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 1z5w_1_A DATA FIRST_RESID 2 DATA SEQUENCE PREIITLQLG QCGNQIGFEF WKQLCAEHGI SPEAIXXXXX XXXTDRKDVF DATA SEQUENCE FYQADDEHYI PRAVLLDLEP RVIHSILNSP YAKLYNPENI YLSXXXXXXG DATA SEQUENCE NNWASGFSQG EKIHEDIFDI IDREADGSDS LEGFVLCHSI AGGTGSGLGS DATA SEQUENCE YLLERLNDRY PKKLVQTYSV FPNQXXXSDV VVQPYNSLLT LKRLTQNADC DATA SEQUENCE LVVLDNTALN RIATDRLHIQ NPSFSQINQL VSTIMSASTT TLRYPGYMNN DATA SEQUENCE DLIGLIASLI PTPRLHFLMT GYTPLTTDXX XXSVRKTTVL DVMRRLLQPK DATA SEQUENCE NVMVSTGXXX XTNHCYIAIL NIIQGEVDPT QVHKSLQRIR ERKLANFIPW DATA SEQUENCE GPASIQVALS RKSPYXXXXX RVSGLMMANH TSISSLFERT CRQYDKLRKR DATA SEQUENCE EAFLEQFRKE DMFKDNFDEM DTSREIVQQL IDEYHAATR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.272 177.300 -0.046 0.000 1.155 2 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 3 R N 1.092 121.547 120.500 -0.074 0.000 2.255 3 R HA 0.535 4.861 4.340 -0.022 0.000 0.326 3 R C -0.299 175.909 176.300 -0.154 0.000 0.986 3 R CA -0.207 55.831 56.100 -0.103 0.000 0.847 3 R CB 1.555 31.792 30.300 -0.106 0.000 1.111 3 R HN 0.566 nan 8.270 nan 0.000 0.452 4 E N 2.077 122.184 120.200 -0.155 0.000 2.373 4 E HA 0.344 4.681 4.350 -0.022 0.000 0.263 4 E C -0.110 176.314 176.600 -0.293 0.000 1.073 4 E CA 0.011 56.291 56.400 -0.200 0.000 0.894 4 E CB 1.026 30.642 29.700 -0.140 0.000 1.008 4 E HN 0.383 nan 8.360 nan 0.000 0.420 5 I N 2.657 123.021 120.570 -0.345 0.000 2.478 5 I HA 0.317 4.474 4.170 -0.022 0.000 0.287 5 I C -0.759 175.228 176.117 -0.217 0.000 1.042 5 I CA -0.545 60.540 61.300 -0.359 0.000 1.067 5 I CB 1.185 38.920 38.000 -0.441 0.000 1.233 5 I HN 0.294 nan 8.210 nan 0.000 0.431 6 I N 5.129 125.515 120.570 -0.307 0.000 2.385 6 I HA 0.343 4.499 4.170 -0.022 0.000 0.294 6 I C -0.069 176.085 176.117 0.062 0.000 0.988 6 I CA -0.187 61.040 61.300 -0.121 0.000 1.265 6 I CB 1.763 39.636 38.000 -0.212 0.000 1.388 6 I HN 0.491 nan 8.210 nan 0.000 0.480 7 T N 6.758 121.435 114.554 0.205 0.000 2.779 7 T HA 0.560 4.897 4.350 -0.022 0.000 0.280 7 T C -0.288 174.527 174.700 0.192 0.000 0.987 7 T CA -0.611 61.631 62.100 0.238 0.000 0.966 7 T CB 0.869 69.979 68.868 0.402 0.000 0.933 7 T HN 0.258 nan 8.240 nan 0.000 0.442 8 L N 3.546 124.839 121.223 0.116 0.000 2.287 8 L HA 0.467 4.794 4.340 -0.022 0.000 0.287 8 L C 0.140 177.038 176.870 0.047 0.000 1.022 8 L CA -0.801 54.068 54.840 0.048 0.000 0.814 8 L CB 1.061 43.099 42.059 -0.036 0.000 1.217 8 L HN 0.534 nan 8.230 nan 0.000 0.420 9 Q N 5.301 125.142 119.800 0.067 0.000 2.348 9 Q HA 0.661 4.988 4.340 -0.022 0.000 0.265 9 Q C -1.209 174.817 176.000 0.044 0.000 0.998 9 Q CA -0.440 55.407 55.803 0.074 0.000 0.831 9 Q CB 2.474 31.289 28.738 0.128 0.000 1.251 9 Q HN 0.546 nan 8.270 nan 0.000 0.456 10 L N 1.184 122.440 121.223 0.054 0.000 2.362 10 L HA 0.843 5.170 4.340 -0.022 0.000 0.271 10 L C 0.553 177.454 176.870 0.051 0.000 1.002 10 L CA -0.920 53.949 54.840 0.048 0.000 0.818 10 L CB 1.706 43.799 42.059 0.058 0.000 1.298 10 L HN 0.844 nan 8.230 nan 0.000 0.420 11 G N 0.710 109.525 108.800 0.026 0.000 2.860 11 G HA2 -0.085 3.862 3.960 -0.022 0.000 0.553 11 G HA3 -0.085 3.862 3.960 -0.022 0.000 0.553 11 G C 0.337 175.236 174.900 -0.001 0.000 1.439 11 G CA 0.413 45.521 45.100 0.014 0.000 0.879 11 G HN 0.978 nan 8.290 nan 0.000 0.545 12 Q N -0.631 119.164 119.800 -0.009 0.000 1.927 12 Q HA -0.207 4.120 4.340 -0.022 0.000 0.210 12 Q C 3.620 179.593 176.000 -0.045 0.000 1.001 12 Q CA 4.028 59.820 55.803 -0.019 0.000 0.862 12 Q CB -1.299 27.438 28.738 -0.002 0.000 0.934 12 Q HN 2.348 nan 8.270 nan 0.000 0.420 13 C N 0.056 119.303 119.300 -0.088 0.000 2.336 13 C HA -0.138 4.309 4.460 -0.022 0.000 0.272 13 C C 2.867 177.822 174.990 -0.058 0.000 1.160 13 C CA 2.116 61.047 59.018 -0.146 0.000 1.783 13 C CB -1.505 26.139 27.740 -0.160 0.000 2.050 13 C HN 0.850 nan 8.230 nan 0.000 0.443 14 G N 0.042 108.842 108.800 -0.001 0.000 2.514 14 G HA2 -0.281 3.665 3.960 -0.022 0.000 0.217 14 G HA3 -0.281 3.665 3.960 -0.022 0.000 0.217 14 G C 1.505 176.431 174.900 0.044 0.000 1.198 14 G CA 1.163 46.293 45.100 0.050 0.000 0.780 14 G HN 0.738 nan 8.290 nan 0.000 0.565 15 N N 0.242 118.963 118.700 0.034 0.000 2.512 15 N HA -0.035 4.691 4.740 -0.022 0.000 0.183 15 N C 2.262 177.820 175.510 0.080 0.000 1.073 15 N CA 0.597 53.677 53.050 0.050 0.000 0.911 15 N CB 0.057 38.541 38.487 -0.005 0.000 0.964 15 N HN 0.542 nan 8.380 nan 0.000 0.447 16 Q N 0.287 120.117 119.800 0.050 0.000 2.259 16 Q HA 0.087 4.413 4.340 -0.022 0.000 0.201 16 Q C 2.265 178.341 176.000 0.126 0.000 0.938 16 Q CA 0.391 56.246 55.803 0.087 0.000 0.872 16 Q CB 0.211 28.959 28.738 0.017 0.000 0.971 16 Q HN 0.463 nan 8.270 nan 0.000 0.494 17 I N -2.594 118.004 120.570 0.046 0.000 2.676 17 I HA 0.059 4.216 4.170 -0.022 0.000 0.259 17 I C 1.879 178.027 176.117 0.052 0.000 1.194 17 I CA 1.301 62.613 61.300 0.020 0.000 1.473 17 I CB -0.426 37.550 38.000 -0.041 0.000 1.096 17 I HN -0.016 nan 8.210 nan 0.000 0.443 18 G N 1.110 109.978 108.800 0.114 0.000 2.394 18 G HA2 -0.251 3.695 3.960 -0.022 0.000 0.215 18 G HA3 -0.251 3.695 3.960 -0.022 0.000 0.215 18 G C 1.452 176.593 174.900 0.401 0.000 1.165 18 G CA 0.696 45.925 45.100 0.214 0.000 0.784 18 G HN 0.463 nan 8.290 nan 0.000 0.535 19 F N 2.031 122.112 119.950 0.218 0.000 2.069 19 F HA -0.079 4.434 4.527 -0.023 0.000 0.298 19 F C 2.604 178.464 175.800 0.100 0.000 1.113 19 F CA 1.907 60.044 58.000 0.228 0.000 1.214 19 F CB -0.096 38.970 39.000 0.110 0.000 0.978 19 F HN 0.077 nan 8.300 nan 0.000 0.474 20 E N 0.164 120.367 120.200 0.005 0.000 2.085 20 E HA -0.250 4.086 4.350 -0.022 0.000 0.194 20 E C 2.148 178.619 176.600 -0.214 0.000 0.994 20 E CA 1.400 57.699 56.400 -0.169 0.000 0.801 20 E CB -1.263 28.426 29.700 -0.018 0.000 0.743 20 E HN 0.514 nan 8.360 nan 0.000 0.453 21 F N 0.226 119.984 119.950 -0.320 0.000 2.065 21 F HA -0.227 4.287 4.527 -0.021 0.000 0.298 21 F C 1.908 177.350 175.800 -0.597 0.000 1.112 21 F CA 1.660 59.342 58.000 -0.530 0.000 1.212 21 F CB -0.698 37.882 39.000 -0.700 0.000 0.975 21 F HN 0.024 nan 8.300 nan 0.000 0.476 22 W N 0.678 121.752 121.300 -0.378 0.000 2.595 22 W HA 0.001 4.647 4.660 -0.024 0.000 0.257 22 W C 2.497 178.688 176.519 -0.546 0.000 1.267 22 W CA 0.726 57.772 57.345 -0.498 0.000 1.300 22 W CB -0.341 28.906 29.460 -0.355 0.000 1.120 22 W HN -0.022 nan 8.180 nan 0.000 0.618 23 K N 0.718 120.822 120.400 -0.493 0.000 2.076 23 K HA -0.185 4.122 4.320 -0.022 0.000 0.204 23 K C 2.532 178.927 176.600 -0.341 0.000 1.051 23 K CA 1.731 57.645 56.287 -0.621 0.000 0.949 23 K CB -0.227 31.825 32.500 -0.747 0.000 0.726 23 K HN 0.219 nan 8.250 nan 0.000 0.443 24 Q N 0.833 120.418 119.800 -0.357 0.000 2.016 24 Q HA -0.117 4.209 4.340 -0.022 0.000 0.200 24 Q C 2.087 177.895 176.000 -0.320 0.000 0.978 24 Q CA 1.614 57.233 55.803 -0.306 0.000 0.833 24 Q CB -0.800 27.746 28.738 -0.319 0.000 0.895 24 Q HN 0.229 nan 8.270 nan 0.000 0.427 25 L N 0.335 121.278 121.223 -0.466 0.000 2.083 25 L HA -0.134 4.193 4.340 -0.022 0.000 0.209 25 L C 2.740 179.541 176.870 -0.115 0.000 1.083 25 L CA 1.512 56.139 54.840 -0.355 0.000 0.752 25 L CB -1.020 40.739 42.059 -0.499 0.000 0.899 25 L HN 0.671 nan 8.230 nan 0.000 0.433 26 C N -1.137 118.136 119.300 -0.045 0.000 2.413 26 C HA -0.248 4.198 4.460 -0.022 0.000 0.277 26 C C 3.016 177.937 174.990 -0.115 0.000 1.228 26 C CA 0.785 59.793 59.018 -0.016 0.000 1.731 26 C CB -1.167 26.609 27.740 0.059 0.000 2.042 26 C HN 0.655 nan 8.230 nan 0.000 0.468 27 A N 0.172 122.918 122.820 -0.124 0.000 1.903 27 A HA -0.272 4.034 4.320 -0.022 0.000 0.219 27 A C 1.973 179.428 177.584 -0.216 0.000 1.191 27 A CA 2.210 54.156 52.037 -0.153 0.000 0.638 27 A CB -0.679 18.253 19.000 -0.113 0.000 0.823 27 A HN 0.781 nan 8.150 nan 0.000 0.451 28 E N -1.034 119.053 120.200 -0.188 0.000 2.047 28 E HA -0.162 4.175 4.350 -0.022 0.000 0.191 28 E C 1.226 177.722 176.600 -0.174 0.000 0.987 28 E CA 1.123 57.430 56.400 -0.154 0.000 0.799 28 E CB -0.320 29.276 29.700 -0.175 0.000 0.752 28 E HN 0.721 nan 8.360 nan 0.000 0.449 29 H N -0.263 118.762 119.070 -0.074 0.000 2.566 29 H HA 0.125 4.667 4.556 -0.023 0.000 0.280 29 H C 0.944 176.107 175.328 -0.276 0.000 1.042 29 H CA 0.719 56.687 56.048 -0.134 0.000 1.168 29 H CB -0.012 29.575 29.762 -0.291 0.000 1.340 29 H HN 0.329 nan 8.280 nan 0.000 0.597 30 G N 1.550 110.156 108.800 -0.325 0.000 2.321 30 G HA2 -0.293 3.653 3.960 -0.022 0.000 0.287 30 G HA3 -0.293 3.653 3.960 -0.022 0.000 0.287 30 G C 0.258 175.003 174.900 -0.258 0.000 1.018 30 G CA 0.231 45.078 45.100 -0.423 0.000 0.855 30 G HN 0.411 nan 8.290 nan 0.000 0.507 31 I N 0.952 121.381 120.570 -0.235 0.000 2.428 31 I HA 0.408 4.565 4.170 -0.022 0.000 0.296 31 I C 1.193 177.257 176.117 -0.088 0.000 0.985 31 I CA -0.328 60.862 61.300 -0.184 0.000 1.260 31 I CB 1.626 39.456 38.000 -0.283 0.000 1.389 31 I HN 0.343 nan 8.210 nan 0.000 0.484 32 S N 4.834 120.508 115.700 -0.043 0.000 2.669 32 S HA 0.371 4.827 4.470 -0.022 0.000 0.270 32 S C -2.149 172.464 174.600 0.023 0.000 1.225 32 S CA -1.312 56.873 58.200 -0.025 0.000 0.991 32 S CB 0.939 64.120 63.200 -0.032 0.000 0.987 32 S HN 0.383 nan 8.310 nan 0.000 0.552 33 P HA 0.163 nan 4.420 nan 0.000 0.278 33 P C 0.641 177.967 177.300 0.042 0.000 1.366 33 P CA 1.614 64.690 63.100 -0.039 0.000 0.750 33 P CB -0.553 30.887 31.700 -0.434 0.000 1.271 34 E N -2.070 118.161 120.200 0.051 0.000 3.499 34 E HA 0.602 4.938 4.350 -0.022 0.000 0.277 34 E C -0.154 176.492 176.600 0.077 0.000 1.214 34 E CA 0.419 56.854 56.400 0.059 0.000 1.935 34 E CB 0.120 29.838 29.700 0.030 0.000 1.940 34 E HN 0.072 nan 8.360 nan 0.000 0.920 35 A N 0.019 122.872 122.820 0.056 0.000 2.491 35 A HA 0.714 5.020 4.320 -0.022 0.000 0.293 35 A C 0.139 177.763 177.584 0.067 0.000 1.047 35 A CA 0.088 52.177 52.037 0.087 0.000 0.735 35 A CB 0.217 nan 19.000 nan 0.000 1.281 35 A HN 1.823 nan 8.150 nan 0.000 0.398 46 D N -0.039 120.459 120.400 0.163 0.000 2.552 46 D HA 0.773 5.399 4.640 -0.022 0.000 0.239 46 D C -0.049 176.344 176.300 0.154 0.000 1.139 46 D CA -0.726 53.445 54.000 0.285 0.000 0.914 46 D CB 1.279 42.378 40.800 0.499 0.000 1.461 46 D HN 0.769 nan 8.370 nan 0.000 0.462 47 R N 0.827 121.405 120.500 0.130 0.000 2.233 47 R HA 0.291 4.617 4.340 -0.022 0.000 0.334 47 R C 0.659 176.906 176.300 -0.089 0.000 1.037 47 R CA -0.615 55.501 56.100 0.027 0.000 0.920 47 R CB -0.210 30.111 30.300 0.035 0.000 1.137 47 R HN 0.531 nan 8.270 nan 0.000 0.492 48 K N 0.354 120.652 120.400 -0.170 0.000 2.211 48 K HA -0.040 4.267 4.320 -0.022 0.000 0.201 48 K C 0.737 177.357 176.600 0.035 0.000 1.052 48 K CA 0.866 56.967 56.287 -0.311 0.000 0.973 48 K CB 0.512 32.736 32.500 -0.459 0.000 0.766 48 K HN 0.701 nan 8.250 nan 0.000 0.466 49 D N 1.306 121.748 120.400 0.069 0.000 2.157 49 D HA -0.201 4.425 4.640 -0.022 0.000 0.191 49 D C 2.000 178.350 176.300 0.083 0.000 1.004 49 D CA 1.644 55.714 54.000 0.117 0.000 0.854 49 D CB -0.387 40.453 40.800 0.066 0.000 0.936 49 D HN -0.031 nan 8.370 nan 0.000 0.446 50 V N 0.334 120.243 119.914 -0.008 0.000 2.277 50 V HA -0.277 3.830 4.120 -0.022 0.000 0.253 50 V C 2.138 178.080 176.094 -0.254 0.000 1.067 50 V CA 1.789 63.978 62.300 -0.185 0.000 1.047 50 V CB -0.686 30.959 31.823 -0.296 0.000 0.649 50 V HN 0.135 nan 8.190 nan 0.000 0.447 51 F N -3.002 117.036 119.950 0.147 0.000 2.717 51 F HA 0.398 4.911 4.527 -0.023 0.000 0.297 51 F C 0.900 176.760 175.800 0.101 0.000 1.113 51 F CA -0.236 57.881 58.000 0.195 0.000 1.319 51 F CB 0.353 39.495 39.000 0.236 0.000 1.097 51 F HN 0.014 nan 8.300 nan 0.000 0.595 52 F N -1.630 118.492 119.950 0.286 0.000 2.613 52 F HA 0.451 4.965 4.527 -0.021 0.000 0.342 52 F C -0.796 175.165 175.800 0.267 0.000 1.066 52 F CA -1.486 56.660 58.000 0.242 0.000 1.002 52 F CB 1.023 40.151 39.000 0.213 0.000 1.319 52 F HN -0.337 nan 8.300 nan 0.000 0.495 53 Y N 0.663 121.158 120.300 0.325 0.000 2.442 53 Y HA 0.530 5.067 4.550 -0.021 0.000 0.344 53 Y C -0.374 175.577 175.900 0.084 0.000 0.976 53 Y CA -1.073 57.117 58.100 0.150 0.000 1.040 53 Y CB 1.005 39.491 38.460 0.044 0.000 1.228 53 Y HN 0.643 nan 8.280 nan 0.000 0.451 54 Q N 3.870 123.234 119.800 -0.727 0.000 2.286 54 Q HA 0.675 5.002 4.340 -0.022 0.000 0.265 54 Q C 0.118 175.591 176.000 -0.879 0.000 1.080 54 Q CA -0.076 55.247 55.803 -0.801 0.000 0.906 54 Q CB -0.112 28.279 28.738 -0.578 0.000 1.227 54 Q HN 1.103 nan 8.270 nan 0.000 0.409 55 A N 1.897 124.386 122.820 -0.551 0.000 2.448 55 A HA 0.228 4.535 4.320 -0.022 0.000 0.239 55 A C 0.670 178.106 177.584 -0.247 0.000 1.080 55 A CA 0.092 51.956 52.037 -0.288 0.000 0.779 55 A CB 0.401 19.301 19.000 -0.167 0.000 1.026 55 A HN 0.869 nan 8.150 nan 0.000 0.499 56 D N 0.178 120.509 120.400 -0.115 0.000 2.346 56 D HA -0.010 4.616 4.640 -0.022 0.000 0.248 56 D C -0.366 175.889 176.300 -0.075 0.000 1.173 56 D CA 0.700 54.652 54.000 -0.079 0.000 0.878 56 D CB -0.062 40.729 40.800 -0.014 0.000 0.919 56 D HN 0.594 nan 8.370 nan 0.000 0.513 57 D N -1.385 118.952 120.400 -0.104 0.000 2.914 57 D HA 0.048 4.675 4.640 -0.022 0.000 0.349 57 D C 0.550 176.784 176.300 -0.110 0.000 1.540 57 D CA 0.101 54.051 54.000 -0.083 0.000 0.778 57 D CB -0.564 40.205 40.800 -0.052 0.000 1.213 57 D HN 0.140 nan 8.370 nan 0.000 0.451 58 E N -1.160 118.943 120.200 -0.161 0.000 2.660 58 E HA -0.264 4.073 4.350 -0.022 0.000 0.260 58 E C 0.078 176.548 176.600 -0.216 0.000 1.122 58 E CA 2.095 58.382 56.400 -0.189 0.000 0.755 58 E CB -2.807 26.831 29.700 -0.104 0.000 1.345 58 E HN 1.071 nan 8.360 nan 0.000 0.421 59 H N -2.758 116.159 119.070 -0.255 0.000 2.713 59 H HA 0.915 5.458 4.556 -0.022 0.000 0.340 59 H C -0.290 174.811 175.328 -0.378 0.000 1.271 59 H CA -0.373 55.566 56.048 -0.183 0.000 1.306 59 H CB 1.165 30.888 29.762 -0.066 0.000 1.839 59 H HN 0.590 nan 8.280 nan 0.000 0.627 60 Y N -0.738 119.551 120.300 -0.019 0.000 2.524 60 Y HA 0.576 5.112 4.550 -0.023 0.000 0.344 60 Y C 0.042 176.034 175.900 0.153 0.000 1.012 60 Y CA -0.532 57.595 58.100 0.045 0.000 1.068 60 Y CB 2.047 40.471 38.460 -0.060 0.000 1.249 60 Y HN 0.974 nan 8.280 nan 0.000 0.468 61 I N 0.501 121.335 120.570 0.439 0.000 2.692 61 I HA 0.592 4.749 4.170 -0.022 0.000 0.293 61 I C -3.160 172.965 176.117 0.013 0.000 1.200 61 I CA -2.617 58.806 61.300 0.205 0.000 1.036 61 I CB 2.627 40.690 38.000 0.105 0.000 1.258 61 I HN 0.200 nan 8.210 nan 0.000 0.421 62 P HA 0.211 nan 4.420 nan 0.000 0.276 62 P C -0.766 176.138 177.300 -0.660 0.000 1.230 62 P CA -0.295 62.072 63.100 -1.221 0.000 0.776 62 P CB 0.791 31.057 31.700 -2.390 0.000 0.888 63 R N 1.866 122.148 120.500 -0.365 0.000 4.576 63 R HA 0.383 4.710 4.340 -0.022 0.000 0.185 63 R C 0.345 176.620 176.300 -0.043 0.000 1.837 63 R CA -0.056 55.972 56.100 -0.120 0.000 1.520 63 R CB -0.514 29.783 30.300 -0.005 0.000 1.403 63 R HN 0.473 nan 8.270 nan 0.000 0.831 64 A N 0.546 123.266 122.820 -0.167 0.000 2.365 64 A HA 0.582 4.889 4.320 -0.022 0.000 0.318 64 A C -0.543 177.054 177.584 0.022 0.000 1.091 64 A CA -0.681 51.368 52.037 0.019 0.000 0.763 64 A CB 1.581 20.566 19.000 -0.024 0.000 1.248 64 A HN 0.186 nan 8.150 nan 0.000 0.442 65 V N 3.172 123.127 119.914 0.067 0.000 2.350 65 V HA 0.319 4.426 4.120 -0.022 0.000 0.285 65 V C -0.380 175.733 176.094 0.031 0.000 1.014 65 V CA -0.265 62.047 62.300 0.021 0.000 0.831 65 V CB 0.878 32.689 31.823 -0.020 0.000 1.000 65 V HN 0.699 nan 8.190 nan 0.000 0.433 66 L N 6.504 127.729 121.223 0.004 0.000 2.268 66 L HA 0.545 4.872 4.340 -0.022 0.000 0.289 66 L C -0.589 176.271 176.870 -0.017 0.000 1.064 66 L CA -0.097 54.728 54.840 -0.025 0.000 0.824 66 L CB 0.469 42.453 42.059 -0.124 0.000 1.202 66 L HN 0.447 nan 8.230 nan 0.000 0.433 67 L N 3.435 124.658 121.223 0.001 0.000 2.322 67 L HA 0.640 4.966 4.340 -0.022 0.000 0.281 67 L C -0.761 176.117 176.870 0.014 0.000 1.014 67 L CA -0.323 54.535 54.840 0.030 0.000 0.815 67 L CB 2.057 44.126 42.059 0.016 0.000 1.247 67 L HN 0.480 nan 8.230 nan 0.000 0.421 68 D N 1.519 121.929 120.400 0.015 0.000 2.609 68 D HA 0.375 5.001 4.640 -0.022 0.000 0.239 68 D C -0.358 175.943 176.300 0.003 0.000 1.229 68 D CA -0.517 53.480 54.000 -0.005 0.000 0.808 68 D CB 2.161 42.936 40.800 -0.041 0.000 1.448 68 D HN 0.330 nan 8.370 nan 0.000 0.433 69 L N 0.884 122.108 121.223 0.003 0.000 2.700 69 L HA 0.378 4.705 4.340 -0.022 0.000 0.234 69 L C 0.411 177.277 176.870 -0.006 0.000 1.156 69 L CA 0.124 54.968 54.840 0.006 0.000 0.946 69 L CB 0.163 42.228 42.059 0.010 0.000 1.216 69 L HN 0.338 nan 8.230 nan 0.000 0.493 70 E N 0.741 120.932 120.200 -0.017 0.000 2.352 70 E HA 0.199 4.536 4.350 -0.022 0.000 0.280 70 E C -2.216 174.377 176.600 -0.012 0.000 0.930 70 E CA -1.329 55.065 56.400 -0.009 0.000 0.765 70 E CB 2.857 32.558 29.700 0.002 0.000 1.219 70 E HN -0.253 nan 8.360 nan 0.000 0.434 71 P HA -0.160 nan 4.420 nan 0.000 0.221 71 P C 1.438 178.820 177.300 0.136 0.000 1.150 71 P CA 1.323 64.484 63.100 0.102 0.000 0.800 71 P CB 0.087 31.914 31.700 0.211 0.000 0.787 72 R N 1.054 121.596 120.500 0.071 0.000 2.179 72 R HA -0.233 4.094 4.340 -0.022 0.000 0.238 72 R C 2.747 179.065 176.300 0.030 0.000 1.119 72 R CA 3.075 59.205 56.100 0.050 0.000 0.915 72 R CB -2.247 28.066 30.300 0.022 0.000 0.870 72 R HN 0.261 nan 8.270 nan 0.000 0.432 73 V N 0.413 120.321 119.914 -0.009 0.000 2.332 73 V HA -0.114 3.992 4.120 -0.022 0.000 0.248 73 V C 2.736 178.769 176.094 -0.101 0.000 1.055 73 V CA 2.690 64.960 62.300 -0.049 0.000 1.038 73 V CB -0.488 31.307 31.823 -0.045 0.000 0.651 73 V HN 0.619 nan 8.190 nan 0.000 0.450 74 I N -0.652 119.840 120.570 -0.130 0.000 2.493 74 I HA -0.172 3.985 4.170 -0.022 0.000 0.254 74 I C 2.358 178.322 176.117 -0.254 0.000 1.160 74 I CA 1.054 62.217 61.300 -0.228 0.000 1.445 74 I CB -0.409 37.419 38.000 -0.287 0.000 1.086 74 I HN 0.524 nan 8.210 nan 0.000 0.433 75 H N 0.099 119.110 119.070 -0.100 0.000 2.535 75 H HA 0.106 4.649 4.556 -0.022 0.000 0.273 75 H C 2.496 177.773 175.328 -0.084 0.000 0.983 75 H CA 1.159 57.158 56.048 -0.081 0.000 1.238 75 H CB 0.201 29.925 29.762 -0.063 0.000 1.412 75 H HN 0.392 nan 8.280 nan 0.000 0.562 76 S N 0.962 116.655 115.700 -0.012 0.000 2.387 76 S HA -0.011 4.445 4.470 -0.022 0.000 0.226 76 S C 2.244 176.751 174.600 -0.155 0.000 1.026 76 S CA 0.533 58.689 58.200 -0.074 0.000 0.972 76 S CB -0.121 63.014 63.200 -0.107 0.000 0.814 76 S HN 0.151 nan 8.310 nan 0.000 0.477 77 I N 0.793 121.229 120.570 -0.224 0.000 2.202 77 I HA -0.141 4.016 4.170 -0.022 0.000 0.242 77 I C 2.117 178.200 176.117 -0.057 0.000 1.091 77 I CA 0.824 61.962 61.300 -0.270 0.000 1.368 77 I CB -0.262 37.550 38.000 -0.313 0.000 1.058 77 I HN 0.288 nan 8.210 nan 0.000 0.410 78 L N 1.010 122.196 121.223 -0.061 0.000 2.141 78 L HA -0.164 4.163 4.340 -0.022 0.000 0.209 78 L C 2.157 179.062 176.870 0.059 0.000 1.094 78 L CA 1.458 56.306 54.840 0.014 0.000 0.763 78 L CB -0.935 41.113 42.059 -0.018 0.000 0.908 78 L HN 0.424 nan 8.230 nan 0.000 0.437 79 N N -0.245 118.484 118.700 0.048 0.000 2.389 79 N HA 0.186 4.912 4.740 -0.022 0.000 0.237 79 N C 0.456 175.994 175.510 0.046 0.000 1.148 79 N CA 0.489 53.568 53.050 0.048 0.000 0.854 79 N CB -0.065 38.445 38.487 0.038 0.000 1.115 79 N HN 0.396 nan 8.380 nan 0.000 0.492 80 S N -1.671 114.075 115.700 0.076 0.000 2.806 80 S HA 0.673 5.130 4.470 -0.022 0.000 0.315 80 S C -2.124 172.570 174.600 0.158 0.000 1.127 80 S CA -0.980 57.297 58.200 0.127 0.000 0.918 80 S CB 1.577 64.871 63.200 0.156 0.000 1.240 80 S HN -0.027 nan 8.310 nan 0.000 0.552 81 P HA 0.104 nan 4.420 nan 0.000 0.226 81 P C -0.026 177.182 177.300 -0.153 0.000 1.153 81 P CA 1.000 64.081 63.100 -0.033 0.000 0.777 81 P CB -0.149 31.473 31.700 -0.130 0.000 0.794 82 Y N -1.895 118.575 120.300 0.282 0.000 2.458 82 Y HA 0.387 4.924 4.550 -0.022 0.000 0.256 82 Y C 2.188 178.283 175.900 0.325 0.000 1.159 82 Y CA -0.136 58.139 58.100 0.291 0.000 1.261 82 Y CB -0.758 37.939 38.460 0.395 0.000 1.119 82 Y HN -0.130 nan 8.280 nan 0.000 0.524 83 A N 0.658 123.691 122.820 0.355 0.000 1.997 83 A HA -0.227 4.080 4.320 -0.022 0.000 0.221 83 A C 2.160 179.885 177.584 0.234 0.000 1.172 83 A CA 1.656 53.853 52.037 0.266 0.000 0.645 83 A CB -0.237 18.852 19.000 0.148 0.000 0.813 83 A HN 0.172 nan 8.150 nan 0.000 0.454 84 K N -0.876 119.629 120.400 0.174 0.000 2.432 84 K HA 0.133 4.440 4.320 -0.022 0.000 0.196 84 K C 2.040 178.712 176.600 0.120 0.000 1.038 84 K CA 1.012 57.370 56.287 0.119 0.000 0.986 84 K CB -0.817 31.723 32.500 0.067 0.000 0.782 84 K HN 0.526 nan 8.250 nan 0.000 0.485 85 L N 0.008 121.325 121.223 0.157 0.000 2.034 85 L HA 0.019 4.346 4.340 -0.022 0.000 0.203 85 L C 1.471 178.295 176.870 -0.076 0.000 1.074 85 L CA 1.096 55.954 54.840 0.030 0.000 0.748 85 L CB -1.641 40.397 42.059 -0.035 0.000 0.905 85 L HN -0.012 nan 8.230 nan 0.000 0.439 86 Y N 0.476 120.777 120.300 0.002 0.000 2.652 86 Y HA 0.121 4.658 4.550 -0.022 0.000 0.344 86 Y C 1.062 176.932 175.900 -0.051 0.000 1.254 86 Y CA 0.704 58.752 58.100 -0.087 0.000 1.480 86 Y CB -0.142 38.272 38.460 -0.078 0.000 1.345 86 Y HN 0.563 nan 8.280 nan 0.000 0.617 87 N N 4.788 123.528 118.700 0.067 0.000 2.402 87 N HA 0.071 4.797 4.740 -0.022 0.000 0.252 87 N C -1.598 173.941 175.510 0.049 0.000 1.118 87 N CA -1.487 51.586 53.050 0.039 0.000 0.945 87 N CB 0.748 39.233 38.487 -0.004 0.000 1.147 87 N HN 0.323 nan 8.380 nan 0.000 0.495 88 P HA -0.235 nan 4.420 nan 0.000 0.218 88 P C -0.009 177.301 177.300 0.016 0.000 1.154 88 P CA 1.660 64.779 63.100 0.032 0.000 0.872 88 P CB 0.170 31.890 31.700 0.032 0.000 0.790 89 E N -0.942 119.269 120.200 0.017 0.000 2.512 89 E HA -0.027 4.310 4.350 -0.022 0.000 0.195 89 E C 0.991 177.600 176.600 0.016 0.000 1.083 89 E CA 0.277 56.687 56.400 0.017 0.000 0.873 89 E CB -0.774 28.934 29.700 0.013 0.000 0.897 89 E HN 0.339 nan 8.360 nan 0.000 0.514 90 N N -0.080 118.626 118.700 0.009 0.000 2.205 90 N HA 0.185 4.912 4.740 -0.022 0.000 0.201 90 N C -0.550 174.964 175.510 0.007 0.000 1.128 90 N CA 0.007 53.059 53.050 0.002 0.000 0.867 90 N CB 0.656 39.136 38.487 -0.011 0.000 0.996 90 N HN 0.114 nan 8.380 nan 0.000 0.503 91 I N 1.251 121.819 120.570 -0.003 0.000 2.291 91 I HA 0.145 4.302 4.170 -0.022 0.000 0.290 91 I C -0.943 175.159 176.117 -0.025 0.000 1.050 91 I CA -0.617 60.655 61.300 -0.046 0.000 1.245 91 I CB 0.291 38.226 38.000 -0.108 0.000 1.405 91 I HN 0.035 nan 8.210 nan 0.000 0.478 92 Y N 7.446 127.692 120.300 -0.090 0.000 2.393 92 Y HA 0.703 5.239 4.550 -0.022 0.000 0.341 92 Y C -1.146 174.709 175.900 -0.075 0.000 0.988 92 Y CA -0.707 57.348 58.100 -0.075 0.000 1.078 92 Y CB 1.422 39.840 38.460 -0.070 0.000 1.203 92 Y HN 0.353 nan 8.280 nan 0.000 0.453 93 L N 4.998 125.568 121.223 -1.089 0.000 2.436 93 L HA 0.625 4.951 4.340 -0.022 0.000 0.268 93 L C 0.297 176.822 176.870 -0.575 0.000 0.974 93 L CA -0.507 53.991 54.840 -0.571 0.000 0.826 93 L CB 1.831 43.679 42.059 -0.350 0.000 1.291 93 L HN 0.876 nan 8.230 nan 0.000 0.406 102 N N -0.842 117.883 118.700 0.042 0.000 2.777 102 N HA -0.165 4.561 4.740 -0.022 0.000 0.156 102 N C -0.701 174.855 175.510 0.076 0.000 1.614 102 N CA 0.796 53.875 53.050 0.048 0.000 2.631 102 N CB -1.574 36.934 38.487 0.035 0.000 1.322 102 N HN 0.367 nan 8.380 nan 0.000 0.952 103 N N 0.067 118.823 118.700 0.094 0.000 2.466 103 N HA 0.239 4.965 4.740 -0.022 0.000 0.294 103 N C 0.376 176.009 175.510 0.205 0.000 1.129 103 N CA -0.109 53.031 53.050 0.150 0.000 0.931 103 N CB 0.760 39.330 38.487 0.139 0.000 1.193 103 N HN 0.376 nan 8.380 nan 0.000 0.500 104 W N 3.518 124.846 121.300 0.047 0.000 2.402 104 W HA 0.017 4.634 4.660 -0.073 0.000 0.286 104 W C 1.683 178.267 176.519 0.109 0.000 1.221 104 W CA 1.492 58.877 57.345 0.066 0.000 1.257 104 W CB 0.020 29.493 29.460 0.023 0.000 1.120 104 W HN 0.715 nan 8.180 nan 0.000 0.551 105 A N -0.200 122.923 122.820 0.506 0.000 1.877 105 A HA -0.248 4.058 4.320 -0.022 0.000 0.216 105 A C 2.059 179.712 177.584 0.117 0.000 1.186 105 A CA 2.187 54.439 52.037 0.357 0.000 0.620 105 A CB -1.540 17.634 19.000 0.289 0.000 0.822 105 A HN 0.318 nan 8.150 nan 0.000 0.443 106 S N -0.648 115.105 115.700 0.089 0.000 2.399 106 S HA -0.001 4.456 4.470 -0.022 0.000 0.231 106 S C 1.930 176.506 174.600 -0.040 0.000 1.022 106 S CA 1.778 59.994 58.200 0.026 0.000 0.983 106 S CB -0.571 62.652 63.200 0.039 0.000 0.803 106 S HN 0.662 nan 8.310 nan 0.000 0.480 107 G N -0.080 108.678 108.800 -0.070 0.000 2.395 107 G HA2 -0.049 3.898 3.960 -0.022 0.000 0.214 107 G HA3 -0.049 3.898 3.960 -0.022 0.000 0.214 107 G C 1.200 175.932 174.900 -0.279 0.000 1.177 107 G CA 0.515 45.529 45.100 -0.144 0.000 0.794 107 G HN 0.554 nan 8.290 nan 0.000 0.532 108 F N 1.835 121.421 119.950 -0.606 0.000 2.250 108 F HA -0.061 4.456 4.527 -0.015 0.000 0.301 108 F C 2.693 178.193 175.800 -0.499 0.000 1.077 108 F CA 1.395 58.960 58.000 -0.725 0.000 1.348 108 F CB -0.049 38.190 39.000 -1.268 0.000 1.040 108 F HN 0.198 nan 8.300 nan 0.000 0.509 109 S N 0.009 115.545 115.700 -0.273 0.000 2.355 109 S HA -0.238 4.218 4.470 -0.022 0.000 0.210 109 S C 1.966 176.371 174.600 -0.326 0.000 1.035 109 S CA 1.467 59.524 58.200 -0.240 0.000 1.011 109 S CB -0.538 62.614 63.200 -0.079 0.000 1.000 109 S HN 0.532 nan 8.310 nan 0.000 0.423 110 Q N 0.276 119.954 119.800 -0.202 0.000 2.290 110 Q HA -0.131 4.196 4.340 -0.022 0.000 0.211 110 Q C 2.038 177.917 176.000 -0.201 0.000 0.991 110 Q CA 1.510 57.223 55.803 -0.149 0.000 0.893 110 Q CB -0.806 27.890 28.738 -0.070 0.000 0.913 110 Q HN 0.733 nan 8.270 nan 0.000 0.428 111 G N 0.828 109.420 108.800 -0.347 0.000 2.459 111 G HA2 -0.297 3.650 3.960 -0.022 0.000 0.217 111 G HA3 -0.297 3.650 3.960 -0.022 0.000 0.217 111 G C 1.040 175.718 174.900 -0.370 0.000 1.183 111 G CA 0.872 45.794 45.100 -0.297 0.000 0.776 111 G HN 0.358 nan 8.290 nan 0.000 0.552 112 E N 0.648 120.304 120.200 -0.905 0.000 2.171 112 E HA -0.168 4.168 4.350 -0.022 0.000 0.197 112 E C 2.477 178.976 176.600 -0.168 0.000 0.997 112 E CA 1.094 57.167 56.400 -0.545 0.000 0.810 112 E CB -0.157 29.217 29.700 -0.543 0.000 0.738 112 E HN 0.470 nan 8.360 nan 0.000 0.467 113 K N 0.337 120.639 120.400 -0.163 0.000 2.103 113 K HA 0.009 4.316 4.320 -0.022 0.000 0.204 113 K C 2.040 178.633 176.600 -0.010 0.000 1.052 113 K CA 0.822 57.071 56.287 -0.065 0.000 0.945 113 K CB 0.106 32.571 32.500 -0.058 0.000 0.722 113 K HN 0.133 nan 8.250 nan 0.000 0.443 114 I N 0.142 120.704 120.570 -0.014 0.000 3.793 114 I HA -0.065 4.092 4.170 -0.022 0.000 0.315 114 I C 1.845 177.969 176.117 0.012 0.000 1.275 114 I CA 0.052 61.328 61.300 -0.039 0.000 1.214 114 I CB -0.386 37.557 38.000 -0.096 0.000 1.018 114 I HN 0.201 nan 8.210 nan 0.000 0.439 115 H N 2.386 121.496 119.070 0.066 0.000 2.352 115 H HA -0.327 4.216 4.556 -0.022 0.000 0.251 115 H C 2.138 177.592 175.328 0.209 0.000 1.093 115 H CA 2.726 58.909 56.048 0.224 0.000 1.340 115 H CB 0.143 29.989 29.762 0.140 0.000 1.675 115 H HN 0.146 nan 8.280 nan 0.000 0.754 116 E N 0.133 120.514 120.200 0.301 0.000 2.068 116 E HA -0.217 4.120 4.350 -0.022 0.000 0.207 116 E C 2.222 178.846 176.600 0.040 0.000 1.032 116 E CA 1.732 58.240 56.400 0.181 0.000 0.839 116 E CB -0.724 29.051 29.700 0.125 0.000 0.758 116 E HN 0.624 nan 8.360 nan 0.000 0.457 117 D N -0.006 120.355 120.400 -0.066 0.000 2.182 117 D HA -0.109 4.518 4.640 -0.022 0.000 0.201 117 D C 2.047 178.162 176.300 -0.308 0.000 0.986 117 D CA 0.628 54.508 54.000 -0.200 0.000 0.847 117 D CB -0.181 40.411 40.800 -0.346 0.000 0.942 117 D HN 0.194 nan 8.370 nan 0.000 0.467 118 I N -0.649 119.723 120.570 -0.331 0.000 2.233 118 I HA -0.213 3.944 4.170 -0.022 0.000 0.243 118 I C 1.553 177.437 176.117 -0.389 0.000 1.093 118 I CA 0.625 61.686 61.300 -0.398 0.000 1.380 118 I CB -0.102 37.642 38.000 -0.427 0.000 1.067 118 I HN -0.057 nan 8.210 nan 0.000 0.413 119 F N 0.838 120.633 119.950 -0.259 0.000 2.451 119 F HA -0.184 4.329 4.527 -0.024 0.000 0.299 119 F C 2.047 177.791 175.800 -0.092 0.000 1.101 119 F CA 1.185 59.075 58.000 -0.183 0.000 1.436 119 F CB -0.647 38.212 39.000 -0.236 0.000 1.074 119 F HN 0.140 nan 8.300 nan 0.000 0.553 120 D N 0.595 121.012 120.400 0.027 0.000 2.178 120 D HA -0.175 4.452 4.640 -0.022 0.000 0.201 120 D C 1.990 178.282 176.300 -0.012 0.000 0.980 120 D CA 1.416 55.426 54.000 0.018 0.000 0.842 120 D CB -0.095 40.706 40.800 0.003 0.000 0.948 120 D HN 0.318 nan 8.370 nan 0.000 0.472 121 I N -0.339 120.192 120.570 -0.064 0.000 2.703 121 I HA -0.044 4.113 4.170 -0.022 0.000 0.259 121 I C 2.166 178.236 176.117 -0.080 0.000 1.151 121 I CA 0.244 61.504 61.300 -0.066 0.000 1.470 121 I CB 0.015 37.970 38.000 -0.076 0.000 1.112 121 I HN 0.041 nan 8.210 nan 0.000 0.437 122 I N 1.047 121.532 120.570 -0.143 0.000 2.202 122 I HA -0.248 3.909 4.170 -0.022 0.000 0.242 122 I C 1.868 178.009 176.117 0.040 0.000 1.091 122 I CA 1.454 62.672 61.300 -0.136 0.000 1.368 122 I CB -0.410 37.326 38.000 -0.440 0.000 1.058 122 I HN 0.186 nan 8.210 nan 0.000 0.410 123 D N 0.375 120.852 120.400 0.128 0.000 2.219 123 D HA -0.156 4.470 4.640 -0.022 0.000 0.205 123 D C 2.123 178.491 176.300 0.113 0.000 0.970 123 D CA 0.773 54.907 54.000 0.223 0.000 0.851 123 D CB -0.240 40.688 40.800 0.214 0.000 0.943 123 D HN 0.241 nan 8.370 nan 0.000 0.488 124 R N 0.919 121.444 120.500 0.042 0.000 2.066 124 R HA -0.103 4.224 4.340 -0.022 0.000 0.232 124 R C 1.668 177.938 176.300 -0.049 0.000 1.131 124 R CA 1.122 57.219 56.100 -0.005 0.000 0.955 124 R CB 0.089 30.373 30.300 -0.028 0.000 0.851 124 R HN -0.019 nan 8.270 nan 0.000 0.432 125 E N 0.371 120.532 120.200 -0.066 0.000 2.204 125 E HA -0.123 4.213 4.350 -0.022 0.000 0.194 125 E C 1.804 178.355 176.600 -0.082 0.000 0.989 125 E CA 1.077 57.405 56.400 -0.120 0.000 0.824 125 E CB -0.079 29.559 29.700 -0.103 0.000 0.756 125 E HN 0.505 nan 8.360 nan 0.000 0.477 126 A N 1.472 124.290 122.820 -0.004 0.000 2.015 126 A HA -0.173 4.133 4.320 -0.022 0.000 0.219 126 A C 1.743 179.354 177.584 0.045 0.000 1.163 126 A CA 1.460 53.518 52.037 0.035 0.000 0.646 126 A CB -0.107 19.009 19.000 0.195 0.000 0.806 126 A HN 0.045 nan 8.150 nan 0.000 0.448 127 D N -0.336 120.082 120.400 0.030 0.000 2.106 127 D HA -0.011 4.615 4.640 -0.022 0.000 0.203 127 D C 2.218 178.507 176.300 -0.018 0.000 0.977 127 D CA 1.362 55.375 54.000 0.021 0.000 0.844 127 D CB -0.957 39.853 40.800 0.018 0.000 1.002 127 D HN 0.346 nan 8.370 nan 0.000 0.461 128 G N 0.771 109.525 108.800 -0.077 0.000 2.596 128 G HA2 -0.253 3.693 3.960 -0.022 0.000 0.223 128 G HA3 -0.253 3.693 3.960 -0.022 0.000 0.223 128 G C 0.804 175.681 174.900 -0.039 0.000 1.120 128 G CA 1.056 46.084 45.100 -0.120 0.000 0.752 128 G HN 0.253 nan 8.290 nan 0.000 0.596 129 S N 0.803 116.473 115.700 -0.050 0.000 2.564 129 S HA 0.243 4.700 4.470 -0.022 0.000 0.278 129 S C 0.650 175.246 174.600 -0.006 0.000 1.333 129 S CA -0.409 57.775 58.200 -0.028 0.000 1.048 129 S CB 1.423 64.575 63.200 -0.081 0.000 0.900 129 S HN 0.315 nan 8.310 nan 0.000 0.505 130 D N 1.236 121.639 120.400 0.005 0.000 2.262 130 D HA 0.023 4.650 4.640 -0.022 0.000 0.212 130 D C 0.530 176.828 176.300 -0.004 0.000 0.964 130 D CA 0.676 54.681 54.000 0.009 0.000 0.875 130 D CB 0.245 41.055 40.800 0.018 0.000 0.996 130 D HN 0.456 nan 8.370 nan 0.000 0.497 131 S N 0.877 116.564 115.700 -0.022 0.000 2.216 131 S HA 0.279 4.736 4.470 -0.022 0.000 0.156 131 S C -0.724 173.835 174.600 -0.069 0.000 1.665 131 S CA -0.668 57.512 58.200 -0.034 0.000 1.262 131 S CB -0.260 62.922 63.200 -0.031 0.000 1.207 131 S HN 0.007 nan 8.310 nan 0.000 0.427 132 L N 3.656 124.828 121.223 -0.084 0.000 2.416 132 L HA 0.625 4.952 4.340 -0.022 0.000 0.272 132 L C 1.009 177.786 176.870 -0.155 0.000 1.161 132 L CA 1.247 55.991 54.840 -0.160 0.000 0.845 132 L CB 0.655 42.592 42.059 -0.203 0.000 1.119 132 L HN 0.667 nan 8.230 nan 0.000 0.464 133 E N 3.330 123.407 120.200 -0.205 0.000 2.065 133 E HA 0.534 4.871 4.350 -0.022 0.000 0.191 133 E C 0.728 177.214 176.600 -0.190 0.000 0.960 133 E CA 0.634 56.936 56.400 -0.162 0.000 0.824 133 E CB -0.493 29.113 29.700 -0.158 0.000 0.793 133 E HN 0.990 nan 8.360 nan 0.000 0.459 134 G N -1.750 106.855 108.800 -0.325 0.000 2.500 134 G HA2 0.492 4.438 3.960 -0.022 0.000 0.299 134 G HA3 0.492 4.438 3.960 -0.022 0.000 0.299 134 G C -1.623 172.886 174.900 -0.652 0.000 1.242 134 G CA -0.330 44.564 45.100 -0.344 0.000 0.859 134 G HN 0.308 nan 8.290 nan 0.000 0.481 135 F N -0.327 119.552 119.950 -0.118 0.000 2.551 135 F HA 0.681 5.198 4.527 -0.018 0.000 0.316 135 F C 0.072 175.825 175.800 -0.078 0.000 1.089 135 F CA -0.931 57.003 58.000 -0.110 0.000 0.915 135 F CB 2.631 41.543 39.000 -0.146 0.000 1.186 135 F HN 0.239 nan 8.300 nan 0.000 0.456 136 V N 3.875 123.861 119.914 0.121 0.000 2.417 136 V HA 0.433 4.539 4.120 -0.022 0.000 0.291 136 V C -0.906 175.219 176.094 0.052 0.000 1.024 136 V CA -0.652 61.697 62.300 0.081 0.000 0.861 136 V CB 1.763 33.644 31.823 0.097 0.000 0.985 136 V HN 0.565 nan 8.190 nan 0.000 0.436 137 L N 6.318 127.531 121.223 -0.017 0.000 2.324 137 L HA 0.560 4.887 4.340 -0.022 0.000 0.274 137 L C -0.254 176.561 176.870 -0.093 0.000 1.012 137 L CA 0.190 54.966 54.840 -0.107 0.000 0.859 137 L CB 0.659 42.566 42.059 -0.255 0.000 1.224 137 L HN 0.748 nan 8.230 nan 0.000 0.429 138 C N 5.031 124.328 119.300 -0.004 0.000 2.435 138 C HA 0.753 5.200 4.460 -0.022 0.000 0.375 138 C C 0.104 175.205 174.990 0.186 0.000 1.281 138 C CA -0.244 58.823 59.018 0.080 0.000 1.963 138 C CB -1.271 26.464 27.740 -0.008 0.000 2.490 138 C HN 1.048 nan 8.230 nan 0.000 0.557 139 H N -0.267 118.823 119.070 0.034 0.000 2.868 139 H HA 0.561 5.103 4.556 -0.025 0.000 0.278 139 H C -1.150 174.199 175.328 0.034 0.000 1.454 139 H CA -0.709 55.353 56.048 0.024 0.000 1.145 139 H CB 0.422 30.202 29.762 0.030 0.000 1.808 139 H HN 0.518 nan 8.280 nan 0.000 0.500 140 S N 0.236 115.793 115.700 -0.238 0.000 2.568 140 S HA 0.410 4.866 4.470 -0.022 0.000 0.302 140 S C 0.630 174.968 174.600 -0.436 0.000 1.082 140 S CA -0.881 57.146 58.200 -0.288 0.000 1.009 140 S CB 1.568 64.688 63.200 -0.133 0.000 1.069 140 S HN 0.534 nan 8.310 nan 0.000 0.500 141 I N 0.731 121.086 120.570 -0.360 0.000 2.339 141 I HA 0.098 4.255 4.170 -0.022 0.000 0.245 141 I C 1.936 177.949 176.117 -0.173 0.000 1.096 141 I CA 0.922 62.022 61.300 -0.333 0.000 1.408 141 I CB -2.118 35.553 38.000 -0.548 0.000 1.092 141 I HN 0.818 nan 8.210 nan 0.000 0.423 142 A N 0.429 123.165 122.820 -0.141 0.000 2.662 142 A HA 0.493 4.800 4.320 -0.022 0.000 0.234 142 A C 1.223 178.804 177.584 -0.006 0.000 1.851 142 A CA 0.541 52.546 52.037 -0.055 0.000 0.877 142 A CB -1.199 17.782 19.000 -0.032 0.000 1.697 142 A HN 0.547 nan 8.150 nan 0.000 0.700 143 G N -3.066 105.746 108.800 0.021 0.000 2.801 143 G HA2 0.183 4.129 3.960 -0.022 0.000 0.244 143 G HA3 0.183 4.129 3.960 -0.022 0.000 0.244 143 G C 0.837 175.780 174.900 0.072 0.000 1.385 143 G CA 0.398 45.520 45.100 0.037 0.000 0.894 143 G HN 1.787 nan 8.290 nan 0.000 0.562 144 G N -2.168 106.671 108.800 0.065 0.000 2.760 144 G HA2 0.284 4.230 3.960 -0.022 0.000 0.214 144 G HA3 0.284 4.230 3.960 -0.022 0.000 0.214 144 G C 1.776 176.705 174.900 0.047 0.000 1.212 144 G CA 1.720 46.868 45.100 0.080 0.000 0.858 144 G HN 1.139 nan 8.290 nan 0.000 0.611 145 T N 1.488 116.057 114.554 0.025 0.000 2.580 145 T HA -0.127 4.209 4.350 -0.022 0.000 0.265 145 T C 2.442 177.161 174.700 0.031 0.000 1.063 145 T CA 2.015 64.121 62.100 0.010 0.000 1.170 145 T CB -1.020 67.856 68.868 0.014 0.000 0.863 145 T HN 0.366 nan 8.240 nan 0.000 0.418 146 G N 1.568 110.400 108.800 0.054 0.000 2.599 146 G HA2 -0.314 3.633 3.960 -0.022 0.000 0.219 146 G HA3 -0.314 3.633 3.960 -0.022 0.000 0.219 146 G C 1.956 176.957 174.900 0.169 0.000 1.193 146 G CA 2.064 47.229 45.100 0.109 0.000 0.778 146 G HN 0.660 nan 8.290 nan 0.000 0.589 147 S N 0.543 116.319 115.700 0.126 0.000 2.357 147 S HA 0.120 4.577 4.470 -0.022 0.000 0.221 147 S C 2.466 177.138 174.600 0.120 0.000 1.031 147 S CA 1.479 59.831 58.200 0.253 0.000 0.982 147 S CB -0.901 62.517 63.200 0.363 0.000 0.853 147 S HN 0.557 nan 8.310 nan 0.000 0.458 148 G N 2.189 110.883 108.800 -0.177 0.000 2.464 148 G HA2 -0.066 3.880 3.960 -0.022 0.000 0.214 148 G HA3 -0.066 3.880 3.960 -0.022 0.000 0.214 148 G C 1.409 176.073 174.900 -0.394 0.000 1.218 148 G CA 0.937 45.589 45.100 -0.748 0.000 0.794 148 G HN 0.440 nan 8.290 nan 0.000 0.542 149 L N 1.745 122.863 121.223 -0.176 0.000 2.046 149 L HA 0.148 4.474 4.340 -0.022 0.000 0.208 149 L C 2.784 179.657 176.870 0.005 0.000 1.077 149 L CA 2.489 57.276 54.840 -0.088 0.000 0.747 149 L CB -1.116 40.918 42.059 -0.041 0.000 0.896 149 L HN 0.192 nan 8.230 nan 0.000 0.432 150 G N -1.538 107.293 108.800 0.050 0.000 2.442 150 G HA2 -0.259 3.687 3.960 -0.022 0.000 0.219 150 G HA3 -0.259 3.687 3.960 -0.022 0.000 0.219 150 G C 1.576 176.551 174.900 0.125 0.000 1.141 150 G CA 0.944 46.102 45.100 0.097 0.000 0.763 150 G HN 0.495 nan 8.290 nan 0.000 0.554 151 S N -0.444 115.387 115.700 0.218 0.000 2.383 151 S HA -0.093 4.363 4.470 -0.022 0.000 0.227 151 S C 1.939 176.751 174.600 0.354 0.000 1.026 151 S CA 1.002 59.412 58.200 0.350 0.000 0.981 151 S CB -0.372 63.202 63.200 0.624 0.000 0.818 151 S HN 0.512 nan 8.310 nan 0.000 0.472 152 Y N 2.365 122.719 120.300 0.091 0.000 2.114 152 Y HA -0.095 4.442 4.550 -0.022 0.000 0.284 152 Y C 1.900 177.785 175.900 -0.024 0.000 1.143 152 Y CA 1.118 59.142 58.100 -0.127 0.000 1.135 152 Y CB -0.799 37.296 38.460 -0.607 0.000 0.980 152 Y HN 0.133 nan 8.280 nan 0.000 0.499 153 L N -0.454 120.655 121.223 -0.191 0.000 1.989 153 L HA -0.299 4.028 4.340 -0.022 0.000 0.211 153 L C 2.570 179.331 176.870 -0.182 0.000 1.071 153 L CA 1.677 56.354 54.840 -0.271 0.000 0.749 153 L CB -0.750 41.183 42.059 -0.211 0.000 0.890 153 L HN 0.285 nan 8.230 nan 0.000 0.431 154 L N -0.711 120.462 121.223 -0.083 0.000 2.263 154 L HA -0.268 4.058 4.340 -0.022 0.000 0.216 154 L C 2.345 179.212 176.870 -0.005 0.000 1.111 154 L CA 1.225 56.041 54.840 -0.040 0.000 0.773 154 L CB -0.376 41.695 42.059 0.020 0.000 0.906 154 L HN 0.371 nan 8.230 nan 0.000 0.439 155 E N -1.048 119.157 120.200 0.009 0.000 2.140 155 E HA -0.069 4.268 4.350 -0.022 0.000 0.191 155 E C 2.307 178.882 176.600 -0.041 0.000 0.973 155 E CA 0.085 56.510 56.400 0.042 0.000 0.829 155 E CB 0.262 30.065 29.700 0.172 0.000 0.781 155 E HN 0.285 nan 8.360 nan 0.000 0.466 156 R N 0.690 121.089 120.500 -0.168 0.000 2.066 156 R HA -0.036 4.291 4.340 -0.022 0.000 0.232 156 R C 2.417 178.688 176.300 -0.047 0.000 1.131 156 R CA 0.710 56.708 56.100 -0.171 0.000 0.955 156 R CB -0.887 29.247 30.300 -0.277 0.000 0.851 156 R HN 0.233 nan 8.270 nan 0.000 0.432 157 L N 1.452 122.655 121.223 -0.033 0.000 2.127 157 L HA -0.173 4.153 4.340 -0.022 0.000 0.211 157 L C 2.056 178.947 176.870 0.034 0.000 1.089 157 L CA 1.043 55.868 54.840 -0.025 0.000 0.757 157 L CB -0.467 41.456 42.059 -0.228 0.000 0.899 157 L HN 0.228 nan 8.230 nan 0.000 0.434 158 N N -0.355 118.350 118.700 0.008 0.000 2.571 158 N HA -0.134 4.593 4.740 -0.022 0.000 0.189 158 N C 0.571 176.096 175.510 0.024 0.000 1.154 158 N CA 0.988 54.055 53.050 0.029 0.000 0.907 158 N CB 0.163 38.666 38.487 0.027 0.000 0.977 158 N HN 0.422 nan 8.380 nan 0.000 0.449 159 D N -1.300 119.101 120.400 0.002 0.000 3.099 159 D HA 0.153 4.780 4.640 -0.022 0.000 0.291 159 D C 1.616 177.865 176.300 -0.084 0.000 1.209 159 D CA -0.052 53.927 54.000 -0.035 0.000 1.032 159 D CB 0.051 40.816 40.800 -0.058 0.000 1.324 159 D HN -0.055 nan 8.370 nan 0.000 0.440 160 R N -0.513 119.909 120.500 -0.129 0.000 2.200 160 R HA -0.050 4.276 4.340 -0.022 0.000 0.234 160 R C -0.316 175.616 176.300 -0.613 0.000 1.127 160 R CA 1.019 56.915 56.100 -0.339 0.000 0.989 160 R CB 0.116 30.229 30.300 -0.312 0.000 0.869 160 R HN 0.236 nan 8.270 nan 0.000 0.459 161 Y N -1.697 118.608 120.300 0.008 0.000 2.344 161 Y HA 0.289 4.824 4.550 -0.024 0.000 0.328 161 Y C -2.074 173.851 175.900 0.042 0.000 1.067 161 Y CA -2.114 56.020 58.100 0.056 0.000 1.247 161 Y CB 2.129 40.673 38.460 0.140 0.000 1.113 161 Y HN -0.043 nan 8.280 nan 0.000 0.465 162 P HA 0.044 nan 4.420 nan 0.000 0.224 162 P C 0.801 178.157 177.300 0.094 0.000 1.159 162 P CA 1.095 64.246 63.100 0.086 0.000 0.824 162 P CB 0.569 32.294 31.700 0.040 0.000 0.833 163 K N -0.423 120.042 120.400 0.109 0.000 2.166 163 K HA 0.068 4.374 4.320 -0.022 0.000 0.201 163 K C 0.487 177.145 176.600 0.096 0.000 1.052 163 K CA 0.421 56.760 56.287 0.086 0.000 0.969 163 K CB -0.123 32.420 32.500 0.071 0.000 0.761 163 K HN -0.020 nan 8.250 nan 0.000 0.459 164 K N 2.614 123.106 120.400 0.154 0.000 2.437 164 K HA -0.032 4.274 4.320 -0.022 0.000 0.277 164 K C 0.250 176.928 176.600 0.130 0.000 1.073 164 K CA 0.185 56.559 56.287 0.145 0.000 1.105 164 K CB -0.013 32.648 32.500 0.268 0.000 0.881 164 K HN 0.124 nan 8.250 nan 0.000 0.475 165 L N 2.916 124.172 121.223 0.055 0.000 2.482 165 L HA 0.020 4.347 4.340 -0.022 0.000 0.273 165 L C -0.502 176.404 176.870 0.060 0.000 1.228 165 L CA -0.084 54.775 54.840 0.032 0.000 0.827 165 L CB 0.701 42.752 42.059 -0.014 0.000 1.099 165 L HN 0.290 nan 8.230 nan 0.000 0.494 166 V N 4.051 123.975 119.914 0.016 0.000 2.524 166 V HA 0.395 4.502 4.120 -0.022 0.000 0.297 166 V C -0.502 175.545 176.094 -0.079 0.000 1.035 166 V CA -0.577 61.729 62.300 0.011 0.000 0.867 166 V CB 1.279 33.103 31.823 0.002 0.000 1.004 166 V HN 0.826 nan 8.190 nan 0.000 0.426 167 Q N 2.840 122.595 119.800 -0.075 0.000 2.351 167 Q HA 0.865 5.191 4.340 -0.022 0.000 0.273 167 Q C -0.760 175.148 176.000 -0.154 0.000 1.077 167 Q CA -0.471 55.241 55.803 -0.152 0.000 0.843 167 Q CB 2.702 31.359 28.738 -0.135 0.000 1.367 167 Q HN 0.923 nan 8.270 nan 0.000 0.449 168 T N -0.807 113.591 114.554 -0.259 0.000 2.923 168 T HA 0.454 4.791 4.350 -0.022 0.000 0.311 168 T C -1.497 173.002 174.700 -0.335 0.000 1.183 168 T CA -0.542 61.439 62.100 -0.197 0.000 1.020 168 T CB 0.722 69.501 68.868 -0.149 0.000 1.165 168 T HN 0.461 nan 8.240 nan 0.000 0.482 169 Y N 1.392 121.681 120.300 -0.018 0.000 2.593 169 Y HA 0.539 5.076 4.550 -0.022 0.000 0.331 169 Y C 0.505 176.501 175.900 0.161 0.000 0.986 169 Y CA -0.665 57.445 58.100 0.018 0.000 1.262 169 Y CB 1.203 39.618 38.460 -0.076 0.000 1.098 169 Y HN 0.693 nan 8.280 nan 0.000 0.506 170 S N 2.612 118.482 115.700 0.282 0.000 2.438 170 S HA 0.396 4.853 4.470 -0.022 0.000 0.293 170 S C -0.194 174.603 174.600 0.329 0.000 1.141 170 S CA -0.742 57.669 58.200 0.353 0.000 1.080 170 S CB 0.905 64.385 63.200 0.468 0.000 0.978 170 S HN 0.300 nan 8.310 nan 0.000 0.479 171 V N 5.243 125.265 119.914 0.181 0.000 2.368 171 V HA 0.296 4.403 4.120 -0.022 0.000 0.266 171 V C -0.507 175.724 176.094 0.228 0.000 1.045 171 V CA -0.407 62.003 62.300 0.184 0.000 0.899 171 V CB -0.382 31.466 31.823 0.043 0.000 1.006 171 V HN 0.666 nan 8.190 nan 0.000 0.470 172 F N 7.910 127.871 119.950 0.019 0.000 2.427 172 F HA 0.413 4.929 4.527 -0.019 0.000 0.352 172 F C -1.340 174.477 175.800 0.028 0.000 1.100 172 F CA -2.772 55.246 58.000 0.030 0.000 1.191 172 F CB 0.703 39.738 39.000 0.058 0.000 1.128 172 F HN 0.335 nan 8.300 nan 0.000 0.533 173 P HA -0.111 nan 4.420 nan 0.000 0.269 173 P C -0.567 176.810 177.300 0.129 0.000 1.211 173 P CA -0.194 62.969 63.100 0.104 0.000 0.781 173 P CB 0.555 32.286 31.700 0.052 0.000 0.877 174 N N 2.277 121.049 118.700 0.121 0.000 2.406 174 N HA 0.005 4.732 4.740 -0.022 0.000 0.265 174 N C -0.074 175.483 175.510 0.078 0.000 1.203 174 N CA 0.443 53.556 53.050 0.105 0.000 0.945 174 N CB -0.115 38.437 38.487 0.107 0.000 1.165 174 N HN 0.329 nan 8.380 nan 0.000 0.485 180 D N -0.336 120.073 120.400 0.015 0.000 4.386 180 D HA 0.213 4.840 4.640 -0.022 0.000 0.140 180 D C -0.296 176.002 176.300 -0.002 0.000 0.722 180 D CA 0.306 54.309 54.000 0.005 0.000 0.660 180 D CB -0.186 40.621 40.800 0.012 0.000 1.649 180 D HN 0.165 nan 8.370 nan 0.000 0.401 181 V N -0.540 119.366 119.914 -0.013 0.000 3.245 181 V HA 0.339 4.445 4.120 -0.022 0.000 0.246 181 V C 2.227 178.279 176.094 -0.070 0.000 1.487 181 V CA 0.806 63.094 62.300 -0.020 0.000 1.154 181 V CB 0.976 32.807 31.823 0.013 0.000 0.971 181 V HN 0.254 nan 8.190 nan 0.000 0.443 182 V N 0.397 120.274 119.914 -0.062 0.000 0.414 182 V HA -0.339 3.768 4.120 -0.022 0.000 0.092 182 V C 1.450 177.571 176.094 0.045 0.000 2.653 182 V CA 3.086 65.320 62.300 -0.109 0.000 3.769 182 V CB -1.805 29.698 31.823 -0.534 0.000 1.032 182 V HN 1.138 nan 8.190 nan 0.000 1.086 183 V N -2.708 117.245 119.914 0.066 0.000 3.214 183 V HA 0.359 4.466 4.120 -0.022 0.000 0.330 183 V C 1.556 177.732 176.094 0.138 0.000 1.403 183 V CA 1.175 63.615 62.300 0.233 0.000 1.143 183 V CB 0.268 32.300 31.823 0.349 0.000 1.098 183 V HN 0.832 nan 8.190 nan 0.000 0.463 184 Q N 2.139 121.972 119.800 0.055 0.000 2.077 184 Q HA -0.110 4.216 4.340 -0.022 0.000 0.206 184 Q C -0.292 175.688 176.000 -0.034 0.000 0.989 184 Q CA 2.325 58.135 55.803 0.011 0.000 0.853 184 Q CB -1.391 27.348 28.738 0.001 0.000 0.907 184 Q HN 0.620 nan 8.270 nan 0.000 0.418 185 P HA -0.172 nan 4.420 nan 0.000 0.231 185 P C 0.303 177.469 177.300 -0.223 0.000 1.158 185 P CA 1.339 64.360 63.100 -0.132 0.000 0.763 185 P CB -0.066 31.558 31.700 -0.127 0.000 0.805 186 Y N 0.552 120.795 120.300 -0.095 0.000 2.217 186 Y HA -0.005 4.536 4.550 -0.015 0.000 0.286 186 Y C 2.596 178.253 175.900 -0.405 0.000 1.117 186 Y CA 0.257 58.201 58.100 -0.259 0.000 1.113 186 Y CB -0.603 37.790 38.460 -0.111 0.000 1.053 186 Y HN -0.151 nan 8.280 nan 0.000 0.501 187 N N 0.118 118.800 118.700 -0.030 0.000 2.060 187 N HA -0.217 4.510 4.740 -0.022 0.000 0.195 187 N C 1.843 177.232 175.510 -0.202 0.000 1.028 187 N CA 1.895 54.897 53.050 -0.081 0.000 0.861 187 N CB -0.827 37.726 38.487 0.111 0.000 1.029 187 N HN 0.197 nan 8.380 nan 0.000 0.428 188 S N 1.114 116.705 115.700 -0.181 0.000 2.370 188 S HA -0.113 4.343 4.470 -0.022 0.000 0.226 188 S C 1.971 176.394 174.600 -0.294 0.000 1.033 188 S CA 0.768 58.823 58.200 -0.242 0.000 1.011 188 S CB -0.336 62.718 63.200 -0.243 0.000 0.852 188 S HN 0.250 nan 8.310 nan 0.000 0.457 189 L N 1.880 122.881 121.223 -0.370 0.000 2.027 189 L HA 0.064 4.391 4.340 -0.022 0.000 0.206 189 L C 1.865 178.450 176.870 -0.475 0.000 1.074 189 L CA 1.550 56.128 54.840 -0.436 0.000 0.745 189 L CB -0.589 41.080 42.059 -0.650 0.000 0.898 189 L HN 0.278 nan 8.230 nan 0.000 0.433 190 L N -1.176 119.649 121.223 -0.665 0.000 2.261 190 L HA -0.187 4.140 4.340 -0.022 0.000 0.216 190 L C 2.095 178.697 176.870 -0.447 0.000 1.114 190 L CA 1.435 55.754 54.840 -0.867 0.000 0.777 190 L CB -1.122 39.878 42.059 -1.764 0.000 0.910 190 L HN 0.328 nan 8.230 nan 0.000 0.440 191 T N -0.532 113.895 114.554 -0.211 0.000 2.953 191 T HA 0.066 4.403 4.350 -0.022 0.000 0.247 191 T C 1.958 176.681 174.700 0.038 0.000 1.029 191 T CA 0.178 62.329 62.100 0.085 0.000 1.144 191 T CB 0.020 68.970 68.868 0.136 0.000 0.870 191 T HN 0.132 nan 8.240 nan 0.000 0.446 192 L N 1.496 122.681 121.223 -0.062 0.000 2.197 192 L HA -0.223 4.104 4.340 -0.022 0.000 0.215 192 L C 2.639 179.502 176.870 -0.011 0.000 1.095 192 L CA 1.505 56.326 54.840 -0.032 0.000 0.764 192 L CB -0.429 41.527 42.059 -0.170 0.000 0.897 192 L HN 0.298 nan 8.230 nan 0.000 0.436 193 K N 0.274 120.639 120.400 -0.058 0.000 1.984 193 K HA -0.180 4.127 4.320 -0.022 0.000 0.209 193 K C 2.082 178.715 176.600 0.055 0.000 1.046 193 K CA 1.092 57.358 56.287 -0.035 0.000 0.934 193 K CB 0.022 32.473 32.500 -0.082 0.000 0.717 193 K HN 0.204 nan 8.250 nan 0.000 0.438 194 R N 0.756 121.314 120.500 0.097 0.000 2.285 194 R HA -0.061 4.266 4.340 -0.022 0.000 0.213 194 R C 2.106 178.489 176.300 0.137 0.000 1.068 194 R CA 0.672 56.857 56.100 0.142 0.000 1.004 194 R CB -0.440 29.990 30.300 0.216 0.000 0.873 194 R HN 0.348 nan 8.270 nan 0.000 0.467 195 L N -0.117 121.203 121.223 0.161 0.000 2.416 195 L HA 0.039 4.366 4.340 -0.022 0.000 0.216 195 L C 1.712 178.751 176.870 0.281 0.000 1.098 195 L CA 0.655 55.604 54.840 0.181 0.000 0.840 195 L CB -0.017 42.196 42.059 0.256 0.000 0.981 195 L HN 0.058 nan 8.230 nan 0.000 0.462 196 T N -0.547 114.176 114.554 0.282 0.000 2.894 196 T HA -0.117 4.220 4.350 -0.022 0.000 0.258 196 T C 1.661 176.505 174.700 0.240 0.000 1.043 196 T CA 1.169 63.447 62.100 0.298 0.000 1.141 196 T CB 0.071 68.997 68.868 0.096 0.000 0.873 196 T HN 0.457 nan 8.240 nan 0.000 0.449 197 Q N 0.065 119.958 119.800 0.154 0.000 2.350 197 Q HA 0.251 4.578 4.340 -0.022 0.000 0.225 197 Q C 0.597 176.661 176.000 0.107 0.000 0.878 197 Q CA 0.216 56.092 55.803 0.122 0.000 0.935 197 Q CB 0.302 29.085 28.738 0.076 0.000 1.099 197 Q HN 0.235 nan 8.270 nan 0.000 0.527 198 N N 0.981 119.739 118.700 0.097 0.000 2.401 198 N HA 0.407 5.134 4.740 -0.022 0.000 0.264 198 N C -1.062 174.461 175.510 0.021 0.000 1.238 198 N CA 0.255 53.343 53.050 0.062 0.000 0.889 198 N CB 1.833 40.362 38.487 0.069 0.000 1.196 198 N HN 0.245 nan 8.380 nan 0.000 0.511 199 A N -0.215 122.603 122.820 -0.004 0.000 2.517 199 A HA 0.360 4.666 4.320 -0.022 0.000 0.297 199 A C 0.040 177.465 177.584 -0.265 0.000 1.050 199 A CA -0.618 51.344 52.037 -0.125 0.000 0.694 199 A CB 1.446 20.346 19.000 -0.165 0.000 1.277 199 A HN -0.058 nan 8.150 nan 0.000 0.400 200 D N 0.138 120.387 120.400 -0.252 0.000 2.137 200 D HA 0.028 4.654 4.640 -0.022 0.000 0.202 200 D C 0.377 176.379 176.300 -0.497 0.000 0.970 200 D CA 1.388 55.226 54.000 -0.270 0.000 0.837 200 D CB 0.406 41.133 40.800 -0.122 0.000 0.981 200 D HN 0.464 nan 8.370 nan 0.000 0.475 201 C N 0.945 119.956 119.300 -0.481 0.000 2.797 201 C HA 0.518 4.964 4.460 -0.022 0.000 0.306 201 C C -1.388 173.302 174.990 -0.500 0.000 1.207 201 C CA -0.691 58.057 59.018 -0.449 0.000 1.507 201 C CB 1.166 28.757 27.740 -0.250 0.000 2.028 201 C HN 0.168 nan 8.230 nan 0.000 0.475 202 L N 6.305 127.231 121.223 -0.495 0.000 2.488 202 L HA 0.343 4.670 4.340 -0.022 0.000 0.250 202 L C -0.179 176.511 176.870 -0.301 0.000 1.280 202 L CA 0.001 54.562 54.840 -0.465 0.000 0.929 202 L CB 1.154 42.705 42.059 -0.847 0.000 1.200 202 L HN 0.600 nan 8.230 nan 0.000 0.495 203 V N 3.415 123.099 119.914 -0.383 0.000 2.409 203 V HA 0.007 4.114 4.120 -0.022 0.000 0.270 203 V C 0.738 176.753 176.094 -0.131 0.000 1.019 203 V CA -0.088 62.026 62.300 -0.310 0.000 1.066 203 V CB 0.892 32.342 31.823 -0.621 0.000 1.021 203 V HN 0.281 nan 8.190 nan 0.000 0.476 204 V N 7.650 127.527 119.914 -0.062 0.000 2.455 204 V HA 0.266 4.373 4.120 -0.022 0.000 0.273 204 V C 0.171 176.215 176.094 -0.083 0.000 1.045 204 V CA -0.227 62.014 62.300 -0.098 0.000 0.976 204 V CB 0.937 32.615 31.823 -0.242 0.000 0.993 204 V HN 0.618 nan 8.190 nan 0.000 0.475 205 L N 4.723 125.943 121.223 -0.005 0.000 2.295 205 L HA 0.480 4.806 4.340 -0.022 0.000 0.281 205 L C 0.009 176.905 176.870 0.043 0.000 1.018 205 L CA -0.316 54.548 54.840 0.039 0.000 0.841 205 L CB 1.306 43.429 42.059 0.106 0.000 1.218 205 L HN 0.544 nan 8.230 nan 0.000 0.424 206 D N 2.568 122.963 120.400 -0.009 0.000 2.339 206 D HA 0.048 4.674 4.640 -0.022 0.000 0.241 206 D C 0.744 177.089 176.300 0.075 0.000 1.183 206 D CA -0.136 53.882 54.000 0.029 0.000 0.859 206 D CB 1.175 41.950 40.800 -0.041 0.000 1.067 206 D HN 0.395 nan 8.370 nan 0.000 0.484 207 N N 1.968 120.741 118.700 0.123 0.000 2.149 207 N HA -0.136 4.590 4.740 -0.022 0.000 0.188 207 N C 1.457 177.026 175.510 0.099 0.000 1.019 207 N CA 1.103 54.226 53.050 0.122 0.000 0.857 207 N CB 0.001 38.580 38.487 0.153 0.000 0.997 207 N HN 0.448 nan 8.380 nan 0.000 0.426 208 T N 0.691 115.295 114.554 0.083 0.000 2.595 208 T HA -0.131 4.205 4.350 -0.022 0.000 0.264 208 T C 1.930 176.654 174.700 0.040 0.000 1.058 208 T CA 1.743 63.877 62.100 0.057 0.000 1.166 208 T CB -0.646 68.249 68.868 0.044 0.000 0.863 208 T HN 0.344 nan 8.240 nan 0.000 0.415 209 A N 1.210 124.046 122.820 0.027 0.000 1.927 209 A HA -0.109 4.198 4.320 -0.022 0.000 0.220 209 A C 2.360 179.958 177.584 0.023 0.000 1.185 209 A CA 1.581 53.626 52.037 0.013 0.000 0.639 209 A CB -1.079 17.919 19.000 -0.004 0.000 0.820 209 A HN 0.496 nan 8.150 nan 0.000 0.451 210 L N -0.532 120.715 121.223 0.039 0.000 2.012 210 L HA -0.236 4.091 4.340 -0.022 0.000 0.210 210 L C 2.582 179.479 176.870 0.044 0.000 1.073 210 L CA 1.386 56.254 54.840 0.046 0.000 0.748 210 L CB -0.688 41.412 42.059 0.068 0.000 0.891 210 L HN 0.445 nan 8.230 nan 0.000 0.431 211 N N 0.255 118.987 118.700 0.052 0.000 2.004 211 N HA -0.256 4.470 4.740 -0.022 0.000 0.196 211 N C 2.125 177.646 175.510 0.018 0.000 1.064 211 N CA 2.140 55.215 53.050 0.041 0.000 0.855 211 N CB -0.453 38.061 38.487 0.045 0.000 1.056 211 N HN 0.262 nan 8.380 nan 0.000 0.423 212 R N 1.484 121.992 120.500 0.014 0.000 2.224 212 R HA -0.235 4.091 4.340 -0.022 0.000 0.251 212 R C 2.397 178.689 176.300 -0.013 0.000 1.123 212 R CA 2.301 58.402 56.100 0.002 0.000 0.944 212 R CB -1.917 28.384 30.300 0.002 0.000 0.910 212 R HN 0.408 nan 8.270 nan 0.000 0.440 213 I N 0.042 120.606 120.570 -0.010 0.000 2.039 213 I HA -0.283 3.873 4.170 -0.022 0.000 0.233 213 I C 3.116 179.206 176.117 -0.045 0.000 1.040 213 I CA 1.841 63.126 61.300 -0.025 0.000 1.308 213 I CB -0.794 37.204 38.000 -0.003 0.000 1.035 213 I HN 0.587 nan 8.210 nan 0.000 0.392 214 A N 0.039 122.848 122.820 -0.017 0.000 1.929 214 A HA -0.328 3.979 4.320 -0.022 0.000 0.221 214 A C 2.362 179.921 177.584 -0.040 0.000 1.211 214 A CA 3.069 55.096 52.037 -0.017 0.000 0.657 214 A CB -1.426 17.584 19.000 0.016 0.000 0.827 214 A HN 0.527 nan 8.150 nan 0.000 0.462 215 T N -0.618 113.918 114.554 -0.031 0.000 2.668 215 T HA -0.065 4.272 4.350 -0.022 0.000 0.258 215 T C 1.528 176.184 174.700 -0.073 0.000 1.051 215 T CA 1.405 63.488 62.100 -0.028 0.000 1.155 215 T CB -0.406 68.459 68.868 -0.005 0.000 0.864 215 T HN 0.568 nan 8.240 nan 0.000 0.413 216 D N 1.238 121.589 120.400 -0.081 0.000 2.083 216 D HA 0.015 4.642 4.640 -0.022 0.000 0.225 216 D C 1.548 177.659 176.300 -0.316 0.000 0.974 216 D CA 0.767 54.698 54.000 -0.115 0.000 0.906 216 D CB -0.475 40.296 40.800 -0.049 0.000 1.028 216 D HN 0.140 nan 8.370 nan 0.000 0.446 217 R N 0.277 120.650 120.500 -0.211 0.000 4.219 217 R HA 0.020 4.346 4.340 -0.022 0.000 0.203 217 R C 0.340 176.462 176.300 -0.297 0.000 2.173 217 R CA 0.076 56.038 56.100 -0.229 0.000 1.776 217 R CB -0.144 30.107 30.300 -0.082 0.000 1.150 217 R HN 0.119 nan 8.270 nan 0.000 0.637 218 L N -1.921 118.968 121.223 -0.558 0.000 3.756 218 L HA 0.014 4.341 4.340 -0.022 0.000 0.396 218 L C -0.841 175.856 176.870 -0.288 0.000 0.950 218 L CA 0.467 55.116 54.840 -0.319 0.000 1.666 218 L CB 0.385 42.376 42.059 -0.112 0.000 2.391 218 L HN 0.352 nan 8.230 nan 0.000 0.600 219 H N 1.102 120.184 119.070 0.020 0.000 3.012 219 H HA -0.021 4.522 4.556 -0.022 0.000 0.346 219 H C -0.398 174.939 175.328 0.016 0.000 1.292 219 H CA 1.067 57.125 56.048 0.016 0.000 1.211 219 H CB -2.292 27.478 29.762 0.014 0.000 1.537 219 H HN 0.295 nan 8.280 nan 0.000 0.446 220 I N 0.433 121.036 120.570 0.055 0.000 2.468 220 I HA 0.177 4.334 4.170 -0.022 0.000 0.284 220 I C 1.437 177.571 176.117 0.029 0.000 1.038 220 I CA 0.081 61.406 61.300 0.042 0.000 1.083 220 I CB 1.771 39.786 38.000 0.026 0.000 1.223 220 I HN 0.459 nan 8.210 nan 0.000 0.443 221 Q N 3.888 123.706 119.800 0.030 0.000 2.020 221 Q HA -0.153 4.173 4.340 -0.022 0.000 0.202 221 Q C 1.078 177.082 176.000 0.007 0.000 0.982 221 Q CA 2.223 58.038 55.803 0.020 0.000 0.838 221 Q CB -0.792 27.958 28.738 0.019 0.000 0.899 221 Q HN 0.836 nan 8.270 nan 0.000 0.423 222 N N 2.236 120.936 118.700 0.001 0.000 3.044 222 N HA 0.473 5.199 4.740 -0.022 0.000 0.254 222 N C -2.640 172.858 175.510 -0.020 0.000 1.253 222 N CA -1.133 51.908 53.050 -0.016 0.000 0.944 222 N CB 0.569 39.043 38.487 -0.021 0.000 1.217 222 N HN 0.514 nan 8.380 nan 0.000 0.498 223 P HA 0.124 nan 4.420 nan 0.000 0.265 223 P C 0.189 177.468 177.300 -0.035 0.000 1.222 223 P CA 0.332 63.428 63.100 -0.006 0.000 0.767 223 P CB 0.679 32.386 31.700 0.011 0.000 0.801 224 S N 2.786 118.473 115.700 -0.022 0.000 2.645 224 S HA 0.278 4.735 4.470 -0.022 0.000 0.266 224 S C 1.146 175.781 174.600 0.058 0.000 1.258 224 S CA -0.600 57.567 58.200 -0.054 0.000 0.990 224 S CB 0.297 63.491 63.200 -0.011 0.000 0.967 224 S HN 0.357 nan 8.310 nan 0.000 0.556 225 F N 0.698 120.668 119.950 0.033 0.000 2.234 225 F HA -0.123 4.391 4.527 -0.022 0.000 0.299 225 F C 3.129 178.957 175.800 0.047 0.000 1.087 225 F CA 0.835 58.858 58.000 0.038 0.000 1.340 225 F CB -0.230 38.793 39.000 0.038 0.000 1.031 225 F HN 0.811 nan 8.300 nan 0.000 0.500 226 S N 0.474 116.319 115.700 0.242 0.000 2.348 226 S HA -0.275 4.182 4.470 -0.022 0.000 0.221 226 S C 1.780 176.460 174.600 0.134 0.000 1.033 226 S CA 1.500 59.804 58.200 0.173 0.000 1.010 226 S CB -0.766 62.519 63.200 0.142 0.000 0.891 226 S HN 0.477 nan 8.310 nan 0.000 0.442 227 Q N 0.678 120.545 119.800 0.112 0.000 2.061 227 Q HA -0.049 4.278 4.340 -0.022 0.000 0.204 227 Q C 2.396 178.448 176.000 0.087 0.000 0.984 227 Q CA 1.894 57.747 55.803 0.083 0.000 0.846 227 Q CB -0.483 28.293 28.738 0.063 0.000 0.902 227 Q HN 0.604 nan 8.270 nan 0.000 0.421 228 I N 1.188 121.833 120.570 0.125 0.000 2.179 228 I HA -0.277 3.879 4.170 -0.022 0.000 0.242 228 I C 1.579 177.751 176.117 0.092 0.000 1.088 228 I CA 0.943 62.319 61.300 0.126 0.000 1.357 228 I CB -0.255 37.875 38.000 0.217 0.000 1.051 228 I HN 0.231 nan 8.210 nan 0.000 0.409 229 N N 0.804 119.565 118.700 0.102 0.000 2.443 229 N HA -0.222 4.505 4.740 -0.022 0.000 0.184 229 N C 1.729 177.254 175.510 0.025 0.000 1.037 229 N CA 0.846 53.927 53.050 0.051 0.000 0.896 229 N CB -0.370 38.154 38.487 0.063 0.000 0.959 229 N HN 0.575 nan 8.380 nan 0.000 0.442 230 Q N 0.615 120.436 119.800 0.035 0.000 2.124 230 Q HA -0.104 4.223 4.340 -0.022 0.000 0.202 230 Q C 1.731 177.715 176.000 -0.026 0.000 0.977 230 Q CA 0.960 56.766 55.803 0.005 0.000 0.850 230 Q CB -0.385 28.366 28.738 0.022 0.000 0.901 230 Q HN 0.360 nan 8.270 nan 0.000 0.429 231 L N 0.621 121.837 121.223 -0.012 0.000 2.005 231 L HA -0.149 4.177 4.340 -0.022 0.000 0.207 231 L C 2.601 179.433 176.870 -0.064 0.000 1.072 231 L CA 0.954 55.775 54.840 -0.032 0.000 0.744 231 L CB -0.486 41.575 42.059 0.002 0.000 0.895 231 L HN 0.099 nan 8.230 nan 0.000 0.433 232 V N -0.750 119.140 119.914 -0.040 0.000 2.392 232 V HA -0.329 3.777 4.120 -0.022 0.000 0.249 232 V C 2.739 178.766 176.094 -0.111 0.000 1.059 232 V CA 2.050 64.316 62.300 -0.057 0.000 1.051 232 V CB -0.590 31.210 31.823 -0.038 0.000 0.658 232 V HN 0.508 nan 8.190 nan 0.000 0.455 233 S N -0.492 115.148 115.700 -0.101 0.000 2.356 233 S HA -0.248 4.208 4.470 -0.022 0.000 0.223 233 S C 2.110 176.614 174.600 -0.161 0.000 1.032 233 S CA 2.384 60.515 58.200 -0.116 0.000 1.005 233 S CB -0.473 62.659 63.200 -0.113 0.000 0.867 233 S HN 0.670 nan 8.310 nan 0.000 0.449 234 T N 2.740 117.179 114.554 -0.192 0.000 2.635 234 T HA -0.128 4.208 4.350 -0.022 0.000 0.267 234 T C 1.700 176.195 174.700 -0.340 0.000 1.040 234 T CA 1.729 63.647 62.100 -0.302 0.000 1.156 234 T CB -0.572 68.058 68.868 -0.396 0.000 0.863 234 T HN 0.595 nan 8.240 nan 0.000 0.430 235 I N 0.028 120.439 120.570 -0.266 0.000 2.163 235 I HA -0.138 4.019 4.170 -0.022 0.000 0.240 235 I C 2.389 178.434 176.117 -0.121 0.000 1.081 235 I CA 1.544 62.745 61.300 -0.165 0.000 1.353 235 I CB -0.228 37.741 38.000 -0.051 0.000 1.054 235 I HN 0.269 nan 8.210 nan 0.000 0.407 236 M N 0.430 119.906 119.600 -0.208 0.000 2.195 236 M HA -0.233 4.234 4.480 -0.022 0.000 0.260 236 M C 2.288 178.502 176.300 -0.142 0.000 1.066 236 M CA 2.070 57.126 55.300 -0.407 0.000 1.089 236 M CB -0.234 32.025 32.600 -0.570 0.000 1.377 236 M HN 0.359 nan 8.290 nan 0.000 0.411 237 S N 0.155 115.784 115.700 -0.118 0.000 2.336 237 S HA 0.001 4.458 4.470 -0.022 0.000 0.216 237 S C 2.050 176.592 174.600 -0.097 0.000 1.032 237 S CA 1.077 59.188 58.200 -0.148 0.000 0.973 237 S CB -0.396 62.678 63.200 -0.210 0.000 0.888 237 S HN 0.573 nan 8.310 nan 0.000 0.455 238 A N 2.286 125.050 122.820 -0.093 0.000 1.865 238 A HA -0.134 4.172 4.320 -0.022 0.000 0.217 238 A C 2.271 179.887 177.584 0.052 0.000 1.191 238 A CA 2.173 54.207 52.037 -0.005 0.000 0.623 238 A CB -1.233 17.767 19.000 0.001 0.000 0.826 238 A HN 0.634 nan 8.150 nan 0.000 0.444 239 S N -0.578 115.159 115.700 0.062 0.000 2.571 239 S HA -0.097 4.360 4.470 -0.022 0.000 0.245 239 S C 1.225 175.899 174.600 0.124 0.000 0.976 239 S CA 1.699 59.966 58.200 0.111 0.000 0.954 239 S CB -0.992 62.308 63.200 0.166 0.000 0.756 239 S HN 0.938 nan 8.310 nan 0.000 0.535 240 T N -2.352 112.263 114.554 0.101 0.000 3.145 240 T HA 0.191 4.527 4.350 -0.022 0.000 0.281 240 T C 1.443 176.196 174.700 0.088 0.000 1.003 240 T CA 0.337 62.532 62.100 0.159 0.000 0.901 240 T CB 0.010 69.045 68.868 0.277 0.000 1.112 240 T HN 0.466 nan 8.240 nan 0.000 0.535 241 T N 0.321 114.898 114.554 0.038 0.000 2.821 241 T HA -0.157 4.180 4.350 -0.022 0.000 0.267 241 T C 2.127 176.847 174.700 0.033 0.000 1.046 241 T CA 1.844 63.942 62.100 -0.003 0.000 1.139 241 T CB -1.280 67.660 68.868 0.120 0.000 0.871 241 T HN 0.527 nan 8.240 nan 0.000 0.454 242 T N -0.079 114.519 114.554 0.074 0.000 3.113 242 T HA 0.215 4.552 4.350 -0.022 0.000 0.263 242 T C 1.723 176.457 174.700 0.056 0.000 1.143 242 T CA 0.381 62.529 62.100 0.080 0.000 1.090 242 T CB -0.578 68.334 68.868 0.073 0.000 0.922 242 T HN 0.477 nan 8.240 nan 0.000 0.521 243 L N -0.837 120.414 121.223 0.045 0.000 2.515 243 L HA 0.365 4.691 4.340 -0.022 0.000 0.223 243 L C 2.880 179.762 176.870 0.019 0.000 1.079 243 L CA 0.061 54.919 54.840 0.031 0.000 0.857 243 L CB -0.116 41.968 42.059 0.042 0.000 1.050 243 L HN 0.125 nan 8.230 nan 0.000 0.476 244 R N -0.623 119.852 120.500 -0.041 0.000 2.237 244 R HA 0.105 4.431 4.340 -0.022 0.000 0.195 244 R C 0.031 176.217 176.300 -0.190 0.000 0.956 244 R CA 0.480 56.499 56.100 -0.136 0.000 1.029 244 R CB 0.305 30.454 30.300 -0.251 0.000 0.972 244 R HN 0.276 nan 8.270 nan 0.000 0.493 245 Y N 2.467 122.855 120.300 0.147 0.000 2.495 245 Y HA 0.300 4.837 4.550 -0.022 0.000 0.362 245 Y C -2.184 173.764 175.900 0.080 0.000 0.956 245 Y CA -2.652 55.509 58.100 0.102 0.000 1.127 245 Y CB 0.792 39.294 38.460 0.071 0.000 1.173 245 Y HN -0.076 nan 8.280 nan 0.000 0.639 246 P HA 0.076 nan 4.420 nan 0.000 0.267 246 P C 0.264 177.628 177.300 0.107 0.000 1.200 246 P CA 0.649 63.811 63.100 0.103 0.000 0.772 246 P CB 2.040 33.782 31.700 0.070 0.000 0.855 247 G N 0.549 109.403 108.800 0.090 0.000 3.262 247 G HA2 0.231 4.178 3.960 -0.022 0.000 0.229 247 G HA3 0.231 4.178 3.960 -0.022 0.000 0.229 247 G C -0.364 174.608 174.900 0.120 0.000 1.280 247 G CA -0.390 44.777 45.100 0.111 0.000 0.951 247 G HN 0.427 nan 8.290 nan 0.000 0.589 248 Y N 0.066 120.383 120.300 0.029 0.000 2.206 248 Y HA 0.294 4.831 4.550 -0.022 0.000 0.292 248 Y C 1.568 177.480 175.900 0.021 0.000 1.123 248 Y CA 0.997 59.110 58.100 0.022 0.000 1.142 248 Y CB 0.157 38.627 38.460 0.018 0.000 1.006 248 Y HN 0.074 nan 8.280 nan 0.000 0.518 249 M N 0.555 120.194 119.600 0.065 0.000 2.371 249 M HA 0.141 4.608 4.480 -0.022 0.000 0.301 249 M C 0.141 176.436 176.300 -0.009 0.000 1.173 249 M CA -0.293 55.002 55.300 -0.009 0.000 1.020 249 M CB 0.297 32.942 32.600 0.075 0.000 1.490 249 M HN 0.360 nan 8.290 nan 0.000 0.485 250 N N 0.772 119.462 118.700 -0.017 0.000 2.725 250 N HA -0.245 4.481 4.740 -0.022 0.000 0.251 250 N C -0.502 175.005 175.510 -0.005 0.000 1.031 250 N CA 0.751 53.801 53.050 -0.001 0.000 0.720 250 N CB -1.579 36.925 38.487 0.028 0.000 0.930 250 N HN 0.719 nan 8.380 nan 0.000 0.543 251 N N -1.267 117.411 118.700 -0.035 0.000 2.205 251 N HA 0.089 4.816 4.740 -0.022 0.000 0.201 251 N C -0.974 174.510 175.510 -0.043 0.000 1.128 251 N CA -0.126 52.906 53.050 -0.031 0.000 0.867 251 N CB 0.667 39.129 38.487 -0.043 0.000 0.996 251 N HN 0.201 nan 8.380 nan 0.000 0.503 252 D N 0.170 120.543 120.400 -0.045 0.000 2.252 252 D HA 0.111 4.737 4.640 -0.022 0.000 0.245 252 D C 0.833 177.109 176.300 -0.039 0.000 1.009 252 D CA -0.656 53.312 54.000 -0.052 0.000 0.870 252 D CB 2.587 43.355 40.800 -0.052 0.000 1.251 252 D HN -0.089 nan 8.370 nan 0.000 0.460 253 L N 2.359 123.552 121.223 -0.051 0.000 2.083 253 L HA -0.100 4.227 4.340 -0.022 0.000 0.209 253 L C 2.146 179.002 176.870 -0.023 0.000 1.083 253 L CA 1.515 56.336 54.840 -0.031 0.000 0.752 253 L CB -0.508 41.521 42.059 -0.050 0.000 0.899 253 L HN 0.572 nan 8.230 nan 0.000 0.433 254 I N -3.589 116.962 120.570 -0.032 0.000 2.700 254 I HA -0.033 4.123 4.170 -0.022 0.000 0.261 254 I C 2.082 178.191 176.117 -0.012 0.000 1.219 254 I CA 1.152 62.439 61.300 -0.022 0.000 1.463 254 I CB -1.332 36.654 38.000 -0.024 0.000 1.092 254 I HN 0.231 nan 8.210 nan 0.000 0.452 255 G N 1.901 110.692 108.800 -0.014 0.000 2.408 255 G HA2 0.045 3.992 3.960 -0.022 0.000 0.215 255 G HA3 0.045 3.992 3.960 -0.022 0.000 0.215 255 G C 1.625 176.529 174.900 0.006 0.000 1.156 255 G CA 0.317 45.412 45.100 -0.009 0.000 0.793 255 G HN 0.340 nan 8.290 nan 0.000 0.535 256 L N 0.239 121.468 121.223 0.010 0.000 1.993 256 L HA 0.100 4.426 4.340 -0.022 0.000 0.206 256 L C 2.692 179.577 176.870 0.024 0.000 1.074 256 L CA 0.986 55.840 54.840 0.024 0.000 0.746 256 L CB -0.721 41.358 42.059 0.033 0.000 0.896 256 L HN 0.219 nan 8.230 nan 0.000 0.435 257 I N 0.486 121.063 120.570 0.011 0.000 2.151 257 I HA -0.363 3.794 4.170 -0.022 0.000 0.243 257 I C 2.683 178.816 176.117 0.026 0.000 1.080 257 I CA 1.736 63.041 61.300 0.008 0.000 1.339 257 I CB -0.114 37.873 38.000 -0.021 0.000 1.039 257 I HN 0.240 nan 8.210 nan 0.000 0.409 258 A N 0.657 123.490 122.820 0.022 0.000 1.903 258 A HA -0.320 3.986 4.320 -0.022 0.000 0.219 258 A C 2.550 180.159 177.584 0.043 0.000 1.191 258 A CA 2.873 54.929 52.037 0.032 0.000 0.638 258 A CB -1.586 17.427 19.000 0.021 0.000 0.823 258 A HN 0.683 nan 8.150 nan 0.000 0.451 259 S N -0.892 114.831 115.700 0.037 0.000 2.442 259 S HA 0.125 4.582 4.470 -0.022 0.000 0.236 259 S C 1.724 176.360 174.600 0.059 0.000 1.007 259 S CA 1.492 59.717 58.200 0.041 0.000 0.965 259 S CB -0.412 62.809 63.200 0.035 0.000 0.773 259 S HN 0.430 nan 8.310 nan 0.000 0.504 260 L N 0.050 121.315 121.223 0.070 0.000 2.640 260 L HA 0.415 4.742 4.340 -0.022 0.000 0.230 260 L C -0.442 176.498 176.870 0.117 0.000 1.123 260 L CA 0.150 55.047 54.840 0.095 0.000 0.900 260 L CB 0.460 42.572 42.059 0.088 0.000 1.146 260 L HN 0.236 nan 8.230 nan 0.000 0.484 261 I N 0.005 120.640 120.570 0.108 0.000 2.521 261 I HA 0.210 4.367 4.170 -0.022 0.000 0.277 261 I C -1.879 174.317 176.117 0.131 0.000 1.054 261 I CA -1.274 60.108 61.300 0.136 0.000 1.117 261 I CB 1.915 39.994 38.000 0.133 0.000 1.217 261 I HN -0.161 nan 8.210 nan 0.000 0.469 262 P HA -0.025 nan 4.420 nan 0.000 0.215 262 P C 0.642 178.038 177.300 0.159 0.000 1.157 262 P CA 0.942 64.139 63.100 0.163 0.000 0.856 262 P CB 0.275 32.111 31.700 0.228 0.000 0.786 263 T N -2.213 112.445 114.554 0.174 0.000 2.932 263 T HA 0.553 4.889 4.350 -0.022 0.000 0.289 263 T C -2.747 172.025 174.700 0.120 0.000 1.039 263 T CA -2.681 59.496 62.100 0.128 0.000 1.024 263 T CB 1.158 70.088 68.868 0.104 0.000 1.090 263 T HN -0.324 nan 8.240 nan 0.000 0.496 264 P HA 0.474 nan 4.420 nan 0.000 0.296 264 P C 1.137 178.455 177.300 0.030 0.000 1.295 264 P CA 1.094 64.260 63.100 0.110 0.000 0.754 264 P CB -0.052 31.704 31.700 0.092 0.000 1.311 265 R N -1.731 118.729 120.500 -0.067 0.000 1.256 265 R HA -0.237 4.089 4.340 -0.022 0.000 0.029 265 R C 1.039 177.108 176.300 -0.385 0.000 0.960 265 R CA 2.199 58.138 56.100 -0.268 0.000 1.873 265 R CB -3.120 27.123 30.300 -0.095 0.000 0.236 265 R HN 0.462 nan 8.270 nan 0.000 0.696 266 L N 3.953 125.138 121.223 -0.064 0.000 2.774 266 L HA 0.151 4.478 4.340 -0.022 0.000 0.284 266 L C 1.144 178.130 176.870 0.193 0.000 1.149 266 L CA 1.517 56.412 54.840 0.093 0.000 1.069 266 L CB -0.719 41.415 42.059 0.125 0.000 1.407 266 L HN 0.981 nan 8.230 nan 0.000 0.460 267 H N 0.483 119.739 119.070 0.309 0.000 3.192 267 H HA 0.212 4.753 4.556 -0.024 0.000 0.247 267 H C -0.864 174.477 175.328 0.021 0.000 1.203 267 H CA -0.628 55.496 56.048 0.127 0.000 0.973 267 H CB -0.277 29.498 29.762 0.022 0.000 2.500 267 H HN 0.220 nan 8.280 nan 0.000 0.678 268 F N 2.576 122.706 119.950 0.300 0.000 2.404 268 F HA 0.460 4.972 4.527 -0.025 0.000 0.354 268 F C 0.051 175.929 175.800 0.130 0.000 1.122 268 F CA -0.569 57.578 58.000 0.246 0.000 1.080 268 F CB 1.380 40.587 39.000 0.345 0.000 1.131 268 F HN 0.085 nan 8.300 nan 0.000 0.471 269 L N 4.188 125.504 121.223 0.154 0.000 2.332 269 L HA 0.702 5.028 4.340 -0.022 0.000 0.269 269 L C -0.302 176.600 176.870 0.053 0.000 1.016 269 L CA -1.067 53.832 54.840 0.098 0.000 0.809 269 L CB 1.781 43.867 42.059 0.044 0.000 1.280 269 L HN 0.512 nan 8.230 nan 0.000 0.447 270 M N 0.021 119.648 119.600 0.044 0.000 2.572 270 M HA 0.715 5.182 4.480 -0.022 0.000 0.299 270 M C -0.723 175.599 176.300 0.037 0.000 1.205 270 M CA -0.595 54.708 55.300 0.005 0.000 0.876 270 M CB 2.162 34.742 32.600 -0.033 0.000 1.728 270 M HN 0.644 nan 8.290 nan 0.000 0.458 271 T N -1.500 113.075 114.554 0.034 0.000 2.724 271 T HA 1.010 5.347 4.350 -0.022 0.000 0.274 271 T C -0.157 174.583 174.700 0.067 0.000 0.984 271 T CA -0.681 61.458 62.100 0.066 0.000 1.024 271 T CB 2.037 70.953 68.868 0.080 0.000 1.320 271 T HN 1.144 nan 8.240 nan 0.000 0.555 272 G N -0.823 108.037 108.800 0.101 0.000 2.473 272 G HA2 0.473 4.420 3.960 -0.022 0.000 0.298 272 G HA3 0.473 4.420 3.960 -0.022 0.000 0.298 272 G C -2.555 172.466 174.900 0.201 0.000 1.575 272 G CA -0.740 44.428 45.100 0.113 0.000 0.846 272 G HN 0.745 nan 8.290 nan 0.000 0.585 273 Y N 0.291 120.598 120.300 0.012 0.000 2.499 273 Y HA 0.640 5.177 4.550 -0.022 0.000 0.347 273 Y C 1.309 177.213 175.900 0.006 0.000 0.987 273 Y CA -0.097 58.010 58.100 0.012 0.000 1.044 273 Y CB 2.399 40.866 38.460 0.011 0.000 1.245 273 Y HN 0.615 nan 8.280 nan 0.000 0.461 274 T N 2.946 117.246 114.554 -0.424 0.000 2.896 274 T HA 0.113 4.450 4.350 -0.022 0.000 0.238 274 T C -2.204 172.372 174.700 -0.206 0.000 1.045 274 T CA 0.257 62.196 62.100 -0.269 0.000 1.248 274 T CB -0.829 67.876 68.868 -0.272 0.000 0.955 274 T HN 0.492 nan 8.240 nan 0.000 0.416 275 P HA 0.199 nan 4.420 nan 0.000 0.263 275 P C -0.153 177.171 177.300 0.039 0.000 1.247 275 P CA 0.546 63.587 63.100 -0.098 0.000 0.876 275 P CB 0.206 31.849 31.700 -0.094 0.000 0.928 276 L N 2.386 123.638 121.223 0.050 0.000 2.537 276 L HA 0.097 4.423 4.340 -0.022 0.000 0.224 276 L C 1.671 178.577 176.870 0.060 0.000 1.065 276 L CA 0.821 55.714 54.840 0.087 0.000 0.860 276 L CB 0.066 42.164 42.059 0.066 0.000 1.086 276 L HN 0.400 nan 8.230 nan 0.000 0.482 277 T N -4.730 109.851 114.554 0.046 0.000 2.501 277 T HA 0.398 4.735 4.350 -0.022 0.000 0.201 277 T C 0.396 175.125 174.700 0.048 0.000 0.734 277 T CA 0.457 62.586 62.100 0.050 0.000 1.356 277 T CB 0.695 69.597 68.868 0.057 0.000 1.754 277 T HN 0.180 nan 8.240 nan 0.000 0.455 278 T N 0.083 114.671 114.554 0.056 0.000 0.541 278 T HA 0.084 4.421 4.350 -0.022 0.000 0.774 278 T C -0.717 174.005 174.700 0.035 0.000 0.992 278 T CA 0.916 63.043 62.100 0.044 0.000 4.077 278 T CB -2.205 66.682 68.868 0.032 0.000 2.303 278 T HN 2.119 nan 8.240 nan 0.000 0.398 285 V N 2.125 122.038 119.914 -0.001 0.000 3.489 285 V HA 0.514 4.621 4.120 -0.022 0.000 0.297 285 V C 1.718 177.809 176.094 -0.004 0.000 1.071 285 V CA -0.278 62.020 62.300 -0.003 0.000 1.074 285 V CB 1.403 33.223 31.823 -0.004 0.000 1.188 285 V HN 1.005 nan 8.190 nan 0.000 0.458 286 R N 0.458 120.955 120.500 -0.005 0.000 2.282 286 R HA 0.354 4.681 4.340 -0.022 0.000 0.195 286 R C 0.107 176.403 176.300 -0.007 0.000 0.909 286 R CA 0.916 57.012 56.100 -0.005 0.000 1.039 286 R CB 0.265 30.562 30.300 -0.005 0.000 1.015 286 R HN 0.787 nan 8.270 nan 0.000 0.513 287 K N 0.260 120.655 120.400 -0.008 0.000 2.633 287 K HA 0.162 4.469 4.320 -0.022 0.000 0.268 287 K C -1.173 175.419 176.600 -0.013 0.000 1.005 287 K CA -0.275 56.005 56.287 -0.010 0.000 0.976 287 K CB 0.458 32.953 32.500 -0.010 0.000 1.372 287 K HN 0.143 nan 8.250 nan 0.000 0.420 288 T N -0.436 114.109 114.554 -0.015 0.000 3.068 288 T HA 0.621 4.958 4.350 -0.022 0.000 0.364 288 T C 0.269 174.956 174.700 -0.023 0.000 1.161 288 T CA 0.096 62.184 62.100 -0.020 0.000 1.155 288 T CB 0.491 69.346 68.868 -0.022 0.000 1.060 288 T HN 1.480 nan 8.240 nan 0.000 0.513 289 T N -0.873 113.668 114.554 -0.022 0.000 2.948 289 T HA 0.478 4.815 4.350 -0.022 0.000 0.285 289 T C 1.492 176.176 174.700 -0.026 0.000 1.019 289 T CA -0.741 61.346 62.100 -0.022 0.000 1.013 289 T CB 1.168 70.026 68.868 -0.017 0.000 1.117 289 T HN 0.158 nan 8.240 nan 0.000 0.533 290 V N 1.535 121.434 119.914 -0.024 0.000 2.794 290 V HA -0.139 3.968 4.120 -0.022 0.000 0.260 290 V C 2.375 178.454 176.094 -0.025 0.000 1.103 290 V CA 1.511 63.796 62.300 -0.026 0.000 1.125 290 V CB -1.517 30.295 31.823 -0.019 0.000 0.702 290 V HN 0.729 nan 8.190 nan 0.000 0.494 291 L N 1.028 122.238 121.223 -0.021 0.000 1.961 291 L HA -0.181 4.145 4.340 -0.022 0.000 0.210 291 L C 2.247 179.103 176.870 -0.023 0.000 1.072 291 L CA 2.211 57.039 54.840 -0.019 0.000 0.749 291 L CB -1.117 40.933 42.059 -0.015 0.000 0.889 291 L HN 0.455 nan 8.230 nan 0.000 0.432 292 D N -0.641 119.744 120.400 -0.025 0.000 2.392 292 D HA -0.099 4.528 4.640 -0.022 0.000 0.228 292 D C 1.789 178.066 176.300 -0.039 0.000 1.003 292 D CA 0.317 54.301 54.000 -0.028 0.000 0.917 292 D CB -0.211 40.574 40.800 -0.024 0.000 0.890 292 D HN 0.074 nan 8.370 nan 0.000 0.532 293 V N 0.064 119.951 119.914 -0.045 0.000 2.500 293 V HA -0.070 4.037 4.120 -0.022 0.000 0.243 293 V C 2.213 178.273 176.094 -0.057 0.000 1.039 293 V CA 1.172 63.433 62.300 -0.064 0.000 1.053 293 V CB -0.208 31.571 31.823 -0.073 0.000 0.695 293 V HN 0.223 nan 8.190 nan 0.000 0.463 294 M N -0.287 119.288 119.600 -0.041 0.000 2.236 294 M HA -0.079 4.388 4.480 -0.022 0.000 0.266 294 M C 2.640 178.918 176.300 -0.038 0.000 1.070 294 M CA 1.863 57.141 55.300 -0.035 0.000 1.137 294 M CB -0.492 32.094 32.600 -0.024 0.000 1.378 294 M HN 0.383 nan 8.290 nan 0.000 0.426 295 R N 1.289 121.769 120.500 -0.033 0.000 2.096 295 R HA -0.155 4.172 4.340 -0.022 0.000 0.240 295 R C 1.940 178.219 176.300 -0.033 0.000 1.139 295 R CA 2.400 58.482 56.100 -0.030 0.000 0.952 295 R CB -1.579 28.707 30.300 -0.024 0.000 0.854 295 R HN 0.448 nan 8.270 nan 0.000 0.436 296 R N 0.043 120.522 120.500 -0.036 0.000 2.090 296 R HA 0.202 4.528 4.340 -0.022 0.000 0.228 296 R C 2.480 178.761 176.300 -0.032 0.000 1.110 296 R CA 1.118 57.198 56.100 -0.033 0.000 0.973 296 R CB -0.360 29.917 30.300 -0.038 0.000 0.869 296 R HN 0.371 nan 8.270 nan 0.000 0.440 297 L N 0.584 121.784 121.223 -0.039 0.000 2.556 297 L HA -0.177 4.150 4.340 -0.022 0.000 0.230 297 L C 0.970 177.824 176.870 -0.027 0.000 1.163 297 L CA 0.521 55.344 54.840 -0.027 0.000 0.819 297 L CB -0.090 41.952 42.059 -0.028 0.000 0.939 297 L HN 0.182 nan 8.230 nan 0.000 0.452 298 L N -1.560 119.638 121.223 -0.042 0.000 2.609 298 L HA 0.115 4.442 4.340 -0.022 0.000 0.230 298 L C 0.983 177.843 176.870 -0.016 0.000 1.087 298 L CA 0.533 55.343 54.840 -0.050 0.000 0.874 298 L CB -0.257 41.741 42.059 -0.102 0.000 1.114 298 L HN 0.181 nan 8.230 nan 0.000 0.488 299 Q N 2.553 122.343 119.800 -0.018 0.000 2.262 299 Q HA 0.047 4.374 4.340 -0.022 0.000 0.272 299 Q C -1.266 174.727 176.000 -0.011 0.000 1.076 299 Q CA -1.258 54.538 55.803 -0.013 0.000 0.905 299 Q CB 0.628 29.359 28.738 -0.012 0.000 1.182 299 Q HN 0.106 nan 8.270 nan 0.000 0.390 300 P HA -0.263 nan 4.420 nan 0.000 0.220 300 P C 0.832 178.118 177.300 -0.023 0.000 1.144 300 P CA 1.411 64.492 63.100 -0.031 0.000 0.800 300 P CB 0.164 31.837 31.700 -0.045 0.000 0.772 301 K N -0.441 119.951 120.400 -0.014 0.000 2.281 301 K HA -0.102 4.204 4.320 -0.022 0.000 0.203 301 K C 1.388 177.985 176.600 -0.005 0.000 1.046 301 K CA 1.268 57.549 56.287 -0.009 0.000 0.938 301 K CB -0.629 31.868 32.500 -0.005 0.000 0.737 301 K HN 0.034 nan 8.250 nan 0.000 0.458 302 N N 0.746 119.445 118.700 -0.002 0.000 2.236 302 N HA 0.058 4.784 4.740 -0.022 0.000 0.196 302 N C -0.678 174.843 175.510 0.019 0.000 1.114 302 N CA 0.031 53.088 53.050 0.012 0.000 0.859 302 N CB 0.846 39.339 38.487 0.010 0.000 0.982 302 N HN -0.042 nan 8.380 nan 0.000 0.493 303 V N 2.795 122.710 119.914 0.001 0.000 2.455 303 V HA 0.152 4.259 4.120 -0.022 0.000 0.273 303 V C 1.137 177.224 176.094 -0.012 0.000 1.045 303 V CA -0.041 62.256 62.300 -0.006 0.000 0.976 303 V CB 0.850 32.649 31.823 -0.040 0.000 0.993 303 V HN 0.151 nan 8.190 nan 0.000 0.475 304 M N 5.841 125.442 119.600 0.001 0.000 3.722 304 M HA 0.249 4.716 4.480 -0.022 0.000 0.183 304 M C -0.712 175.570 176.300 -0.031 0.000 1.485 304 M CA 0.473 55.771 55.300 -0.002 0.000 1.685 304 M CB -0.662 31.949 32.600 0.017 0.000 1.198 304 M HN 0.383 nan 8.290 nan 0.000 0.494 305 V N -1.058 118.824 119.914 -0.053 0.000 3.147 305 V HA 0.341 4.448 4.120 -0.022 0.000 0.299 305 V C -0.658 175.388 176.094 -0.081 0.000 1.302 305 V CA -0.935 61.313 62.300 -0.087 0.000 1.015 305 V CB 2.707 34.450 31.823 -0.132 0.000 1.086 305 V HN 0.396 nan 8.190 nan 0.000 0.437 306 S N 1.423 117.075 115.700 -0.080 0.000 2.449 306 S HA 0.788 5.244 4.470 -0.022 0.000 0.310 306 S C -0.374 174.175 174.600 -0.085 0.000 1.096 306 S CA -0.618 57.544 58.200 -0.064 0.000 1.095 306 S CB 1.647 64.827 63.200 -0.033 0.000 1.007 306 S HN 0.780 nan 8.310 nan 0.000 0.474 307 T N 1.982 116.488 114.554 -0.079 0.000 2.893 307 T HA 0.888 5.225 4.350 -0.022 0.000 0.291 307 T C 0.136 174.809 174.700 -0.045 0.000 1.028 307 T CA -0.643 61.408 62.100 -0.082 0.000 0.995 307 T CB 1.952 70.756 68.868 -0.106 0.000 1.051 307 T HN 0.904 nan 8.240 nan 0.000 0.470 314 N N 0.631 119.345 118.700 0.022 0.000 3.201 314 N HA -0.305 4.422 4.740 -0.022 0.000 0.198 314 N C 0.291 175.860 175.510 0.099 0.000 0.165 314 N CA 2.705 55.805 53.050 0.083 0.000 3.047 314 N CB -2.146 36.349 38.487 0.013 0.000 1.089 314 N HN 0.883 nan 8.380 nan 0.000 0.362 315 H N 2.027 121.093 119.070 -0.006 0.000 2.998 315 H HA 0.317 4.859 4.556 -0.022 0.000 0.353 315 H C 0.924 176.205 175.328 -0.078 0.000 1.099 315 H CA 0.900 56.879 56.048 -0.114 0.000 1.393 315 H CB 0.195 29.849 29.762 -0.179 0.000 1.343 315 H HN 0.826 nan 8.280 nan 0.000 0.609 316 C N 1.547 120.774 119.300 -0.121 0.000 3.285 316 C HA 0.444 4.891 4.460 -0.022 0.000 0.325 316 C C -0.669 174.155 174.990 -0.276 0.000 1.304 316 C CA -1.384 57.601 59.018 -0.055 0.000 1.319 316 C CB -0.052 27.775 27.740 0.144 0.000 1.640 316 C HN 0.618 nan 8.230 nan 0.000 0.477 317 Y N 0.463 120.806 120.300 0.072 0.000 2.457 317 Y HA 0.448 4.985 4.550 -0.022 0.000 0.341 317 Y C 1.591 177.587 175.900 0.160 0.000 1.240 317 Y CA 1.025 59.231 58.100 0.177 0.000 1.437 317 Y CB 0.522 39.009 38.460 0.045 0.000 1.328 317 Y HN 0.869 nan 8.280 nan 0.000 0.588 318 I N -0.059 120.703 120.570 0.320 0.000 4.082 318 I HA 0.766 4.922 4.170 -0.022 0.000 0.337 318 I C 0.618 176.871 176.117 0.227 0.000 1.352 318 I CA 0.554 62.001 61.300 0.245 0.000 1.097 318 I CB -0.939 37.218 38.000 0.262 0.000 1.048 318 I HN 0.787 nan 8.210 nan 0.000 0.393 319 A N -0.283 122.735 122.820 0.330 0.000 2.611 319 A HA 0.653 4.960 4.320 -0.022 0.000 0.302 319 A C -1.434 176.338 177.584 0.314 0.000 0.947 319 A CA -0.270 51.927 52.037 0.268 0.000 0.697 319 A CB -0.120 18.977 19.000 0.162 0.000 1.247 319 A HN 0.719 nan 8.150 nan 0.000 0.403 320 I N 1.116 121.842 120.570 0.260 0.000 2.656 320 I HA 0.636 4.793 4.170 -0.022 0.000 0.292 320 I C -1.092 175.097 176.117 0.120 0.000 1.144 320 I CA -0.776 60.639 61.300 0.191 0.000 1.038 320 I CB 2.093 40.173 38.000 0.133 0.000 1.244 320 I HN 0.710 nan 8.210 nan 0.000 0.420 321 L N 5.885 127.167 121.223 0.098 0.000 2.370 321 L HA 0.655 4.982 4.340 -0.022 0.000 0.266 321 L C -1.421 175.488 176.870 0.065 0.000 1.002 321 L CA -0.079 54.806 54.840 0.075 0.000 0.818 321 L CB 1.886 43.991 42.059 0.077 0.000 1.325 321 L HN 0.469 nan 8.230 nan 0.000 0.418 322 N N 4.512 123.244 118.700 0.054 0.000 2.371 322 N HA 0.557 5.284 4.740 -0.022 0.000 0.291 322 N C -1.460 174.083 175.510 0.054 0.000 1.053 322 N CA -0.145 52.933 53.050 0.048 0.000 0.870 322 N CB 2.324 40.826 38.487 0.025 0.000 1.503 322 N HN 0.520 nan 8.380 nan 0.000 0.485 323 I N 3.038 123.650 120.570 0.070 0.000 2.390 323 I HA 0.372 4.528 4.170 -0.022 0.000 0.283 323 I C -0.538 175.623 176.117 0.073 0.000 1.016 323 I CA -0.687 60.660 61.300 0.079 0.000 1.151 323 I CB 0.876 38.938 38.000 0.103 0.000 1.293 323 I HN 0.266 nan 8.210 nan 0.000 0.458 324 I N 6.271 126.870 120.570 0.049 0.000 2.385 324 I HA 0.251 4.408 4.170 -0.022 0.000 0.294 324 I C 0.223 176.365 176.117 0.042 0.000 0.988 324 I CA -0.061 61.255 61.300 0.028 0.000 1.265 324 I CB 1.079 39.084 38.000 0.008 0.000 1.388 324 I HN 0.476 nan 8.210 nan 0.000 0.480 325 Q N 3.795 123.618 119.800 0.039 0.000 2.266 325 Q HA 0.723 5.049 4.340 -0.022 0.000 0.261 325 Q C 0.327 176.335 176.000 0.013 0.000 0.985 325 Q CA -0.544 55.285 55.803 0.044 0.000 0.873 325 Q CB 2.126 30.907 28.738 0.072 0.000 1.306 325 Q HN 0.931 nan 8.270 nan 0.000 0.447 326 G N 0.204 109.005 108.800 0.002 0.000 2.660 326 G HA2 -0.148 3.798 3.960 -0.022 0.000 0.215 326 G HA3 -0.148 3.798 3.960 -0.022 0.000 0.215 326 G C -0.403 174.489 174.900 -0.013 0.000 1.345 326 G CA -0.471 44.620 45.100 -0.015 0.000 0.877 326 G HN 0.833 nan 8.290 nan 0.000 0.549 327 E N -1.233 118.956 120.200 -0.019 0.000 2.414 327 E HA 0.535 4.872 4.350 -0.022 0.000 0.263 327 E C 1.172 177.765 176.600 -0.012 0.000 1.000 327 E CA 0.863 57.253 56.400 -0.016 0.000 0.914 327 E CB 1.196 30.885 29.700 -0.019 0.000 0.948 327 E HN 1.914 nan 8.360 nan 0.000 0.444 328 V N 0.536 120.445 119.914 -0.009 0.000 3.155 328 V HA 0.108 4.214 4.120 -0.022 0.000 0.225 328 V C -0.213 175.878 176.094 -0.007 0.000 1.462 328 V CA 0.338 62.633 62.300 -0.007 0.000 1.270 328 V CB 0.043 31.865 31.823 -0.002 0.000 1.112 328 V HN 0.949 nan 8.190 nan 0.000 0.479 329 D N 0.897 121.294 120.400 -0.005 0.000 4.201 329 D HA -0.115 4.511 4.640 -0.022 0.000 0.238 329 D C -2.077 174.220 176.300 -0.004 0.000 1.070 329 D CA 0.586 54.583 54.000 -0.006 0.000 1.208 329 D CB -0.260 40.535 40.800 -0.008 0.000 0.825 329 D HN 0.297 nan 8.370 nan 0.000 0.404 330 P HA -0.175 nan 4.420 nan 0.000 0.228 330 P C 1.217 178.515 177.300 -0.003 0.000 1.143 330 P CA 1.213 64.313 63.100 -0.001 0.000 0.771 330 P CB 0.205 31.906 31.700 0.002 0.000 0.764 331 T N -2.677 111.874 114.554 -0.005 0.000 2.896 331 T HA -0.126 4.211 4.350 -0.022 0.000 0.263 331 T C 2.299 176.995 174.700 -0.006 0.000 1.050 331 T CA 1.582 63.678 62.100 -0.006 0.000 1.140 331 T CB -0.859 68.004 68.868 -0.007 0.000 0.877 331 T HN 0.201 nan 8.240 nan 0.000 0.457 332 Q N 1.122 120.918 119.800 -0.007 0.000 2.124 332 Q HA -0.050 4.277 4.340 -0.022 0.000 0.202 332 Q C 2.632 178.627 176.000 -0.007 0.000 0.977 332 Q CA 1.675 57.474 55.803 -0.008 0.000 0.850 332 Q CB -1.478 27.255 28.738 -0.009 0.000 0.901 332 Q HN 0.525 nan 8.270 nan 0.000 0.429 333 V N 0.395 120.305 119.914 -0.006 0.000 2.343 333 V HA -0.265 3.842 4.120 -0.022 0.000 0.247 333 V C 2.644 178.735 176.094 -0.006 0.000 1.051 333 V CA 2.635 64.932 62.300 -0.006 0.000 1.036 333 V CB -1.633 30.188 31.823 -0.003 0.000 0.654 333 V HN 0.977 nan 8.190 nan 0.000 0.451 334 H N -0.072 118.994 119.070 -0.007 0.000 2.353 334 H HA -0.120 4.423 4.556 -0.022 0.000 0.300 334 H C 2.401 177.724 175.328 -0.008 0.000 1.090 334 H CA 2.971 59.014 56.048 -0.009 0.000 1.327 334 H CB -0.721 29.036 29.762 -0.009 0.000 1.383 334 H HN 0.567 nan 8.280 nan 0.000 0.508 335 K N 1.169 121.564 120.400 -0.007 0.000 2.211 335 K HA -0.113 4.194 4.320 -0.022 0.000 0.204 335 K C 2.703 179.299 176.600 -0.006 0.000 1.047 335 K CA 2.037 58.320 56.287 -0.007 0.000 0.935 335 K CB -1.111 31.385 32.500 -0.007 0.000 0.728 335 K HN 0.934 nan 8.250 nan 0.000 0.452 336 S N 0.294 115.990 115.700 -0.007 0.000 2.395 336 S HA -0.013 4.444 4.470 -0.022 0.000 0.225 336 S C 2.210 176.808 174.600 -0.003 0.000 1.027 336 S CA 1.050 59.246 58.200 -0.006 0.000 0.965 336 S CB -0.279 62.916 63.200 -0.009 0.000 0.812 336 S HN 0.436 nan 8.310 nan 0.000 0.482 337 L N 1.581 122.802 121.223 -0.003 0.000 2.046 337 L HA -0.070 4.256 4.340 -0.022 0.000 0.208 337 L C 3.609 180.481 176.870 0.003 0.000 1.077 337 L CA 1.764 56.605 54.840 0.001 0.000 0.747 337 L CB -1.283 40.771 42.059 -0.008 0.000 0.896 337 L HN 0.563 nan 8.230 nan 0.000 0.432 338 Q N 0.157 119.956 119.800 -0.002 0.000 2.061 338 Q HA -0.226 4.100 4.340 -0.022 0.000 0.204 338 Q C 2.301 178.303 176.000 0.004 0.000 0.984 338 Q CA 1.730 57.533 55.803 -0.001 0.000 0.846 338 Q CB -0.845 27.891 28.738 -0.004 0.000 0.902 338 Q HN 0.371 nan 8.270 nan 0.000 0.421 339 R N 0.144 120.645 120.500 0.002 0.000 2.127 339 R HA -0.017 4.310 4.340 -0.022 0.000 0.238 339 R C 2.290 178.594 176.300 0.007 0.000 1.134 339 R CA 1.538 57.640 56.100 0.003 0.000 0.975 339 R CB -0.718 29.582 30.300 -0.001 0.000 0.865 339 R HN 0.700 nan 8.270 nan 0.000 0.447 340 I N 0.445 121.022 120.570 0.011 0.000 2.233 340 I HA -0.228 3.929 4.170 -0.022 0.000 0.243 340 I C 3.138 179.276 176.117 0.035 0.000 1.093 340 I CA 1.538 62.850 61.300 0.020 0.000 1.380 340 I CB -0.587 37.430 38.000 0.028 0.000 1.067 340 I HN 0.141 nan 8.210 nan 0.000 0.413 341 R N 0.934 121.455 120.500 0.034 0.000 2.117 341 R HA -0.195 4.132 4.340 -0.022 0.000 0.243 341 R C 1.894 178.213 176.300 0.030 0.000 1.143 341 R CA 1.914 58.036 56.100 0.037 0.000 0.968 341 R CB -1.366 28.945 30.300 0.017 0.000 0.863 341 R HN 0.474 nan 8.270 nan 0.000 0.444 342 E N -0.374 119.838 120.200 0.020 0.000 2.250 342 E HA 0.007 4.343 4.350 -0.022 0.000 0.192 342 E C 2.014 178.625 176.600 0.017 0.000 0.986 342 E CA 0.501 56.910 56.400 0.016 0.000 0.849 342 E CB 0.149 29.855 29.700 0.010 0.000 0.797 342 E HN 0.584 nan 8.360 nan 0.000 0.482 343 R N 0.590 121.100 120.500 0.016 0.000 2.310 343 R HA 0.018 4.345 4.340 -0.022 0.000 0.202 343 R C 1.133 177.444 176.300 0.019 0.000 0.933 343 R CA 0.805 56.914 56.100 0.014 0.000 1.054 343 R CB -0.123 30.182 30.300 0.008 0.000 0.985 343 R HN 0.007 nan 8.270 nan 0.000 0.489 344 K N 0.896 121.313 120.400 0.028 0.000 3.035 344 K HA -0.208 4.099 4.320 -0.022 0.000 0.262 344 K C 0.747 177.363 176.600 0.026 0.000 1.024 344 K CA 1.487 57.797 56.287 0.039 0.000 0.748 344 K CB -2.880 29.643 32.500 0.039 0.000 1.247 344 K HN 0.303 nan 8.250 nan 0.000 0.482 345 L N -1.617 119.613 121.223 0.012 0.000 2.127 345 L HA 0.025 4.351 4.340 -0.022 0.000 0.211 345 L C 1.673 178.512 176.870 -0.053 0.000 1.089 345 L CA 1.415 56.247 54.840 -0.014 0.000 0.757 345 L CB -0.107 41.938 42.059 -0.022 0.000 0.899 345 L HN 0.794 nan 8.230 nan 0.000 0.434 346 A N 0.374 123.146 122.820 -0.080 0.000 2.287 346 A HA 0.392 4.698 4.320 -0.022 0.000 0.317 346 A C -0.503 176.957 177.584 -0.208 0.000 1.220 346 A CA -0.413 51.450 52.037 -0.290 0.000 0.835 346 A CB 0.435 19.125 19.000 -0.516 0.000 1.180 346 A HN 0.221 nan 8.150 nan 0.000 0.500 347 N N 2.752 121.375 118.700 -0.128 0.000 2.500 347 N HA 0.514 5.240 4.740 -0.022 0.000 0.236 347 N C -0.876 174.650 175.510 0.026 0.000 1.022 347 N CA -0.121 52.949 53.050 0.033 0.000 0.935 347 N CB -0.102 38.453 38.487 0.113 0.000 1.147 347 N HN 0.410 nan 8.380 nan 0.000 0.512 348 F N 2.207 122.242 119.950 0.142 0.000 2.251 348 F HA 0.443 4.956 4.527 -0.023 0.000 0.302 348 F C 1.375 177.215 175.800 0.066 0.000 1.143 348 F CA -1.056 57.019 58.000 0.124 0.000 1.104 348 F CB 0.260 39.271 39.000 0.018 0.000 1.516 348 F HN 0.276 nan 8.300 nan 0.000 0.511 349 I N 0.213 120.910 120.570 0.210 0.000 3.060 349 I HA 0.163 4.320 4.170 -0.022 0.000 0.285 349 I C -1.857 174.240 176.117 -0.034 0.000 1.190 349 I CA -1.352 59.954 61.300 0.011 0.000 1.363 349 I CB 0.166 37.906 38.000 -0.434 0.000 1.396 349 I HN 0.339 nan 8.210 nan 0.000 0.607 350 P HA 0.031 nan 4.420 nan 0.000 0.244 350 P C 0.817 178.172 177.300 0.093 0.000 1.191 350 P CA 0.795 63.947 63.100 0.086 0.000 0.829 350 P CB 0.099 31.886 31.700 0.146 0.000 1.008 351 W N 0.654 121.976 121.300 0.037 0.000 3.391 351 W HA 0.620 5.267 4.660 -0.022 0.000 0.372 351 W C -0.305 176.232 176.519 0.030 0.000 1.171 351 W CA -0.003 57.357 57.345 0.026 0.000 1.862 351 W CB -0.368 29.105 29.460 0.022 0.000 1.048 351 W HN -0.121 nan 8.180 nan 0.000 0.726 352 G N 0.706 109.318 108.800 -0.313 0.000 2.349 352 G HA2 0.318 4.265 3.960 -0.022 0.000 0.294 352 G HA3 0.318 4.265 3.960 -0.022 0.000 0.294 352 G C -3.134 171.599 174.900 -0.279 0.000 1.380 352 G CA -1.153 43.759 45.100 -0.314 0.000 0.811 352 G HN -0.319 nan 8.290 nan 0.000 0.519 353 P HA 0.387 nan 4.420 nan 0.000 0.254 353 P C 0.173 177.291 177.300 -0.303 0.000 1.186 353 P CA 0.396 63.369 63.100 -0.211 0.000 0.868 353 P CB 0.497 32.101 31.700 -0.159 0.000 0.856 354 A N 2.919 125.533 122.820 -0.345 0.000 2.545 354 A HA 0.497 4.804 4.320 -0.022 0.000 0.297 354 A C 0.788 177.833 177.584 -0.898 0.000 1.340 354 A CA 0.619 52.264 52.037 -0.654 0.000 1.016 354 A CB -1.135 17.611 19.000 -0.423 0.000 1.122 354 A HN 0.537 nan 8.150 nan 0.000 0.537 355 S N 1.987 117.146 115.700 -0.901 0.000 2.540 355 S HA 0.701 5.157 4.470 -0.022 0.000 0.275 355 S C -0.430 173.932 174.600 -0.396 0.000 1.123 355 S CA -0.580 57.265 58.200 -0.592 0.000 0.907 355 S CB 0.915 63.939 63.200 -0.293 0.000 1.081 355 S HN 1.282 nan 8.310 nan 0.000 0.476 356 I N 1.672 122.122 120.570 -0.200 0.000 2.404 356 I HA 0.517 4.673 4.170 -0.022 0.000 0.293 356 I C -0.821 175.293 176.117 -0.005 0.000 0.992 356 I CA -0.537 60.772 61.300 0.016 0.000 1.149 356 I CB 1.628 39.702 38.000 0.123 0.000 1.315 356 I HN 0.731 nan 8.210 nan 0.000 0.446 357 Q N 5.651 125.464 119.800 0.021 0.000 2.256 357 Q HA 0.543 4.870 4.340 -0.022 0.000 0.257 357 Q C -0.995 175.021 176.000 0.026 0.000 0.936 357 Q CA -0.810 55.002 55.803 0.016 0.000 0.903 357 Q CB 2.760 31.512 28.738 0.024 0.000 1.263 357 Q HN 0.546 nan 8.270 nan 0.000 0.440 358 V N 0.852 120.779 119.914 0.020 0.000 2.850 358 V HA 0.830 4.937 4.120 -0.022 0.000 0.315 358 V C -0.558 175.555 176.094 0.033 0.000 1.064 358 V CA -0.742 61.573 62.300 0.025 0.000 0.979 358 V CB 1.777 33.609 31.823 0.016 0.000 1.039 358 V HN 0.857 nan 8.190 nan 0.000 0.452 359 A N 2.280 125.124 122.820 0.040 0.000 2.547 359 A HA 0.714 5.021 4.320 -0.022 0.000 0.279 359 A C -0.623 176.993 177.584 0.052 0.000 1.088 359 A CA -0.224 51.842 52.037 0.049 0.000 0.796 359 A CB 0.988 20.023 19.000 0.057 0.000 1.308 359 A HN 1.643 nan 8.150 nan 0.000 0.415 360 L N 1.671 122.923 121.223 0.048 0.000 2.334 360 L HA 0.755 5.081 4.340 -0.022 0.000 0.286 360 L C 0.564 177.470 176.870 0.061 0.000 1.108 360 L CA 0.315 55.183 54.840 0.045 0.000 0.875 360 L CB -0.418 41.660 42.059 0.032 0.000 1.246 360 L HN 0.966 nan 8.230 nan 0.000 0.439 361 S N 2.151 117.897 115.700 0.077 0.000 2.690 361 S HA 0.777 5.234 4.470 -0.022 0.000 0.291 361 S C 0.823 175.482 174.600 0.099 0.000 1.138 361 S CA -0.552 57.712 58.200 0.108 0.000 1.013 361 S CB 1.017 64.301 63.200 0.141 0.000 1.053 361 S HN 0.867 nan 8.310 nan 0.000 0.539 362 R N 1.219 121.791 120.500 0.120 0.000 2.811 362 R HA 0.552 4.878 4.340 -0.022 0.000 0.237 362 R C -0.043 176.274 176.300 0.028 0.000 1.231 362 R CA -0.507 55.610 56.100 0.029 0.000 1.070 362 R CB 0.270 30.553 30.300 -0.029 0.000 1.126 362 R HN 0.587 nan 8.270 nan 0.000 0.540 363 K N -0.566 119.717 120.400 -0.196 0.000 2.175 363 K HA 0.309 4.615 4.320 -0.022 0.000 0.257 363 K C -1.083 175.100 176.600 -0.695 0.000 1.026 363 K CA -0.805 55.349 56.287 -0.221 0.000 0.866 363 K CB 1.613 34.056 32.500 -0.095 0.000 1.474 363 K HN 0.627 nan 8.250 nan 0.000 0.442 364 S N 0.213 115.657 115.700 -0.427 0.000 2.578 364 S HA 0.371 4.828 4.470 -0.022 0.000 0.283 364 S C -2.448 171.953 174.600 -0.332 0.000 1.195 364 S CA -1.247 56.730 58.200 -0.371 0.000 1.050 364 S CB 1.222 64.464 63.200 0.071 0.000 1.012 364 S HN 0.241 nan 8.310 nan 0.000 0.511 365 P HA 0.220 nan 4.420 nan 0.000 0.290 365 P C -1.262 175.173 177.300 -1.441 0.000 1.584 365 P CA 0.524 63.057 63.100 -0.944 0.000 0.813 365 P CB -0.767 30.404 31.700 -0.881 0.000 1.775 373 V N 0.480 120.377 119.914 -0.028 0.000 3.816 373 V HA 0.786 4.892 4.120 -0.022 0.000 0.281 373 V C 1.000 177.065 176.094 -0.049 0.000 1.027 373 V CA 0.437 62.716 62.300 -0.034 0.000 1.032 373 V CB 1.396 33.194 31.823 -0.042 0.000 1.226 373 V HN 1.442 nan 8.190 nan 0.000 0.448 374 S N -1.235 114.420 115.700 -0.074 0.000 2.604 374 S HA 0.576 5.032 4.470 -0.022 0.000 0.296 374 S C -0.723 173.776 174.600 -0.168 0.000 1.097 374 S CA 0.023 58.137 58.200 -0.142 0.000 0.883 374 S CB 0.967 64.159 63.200 -0.013 0.000 1.081 374 S HN 1.455 nan 8.310 nan 0.000 0.448 375 G N 2.157 110.734 108.800 -0.371 0.000 2.667 375 G HA2 0.706 4.653 3.960 -0.022 0.000 0.298 375 G HA3 0.706 4.653 3.960 -0.022 0.000 0.298 375 G C -1.924 172.857 174.900 -0.198 0.000 1.377 375 G CA -0.610 44.365 45.100 -0.209 0.000 0.964 375 G HN 0.952 nan 8.290 nan 0.000 0.493 376 L N 2.175 123.450 121.223 0.088 0.000 2.385 376 L HA 0.783 5.110 4.340 -0.022 0.000 0.273 376 L C -0.422 176.531 176.870 0.139 0.000 0.990 376 L CA -0.976 54.013 54.840 0.248 0.000 0.821 376 L CB 2.014 44.283 42.059 0.350 0.000 1.279 376 L HN 0.585 nan 8.230 nan 0.000 0.412 377 M N 5.863 125.540 119.600 0.129 0.000 2.436 377 M HA 0.536 5.002 4.480 -0.022 0.000 0.331 377 M C -1.742 174.622 176.300 0.107 0.000 1.135 377 M CA -0.449 54.907 55.300 0.094 0.000 0.987 377 M CB 1.779 34.419 32.600 0.067 0.000 1.687 377 M HN 0.709 nan 8.290 nan 0.000 0.445 378 M N 4.264 123.926 119.600 0.104 0.000 2.165 378 M HA 0.594 5.061 4.480 -0.022 0.000 0.283 378 M C -1.279 175.098 176.300 0.129 0.000 0.978 378 M CA -0.476 54.887 55.300 0.105 0.000 0.948 378 M CB 2.108 34.763 32.600 0.091 0.000 1.599 378 M HN 0.769 nan 8.290 nan 0.000 0.450 379 A N 2.955 125.869 122.820 0.156 0.000 2.435 379 A HA 0.640 4.946 4.320 -0.022 0.000 0.304 379 A C -1.336 176.373 177.584 0.209 0.000 1.064 379 A CA -0.815 51.362 52.037 0.234 0.000 0.727 379 A CB 1.529 20.771 19.000 0.403 0.000 1.284 379 A HN 0.900 nan 8.150 nan 0.000 0.415 380 N N 1.324 120.166 118.700 0.237 0.000 2.527 380 N HA 0.242 4.969 4.740 -0.022 0.000 0.236 380 N C -0.885 174.752 175.510 0.212 0.000 0.999 380 N CA -0.267 52.907 53.050 0.206 0.000 0.935 380 N CB 0.314 38.925 38.487 0.205 0.000 1.132 380 N HN 0.775 nan 8.380 nan 0.000 0.511 381 H N 2.435 121.497 119.070 -0.012 0.000 2.569 381 H HA 0.206 4.749 4.556 -0.023 0.000 0.357 381 H C 0.547 175.770 175.328 -0.176 0.000 1.153 381 H CA -0.437 55.495 56.048 -0.193 0.000 1.193 381 H CB 2.005 31.459 29.762 -0.512 0.000 1.602 381 H HN 0.481 nan 8.280 nan 0.000 0.523 382 T N 1.769 115.936 114.554 -0.645 0.000 2.622 382 T HA -0.214 4.123 4.350 -0.022 0.000 0.266 382 T C 2.013 176.308 174.700 -0.675 0.000 1.047 382 T CA 2.107 63.929 62.100 -0.463 0.000 1.159 382 T CB -0.530 68.179 68.868 -0.265 0.000 0.863 382 T HN 0.718 nan 8.240 nan 0.000 0.422 383 S N 1.371 116.440 115.700 -1.051 0.000 2.547 383 S HA -0.097 4.360 4.470 -0.022 0.000 0.255 383 S C 1.735 176.012 174.600 -0.538 0.000 0.977 383 S CA 0.397 57.970 58.200 -1.046 0.000 0.960 383 S CB -0.929 61.944 63.200 -0.545 0.000 0.746 383 S HN 0.363 nan 8.310 nan 0.000 0.532 384 I N 2.763 123.067 120.570 -0.444 0.000 2.830 384 I HA -0.077 4.080 4.170 -0.022 0.000 0.263 384 I C 2.245 177.818 176.117 -0.906 0.000 1.230 384 I CA 0.872 61.883 61.300 -0.482 0.000 1.480 384 I CB -0.540 37.301 38.000 -0.265 0.000 1.095 384 I HN 0.505 nan 8.210 nan 0.000 0.455 385 S N -1.304 113.964 115.700 -0.720 0.000 2.419 385 S HA -0.190 4.267 4.470 -0.022 0.000 0.233 385 S C 2.197 176.448 174.600 -0.580 0.000 1.016 385 S CA 1.232 59.021 58.200 -0.686 0.000 0.974 385 S CB -1.020 62.040 63.200 -0.233 0.000 0.786 385 S HN 0.506 nan 8.310 nan 0.000 0.492 386 S N 1.804 117.230 115.700 -0.457 0.000 2.374 386 S HA -0.060 4.397 4.470 -0.022 0.000 0.227 386 S C 1.761 176.216 174.600 -0.241 0.000 1.037 386 S CA 1.475 59.512 58.200 -0.271 0.000 1.024 386 S CB -0.664 62.404 63.200 -0.220 0.000 0.861 386 S HN 0.635 nan 8.310 nan 0.000 0.456 387 L N -0.179 120.820 121.223 -0.372 0.000 2.093 387 L HA -0.036 4.290 4.340 -0.022 0.000 0.208 387 L C 2.265 179.183 176.870 0.079 0.000 1.085 387 L CA 1.328 56.088 54.840 -0.133 0.000 0.755 387 L CB -0.707 41.273 42.059 -0.132 0.000 0.904 387 L HN 0.400 nan 8.230 nan 0.000 0.435 388 F N 0.552 120.506 119.950 0.007 0.000 2.146 388 F HA -0.179 4.337 4.527 -0.018 0.000 0.298 388 F C 3.111 178.893 175.800 -0.030 0.000 1.096 388 F CA 0.694 58.679 58.000 -0.026 0.000 1.275 388 F CB -0.806 38.121 39.000 -0.122 0.000 1.008 388 F HN 0.154 nan 8.300 nan 0.000 0.480 389 E N 1.453 121.709 120.200 0.094 0.000 2.031 389 E HA -0.243 4.093 4.350 -0.022 0.000 0.193 389 E C 2.021 178.644 176.600 0.040 0.000 0.994 389 E CA 1.439 57.867 56.400 0.046 0.000 0.800 389 E CB -1.061 28.639 29.700 -0.001 0.000 0.752 389 E HN 0.379 nan 8.360 nan 0.000 0.447 390 R N -0.249 120.266 120.500 0.025 0.000 2.211 390 R HA -0.130 4.197 4.340 -0.022 0.000 0.240 390 R C 2.315 178.640 176.300 0.043 0.000 1.144 390 R CA 1.969 58.086 56.100 0.028 0.000 0.992 390 R CB -0.467 29.848 30.300 0.025 0.000 0.869 390 R HN 0.495 nan 8.270 nan 0.000 0.462 391 T N -0.716 113.878 114.554 0.066 0.000 2.852 391 T HA -0.065 4.271 4.350 -0.022 0.000 0.256 391 T C 1.901 176.624 174.700 0.037 0.000 1.038 391 T CA 1.027 63.152 62.100 0.042 0.000 1.141 391 T CB -0.166 68.727 68.868 0.042 0.000 0.869 391 T HN 0.349 nan 8.240 nan 0.000 0.439 392 C N 1.709 121.044 119.300 0.058 0.000 2.436 392 C HA -0.034 4.413 4.460 -0.022 0.000 0.277 392 C C 3.384 178.428 174.990 0.091 0.000 1.241 392 C CA 1.286 60.367 59.018 0.106 0.000 1.721 392 C CB -1.331 26.464 27.740 0.091 0.000 2.043 392 C HN 0.691 nan 8.230 nan 0.000 0.472 393 R N 0.440 120.965 120.500 0.042 0.000 2.133 393 R HA -0.266 4.061 4.340 -0.022 0.000 0.247 393 R C 1.788 178.081 176.300 -0.011 0.000 1.151 393 R CA 2.459 58.565 56.100 0.009 0.000 0.971 393 R CB -1.372 28.930 30.300 0.005 0.000 0.866 393 R HN 0.812 nan 8.270 nan 0.000 0.447 394 Q N -1.908 117.893 119.800 0.000 0.000 2.079 394 Q HA -0.095 4.232 4.340 -0.022 0.000 0.200 394 Q C 2.155 178.121 176.000 -0.057 0.000 0.974 394 Q CA 1.534 57.323 55.803 -0.024 0.000 0.840 394 Q CB -0.196 28.532 28.738 -0.015 0.000 0.898 394 Q HN 0.809 nan 8.270 nan 0.000 0.430 395 Y N 2.161 122.356 120.300 -0.174 0.000 2.089 395 Y HA -0.268 4.268 4.550 -0.024 0.000 0.282 395 Y C 1.703 177.502 175.900 -0.168 0.000 1.139 395 Y CA 1.759 59.702 58.100 -0.261 0.000 1.123 395 Y CB -0.485 37.848 38.460 -0.212 0.000 0.980 395 Y HN 0.092 nan 8.280 nan 0.000 0.493 396 D N 0.331 120.525 120.400 -0.344 0.000 2.127 396 D HA -0.300 4.326 4.640 -0.022 0.000 0.190 396 D C 2.354 178.479 176.300 -0.293 0.000 1.000 396 D CA 2.629 56.396 54.000 -0.389 0.000 0.839 396 D CB -0.467 40.244 40.800 -0.150 0.000 0.955 396 D HN 0.483 nan 8.370 nan 0.000 0.446 397 K N 1.742 122.036 120.400 -0.177 0.000 2.000 397 K HA -0.156 4.151 4.320 -0.022 0.000 0.218 397 K C 2.383 178.891 176.600 -0.153 0.000 1.053 397 K CA 1.537 57.747 56.287 -0.129 0.000 0.946 397 K CB -1.484 30.967 32.500 -0.082 0.000 0.723 397 K HN 0.202 nan 8.250 nan 0.000 0.446 398 L N -0.412 120.705 121.223 -0.176 0.000 2.261 398 L HA -0.131 4.196 4.340 -0.022 0.000 0.216 398 L C 2.855 179.648 176.870 -0.129 0.000 1.114 398 L CA 1.596 56.342 54.840 -0.157 0.000 0.777 398 L CB -0.334 41.601 42.059 -0.207 0.000 0.910 398 L HN 0.422 nan 8.230 nan 0.000 0.440 399 R N 1.472 121.810 120.500 -0.272 0.000 2.090 399 R HA -0.032 4.295 4.340 -0.022 0.000 0.219 399 R C 2.178 178.397 176.300 -0.134 0.000 1.100 399 R CA 1.535 57.505 56.100 -0.217 0.000 0.991 399 R CB -0.450 29.450 30.300 -0.667 0.000 0.893 399 R HN 0.114 nan 8.270 nan 0.000 0.443 400 K N 1.087 121.391 120.400 -0.161 0.000 2.699 400 K HA 0.036 4.343 4.320 -0.022 0.000 0.205 400 K C 1.068 177.620 176.600 -0.081 0.000 1.008 400 K CA 1.072 57.296 56.287 -0.106 0.000 1.100 400 K CB -0.673 31.767 32.500 -0.101 0.000 0.878 400 K HN 0.396 nan 8.250 nan 0.000 0.496 401 R N -1.285 119.168 120.500 -0.079 0.000 2.551 401 R HA 0.112 4.439 4.340 -0.022 0.000 0.316 401 R C -0.537 175.719 176.300 -0.074 0.000 0.934 401 R CA 0.077 56.129 56.100 -0.079 0.000 1.117 401 R CB 0.563 30.802 30.300 -0.102 0.000 1.626 401 R HN 0.573 nan 8.270 nan 0.000 0.513 402 E N 0.500 120.675 120.200 -0.042 0.000 2.416 402 E HA -0.189 4.147 4.350 -0.022 0.000 0.249 402 E C -0.624 175.949 176.600 -0.045 0.000 1.124 402 E CA 0.398 56.788 56.400 -0.016 0.000 0.732 402 E CB -1.134 28.546 29.700 -0.033 0.000 1.286 402 E HN 0.452 nan 8.360 nan 0.000 0.394 403 A N 0.004 122.781 122.820 -0.071 0.000 2.511 403 A HA 0.336 4.643 4.320 -0.022 0.000 0.242 403 A C 0.703 178.199 177.584 -0.147 0.000 1.069 403 A CA 0.585 52.430 52.037 -0.319 0.000 0.763 403 A CB -0.450 18.292 19.000 -0.429 0.000 1.001 403 A HN 0.474 nan 8.150 nan 0.000 0.498 404 F N -0.167 119.864 119.950 0.135 0.000 3.118 404 F HA -0.301 4.210 4.527 -0.026 0.000 0.280 404 F C 1.189 177.026 175.800 0.061 0.000 0.857 404 F CA 0.728 58.793 58.000 0.110 0.000 0.958 404 F CB -1.766 37.324 39.000 0.150 0.000 1.177 404 F HN 0.519 nan 8.300 nan 0.000 0.490 405 L N -0.260 121.035 121.223 0.120 0.000 2.661 405 L HA -0.149 4.177 4.340 -0.022 0.000 0.236 405 L C 1.194 178.078 176.870 0.024 0.000 1.176 405 L CA 1.069 55.914 54.840 0.009 0.000 0.836 405 L CB -0.433 41.602 42.059 -0.039 0.000 0.960 405 L HN 0.143 nan 8.230 nan 0.000 0.455 406 E N 0.957 121.208 120.200 0.085 0.000 2.028 406 E HA 0.120 4.457 4.350 -0.022 0.000 0.266 406 E C 0.418 177.076 176.600 0.097 0.000 0.962 406 E CA -0.027 56.420 56.400 0.078 0.000 0.784 406 E CB 0.225 29.973 29.700 0.080 0.000 1.114 406 E HN 0.372 nan 8.360 nan 0.000 0.414 407 Q N 0.583 120.429 119.800 0.076 0.000 7.939 407 Q HA -0.139 4.188 4.340 -0.022 0.000 0.368 407 Q C 0.869 176.913 176.000 0.075 0.000 0.943 407 Q CA 0.553 56.403 55.803 0.078 0.000 0.540 407 Q CB -1.390 27.400 28.738 0.088 0.000 0.167 407 Q HN 0.262 nan 8.270 nan 0.000 0.898 408 F N 1.751 121.740 119.950 0.065 0.000 2.262 408 F HA 0.475 4.988 4.527 -0.022 0.000 0.292 408 F C 2.660 178.472 175.800 0.020 0.000 1.081 408 F CA 1.750 59.795 58.000 0.074 0.000 1.355 408 F CB -0.899 38.154 39.000 0.089 0.000 1.069 408 F HN 0.436 nan 8.300 nan 0.000 0.506 409 R N 1.165 121.655 120.500 -0.018 0.000 2.346 409 R HA 0.322 4.648 4.340 -0.022 0.000 0.208 409 R C 1.354 177.695 176.300 0.068 0.000 1.052 409 R CA 1.134 57.215 56.100 -0.032 0.000 1.116 409 R CB -2.379 27.905 30.300 -0.027 0.000 1.003 409 R HN 0.885 nan 8.270 nan 0.000 0.482 410 K N 1.727 122.168 120.400 0.069 0.000 2.577 410 K HA 0.211 4.518 4.320 -0.022 0.000 0.210 410 K C 0.023 176.694 176.600 0.119 0.000 1.048 410 K CA 0.485 56.838 56.287 0.110 0.000 1.188 410 K CB -0.593 31.957 32.500 0.084 0.000 0.910 410 K HN 0.859 nan 8.250 nan 0.000 0.483 411 E N -0.682 119.560 120.200 0.069 0.000 2.619 411 E HA 0.121 4.458 4.350 -0.022 0.000 0.320 411 E C -1.509 174.952 176.600 -0.232 0.000 1.085 411 E CA -0.299 56.121 56.400 0.034 0.000 0.638 411 E CB -1.278 28.454 29.700 0.054 0.000 1.315 411 E HN 0.208 nan 8.360 nan 0.000 0.407 412 D N 1.299 121.238 120.400 -0.768 0.000 2.746 412 D HA -0.203 4.424 4.640 -0.022 0.000 0.236 412 D C -0.238 175.487 176.300 -0.958 0.000 1.129 412 D CA 1.396 54.701 54.000 -1.158 0.000 0.691 412 D CB -0.792 39.834 40.800 -0.291 0.000 1.077 412 D HN 0.487 nan 8.370 nan 0.000 0.432 413 M N -0.286 118.632 119.600 -1.137 0.000 3.114 413 M HA 0.357 4.824 4.480 -0.022 0.000 0.386 413 M C -0.467 175.583 176.300 -0.417 0.000 1.417 413 M CA -0.266 54.710 55.300 -0.541 0.000 0.785 413 M CB 0.338 32.758 32.600 -0.300 0.000 1.413 413 M HN 0.136 nan 8.290 nan 0.000 0.498 414 F N 0.398 120.312 119.950 -0.061 0.000 2.804 414 F HA 0.166 4.724 4.527 0.051 0.000 0.303 414 F C 1.173 176.928 175.800 -0.074 0.000 1.154 414 F CA -0.157 57.807 58.000 -0.059 0.000 1.401 414 F CB -0.349 38.632 39.000 -0.032 0.000 1.106 414 F HN 0.249 nan 8.300 nan 0.000 0.568 415 K N -1.275 119.100 120.400 -0.041 0.000 1.833 415 K HA 0.322 4.628 4.320 -0.022 0.000 0.253 415 K C -1.535 174.956 176.600 -0.180 0.000 0.656 415 K CA -0.883 55.363 56.287 -0.068 0.000 0.463 415 K CB 0.748 33.239 32.500 -0.016 0.000 1.873 415 K HN -0.318 nan 8.250 nan 0.000 0.599 416 D N 1.056 121.378 120.400 -0.129 0.000 2.336 416 D HA 0.156 4.783 4.640 -0.022 0.000 0.248 416 D C -0.490 175.805 176.300 -0.009 0.000 1.326 416 D CA -0.378 53.534 54.000 -0.146 0.000 0.973 416 D CB 1.331 42.068 40.800 -0.105 0.000 1.255 416 D HN 0.536 nan 8.370 nan 0.000 0.558 417 N N 2.069 120.787 118.700 0.029 0.000 2.396 417 N HA -0.057 4.670 4.740 -0.022 0.000 0.180 417 N C 1.507 177.091 175.510 0.123 0.000 1.028 417 N CA 0.426 53.504 53.050 0.047 0.000 0.893 417 N CB 0.085 38.572 38.487 -0.000 0.000 0.967 417 N HN 0.353 nan 8.380 nan 0.000 0.440 418 F N 1.525 121.394 119.950 -0.134 0.000 2.063 418 F HA -0.270 4.235 4.527 -0.037 0.000 0.298 418 F C 2.115 177.879 175.800 -0.061 0.000 1.105 418 F CA 1.125 59.055 58.000 -0.116 0.000 1.215 418 F CB -0.103 38.929 39.000 0.053 0.000 0.972 418 F HN 0.083 nan 8.300 nan 0.000 0.483 419 D N 0.242 120.778 120.400 0.227 0.000 2.144 419 D HA -0.147 4.479 4.640 -0.022 0.000 0.199 419 D C 2.322 178.655 176.300 0.054 0.000 0.984 419 D CA 1.561 55.646 54.000 0.141 0.000 0.834 419 D CB -0.603 40.261 40.800 0.108 0.000 0.955 419 D HN 0.489 nan 8.370 nan 0.000 0.465 420 E N 1.104 121.322 120.200 0.029 0.000 2.085 420 E HA -0.206 4.130 4.350 -0.022 0.000 0.194 420 E C 2.227 178.802 176.600 -0.042 0.000 0.994 420 E CA 2.199 58.596 56.400 -0.006 0.000 0.801 420 E CB -1.154 28.539 29.700 -0.010 0.000 0.743 420 E HN 0.419 nan 8.360 nan 0.000 0.453 421 M N 0.920 120.466 119.600 -0.090 0.000 2.064 421 M HA 0.005 4.472 4.480 -0.022 0.000 0.260 421 M C 2.331 178.536 176.300 -0.157 0.000 1.073 421 M CA 2.783 57.984 55.300 -0.164 0.000 1.124 421 M CB -1.286 31.134 32.600 -0.300 0.000 1.326 421 M HN 0.557 nan 8.290 nan 0.000 0.410 422 D N 0.311 120.618 120.400 -0.156 0.000 2.177 422 D HA -0.254 4.373 4.640 -0.022 0.000 0.189 422 D C 2.133 178.409 176.300 -0.041 0.000 1.002 422 D CA 3.977 57.923 54.000 -0.089 0.000 0.845 422 D CB -0.321 40.530 40.800 0.086 0.000 0.960 422 D HN 0.654 nan 8.370 nan 0.000 0.447 423 T N -2.208 112.339 114.554 -0.011 0.000 2.653 423 T HA -0.243 4.094 4.350 -0.022 0.000 0.268 423 T C 2.210 176.891 174.700 -0.032 0.000 1.035 423 T CA 2.131 64.225 62.100 -0.010 0.000 1.154 423 T CB -0.963 67.905 68.868 -0.001 0.000 0.862 423 T HN 0.068 nan 8.240 nan 0.000 0.441 424 S N 1.676 117.346 115.700 -0.049 0.000 2.351 424 S HA -0.087 4.370 4.470 -0.022 0.000 0.220 424 S C 2.863 177.410 174.600 -0.088 0.000 1.035 424 S CA 1.971 60.135 58.200 -0.060 0.000 1.031 424 S CB -0.976 62.187 63.200 -0.062 0.000 0.928 424 S HN 0.870 nan 8.310 nan 0.000 0.433 425 R N 1.256 121.684 120.500 -0.120 0.000 2.139 425 R HA -0.126 4.201 4.340 -0.022 0.000 0.243 425 R C 1.944 178.181 176.300 -0.105 0.000 1.145 425 R CA 2.150 58.150 56.100 -0.166 0.000 0.976 425 R CB -1.496 28.698 30.300 -0.178 0.000 0.866 425 R HN 0.533 nan 8.270 nan 0.000 0.449 426 E N 0.412 120.578 120.200 -0.056 0.000 2.150 426 E HA -0.030 4.307 4.350 -0.022 0.000 0.193 426 E C 1.903 178.487 176.600 -0.025 0.000 0.985 426 E CA 1.172 57.560 56.400 -0.021 0.000 0.814 426 E CB -0.241 29.456 29.700 -0.005 0.000 0.752 426 E HN 0.665 nan 8.360 nan 0.000 0.466 427 I N -0.243 120.303 120.570 -0.041 0.000 2.179 427 I HA -0.278 3.878 4.170 -0.022 0.000 0.242 427 I C 2.063 178.151 176.117 -0.048 0.000 1.088 427 I CA 1.060 62.337 61.300 -0.039 0.000 1.357 427 I CB -0.267 37.708 38.000 -0.042 0.000 1.051 427 I HN 0.060 nan 8.210 nan 0.000 0.409 428 V N 0.459 120.320 119.914 -0.089 0.000 2.392 428 V HA -0.294 3.813 4.120 -0.022 0.000 0.249 428 V C 2.311 178.399 176.094 -0.010 0.000 1.059 428 V CA 1.728 63.955 62.300 -0.120 0.000 1.051 428 V CB -0.919 30.690 31.823 -0.356 0.000 0.658 428 V HN 0.517 nan 8.190 nan 0.000 0.455 429 Q N -0.735 119.083 119.800 0.030 0.000 2.245 429 Q HA -0.124 4.202 4.340 -0.022 0.000 0.201 429 Q C 2.363 178.381 176.000 0.030 0.000 0.955 429 Q CA 0.808 56.655 55.803 0.073 0.000 0.870 429 Q CB -0.162 28.621 28.738 0.075 0.000 0.945 429 Q HN 0.603 nan 8.270 nan 0.000 0.461 430 Q N 0.662 120.468 119.800 0.010 0.000 2.046 430 Q HA -0.070 4.257 4.340 -0.022 0.000 0.200 430 Q C 2.186 178.188 176.000 0.003 0.000 0.975 430 Q CA 1.025 56.831 55.803 0.005 0.000 0.836 430 Q CB -0.267 28.467 28.738 -0.006 0.000 0.896 430 Q HN 0.265 nan 8.270 nan 0.000 0.428 431 L N 0.307 121.526 121.223 -0.008 0.000 2.072 431 L HA -0.107 4.220 4.340 -0.022 0.000 0.205 431 L C 2.236 179.112 176.870 0.010 0.000 1.079 431 L CA 0.939 55.769 54.840 -0.017 0.000 0.752 431 L CB -0.585 41.457 42.059 -0.028 0.000 0.906 431 L HN 0.175 nan 8.230 nan 0.000 0.436 432 I N -0.321 120.266 120.570 0.028 0.000 2.208 432 I HA -0.311 3.845 4.170 -0.022 0.000 0.245 432 I C 2.119 178.274 176.117 0.063 0.000 1.097 432 I CA 1.543 62.870 61.300 0.044 0.000 1.363 432 I CB -0.978 37.039 38.000 0.027 0.000 1.051 432 I HN 0.366 nan 8.210 nan 0.000 0.413 433 D N 1.009 121.444 120.400 0.059 0.000 2.091 433 D HA -0.147 4.479 4.640 -0.022 0.000 0.199 433 D C 2.183 178.630 176.300 0.245 0.000 0.980 433 D CA 1.736 55.778 54.000 0.070 0.000 0.831 433 D CB -0.054 40.757 40.800 0.017 0.000 0.987 433 D HN 0.435 nan 8.370 nan 0.000 0.460 434 E N 0.310 120.584 120.200 0.122 0.000 2.333 434 E HA -0.255 4.081 4.350 -0.022 0.000 0.200 434 E C 2.096 178.697 176.600 0.002 0.000 1.010 434 E CA 1.715 58.148 56.400 0.055 0.000 0.841 434 E CB -2.016 27.666 29.700 -0.030 0.000 0.757 434 E HN 0.710 nan 8.360 nan 0.000 0.508 435 Y N 0.565 120.903 120.300 0.064 0.000 2.439 435 Y HA -0.017 4.519 4.550 -0.022 0.000 0.292 435 Y C 2.330 178.411 175.900 0.303 0.000 1.130 435 Y CA 1.654 59.792 58.100 0.063 0.000 1.254 435 Y CB -0.765 37.797 38.460 0.170 0.000 1.000 435 Y HN 0.851 nan 8.280 nan 0.000 0.554 436 H N -0.460 118.685 119.070 0.126 0.000 2.551 436 H HA 0.512 5.054 4.556 -0.022 0.000 0.266 436 H C 0.757 176.168 175.328 0.138 0.000 0.964 436 H CA 0.376 56.523 56.048 0.165 0.000 1.180 436 H CB -0.727 29.085 29.762 0.082 0.000 1.408 436 H HN 0.487 nan 8.280 nan 0.000 0.563 437 A N 1.100 123.750 122.820 -0.283 0.000 2.401 437 A HA 0.559 4.866 4.320 -0.022 0.000 0.259 437 A C 1.683 179.232 177.584 -0.058 0.000 1.103 437 A CA 0.229 52.086 52.037 -0.301 0.000 0.789 437 A CB 0.188 19.051 19.000 -0.228 0.000 1.035 437 A HN 0.525 nan 8.150 nan 0.000 0.491 438 A N 2.535 125.351 122.820 -0.007 0.000 1.978 438 A HA -0.081 4.226 4.320 -0.022 0.000 0.220 438 A C 2.126 179.755 177.584 0.074 0.000 1.170 438 A CA 2.492 54.594 52.037 0.108 0.000 0.636 438 A CB -1.214 17.824 19.000 0.063 0.000 0.810 438 A HN 0.864 nan 8.150 nan 0.000 0.448 439 T N -0.180 114.363 114.554 -0.019 0.000 2.597 439 T HA -0.013 4.324 4.350 -0.022 0.000 0.267 439 T C 1.609 176.252 174.700 -0.095 0.000 1.053 439 T CA 2.481 64.555 62.100 -0.044 0.000 1.165 439 T CB -1.248 67.580 68.868 -0.068 0.000 0.863 439 T HN 1.252 nan 8.240 nan 0.000 0.427 440 R N 0.000 120.366 120.500 -0.223 0.000 2.786 440 R HA 0.000 4.327 4.340 -0.022 0.000 0.208 440 R CA 0.000 55.820 56.100 -0.466 0.000 0.921 440 R CB 0.000 29.608 30.300 -1.154 0.000 0.687 440 R HN 0.000 nan 8.270 nan 0.000 0.535