 -0.124 0.000 1.266 15 G CA -0.705 44.299 45.100 -0.159 0.000 0.825 15 G HN 0.534 nan 8.290 nan 0.000 0.483 16 W N 0.393 121.592 121.300 -0.169 0.000 2.632 16 W HA 0.821 5.481 4.660 -0.000 0.000 0.328 16 W C 0.193 176.642 176.519 -0.116 0.000 1.044 16 W CA -0.201 57.074 57.345 -0.118 0.000 1.225 16 W CB 2.081 31.499 29.460 -0.070 0.000 1.396 16 W HN 0.852 nan 8.180 nan 0.000 0.499 17 A N 1.568 124.337 122.820 -0.084 0.000 2.527 17 A HA 0.960 5.280 4.320 -0.000 0.000 0.293 17 A C -1.391 176.058 177.584 -0.224 0.000 1.117 17 A CA -0.818 51.048 52.037 -0.284 0.000 0.723 17 A CB 1.149 19.667 19.000 -0.803 0.000 1.313 17 A HN 0.798 nan 8.150 nan 0.000 0.411 18 A N -0.112 122.607 122.820 -0.167 0.000 2.312 18 A HA 0.699 5.019 4.320 -0.000 0.000 0.328 18 A C 0.409 177.993 177.584 0.001 0.000 1.158 18 A CA -0.529 51.481 52.037 -0.044 0.000 0.821 18 A CB 0.789 19.838 19.000 0.081 0.000 1.170 18 A HN 0.747 nan 8.150 nan 0.000 0.490 19 R N -0.049 120.392 120.500 -0.097 0.000 2.307 19 R HA 0.228 4.568 4.340 -0.000 0.000 0.200 19 R C -0.749 175.257 176.300 -0.490 0.000 0.893 19 R CA 1.097 57.109 56.100 -0.147 0.000 1.042 19 R CB 0.364 30.597 30.300 -0.112 0.000 1.059 19 R HN 0.958 nan 8.270 nan 0.000 0.530 20 D N -2.767 117.169 120.400 -0.774 0.000 2.677 20 D HA -0.020 4.620 4.640 -0.000 0.000 0.298 20 D C -0.132 175.628 176.300 -0.900 0.000 1.250 20 D CA -0.801 52.545 54.000 -1.090 0.000 0.888 20 D CB 0.230 40.750 40.800 -0.467 0.000 1.397 20 D HN -0.043 nan 8.370 nan 0.000 0.461 21 Q N -0.095 119.382 119.800 -0.539 0.000 2.541 21 Q HA -0.045 4.295 4.340 -0.000 0.000 0.215 21 Q C 0.897 176.846 176.000 -0.086 0.000 0.977 21 Q CA 1.077 56.797 55.803 -0.140 0.000 0.934 21 Q CB -0.417 28.311 28.738 -0.016 0.000 0.988 21 Q HN 0.450 nan 8.270 nan 0.000 0.521 22 S N 0.113 115.740 115.700 -0.121 0.000 2.453 22 S HA 0.078 4.548 4.470 -0.000 0.000 0.231 22 S C 1.692 176.279 174.600 -0.022 0.000 1.005 22 S CA 0.511 58.673 58.200 -0.062 0.000 0.949 22 S CB -0.394 62.766 63.200 -0.066 0.000 0.774 22 S HN 0.738 nan 8.310 nan 0.000 0.510 23 G N 0.613 109.399 108.800 -0.022 0.000 2.162 23 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 23 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 23 G C -0.015 174.902 174.900 0.028 0.000 0.976 23 G CA 0.441 45.548 45.100 0.012 0.000 0.655 23 G HN 0.915 nan 8.290 nan 0.000 0.533 24 H N 0.325 119.360 119.070 -0.060 0.000 2.929 24 H HA 0.521 5.077 4.556 -0.000 0.000 0.317 24 H C 0.765 176.074 175.328 -0.032 0.000 1.031 24 H CA 0.105 56.126 56.048 -0.046 0.000 1.466 24 H CB 0.170 29.892 29.762 -0.067 0.000 1.482 24 H HN 0.303 nan 8.280 nan 0.000 0.561 25 L N 4.766 125.746 121.223 -0.405 0.000 2.325 25 L HA 0.443 4.783 4.340 -0.000 0.000 0.279 25 L C -0.047 176.551 176.870 -0.454 0.000 1.054 25 L CA -0.448 54.272 54.840 -0.200 0.000 0.804 25 L CB 1.385 43.538 42.059 0.157 0.000 1.200 25 L HN 0.829 nan 8.230 nan 0.000 0.436 26 S N 1.840 117.205 115.700 -0.557 0.000 2.588 26 S HA 0.580 5.050 4.470 -0.000 0.000 0.269 26 S C -3.050 170.876 174.600 -1.124 0.000 1.157 26 S CA -1.529 56.022 58.200 -1.082 0.000 0.824 26 S CB 1.789 64.678 63.200 -0.518 0.000 1.126 26 S HN 0.203 nan 8.310 nan 0.000 0.464 27 P HA 0.302 nan 4.420 nan 0.000 0.263 27 P C -1.212 175.990 177.300 -0.163 0.000 1.175 27 P CA 0.460 63.181 63.100 -0.632 0.000 0.761 27 P CB -0.047 31.601 31.700 -0.087 0.000 0.794 28 F N 3.026 122.789 119.950 -0.312 0.000 2.588 28 F HA 0.387 4.914 4.527 -0.000 0.000 0.318 28 F C -1.129 174.716 175.800 0.076 0.000 1.155 28 F CA -0.822 57.105 58.000 -0.121 0.000 0.967 28 F CB 1.277 40.156 39.000 -0.200 0.000 1.236 28 F HN 0.120 nan 8.300 nan 0.000 0.455 29 N N 7.069 125.515 118.700 -0.425 0.000 2.438 29 N HA 0.545 5.285 4.740 -0.000 0.000 0.282 29 N C -0.814 174.317 175.510 -0.632 0.000 1.037 29 N CA 0.091 52.961 53.050 -0.299 0.000 0.942 29 N CB 1.668 40.086 38.487 -0.115 0.000 1.136 29 N HN 0.698 nan 8.380 nan 0.000 0.481 30 F N -1.127 118.459 119.950 -0.606 0.000 3.456 30 F HA 0.746 5.273 4.527 -0.000 0.000 0.329 30 F C -0.569 175.125 175.800 -0.176 0.000 1.251 30 F CA -1.005 56.693 58.000 -0.503 0.000 0.964 30 F CB 0.946 39.509 39.000 -0.728 0.000 1.587 30 F HN 0.355 nan 8.300 nan 0.000 0.522 31 S N -0.444 115.222 115.700 -0.058 0.000 2.588 31 S HA 0.762 5.232 4.470 -0.000 0.000 0.269 31 S C -1.631 173.050 174.600 0.135 0.000 1.157 31 S CA -1.209 56.955 58.200 -0.060 0.000 0.824 31 S CB 2.539 65.798 63.200 0.097 0.000 1.126 31 S HN 0.877 nan 8.310 nan 0.000 0.464 32 R N 0.116 120.634 120.500 0.030 0.000 2.795 32 R HA 0.550 4.890 4.340 -0.000 0.000 0.275 32 R C -0.371 175.833 176.300 -0.161 0.000 0.981 32 R CA -1.116 54.911 56.100 -0.121 0.000 0.917 32 R CB 1.937 32.169 30.300 -0.114 0.000 1.202 32 R HN 0.903 nan 8.270 nan 0.000 0.469 33 R N 0.829 121.046 120.500 -0.471 0.000 2.811 33 R HA 0.338 4.678 4.340 -0.000 0.000 0.265 33 R C -0.166 176.124 176.300 -0.016 0.000 1.026 33 R CA -0.114 55.885 56.100 -0.170 0.000 1.142 33 R CB 0.262 30.461 30.300 -0.167 0.000 1.027 33 R HN 0.561 nan 8.270 nan 0.000 0.465 34 A N 1.796 124.644 122.820 0.047 0.000 2.406 34 A HA 0.168 4.488 4.320 -0.000 0.000 0.243 34 A C -0.115 177.493 177.584 0.039 0.000 1.082 34 A CA -0.324 51.738 52.037 0.042 0.000 0.786 34 A CB 0.220 19.251 19.000 0.052 0.000 1.029 34 A HN 0.779 nan 8.150 nan 0.000 0.495 35 T N 2.084 116.660 114.554 0.038 0.000 2.761 35 T HA 0.399 4.749 4.350 -0.000 0.000 0.287 35 T C 0.922 175.657 174.700 0.058 0.000 0.931 35 T CA 0.662 62.791 62.100 0.049 0.000 1.164 35 T CB 0.112 69.007 68.868 0.046 0.000 0.876 35 T HN 0.924 nan 8.240 nan 0.000 0.534 36 G N 2.127 110.971 108.800 0.072 0.000 2.616 36 G HA2 0.180 4.140 3.960 -0.000 0.000 0.268 36 G HA3 0.180 4.140 3.960 -0.000 0.000 0.268 36 G C 0.804 175.750 174.900 0.077 0.000 1.213 36 G CA -0.626 44.522 45.100 0.080 0.000 0.926 36 G HN 0.766 nan 8.290 nan 0.000 0.523 37 E N -0.336 119.907 120.200 0.071 0.000 2.209 37 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 37 E C 1.279 177.923 176.600 0.074 0.000 0.993 37 E CA 1.246 57.685 56.400 0.065 0.000 0.819 37 E CB 0.174 29.908 29.700 0.056 0.000 0.745 37 E HN 0.508 nan 8.360 nan 0.000 0.477 38 E N 0.369 120.625 120.200 0.092 0.000 2.548 38 E HA 0.088 4.438 4.350 -0.000 0.000 0.206 38 E C -0.868 175.810 176.600 0.130 0.000 1.005 38 E CA -0.043 56.421 56.400 0.107 0.000 0.951 38 E CB 0.527 30.298 29.700 0.118 0.000 1.035 38 E HN 0.052 nan 8.360 nan 0.000 0.470 39 D N 0.010 120.483 120.400 0.122 0.000 2.253 39 D HA 0.254 4.893 4.640 -0.000 0.000 0.249 39 D C -0.539 175.840 176.300 0.130 0.000 1.049 39 D CA -0.368 53.711 54.000 0.132 0.000 0.929 39 D CB 1.973 42.838 40.800 0.108 0.000 1.176 39 D HN -0.209 nan 8.370 nan 0.000 0.437 40 V N 2.413 122.425 119.914 0.164 0.000 2.444 40 V HA 0.367 4.487 4.120 -0.000 0.000 0.294 40 V C 0.156 176.399 176.094 0.248 0.000 1.022 40 V CA -0.758 61.656 62.300 0.189 0.000 0.850 40 V CB 1.879 33.822 31.823 0.200 0.000 0.992 40 V HN 0.327 nan 8.190 nan 0.000 0.426 41 R N 4.290 124.917 120.500 0.211 0.000 2.460 41 R HA 0.782 5.122 4.340 -0.000 0.000 0.303 41 R C -1.396 175.079 176.300 0.291 0.000 0.968 41 R CA -0.431 55.782 56.100 0.188 0.000 0.889 41 R CB 1.507 31.863 30.300 0.093 0.000 1.123 41 R HN 0.701 nan 8.270 nan 0.000 0.455 42 F N 0.238 120.249 119.950 0.102 0.000 2.631 42 F HA 0.435 4.962 4.527 -0.000 0.000 0.308 42 F C -1.249 174.611 175.800 0.100 0.000 1.097 42 F CA -1.301 56.746 58.000 0.077 0.000 0.952 42 F CB 1.155 40.192 39.000 0.062 0.000 1.307 42 F HN 0.256 nan 8.300 nan 0.000 0.450 43 K N 2.626 123.164 120.400 0.230 0.000 2.339 43 K HA 0.499 4.819 4.320 -0.000 0.000 0.286 43 K C -1.059 175.658 176.600 0.195 0.000 1.050 43 K CA -0.508 55.858 56.287 0.131 0.000 0.956 43 K CB 1.170 33.721 32.500 0.086 0.000 0.990 43 K HN 0.714 nan 8.250 nan 0.000 0.475 44 V N 7.268 127.241 119.914 0.098 0.000 2.470 44 V HA 0.019 4.139 4.120 -0.000 0.000 0.276 44 V C 1.179 177.288 176.094 0.025 0.000 1.040 44 V CA 0.061 62.438 62.300 0.128 0.000 1.008 44 V CB 0.886 32.755 31.823 0.076 0.000 0.990 44 V HN 0.838 nan 8.190 nan 0.000 0.477 45 L N 4.409 125.620 121.223 -0.019 0.000 2.362 45 L HA 0.305 4.645 4.340 -0.000 0.000 0.204 45 L C -0.213 176.295 176.870 -0.604 0.000 1.060 45 L CA 0.663 55.319 54.840 -0.306 0.000 0.827 45 L CB 0.171 42.072 42.059 -0.263 0.000 1.027 45 L HN 0.504 nan 8.230 nan 0.000 0.474 46 Y N -1.733 118.594 120.300 0.045 0.000 2.562 46 Y HA 0.479 5.029 4.550 -0.000 0.000 0.345 46 Y C -0.764 175.186 175.900 0.084 0.000 1.045 46 Y CA -1.278 56.847 58.100 0.042 0.000 1.028 46 Y CB 2.049 40.528 38.460 0.031 0.000 1.297 46 Y HN -0.251 nan 8.280 nan 0.000 0.463 47 C N 1.942 121.392 119.300 0.250 0.000 2.607 47 C HA 0.781 5.241 4.460 -0.000 0.000 0.350 47 C C 0.397 175.522 174.990 0.224 0.000 1.101 47 C CA -0.342 58.821 59.018 0.242 0.000 1.282 47 C CB -0.390 27.494 27.740 0.241 0.000 1.825 47 C HN 1.069 nan 8.230 nan 0.000 0.460 48 G N 3.539 112.501 108.800 0.269 0.000 2.569 48 G HA2 0.492 4.452 3.960 -0.000 0.000 0.249 48 G HA3 0.492 4.452 3.960 -0.000 0.000 0.249 48 G C -0.607 174.472 174.900 0.299 0.000 1.216 48 G CA -0.139 45.118 45.100 0.262 0.000 0.845 48 G HN 0.886 nan 8.290 nan 0.000 0.568 49 V N 1.062 121.145 119.914 0.282 0.000 2.328 49 V HA 0.261 4.381 4.120 -0.000 0.000 0.278 49 V C 0.299 176.569 176.094 0.293 0.000 1.021 49 V CA -0.914 61.566 62.300 0.300 0.000 0.838 49 V CB 0.704 32.681 31.823 0.257 0.000 0.999 49 V HN 0.874 nan 8.190 nan 0.000 0.447 50 C N 4.089 123.565 119.300 0.294 0.000 2.370 50 C HA 0.410 4.870 4.460 -0.000 0.000 0.354 50 C C 1.948 177.098 174.990 0.266 0.000 1.218 50 C CA -0.234 58.975 59.018 0.319 0.000 2.154 50 C CB 0.544 28.553 27.740 0.447 0.000 2.391 50 C HN 1.066 nan 8.230 nan 0.000 0.540 51 H N 1.579 120.756 119.070 0.178 0.000 2.489 51 H HA -0.077 4.479 4.556 -0.000 0.000 0.295 51 H C 2.038 177.387 175.328 0.035 0.000 1.082 51 H CA 2.116 58.188 56.048 0.041 0.000 1.295 51 H CB 0.531 30.302 29.762 0.015 0.000 1.380 51 H HN 0.749 nan 8.280 nan 0.000 0.548 52 S N -0.031 115.944 115.700 0.458 0.000 2.400 52 S HA -0.159 4.311 4.470 -0.000 0.000 0.232 52 S C 1.461 176.218 174.600 0.262 0.000 1.025 52 S CA 1.296 59.831 58.200 0.557 0.000 0.993 52 S CB -0.102 63.533 63.200 0.725 0.000 0.808 52 S HN 0.558 nan 8.310 nan 0.000 0.478 53 D N 1.165 121.645 120.400 0.133 0.000 2.117 53 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 53 D C 1.880 178.113 176.300 -0.111 0.000 0.987 53 D CA 0.604 54.568 54.000 -0.060 0.000 0.829 53 D CB -0.426 40.319 40.800 -0.092 0.000 0.961 53 D HN 0.247 nan 8.370 nan 0.000 0.460 54 L N 0.833 121.975 121.223 -0.136 0.000 2.027 54 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 54 L C 2.134 178.865 176.870 -0.233 0.000 1.074 54 L CA 1.812 56.511 54.840 -0.235 0.000 0.745 54 L CB -0.751 41.031 42.059 -0.462 0.000 0.898 54 L HN 0.080 nan 8.230 nan 0.000 0.433 55 H N -0.815 118.112 119.070 -0.238 0.000 2.319 55 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 55 H C 2.343 177.308 175.328 -0.605 0.000 1.092 55 H CA 1.676 57.374 56.048 -0.582 0.000 1.302 55 H CB -0.443 28.555 29.762 -1.274 0.000 1.373 55 H HN 0.386 nan 8.280 nan 0.000 0.497 56 S N 0.973 116.490 115.700 -0.305 0.000 2.356 56 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 56 S C 2.389 176.930 174.600 -0.098 0.000 1.032 56 S CA 1.312 59.433 58.200 -0.132 0.000 1.005 56 S CB -0.343 62.918 63.200 0.102 0.000 0.867 56 S HN 0.552 nan 8.310 nan 0.000 0.449 57 I N -0.968 119.548 120.570 -0.091 0.000 2.493 57 I HA -0.037 4.133 4.170 -0.000 0.000 0.254 57 I C 1.509 177.692 176.117 0.109 0.000 1.160 57 I CA 1.323 62.635 61.300 0.019 0.000 1.445 57 I CB -0.273 37.710 38.000 -0.029 0.000 1.086 57 I HN 0.029 nan 8.210 nan 0.000 0.433 58 K N 1.297 121.700 120.400 0.004 0.000 2.426 58 K HA -0.003 4.317 4.320 -0.000 0.000 0.193 58 K C 0.430 177.045 176.600 0.026 0.000 1.028 58 K CA 0.184 56.474 56.287 0.006 0.000 1.047 58 K CB -0.595 31.877 32.500 -0.046 0.000 0.821 58 K HN 0.423 nan 8.250 nan 0.000 0.513 59 N N 1.959 120.670 118.700 0.017 0.000 2.754 59 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 59 N C -0.037 175.428 175.510 -0.075 0.000 1.093 59 N CA 0.787 53.845 53.050 0.013 0.000 0.699 59 N CB -1.035 37.544 38.487 0.154 0.000 1.016 59 N HN 0.083 nan 8.380 nan 0.000 0.552 60 D N -0.985 119.290 120.400 -0.209 0.000 2.149 60 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 60 D C 1.273 177.448 176.300 -0.207 0.000 0.990 60 D CA 1.295 55.156 54.000 -0.232 0.000 0.839 60 D CB -0.190 40.417 40.800 -0.322 0.000 0.948 60 D HN 0.576 nan 8.370 nan 0.000 0.460 61 W N -0.156 120.992 121.300 -0.254 0.000 2.942 61 W HA 0.325 4.985 4.660 -0.000 0.000 0.263 61 W C 1.448 177.534 176.519 -0.722 0.000 1.296 61 W CA 0.764 57.755 57.345 -0.591 0.000 1.504 61 W CB -0.521 28.432 29.460 -0.845 0.000 1.096 61 W HN 0.102 nan 8.180 nan 0.000 0.639 62 G N 0.245 108.968 108.800 -0.129 0.000 2.143 62 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.249 62 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.249 62 G C 0.414 175.490 174.900 0.293 0.000 0.981 62 G CA 0.174 45.298 45.100 0.039 0.000 0.665 62 G HN 0.399 nan 8.290 nan 0.000 0.528 63 F N 1.139 121.186 119.950 0.162 0.000 2.639 63 F HA 0.302 4.829 4.527 -0.000 0.000 0.302 63 F C 1.109 176.939 175.800 0.049 0.000 1.097 63 F CA -0.322 57.743 58.000 0.107 0.000 1.294 63 F CB 0.760 39.842 39.000 0.135 0.000 1.027 63 F HN 0.118 nan 8.300 nan 0.000 0.550 64 S N 2.791 118.586 115.700 0.157 0.000 2.537 64 S HA 0.494 4.964 4.470 -0.000 0.000 0.275 64 S C -0.105 174.370 174.600 -0.209 0.000 1.272 64 S CA -0.560 57.582 58.200 -0.096 0.000 1.050 64 S CB 1.018 64.056 63.200 -0.269 0.000 0.961 64 S HN 0.273 nan 8.310 nan 0.000 0.496 65 M N 2.133 121.548 119.600 -0.309 0.000 2.383 65 M HA 0.669 5.149 4.480 -0.000 0.000 0.325 65 M C -1.886 174.185 176.300 -0.382 0.000 1.092 65 M CA -0.769 54.408 55.300 -0.205 0.000 0.961 65 M CB 1.020 33.572 32.600 -0.079 0.000 1.672 65 M HN 0.432 nan 8.290 nan 0.000 0.438 66 Y N 0.780 121.071 120.300 -0.015 0.000 2.509 66 Y HA 0.709 5.259 4.550 -0.000 0.000 0.341 66 Y C -1.967 173.914 175.900 -0.031 0.000 1.038 66 Y CA -1.870 56.198 58.100 -0.053 0.000 1.089 66 Y CB 0.599 39.020 38.460 -0.064 0.000 1.241 66 Y HN 0.575 nan 8.280 nan 0.000 0.468 67 P HA 0.186 nan 4.420 nan 0.000 0.271 67 P C -1.316 175.890 177.300 -0.156 0.000 1.218 67 P CA -0.206 62.829 63.100 -0.108 0.000 0.780 67 P CB 1.419 32.826 31.700 -0.489 0.000 0.901 68 L N 2.524 123.613 121.223 -0.224 0.000 2.381 68 L HA 0.390 4.730 4.340 -0.000 0.000 0.274 68 L C -0.949 175.718 176.870 -0.337 0.000 0.988 68 L CA -0.944 53.742 54.840 -0.257 0.000 0.824 68 L CB 1.931 43.780 42.059 -0.351 0.000 1.263 68 L HN 0.060 nan 8.230 nan 0.000 0.410 69 V N 7.257 127.002 119.914 -0.283 0.000 2.294 69 V HA 0.404 4.524 4.120 -0.000 0.000 0.272 69 V C -1.880 173.844 176.094 -0.617 0.000 1.027 69 V CA -1.249 60.830 62.300 -0.369 0.000 0.823 69 V CB 1.006 32.660 31.823 -0.282 0.000 1.030 69 V HN 0.656 nan 8.190 nan 0.000 0.457 70 P HA 0.472 nan 4.420 nan 0.000 0.297 70 P C 0.138 176.611 177.300 -1.380 0.000 1.303 70 P CA 0.014 62.081 63.100 -1.722 0.000 0.753 70 P CB 1.013 31.839 31.700 -1.457 0.000 1.281 71 G N -0.175 108.042 108.800 -0.971 0.000 3.445 71 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.686 71 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.686 71 G C -0.302 174.757 174.900 0.265 0.000 1.113 71 G CA -0.181 44.829 45.100 -0.149 0.000 0.974 71 G HN 1.008 nan 8.290 nan 0.000 0.492 72 H N -0.099 119.192 119.070 0.368 0.000 2.885 72 H HA 0.519 5.075 4.556 -0.000 0.000 0.237 72 H C -0.108 175.379 175.328 0.265 0.000 1.229 72 H CA -0.286 55.946 56.048 0.307 0.000 0.947 72 H CB 0.939 30.846 29.762 0.242 0.000 2.223 72 H HN 0.404 nan 8.280 nan 0.000 0.628 73 E N 2.446 122.925 120.200 0.464 0.000 3.898 73 E HA 0.265 4.615 4.350 -0.000 0.000 0.219 73 E C -0.698 176.102 176.600 0.334 0.000 1.207 73 E CA -0.261 56.360 56.400 0.368 0.000 1.240 73 E CB 1.147 31.064 29.700 0.361 0.000 1.239 73 E HN 0.457 nan 8.360 nan 0.000 0.422 74 I N 1.033 121.804 120.570 0.334 0.000 2.342 74 I HA 0.319 4.488 4.170 -0.000 0.000 0.291 74 I C -0.125 176.143 176.117 0.251 0.000 1.010 74 I CA -0.897 60.601 61.300 0.330 0.000 1.308 74 I CB 1.159 39.403 38.000 0.405 0.000 1.400 74 I HN -0.092 nan 8.210 nan 0.000 0.488 75 V N 4.965 124.982 119.914 0.173 0.000 2.656 75 V HA 0.932 5.052 4.120 -0.000 0.000 0.307 75 V C 0.315 176.426 176.094 0.028 0.000 1.051 75 V CA -0.291 61.944 62.300 -0.107 0.000 0.893 75 V CB 1.679 33.322 31.823 -0.302 0.000 0.999 75 V HN 1.030 nan 8.190 nan 0.000 0.426 76 G N 2.835 111.563 108.800 -0.119 0.000 2.561 76 G HA2 0.594 4.554 3.960 -0.000 0.000 0.310 76 G HA3 0.594 4.554 3.960 -0.000 0.000 0.310 76 G C -1.763 173.126 174.900 -0.019 0.000 1.292 76 G CA -0.429 44.730 45.100 0.098 0.000 0.811 76 G HN 0.661 nan 8.290 nan 0.000 0.482 77 E N -0.138 120.136 120.200 0.123 0.000 2.187 77 E HA 0.530 4.880 4.350 -0.000 0.000 0.268 77 E C -0.500 176.195 176.600 0.157 0.000 0.896 77 E CA -0.651 55.794 56.400 0.074 0.000 0.766 77 E CB 2.064 31.798 29.700 0.057 0.000 1.142 77 E HN 0.278 nan 8.360 nan 0.000 0.408 78 V N 4.297 124.275 119.914 0.106 0.000 2.540 78 V HA -0.023 4.097 4.120 -0.000 0.000 0.297 78 V C 1.330 177.493 176.094 0.116 0.000 1.024 78 V CA 1.179 63.568 62.300 0.149 0.000 1.105 78 V CB 0.807 32.684 31.823 0.090 0.000 0.938 78 V HN 0.978 nan 8.190 nan 0.000 0.482 79 T N 0.628 115.256 114.554 0.124 0.000 2.978 79 T HA 0.272 4.622 4.350 -0.000 0.000 0.248 79 T C 0.337 175.066 174.700 0.048 0.000 1.018 79 T CA 0.087 62.227 62.100 0.065 0.000 1.026 79 T CB 0.541 69.430 68.868 0.036 0.000 1.032 79 T HN 0.660 nan 8.240 nan 0.000 0.485 80 E N 0.523 120.764 120.200 0.068 0.000 2.375 80 E HA 0.507 4.857 4.350 -0.000 0.000 0.280 80 E C -1.891 174.754 176.600 0.074 0.000 0.972 80 E CA -0.975 55.457 56.400 0.054 0.000 0.782 80 E CB 2.763 32.482 29.700 0.032 0.000 1.229 80 E HN 0.233 nan 8.360 nan 0.000 0.439 81 V N 0.082 120.033 119.914 0.063 0.000 2.925 81 V HA 0.880 5.000 4.120 -0.000 0.000 0.311 81 V C 0.310 176.439 176.094 0.060 0.000 1.104 81 V CA -0.293 62.050 62.300 0.070 0.000 0.954 81 V CB 1.429 33.291 31.823 0.065 0.000 1.022 81 V HN 0.712 nan 8.190 nan 0.000 0.427 82 G N 1.674 110.514 108.800 0.067 0.000 2.594 82 G HA2 0.375 4.335 3.960 -0.000 0.000 0.243 82 G HA3 0.375 4.335 3.960 -0.000 0.000 0.243 82 G C 1.049 175.979 174.900 0.051 0.000 1.229 82 G CA 0.169 45.304 45.100 0.059 0.000 0.843 82 G HN 1.725 nan 8.290 nan 0.000 0.578 83 S N -0.335 115.391 115.700 0.044 0.000 2.469 83 S HA -0.071 4.399 4.470 -0.000 0.000 0.238 83 S C 1.478 176.101 174.600 0.037 0.000 0.998 83 S CA 1.157 59.379 58.200 0.037 0.000 0.957 83 S CB -0.021 63.199 63.200 0.032 0.000 0.764 83 S HN 0.598 nan 8.310 nan 0.000 0.514 84 K N 0.701 121.127 120.400 0.043 0.000 2.373 84 K HA 0.330 4.650 4.320 -0.000 0.000 0.202 84 K C -0.514 176.113 176.600 0.046 0.000 1.025 84 K CA -0.177 56.135 56.287 0.042 0.000 1.115 84 K CB 0.906 33.432 32.500 0.044 0.000 0.858 84 K HN 0.188 nan 8.250 nan 0.000 0.525 85 V N 2.249 122.193 119.914 0.051 0.000 2.740 85 V HA -0.018 4.101 4.120 -0.000 0.000 0.303 85 V C 1.260 177.379 176.094 0.041 0.000 1.054 85 V CA 0.655 62.987 62.300 0.054 0.000 1.106 85 V CB 1.329 33.190 31.823 0.062 0.000 0.957 85 V HN 0.253 nan 8.190 nan 0.000 0.486 86 K N 3.444 123.866 120.400 0.037 0.000 2.403 86 K HA 0.140 4.460 4.320 -0.000 0.000 0.199 86 K C 1.677 178.292 176.600 0.024 0.000 1.199 86 K CA 0.149 56.453 56.287 0.027 0.000 0.924 86 K CB 0.253 32.765 32.500 0.021 0.000 1.137 86 K HN 0.703 nan 8.250 nan 0.000 0.510 87 K N 0.400 120.815 120.400 0.025 0.000 2.374 87 K HA 0.146 4.466 4.320 -0.000 0.000 0.196 87 K C -0.321 176.295 176.600 0.027 0.000 1.023 87 K CA -0.092 56.208 56.287 0.022 0.000 1.103 87 K CB 0.890 33.399 32.500 0.015 0.000 0.848 87 K HN -0.116 nan 8.250 nan 0.000 0.528 88 V N 1.149 121.084 119.914 0.034 0.000 2.876 88 V HA 0.314 4.434 4.120 -0.000 0.000 0.312 88 V C -1.122 174.996 176.094 0.039 0.000 1.085 88 V CA -1.048 61.274 62.300 0.036 0.000 0.945 88 V CB 1.882 33.731 31.823 0.044 0.000 1.017 88 V HN 0.279 nan 8.190 nan 0.000 0.428 89 N N 0.618 119.339 118.700 0.036 0.000 2.312 89 N HA 0.640 5.380 4.740 -0.000 0.000 0.296 89 N C -1.008 174.525 175.510 0.039 0.000 1.193 89 N CA -0.843 52.228 53.050 0.036 0.000 0.773 89 N CB 2.315 40.820 38.487 0.029 0.000 1.435 89 N HN 0.437 nan 8.380 nan 0.000 0.484 90 V N 1.196 121.134 119.914 0.039 0.000 2.694 90 V HA 0.190 4.310 4.120 -0.000 0.000 0.306 90 V C 1.399 177.515 176.094 0.036 0.000 1.054 90 V CA 1.729 64.054 62.300 0.042 0.000 1.161 90 V CB 0.282 32.127 31.823 0.035 0.000 0.916 90 V HN 1.090 nan 8.190 nan 0.000 0.490 91 G N 3.689 112.513 108.800 0.040 0.000 2.234 91 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.235 91 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.235 91 G C -0.019 174.899 174.900 0.029 0.000 0.997 91 G CA 0.042 45.162 45.100 0.033 0.000 0.623 91 G HN 0.671 nan 8.290 nan 0.000 0.514 92 D N 1.502 121.919 120.400 0.028 0.000 2.399 92 D HA 0.450 5.090 4.640 -0.000 0.000 0.241 92 D C 0.600 176.900 176.300 0.000 0.000 1.133 92 D CA 0.246 54.259 54.000 0.022 0.000 0.890 92 D CB 0.645 41.459 40.800 0.023 0.000 1.201 92 D HN 0.065 nan 8.370 nan 0.000 0.432 93 K N 1.200 121.603 120.400 0.006 0.000 2.227 93 K HA 0.391 4.711 4.320 -0.000 0.000 0.280 93 K C -0.108 176.459 176.600 -0.054 0.000 1.041 93 K CA -0.565 55.697 56.287 -0.043 0.000 0.905 93 K CB 1.092 33.593 32.500 0.002 0.000 1.068 93 K HN 0.324 nan 8.250 nan 0.000 0.470 94 V N -1.249 118.520 119.914 -0.241 0.000 3.167 94 V HA 0.979 5.099 4.120 -0.000 0.000 0.310 94 V C -0.037 175.797 176.094 -0.433 0.000 1.207 94 V CA -0.982 61.176 62.300 -0.236 0.000 1.059 94 V CB 2.073 33.685 31.823 -0.352 0.000 1.079 94 V HN 0.727 nan 8.190 nan 0.000 0.446 95 G N -0.781 107.931 108.800 -0.146 0.000 2.690 95 G HA2 0.683 4.643 3.960 -0.000 0.000 0.291 95 G HA3 0.683 4.643 3.960 -0.000 0.000 0.291 95 G C -1.964 172.998 174.900 0.103 0.000 1.403 95 G CA -0.694 44.397 45.100 -0.015 0.000 0.864 95 G HN 1.150 nan 8.290 nan 0.000 0.480 96 V N 0.158 120.214 119.914 0.236 0.000 2.760 96 V HA 0.782 4.902 4.120 -0.000 0.000 0.309 96 V C 0.839 177.093 176.094 0.267 0.000 1.077 96 V CA 0.270 62.742 62.300 0.287 0.000 0.910 96 V CB 1.592 33.656 31.823 0.401 0.000 1.008 96 V HN 1.147 nan 8.190 nan 0.000 0.424 97 G N 1.327 110.252 108.800 0.208 0.000 3.022 97 G HA2 0.186 4.146 3.960 -0.000 0.000 0.157 97 G HA3 0.186 4.146 3.960 -0.000 0.000 0.157 97 G C 1.062 176.019 174.900 0.094 0.000 1.468 97 G CA 0.530 45.715 45.100 0.142 0.000 1.058 97 G HN 0.710 nan 8.290 nan 0.000 0.581 98 C N -0.153 119.104 119.300 -0.071 0.000 2.500 98 C HA 0.381 4.841 4.460 -0.000 0.000 0.273 98 C C 0.871 175.831 174.990 -0.051 0.000 1.428 98 C CA -0.167 58.751 59.018 -0.166 0.000 1.766 98 C CB -1.714 25.818 27.740 -0.347 0.000 1.817 98 C HN 0.160 nan 8.230 nan 0.000 0.543 99 L N 0.501 121.743 121.223 0.031 0.000 2.334 99 L HA 0.497 4.837 4.340 -0.000 0.000 0.273 99 L C 0.631 177.505 176.870 0.007 0.000 1.013 99 L CA -0.183 54.677 54.840 0.034 0.000 0.816 99 L CB 1.715 43.872 42.059 0.162 0.000 1.278 99 L HN -0.003 nan 8.230 nan 0.000 0.431 100 V N -2.163 117.592 119.914 -0.265 0.000 3.382 100 V HA 0.702 4.822 4.120 -0.000 0.000 0.296 100 V C 0.275 175.858 176.094 -0.852 0.000 1.529 100 V CA 0.297 62.366 62.300 -0.386 0.000 1.048 100 V CB 0.311 32.072 31.823 -0.103 0.000 0.878 100 V HN 0.842 nan 8.190 nan 0.000 0.442 101 G N -0.954 107.237 108.800 -1.014 0.000 2.451 101 G HA2 0.880 4.840 3.960 -0.000 0.000 0.292 101 G HA3 0.880 4.840 3.960 -0.000 0.000 0.292 101 G C -1.183 173.569 174.900 -0.247 0.000 1.427 101 G CA 0.308 44.986 45.100 -0.703 0.000 0.792 101 G HN 1.322 nan 8.290 nan 0.000 0.498 102 A N -1.898 120.902 122.820 -0.033 0.000 2.467 102 A HA 0.631 4.951 4.320 -0.000 0.000 0.301 102 A C 1.281 178.857 177.584 -0.014 0.000 1.126 102 A CA 0.544 52.620 52.037 0.065 0.000 0.632 102 A CB 0.170 19.342 19.000 0.285 0.000 1.331 102 A HN 2.464 nan 8.150 nan 0.000 0.482 103 C N -2.324 117.012 119.300 0.061 0.000 2.450 103 C HA 0.238 4.698 4.460 -0.000 0.000 0.279 103 C C 1.240 176.269 174.990 0.065 0.000 1.335 103 C CA 1.698 60.726 59.018 0.018 0.000 1.749 103 C CB -1.411 26.352 27.740 0.038 0.000 1.963 103 C HN 1.242 nan 8.230 nan 0.000 0.501 104 H N 1.042 120.149 119.070 0.061 0.000 3.047 104 H HA -0.151 4.405 4.556 -0.000 0.000 0.263 104 H C 1.022 176.361 175.328 0.018 0.000 1.168 104 H CA 1.435 57.510 56.048 0.044 0.000 1.152 104 H CB -2.142 27.644 29.762 0.039 0.000 1.278 104 H HN 0.878 nan 8.280 nan 0.000 0.339 105 S N -2.209 113.567 115.700 0.128 0.000 3.082 105 S HA 0.396 4.866 4.470 -0.000 0.000 0.253 105 S C 0.597 175.225 174.600 0.047 0.000 0.961 105 S CA -0.072 58.168 58.200 0.068 0.000 1.129 105 S CB -0.162 63.064 63.200 0.043 0.000 1.083 105 S HN 0.638 nan 8.310 nan 0.000 0.605 106 C N 0.424 119.757 119.300 0.055 0.000 2.771 106 C HA 0.757 5.217 4.460 -0.000 0.000 0.333 106 C C 1.746 176.757 174.990 0.035 0.000 1.267 106 C CA -0.199 58.842 59.018 0.039 0.000 1.721 106 C CB 1.280 29.044 27.740 0.041 0.000 2.222 106 C HN 0.599 nan 8.230 nan 0.000 0.485 107 E N 1.268 121.483 120.200 0.025 0.000 2.110 107 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 107 E C 1.896 178.512 176.600 0.026 0.000 0.988 107 E CA 1.731 58.143 56.400 0.020 0.000 0.804 107 E CB -0.311 29.397 29.700 0.012 0.000 0.745 107 E HN 0.646 nan 8.360 nan 0.000 0.458 108 S N -0.015 115.709 115.700 0.039 0.000 2.356 108 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 108 S C 2.085 176.717 174.600 0.054 0.000 1.032 108 S CA 1.268 59.502 58.200 0.057 0.000 1.005 108 S CB -0.512 62.738 63.200 0.083 0.000 0.867 108 S HN 0.568 nan 8.310 nan 0.000 0.449 109 C N 1.543 120.880 119.300 0.061 0.000 2.425 109 C HA 0.092 4.552 4.460 -0.000 0.000 0.277 109 C C 3.028 178.023 174.990 0.009 0.000 1.280 109 C CA 0.571 59.623 59.018 0.058 0.000 1.744 109 C CB -1.619 26.191 27.740 0.117 0.000 1.989 109 C HN 0.716 nan 8.230 nan 0.000 0.491 110 A N 0.591 123.418 122.820 0.012 0.000 2.019 110 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 110 A C 1.710 179.288 177.584 -0.010 0.000 1.164 110 A CA 1.897 53.931 52.037 -0.006 0.000 0.644 110 A CB -0.541 18.460 19.000 0.002 0.000 0.805 110 A HN 0.609 nan 8.150 nan 0.000 0.449 111 N N 0.301 119.002 118.700 0.001 0.000 2.295 111 N HA 0.064 4.804 4.740 -0.000 0.000 0.221 111 N C -0.733 174.777 175.510 -0.001 0.000 1.129 111 N CA 0.218 53.269 53.050 0.002 0.000 0.836 111 N CB -0.341 38.153 38.487 0.012 0.000 1.040 111 N HN 0.269 nan 8.380 nan 0.000 0.494 112 D N -0.029 120.361 120.400 -0.018 0.000 2.870 112 D HA -0.205 4.435 4.640 -0.000 0.000 0.228 112 D C -0.659 175.629 176.300 -0.020 0.000 1.147 112 D CA 0.610 54.589 54.000 -0.034 0.000 0.757 112 D CB -1.138 39.639 40.800 -0.038 0.000 1.091 112 D HN 0.417 nan 8.370 nan 0.000 0.429 113 L N 0.516 121.745 121.223 0.009 0.000 2.784 113 L HA 0.165 4.505 4.340 -0.000 0.000 0.241 113 L C 1.267 178.147 176.870 0.017 0.000 1.352 113 L CA -0.434 54.421 54.840 0.025 0.000 0.911 113 L CB 0.739 42.880 42.059 0.136 0.000 1.227 113 L HN -0.226 nan 8.230 nan 0.000 0.501 114 E N 0.491 120.696 120.200 0.009 0.000 2.204 114 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 114 E C 1.847 178.450 176.600 0.005 0.000 0.990 114 E CA 1.089 57.536 56.400 0.079 0.000 0.821 114 E CB -0.022 29.796 29.700 0.197 0.000 0.750 114 E HN 0.588 nan 8.360 nan 0.000 0.477 115 N N 0.016 118.629 118.700 -0.146 0.000 2.381 115 N HA -0.205 4.535 4.740 -0.000 0.000 0.182 115 N C 0.707 175.965 175.510 -0.419 0.000 1.025 115 N CA 1.088 53.939 53.050 -0.331 0.000 0.888 115 N CB -0.350 37.817 38.487 -0.533 0.000 0.965 115 N HN 0.385 nan 8.380 nan 0.000 0.438 116 Y N 0.013 120.299 120.300 -0.023 0.000 2.555 116 Y HA 0.279 4.829 4.550 -0.000 0.000 0.259 116 Y C 0.786 176.673 175.900 -0.023 0.000 1.179 116 Y CA -1.057 57.020 58.100 -0.038 0.000 1.230 116 Y CB 0.232 38.656 38.460 -0.061 0.000 1.146 116 Y HN 0.038 nan 8.280 nan 0.000 0.526 117 C N 4.293 123.646 119.300 0.087 0.000 2.637 117 C HA 0.106 4.566 4.460 -0.000 0.000 0.418 117 C C -0.309 174.703 174.990 0.036 0.000 1.319 117 C CA -1.696 57.362 59.018 0.067 0.000 1.949 117 C CB 0.613 28.396 27.740 0.072 0.000 2.639 117 C HN 0.344 nan 8.230 nan 0.000 0.594 118 P HA -0.089 nan 4.420 nan 0.000 0.222 118 P C 0.309 177.595 177.300 -0.023 0.000 1.147 118 P CA 1.540 64.639 63.100 -0.001 0.000 0.790 118 P CB 0.008 31.706 31.700 -0.003 0.000 0.780 119 K N -0.178 120.212 120.400 -0.017 0.000 2.593 119 K HA 0.210 4.530 4.320 -0.000 0.000 0.208 119 K C 0.724 177.288 176.600 -0.059 0.000 1.051 119 K CA -0.429 55.834 56.287 -0.041 0.000 1.111 119 K CB -0.282 32.203 32.500 -0.026 0.000 0.849 119 K HN 0.187 nan 8.250 nan 0.000 0.479 120 M N -0.078 119.493 119.600 -0.047 0.000 2.252 120 M HA 0.170 4.650 4.480 -0.000 0.000 0.329 120 M C -0.278 175.951 176.300 -0.119 0.000 1.101 120 M CA 0.679 55.943 55.300 -0.060 0.000 1.117 120 M CB -0.009 32.563 32.600 -0.047 0.000 1.563 120 M HN -0.084 nan 8.290 nan 0.000 0.445 121 I N 3.768 124.243 120.570 -0.158 0.000 2.382 121 I HA 0.358 4.528 4.170 -0.000 0.000 0.286 121 I C -0.737 175.293 176.117 -0.145 0.000 1.002 121 I CA -0.652 60.539 61.300 -0.181 0.000 1.135 121 I CB 1.148 38.985 38.000 -0.272 0.000 1.288 121 I HN 0.724 nan 8.210 nan 0.000 0.448 122 L N 5.218 126.365 121.223 -0.128 0.000 2.439 122 L HA 0.155 4.495 4.340 -0.000 0.000 0.269 122 L C 1.637 178.442 176.870 -0.110 0.000 1.179 122 L CA 0.084 54.844 54.840 -0.133 0.000 0.828 122 L CB 0.749 42.705 42.059 -0.172 0.000 1.106 122 L HN 0.634 nan 8.230 nan 0.000 0.467 123 T N 0.454 114.959 114.554 -0.081 0.000 2.803 123 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 123 T C -0.267 174.472 174.700 0.065 0.000 1.052 123 T CA 1.587 63.697 62.100 0.016 0.000 1.136 123 T CB -0.295 68.652 68.868 0.132 0.000 0.864 123 T HN 0.553 nan 8.240 nan 0.000 0.467 124 Y N -2.744 117.559 120.300 0.006 0.000 2.562 124 Y HA 0.659 5.209 4.550 -0.000 0.000 0.345 124 Y C 0.088 175.939 175.900 -0.082 0.000 1.045 124 Y CA -1.946 56.109 58.100 -0.074 0.000 1.028 124 Y CB 1.105 39.507 38.460 -0.098 0.000 1.297 124 Y HN -0.031 nan 8.280 nan 0.000 0.463 125 A N 0.414 123.290 122.820 0.092 0.000 2.905 125 A HA -0.072 4.248 4.320 -0.000 0.000 0.260 125 A C 0.159 177.713 177.584 -0.049 0.000 1.398 125 A CA 1.199 53.245 52.037 0.014 0.000 0.840 125 A CB -2.046 17.041 19.000 0.144 0.000 1.059 125 A HN 1.483 nan 8.150 nan 0.000 0.647 126 S N -1.377 114.271 115.700 -0.087 0.000 2.811 126 S HA 0.863 5.333 4.470 -0.000 0.000 0.311 126 S C -0.603 173.942 174.600 -0.092 0.000 1.152 126 S CA -0.492 57.653 58.200 -0.091 0.000 0.864 126 S CB 0.735 63.875 63.200 -0.100 0.000 1.226 126 S HN 0.717 nan 8.310 nan 0.000 0.541 127 I N 2.879 123.398 120.570 -0.085 0.000 2.389 127 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 127 I C -0.409 175.668 176.117 -0.066 0.000 0.999 127 I CA -0.413 60.852 61.300 -0.060 0.000 1.129 127 I CB 0.958 38.921 38.000 -0.060 0.000 1.288 127 I HN 0.719 nan 8.210 nan 0.000 0.444 128 Y N 5.529 125.738 120.300 -0.151 0.000 2.240 128 Y HA 0.097 4.647 4.550 -0.000 0.000 0.341 128 Y C 2.000 177.795 175.900 -0.174 0.000 1.326 128 Y CA 0.246 58.219 58.100 -0.212 0.000 1.569 128 Y CB 0.598 38.989 38.460 -0.114 0.000 1.426 128 Y HN 0.449 nan 8.280 nan 0.000 0.587 129 H N 0.272 118.852 119.070 -0.817 0.000 2.518 129 H HA -0.088 4.468 4.556 -0.000 0.000 0.289 129 H C 0.794 176.038 175.328 -0.140 0.000 1.051 129 H CA 1.579 57.337 56.048 -0.482 0.000 1.280 129 H CB -0.267 29.117 29.762 -0.631 0.000 1.380 129 H HN 0.583 nan 8.280 nan 0.000 0.566 130 D N -1.435 119.057 120.400 0.153 0.000 2.342 130 D HA 0.119 4.759 4.640 -0.000 0.000 0.221 130 D C 1.575 177.958 176.300 0.137 0.000 1.101 130 D CA 0.415 54.527 54.000 0.187 0.000 0.837 130 D CB -0.120 40.858 40.800 0.298 0.000 0.938 130 D HN 0.281 nan 8.370 nan 0.000 0.508 131 G N 0.254 109.108 108.800 0.090 0.000 2.162 131 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 131 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 131 G C 0.448 175.389 174.900 0.068 0.000 0.976 131 G CA 0.733 45.867 45.100 0.056 0.000 0.655 131 G HN 0.834 nan 8.290 nan 0.000 0.533 132 T N -1.301 113.329 114.554 0.127 0.000 2.945 132 T HA 0.739 5.089 4.350 -0.000 0.000 0.286 132 T C 0.654 175.391 174.700 0.062 0.000 1.025 132 T CA -0.924 61.252 62.100 0.126 0.000 1.039 132 T CB 2.034 71.059 68.868 0.263 0.000 1.068 132 T HN 0.463 nan 8.240 nan 0.000 0.497 133 I N 2.790 123.340 120.570 -0.034 0.000 2.692 133 I HA 0.181 4.351 4.170 -0.000 0.000 0.284 133 I C 1.253 177.146 176.117 -0.372 0.000 1.159 133 I CA -0.336 60.827 61.300 -0.228 0.000 1.423 133 I CB 0.781 38.562 38.000 -0.366 0.000 1.380 133 I HN 0.863 nan 8.210 nan 0.000 0.580 134 T N 3.086 117.440 114.554 -0.334 0.000 2.806 134 T HA 0.447 4.797 4.350 -0.000 0.000 0.290 134 T C -0.783 173.687 174.700 -0.383 0.000 0.966 134 T CA -0.523 61.419 62.100 -0.263 0.000 1.060 134 T CB 0.516 69.321 68.868 -0.104 0.000 0.927 134 T HN 0.288 nan 8.240 nan 0.000 0.485 135 Y N 1.078 121.364 120.300 -0.024 0.000 2.352 135 Y HA 0.584 5.134 4.550 -0.000 0.000 0.339 135 Y C 1.213 177.089 175.900 -0.038 0.000 0.992 135 Y CA -1.095 56.928 58.100 -0.129 0.000 1.100 135 Y CB 1.875 40.099 38.460 -0.393 0.000 1.192 135 Y HN 1.058 nan 8.280 nan 0.000 0.458 136 G N 0.660 109.523 108.800 0.104 0.000 2.489 136 G HA2 0.275 4.235 3.960 -0.000 0.000 0.271 136 G HA3 0.275 4.235 3.960 -0.000 0.000 0.271 136 G C 1.083 176.050 174.900 0.113 0.000 1.427 136 G CA -0.230 44.940 45.100 0.116 0.000 1.057 136 G HN 0.867 nan 8.290 nan 0.000 0.532 137 G N -1.855 107.040 108.800 0.159 0.000 2.848 137 G HA2 0.007 3.967 3.960 -0.000 0.000 0.208 137 G HA3 0.007 3.967 3.960 -0.000 0.000 0.208 137 G C 0.229 175.316 174.900 0.312 0.000 1.152 137 G CA 0.003 45.239 45.100 0.227 0.000 0.789 137 G HN 0.344 nan 8.290 nan 0.000 0.531 138 Y N 2.422 122.732 120.300 0.016 0.000 2.971 138 Y HA 0.357 4.907 4.550 -0.000 0.000 0.384 138 Y C 0.938 176.858 175.900 0.033 0.000 1.166 138 Y CA -1.164 56.930 58.100 -0.011 0.000 1.973 138 Y CB -0.973 37.458 38.460 -0.049 0.000 2.082 138 Y HN 0.206 nan 8.280 nan 0.000 0.420 139 S N -1.713 114.107 115.700 0.199 0.000 2.656 139 S HA 0.260 4.730 4.470 -0.000 0.000 0.273 139 S C 0.841 175.507 174.600 0.110 0.000 1.168 139 S CA -0.796 57.513 58.200 0.181 0.000 0.817 139 S CB 1.227 64.618 63.200 0.319 0.000 1.146 139 S HN 0.353 nan 8.310 nan 0.000 0.475 140 N N 0.868 119.636 118.700 0.114 0.000 2.188 140 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 140 N C 0.505 176.078 175.510 0.106 0.000 1.018 140 N CA 1.491 54.616 53.050 0.125 0.000 0.858 140 N CB -0.741 37.859 38.487 0.187 0.000 0.989 140 N HN 0.964 nan 8.380 nan 0.000 0.426 141 H N -2.235 116.789 119.070 -0.077 0.000 2.990 141 H HA 0.631 5.186 4.556 -0.000 0.000 0.343 141 H C -1.494 173.671 175.328 -0.272 0.000 1.270 141 H CA -0.992 54.943 56.048 -0.189 0.000 1.118 141 H CB 1.412 31.077 29.762 -0.161 0.000 1.861 141 H HN 0.053 nan 8.280 nan 0.000 0.544 142 M N 1.598 120.869 119.600 -0.547 0.000 2.593 142 M HA 0.559 5.039 4.480 -0.000 0.000 0.290 142 M C -2.085 173.967 176.300 -0.413 0.000 1.244 142 M CA -0.834 54.097 55.300 -0.615 0.000 0.857 142 M CB 2.326 34.388 32.600 -0.898 0.000 1.738 142 M HN 0.531 nan 8.290 nan 0.000 0.461 143 V N 2.794 122.597 119.914 -0.185 0.000 2.733 143 V HA 1.023 5.143 4.120 -0.000 0.000 0.306 143 V C -1.850 174.253 176.094 0.015 0.000 1.084 143 V CA 0.278 62.566 62.300 -0.020 0.000 0.905 143 V CB 1.598 33.416 31.823 -0.008 0.000 1.010 143 V HN 1.317 nan 8.190 nan 0.000 0.424 144 A N 5.026 127.929 122.820 0.137 0.000 2.594 144 A HA 0.605 4.925 4.320 -0.000 0.000 0.295 144 A C -0.701 177.019 177.584 0.226 0.000 1.071 144 A CA -0.749 51.385 52.037 0.161 0.000 0.685 144 A CB 1.542 20.696 19.000 0.256 0.000 1.285 144 A HN 0.932 nan 8.150 nan 0.000 0.405 145 N N 0.883 119.753 118.700 0.283 0.000 2.454 145 N HA -0.062 4.678 4.740 -0.000 0.000 0.254 145 N C 0.861 176.566 175.510 0.325 0.000 1.228 145 N CA 0.650 53.898 53.050 0.330 0.000 0.900 145 N CB 1.067 39.822 38.487 0.447 0.000 1.089 145 N HN 0.863 nan 8.380 nan 0.000 0.449 146 E N 3.031 123.364 120.200 0.222 0.000 2.187 146 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 146 E C 1.688 178.347 176.600 0.098 0.000 1.004 146 E CA 1.185 57.675 56.400 0.149 0.000 0.813 146 E CB 0.057 29.818 29.700 0.102 0.000 0.736 146 E HN 0.625 nan 8.360 nan 0.000 0.468 147 R N -0.818 119.733 120.500 0.085 0.000 2.193 147 R HA -0.147 4.193 4.340 -0.000 0.000 0.229 147 R C 0.827 176.880 176.300 -0.413 0.000 1.110 147 R CA 1.255 57.253 56.100 -0.171 0.000 0.988 147 R CB -0.012 30.140 30.300 -0.247 0.000 0.871 147 R HN 0.271 nan 8.270 nan 0.000 0.458 148 Y N -0.430 119.940 120.300 0.117 0.000 2.555 148 Y HA 0.283 4.833 4.550 -0.000 0.000 0.259 148 Y C -0.028 175.939 175.900 0.111 0.000 1.179 148 Y CA -0.586 57.583 58.100 0.115 0.000 1.230 148 Y CB 0.708 39.257 38.460 0.148 0.000 1.146 148 Y HN -0.090 nan 8.280 nan 0.000 0.526 149 I N 2.201 122.862 120.570 0.151 0.000 2.331 149 I HA 0.143 4.313 4.170 -0.000 0.000 0.292 149 I C -0.178 175.974 176.117 0.059 0.000 0.998 149 I CA -0.631 60.736 61.300 0.113 0.000 1.267 149 I CB 0.979 39.036 38.000 0.096 0.000 1.386 149 I HN -0.027 nan 8.210 nan 0.000 0.476 150 I N 6.813 127.427 120.570 0.074 0.000 2.353 150 I HA 0.294 4.464 4.170 -0.000 0.000 0.293 150 I C 0.635 176.817 176.117 0.110 0.000 0.992 150 I CA -0.639 60.704 61.300 0.072 0.000 1.268 150 I CB 1.030 39.090 38.000 0.100 0.000 1.387 150 I HN 0.380 nan 8.210 nan 0.000 0.478 151 R N 5.328 125.865 120.500 0.062 0.000 2.216 151 R HA 0.323 4.663 4.340 -0.000 0.000 0.332 151 R C -0.903 175.460 176.300 0.105 0.000 1.056 151 R CA -0.475 55.676 56.100 0.086 0.000 0.901 151 R CB 0.515 30.837 30.300 0.037 0.000 1.039 151 R HN 0.233 nan 8.270 nan 0.000 0.456 152 F N 4.447 124.380 119.950 -0.029 0.000 2.467 152 F HA 0.214 4.741 4.527 -0.000 0.000 0.362 152 F C -1.470 174.328 175.800 -0.003 0.000 1.090 152 F CA -2.083 55.911 58.000 -0.011 0.000 1.202 152 F CB 0.548 39.543 39.000 -0.009 0.000 1.113 152 F HN 0.320 nan 8.300 nan 0.000 0.541 153 P HA 0.018 nan 4.420 nan 0.000 0.269 153 P C 0.250 177.590 177.300 0.066 0.000 1.209 153 P CA 0.015 63.123 63.100 0.012 0.000 0.776 153 P CB 0.704 32.376 31.700 -0.048 0.000 0.876 154 D N 1.152 121.580 120.400 0.048 0.000 2.149 154 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 154 D C 1.019 177.347 176.300 0.045 0.000 0.990 154 D CA 1.346 55.376 54.000 0.051 0.000 0.839 154 D CB -0.416 40.402 40.800 0.031 0.000 0.948 154 D HN 0.491 nan 8.370 nan 0.000 0.460 155 N N 0.345 119.060 118.700 0.024 0.000 2.378 155 N HA 0.000 4.740 4.740 -0.000 0.000 0.243 155 N C -0.306 175.214 175.510 0.017 0.000 1.137 155 N CA -0.159 52.899 53.050 0.013 0.000 0.862 155 N CB 0.088 38.569 38.487 -0.011 0.000 1.116 155 N HN 0.091 nan 8.380 nan 0.000 0.499 156 M N 1.870 121.501 119.600 0.052 0.000 2.085 156 M HA 0.457 4.937 4.480 -0.000 0.000 0.309 156 M C -2.752 173.630 176.300 0.136 0.000 0.947 156 M CA -2.247 53.095 55.300 0.071 0.000 0.918 156 M CB 1.709 34.333 32.600 0.039 0.000 1.504 156 M HN -0.130 nan 8.290 nan 0.000 0.420 157 P HA 0.001 nan 4.420 nan 0.000 0.264 157 P C 0.462 177.821 177.300 0.098 0.000 1.193 157 P CA 0.133 63.269 63.100 0.060 0.000 0.763 157 P CB 0.641 32.347 31.700 0.010 0.000 0.810 158 L N 1.865 123.111 121.223 0.038 0.000 2.083 158 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 158 L C 2.103 178.867 176.870 -0.177 0.000 1.083 158 L CA 1.908 56.742 54.840 -0.010 0.000 0.752 158 L CB -0.751 41.353 42.059 0.076 0.000 0.899 158 L HN 0.415 nan 8.230 nan 0.000 0.433 159 D N -0.559 119.539 120.400 -0.502 0.000 2.149 159 D HA -0.101 4.539 4.640 -0.000 0.000 0.206 159 D C 2.110 178.308 176.300 -0.171 0.000 0.967 159 D CA 1.207 54.827 54.000 -0.634 0.000 0.848 159 D CB -0.902 39.325 40.800 -0.955 0.000 0.998 159 D HN 0.144 nan 8.370 nan 0.000 0.474 160 G N 0.085 108.830 108.800 -0.091 0.000 2.471 160 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.219 160 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.219 160 G C 1.561 176.506 174.900 0.076 0.000 1.125 160 G CA 0.708 45.815 45.100 0.011 0.000 0.775 160 G HN 0.496 nan 8.290 nan 0.000 0.548 161 G N 0.184 109.065 108.800 0.135 0.000 2.838 161 G HA2 0.310 4.270 3.960 -0.000 0.000 0.210 161 G HA3 0.310 4.270 3.960 -0.000 0.000 0.210 161 G C 1.787 176.885 174.900 0.330 0.000 1.153 161 G CA 1.109 46.341 45.100 0.219 0.000 0.778 161 G HN 0.490 nan 8.290 nan 0.000 0.539 162 A N 2.037 125.033 122.820 0.293 0.000 1.892 162 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 162 A C 0.535 178.287 177.584 0.280 0.000 1.188 162 A CA 1.749 53.971 52.037 0.308 0.000 0.631 162 A CB -1.114 18.016 19.000 0.218 0.000 0.822 162 A HN 0.334 nan 8.150 nan 0.000 0.447 163 P HA -0.078 nan 4.420 nan 0.000 0.225 163 P C 1.173 178.591 177.300 0.197 0.000 1.148 163 P CA 0.612 63.847 63.100 0.223 0.000 0.779 163 P CB -0.130 31.699 31.700 0.214 0.000 0.780 164 L N -1.548 119.783 121.223 0.179 0.000 2.191 164 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 164 L C 2.134 179.076 176.870 0.121 0.000 1.103 164 L CA 1.018 55.948 54.840 0.151 0.000 0.769 164 L CB -0.852 41.272 42.059 0.109 0.000 0.908 164 L HN 0.023 nan 8.230 nan 0.000 0.438 165 L N -1.412 119.908 121.223 0.161 0.000 2.265 165 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 165 L C 2.365 179.287 176.870 0.086 0.000 1.117 165 L CA 0.825 55.749 54.840 0.140 0.000 0.782 165 L CB -0.280 41.915 42.059 0.228 0.000 0.914 165 L HN 0.481 nan 8.230 nan 0.000 0.441 166 C N -1.889 117.473 119.300 0.104 0.000 2.726 166 C HA 0.356 4.816 4.460 -0.000 0.000 0.380 166 C C 2.934 177.973 174.990 0.082 0.000 1.691 166 C CA 0.431 59.474 59.018 0.041 0.000 2.388 166 C CB -0.370 27.391 27.740 0.035 0.000 2.227 166 C HN 0.417 nan 8.230 nan 0.000 0.647 167 A N 1.125 124.032 122.820 0.145 0.000 1.892 167 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 167 A C 2.295 179.956 177.584 0.128 0.000 1.188 167 A CA 2.703 54.829 52.037 0.148 0.000 0.631 167 A CB -1.615 17.491 19.000 0.176 0.000 0.822 167 A HN 0.858 nan 8.150 nan 0.000 0.447 168 G N -0.129 108.761 108.800 0.149 0.000 2.511 168 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 168 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 168 G C 1.495 176.391 174.900 -0.005 0.000 1.218 168 G CA 1.270 46.490 45.100 0.200 0.000 0.788 168 G HN 0.524 nan 8.290 nan 0.000 0.560 169 I N 1.156 121.701 120.570 -0.042 0.000 2.361 169 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 169 I C 2.709 178.815 176.117 -0.018 0.000 1.133 169 I CA 1.882 63.126 61.300 -0.093 0.000 1.413 169 I CB -0.591 37.355 38.000 -0.092 0.000 1.073 169 I HN 0.125 nan 8.210 nan 0.000 0.424 170 T N 0.041 114.600 114.554 0.009 0.000 2.833 170 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 170 T C 1.871 176.603 174.700 0.054 0.000 1.054 170 T CA 1.944 64.064 62.100 0.033 0.000 1.135 170 T CB -0.409 68.489 68.868 0.050 0.000 0.869 170 T HN 0.431 nan 8.240 nan 0.000 0.466 171 V N -1.487 118.454 119.914 0.046 0.000 2.949 171 V HA 0.165 4.285 4.120 -0.000 0.000 0.245 171 V C 2.028 178.129 176.094 0.011 0.000 1.086 171 V CA 0.395 62.726 62.300 0.051 0.000 1.097 171 V CB -1.071 30.800 31.823 0.080 0.000 0.762 171 V HN 0.387 nan 8.190 nan 0.000 0.470 172 Y N 1.966 122.090 120.300 -0.293 0.000 2.163 172 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 172 Y C 2.952 178.747 175.900 -0.174 0.000 1.136 172 Y CA 1.985 59.835 58.100 -0.415 0.000 1.147 172 Y CB -0.500 37.477 38.460 -0.806 0.000 0.987 172 Y HN 0.288 nan 8.280 nan 0.000 0.509 173 S N 0.537 116.332 115.700 0.159 0.000 2.359 173 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 173 S C -0.325 174.323 174.600 0.081 0.000 1.039 173 S CA 1.909 60.180 58.200 0.118 0.000 1.042 173 S CB -1.352 61.904 63.200 0.094 0.000 0.915 173 S HN 0.504 nan 8.310 nan 0.000 0.439 174 P HA -0.008 nan 4.420 nan 0.000 0.221 174 P C 1.575 179.036 177.300 0.269 0.000 1.150 174 P CA 0.816 64.124 63.100 0.346 0.000 0.800 174 P CB -0.206 31.713 31.700 0.364 0.000 0.787 175 L N -0.698 120.566 121.223 0.070 0.000 2.083 175 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 175 L C 2.716 179.477 176.870 -0.181 0.000 1.083 175 L CA 1.492 56.322 54.840 -0.017 0.000 0.752 175 L CB -0.639 41.428 42.059 0.014 0.000 0.899 175 L HN -0.058 nan 8.230 nan 0.000 0.433 176 K N -0.761 119.463 120.400 -0.292 0.000 2.021 176 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 176 K C 2.083 178.565 176.600 -0.196 0.000 1.047 176 K CA 1.260 57.328 56.287 -0.365 0.000 0.943 176 K CB -0.646 31.594 32.500 -0.433 0.000 0.725 176 K HN 0.147 nan 8.250 nan 0.000 0.439 177 Y N 0.886 121.040 120.300 -0.243 0.000 2.165 177 Y HA -0.196 4.353 4.550 -0.000 0.000 0.286 177 Y C 1.569 177.207 175.900 -0.437 0.000 1.155 177 Y CA 1.618 59.501 58.100 -0.362 0.000 1.164 177 Y CB -0.351 37.812 38.460 -0.495 0.000 0.978 177 Y HN -0.064 nan 8.280 nan 0.000 0.513 178 F N 0.251 120.156 119.950 -0.075 0.000 2.731 178 F HA 0.260 4.787 4.527 -0.000 0.000 0.304 178 F C 1.680 177.390 175.800 -0.150 0.000 1.133 178 F CA 0.485 58.408 58.000 -0.129 0.000 1.380 178 F CB -0.260 38.744 39.000 0.006 0.000 1.079 178 F HN 0.153 nan 8.300 nan 0.000 0.550 179 G N 1.096 109.838 108.800 -0.096 0.000 2.273 179 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.280 179 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.280 179 G C 0.588 175.446 174.900 -0.070 0.000 1.047 179 G CA 0.239 45.270 45.100 -0.115 0.000 0.869 179 G HN 0.499 nan 8.290 nan 0.000 0.502 180 L N 0.138 121.328 121.223 -0.054 0.000 2.700 180 L HA 0.225 4.565 4.340 -0.000 0.000 0.234 180 L C 1.342 178.161 176.870 -0.085 0.000 1.156 180 L CA 0.516 55.338 54.840 -0.030 0.000 0.946 180 L CB 0.232 42.310 42.059 0.031 0.000 1.216 180 L HN 0.366 nan 8.230 nan 0.000 0.493 181 D N -0.989 119.273 120.400 -0.231 0.000 2.427 181 D HA -0.001 4.639 4.640 -0.000 0.000 0.224 181 D C 0.273 176.427 176.300 -0.243 0.000 1.157 181 D CA -0.203 53.558 54.000 -0.398 0.000 0.828 181 D CB 0.044 40.206 40.800 -1.064 0.000 0.974 181 D HN 0.217 nan 8.370 nan 0.000 0.498 182 E N 1.547 121.670 120.200 -0.129 0.000 2.316 182 E HA 0.215 4.565 4.350 -0.000 0.000 0.275 182 E C -2.309 174.272 176.600 -0.032 0.000 1.029 182 E CA -1.785 54.567 56.400 -0.079 0.000 0.871 182 E CB 0.897 30.559 29.700 -0.063 0.000 1.022 182 E HN 0.107 nan 8.360 nan 0.000 0.418 183 P HA 0.003 nan 4.420 nan 0.000 0.268 183 P C 0.630 177.915 177.300 -0.025 0.000 1.205 183 P CA 0.629 63.734 63.100 0.008 0.000 0.771 183 P CB 0.762 32.477 31.700 0.025 0.000 0.858 184 G N 1.661 110.429 108.800 -0.053 0.000 2.336 184 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.233 184 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.233 184 G C 0.271 175.046 174.900 -0.208 0.000 1.053 184 G CA -0.178 44.857 45.100 -0.108 0.000 0.625 184 G HN 0.540 nan 8.290 nan 0.000 0.511 185 K N 1.094 121.418 120.400 -0.127 0.000 2.336 185 K HA 0.286 4.606 4.320 -0.000 0.000 0.262 185 K C -0.218 176.262 176.600 -0.199 0.000 0.992 185 K CA -0.036 56.190 56.287 -0.102 0.000 0.927 185 K CB 0.132 32.621 32.500 -0.020 0.000 0.956 185 K HN 0.460 nan 8.250 nan 0.000 0.495 186 H N 2.557 121.644 119.070 0.028 0.000 2.556 186 H HA 0.245 4.801 4.556 -0.000 0.000 0.310 186 H C -0.281 175.065 175.328 0.029 0.000 1.057 186 H CA -0.473 55.593 56.048 0.031 0.000 1.264 186 H CB 0.660 30.438 29.762 0.027 0.000 1.404 186 H HN 0.196 nan 8.280 nan 0.000 0.462 187 I N 2.279 122.916 120.570 0.112 0.000 2.474 187 I HA 0.286 4.456 4.170 -0.000 0.000 0.294 187 I C 0.994 177.152 176.117 0.069 0.000 1.005 187 I CA -0.585 60.763 61.300 0.079 0.000 1.113 187 I CB 1.713 39.753 38.000 0.067 0.000 1.289 187 I HN 0.571 nan 8.210 nan 0.000 0.436 188 G N 6.106 114.932 108.800 0.043 0.000 2.416 188 G HA2 0.697 4.657 3.960 -0.000 0.000 0.329 188 G HA3 0.697 4.657 3.960 -0.000 0.000 0.329 188 G C -0.844 174.061 174.900 0.008 0.000 1.173 188 G CA -0.308 44.806 45.100 0.022 0.000 0.929 188 G HN 0.324 nan 8.290 nan 0.000 0.475 189 I N 2.038 122.610 120.570 0.004 0.000 2.418 189 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 189 I C -0.250 175.854 176.117 -0.020 0.000 1.008 189 I CA -0.898 60.401 61.300 -0.002 0.000 1.104 189 I CB 1.503 39.506 38.000 0.005 0.000 1.264 189 I HN 0.073 nan 8.210 nan 0.000 0.438 190 V N 4.352 124.246 119.914 -0.032 0.000 2.370 190 V HA 0.778 4.898 4.120 -0.000 0.000 0.279 190 V C 0.586 176.646 176.094 -0.057 0.000 1.029 190 V CA -0.503 61.761 62.300 -0.059 0.000 0.870 190 V CB 0.923 32.702 31.823 -0.074 0.000 0.984 190 V HN 1.055 nan 8.190 nan 0.000 0.451 191 G N 4.335 113.109 108.800 -0.044 0.000 3.110 191 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.506 191 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.506 191 G C -0.849 174.086 174.900 0.058 0.000 1.077 191 G CA -0.579 44.517 45.100 -0.007 0.000 0.960 191 G HN 0.933 nan 8.290 nan 0.000 0.434 192 L N 3.439 124.734 121.223 0.121 0.000 2.423 192 L HA 0.635 4.975 4.340 -0.000 0.000 0.249 192 L C 1.109 178.140 176.870 0.269 0.000 1.276 192 L CA 1.065 56.004 54.840 0.165 0.000 1.199 192 L CB -0.206 42.008 42.059 0.258 0.000 1.407 192 L HN 0.802 nan 8.230 nan 0.000 0.410 193 G N 0.332 109.262 108.800 0.217 0.000 3.175 193 G HA2 0.426 4.386 3.960 -0.000 0.000 0.153 193 G HA3 0.426 4.386 3.960 -0.000 0.000 0.153 193 G C 0.758 175.837 174.900 0.298 0.000 1.216 193 G CA -0.001 45.263 45.100 0.275 0.000 0.943 193 G HN 0.384 nan 8.290 nan 0.000 0.611 194 G N -0.153 108.807 108.800 0.267 0.000 2.511 194 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.216 194 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.216 194 G C 1.734 176.828 174.900 0.324 0.000 1.218 194 G CA 1.183 46.479 45.100 0.326 0.000 0.788 194 G HN 0.289 nan 8.290 nan 0.000 0.560 195 L N 1.521 122.871 121.223 0.210 0.000 2.056 195 L HA 0.144 4.484 4.340 -0.000 0.000 0.207 195 L C 3.134 180.051 176.870 0.078 0.000 1.078 195 L CA 1.705 56.627 54.840 0.137 0.000 0.749 195 L CB -1.005 41.129 42.059 0.126 0.000 0.901 195 L HN 0.273 nan 8.230 nan 0.000 0.433 196 G N -0.679 108.175 108.800 0.090 0.000 2.491 196 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 196 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 196 G C 1.554 176.405 174.900 -0.083 0.000 1.180 196 G CA 1.193 46.309 45.100 0.026 0.000 0.774 196 G HN 0.620 nan 8.290 nan 0.000 0.562 197 H N 0.193 119.079 119.070 -0.305 0.000 2.423 197 H HA 0.064 4.620 4.556 -0.000 0.000 0.297 197 H C 2.343 177.341 175.328 -0.550 0.000 1.075 197 H CA 1.335 56.959 56.048 -0.707 0.000 1.342 197 H CB -0.758 28.321 29.762 -1.138 0.000 1.395 197 H HN 0.217 nan 8.280 nan 0.000 0.530 198 V N 1.640 121.074 119.914 -0.800 0.000 2.548 198 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 198 V C 3.152 179.150 176.094 -0.160 0.000 1.055 198 V CA 1.343 63.310 62.300 -0.554 0.000 1.065 198 V CB -1.017 30.645 31.823 -0.268 0.000 0.681 198 V HN 0.654 nan 8.190 nan 0.000 0.462 199 A N -0.078 122.702 122.820 -0.067 0.000 1.933 199 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 199 A C 2.376 179.951 177.584 -0.016 0.000 1.175 199 A CA 1.918 53.985 52.037 0.051 0.000 0.628 199 A CB -0.578 18.442 19.000 0.033 0.000 0.814 199 A HN 0.337 nan 8.150 nan 0.000 0.444 200 V N 0.356 120.187 119.914 -0.138 0.000 2.343 200 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 200 V C 2.437 178.440 176.094 -0.151 0.000 1.051 200 V CA 2.334 64.556 62.300 -0.131 0.000 1.036 200 V CB -0.706 30.999 31.823 -0.197 0.000 0.654 200 V HN 0.548 nan 8.190 nan 0.000 0.451 201 K N -0.581 119.657 120.400 -0.272 0.000 2.032 201 K HA -0.164 4.155 4.320 -0.000 0.000 0.209 201 K C 2.122 178.529 176.600 -0.322 0.000 1.048 201 K CA 1.840 57.946 56.287 -0.302 0.000 0.927 201 K CB -0.398 31.839 32.500 -0.439 0.000 0.712 201 K HN 0.398 nan 8.250 nan 0.000 0.441 202 F N 1.090 120.889 119.950 -0.252 0.000 2.146 202 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 202 F C 2.624 178.024 175.800 -0.665 0.000 1.096 202 F CA 1.018 58.738 58.000 -0.467 0.000 1.275 202 F CB -0.344 38.443 39.000 -0.355 0.000 1.008 202 F HN 0.052 nan 8.300 nan 0.000 0.480 203 A N -0.000 122.769 122.820 -0.086 0.000 1.908 203 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 203 A C 2.256 179.840 177.584 0.000 0.000 1.181 203 A CA 1.499 53.559 52.037 0.037 0.000 0.627 203 A CB -0.452 18.594 19.000 0.076 0.000 0.818 203 A HN 0.131 nan 8.150 nan 0.000 0.445 204 K N -0.209 120.161 120.400 -0.050 0.000 2.057 204 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 204 K C 2.225 178.805 176.600 -0.035 0.000 1.049 204 K CA 1.297 57.571 56.287 -0.023 0.000 0.931 204 K CB -0.750 31.736 32.500 -0.023 0.000 0.714 204 K HN 0.460 nan 8.250 nan 0.000 0.440 205 A N 0.507 123.245 122.820 -0.137 0.000 2.019 205 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 205 A C 1.697 179.284 177.584 0.004 0.000 1.164 205 A CA 1.064 53.012 52.037 -0.149 0.000 0.644 205 A CB -0.542 18.277 19.000 -0.301 0.000 0.805 205 A HN 0.161 nan 8.150 nan 0.000 0.449 206 F N -0.775 119.222 119.950 0.078 0.000 2.780 206 F HA 0.298 4.825 4.527 -0.000 0.000 0.299 206 F C 1.978 177.792 175.800 0.024 0.000 1.146 206 F CA 0.205 58.227 58.000 0.037 0.000 1.428 206 F CB -0.560 38.412 39.000 -0.047 0.000 1.115 206 F HN 0.374 nan 8.300 nan 0.000 0.583 207 G N -0.269 108.635 108.800 0.174 0.000 2.141 207 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.231 207 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.231 207 G C 0.333 175.266 174.900 0.056 0.000 0.984 207 G CA 0.195 45.355 45.100 0.100 0.000 0.660 207 G HN 0.294 nan 8.290 nan 0.000 0.525 208 S N 0.548 116.289 115.700 0.069 0.000 2.617 208 S HA 0.604 5.074 4.470 -0.000 0.000 0.269 208 S C 0.303 174.895 174.600 -0.015 0.000 1.292 208 S CA -0.472 57.736 58.200 0.013 0.000 1.010 208 S CB 1.388 64.620 63.200 0.053 0.000 0.944 208 S HN 0.274 nan 8.310 nan 0.000 0.536 209 K N 1.869 122.216 120.400 -0.087 0.000 2.227 209 K HA 0.461 4.781 4.320 -0.000 0.000 0.280 209 K C -0.905 175.719 176.600 0.041 0.000 1.041 209 K CA -0.337 55.923 56.287 -0.044 0.000 0.905 209 K CB 1.168 33.575 32.500 -0.154 0.000 1.068 209 K HN 0.337 nan 8.250 nan 0.000 0.470 210 V N 2.494 122.452 119.914 0.073 0.000 2.555 210 V HA 0.348 4.468 4.120 -0.000 0.000 0.302 210 V C 0.025 176.180 176.094 0.103 0.000 1.038 210 V CA -0.731 61.620 62.300 0.085 0.000 0.887 210 V CB 2.016 33.880 31.823 0.069 0.000 0.991 210 V HN 0.680 nan 8.190 nan 0.000 0.434 211 T N 3.972 118.580 114.554 0.091 0.000 2.779 211 T HA 0.532 4.882 4.350 -0.000 0.000 0.280 211 T C -0.410 174.319 174.700 0.048 0.000 0.987 211 T CA -0.302 61.844 62.100 0.076 0.000 0.966 211 T CB 1.565 70.465 68.868 0.052 0.000 0.933 211 T HN 0.349 nan 8.240 nan 0.000 0.442 212 V N 4.965 124.915 119.914 0.060 0.000 2.394 212 V HA 0.462 4.582 4.120 -0.000 0.000 0.282 212 V C -0.376 175.612 176.094 -0.176 0.000 1.031 212 V CA -0.711 61.603 62.300 0.024 0.000 0.881 212 V CB 1.190 33.139 31.823 0.210 0.000 0.982 212 V HN 0.723 nan 8.190 nan 0.000 0.451 213 I N 4.728 125.200 120.570 -0.164 0.000 2.355 213 I HA 0.548 4.718 4.170 -0.000 0.000 0.288 213 I C 0.164 176.150 176.117 -0.219 0.000 0.999 213 I CA 0.634 61.797 61.300 -0.230 0.000 1.163 213 I CB 1.686 39.609 38.000 -0.128 0.000 1.316 213 I HN 0.621 nan 8.210 nan 0.000 0.454 214 S N 2.528 118.027 115.700 -0.335 0.000 2.627 214 S HA 0.572 5.042 4.470 -0.000 0.000 0.283 214 S C 0.643 175.191 174.600 -0.088 0.000 1.127 214 S CA -0.035 58.071 58.200 -0.157 0.000 0.863 214 S CB 1.492 64.671 63.200 -0.036 0.000 1.121 214 S HN 0.700 nan 8.310 nan 0.000 0.479 215 T N -0.438 114.121 114.554 0.009 0.000 3.069 215 T HA 0.314 4.664 4.350 -0.000 0.000 0.252 215 T C 0.069 174.821 174.700 0.087 0.000 1.053 215 T CA -0.150 61.970 62.100 0.033 0.000 0.964 215 T CB -0.068 68.818 68.868 0.030 0.000 1.005 215 T HN 0.284 nan 8.240 nan 0.000 0.532 216 S N 3.340 119.132 115.700 0.154 0.000 2.528 216 S HA 0.383 4.853 4.470 -0.000 0.000 0.303 216 S C -2.062 172.713 174.600 0.292 0.000 1.123 216 S CA -1.036 57.277 58.200 0.189 0.000 1.138 216 S CB 1.548 64.852 63.200 0.172 0.000 0.984 216 S HN 0.143 nan 8.310 nan 0.000 0.474 217 P HA -0.143 nan 4.420 nan 0.000 0.219 217 P C 1.580 178.933 177.300 0.089 0.000 1.146 217 P CA 0.931 64.174 63.100 0.238 0.000 0.808 217 P CB 0.020 31.807 31.700 0.146 0.000 0.779 218 S N -0.936 114.802 115.700 0.064 0.000 2.507 218 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 218 S C 1.520 176.097 174.600 -0.038 0.000 0.988 218 S CA 0.840 59.040 58.200 0.000 0.000 0.944 218 S CB -0.764 62.441 63.200 0.008 0.000 0.762 218 S HN 0.217 nan 8.310 nan 0.000 0.526 219 K N 0.863 121.259 120.400 -0.006 0.000 2.404 219 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 219 K C 1.854 178.211 176.600 -0.405 0.000 1.023 219 K CA -0.049 56.229 56.287 -0.014 0.000 1.094 219 K CB 0.073 32.725 32.500 0.254 0.000 0.841 219 K HN 0.402 nan 8.250 nan 0.000 0.523 220 K N 1.736 121.634 120.400 -0.837 0.000 1.991 220 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 220 K C 1.620 177.857 176.600 -0.605 0.000 1.049 220 K CA 1.497 56.955 56.287 -1.383 0.000 0.932 220 K CB 0.195 32.156 32.500 -0.898 0.000 0.717 220 K HN -0.026 nan 8.250 nan 0.000 0.441 221 E N 0.865 120.863 120.200 -0.337 0.000 2.085 221 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 221 E C 1.961 178.441 176.600 -0.199 0.000 0.994 221 E CA 1.440 57.716 56.400 -0.208 0.000 0.801 221 E CB -0.091 29.522 29.700 -0.145 0.000 0.743 221 E HN 0.481 nan 8.360 nan 0.000 0.453 222 E N 0.572 120.650 120.200 -0.203 0.000 2.106 222 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 222 E C 2.057 178.475 176.600 -0.302 0.000 0.984 222 E CA 0.887 57.129 56.400 -0.264 0.000 0.806 222 E CB -0.093 29.509 29.700 -0.163 0.000 0.750 222 E HN 0.191 nan 8.360 nan 0.000 0.458 223 A N 1.284 124.046 122.820 -0.096 0.000 1.877 223 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 223 A C 2.192 179.832 177.584 0.093 0.000 1.186 223 A CA 1.153 53.281 52.037 0.151 0.000 0.620 223 A CB -0.574 18.566 19.000 0.233 0.000 0.822 223 A HN 0.106 nan 8.150 nan 0.000 0.443 224 L N -1.070 120.142 121.223 -0.017 0.000 2.049 224 L HA -0.090 4.250 4.340 -0.000 0.000 0.203 224 L C 2.444 179.301 176.870 -0.021 0.000 1.074 224 L CA 1.153 55.998 54.840 0.009 0.000 0.749 224 L CB -0.392 41.659 42.059 -0.013 0.000 0.907 224 L HN 0.201 nan 8.230 nan 0.000 0.439 225 K N 0.016 120.369 120.400 -0.079 0.000 2.186 225 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 225 K C 1.469 177.999 176.600 -0.116 0.000 1.052 225 K CA 0.996 57.232 56.287 -0.084 0.000 0.965 225 K CB -0.254 32.190 32.500 -0.093 0.000 0.746 225 K HN 0.453 nan 8.250 nan 0.000 0.457 226 N N -0.603 117.965 118.700 -0.221 0.000 2.482 226 N HA 0.119 4.859 4.740 -0.000 0.000 0.179 226 N C 1.404 176.781 175.510 -0.222 0.000 1.039 226 N CA 0.177 53.041 53.050 -0.311 0.000 0.884 226 N CB 0.181 38.328 38.487 -0.566 0.000 1.113 226 N HN 0.019 nan 8.380 nan 0.000 0.440 227 F N 0.199 120.136 119.950 -0.022 0.000 2.754 227 F HA 0.261 4.788 4.527 -0.000 0.000 0.297 227 F C 1.555 177.343 175.800 -0.020 0.000 1.122 227 F CA -0.100 57.881 58.000 -0.032 0.000 1.400 227 F CB 0.691 39.665 39.000 -0.044 0.000 1.117 227 F HN 0.028 nan 8.300 nan 0.000 0.587 228 G N 1.368 110.248 108.800 0.134 0.000 2.147 228 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 228 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 228 G C 0.236 175.196 174.900 0.101 0.000 1.005 228 G CA -0.122 45.031 45.100 0.089 0.000 0.713 228 G HN 0.580 nan 8.290 nan 0.000 0.515 229 A N -0.482 122.420 122.820 0.137 0.000 2.498 229 A HA 0.525 4.845 4.320 -0.000 0.000 0.239 229 A C 1.056 178.710 177.584 0.117 0.000 1.068 229 A CA 1.082 53.202 52.037 0.139 0.000 0.766 229 A CB 0.264 19.382 19.000 0.196 0.000 1.003 229 A HN 0.335 nan 8.150 nan 0.000 0.497 230 D N 0.006 120.473 120.400 0.111 0.000 2.249 230 D HA 0.132 4.772 4.640 -0.000 0.000 0.205 230 D C 0.083 176.451 176.300 0.114 0.000 0.962 230 D CA 1.482 55.543 54.000 0.103 0.000 0.860 230 D CB 0.233 41.096 40.800 0.106 0.000 0.955 230 D HN 0.370 nan 8.370 nan 0.000 0.505 231 S N -0.881 114.900 115.700 0.134 0.000 2.541 231 S HA 0.515 4.985 4.470 -0.000 0.000 0.271 231 S C -1.603 173.122 174.600 0.207 0.000 1.133 231 S CA -0.824 57.461 58.200 0.143 0.000 0.876 231 S CB 1.879 65.136 63.200 0.096 0.000 1.105 231 S HN 0.102 nan 8.310 nan 0.000 0.470 232 F N 2.707 122.684 119.950 0.045 0.000 2.536 232 F HA 0.665 5.192 4.527 -0.000 0.000 0.322 232 F C -1.674 174.150 175.800 0.039 0.000 1.144 232 F CA -0.702 57.327 58.000 0.047 0.000 0.924 232 F CB 0.620 39.650 39.000 0.050 0.000 1.181 232 F HN 0.413 nan 8.300 nan 0.000 0.438 233 L N 6.900 127.841 121.223 -0.470 0.000 2.341 233 L HA 0.575 4.915 4.340 -0.000 0.000 0.278 233 L C -0.878 175.711 176.870 -0.469 0.000 1.005 233 L CA -1.298 53.351 54.840 -0.318 0.000 0.818 233 L CB 1.903 43.859 42.059 -0.172 0.000 1.259 233 L HN 0.266 nan 8.230 nan 0.000 0.418 234 V N 1.994 121.765 119.914 -0.237 0.000 2.368 234 V HA 0.026 4.146 4.120 -0.000 0.000 0.266 234 V C 1.259 177.299 176.094 -0.090 0.000 1.045 234 V CA 0.114 62.324 62.300 -0.151 0.000 0.899 234 V CB 1.286 33.110 31.823 0.003 0.000 1.006 234 V HN 1.027 nan 8.190 nan 0.000 0.470 235 S N 4.904 120.549 115.700 -0.093 0.000 2.440 235 S HA -0.195 4.275 4.470 -0.000 0.000 0.238 235 S C 1.712 176.305 174.600 -0.013 0.000 1.010 235 S CA 0.938 59.110 58.200 -0.047 0.000 0.972 235 S CB -0.331 62.847 63.200 -0.036 0.000 0.774 235 S HN 0.765 nan 8.310 nan 0.000 0.501 236 R N 1.259 121.757 120.500 -0.004 0.000 2.148 236 R HA 0.097 4.437 4.340 -0.000 0.000 0.227 236 R C 0.300 176.608 176.300 0.014 0.000 1.103 236 R CA 1.091 57.199 56.100 0.013 0.000 0.983 236 R CB -0.310 30.005 30.300 0.024 0.000 0.874 236 R HN 0.356 nan 8.270 nan 0.000 0.451 237 D N 1.079 121.484 120.400 0.009 0.000 2.453 237 D HA -0.023 4.617 4.640 -0.000 0.000 0.223 237 D C 0.652 176.957 176.300 0.007 0.000 1.183 237 D CA 0.065 54.073 54.000 0.013 0.000 0.933 237 D CB 0.976 41.787 40.800 0.018 0.000 1.038 237 D HN 0.071 nan 8.370 nan 0.000 0.513 238 Q N 2.845 122.651 119.800 0.011 0.000 2.181 238 Q HA -0.218 4.122 4.340 -0.000 0.000 0.205 238 Q C 1.468 177.474 176.000 0.010 0.000 0.980 238 Q CA 1.347 57.156 55.803 0.011 0.000 0.862 238 Q CB 0.250 28.997 28.738 0.014 0.000 0.905 238 Q HN 0.672 nan 8.270 nan 0.000 0.429 239 E N 0.139 120.346 120.200 0.012 0.000 2.031 239 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 239 E C 2.025 178.631 176.600 0.010 0.000 0.994 239 E CA 1.409 57.816 56.400 0.012 0.000 0.800 239 E CB -0.122 29.587 29.700 0.015 0.000 0.752 239 E HN 0.462 nan 8.360 nan 0.000 0.447 240 Q N -0.590 119.216 119.800 0.010 0.000 2.124 240 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 240 Q C 2.201 178.200 176.000 -0.002 0.000 0.977 240 Q CA 1.537 57.345 55.803 0.008 0.000 0.850 240 Q CB 0.037 28.782 28.738 0.012 0.000 0.901 240 Q HN 0.321 nan 8.270 nan 0.000 0.429 241 M N 0.199 119.795 119.600 -0.007 0.000 2.086 241 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 241 M C 2.178 178.476 176.300 -0.004 0.000 1.067 241 M CA 1.690 56.983 55.300 -0.011 0.000 1.116 241 M CB -1.071 31.523 32.600 -0.010 0.000 1.348 241 M HN 0.382 nan 8.290 nan 0.000 0.407 242 Q N -0.117 119.685 119.800 0.002 0.000 2.170 242 Q HA -0.106 4.234 4.340 -0.000 0.000 0.203 242 Q C 1.869 177.870 176.000 0.001 0.000 0.976 242 Q CA 1.681 57.487 55.803 0.004 0.000 0.858 242 Q CB -0.008 28.735 28.738 0.007 0.000 0.907 242 Q HN 0.506 nan 8.270 nan 0.000 0.433 243 A N 0.017 122.838 122.820 0.001 0.000 2.067 243 A HA 0.077 4.397 4.320 -0.000 0.000 0.219 243 A C 1.860 179.441 177.584 -0.006 0.000 1.158 243 A CA 1.207 53.244 52.037 0.000 0.000 0.661 243 A CB -0.292 18.711 19.000 0.005 0.000 0.801 243 A HN 0.441 nan 8.150 nan 0.000 0.452 244 A N -0.698 122.117 122.820 -0.009 0.000 2.460 244 A HA 0.653 4.973 4.320 -0.000 0.000 0.258 244 A C 1.054 178.627 177.584 -0.018 0.000 1.300 244 A CA 0.420 52.447 52.037 -0.017 0.000 0.913 244 A CB -0.849 18.141 19.000 -0.017 0.000 1.031 244 A HN 0.892 nan 8.150 nan 0.000 0.512 245 A N -0.305 122.509 122.820 -0.010 0.000 2.540 245 A HA 0.425 4.745 4.320 -0.000 0.000 0.239 245 A C 1.510 179.087 177.584 -0.010 0.000 1.061 245 A CA 0.595 52.630 52.037 -0.004 0.000 0.758 245 A CB -0.663 18.337 19.000 0.001 0.000 0.991 245 A HN 1.972 nan 8.150 nan 0.000 0.502 246 G N 2.025 110.825 108.800 -0.001 0.000 2.356 246 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.296 246 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.296 246 G C 0.620 175.503 174.900 -0.028 0.000 1.022 246 G CA 1.372 46.471 45.100 -0.002 0.000 0.961 246 G HN 2.071 nan 8.290 nan 0.000 0.510 247 T N -2.995 111.532 114.554 -0.045 0.000 2.971 247 T HA 0.521 4.871 4.350 -0.000 0.000 0.252 247 T C 0.881 175.526 174.700 -0.091 0.000 1.022 247 T CA 0.091 62.122 62.100 -0.115 0.000 0.980 247 T CB 0.457 69.243 68.868 -0.137 0.000 1.044 247 T HN 0.412 nan 8.240 nan 0.000 0.501 248 L N 1.837 123.058 121.223 -0.004 0.000 2.317 248 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 248 L C 0.498 177.410 176.870 0.070 0.000 1.024 248 L CA -0.865 54.009 54.840 0.057 0.000 0.810 248 L CB 1.551 43.636 42.059 0.043 0.000 1.240 248 L HN -0.016 nan 8.230 nan 0.000 0.427 249 D N 1.859 122.319 120.400 0.100 0.000 2.213 249 D HA 0.081 4.721 4.640 -0.000 0.000 0.205 249 D C 0.696 177.031 176.300 0.058 0.000 0.961 249 D CA 0.716 54.764 54.000 0.081 0.000 0.853 249 D CB 0.903 41.753 40.800 0.082 0.000 0.967 249 D HN 0.725 nan 8.370 nan 0.000 0.496 250 G N 0.031 108.860 108.800 0.048 0.000 2.646 250 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 250 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 250 G C -1.616 173.288 174.900 0.006 0.000 1.445 250 G CA -0.607 44.504 45.100 0.019 0.000 0.814 250 G HN -0.010 nan 8.290 nan 0.000 0.495 251 I N 0.833 121.386 120.570 -0.029 0.000 2.619 251 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 251 I C -0.927 175.161 176.117 -0.049 0.000 1.100 251 I CA -0.922 60.356 61.300 -0.037 0.000 1.043 251 I CB 2.409 40.369 38.000 -0.066 0.000 1.239 251 I HN 0.156 nan 8.210 nan 0.000 0.420 252 I N 4.504 125.060 120.570 -0.023 0.000 2.328 252 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 252 I C -0.430 175.679 176.117 -0.015 0.000 1.012 252 I CA -0.223 61.068 61.300 -0.015 0.000 1.195 252 I CB 1.148 39.158 38.000 0.017 0.000 1.350 252 I HN 0.495 nan 8.210 nan 0.000 0.464 253 D N 4.908 125.298 120.400 -0.017 0.000 2.373 253 D HA 0.189 4.829 4.640 -0.000 0.000 0.227 253 D C 0.987 177.290 176.300 0.006 0.000 1.091 253 D CA -0.095 53.901 54.000 -0.006 0.000 0.840 253 D CB 1.390 42.209 40.800 0.032 0.000 1.060 253 D HN 0.639 nan 8.370 nan 0.000 0.502 254 T N 0.103 114.649 114.554 -0.013 0.000 3.054 254 T HA 0.127 4.476 4.350 -0.000 0.000 0.255 254 T C 0.789 175.476 174.700 -0.021 0.000 1.035 254 T CA -0.276 61.831 62.100 0.012 0.000 0.941 254 T CB -0.144 68.747 68.868 0.038 0.000 1.026 254 T HN 0.089 nan 8.240 nan 0.000 0.533 255 V N 4.045 123.883 119.914 -0.128 0.000 2.584 255 V HA 0.048 4.168 4.120 -0.000 0.000 0.303 255 V C 1.586 177.635 176.094 -0.076 0.000 1.035 255 V CA 0.780 62.949 62.300 -0.218 0.000 1.172 255 V CB 0.344 31.735 31.823 -0.719 0.000 0.896 255 V HN 0.758 nan 8.190 nan 0.000 0.486 256 S N 2.635 118.291 115.700 -0.074 0.000 2.671 256 S HA 0.536 5.006 4.470 -0.000 0.000 0.220 256 S C 0.369 175.001 174.600 0.053 0.000 0.951 256 S CA 0.217 58.385 58.200 -0.053 0.000 0.932 256 S CB 0.072 62.976 63.200 -0.492 0.000 0.777 256 S HN 1.177 nan 8.310 nan 0.000 0.508 257 A N 0.382 123.245 122.820 0.073 0.000 2.593 257 A HA 0.715 5.035 4.320 -0.000 0.000 0.290 257 A C -0.577 177.137 177.584 0.217 0.000 1.126 257 A CA -0.783 51.331 52.037 0.128 0.000 0.695 257 A CB 0.787 19.847 19.000 0.099 0.000 1.290 257 A HN 0.241 nan 8.150 nan 0.000 0.414 258 V N 3.445 123.460 119.914 0.168 0.000 2.585 258 V HA 0.359 4.479 4.120 -0.000 0.000 0.296 258 V C 0.103 176.318 176.094 0.201 0.000 1.035 258 V CA 0.521 62.910 62.300 0.148 0.000 1.084 258 V CB -0.215 31.651 31.823 0.071 0.000 0.953 258 V HN 1.028 nan 8.190 nan 0.000 0.483 259 H N 3.503 122.580 119.070 0.012 0.000 3.016 259 H HA 0.558 5.114 4.556 -0.000 0.000 0.362 259 H C -3.181 172.146 175.328 -0.002 0.000 1.233 259 H CA -2.816 53.234 56.048 0.004 0.000 1.124 259 H CB 1.286 31.046 29.762 -0.004 0.000 1.850 259 H HN 0.338 nan 8.280 nan 0.000 0.549 260 P HA 0.142 nan 4.420 nan 0.000 0.271 260 P C 0.849 178.078 177.300 -0.119 0.000 1.220 260 P CA -0.201 62.863 63.100 -0.060 0.000 0.768 260 P CB 1.086 32.793 31.700 0.012 0.000 0.848 261 L N 2.280 123.425 121.223 -0.130 0.000 2.298 261 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 261 L C 2.032 178.876 176.870 -0.044 0.000 1.084 261 L CA 0.214 54.947 54.840 -0.179 0.000 0.816 261 L CB -0.490 41.491 42.059 -0.130 0.000 0.967 261 L HN 0.358 nan 8.230 nan 0.000 0.460 262 L N 1.839 123.137 121.223 0.126 0.000 2.010 262 L HA -0.172 4.168 4.340 -0.000 0.000 0.219 262 L C -0.481 176.470 176.870 0.136 0.000 1.077 262 L CA 2.467 57.432 54.840 0.209 0.000 0.773 262 L CB -1.605 40.529 42.059 0.126 0.000 0.892 262 L HN 0.085 nan 8.230 nan 0.000 0.436 263 P HA -0.140 nan 4.420 nan 0.000 0.218 263 P C 2.091 179.389 177.300 -0.004 0.000 1.149 263 P CA 1.399 64.516 63.100 0.027 0.000 0.817 263 P CB -0.040 31.667 31.700 0.013 0.000 0.785 264 L N -2.746 118.430 121.223 -0.078 0.000 2.056 264 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 264 L C 2.245 179.025 176.870 -0.149 0.000 1.078 264 L CA 1.315 56.058 54.840 -0.161 0.000 0.749 264 L CB -0.977 40.909 42.059 -0.287 0.000 0.901 264 L HN -0.086 nan 8.230 nan 0.000 0.433 265 F N 0.598 120.546 119.950 -0.003 0.000 2.216 265 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 265 F C 2.509 178.306 175.800 -0.006 0.000 1.085 265 F CA 1.211 59.207 58.000 -0.007 0.000 1.326 265 F CB -1.291 37.705 39.000 -0.007 0.000 1.027 265 F HN 0.015 nan 8.300 nan 0.000 0.497 266 G N -0.021 108.878 108.800 0.165 0.000 2.432 266 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 266 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 266 G C 1.699 176.631 174.900 0.053 0.000 1.135 266 G CA 0.633 45.788 45.100 0.092 0.000 0.767 266 G HN 0.357 nan 8.290 nan 0.000 0.550 267 L N -0.037 121.206 121.223 0.033 0.000 2.291 267 L HA 0.215 4.555 4.340 -0.000 0.000 0.214 267 L C 1.056 177.938 176.870 0.021 0.000 1.120 267 L CA -0.213 54.633 54.840 0.010 0.000 0.799 267 L CB -0.305 41.747 42.059 -0.012 0.000 0.925 267 L HN 0.105 nan 8.230 nan 0.000 0.446 268 L N 0.530 121.782 121.223 0.048 0.000 2.426 268 L HA 0.102 4.442 4.340 -0.000 0.000 0.271 268 L C 0.555 177.458 176.870 0.056 0.000 1.169 268 L CA 0.038 54.914 54.840 0.060 0.000 0.836 268 L CB 0.564 42.685 42.059 0.104 0.000 1.112 268 L HN 0.062 nan 8.230 nan 0.000 0.465 269 K N 1.058 121.490 120.400 0.053 0.000 2.118 269 K HA 0.173 4.493 4.320 -0.000 0.000 0.240 269 K C 0.190 176.835 176.600 0.075 0.000 1.035 269 K CA -0.533 55.785 56.287 0.052 0.000 0.899 269 K CB 0.790 33.321 32.500 0.053 0.000 1.085 269 K HN 0.532 nan 8.250 nan 0.000 0.498 270 S N 0.709 116.461 115.700 0.086 0.000 2.558 270 S HA -0.087 4.383 4.470 -0.000 0.000 0.288 270 S C 0.289 175.023 174.600 0.223 0.000 1.318 270 S CA 0.352 58.627 58.200 0.125 0.000 1.056 270 S CB -0.193 63.114 63.200 0.180 0.000 0.853 270 S HN 0.794 nan 8.310 nan 0.000 0.505 271 H N -0.004 119.076 119.070 0.016 0.000 3.211 271 H HA -0.153 4.403 4.556 -0.000 0.000 0.240 271 H C 0.858 176.203 175.328 0.029 0.000 1.148 271 H CA 0.646 56.705 56.048 0.018 0.000 1.160 271 H CB -1.871 27.898 29.762 0.012 0.000 1.232 271 H HN 0.772 nan 8.280 nan 0.000 0.321 272 G N 0.943 109.813 108.800 0.117 0.000 2.636 272 G HA2 0.360 4.320 3.960 -0.000 0.000 0.246 272 G HA3 0.360 4.320 3.960 -0.000 0.000 0.246 272 G C -0.033 174.913 174.900 0.078 0.000 1.216 272 G CA -0.393 44.763 45.100 0.093 0.000 0.854 272 G HN 0.167 nan 8.290 nan 0.000 0.572 273 K N -0.066 120.362 120.400 0.046 0.000 2.345 273 K HA 0.411 4.731 4.320 -0.000 0.000 0.255 273 K C -1.354 175.216 176.600 -0.050 0.000 0.934 273 K CA -0.818 55.466 56.287 -0.005 0.000 0.801 273 K CB 2.474 34.940 32.500 -0.057 0.000 1.137 273 K HN 0.258 nan 8.250 nan 0.000 0.424 274 L N 4.499 125.690 121.223 -0.052 0.000 2.280 274 L HA 0.420 4.760 4.340 -0.000 0.000 0.287 274 L C -1.200 175.567 176.870 -0.172 0.000 1.023 274 L CA -0.568 54.201 54.840 -0.119 0.000 0.819 274 L CB 0.760 42.705 42.059 -0.190 0.000 1.212 274 L HN 0.503 nan 8.230 nan 0.000 0.420 275 I N 6.670 127.122 120.570 -0.196 0.000 2.330 275 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 275 I C -0.246 175.810 176.117 -0.102 0.000 1.001 275 I CA -0.526 60.635 61.300 -0.232 0.000 1.193 275 I CB 1.213 39.044 38.000 -0.282 0.000 1.345 275 I HN 0.533 nan 8.210 nan 0.000 0.461 276 L N 6.861 128.045 121.223 -0.066 0.000 2.265 276 L HA 0.353 4.693 4.340 -0.000 0.000 0.288 276 L C 1.054 177.936 176.870 0.019 0.000 1.058 276 L CA -0.325 54.510 54.840 -0.008 0.000 0.809 276 L CB 1.375 43.436 42.059 0.003 0.000 1.179 276 L HN 0.577 nan 8.230 nan 0.000 0.429 277 V N -0.618 119.318 119.914 0.037 0.000 3.562 277 V HA 0.356 4.476 4.120 -0.000 0.000 0.270 277 V C 0.917 177.051 176.094 0.067 0.000 1.418 277 V CA 0.181 62.513 62.300 0.054 0.000 1.033 277 V CB 0.139 32.000 31.823 0.063 0.000 0.820 277 V HN 0.675 nan 8.190 nan 0.000 0.441 278 G N 0.533 109.375 108.800 0.071 0.000 2.594 278 G HA2 0.503 4.463 3.960 -0.000 0.000 0.243 278 G HA3 0.503 4.463 3.960 -0.000 0.000 0.243 278 G C 0.120 175.075 174.900 0.091 0.000 1.229 278 G CA 0.163 45.318 45.100 0.091 0.000 0.843 278 G HN 1.171 nan 8.290 nan 0.000 0.578 279 A N 2.795 125.692 122.820 0.128 0.000 3.165 279 A HA 0.641 4.961 4.320 -0.000 0.000 0.331 279 A C -2.301 175.353 177.584 0.117 0.000 1.034 279 A CA -1.209 50.875 52.037 0.078 0.000 0.906 279 A CB 0.571 19.597 19.000 0.043 0.000 1.054 279 A HN 0.474 nan 8.150 nan 0.000 0.484 280 P HA -0.046 nan 4.420 nan 0.000 0.266 280 P C 1.056 178.423 177.300 0.111 0.000 1.193 280 P CA 0.136 63.302 63.100 0.109 0.000 0.770 280 P CB 0.844 32.611 31.700 0.111 0.000 0.836 281 E N 3.583 123.845 120.200 0.103 0.000 2.204 281 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 281 E C -0.130 176.515 176.600 0.076 0.000 0.989 281 E CA 1.665 58.127 56.400 0.105 0.000 0.824 281 E CB -0.069 29.664 29.700 0.055 0.000 0.756 281 E HN 0.469 nan 8.360 nan 0.000 0.477 282 K N 0.978 121.415 120.400 0.060 0.000 2.395 282 K HA 0.454 4.774 4.320 -0.000 0.000 0.245 282 K C -2.532 174.087 176.600 0.032 0.000 1.017 282 K CA -2.393 53.919 56.287 0.042 0.000 0.852 282 K CB 1.722 34.244 32.500 0.037 0.000 1.311 282 K HN -0.046 nan 8.250 nan 0.000 0.452 283 P HA 0.078 nan 4.420 nan 0.000 0.269 283 P C -0.748 176.551 177.300 -0.001 0.000 1.215 283 P CA -0.016 63.089 63.100 0.010 0.000 0.780 283 P CB 0.617 32.322 31.700 0.009 0.000 0.898 284 L N 0.761 121.975 121.223 -0.016 0.000 2.400 284 L HA 0.378 4.718 4.340 -0.000 0.000 0.264 284 L C 0.977 177.831 176.870 -0.027 0.000 1.061 284 L CA -0.824 53.989 54.840 -0.046 0.000 0.799 284 L CB 0.569 42.575 42.059 -0.087 0.000 1.240 284 L HN 0.323 nan 8.230 nan 0.000 0.461 285 E N 1.504 121.684 120.200 -0.032 0.000 2.115 285 E HA 0.331 4.681 4.350 -0.000 0.000 0.282 285 E C -1.260 175.356 176.600 0.028 0.000 0.987 285 E CA -0.576 55.820 56.400 -0.006 0.000 0.797 285 E CB 1.768 31.464 29.700 -0.006 0.000 1.086 285 E HN 0.159 nan 8.360 nan 0.000 0.397 286 L N 6.365 127.604 121.223 0.027 0.000 2.295 286 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 286 L C -2.557 174.304 176.870 -0.015 0.000 1.018 286 L CA -1.848 53.021 54.840 0.049 0.000 0.841 286 L CB 0.957 43.036 42.059 0.033 0.000 1.218 286 L HN 0.281 nan 8.230 nan 0.000 0.424 287 P HA 0.365 nan 4.420 nan 0.000 0.287 287 P C 0.438 177.657 177.300 -0.134 0.000 1.307 287 P CA -0.298 62.763 63.100 -0.065 0.000 0.777 287 P CB 1.589 33.289 31.700 -0.001 0.000 0.883 288 A N 3.224 125.948 122.820 -0.161 0.000 1.917 288 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 288 A C 1.879 179.425 177.584 -0.062 0.000 1.182 288 A CA 1.426 53.368 52.037 -0.159 0.000 0.633 288 A CB -1.581 17.295 19.000 -0.207 0.000 0.819 288 A HN 0.582 nan 8.150 nan 0.000 0.448 289 F N 0.365 120.239 119.950 -0.127 0.000 2.202 289 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 289 F C 2.701 178.399 175.800 -0.170 0.000 1.082 289 F CA 0.797 58.724 58.000 -0.121 0.000 1.313 289 F CB -0.033 38.919 39.000 -0.079 0.000 1.024 289 F HN 0.199 nan 8.300 nan 0.000 0.495 290 S N 0.399 116.068 115.700 -0.052 0.000 2.419 290 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 290 S C 1.824 176.165 174.600 -0.431 0.000 1.016 290 S CA 0.819 58.862 58.200 -0.263 0.000 0.974 290 S CB -0.154 62.772 63.200 -0.456 0.000 0.786 290 S HN 0.315 nan 8.310 nan 0.000 0.492 291 L N 0.059 121.046 121.223 -0.394 0.000 2.286 291 L HA 0.206 4.546 4.340 -0.000 0.000 0.203 291 L C 1.990 178.760 176.870 -0.167 0.000 1.068 291 L CA 0.517 55.163 54.840 -0.323 0.000 0.811 291 L CB -0.368 41.515 42.059 -0.294 0.000 0.989 291 L HN 0.250 nan 8.230 nan 0.000 0.467 292 I N 0.751 121.267 120.570 -0.089 0.000 2.226 292 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 292 I C 1.525 177.599 176.117 -0.073 0.000 1.100 292 I CA 0.587 61.863 61.300 -0.041 0.000 1.374 292 I CB -0.236 37.806 38.000 0.071 0.000 1.057 292 I HN 0.124 nan 8.210 nan 0.000 0.413 293 A N 1.208 123.978 122.820 -0.083 0.000 2.906 293 A HA 0.461 4.781 4.320 -0.000 0.000 0.289 293 A C 1.069 178.593 177.584 -0.100 0.000 1.675 293 A CA 0.629 52.603 52.037 -0.106 0.000 1.372 293 A CB -1.063 17.861 19.000 -0.127 0.000 1.091 293 A HN 0.678 nan 8.150 nan 0.000 0.579 294 G N 1.110 109.838 108.800 -0.120 0.000 2.205 294 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.180 294 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.180 294 G C 0.388 175.097 174.900 -0.318 0.000 1.004 294 G CA 0.080 45.092 45.100 -0.146 0.000 0.670 294 G HN 1.496 nan 8.290 nan 0.000 0.496 295 R N -0.004 120.325 120.500 -0.285 0.000 3.251 295 R HA -0.192 4.148 4.340 -0.000 0.000 0.249 295 R C 0.335 176.468 176.300 -0.279 0.000 0.949 295 R CA 1.591 57.496 56.100 -0.325 0.000 0.645 295 R CB -1.464 28.535 30.300 -0.502 0.000 1.065 295 R HN 0.633 nan 8.270 nan 0.000 0.452 296 K N 0.708 121.008 120.400 -0.166 0.000 2.098 296 K HA 0.506 4.826 4.320 -0.000 0.000 0.244 296 K C 0.376 176.954 176.600 -0.038 0.000 1.014 296 K CA -0.433 55.813 56.287 -0.068 0.000 0.917 296 K CB 0.860 33.350 32.500 -0.016 0.000 1.072 296 K HN 0.181 nan 8.250 nan 0.000 0.477 297 I N 0.717 121.310 120.570 0.038 0.000 2.689 297 I HA 0.311 4.481 4.170 -0.000 0.000 0.299 297 I C -1.228 174.951 176.117 0.103 0.000 1.059 297 I CA -1.158 60.169 61.300 0.045 0.000 1.055 297 I CB 2.256 40.277 38.000 0.036 0.000 1.243 297 I HN 0.200 nan 8.210 nan 0.000 0.425 298 V N 5.140 125.108 119.914 0.090 0.000 2.483 298 V HA 0.906 5.026 4.120 -0.000 0.000 0.297 298 V C -0.655 175.440 176.094 0.002 0.000 1.027 298 V CA 0.017 62.373 62.300 0.092 0.000 0.855 298 V CB 1.403 33.359 31.823 0.221 0.000 0.995 298 V HN 0.879 nan 8.190 nan 0.000 0.424 299 A N 4.524 127.286 122.820 -0.096 0.000 2.486 299 A HA 1.042 5.362 4.320 -0.000 0.000 0.289 299 A C -0.043 177.501 177.584 -0.067 0.000 1.176 299 A CA -0.250 51.739 52.037 -0.080 0.000 0.757 299 A CB 1.916 20.811 19.000 -0.175 0.000 1.337 299 A HN 1.537 nan 8.150 nan 0.000 0.423 300 G N -0.913 107.903 108.800 0.027 0.000 2.537 300 G HA2 0.614 4.573 3.960 -0.000 0.000 0.308 300 G HA3 0.614 4.573 3.960 -0.000 0.000 0.308 300 G C -0.919 174.064 174.900 0.138 0.000 1.237 300 G CA -0.063 45.066 45.100 0.049 0.000 0.968 300 G HN 1.288 nan 8.290 nan 0.000 0.481 301 S N -1.312 114.476 115.700 0.147 0.000 2.533 301 S HA 0.735 5.205 4.470 -0.000 0.000 0.271 301 S C -0.373 174.329 174.600 0.170 0.000 1.143 301 S CA -0.123 58.213 58.200 0.226 0.000 0.891 301 S CB 1.548 64.912 63.200 0.273 0.000 1.105 301 S HN 1.423 nan 8.310 nan 0.000 0.468 302 G N 3.601 112.521 108.800 0.200 0.000 2.544 302 G HA2 0.596 4.556 3.960 -0.000 0.000 0.313 302 G HA3 0.596 4.556 3.960 -0.000 0.000 0.313 302 G C 0.517 175.357 174.900 -0.101 0.000 1.316 302 G CA -0.365 44.751 45.100 0.026 0.000 0.944 302 G HN 1.493 nan 8.290 nan 0.000 0.489 303 I N 0.641 121.167 120.570 -0.073 0.000 4.908 303 I HA -0.237 3.933 4.170 -0.000 0.000 0.038 303 I C 0.631 176.685 176.117 -0.104 0.000 0.635 303 I CA 1.265 62.510 61.300 -0.093 0.000 0.213 303 I CB -0.999 36.920 38.000 -0.136 0.000 0.323 303 I HN 1.247 nan 8.210 nan 0.000 0.152 304 G N -0.634 108.077 108.800 -0.148 0.000 2.576 304 G HA2 0.602 4.562 3.960 -0.000 0.000 0.290 304 G HA3 0.602 4.562 3.960 -0.000 0.000 0.290 304 G C -0.546 174.267 174.900 -0.144 0.000 1.442 304 G CA -0.271 44.750 45.100 -0.132 0.000 0.792 304 G HN 1.264 nan 8.290 nan 0.000 0.491 305 G N -0.531 108.199 108.800 -0.116 0.000 2.599 305 G HA2 0.432 4.391 3.960 -0.000 0.000 0.264 305 G HA3 0.432 4.391 3.960 -0.000 0.000 0.264 305 G C 1.187 176.037 174.900 -0.083 0.000 1.200 305 G CA -0.466 44.578 45.100 -0.093 0.000 0.896 305 G HN 0.408 nan 8.290 nan 0.000 0.536 306 M N 0.084 119.623 119.600 -0.102 0.000 2.117 306 M HA -0.041 4.439 4.480 -0.000 0.000 0.262 306 M C 2.313 178.547 176.300 -0.110 0.000 1.065 306 M CA 1.306 56.527 55.300 -0.130 0.000 1.114 306 M CB -1.063 31.380 32.600 -0.262 0.000 1.361 306 M HN 0.748 nan 8.290 nan 0.000 0.408 307 K N 0.372 120.713 120.400 -0.099 0.000 2.032 307 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 307 K C 1.973 178.535 176.600 -0.062 0.000 1.048 307 K CA 1.763 58.005 56.287 -0.074 0.000 0.927 307 K CB -0.110 32.355 32.500 -0.057 0.000 0.712 307 K HN 0.366 nan 8.250 nan 0.000 0.441 308 E N -0.484 119.684 120.200 -0.054 0.000 2.150 308 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 308 E C 1.448 177.963 176.600 -0.141 0.000 0.985 308 E CA 1.374 57.744 56.400 -0.050 0.000 0.814 308 E CB 0.140 29.843 29.700 0.005 0.000 0.752 308 E HN 0.306 nan 8.360 nan 0.000 0.466 309 T N 0.575 115.054 114.554 -0.126 0.000 2.746 309 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 309 T C 1.759 176.363 174.700 -0.159 0.000 1.039 309 T CA 1.536 63.547 62.100 -0.148 0.000 1.142 309 T CB -0.203 68.614 68.868 -0.086 0.000 0.866 309 T HN 0.154 nan 8.240 nan 0.000 0.444 310 Q N 1.212 120.942 119.800 -0.117 0.000 2.079 310 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 310 Q C 2.058 177.996 176.000 -0.103 0.000 0.974 310 Q CA 1.582 57.324 55.803 -0.101 0.000 0.840 310 Q CB -0.196 28.501 28.738 -0.068 0.000 0.898 310 Q HN 0.594 nan 8.270 nan 0.000 0.430 311 E N -0.387 119.753 120.200 -0.100 0.000 2.110 311 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 311 E C 1.834 178.346 176.600 -0.147 0.000 0.988 311 E CA 1.168 57.534 56.400 -0.057 0.000 0.804 311 E CB -0.241 29.459 29.700 -0.000 0.000 0.745 311 E HN 0.411 nan 8.360 nan 0.000 0.458 312 M N 1.024 120.351 119.600 -0.456 0.000 2.086 312 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 312 M C 2.226 178.418 176.300 -0.180 0.000 1.067 312 M CA 1.461 56.285 55.300 -0.793 0.000 1.116 312 M CB -0.321 31.665 32.600 -1.023 0.000 1.348 312 M HN 0.172 nan 8.290 nan 0.000 0.407 313 I N 0.456 120.933 120.570 -0.154 0.000 2.394 313 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 313 I C 1.325 177.410 176.117 -0.053 0.000 1.136 313 I CA 1.369 62.597 61.300 -0.120 0.000 1.425 313 I CB -0.297 37.531 38.000 -0.288 0.000 1.079 313 I HN 0.245 nan 8.210 nan 0.000 0.425 314 D N 0.338 120.729 120.400 -0.015 0.000 2.144 314 D HA -0.216 4.424 4.640 -0.000 0.000 0.200 314 D C 1.837 178.215 176.300 0.130 0.000 0.978 314 D CA 1.211 55.230 54.000 0.031 0.000 0.833 314 D CB -0.315 40.510 40.800 0.042 0.000 0.961 314 D HN 0.369 nan 8.370 nan 0.000 0.470 315 F N 1.620 121.628 119.950 0.095 0.000 2.113 315 F HA -0.100 4.427 4.527 -0.000 0.000 0.297 315 F C 2.215 178.178 175.800 0.272 0.000 1.103 315 F CA 1.496 59.654 58.000 0.263 0.000 1.248 315 F CB -0.164 39.073 39.000 0.395 0.000 0.999 315 F HN -0.064 nan 8.300 nan 0.000 0.475 316 A N 0.466 123.511 122.820 0.374 0.000 1.908 316 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 316 A C 2.381 179.951 177.584 -0.024 0.000 1.181 316 A CA 1.855 53.975 52.037 0.138 0.000 0.627 316 A CB -1.574 17.500 19.000 0.123 0.000 0.818 316 A HN 0.516 nan 8.150 nan 0.000 0.445 317 A N -0.303 122.501 122.820 -0.028 0.000 1.930 317 A HA -0.153 4.166 4.320 -0.000 0.000 0.217 317 A C 2.138 179.661 177.584 -0.102 0.000 1.175 317 A CA 1.940 53.939 52.037 -0.064 0.000 0.627 317 A CB -0.430 18.533 19.000 -0.061 0.000 0.815 317 A HN 0.567 nan 8.150 nan 0.000 0.443 318 K N -1.079 119.238 120.400 -0.138 0.000 2.097 318 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 318 K C 1.125 177.477 176.600 -0.414 0.000 1.050 318 K CA 1.405 57.535 56.287 -0.262 0.000 0.938 318 K CB -0.233 32.085 32.500 -0.304 0.000 0.718 318 K HN 0.663 nan 8.250 nan 0.000 0.442 319 H N 0.745 119.610 119.070 -0.342 0.000 2.517 319 H HA 0.122 4.678 4.556 -0.000 0.000 0.282 319 H C -0.274 174.924 175.328 -0.217 0.000 1.023 319 H CA -0.011 55.843 56.048 -0.323 0.000 1.169 319 H CB 0.162 29.624 29.762 -0.499 0.000 1.454 319 H HN 0.293 nan 8.280 nan 0.000 0.556 320 N N 1.062 119.701 118.700 -0.102 0.000 2.725 320 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 320 N C -0.387 175.070 175.510 -0.089 0.000 1.031 320 N CA 0.583 53.585 53.050 -0.080 0.000 0.720 320 N CB -1.437 37.010 38.487 -0.067 0.000 0.930 320 N HN 0.460 nan 8.380 nan 0.000 0.543 321 I N 0.724 121.218 120.570 -0.127 0.000 2.353 321 I HA 0.279 4.449 4.170 -0.000 0.000 0.293 321 I C 0.935 176.958 176.117 -0.155 0.000 0.992 321 I CA -0.194 60.982 61.300 -0.205 0.000 1.268 321 I CB 1.617 39.366 38.000 -0.419 0.000 1.387 321 I HN 0.131 nan 8.210 nan 0.000 0.478 322 T N 2.312 116.793 114.554 -0.122 0.000 2.843 322 T HA 0.767 5.117 4.350 -0.000 0.000 0.302 322 T C -0.516 174.165 174.700 -0.032 0.000 1.232 322 T CA -0.933 61.137 62.100 -0.050 0.000 1.009 322 T CB 1.670 70.538 68.868 -0.001 0.000 1.254 322 T HN 0.577 nan 8.240 nan 0.000 0.504 323 A N 0.666 123.512 122.820 0.044 0.000 2.304 323 A HA 0.599 4.919 4.320 -0.000 0.000 0.271 323 A C -0.430 177.327 177.584 0.287 0.000 1.091 323 A CA -0.566 51.579 52.037 0.180 0.000 0.812 323 A CB -0.192 18.945 19.000 0.229 0.000 1.056 323 A HN 0.818 nan 8.150 nan 0.000 0.489 324 D N 1.308 122.019 120.400 0.519 0.000 2.365 324 D HA 0.432 5.072 4.640 -0.000 0.000 0.237 324 D C 0.153 176.552 176.300 0.166 0.000 1.190 324 D CA 0.422 54.599 54.000 0.294 0.000 0.867 324 D CB 0.458 41.488 40.800 0.384 0.000 1.050 324 D HN 0.526 nan 8.370 nan 0.000 0.491 325 I N -1.592 119.039 120.570 0.101 0.000 2.863 325 I HA 0.620 4.790 4.170 -0.000 0.000 0.311 325 I C -0.380 175.745 176.117 0.013 0.000 1.026 325 I CA -1.002 60.329 61.300 0.051 0.000 1.077 325 I CB 2.376 40.414 38.000 0.064 0.000 1.262 325 I HN 0.018 nan 8.210 nan 0.000 0.461 326 E N 3.363 123.572 120.200 0.015 0.000 2.235 326 E HA 0.430 4.780 4.350 -0.000 0.000 0.252 326 E C -1.615 175.074 176.600 0.148 0.000 0.886 326 E CA -0.734 55.698 56.400 0.053 0.000 0.767 326 E CB 1.859 31.578 29.700 0.030 0.000 1.205 326 E HN 0.604 nan 8.360 nan 0.000 0.421 327 V N 6.503 126.464 119.914 0.079 0.000 2.555 327 V HA 0.235 4.355 4.120 -0.000 0.000 0.286 327 V C 0.588 176.700 176.094 0.030 0.000 1.044 327 V CA 0.030 62.376 62.300 0.076 0.000 1.026 327 V CB 0.177 32.034 31.823 0.057 0.000 0.981 327 V HN 0.603 nan 8.190 nan 0.000 0.480 328 I N 1.799 122.376 120.570 0.013 0.000 3.002 328 I HA 0.831 5.001 4.170 -0.000 0.000 0.310 328 I C 0.146 176.196 176.117 -0.112 0.000 1.087 328 I CA -0.691 60.544 61.300 -0.109 0.000 1.017 328 I CB 2.462 40.392 38.000 -0.116 0.000 1.226 328 I HN 0.569 nan 8.210 nan 0.000 0.443 329 S N 1.565 117.177 115.700 -0.146 0.000 2.632 329 S HA 0.292 4.762 4.470 -0.000 0.000 0.271 329 S C 0.830 175.291 174.600 -0.231 0.000 1.260 329 S CA -0.115 57.999 58.200 -0.143 0.000 1.010 329 S CB 1.326 64.461 63.200 -0.108 0.000 0.965 329 S HN 0.751 nan 8.310 nan 0.000 0.534 330 T N 1.524 115.880 114.554 -0.328 0.000 2.720 330 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 330 T C 1.168 175.334 174.700 -0.890 0.000 1.037 330 T CA 2.028 63.738 62.100 -0.650 0.000 1.144 330 T CB -0.872 67.582 68.868 -0.690 0.000 0.864 330 T HN 0.949 nan 8.240 nan 0.000 0.444 331 D N -0.218 119.887 120.400 -0.491 0.000 2.392 331 D HA -0.107 4.533 4.640 -0.000 0.000 0.228 331 D C 1.328 177.550 176.300 -0.130 0.000 1.003 331 D CA 0.334 54.165 54.000 -0.281 0.000 0.917 331 D CB -0.516 40.316 40.800 0.052 0.000 0.890 331 D HN 0.493 nan 8.370 nan 0.000 0.532 332 Y N 0.493 120.603 120.300 -0.317 0.000 2.462 332 Y HA 0.304 4.854 4.550 -0.000 0.000 0.261 332 Y C 1.691 177.406 175.900 -0.308 0.000 1.146 332 Y CA -0.155 57.797 58.100 -0.247 0.000 1.283 332 Y CB 0.029 38.345 38.460 -0.240 0.000 1.090 332 Y HN -0.078 nan 8.280 nan 0.000 0.526 333 L N 0.150 121.152 121.223 -0.368 0.000 2.021 333 L HA -0.370 3.970 4.340 -0.000 0.000 0.215 333 L C 1.966 178.650 176.870 -0.309 0.000 1.074 333 L CA 1.796 56.411 54.840 -0.376 0.000 0.760 333 L CB -0.468 41.360 42.059 -0.386 0.000 0.889 333 L HN 0.329 nan 8.230 nan 0.000 0.433 334 N N -1.084 117.486 118.700 -0.216 0.000 2.188 334 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 334 N C 1.764 177.109 175.510 -0.275 0.000 1.018 334 N CA 1.784 54.733 53.050 -0.169 0.000 0.858 334 N CB -0.306 38.148 38.487 -0.055 0.000 0.989 334 N HN 0.349 nan 8.380 nan 0.000 0.426 335 T N 1.095 115.360 114.554 -0.482 0.000 2.812 335 T HA 0.013 4.363 4.350 -0.000 0.000 0.264 335 T C 2.044 176.366 174.700 -0.631 0.000 1.042 335 T CA 1.122 62.862 62.100 -0.601 0.000 1.140 335 T CB -0.203 68.079 68.868 -0.976 0.000 0.870 335 T HN 0.295 nan 8.240 nan 0.000 0.445 336 A N 1.937 124.247 122.820 -0.851 0.000 1.902 336 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 336 A C 2.293 179.654 177.584 -0.372 0.000 1.181 336 A CA 1.333 52.887 52.037 -0.805 0.000 0.623 336 A CB -0.579 17.784 19.000 -1.062 0.000 0.818 336 A HN 0.288 nan 8.150 nan 0.000 0.443 337 M N -0.717 118.714 119.600 -0.281 0.000 2.159 337 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 337 M C 2.007 178.239 176.300 -0.113 0.000 1.063 337 M CA 1.855 57.064 55.300 -0.152 0.000 1.110 337 M CB -1.194 31.328 32.600 -0.129 0.000 1.374 337 M HN 0.724 nan 8.290 nan 0.000 0.411 338 E N 0.118 120.246 120.200 -0.119 0.000 2.107 338 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 338 E C 2.110 178.696 176.600 -0.023 0.000 0.982 338 E CA 0.810 57.167 56.400 -0.072 0.000 0.809 338 E CB 0.173 29.828 29.700 -0.075 0.000 0.756 338 E HN 0.407 nan 8.360 nan 0.000 0.459 339 R N 0.001 120.506 120.500 0.008 0.000 2.092 339 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 339 R C 2.459 178.845 176.300 0.144 0.000 1.119 339 R CA 1.054 57.224 56.100 0.117 0.000 0.970 339 R CB -0.304 30.158 30.300 0.271 0.000 0.864 339 R HN 0.217 nan 8.270 nan 0.000 0.440 340 L N 0.717 122.044 121.223 0.174 0.000 2.056 340 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 340 L C 2.205 179.066 176.870 -0.014 0.000 1.078 340 L CA 1.891 56.791 54.840 0.099 0.000 0.749 340 L CB -0.642 41.457 42.059 0.066 0.000 0.901 340 L HN 0.109 nan 8.230 nan 0.000 0.433 341 A N -0.887 121.896 122.820 -0.063 0.000 1.972 341 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 341 A C 2.101 179.700 177.584 0.027 0.000 1.169 341 A CA 1.704 53.714 52.037 -0.045 0.000 0.635 341 A CB -0.475 18.490 19.000 -0.059 0.000 0.810 341 A HN 0.518 nan 8.150 nan 0.000 0.446 342 K N -0.684 119.733 120.400 0.027 0.000 2.446 342 K HA 0.120 4.440 4.320 -0.000 0.000 0.203 342 K C -0.001 176.623 176.600 0.040 0.000 1.027 342 K CA 0.155 56.463 56.287 0.035 0.000 1.166 342 K CB -0.292 32.223 32.500 0.026 0.000 0.869 342 K HN 0.623 nan 8.250 nan 0.000 0.504 343 N N 1.890 120.620 118.700 0.050 0.000 2.738 343 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 343 N C -0.772 174.739 175.510 0.002 0.000 1.047 343 N CA 0.203 53.276 53.050 0.040 0.000 0.707 343 N CB -0.474 38.042 38.487 0.050 0.000 0.937 343 N HN 0.204 nan 8.380 nan 0.000 0.545 344 D N 0.661 121.062 120.400 0.001 0.000 2.892 344 D HA 0.303 4.943 4.640 -0.000 0.000 0.291 344 D C -0.969 175.281 176.300 -0.085 0.000 1.341 344 D CA -0.176 53.813 54.000 -0.019 0.000 0.844 344 D CB 0.798 41.621 40.800 0.038 0.000 1.093 344 D HN 0.122 nan 8.370 nan 0.000 0.480 345 V N 0.473 120.251 119.914 -0.226 0.000 2.841 345 V HA 0.618 4.738 4.120 -0.000 0.000 0.310 345 V C -1.520 174.248 176.094 -0.545 0.000 1.090 345 V CA -0.751 61.266 62.300 -0.470 0.000 0.930 345 V CB 2.020 33.302 31.823 -0.902 0.000 1.014 345 V HN 0.007 nan 8.190 nan 0.000 0.425 346 R N 5.994 126.131 120.500 -0.604 0.000 2.443 346 R HA 0.389 4.729 4.340 -0.000 0.000 0.287 346 R C -1.363 174.686 176.300 -0.418 0.000 1.425 346 R CA -0.087 55.442 56.100 -0.952 0.000 1.300 346 R CB 0.700 30.513 30.300 -0.812 0.000 1.129 346 R HN 0.878 nan 8.270 nan 0.000 0.577 347 Y N -0.687 119.419 120.300 -0.323 0.000 2.610 347 Y HA 0.351 4.901 4.550 -0.000 0.000 0.254 347 Y C 0.550 176.260 175.900 -0.318 0.000 1.110 347 Y CA -0.184 57.669 58.100 -0.412 0.000 1.238 347 Y CB 1.117 39.084 38.460 -0.823 0.000 1.322 347 Y HN -0.024 nan 8.280 nan 0.000 0.547 348 R N 0.135 120.551 120.500 -0.139 0.000 2.548 348 R HA 0.312 4.652 4.340 -0.000 0.000 0.280 348 R C -1.861 174.402 176.300 -0.062 0.000 1.061 348 R CA -0.723 55.358 56.100 -0.031 0.000 0.915 348 R CB 1.221 31.618 30.300 0.162 0.000 1.210 348 R HN -0.058 nan 8.270 nan 0.000 0.442 349 F N 1.799 121.796 119.950 0.079 0.000 2.399 349 F HA 0.398 4.925 4.527 -0.000 0.000 0.342 349 F C 0.567 176.406 175.800 0.064 0.000 1.106 349 F CA -0.310 57.722 58.000 0.055 0.000 1.196 349 F CB 1.259 40.285 39.000 0.043 0.000 1.163 349 F HN -0.012 nan 8.300 nan 0.000 0.547 350 V N 5.022 125.095 119.914 0.266 0.000 2.569 350 V HA 0.348 4.468 4.120 -0.000 0.000 0.301 350 V C -0.134 176.043 176.094 0.138 0.000 1.044 350 V CA -0.910 61.498 62.300 0.180 0.000 0.874 350 V CB 1.777 33.680 31.823 0.134 0.000 1.002 350 V HN 0.474 nan 8.190 nan 0.000 0.424 351 I N 3.512 124.121 120.570 0.066 0.000 2.471 351 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 351 I C 0.350 176.513 176.117 0.077 0.000 1.079 351 I CA 0.020 61.301 61.300 -0.033 0.000 1.398 351 I CB 0.652 38.513 38.000 -0.231 0.000 1.403 351 I HN 0.559 nan 8.210 nan 0.000 0.530 352 D N 6.869 127.297 120.400 0.046 0.000 2.558 352 D HA 0.110 4.750 4.640 -0.000 0.000 0.221 352 D C 0.936 177.153 176.300 -0.138 0.000 1.143 352 D CA -0.132 53.874 54.000 0.011 0.000 1.010 352 D CB 0.762 41.602 40.800 0.067 0.000 1.068 352 D HN 0.295 nan 8.370 nan 0.000 0.511 353 V N 3.153 122.964 119.914 -0.172 0.000 2.295 353 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 353 V C 2.583 178.599 176.094 -0.130 0.000 1.049 353 V CA 2.064 64.282 62.300 -0.136 0.000 1.024 353 V CB -0.745 31.029 31.823 -0.082 0.000 0.648 353 V HN 0.622 nan 8.190 nan 0.000 0.447 354 G N -0.147 108.523 108.800 -0.218 0.000 2.450 354 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 354 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 354 G C 1.305 176.140 174.900 -0.109 0.000 1.130 354 G CA 1.282 46.284 45.100 -0.163 0.000 0.760 354 G HN 0.655 nan 8.290 nan 0.000 0.557 355 N N -1.156 117.473 118.700 -0.119 0.000 2.282 355 N HA 0.073 4.813 4.740 -0.000 0.000 0.185 355 N C 1.699 177.184 175.510 -0.043 0.000 1.099 355 N CA 0.912 53.924 53.050 -0.064 0.000 0.878 355 N CB 0.507 38.964 38.487 -0.051 0.000 0.993 355 N HN 0.391 nan 8.380 nan 0.000 0.481 356 T N -2.551 111.971 114.554 -0.053 0.000 2.986 356 T HA 0.143 4.493 4.350 -0.000 0.000 0.264 356 T C 1.358 176.049 174.700 -0.014 0.000 0.964 356 T CA -0.299 61.776 62.100 -0.041 0.000 0.895 356 T CB -0.003 68.819 68.868 -0.076 0.000 1.163 356 T HN -0.050 nan 8.240 nan 0.000 0.517 357 L N 2.538 123.765 121.223 0.006 0.000 2.044 357 L HA 0.432 4.772 4.340 -0.000 0.000 0.205 357 L C 2.796 179.819 176.870 0.254 0.000 1.075 357 L CA 2.112 57.021 54.840 0.115 0.000 0.747 357 L CB -1.165 40.969 42.059 0.125 0.000 0.903 357 L HN 0.320 nan 8.230 nan 0.000 0.435 358 A N -0.124 122.785 122.820 0.148 0.000 1.948 358 A HA -0.226 4.093 4.320 -0.000 0.000 0.220 358 A C 2.418 180.031 177.584 0.047 0.000 1.177 358 A CA 2.067 54.151 52.037 0.078 0.000 0.636 358 A CB -1.305 17.707 19.000 0.020 0.000 0.815 358 A HN 0.617 nan 8.150 nan 0.000 0.449 359 A N -0.538 122.322 122.820 0.067 0.000 2.125 359 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 359 A C 2.203 179.855 177.584 0.114 0.000 1.156 359 A CA 2.123 54.196 52.037 0.060 0.000 0.671 359 A CB -1.127 17.902 19.000 0.048 0.000 0.794 359 A HN 0.852 nan 8.150 nan 0.000 0.459 360 T N -2.465 112.229 114.554 0.233 0.000 3.148 360 T HA 0.134 4.484 4.350 -0.000 0.000 0.253 360 T C 0.654 175.541 174.700 0.311 0.000 1.134 360 T CA -0.016 62.311 62.100 0.379 0.000 1.051 360 T CB -0.351 68.959 68.868 0.737 0.000 0.959 360 T HN 0.362 nan 8.240 nan 0.000 0.525 361 K N 3.047 123.469 120.400 0.036 0.000 2.447 361 K HA 0.256 4.576 4.320 -0.000 0.000 0.281 361 K C -2.014 174.531 176.600 -0.093 0.000 1.031 361 K CA -1.134 54.986 56.287 -0.278 0.000 1.019 361 K CB 0.277 32.440 32.500 -0.561 0.000 0.918 361 K HN 0.288 nan 8.250 nan 0.000 0.476 362 P HA 0.000 nan 4.420 nan 0.000 0.216 362 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 362 P CB 0.000 31.698 31.700 -0.003 0.000 0.726