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 3a13_1_D DATA FIRST_RESID 5 DATA SEQUENCE FDTIYDYYVD KGYEPSKKRD IIAVFRVTPA EGYTIEQAAG AVAAESSTGX DATA SEQUENCE WTTXXPWYEQ ERWADLSAKA YDFHDMGDGS WIVRIAYPFH AFEEANLPGL DATA SEQUENCE LASIAGNIFG MKRVKGLRLE DLYFPEKLIR EFDGPAFGIE GVRKMLEIKD DATA SEQUENCE RPIYGVVPKP KVGYSPEEFE KLAYDLLSNG ADYMXDDENL TSPWYNRFEE DATA SEQUENCE RAEIMAKIID KVENETGEKK TWFANITADL LEMEQRLEVL ADLGLKHAMV DATA SEQUENCE DVVITGWGAL RYIRDLAADY GLAIHGHRAM HAAFTRNPYH GISMFVLAKL DATA SEQUENCE YRLIGIDQLH VGTAGAGKLE GERDITIQNA RILRESHYKP DENDVFHLEQ DATA SEQUENCE KFYSIKAAFP TSSGGLHPGN IQPVIEALGT DIVLQLGGGT LGHPDGPAAG DATA SEQUENCE ARAVRQAIDA IMQGIPLDEY AKTHKELARA LEKWGHVTPV 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.548 175.800 -0.420 0.000 0.967 5 F CA 0.000 57.845 58.000 -0.258 0.000 1.383 5 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 6 D N 0.352 120.680 120.400 -0.121 0.000 2.149 6 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 6 D C 1.897 178.177 176.300 -0.033 0.000 1.001 6 D CA 2.997 56.995 54.000 -0.002 0.000 0.849 6 D CB -1.711 39.125 40.800 0.059 0.000 0.939 6 D HN 0.618 nan 8.370 nan 0.000 0.449 7 T N -0.292 114.229 114.554 -0.054 0.000 2.699 7 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 7 T C 2.188 176.885 174.700 -0.004 0.000 1.036 7 T CA 1.208 63.295 62.100 -0.022 0.000 1.147 7 T CB -0.358 68.486 68.868 -0.040 0.000 0.862 7 T HN 0.531 nan 8.240 nan 0.000 0.446 8 I N -0.155 120.351 120.570 -0.108 0.000 2.142 8 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 8 I C 2.176 178.432 176.117 0.231 0.000 1.078 8 I CA 1.536 62.831 61.300 -0.008 0.000 1.343 8 I CB -0.389 37.499 38.000 -0.188 0.000 1.046 8 I HN 0.275 nan 8.210 nan 0.000 0.405 9 Y N 0.685 121.138 120.300 0.255 0.000 2.242 9 Y HA -0.216 4.334 4.550 -0.000 0.000 0.291 9 Y C 2.360 178.368 175.900 0.181 0.000 1.137 9 Y CA 0.401 58.642 58.100 0.236 0.000 1.181 9 Y CB -1.276 37.269 38.460 0.143 0.000 0.989 9 Y HN 0.218 nan 8.280 nan 0.000 0.527 10 D N -0.739 119.809 120.400 0.247 0.000 2.133 10 D HA -0.258 4.382 4.640 -0.000 0.000 0.195 10 D C 2.038 178.415 176.300 0.128 0.000 0.997 10 D CA 1.625 55.714 54.000 0.149 0.000 0.840 10 D CB -0.732 40.128 40.800 0.101 0.000 0.947 10 D HN 0.438 nan 8.370 nan 0.000 0.452 11 Y N 0.161 120.471 120.300 0.018 0.000 2.181 11 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 11 Y C 1.757 177.537 175.900 -0.200 0.000 1.146 11 Y CA 1.467 59.496 58.100 -0.119 0.000 1.164 11 Y CB -0.465 37.870 38.460 -0.209 0.000 0.982 11 Y HN -0.029 nan 8.280 nan 0.000 0.515 12 Y N -0.770 119.541 120.300 0.018 0.000 2.546 12 Y HA 0.176 4.726 4.550 -0.000 0.000 0.287 12 Y C 0.226 176.085 175.900 -0.067 0.000 1.158 12 Y CA -0.032 58.011 58.100 -0.095 0.000 1.307 12 Y CB 0.067 38.575 38.460 0.081 0.000 1.036 12 Y HN -0.214 nan 8.280 nan 0.000 0.532 13 V N 1.072 121.053 119.914 0.112 0.000 2.398 13 V HA 0.280 4.400 4.120 -0.000 0.000 0.286 13 V C -0.789 175.339 176.094 0.058 0.000 1.026 13 V CA -0.682 61.701 62.300 0.138 0.000 0.868 13 V CB 1.641 33.559 31.823 0.158 0.000 0.982 13 V HN 0.003 nan 8.190 nan 0.000 0.443 14 D N 3.792 124.258 120.400 0.110 0.000 2.328 14 D HA 0.253 4.893 4.640 -0.000 0.000 0.243 14 D C 0.709 177.137 176.300 0.213 0.000 1.324 14 D CA -0.458 53.600 54.000 0.096 0.000 0.966 14 D CB 1.223 42.031 40.800 0.014 0.000 1.324 14 D HN 0.469 nan 8.370 nan 0.000 0.549 15 K N 0.846 121.351 120.400 0.175 0.000 2.504 15 K HA 0.086 4.406 4.320 -0.000 0.000 0.195 15 K C 1.561 178.279 176.600 0.197 0.000 1.036 15 K CA 0.492 56.911 56.287 0.220 0.000 0.984 15 K CB 0.549 33.116 32.500 0.112 0.000 0.788 15 K HN 0.299 nan 8.250 nan 0.000 0.488 16 G N 0.570 109.463 108.800 0.155 0.000 2.985 16 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.209 16 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.209 16 G C -0.064 174.915 174.900 0.131 0.000 1.165 16 G CA -0.258 44.913 45.100 0.119 0.000 0.776 16 G HN 0.209 nan 8.290 nan 0.000 0.541 17 Y N 1.590 121.926 120.300 0.058 0.000 2.402 17 Y HA 0.438 4.988 4.550 -0.000 0.000 0.333 17 Y C -0.091 175.761 175.900 -0.080 0.000 1.076 17 Y CA -1.316 56.774 58.100 -0.018 0.000 1.299 17 Y CB 1.005 39.440 38.460 -0.042 0.000 1.197 17 Y HN 0.080 nan 8.280 nan 0.000 0.517 18 E N 8.909 128.603 120.200 -0.843 0.000 2.129 18 E HA 0.418 4.768 4.350 -0.000 0.000 0.268 18 E C -2.860 173.106 176.600 -1.057 0.000 0.900 18 E CA -2.849 53.130 56.400 -0.702 0.000 0.755 18 E CB 0.837 30.326 29.700 -0.351 0.000 1.117 18 E HN 0.359 nan 8.360 nan 0.000 0.410 19 P HA 0.041 nan 4.420 nan 0.000 0.271 19 P C -0.556 176.577 177.300 -0.278 0.000 1.218 19 P CA -0.344 62.428 63.100 -0.547 0.000 0.780 19 P CB 1.206 32.638 31.700 -0.447 0.000 0.901 20 S N 1.963 117.612 115.700 -0.086 0.000 2.474 20 S HA 0.090 4.560 4.470 -0.000 0.000 0.276 20 S C 1.219 175.861 174.600 0.070 0.000 1.227 20 S CA -0.525 57.676 58.200 0.002 0.000 1.050 20 S CB -0.106 63.144 63.200 0.083 0.000 0.939 20 S HN 0.250 nan 8.310 nan 0.000 0.490 21 K N 3.237 123.664 120.400 0.044 0.000 2.209 21 K HA -0.042 4.277 4.320 -0.000 0.000 0.204 21 K C 1.244 177.996 176.600 0.252 0.000 1.048 21 K CA 0.946 57.297 56.287 0.106 0.000 0.940 21 K CB 0.012 32.554 32.500 0.071 0.000 0.729 21 K HN 0.504 nan 8.250 nan 0.000 0.451 22 K N 0.165 120.675 120.400 0.183 0.000 2.356 22 K HA 0.059 4.379 4.320 -0.000 0.000 0.195 22 K C 1.587 178.313 176.600 0.210 0.000 1.037 22 K CA 0.594 56.981 56.287 0.165 0.000 1.014 22 K CB 0.425 32.989 32.500 0.106 0.000 0.815 22 K HN 0.143 nan 8.250 nan 0.000 0.507 23 R N 0.039 120.710 120.500 0.285 0.000 2.394 23 R HA 0.151 4.491 4.340 -0.000 0.000 0.220 23 R C -0.401 176.182 176.300 0.472 0.000 0.887 23 R CA -0.087 56.282 56.100 0.448 0.000 1.034 23 R CB 0.841 31.335 30.300 0.323 0.000 1.179 23 R HN -0.027 nan 8.270 nan 0.000 0.561 24 D N 0.962 121.593 120.400 0.385 0.000 2.217 24 D HA 0.310 4.950 4.640 -0.000 0.000 0.243 24 D C -0.337 176.256 176.300 0.489 0.000 1.054 24 D CA -0.394 53.840 54.000 0.389 0.000 0.838 24 D CB 1.918 42.896 40.800 0.296 0.000 1.162 24 D HN -0.070 nan 8.370 nan 0.000 0.472 25 I N 2.350 123.219 120.570 0.498 0.000 2.474 25 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 25 I C 0.233 176.692 176.117 0.569 0.000 1.048 25 I CA -0.254 61.358 61.300 0.521 0.000 1.383 25 I CB 0.771 39.023 38.000 0.419 0.000 1.412 25 I HN 0.115 nan 8.210 nan 0.000 0.531 26 I N 5.897 126.795 120.570 0.545 0.000 2.418 26 I HA 0.475 4.645 4.170 -0.000 0.000 0.287 26 I C -0.018 176.280 176.117 0.301 0.000 1.008 26 I CA -0.491 61.085 61.300 0.460 0.000 1.104 26 I CB 1.725 39.952 38.000 0.379 0.000 1.264 26 I HN 0.567 nan 8.210 nan 0.000 0.438 27 A N 6.584 129.583 122.820 0.298 0.000 2.274 27 A HA 0.723 5.043 4.320 -0.000 0.000 0.309 27 A C -0.475 177.016 177.584 -0.155 0.000 1.226 27 A CA -0.462 51.554 52.037 -0.035 0.000 0.853 27 A CB 0.856 19.813 19.000 -0.071 0.000 1.146 27 A HN 0.469 nan 8.150 nan 0.000 0.518 28 V N 3.291 123.019 119.914 -0.310 0.000 2.370 28 V HA 0.459 4.579 4.120 -0.000 0.000 0.283 28 V C -0.923 174.957 176.094 -0.358 0.000 1.023 28 V CA -0.074 62.095 62.300 -0.219 0.000 0.857 28 V CB 0.324 32.084 31.823 -0.106 0.000 0.985 28 V HN 0.693 nan 8.190 nan 0.000 0.443 29 F N 3.242 123.200 119.950 0.013 0.000 2.495 29 F HA 0.583 5.110 4.527 -0.000 0.000 0.327 29 F C 0.423 176.265 175.800 0.071 0.000 1.103 29 F CA -0.804 57.221 58.000 0.040 0.000 0.949 29 F CB 1.781 40.784 39.000 0.004 0.000 1.142 29 F HN 0.322 nan 8.300 nan 0.000 0.457 30 R N 2.896 123.589 120.500 0.321 0.000 2.210 30 R HA 0.584 4.924 4.340 -0.000 0.000 0.338 30 R C -1.684 174.807 176.300 0.319 0.000 1.062 30 R CA -0.238 56.043 56.100 0.302 0.000 0.902 30 R CB 0.413 30.893 30.300 0.299 0.000 1.050 30 R HN 0.548 nan 8.270 nan 0.000 0.461 31 V N 4.213 124.299 119.914 0.287 0.000 2.398 31 V HA 0.286 4.406 4.120 -0.000 0.000 0.286 31 V C -0.059 176.198 176.094 0.271 0.000 1.026 31 V CA -0.580 61.855 62.300 0.224 0.000 0.868 31 V CB 1.831 33.723 31.823 0.115 0.000 0.982 31 V HN 0.754 nan 8.190 nan 0.000 0.443 32 T N 7.490 122.185 114.554 0.234 0.000 2.874 32 T HA 0.377 4.727 4.350 -0.000 0.000 0.321 32 T C -2.646 172.140 174.700 0.142 0.000 1.075 32 T CA -1.231 60.995 62.100 0.210 0.000 0.966 32 T CB 1.349 70.321 68.868 0.173 0.000 1.001 32 T HN 0.415 nan 8.240 nan 0.000 0.476 33 P HA 0.328 nan 4.420 nan 0.000 0.271 33 P C -0.357 177.016 177.300 0.121 0.000 1.216 33 P CA -0.417 62.742 63.100 0.098 0.000 0.776 33 P CB 0.448 32.208 31.700 0.099 0.000 0.881 34 A N 2.314 125.213 122.820 0.131 0.000 2.386 34 A HA 0.091 4.410 4.320 -0.000 0.000 0.246 34 A C 0.437 178.151 177.584 0.216 0.000 1.089 34 A CA -0.395 51.740 52.037 0.164 0.000 0.790 34 A CB -0.355 18.744 19.000 0.165 0.000 1.042 34 A HN 0.615 nan 8.150 nan 0.000 0.497 35 E N -0.184 120.094 120.200 0.131 0.000 2.558 35 E HA 0.273 4.623 4.350 -0.000 0.000 0.255 35 E C 1.191 177.782 176.600 -0.015 0.000 0.968 35 E CA 1.138 57.575 56.400 0.061 0.000 0.939 35 E CB -0.105 29.614 29.700 0.032 0.000 0.921 35 E HN 1.450 nan 8.360 nan 0.000 0.477 36 G N 3.359 112.100 108.800 -0.098 0.000 2.194 36 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.236 36 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.236 36 G C -0.636 173.981 174.900 -0.471 0.000 0.987 36 G CA 0.243 45.158 45.100 -0.308 0.000 0.635 36 G HN 0.516 nan 8.290 nan 0.000 0.520 37 Y N 1.289 121.592 120.300 0.005 0.000 2.429 37 Y HA 0.622 5.172 4.550 -0.000 0.000 0.342 37 Y C 0.987 176.870 175.900 -0.029 0.000 1.004 37 Y CA -0.217 57.876 58.100 -0.012 0.000 1.075 37 Y CB 1.751 40.195 38.460 -0.028 0.000 1.214 37 Y HN 0.286 nan 8.280 nan 0.000 0.455 38 T N -0.866 113.748 114.554 0.100 0.000 2.882 38 T HA 0.155 4.505 4.350 -0.000 0.000 0.287 38 T C 1.076 175.724 174.700 -0.087 0.000 1.014 38 T CA -0.535 61.555 62.100 -0.016 0.000 1.049 38 T CB 0.883 69.717 68.868 -0.057 0.000 1.001 38 T HN 0.622 nan 8.240 nan 0.000 0.525 39 I N 1.160 121.576 120.570 -0.256 0.000 2.248 39 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 39 I C 2.117 178.142 176.117 -0.153 0.000 1.107 39 I CA 1.609 62.700 61.300 -0.348 0.000 1.373 39 I CB -0.848 36.544 38.000 -1.013 0.000 1.055 39 I HN 0.830 nan 8.210 nan 0.000 0.418 40 E N 0.095 120.176 120.200 -0.197 0.000 2.077 40 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 40 E C 2.237 178.794 176.600 -0.071 0.000 0.989 40 E CA 1.556 57.892 56.400 -0.106 0.000 0.800 40 E CB -0.311 29.277 29.700 -0.186 0.000 0.746 40 E HN 0.621 nan 8.360 nan 0.000 0.452 41 Q N -0.178 119.561 119.800 -0.101 0.000 2.079 41 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 41 Q C 2.224 177.918 176.000 -0.510 0.000 0.974 41 Q CA 1.314 56.961 55.803 -0.260 0.000 0.840 41 Q CB -0.179 28.560 28.738 0.002 0.000 0.898 41 Q HN 0.310 nan 8.270 nan 0.000 0.430 42 A N 1.169 123.822 122.820 -0.278 0.000 1.855 42 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 42 A C 2.320 179.747 177.584 -0.263 0.000 1.191 42 A CA 1.604 53.475 52.037 -0.277 0.000 0.613 42 A CB -0.932 17.981 19.000 -0.145 0.000 0.829 42 A HN 0.394 nan 8.150 nan 0.000 0.442 43 A N -0.485 122.246 122.820 -0.149 0.000 1.908 43 A HA 0.077 4.397 4.320 -0.000 0.000 0.218 43 A C 2.419 179.934 177.584 -0.114 0.000 1.181 43 A CA 2.065 54.039 52.037 -0.105 0.000 0.627 43 A CB -1.439 17.597 19.000 0.060 0.000 0.818 43 A HN 0.770 nan 8.150 nan 0.000 0.445 44 G N -0.624 108.113 108.800 -0.106 0.000 2.418 44 G HA2 0.004 3.964 3.960 -0.000 0.000 0.217 44 G HA3 0.004 3.964 3.960 -0.000 0.000 0.217 44 G C 1.732 176.563 174.900 -0.115 0.000 1.158 44 G CA 1.438 46.541 45.100 0.005 0.000 0.771 44 G HN 0.817 nan 8.290 nan 0.000 0.545 45 A N 0.006 122.579 122.820 -0.411 0.000 1.930 45 A HA 0.122 4.442 4.320 -0.000 0.000 0.217 45 A C 2.584 180.033 177.584 -0.226 0.000 1.175 45 A CA 1.692 53.568 52.037 -0.269 0.000 0.627 45 A CB -0.535 18.235 19.000 -0.384 0.000 0.815 45 A HN 0.245 nan 8.150 nan 0.000 0.443 46 V N -0.285 119.464 119.914 -0.275 0.000 2.358 46 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 46 V C 3.030 178.976 176.094 -0.247 0.000 1.047 46 V CA 1.875 63.986 62.300 -0.315 0.000 1.035 46 V CB -1.012 30.533 31.823 -0.463 0.000 0.658 46 V HN 0.611 nan 8.190 nan 0.000 0.452 47 A N -0.171 122.512 122.820 -0.228 0.000 1.898 47 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 47 A C 2.420 179.741 177.584 -0.438 0.000 1.181 47 A CA 1.898 53.801 52.037 -0.223 0.000 0.620 47 A CB -0.742 18.176 19.000 -0.136 0.000 0.819 47 A HN 0.542 nan 8.150 nan 0.000 0.442 48 A N -0.152 122.229 122.820 -0.733 0.000 1.858 48 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 48 A C 1.997 179.392 177.584 -0.315 0.000 1.190 48 A CA 2.189 53.665 52.037 -0.934 0.000 0.617 48 A CB -0.540 18.094 19.000 -0.611 0.000 0.827 48 A HN 0.521 nan 8.150 nan 0.000 0.443 49 E N 0.616 120.708 120.200 -0.179 0.000 2.204 49 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 49 E C 1.896 178.479 176.600 -0.027 0.000 0.989 49 E CA 1.478 57.838 56.400 -0.068 0.000 0.824 49 E CB -0.256 29.404 29.700 -0.066 0.000 0.756 49 E HN 0.645 nan 8.360 nan 0.000 0.477 50 S N -1.686 114.009 115.700 -0.009 0.000 2.631 50 S HA 0.218 4.688 4.470 -0.000 0.000 0.217 50 S C 1.089 175.822 174.600 0.222 0.000 0.958 50 S CA 0.134 58.404 58.200 0.118 0.000 0.920 50 S CB 0.328 63.654 63.200 0.211 0.000 0.776 50 S HN 0.111 nan 8.310 nan 0.000 0.517 51 S N 1.189 116.943 115.700 0.090 0.000 4.341 51 S HA 0.356 4.826 4.470 -0.000 0.000 0.220 51 S C 0.960 175.556 174.600 -0.007 0.000 1.133 51 S CA 0.384 58.622 58.200 0.063 0.000 1.679 51 S CB 0.279 63.486 63.200 0.011 0.000 1.237 51 S HN 0.483 nan 8.310 nan 0.000 0.744 52 T N 0.398 114.942 114.554 -0.016 0.000 3.144 52 T HA 0.521 4.871 4.350 -0.000 0.000 0.249 52 T C 1.152 176.018 174.700 0.276 0.000 1.089 52 T CA 0.629 62.720 62.100 -0.015 0.000 0.989 52 T CB -0.766 67.777 68.868 -0.542 0.000 0.992 52 T HN 1.448 nan 8.240 nan 0.000 0.540 56 T N 1.071 115.303 114.554 -0.537 0.000 2.804 56 T HA 0.591 4.941 4.350 -0.000 0.000 0.290 56 T C 0.768 175.273 174.700 -0.326 0.000 1.099 56 T CA 0.876 62.637 62.100 -0.566 0.000 1.011 56 T CB 1.095 69.294 68.868 -1.115 0.000 1.291 56 T HN 0.315 nan 8.240 nan 0.000 0.523 61 W N 1.396 122.473 121.300 -0.371 0.000 3.132 61 W HA 0.359 5.019 4.660 -0.000 0.000 0.364 61 W C -0.668 175.810 176.519 -0.069 0.000 1.129 61 W CA -0.291 56.968 57.345 -0.144 0.000 1.815 61 W CB -0.702 28.759 29.460 0.001 0.000 1.099 61 W HN 0.020 nan 8.180 nan 0.000 0.605 62 Y N -1.108 118.856 120.300 -0.560 0.000 2.638 62 Y HA 0.586 5.136 4.550 -0.000 0.000 0.339 62 Y C -0.212 175.504 175.900 -0.307 0.000 1.084 62 Y CA -2.353 55.425 58.100 -0.537 0.000 1.068 62 Y CB 0.335 38.241 38.460 -0.924 0.000 1.294 62 Y HN -0.085 nan 8.280 nan 0.000 0.480 63 E N 1.948 122.125 120.200 -0.038 0.000 2.159 63 E HA -0.024 4.326 4.350 -0.000 0.000 0.272 63 E C 0.543 177.190 176.600 0.079 0.000 1.138 63 E CA -0.093 56.289 56.400 -0.030 0.000 0.915 63 E CB 0.699 30.406 29.700 0.012 0.000 1.028 63 E HN 0.724 nan 8.360 nan 0.000 0.423 64 Q N 3.271 123.036 119.800 -0.057 0.000 2.096 64 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 64 Q C 1.544 177.651 176.000 0.179 0.000 0.982 64 Q CA 1.596 57.429 55.803 0.050 0.000 0.850 64 Q CB 0.126 28.797 28.738 -0.113 0.000 0.901 64 Q HN 0.695 nan 8.270 nan 0.000 0.422 65 E N 0.217 120.469 120.200 0.087 0.000 2.110 65 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 65 E C 1.930 178.588 176.600 0.097 0.000 0.988 65 E CA 0.879 57.329 56.400 0.084 0.000 0.804 65 E CB -0.494 29.228 29.700 0.036 0.000 0.745 65 E HN 0.281 nan 8.360 nan 0.000 0.458 66 R N 0.079 120.641 120.500 0.103 0.000 2.062 66 R HA -0.127 4.213 4.340 -0.000 0.000 0.229 66 R C 2.144 178.495 176.300 0.085 0.000 1.128 66 R CA 1.367 57.513 56.100 0.076 0.000 0.960 66 R CB -0.471 29.866 30.300 0.062 0.000 0.855 66 R HN 0.280 nan 8.270 nan 0.000 0.432 67 W N 1.214 122.496 121.300 -0.030 0.000 2.315 67 W HA -0.256 4.404 4.660 -0.000 0.000 0.323 67 W C 2.090 178.585 176.519 -0.041 0.000 1.233 67 W CA 2.720 60.022 57.345 -0.072 0.000 1.267 67 W CB -0.508 28.925 29.460 -0.045 0.000 1.160 67 W HN 0.218 nan 8.180 nan 0.000 0.474 68 A N -0.351 122.584 122.820 0.193 0.000 1.972 68 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 68 A C 1.636 179.146 177.584 -0.123 0.000 1.169 68 A CA 2.230 54.268 52.037 0.001 0.000 0.635 68 A CB -1.246 17.893 19.000 0.233 0.000 0.810 68 A HN 0.475 nan 8.150 nan 0.000 0.446 69 D N -0.486 119.870 120.400 -0.074 0.000 2.264 69 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 69 D C 1.435 177.625 176.300 -0.183 0.000 0.966 69 D CA 0.869 54.825 54.000 -0.075 0.000 0.864 69 D CB -0.131 40.675 40.800 0.010 0.000 0.933 69 D HN 0.445 nan 8.370 nan 0.000 0.499 70 L N -0.223 120.818 121.223 -0.303 0.000 2.607 70 L HA 0.240 4.580 4.340 -0.000 0.000 0.228 70 L C 0.551 177.175 176.870 -0.410 0.000 1.123 70 L CA -0.260 54.324 54.840 -0.428 0.000 0.890 70 L CB 0.253 42.050 42.059 -0.436 0.000 1.103 70 L HN -0.150 nan 8.230 nan 0.000 0.468 71 S N 0.983 116.437 115.700 -0.410 0.000 2.564 71 S HA 0.479 4.949 4.470 -0.000 0.000 0.278 71 S C 0.532 174.960 174.600 -0.286 0.000 1.333 71 S CA -0.595 57.400 58.200 -0.342 0.000 1.048 71 S CB 1.336 64.302 63.200 -0.390 0.000 0.900 71 S HN 0.285 nan 8.310 nan 0.000 0.505 72 A N 3.376 126.075 122.820 -0.201 0.000 2.313 72 A HA 0.596 4.916 4.320 -0.000 0.000 0.261 72 A C -0.163 177.248 177.584 -0.289 0.000 1.090 72 A CA -0.408 51.398 52.037 -0.385 0.000 0.807 72 A CB 0.332 18.893 19.000 -0.731 0.000 1.055 72 A HN 0.588 nan 8.150 nan 0.000 0.492 73 K N 0.590 120.786 120.400 -0.339 0.000 2.507 73 K HA 0.540 4.860 4.320 -0.000 0.000 0.252 73 K C -0.720 175.876 176.600 -0.006 0.000 0.943 73 K CA -0.315 55.846 56.287 -0.210 0.000 0.808 73 K CB 1.708 33.974 32.500 -0.389 0.000 1.142 73 K HN 0.786 nan 8.250 nan 0.000 0.426 74 A N 3.210 126.061 122.820 0.053 0.000 2.444 74 A HA 0.298 4.618 4.320 -0.000 0.000 0.273 74 A C 0.167 177.896 177.584 0.242 0.000 1.136 74 A CA 0.054 52.132 52.037 0.067 0.000 0.799 74 A CB -0.432 18.595 19.000 0.043 0.000 1.081 74 A HN 0.834 nan 8.150 nan 0.000 0.509 75 Y N 0.151 120.510 120.300 0.098 0.000 2.448 75 Y HA 0.504 5.054 4.550 -0.000 0.000 0.257 75 Y C -0.137 175.902 175.900 0.231 0.000 1.089 75 Y CA -0.313 57.918 58.100 0.219 0.000 1.245 75 Y CB 0.308 38.919 38.460 0.252 0.000 1.282 75 Y HN 0.480 nan 8.280 nan 0.000 0.529 76 D N 0.596 120.689 120.400 -0.511 0.000 2.787 76 D HA 0.460 5.100 4.640 -0.000 0.000 0.246 76 D C -1.860 174.310 176.300 -0.216 0.000 1.150 76 D CA -0.309 53.549 54.000 -0.237 0.000 0.864 76 D CB 1.318 41.857 40.800 -0.436 0.000 1.481 76 D HN 0.074 nan 8.370 nan 0.000 0.509 77 F N 2.209 122.178 119.950 0.032 0.000 2.507 77 F HA 0.354 4.881 4.527 -0.000 0.000 0.328 77 F C -0.488 175.502 175.800 0.317 0.000 1.136 77 F CA -0.983 57.119 58.000 0.170 0.000 0.930 77 F CB 1.891 40.955 39.000 0.107 0.000 1.166 77 F HN 0.376 nan 8.300 nan 0.000 0.436 78 H N 1.941 121.236 119.070 0.375 0.000 2.658 78 H HA 0.261 4.817 4.556 -0.000 0.000 0.337 78 H C -1.236 174.106 175.328 0.025 0.000 1.009 78 H CA -0.806 55.348 56.048 0.178 0.000 1.231 78 H CB 1.192 30.948 29.762 -0.009 0.000 1.508 78 H HN 0.497 nan 8.280 nan 0.000 0.517 79 D N 4.744 124.628 120.400 -0.861 0.000 2.348 79 D HA -0.001 4.639 4.640 -0.000 0.000 0.253 79 D C 0.744 176.524 176.300 -0.867 0.000 1.161 79 D CA -0.188 52.947 54.000 -1.440 0.000 0.876 79 D CB 0.966 40.797 40.800 -1.615 0.000 1.160 79 D HN 0.594 nan 8.370 nan 0.000 0.459 80 M N 2.189 121.456 119.600 -0.556 0.000 2.514 80 M HA 0.132 4.612 4.480 -0.000 0.000 0.258 80 M C 1.557 177.745 176.300 -0.188 0.000 1.119 80 M CA 0.710 55.890 55.300 -0.200 0.000 1.111 80 M CB -0.641 31.950 32.600 -0.015 0.000 1.390 80 M HN 0.744 nan 8.290 nan 0.000 0.475 81 G N 1.458 110.079 108.800 -0.298 0.000 2.175 81 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 81 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 81 G C 0.150 174.997 174.900 -0.088 0.000 0.982 81 G CA 0.632 45.620 45.100 -0.187 0.000 0.641 81 G HN 0.553 nan 8.290 nan 0.000 0.527 82 D N -0.886 119.485 120.400 -0.049 0.000 2.479 82 D HA 0.447 5.087 4.640 -0.000 0.000 0.218 82 D C 1.620 177.925 176.300 0.008 0.000 1.177 82 D CA 0.496 54.504 54.000 0.013 0.000 0.830 82 D CB -0.247 40.614 40.800 0.101 0.000 1.014 82 D HN 1.525 nan 8.370 nan 0.000 0.503 83 G N 0.174 108.980 108.800 0.010 0.000 2.176 83 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.232 83 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.232 83 G C 0.283 175.295 174.900 0.186 0.000 0.986 83 G CA 0.236 45.389 45.100 0.088 0.000 0.643 83 G HN 0.916 nan 8.290 nan 0.000 0.522 84 S N -1.010 114.783 115.700 0.155 0.000 2.607 84 S HA 0.852 5.322 4.470 -0.000 0.000 0.303 84 S C -0.910 173.805 174.600 0.192 0.000 1.086 84 S CA -0.660 57.715 58.200 0.293 0.000 0.995 84 S CB 2.123 65.547 63.200 0.374 0.000 1.084 84 S HN 0.658 nan 8.310 nan 0.000 0.507 85 W N 0.631 122.017 121.300 0.142 0.000 2.936 85 W HA 0.559 5.219 4.660 -0.000 0.000 0.338 85 W C -0.957 175.621 176.519 0.099 0.000 1.121 85 W CA -0.998 56.417 57.345 0.116 0.000 1.209 85 W CB 1.271 30.806 29.460 0.126 0.000 1.420 85 W HN 0.460 nan 8.180 nan 0.000 0.516 86 I N 3.760 124.499 120.570 0.282 0.000 2.337 86 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 86 I C -0.178 175.974 176.117 0.058 0.000 1.046 86 I CA -0.940 60.437 61.300 0.127 0.000 1.324 86 I CB 0.032 38.007 38.000 -0.043 0.000 1.409 86 I HN 0.048 nan 8.210 nan 0.000 0.494 87 V N 7.998 127.896 119.914 -0.027 0.000 2.448 87 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 87 V C 0.310 176.276 176.094 -0.214 0.000 1.025 87 V CA -0.889 61.234 62.300 -0.296 0.000 0.859 87 V CB 1.850 33.456 31.823 -0.362 0.000 0.988 87 V HN 0.612 nan 8.190 nan 0.000 0.431 88 R N 5.094 125.349 120.500 -0.409 0.000 2.294 88 R HA 0.705 5.045 4.340 -0.000 0.000 0.319 88 R C -1.021 175.112 176.300 -0.278 0.000 0.984 88 R CA -0.427 55.465 56.100 -0.347 0.000 0.861 88 R CB 1.605 31.558 30.300 -0.578 0.000 1.104 88 R HN 0.599 nan 8.270 nan 0.000 0.451 89 I N 1.941 122.578 120.570 0.111 0.000 2.433 89 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 89 I C -0.143 176.164 176.117 0.315 0.000 1.001 89 I CA -0.925 60.487 61.300 0.186 0.000 1.119 89 I CB 2.075 40.171 38.000 0.159 0.000 1.289 89 I HN 0.609 nan 8.210 nan 0.000 0.438 90 A N 6.432 129.378 122.820 0.210 0.000 2.324 90 A HA 0.805 5.125 4.320 -0.000 0.000 0.330 90 A C -1.467 176.060 177.584 -0.095 0.000 1.165 90 A CA -0.290 51.869 52.037 0.202 0.000 0.813 90 A CB 0.599 19.696 19.000 0.161 0.000 1.197 90 A HN 0.651 nan 8.150 nan 0.000 0.484 91 Y N 2.054 122.466 120.300 0.188 0.000 2.406 91 Y HA 0.455 5.005 4.550 -0.000 0.000 0.340 91 Y C -2.298 173.679 175.900 0.129 0.000 0.975 91 Y CA -2.422 55.760 58.100 0.136 0.000 1.056 91 Y CB 2.375 41.031 38.460 0.326 0.000 1.210 91 Y HN 0.504 nan 8.280 nan 0.000 0.448 92 P HA -0.008 nan 4.420 nan 0.000 0.271 92 P C 0.512 177.829 177.300 0.029 0.000 1.216 92 P CA -0.187 62.930 63.100 0.028 0.000 0.771 92 P CB 0.615 32.223 31.700 -0.154 0.000 0.864 93 F N 3.318 123.399 119.950 0.218 0.000 2.202 93 F HA -0.204 4.323 4.527 -0.000 0.000 0.301 93 F C 1.929 177.822 175.800 0.155 0.000 1.082 93 F CA 1.396 59.530 58.000 0.224 0.000 1.313 93 F CB -1.868 37.224 39.000 0.153 0.000 1.024 93 F HN 0.431 nan 8.300 nan 0.000 0.495 94 H N 0.011 118.670 119.070 -0.685 0.000 2.553 94 H HA 0.408 4.964 4.556 -0.000 0.000 0.269 94 H C 1.661 176.821 175.328 -0.280 0.000 1.011 94 H CA 0.595 56.400 56.048 -0.404 0.000 1.150 94 H CB -0.784 28.639 29.762 -0.566 0.000 1.339 94 H HN 0.445 nan 8.280 nan 0.000 0.604 95 A N 0.630 123.040 122.820 -0.683 0.000 2.067 95 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 95 A C 0.220 177.385 177.584 -0.699 0.000 1.156 95 A CA 0.086 51.640 52.037 -0.804 0.000 0.683 95 A CB -0.247 18.143 19.000 -1.016 0.000 0.808 95 A HN 0.197 nan 8.150 nan 0.000 0.455 96 F N -0.161 119.748 119.950 -0.069 0.000 2.458 96 F HA 0.426 4.953 4.527 -0.000 0.000 0.330 96 F C 0.494 176.282 175.800 -0.019 0.000 1.082 96 F CA -1.445 56.528 58.000 -0.045 0.000 0.995 96 F CB 0.820 39.786 39.000 -0.057 0.000 1.170 96 F HN 0.149 nan 8.300 nan 0.000 0.478 97 E N 1.805 122.100 120.200 0.159 0.000 2.452 97 E HA -0.023 4.327 4.350 -0.000 0.000 0.261 97 E C -0.600 176.041 176.600 0.068 0.000 0.987 97 E CA -0.243 56.208 56.400 0.085 0.000 0.926 97 E CB 0.471 30.202 29.700 0.052 0.000 0.934 97 E HN 0.607 nan 8.360 nan 0.000 0.452 98 E N 2.554 122.778 120.200 0.039 0.000 2.384 98 E HA 0.186 4.536 4.350 -0.000 0.000 0.266 98 E C 0.161 176.709 176.600 -0.085 0.000 1.012 98 E CA 0.491 56.882 56.400 -0.015 0.000 0.901 98 E CB 0.673 30.365 29.700 -0.013 0.000 0.967 98 E HN 0.703 nan 8.360 nan 0.000 0.435 99 A N 3.843 126.558 122.820 -0.176 0.000 2.791 99 A HA -0.212 4.108 4.320 -0.000 0.000 0.292 99 A C 0.013 177.489 177.584 -0.179 0.000 1.487 99 A CA 0.796 52.676 52.037 -0.262 0.000 0.760 99 A CB -1.735 17.128 19.000 -0.230 0.000 1.031 99 A HN 0.524 nan 8.150 nan 0.000 0.503 100 N N -0.316 118.302 118.700 -0.136 0.000 2.762 100 N HA 0.378 5.118 4.740 -0.000 0.000 0.252 100 N C 0.443 175.906 175.510 -0.080 0.000 1.269 100 N CA -0.181 52.825 53.050 -0.074 0.000 0.799 100 N CB 0.567 39.036 38.487 -0.030 0.000 1.173 100 N HN 0.428 nan 8.380 nan 0.000 0.516 101 L N 4.266 125.459 121.223 -0.050 0.000 2.046 101 L HA 0.205 4.545 4.340 -0.000 0.000 0.208 101 L C -1.023 175.775 176.870 -0.121 0.000 1.077 101 L CA 1.993 56.809 54.840 -0.040 0.000 0.747 101 L CB -0.865 41.268 42.059 0.123 0.000 0.896 101 L HN 0.316 nan 8.230 nan 0.000 0.432 102 P HA -0.093 nan 4.420 nan 0.000 0.216 102 P C 1.589 178.853 177.300 -0.059 0.000 1.150 102 P CA 1.769 64.847 63.100 -0.036 0.000 0.837 102 P CB -0.340 31.400 31.700 0.068 0.000 0.786 103 G N -0.305 108.470 108.800 -0.042 0.000 2.403 103 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 103 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 103 G C 1.420 176.283 174.900 -0.062 0.000 1.154 103 G CA 0.326 45.415 45.100 -0.019 0.000 0.784 103 G HN 0.217 nan 8.290 nan 0.000 0.538 104 L N 0.170 121.287 121.223 -0.175 0.000 2.056 104 L HA 0.110 4.450 4.340 -0.000 0.000 0.207 104 L C 2.423 179.108 176.870 -0.308 0.000 1.078 104 L CA 1.232 55.838 54.840 -0.390 0.000 0.749 104 L CB -0.463 41.280 42.059 -0.528 0.000 0.901 104 L HN 0.067 nan 8.230 nan 0.000 0.433 105 L N -0.004 121.059 121.223 -0.267 0.000 2.131 105 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 105 L C 2.676 179.466 176.870 -0.133 0.000 1.092 105 L CA 1.822 56.504 54.840 -0.263 0.000 0.759 105 L CB -1.805 40.000 42.059 -0.424 0.000 0.903 105 L HN 0.405 nan 8.230 nan 0.000 0.435 106 A N -1.731 121.040 122.820 -0.082 0.000 1.898 106 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 106 A C 2.507 180.090 177.584 -0.002 0.000 1.181 106 A CA 1.906 53.934 52.037 -0.015 0.000 0.620 106 A CB -0.558 18.450 19.000 0.013 0.000 0.819 106 A HN 0.432 nan 8.150 nan 0.000 0.442 107 S N 0.025 115.724 115.700 -0.002 0.000 2.335 107 S HA -0.109 4.361 4.470 -0.000 0.000 0.217 107 S C 1.587 176.182 174.600 -0.008 0.000 1.032 107 S CA 1.568 59.793 58.200 0.042 0.000 0.985 107 S CB -0.451 62.859 63.200 0.183 0.000 0.896 107 S HN 0.768 nan 8.310 nan 0.000 0.445 108 I N -0.988 119.528 120.570 -0.090 0.000 3.812 108 I HA 0.543 4.713 4.170 -0.000 0.000 0.320 108 I C 0.768 176.888 176.117 0.004 0.000 1.276 108 I CA -0.266 61.007 61.300 -0.045 0.000 1.164 108 I CB -0.017 37.863 38.000 -0.200 0.000 1.009 108 I HN 0.134 nan 8.210 nan 0.000 0.431 109 A N -0.113 122.685 122.820 -0.037 0.000 2.515 109 A HA 0.777 5.097 4.320 -0.000 0.000 0.253 109 A C 0.841 178.512 177.584 0.145 0.000 0.863 109 A CA 0.022 52.097 52.037 0.063 0.000 1.124 109 A CB -0.772 18.323 19.000 0.159 0.000 1.214 109 A HN 0.386 nan 8.150 nan 0.000 0.470 110 G N 0.252 109.059 108.800 0.011 0.000 3.434 110 G HA2 0.275 4.235 3.960 -0.000 0.000 0.192 110 G HA3 0.275 4.235 3.960 -0.000 0.000 0.192 110 G C 0.695 175.641 174.900 0.077 0.000 1.704 110 G CA 0.273 45.415 45.100 0.071 0.000 0.936 110 G HN 0.178 nan 8.290 nan 0.000 0.623 111 N N 1.115 119.839 118.700 0.040 0.000 2.348 111 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 111 N C 2.312 177.817 175.510 -0.008 0.000 1.019 111 N CA 1.104 54.179 53.050 0.042 0.000 0.880 111 N CB -0.460 38.046 38.487 0.032 0.000 0.965 111 N HN 0.592 nan 8.380 nan 0.000 0.437 112 I N -2.812 117.682 120.570 -0.127 0.000 2.315 112 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 112 I C 1.250 177.249 176.117 -0.196 0.000 1.125 112 I CA 1.350 62.506 61.300 -0.239 0.000 1.392 112 I CB -0.729 37.019 38.000 -0.420 0.000 1.065 112 I HN -0.182 nan 8.210 nan 0.000 0.424 113 F N 2.378 122.333 119.950 0.008 0.000 2.408 113 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 113 F C 2.359 178.255 175.800 0.159 0.000 1.090 113 F CA 1.253 59.299 58.000 0.077 0.000 1.427 113 F CB -0.598 38.424 39.000 0.035 0.000 1.070 113 F HN 0.197 nan 8.300 nan 0.000 0.549 114 G N -1.050 107.883 108.800 0.220 0.000 3.453 114 G HA2 0.256 4.216 3.960 -0.000 0.000 0.263 114 G HA3 0.256 4.216 3.960 -0.000 0.000 0.263 114 G C 0.448 175.383 174.900 0.059 0.000 1.060 114 G CA -0.338 44.850 45.100 0.145 0.000 0.793 114 G HN 0.042 nan 8.290 nan 0.000 0.532 115 M N 0.404 120.017 119.600 0.022 0.000 2.238 115 M HA 0.238 4.718 4.480 -0.000 0.000 0.347 115 M C 1.157 177.428 176.300 -0.047 0.000 1.173 115 M CA 0.104 55.383 55.300 -0.035 0.000 1.147 115 M CB 1.503 34.051 32.600 -0.086 0.000 1.547 115 M HN -0.096 nan 8.290 nan 0.000 0.455 116 K N 1.248 121.607 120.400 -0.068 0.000 2.365 116 K HA -0.027 4.293 4.320 -0.000 0.000 0.199 116 K C 1.615 178.137 176.600 -0.129 0.000 1.045 116 K CA 0.931 57.181 56.287 -0.062 0.000 0.962 116 K CB 0.101 32.577 32.500 -0.039 0.000 0.759 116 K HN 0.518 nan 8.250 nan 0.000 0.469 117 R N 0.811 121.150 120.500 -0.269 0.000 2.280 117 R HA -0.027 4.313 4.340 -0.000 0.000 0.207 117 R C 0.449 176.602 176.300 -0.245 0.000 1.043 117 R CA 0.492 56.287 56.100 -0.509 0.000 1.006 117 R CB 0.154 30.059 30.300 -0.658 0.000 0.885 117 R HN 0.036 nan 8.270 nan 0.000 0.467 118 V N -1.825 118.017 119.914 -0.120 0.000 2.459 118 V HA 0.300 4.419 4.120 -0.000 0.000 0.295 118 V C 0.607 176.717 176.094 0.026 0.000 1.029 118 V CA -0.894 61.390 62.300 -0.026 0.000 0.874 118 V CB 2.098 33.916 31.823 -0.007 0.000 0.985 118 V HN -0.064 nan 8.190 nan 0.000 0.438 119 K N 3.449 123.881 120.400 0.054 0.000 2.186 119 K HA 0.395 4.715 4.320 -0.000 0.000 0.202 119 K C 0.717 177.348 176.600 0.052 0.000 1.052 119 K CA 1.108 57.420 56.287 0.041 0.000 0.965 119 K CB 0.194 32.720 32.500 0.042 0.000 0.746 119 K HN 1.080 nan 8.250 nan 0.000 0.457 120 G N 0.667 109.561 108.800 0.157 0.000 2.733 120 G HA2 0.521 4.481 3.960 -0.000 0.000 0.297 120 G HA3 0.521 4.481 3.960 -0.000 0.000 0.297 120 G C -2.351 172.797 174.900 0.414 0.000 1.422 120 G CA -0.640 44.661 45.100 0.336 0.000 0.942 120 G HN 0.065 nan 8.290 nan 0.000 0.510 121 L N 1.101 122.686 121.223 0.605 0.000 2.516 121 L HA 0.749 5.089 4.340 -0.000 0.000 0.267 121 L C -0.944 176.160 176.870 0.391 0.000 0.957 121 L CA -0.755 54.302 54.840 0.362 0.000 0.860 121 L CB 1.954 44.120 42.059 0.180 0.000 1.265 121 L HN 0.489 nan 8.230 nan 0.000 0.403 122 R N 4.553 125.296 120.500 0.405 0.000 2.388 122 R HA 0.436 4.776 4.340 -0.000 0.000 0.314 122 R C -1.490 175.031 176.300 0.368 0.000 0.959 122 R CA -0.909 55.402 56.100 0.352 0.000 0.851 122 R CB 1.491 31.937 30.300 0.242 0.000 1.168 122 R HN 0.697 nan 8.270 nan 0.000 0.472 123 L N 5.015 126.458 121.223 0.366 0.000 2.407 123 L HA 0.150 4.490 4.340 -0.000 0.000 0.282 123 L C 1.032 177.916 176.870 0.022 0.000 1.110 123 L CA 0.760 55.632 54.840 0.053 0.000 0.863 123 L CB 0.610 42.716 42.059 0.078 0.000 1.207 123 L HN 0.552 nan 8.230 nan 0.000 0.454 124 E N 2.326 122.500 120.200 -0.044 0.000 2.216 124 E HA 0.099 4.449 4.350 -0.000 0.000 0.192 124 E C -0.201 176.429 176.600 0.050 0.000 0.973 124 E CA 0.420 56.830 56.400 0.017 0.000 0.851 124 E CB 0.447 30.176 29.700 0.048 0.000 0.804 124 E HN 0.669 nan 8.360 nan 0.000 0.477 125 D N -0.808 119.580 120.400 -0.019 0.000 2.654 125 D HA 0.346 4.985 4.640 -0.000 0.000 0.231 125 D C -1.555 174.704 176.300 -0.069 0.000 1.239 125 D CA -0.473 53.567 54.000 0.067 0.000 0.790 125 D CB 1.553 42.422 40.800 0.116 0.000 1.480 125 D HN -0.145 nan 8.370 nan 0.000 0.442 126 L N 3.213 124.372 121.223 -0.106 0.000 2.342 126 L HA 0.359 4.699 4.340 -0.000 0.000 0.276 126 L C -1.082 175.640 176.870 -0.247 0.000 0.997 126 L CA -1.031 53.670 54.840 -0.232 0.000 0.838 126 L CB 1.551 43.319 42.059 -0.486 0.000 1.224 126 L HN 0.418 nan 8.230 nan 0.000 0.416 127 Y N 4.559 124.795 120.300 -0.106 0.000 2.327 127 Y HA 0.473 5.023 4.550 -0.000 0.000 0.336 127 Y C -1.127 174.871 175.900 0.165 0.000 1.035 127 Y CA -0.326 57.759 58.100 -0.024 0.000 1.165 127 Y CB 0.649 39.160 38.460 0.085 0.000 1.181 127 Y HN 0.256 nan 8.280 nan 0.000 0.494 128 F N 8.078 127.539 119.950 -0.814 0.000 2.444 128 F HA 0.441 4.968 4.527 -0.000 0.000 0.342 128 F C -2.157 173.101 175.800 -0.903 0.000 1.121 128 F CA -3.534 54.095 58.000 -0.618 0.000 0.997 128 F CB 1.240 40.017 39.000 -0.371 0.000 1.130 128 F HN 0.448 nan 8.300 nan 0.000 0.454 129 P HA 0.032 nan 4.420 nan 0.000 0.272 129 P C 0.788 178.011 177.300 -0.128 0.000 1.230 129 P CA -0.064 62.972 63.100 -0.106 0.000 0.788 129 P CB 1.061 32.817 31.700 0.094 0.000 0.949 130 E N 1.485 121.636 120.200 -0.082 0.000 2.169 130 E HA -0.291 4.059 4.350 -0.000 0.000 0.202 130 E C 1.793 178.206 176.600 -0.313 0.000 1.016 130 E CA 1.737 57.970 56.400 -0.279 0.000 0.817 130 E CB -0.099 29.312 29.700 -0.482 0.000 0.736 130 E HN 0.375 nan 8.360 nan 0.000 0.462 131 K N -0.191 120.026 120.400 -0.306 0.000 2.103 131 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 131 K C 2.105 178.521 176.600 -0.308 0.000 1.048 131 K CA 1.207 57.273 56.287 -0.369 0.000 0.930 131 K CB -0.010 32.124 32.500 -0.610 0.000 0.716 131 K HN 0.091 nan 8.250 nan 0.000 0.444 132 L N 0.935 121.991 121.223 -0.278 0.000 2.068 132 L HA -0.129 4.211 4.340 -0.000 0.000 0.204 132 L C 2.111 178.973 176.870 -0.013 0.000 1.076 132 L CA 0.942 55.633 54.840 -0.250 0.000 0.753 132 L CB -0.408 41.358 42.059 -0.489 0.000 0.910 132 L HN 0.193 nan 8.230 nan 0.000 0.439 133 I N -0.033 120.555 120.570 0.030 0.000 2.143 133 I HA -0.368 3.802 4.170 -0.000 0.000 0.245 133 I C 2.362 178.570 176.117 0.151 0.000 1.068 133 I CA 1.693 63.082 61.300 0.148 0.000 1.326 133 I CB -1.086 36.960 38.000 0.075 0.000 1.028 133 I HN 0.349 nan 8.210 nan 0.000 0.412 134 R N 0.340 120.823 120.500 -0.029 0.000 2.323 134 R HA -0.062 4.278 4.340 -0.000 0.000 0.198 134 R C 1.624 177.879 176.300 -0.075 0.000 0.988 134 R CA 0.225 56.290 56.100 -0.058 0.000 1.041 134 R CB -0.096 30.113 30.300 -0.151 0.000 0.926 134 R HN 0.510 nan 8.270 nan 0.000 0.476 135 E N -0.406 119.724 120.200 -0.116 0.000 2.481 135 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 135 E C -0.442 175.906 176.600 -0.419 0.000 1.047 135 E CA 0.351 56.577 56.400 -0.290 0.000 0.867 135 E CB 0.281 29.728 29.700 -0.422 0.000 0.858 135 E HN 0.087 nan 8.360 nan 0.000 0.513 136 F N -0.307 119.625 119.950 -0.030 0.000 2.523 136 F HA 0.220 4.747 4.527 -0.000 0.000 0.329 136 F C 1.242 177.052 175.800 0.017 0.000 1.061 136 F CA -0.836 57.171 58.000 0.012 0.000 0.967 136 F CB 1.233 40.265 39.000 0.052 0.000 1.218 136 F HN -0.233 nan 8.300 nan 0.000 0.480 137 D N 0.413 120.946 120.400 0.223 0.000 2.388 137 D HA 0.216 4.856 4.640 -0.000 0.000 0.208 137 D C 1.140 177.515 176.300 0.125 0.000 1.035 137 D CA 1.088 55.163 54.000 0.125 0.000 0.875 137 D CB 0.489 41.332 40.800 0.073 0.000 0.984 137 D HN 0.730 nan 8.370 nan 0.000 0.508 138 G N 1.696 110.594 108.800 0.163 0.000 2.750 138 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.228 138 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.228 138 G C -2.674 172.270 174.900 0.074 0.000 1.367 138 G CA -0.979 44.185 45.100 0.106 0.000 0.871 138 G HN -0.014 nan 8.290 nan 0.000 0.560 139 P HA 0.427 nan 4.420 nan 0.000 0.267 139 P C 0.774 178.101 177.300 0.045 0.000 1.205 139 P CA 0.790 63.925 63.100 0.057 0.000 0.765 139 P CB 1.024 32.748 31.700 0.041 0.000 0.828 140 A N 2.599 125.457 122.820 0.064 0.000 1.968 140 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 140 A C 1.295 178.756 177.584 -0.205 0.000 1.169 140 A CA 1.491 53.492 52.037 -0.061 0.000 0.638 140 A CB -1.095 17.872 19.000 -0.056 0.000 0.812 140 A HN 0.510 nan 8.150 nan 0.000 0.446 141 F N -1.387 118.554 119.950 -0.015 0.000 2.480 141 F HA 0.411 4.938 4.527 -0.000 0.000 0.280 141 F C 1.792 177.588 175.800 -0.007 0.000 1.002 141 F CA 0.628 58.623 58.000 -0.009 0.000 1.325 141 F CB -0.497 38.495 39.000 -0.013 0.000 1.134 141 F HN 0.442 nan 8.300 nan 0.000 0.646 142 G N 1.500 110.417 108.800 0.196 0.000 2.692 142 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 142 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 142 G C 0.793 175.723 174.900 0.050 0.000 1.340 142 G CA 0.002 45.142 45.100 0.066 0.000 0.896 142 G HN 0.244 nan 8.290 nan 0.000 0.570 143 I N 0.496 120.975 120.570 -0.152 0.000 2.226 143 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 143 I C 3.300 179.353 176.117 -0.106 0.000 1.100 143 I CA 2.762 63.825 61.300 -0.395 0.000 1.374 143 I CB -1.155 36.419 38.000 -0.710 0.000 1.057 143 I HN 0.902 nan 8.210 nan 0.000 0.413 144 E N 1.440 121.608 120.200 -0.053 0.000 2.031 144 E HA -0.142 4.207 4.350 -0.000 0.000 0.193 144 E C 2.375 179.033 176.600 0.097 0.000 0.994 144 E CA 1.362 57.771 56.400 0.014 0.000 0.800 144 E CB -1.637 28.059 29.700 -0.006 0.000 0.752 144 E HN 0.585 nan 8.360 nan 0.000 0.447 145 G N 0.214 109.094 108.800 0.134 0.000 2.505 145 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 145 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 145 G C 1.941 177.043 174.900 0.336 0.000 1.145 145 G CA 1.694 46.952 45.100 0.263 0.000 0.761 145 G HN 0.477 nan 8.290 nan 0.000 0.571 146 V N 0.216 120.308 119.914 0.297 0.000 2.407 146 V HA -0.030 4.090 4.120 -0.000 0.000 0.245 146 V C 2.821 179.078 176.094 0.271 0.000 1.041 146 V CA 1.477 63.943 62.300 0.276 0.000 1.040 146 V CB -0.409 31.637 31.823 0.371 0.000 0.671 146 V HN 0.272 nan 8.190 nan 0.000 0.455 147 R N 0.318 120.994 120.500 0.294 0.000 2.159 147 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 147 R C 2.354 178.749 176.300 0.158 0.000 1.131 147 R CA 1.589 57.828 56.100 0.231 0.000 0.982 147 R CB -0.267 30.152 30.300 0.199 0.000 0.868 147 R HN 0.516 nan 8.270 nan 0.000 0.453 148 K N 1.344 121.833 120.400 0.149 0.000 2.103 148 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 148 K C 2.264 178.939 176.600 0.125 0.000 1.052 148 K CA 1.260 57.619 56.287 0.121 0.000 0.945 148 K CB -0.024 32.543 32.500 0.112 0.000 0.722 148 K HN 0.126 nan 8.250 nan 0.000 0.443 149 M N -0.095 119.595 119.600 0.150 0.000 2.175 149 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 149 M C 1.239 177.605 176.300 0.110 0.000 1.063 149 M CA 1.551 56.927 55.300 0.126 0.000 1.119 149 M CB -0.070 32.591 32.600 0.102 0.000 1.377 149 M HN 0.045 nan 8.290 nan 0.000 0.415 150 L N 0.434 121.731 121.223 0.124 0.000 2.567 150 L HA 0.210 4.550 4.340 -0.000 0.000 0.225 150 L C 0.068 176.991 176.870 0.089 0.000 1.119 150 L CA 0.011 54.916 54.840 0.108 0.000 0.871 150 L CB -0.522 41.611 42.059 0.123 0.000 1.036 150 L HN 0.429 nan 8.230 nan 0.000 0.459 151 E N 1.173 121.429 120.200 0.092 0.000 2.228 151 E HA -0.220 4.130 4.350 -0.000 0.000 0.213 151 E C -0.311 176.333 176.600 0.074 0.000 1.282 151 E CA 0.315 56.761 56.400 0.077 0.000 0.707 151 E CB -1.338 28.398 29.700 0.059 0.000 1.150 151 E HN 0.472 nan 8.360 nan 0.000 0.362 152 I N -0.222 120.404 120.570 0.094 0.000 2.405 152 I HA 0.164 4.334 4.170 -0.000 0.000 0.280 152 I C 1.384 177.563 176.117 0.103 0.000 1.027 152 I CA -0.107 61.248 61.300 0.091 0.000 1.161 152 I CB 1.052 39.111 38.000 0.098 0.000 1.300 152 I HN 0.205 nan 8.210 nan 0.000 0.463 153 K N 3.556 124.003 120.400 0.078 0.000 2.062 153 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 153 K C 1.040 177.683 176.600 0.072 0.000 1.051 153 K CA 1.676 58.005 56.287 0.070 0.000 0.941 153 K CB -0.105 32.424 32.500 0.049 0.000 0.719 153 K HN 0.660 nan 8.250 nan 0.000 0.440 154 D N -1.804 118.639 120.400 0.071 0.000 2.331 154 D HA 0.064 4.704 4.640 -0.000 0.000 0.300 154 D C 0.534 176.880 176.300 0.076 0.000 1.090 154 D CA -0.089 53.950 54.000 0.064 0.000 0.905 154 D CB 0.247 41.072 40.800 0.042 0.000 1.600 154 D HN 0.543 nan 8.370 nan 0.000 0.511 155 R N 2.359 122.902 120.500 0.072 0.000 2.726 155 R HA 0.387 4.727 4.340 -0.000 0.000 0.272 155 R C -2.529 173.832 176.300 0.102 0.000 1.097 155 R CA -1.044 55.097 56.100 0.068 0.000 1.198 155 R CB -0.762 29.566 30.300 0.046 0.000 1.114 155 R HN -0.163 nan 8.270 nan 0.000 0.550 156 P HA 0.069 nan 4.420 nan 0.000 0.276 156 P C -0.184 177.162 177.300 0.077 0.000 1.235 156 P CA -0.311 62.849 63.100 0.101 0.000 0.772 156 P CB 0.491 32.235 31.700 0.073 0.000 0.871 157 I N 3.890 124.475 120.570 0.024 0.000 2.845 157 I HA -0.071 4.099 4.170 -0.000 0.000 0.296 157 I C 0.523 176.723 176.117 0.137 0.000 1.216 157 I CA 0.165 61.485 61.300 0.032 0.000 1.438 157 I CB -1.413 36.519 38.000 -0.114 0.000 1.342 157 I HN 0.458 nan 8.210 nan 0.000 0.577 158 Y N 4.766 125.058 120.300 -0.013 0.000 2.462 158 Y HA 0.776 5.326 4.550 -0.000 0.000 0.346 158 Y C -0.131 175.497 175.900 -0.454 0.000 0.976 158 Y CA -0.864 57.163 58.100 -0.122 0.000 1.044 158 Y CB 1.941 40.321 38.460 -0.133 0.000 1.230 158 Y HN 0.732 nan 8.280 nan 0.000 0.455 159 G N 2.560 110.497 108.800 -1.440 0.000 2.649 159 G HA2 0.586 4.546 3.960 -0.000 0.000 0.290 159 G HA3 0.586 4.546 3.960 -0.000 0.000 0.290 159 G C -2.485 171.614 174.900 -1.334 0.000 1.426 159 G CA -0.835 42.785 45.100 -2.467 0.000 0.794 159 G HN 0.688 nan 8.290 nan 0.000 0.483 160 V N -0.207 119.130 119.914 -0.961 0.000 2.709 160 V HA 0.587 4.706 4.120 -0.000 0.000 0.308 160 V C -0.425 175.584 176.094 -0.142 0.000 1.062 160 V CA -0.778 61.293 62.300 -0.382 0.000 0.901 160 V CB 1.897 33.532 31.823 -0.312 0.000 1.003 160 V HN 0.637 nan 8.190 nan 0.000 0.425 161 V N 6.037 125.946 119.914 -0.008 0.000 2.370 161 V HA 0.361 4.481 4.120 -0.000 0.000 0.279 161 V C -2.289 173.840 176.094 0.057 0.000 1.029 161 V CA -2.048 60.298 62.300 0.076 0.000 0.870 161 V CB 1.754 33.654 31.823 0.128 0.000 0.984 161 V HN 0.754 nan 8.190 nan 0.000 0.451 162 P HA 0.120 nan 4.420 nan 0.000 0.262 162 P C -0.704 176.617 177.300 0.035 0.000 1.182 162 P CA 0.152 63.235 63.100 -0.029 0.000 0.761 162 P CB 0.337 31.913 31.700 -0.208 0.000 0.795 163 K N 3.776 124.183 120.400 0.012 0.000 2.378 163 K HA 0.464 4.784 4.320 -0.000 0.000 0.252 163 K C -2.317 174.311 176.600 0.047 0.000 0.931 163 K CA -2.088 54.237 56.287 0.063 0.000 0.794 163 K CB 0.924 33.461 32.500 0.061 0.000 1.181 163 K HN 0.310 nan 8.250 nan 0.000 0.425 164 P HA 0.059 nan 4.420 nan 0.000 0.269 164 P C 0.346 177.777 177.300 0.219 0.000 1.217 164 P CA -0.146 63.030 63.100 0.128 0.000 0.783 164 P CB 0.745 32.513 31.700 0.112 0.000 0.898 165 K N 0.262 120.756 120.400 0.157 0.000 2.155 165 K HA 0.055 4.375 4.320 -0.000 0.000 0.203 165 K C 1.016 177.705 176.600 0.148 0.000 1.052 165 K CA 0.831 57.218 56.287 0.168 0.000 0.948 165 K CB -0.527 32.025 32.500 0.086 0.000 0.728 165 K HN 0.438 nan 8.250 nan 0.000 0.448 166 V N -5.232 114.716 119.914 0.056 0.000 3.182 166 V HA 0.756 4.876 4.120 -0.000 0.000 0.308 166 V C 0.373 176.380 176.094 -0.145 0.000 1.240 166 V CA -0.334 61.912 62.300 -0.090 0.000 1.063 166 V CB 1.276 33.093 31.823 -0.011 0.000 1.076 166 V HN 0.341 nan 8.190 nan 0.000 0.446 167 G N 0.293 108.872 108.800 -0.369 0.000 2.144 167 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 167 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 167 G C -0.416 174.364 174.900 -0.200 0.000 0.988 167 G CA 0.511 45.318 45.100 -0.487 0.000 0.659 167 G HN 2.343 nan 8.290 nan 0.000 0.522 168 Y N 0.758 121.028 120.300 -0.050 0.000 2.509 168 Y HA 0.844 5.394 4.550 -0.000 0.000 0.341 168 Y C 0.338 176.268 175.900 0.050 0.000 1.038 168 Y CA -1.300 56.801 58.100 0.003 0.000 1.089 168 Y CB 1.128 39.606 38.460 0.030 0.000 1.241 168 Y HN 0.566 nan 8.280 nan 0.000 0.468 169 S N 0.635 116.483 115.700 0.245 0.000 2.687 169 S HA 0.479 4.949 4.470 -0.000 0.000 0.283 169 S C -2.251 172.492 174.600 0.238 0.000 1.170 169 S CA -1.427 56.862 58.200 0.149 0.000 1.008 169 S CB 1.758 65.024 63.200 0.109 0.000 1.026 169 S HN 0.559 nan 8.310 nan 0.000 0.541 170 P HA -0.061 nan 4.420 nan 0.000 0.215 170 P C 0.991 178.402 177.300 0.185 0.000 1.153 170 P CA 1.266 64.472 63.100 0.177 0.000 0.853 170 P CB -0.012 31.722 31.700 0.057 0.000 0.788 171 E N -0.079 120.185 120.200 0.107 0.000 2.051 171 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 171 E C 1.989 178.627 176.600 0.062 0.000 0.991 171 E CA 1.298 57.733 56.400 0.059 0.000 0.799 171 E CB -0.693 29.031 29.700 0.040 0.000 0.748 171 E HN 0.388 nan 8.360 nan 0.000 0.449 172 E N -0.106 120.158 120.200 0.107 0.000 2.085 172 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 172 E C 1.838 178.486 176.600 0.081 0.000 0.994 172 E CA 1.022 57.476 56.400 0.090 0.000 0.801 172 E CB -0.251 29.526 29.700 0.127 0.000 0.743 172 E HN 0.192 nan 8.360 nan 0.000 0.453 173 F N 2.233 122.179 119.950 -0.008 0.000 2.120 173 F HA -0.252 4.275 4.527 0.000 0.000 0.300 173 F C 2.235 177.969 175.800 -0.110 0.000 1.095 173 F CA 2.032 59.978 58.000 -0.090 0.000 1.249 173 F CB -0.326 38.692 39.000 0.030 0.000 0.995 173 F HN -0.025 nan 8.300 nan 0.000 0.480 174 E N 0.330 120.403 120.200 -0.213 0.000 2.086 174 E HA -0.346 4.004 4.350 -0.000 0.000 0.200 174 E C 2.390 178.820 176.600 -0.283 0.000 1.012 174 E CA 2.057 58.264 56.400 -0.322 0.000 0.812 174 E CB -0.383 29.222 29.700 -0.159 0.000 0.743 174 E HN 0.509 nan 8.360 nan 0.000 0.453 175 K N -0.042 120.252 120.400 -0.175 0.000 2.062 175 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 175 K C 2.326 178.859 176.600 -0.113 0.000 1.051 175 K CA 0.996 57.219 56.287 -0.106 0.000 0.941 175 K CB -0.161 32.296 32.500 -0.072 0.000 0.719 175 K HN 0.175 nan 8.250 nan 0.000 0.440 176 L N 1.227 122.341 121.223 -0.182 0.000 1.989 176 L HA -0.122 4.217 4.340 -0.000 0.000 0.211 176 L C 2.250 178.961 176.870 -0.265 0.000 1.071 176 L CA 2.207 56.931 54.840 -0.193 0.000 0.749 176 L CB -0.758 41.186 42.059 -0.192 0.000 0.890 176 L HN 0.228 nan 8.230 nan 0.000 0.431 177 A N -1.641 120.897 122.820 -0.471 0.000 1.933 177 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 177 A C 2.289 179.690 177.584 -0.304 0.000 1.175 177 A CA 1.817 53.545 52.037 -0.514 0.000 0.628 177 A CB -1.175 17.248 19.000 -0.961 0.000 0.814 177 A HN 0.657 nan 8.150 nan 0.000 0.444 178 Y N 1.199 121.298 120.300 -0.335 0.000 2.145 178 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 178 Y C 1.937 177.728 175.900 -0.182 0.000 1.145 178 Y CA 2.019 59.980 58.100 -0.232 0.000 1.148 178 Y CB -0.219 38.124 38.460 -0.195 0.000 0.981 178 Y HN 0.352 nan 8.280 nan 0.000 0.507 179 D N 0.231 120.532 120.400 -0.165 0.000 2.097 179 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 179 D C 2.412 178.566 176.300 -0.244 0.000 0.989 179 D CA 1.657 55.530 54.000 -0.211 0.000 0.827 179 D CB -0.530 40.215 40.800 -0.091 0.000 0.966 179 D HN 0.393 nan 8.370 nan 0.000 0.456 180 L N 0.435 121.528 121.223 -0.216 0.000 1.989 180 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 180 L C 2.638 179.365 176.870 -0.239 0.000 1.071 180 L CA 0.871 55.588 54.840 -0.206 0.000 0.749 180 L CB -0.446 41.484 42.059 -0.215 0.000 0.890 180 L HN 0.045 nan 8.230 nan 0.000 0.431 181 L N -1.170 119.884 121.223 -0.281 0.000 2.201 181 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 181 L C 2.599 179.311 176.870 -0.263 0.000 1.105 181 L CA 0.795 55.476 54.840 -0.266 0.000 0.775 181 L CB -0.429 41.484 42.059 -0.244 0.000 0.913 181 L HN 0.201 nan 8.230 nan 0.000 0.440 182 S N -0.330 115.154 115.700 -0.359 0.000 2.428 182 S HA -0.033 4.437 4.470 -0.000 0.000 0.230 182 S C 1.306 175.776 174.600 -0.216 0.000 1.014 182 S CA 0.754 58.740 58.200 -0.356 0.000 0.957 182 S CB -0.109 62.745 63.200 -0.576 0.000 0.784 182 S HN 0.451 nan 8.310 nan 0.000 0.499 183 N N 0.327 118.917 118.700 -0.183 0.000 2.320 183 N HA 0.256 4.996 4.740 -0.000 0.000 0.237 183 N C 0.920 176.396 175.510 -0.058 0.000 1.129 183 N CA 0.613 53.596 53.050 -0.112 0.000 0.854 183 N CB 1.227 39.651 38.487 -0.105 0.000 1.083 183 N HN 0.500 nan 8.380 nan 0.000 0.504 184 G N 0.447 109.214 108.800 -0.056 0.000 2.909 184 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.198 184 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.198 184 G C 0.211 175.127 174.900 0.026 0.000 1.124 184 G CA -0.147 44.964 45.100 0.017 0.000 0.796 184 G HN 0.483 nan 8.290 nan 0.000 0.489 185 A N 1.091 123.860 122.820 -0.084 0.000 2.584 185 A HA 0.416 4.736 4.320 -0.000 0.000 0.239 185 A C 1.149 178.524 177.584 -0.348 0.000 1.043 185 A CA 1.304 53.070 52.037 -0.452 0.000 0.756 185 A CB 0.105 18.744 19.000 -0.602 0.000 0.963 185 A HN 0.355 nan 8.150 nan 0.000 0.511 186 D N 0.002 120.167 120.400 -0.390 0.000 2.249 186 D HA 0.104 4.744 4.640 -0.000 0.000 0.205 186 D C 0.025 176.223 176.300 -0.171 0.000 0.962 186 D CA 1.780 55.671 54.000 -0.182 0.000 0.860 186 D CB 0.066 40.845 40.800 -0.034 0.000 0.955 186 D HN 0.754 nan 8.370 nan 0.000 0.505 187 Y N -1.944 118.101 120.300 -0.426 0.000 2.609 187 Y HA 0.511 5.061 4.550 -0.000 0.000 0.336 187 Y C -0.854 174.762 175.900 -0.473 0.000 1.129 187 Y CA -1.434 56.365 58.100 -0.502 0.000 1.040 187 Y CB 0.687 38.594 38.460 -0.921 0.000 1.310 187 Y HN -0.400 nan 8.280 nan 0.000 0.460 191 D N 1.025 121.474 120.400 0.083 0.000 2.378 191 D HA -0.021 4.619 4.640 -0.000 0.000 0.238 191 D C 1.439 177.679 176.300 -0.100 0.000 1.180 191 D CA 0.070 54.082 54.000 0.020 0.000 0.895 191 D CB 1.055 41.882 40.800 0.045 0.000 1.192 191 D HN 0.387 nan 8.370 nan 0.000 0.438 192 E N 2.083 122.120 120.200 -0.272 0.000 2.268 192 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 192 E C 0.729 177.194 176.600 -0.224 0.000 0.995 192 E CA 0.934 57.068 56.400 -0.444 0.000 0.836 192 E CB -0.319 28.782 29.700 -0.999 0.000 0.763 192 E HN 0.503 nan 8.360 nan 0.000 0.491 193 N N 0.923 119.541 118.700 -0.136 0.000 2.236 193 N HA 0.002 4.742 4.740 -0.000 0.000 0.196 193 N C 0.273 175.743 175.510 -0.066 0.000 1.114 193 N CA -0.318 52.682 53.050 -0.083 0.000 0.859 193 N CB -0.224 38.232 38.487 -0.052 0.000 0.982 193 N HN 0.100 nan 8.380 nan 0.000 0.493 194 L N 2.339 123.522 121.223 -0.068 0.000 2.325 194 L HA 0.318 4.658 4.340 -0.000 0.000 0.284 194 L C 0.823 177.654 176.870 -0.066 0.000 1.089 194 L CA 0.146 54.936 54.840 -0.083 0.000 0.836 194 L CB 0.528 42.539 42.059 -0.080 0.000 1.184 194 L HN 0.304 nan 8.230 nan 0.000 0.444 195 T N -0.097 114.402 114.554 -0.092 0.000 1.944 195 T HA 0.279 4.629 4.350 -0.000 0.000 0.177 195 T C 0.431 175.106 174.700 -0.041 0.000 0.694 195 T CA 0.159 62.226 62.100 -0.055 0.000 1.337 195 T CB 0.210 69.033 68.868 -0.075 0.000 3.196 195 T HN 0.323 nan 8.240 nan 0.000 0.405 196 S N 3.048 118.700 115.700 -0.080 0.000 2.327 196 S HA 0.455 4.925 4.470 -0.000 0.000 0.203 196 S C -2.621 171.880 174.600 -0.165 0.000 1.326 196 S CA -1.307 56.846 58.200 -0.079 0.000 1.248 196 S CB -0.128 63.080 63.200 0.013 0.000 1.199 196 S HN 0.520 nan 8.310 nan 0.000 0.422 197 P HA 0.182 nan 4.420 nan 0.000 0.276 197 P C 1.505 178.511 177.300 -0.489 0.000 1.261 197 P CA -0.697 62.135 63.100 -0.447 0.000 0.800 197 P CB 0.310 31.492 31.700 -0.864 0.000 1.066 198 W N 1.617 122.786 121.300 -0.218 0.000 2.342 198 W HA -0.219 4.441 4.660 -0.000 0.000 0.297 198 W C 1.397 177.863 176.519 -0.088 0.000 1.213 198 W CA 1.144 58.436 57.345 -0.089 0.000 1.251 198 W CB -1.962 27.511 29.460 0.021 0.000 1.136 198 W HN 0.389 nan 8.180 nan 0.000 0.526 199 Y N 0.385 120.010 120.300 -1.124 0.000 2.529 199 Y HA 0.343 4.893 4.550 -0.000 0.000 0.290 199 Y C 0.543 176.156 175.900 -0.480 0.000 1.177 199 Y CA 0.499 57.996 58.100 -1.004 0.000 1.305 199 Y CB -0.934 36.587 38.460 -1.565 0.000 1.047 199 Y HN -0.094 nan 8.280 nan 0.000 0.522 200 N N 1.277 119.552 118.700 -0.709 0.000 3.111 200 N HA 0.066 4.806 4.740 -0.000 0.000 0.200 200 N C -1.423 173.895 175.510 -0.321 0.000 1.464 200 N CA -0.226 52.561 53.050 -0.439 0.000 0.758 200 N CB 0.562 38.747 38.487 -0.503 0.000 1.548 200 N HN 0.083 nan 8.380 nan 0.000 0.595 201 R N 1.211 121.610 120.500 -0.169 0.000 2.590 201 R HA 0.082 4.422 4.340 -0.000 0.000 0.274 201 R C 1.345 177.653 176.300 0.013 0.000 1.061 201 R CA -0.306 55.760 56.100 -0.058 0.000 1.081 201 R CB 0.170 30.470 30.300 -0.001 0.000 0.984 201 R HN 0.423 nan 8.270 nan 0.000 0.448 202 F N 2.849 122.771 119.950 -0.046 0.000 2.065 202 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 202 F C 1.827 177.674 175.800 0.078 0.000 1.112 202 F CA 1.957 59.978 58.000 0.034 0.000 1.212 202 F CB 0.147 39.162 39.000 0.025 0.000 0.975 202 F HN 0.597 nan 8.300 nan 0.000 0.476 203 E N -0.151 120.167 120.200 0.195 0.000 2.118 203 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 203 E C 2.044 178.633 176.600 -0.019 0.000 0.992 203 E CA 1.641 58.097 56.400 0.094 0.000 0.804 203 E CB -0.398 29.372 29.700 0.117 0.000 0.741 203 E HN 0.649 nan 8.360 nan 0.000 0.458 204 E N 0.680 120.866 120.200 -0.025 0.000 2.072 204 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 204 E C 2.260 178.802 176.600 -0.097 0.000 0.985 204 E CA 1.031 57.405 56.400 -0.044 0.000 0.801 204 E CB -0.135 29.550 29.700 -0.024 0.000 0.750 204 E HN 0.247 nan 8.360 nan 0.000 0.452 205 R N 0.863 121.270 120.500 -0.155 0.000 2.153 205 R HA 0.119 4.459 4.340 -0.000 0.000 0.218 205 R C 2.203 178.220 176.300 -0.472 0.000 1.072 205 R CA 0.970 56.925 56.100 -0.243 0.000 0.990 205 R CB -0.225 29.894 30.300 -0.302 0.000 0.889 205 R HN 0.040 nan 8.270 nan 0.000 0.452 206 A N 2.142 124.733 122.820 -0.382 0.000 1.858 206 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 206 A C 1.981 179.464 177.584 -0.170 0.000 1.190 206 A CA 1.482 53.365 52.037 -0.257 0.000 0.617 206 A CB -0.380 18.557 19.000 -0.105 0.000 0.827 206 A HN 0.344 nan 8.150 nan 0.000 0.443 207 E N -0.038 120.094 120.200 -0.112 0.000 2.070 207 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 207 E C 1.989 178.525 176.600 -0.105 0.000 1.004 207 E CA 1.431 57.786 56.400 -0.075 0.000 0.805 207 E CB -0.485 29.187 29.700 -0.048 0.000 0.744 207 E HN 0.743 nan 8.360 nan 0.000 0.451 208 I N 0.455 120.941 120.570 -0.141 0.000 2.252 208 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 208 I C 2.416 178.409 176.117 -0.207 0.000 1.102 208 I CA 0.811 62.021 61.300 -0.150 0.000 1.385 208 I CB -0.174 37.757 38.000 -0.115 0.000 1.064 208 I HN 0.085 nan 8.210 nan 0.000 0.414 209 M N 0.194 119.606 119.600 -0.314 0.000 2.200 209 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 209 M C 2.600 178.812 176.300 -0.147 0.000 1.066 209 M CA 1.552 56.648 55.300 -0.341 0.000 1.127 209 M CB -1.344 30.838 32.600 -0.696 0.000 1.379 209 M HN 0.269 nan 8.290 nan 0.000 0.420 210 A N 1.560 124.324 122.820 -0.093 0.000 1.865 210 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 210 A C 2.218 179.784 177.584 -0.030 0.000 1.191 210 A CA 2.562 54.588 52.037 -0.018 0.000 0.623 210 A CB -0.705 18.294 19.000 -0.002 0.000 0.826 210 A HN 0.619 nan 8.150 nan 0.000 0.444 211 K N -1.017 119.350 120.400 -0.055 0.000 2.103 211 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 211 K C 1.639 178.209 176.600 -0.049 0.000 1.052 211 K CA 1.433 57.691 56.287 -0.049 0.000 0.945 211 K CB -0.330 32.135 32.500 -0.059 0.000 0.722 211 K HN 0.267 nan 8.250 nan 0.000 0.443 212 I N 1.958 122.483 120.570 -0.075 0.000 2.226 212 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 212 I C 2.403 178.510 176.117 -0.016 0.000 1.100 212 I CA 1.226 62.498 61.300 -0.047 0.000 1.374 212 I CB -0.814 37.116 38.000 -0.116 0.000 1.057 212 I HN 0.251 nan 8.210 nan 0.000 0.413 213 I N 0.603 121.153 120.570 -0.034 0.000 2.113 213 I HA -0.318 3.852 4.170 -0.000 0.000 0.238 213 I C 2.235 178.355 176.117 0.006 0.000 1.070 213 I CA 1.467 62.762 61.300 -0.010 0.000 1.332 213 I CB -0.482 37.529 38.000 0.019 0.000 1.044 213 I HN 0.169 nan 8.210 nan 0.000 0.402 214 D N 0.908 121.313 120.400 0.008 0.000 2.133 214 D HA -0.262 4.378 4.640 -0.000 0.000 0.192 214 D C 2.058 178.367 176.300 0.015 0.000 1.001 214 D CA 1.465 55.472 54.000 0.011 0.000 0.844 214 D CB -0.282 40.522 40.800 0.006 0.000 0.944 214 D HN 0.288 nan 8.370 nan 0.000 0.447 215 K N 0.564 120.977 120.400 0.021 0.000 2.025 215 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 215 K C 2.025 178.668 176.600 0.071 0.000 1.049 215 K CA 0.918 57.233 56.287 0.047 0.000 0.933 215 K CB -0.009 32.524 32.500 0.055 0.000 0.714 215 K HN -0.033 nan 8.250 nan 0.000 0.438 216 V N 1.789 121.740 119.914 0.061 0.000 2.358 216 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 216 V C 2.047 178.129 176.094 -0.019 0.000 1.047 216 V CA 1.843 64.139 62.300 -0.005 0.000 1.035 216 V CB -0.459 31.313 31.823 -0.085 0.000 0.658 216 V HN 0.384 nan 8.190 nan 0.000 0.452 217 E N 0.251 120.448 120.200 -0.006 0.000 2.058 217 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 217 E C 2.232 178.835 176.600 0.004 0.000 0.997 217 E CA 1.415 57.815 56.400 -0.001 0.000 0.801 217 E CB -0.312 29.394 29.700 0.011 0.000 0.746 217 E HN 0.598 nan 8.360 nan 0.000 0.450 218 N N 0.797 119.504 118.700 0.011 0.000 2.104 218 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 218 N C 1.428 176.944 175.510 0.011 0.000 1.024 218 N CA 1.179 54.237 53.050 0.013 0.000 0.853 218 N CB 0.110 38.606 38.487 0.015 0.000 1.008 218 N HN 0.257 nan 8.380 nan 0.000 0.424 219 E N -1.094 119.114 120.200 0.015 0.000 2.371 219 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 219 E C 1.354 177.949 176.600 -0.008 0.000 1.012 219 E CA 1.114 57.521 56.400 0.012 0.000 0.860 219 E CB 0.263 29.983 29.700 0.035 0.000 0.811 219 E HN 0.522 nan 8.360 nan 0.000 0.502 220 T N -4.513 110.031 114.554 -0.017 0.000 2.975 220 T HA 0.277 4.627 4.350 -0.000 0.000 0.261 220 T C 1.632 176.324 174.700 -0.013 0.000 0.984 220 T CA 0.376 62.461 62.100 -0.025 0.000 0.911 220 T CB 0.783 69.622 68.868 -0.048 0.000 1.127 220 T HN 0.174 nan 8.240 nan 0.000 0.514 221 G N 1.393 110.190 108.800 -0.005 0.000 2.196 221 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.268 221 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.268 221 G C -0.138 174.764 174.900 0.004 0.000 0.975 221 G CA 0.633 45.734 45.100 0.002 0.000 0.648 221 G HN 0.694 nan 8.290 nan 0.000 0.538 222 E N 0.416 120.613 120.200 -0.004 0.000 2.277 222 E HA 0.451 4.801 4.350 -0.000 0.000 0.274 222 E C 0.217 176.819 176.600 0.003 0.000 1.022 222 E CA -0.822 55.577 56.400 -0.001 0.000 0.853 222 E CB 0.710 30.402 29.700 -0.013 0.000 1.086 222 E HN 0.035 nan 8.360 nan 0.000 0.397 223 K N 2.610 123.021 120.400 0.018 0.000 2.218 223 K HA 0.336 4.656 4.320 -0.000 0.000 0.276 223 K C -0.231 176.383 176.600 0.023 0.000 1.022 223 K CA -0.303 56.002 56.287 0.030 0.000 0.946 223 K CB 0.801 33.332 32.500 0.051 0.000 1.000 223 K HN 0.292 nan 8.250 nan 0.000 0.468 224 K N 0.657 121.074 120.400 0.029 0.000 2.444 224 K HA 0.533 4.853 4.320 -0.000 0.000 0.252 224 K C -0.167 176.474 176.600 0.068 0.000 0.993 224 K CA -0.685 55.613 56.287 0.018 0.000 0.847 224 K CB 2.273 34.760 32.500 -0.021 0.000 1.340 224 K HN 0.649 nan 8.250 nan 0.000 0.446 225 T N -0.648 113.949 114.554 0.072 0.000 2.671 225 T HA 0.632 4.982 4.350 -0.000 0.000 0.300 225 T C -2.107 172.684 174.700 0.152 0.000 1.238 225 T CA -0.548 61.643 62.100 0.152 0.000 1.020 225 T CB 0.911 69.937 68.868 0.264 0.000 1.503 225 T HN 0.555 nan 8.240 nan 0.000 0.497 226 W N 2.394 123.685 121.300 -0.014 0.000 3.326 226 W HA 0.617 5.277 4.660 -0.000 0.000 0.333 226 W C -2.339 174.250 176.519 0.117 0.000 1.108 226 W CA -1.700 55.615 57.345 -0.051 0.000 1.245 226 W CB 0.717 30.192 29.460 0.024 0.000 1.331 226 W HN 0.401 nan 8.180 nan 0.000 0.464 227 F N 5.837 125.542 119.950 -0.408 0.000 2.423 227 F HA 0.540 5.067 4.527 -0.000 0.000 0.356 227 F C 0.886 176.180 175.800 -0.844 0.000 1.170 227 F CA -1.368 56.294 58.000 -0.564 0.000 1.163 227 F CB -0.360 38.310 39.000 -0.549 0.000 1.318 227 F HN 0.449 nan 8.300 nan 0.000 0.569 228 A N 3.145 125.393 122.820 -0.952 0.000 2.276 228 A HA 0.330 4.650 4.320 -0.000 0.000 0.300 228 A C 0.339 177.776 177.584 -0.245 0.000 1.235 228 A CA -0.643 50.683 52.037 -1.186 0.000 0.867 228 A CB 0.010 17.937 19.000 -1.789 0.000 1.137 228 A HN 0.545 nan 8.150 nan 0.000 0.527 229 N N 2.796 121.479 118.700 -0.027 0.000 2.402 229 N HA 0.103 4.843 4.740 -0.000 0.000 0.259 229 N C 0.865 176.395 175.510 0.034 0.000 1.167 229 N CA -0.353 52.710 53.050 0.022 0.000 0.949 229 N CB 0.189 38.678 38.487 0.002 0.000 1.212 229 N HN 0.642 nan 8.380 nan 0.000 0.493 230 I N -0.273 120.226 120.570 -0.118 0.000 3.578 230 I HA 0.143 4.313 4.170 -0.000 0.000 0.295 230 I C 0.018 175.990 176.117 -0.242 0.000 1.280 230 I CA -0.133 60.961 61.300 -0.343 0.000 1.347 230 I CB -0.466 37.355 38.000 -0.297 0.000 1.051 230 I HN 0.101 nan 8.210 nan 0.000 0.460 231 T N 3.481 117.944 114.554 -0.152 0.000 2.800 231 T HA 0.361 4.710 4.350 -0.000 0.000 0.283 231 T C 0.179 174.807 174.700 -0.119 0.000 0.999 231 T CA 0.786 62.813 62.100 -0.122 0.000 1.176 231 T CB 0.220 69.024 68.868 -0.107 0.000 0.973 231 T HN 0.720 nan 8.240 nan 0.000 0.519 232 A N 3.570 126.330 122.820 -0.100 0.000 2.526 232 A HA 0.508 4.828 4.320 -0.000 0.000 0.306 232 A C -1.251 176.299 177.584 -0.057 0.000 1.088 232 A CA -0.975 51.012 52.037 -0.083 0.000 0.600 232 A CB 0.497 19.432 19.000 -0.108 0.000 1.423 232 A HN 0.621 nan 8.150 nan 0.000 0.582 233 D N 0.454 120.828 120.400 -0.043 0.000 2.357 233 D HA 0.200 4.840 4.640 -0.000 0.000 0.242 233 D C 1.477 177.765 176.300 -0.020 0.000 1.153 233 D CA -0.307 53.678 54.000 -0.025 0.000 0.918 233 D CB 0.895 41.684 40.800 -0.018 0.000 1.181 233 D HN 0.477 nan 8.370 nan 0.000 0.435 234 L N 0.894 122.116 121.223 -0.001 0.000 1.978 234 L HA -0.272 4.068 4.340 -0.000 0.000 0.218 234 L C 2.214 179.103 176.870 0.031 0.000 1.075 234 L CA 1.513 56.368 54.840 0.025 0.000 0.767 234 L CB -0.210 41.863 42.059 0.022 0.000 0.890 234 L HN 0.361 nan 8.230 nan 0.000 0.434 235 L N -0.147 121.086 121.223 0.017 0.000 2.042 235 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 235 L C 2.495 179.365 176.870 -0.001 0.000 1.076 235 L CA 1.678 56.530 54.840 0.020 0.000 0.749 235 L CB -1.142 40.923 42.059 0.010 0.000 0.893 235 L HN 0.257 nan 8.230 nan 0.000 0.432 236 E N -1.331 118.852 120.200 -0.028 0.000 2.106 236 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 236 E C 2.329 178.860 176.600 -0.115 0.000 0.984 236 E CA 0.983 57.342 56.400 -0.068 0.000 0.806 236 E CB -0.210 29.444 29.700 -0.078 0.000 0.750 236 E HN 0.374 nan 8.360 nan 0.000 0.458 237 M N 0.021 119.566 119.600 -0.092 0.000 2.159 237 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 237 M C 1.953 178.210 176.300 -0.071 0.000 1.063 237 M CA 1.364 56.595 55.300 -0.115 0.000 1.110 237 M CB -0.223 32.339 32.600 -0.064 0.000 1.374 237 M HN 0.122 nan 8.290 nan 0.000 0.411 238 E N 0.191 120.393 120.200 0.004 0.000 2.051 238 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 238 E C 2.034 178.651 176.600 0.028 0.000 0.991 238 E CA 1.281 57.717 56.400 0.060 0.000 0.799 238 E CB -0.117 29.653 29.700 0.118 0.000 0.748 238 E HN 0.590 nan 8.360 nan 0.000 0.449 239 Q N 0.222 120.015 119.800 -0.012 0.000 2.124 239 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 239 Q C 2.166 178.129 176.000 -0.061 0.000 0.977 239 Q CA 1.187 56.978 55.803 -0.020 0.000 0.850 239 Q CB -0.094 28.632 28.738 -0.021 0.000 0.901 239 Q HN 0.146 nan 8.270 nan 0.000 0.429 240 R N 0.185 120.579 120.500 -0.176 0.000 2.115 240 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 240 R C 2.241 178.475 176.300 -0.110 0.000 1.100 240 R CA 0.708 56.617 56.100 -0.318 0.000 0.980 240 R CB -0.165 29.504 30.300 -1.052 0.000 0.875 240 R HN 0.206 nan 8.270 nan 0.000 0.445 241 L N 0.634 121.792 121.223 -0.108 0.000 2.046 241 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 241 L C 2.600 179.290 176.870 -0.299 0.000 1.077 241 L CA 1.495 56.288 54.840 -0.078 0.000 0.747 241 L CB -0.362 41.737 42.059 0.067 0.000 0.896 241 L HN 0.286 nan 8.230 nan 0.000 0.432 242 E N -0.067 119.968 120.200 -0.275 0.000 2.106 242 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 242 E C 2.208 178.679 176.600 -0.215 0.000 0.984 242 E CA 1.245 57.405 56.400 -0.400 0.000 0.806 242 E CB 0.140 29.774 29.700 -0.110 0.000 0.750 242 E HN 0.243 nan 8.360 nan 0.000 0.458 243 V N 1.307 121.197 119.914 -0.039 0.000 2.343 243 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 243 V C 2.423 178.560 176.094 0.072 0.000 1.051 243 V CA 1.492 63.836 62.300 0.072 0.000 1.036 243 V CB -0.412 31.552 31.823 0.235 0.000 0.654 243 V HN 0.350 nan 8.190 nan 0.000 0.451 244 L N -0.074 121.201 121.223 0.086 0.000 2.017 244 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 244 L C 2.716 179.572 176.870 -0.023 0.000 1.073 244 L CA 1.699 56.583 54.840 0.073 0.000 0.745 244 L CB -0.784 41.322 42.059 0.079 0.000 0.894 244 L HN 0.360 nan 8.230 nan 0.000 0.432 245 A N -0.380 122.333 122.820 -0.177 0.000 1.898 245 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 245 A C 1.896 179.431 177.584 -0.082 0.000 1.181 245 A CA 1.735 53.664 52.037 -0.179 0.000 0.620 245 A CB -0.487 18.223 19.000 -0.484 0.000 0.819 245 A HN 0.338 nan 8.150 nan 0.000 0.442 246 D N -0.140 120.205 120.400 -0.093 0.000 2.218 246 D HA -0.082 4.558 4.640 -0.000 0.000 0.204 246 D C 1.548 177.851 176.300 0.005 0.000 0.976 246 D CA 0.856 54.841 54.000 -0.025 0.000 0.853 246 D CB -0.156 40.634 40.800 -0.017 0.000 0.939 246 D HN 0.441 nan 8.370 nan 0.000 0.481 247 L N -0.748 120.483 121.223 0.015 0.000 2.592 247 L HA 0.170 4.510 4.340 -0.000 0.000 0.227 247 L C 1.286 178.180 176.870 0.041 0.000 1.127 247 L CA 0.225 55.085 54.840 0.033 0.000 0.884 247 L CB 0.125 42.215 42.059 0.051 0.000 1.065 247 L HN 0.081 nan 8.230 nan 0.000 0.457 248 G N 0.810 109.632 108.800 0.038 0.000 2.176 248 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 248 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 248 G C 0.189 175.127 174.900 0.063 0.000 1.024 248 G CA 0.067 45.196 45.100 0.048 0.000 0.755 248 G HN 0.234 nan 8.290 nan 0.000 0.507 249 L N -1.419 119.850 121.223 0.077 0.000 2.475 249 L HA 0.503 4.843 4.340 -0.000 0.000 0.253 249 L C 1.733 178.642 176.870 0.065 0.000 1.198 249 L CA -0.248 54.659 54.840 0.111 0.000 0.814 249 L CB 0.668 42.839 42.059 0.187 0.000 1.134 249 L HN 0.088 nan 8.230 nan 0.000 0.478 250 K N -1.215 119.225 120.400 0.066 0.000 2.399 250 K HA 0.204 4.524 4.320 -0.000 0.000 0.196 250 K C -0.425 176.004 176.600 -0.286 0.000 1.103 250 K CA 0.029 56.268 56.287 -0.080 0.000 0.986 250 K CB 0.574 33.047 32.500 -0.044 0.000 0.952 250 K HN 0.455 nan 8.250 nan 0.000 0.541 251 H N -0.714 118.323 119.070 -0.056 0.000 2.690 251 H HA 0.556 5.112 4.556 -0.000 0.000 0.368 251 H C -1.388 173.864 175.328 -0.127 0.000 1.150 251 H CA -0.728 55.255 56.048 -0.108 0.000 1.174 251 H CB 2.129 31.891 29.762 0.000 0.000 1.684 251 H HN 0.087 nan 8.280 nan 0.000 0.538 252 A N 3.061 125.872 122.820 -0.016 0.000 2.356 252 A HA 0.494 4.814 4.320 -0.000 0.000 0.310 252 A C -0.718 176.824 177.584 -0.069 0.000 1.075 252 A CA -0.771 51.232 52.037 -0.057 0.000 0.746 252 A CB 0.915 19.892 19.000 -0.039 0.000 1.221 252 A HN 0.729 nan 8.150 nan 0.000 0.443 253 M N 3.444 122.994 119.600 -0.084 0.000 2.318 253 M HA 0.686 5.166 4.480 -0.000 0.000 0.347 253 M C -1.747 174.507 176.300 -0.076 0.000 1.175 253 M CA -0.312 54.960 55.300 -0.048 0.000 1.075 253 M CB 1.127 33.732 32.600 0.009 0.000 1.614 253 M HN 0.391 nan 8.290 nan 0.000 0.456 254 V N 3.626 123.478 119.914 -0.102 0.000 2.686 254 V HA 0.287 4.407 4.120 -0.000 0.000 0.306 254 V C -1.173 174.833 176.094 -0.147 0.000 1.065 254 V CA -0.948 61.275 62.300 -0.129 0.000 0.894 254 V CB 2.044 33.780 31.823 -0.145 0.000 1.004 254 V HN 0.770 nan 8.190 nan 0.000 0.424 255 D N 3.292 123.614 120.400 -0.130 0.000 2.416 255 D HA 0.117 4.757 4.640 -0.000 0.000 0.240 255 D C 1.281 177.475 176.300 -0.177 0.000 1.250 255 D CA 0.085 54.012 54.000 -0.121 0.000 0.967 255 D CB 1.476 42.214 40.800 -0.104 0.000 1.059 255 D HN 0.489 nan 8.370 nan 0.000 0.512 256 V N 0.671 120.411 119.914 -0.289 0.000 2.548 256 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 256 V C 1.906 177.786 176.094 -0.357 0.000 1.055 256 V CA 0.782 62.824 62.300 -0.431 0.000 1.065 256 V CB -0.598 30.700 31.823 -0.874 0.000 0.681 256 V HN 0.284 nan 8.190 nan 0.000 0.462 257 V N 0.388 120.166 119.914 -0.227 0.000 2.358 257 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 257 V C 2.474 178.525 176.094 -0.070 0.000 1.047 257 V CA 2.394 64.651 62.300 -0.072 0.000 1.035 257 V CB -0.439 31.435 31.823 0.084 0.000 0.658 257 V HN 0.449 nan 8.190 nan 0.000 0.452 258 I N -0.265 120.267 120.570 -0.063 0.000 2.353 258 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 258 I C 2.515 178.590 176.117 -0.070 0.000 1.119 258 I CA 1.480 62.755 61.300 -0.043 0.000 1.417 258 I CB -0.462 37.515 38.000 -0.037 0.000 1.078 258 I HN 0.269 nan 8.210 nan 0.000 0.421 259 T N 0.402 114.893 114.554 -0.105 0.000 2.759 259 T HA 0.019 4.369 4.350 -0.000 0.000 0.269 259 T C 0.940 175.585 174.700 -0.091 0.000 1.042 259 T CA 1.203 63.248 62.100 -0.092 0.000 1.140 259 T CB -0.533 68.271 68.868 -0.106 0.000 0.864 259 T HN 0.669 nan 8.240 nan 0.000 0.455 260 G N -0.571 108.122 108.800 -0.178 0.000 2.746 260 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.685 260 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.685 260 G C 0.166 174.964 174.900 -0.170 0.000 1.350 260 G CA -0.258 44.711 45.100 -0.218 0.000 0.837 260 G HN 0.402 nan 8.290 nan 0.000 0.564 261 W N 0.496 121.859 121.300 0.104 0.000 2.467 261 W HA 0.228 4.888 4.660 -0.000 0.000 0.275 261 W C 2.537 179.109 176.519 0.088 0.000 1.239 261 W CA 0.943 58.352 57.345 0.106 0.000 1.266 261 W CB -0.095 29.410 29.460 0.075 0.000 1.112 261 W HN 0.924 nan 8.180 nan 0.000 0.576 262 G N 0.367 109.318 108.800 0.252 0.000 2.448 262 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.219 262 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.219 262 G C 1.487 176.465 174.900 0.130 0.000 1.127 262 G CA 1.212 46.410 45.100 0.163 0.000 0.766 262 G HN 0.302 nan 8.290 nan 0.000 0.552 263 A N -0.946 121.950 122.820 0.126 0.000 2.358 263 A HA 0.505 4.825 4.320 -0.000 0.000 0.223 263 A C 1.844 179.529 177.584 0.168 0.000 1.218 263 A CA 0.042 52.160 52.037 0.134 0.000 0.942 263 A CB 0.062 19.119 19.000 0.096 0.000 1.005 263 A HN 0.221 nan 8.150 nan 0.000 0.514 264 L N 0.269 121.581 121.223 0.148 0.000 2.093 264 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 264 L C 2.277 179.240 176.870 0.154 0.000 1.085 264 L CA 1.790 56.705 54.840 0.125 0.000 0.755 264 L CB -0.575 41.559 42.059 0.125 0.000 0.904 264 L HN 0.448 nan 8.230 nan 0.000 0.435 265 R N -2.021 118.599 120.500 0.200 0.000 2.092 265 R HA -0.232 4.108 4.340 -0.000 0.000 0.231 265 R C 2.336 178.725 176.300 0.148 0.000 1.119 265 R CA 1.655 57.862 56.100 0.179 0.000 0.970 265 R CB -0.429 29.979 30.300 0.179 0.000 0.864 265 R HN 0.442 nan 8.270 nan 0.000 0.440 266 Y N 0.837 121.168 120.300 0.052 0.000 2.242 266 Y HA -0.172 4.378 4.550 -0.000 0.000 0.291 266 Y C 1.933 177.845 175.900 0.021 0.000 1.137 266 Y CA 1.216 59.332 58.100 0.027 0.000 1.181 266 Y CB -0.063 38.410 38.460 0.022 0.000 0.989 266 Y HN -0.018 nan 8.280 nan 0.000 0.527 267 I N 0.741 121.301 120.570 -0.017 0.000 2.252 267 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 267 I C 2.611 178.661 176.117 -0.112 0.000 1.102 267 I CA 1.388 62.625 61.300 -0.105 0.000 1.385 267 I CB -1.187 36.809 38.000 -0.007 0.000 1.064 267 I HN 0.295 nan 8.210 nan 0.000 0.414 268 R N 1.275 121.750 120.500 -0.041 0.000 2.081 268 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 268 R C 1.607 177.879 176.300 -0.046 0.000 1.131 268 R CA 1.756 57.847 56.100 -0.014 0.000 0.960 268 R CB -0.353 29.975 30.300 0.046 0.000 0.856 268 R HN 0.291 nan 8.270 nan 0.000 0.436 269 D N 0.866 121.214 120.400 -0.086 0.000 2.117 269 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 269 D C 1.906 178.086 176.300 -0.200 0.000 0.982 269 D CA 0.681 54.614 54.000 -0.112 0.000 0.828 269 D CB -0.281 40.466 40.800 -0.088 0.000 0.967 269 D HN 0.122 nan 8.370 nan 0.000 0.464 270 L N 1.150 122.170 121.223 -0.339 0.000 2.012 270 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 270 L C 2.167 178.913 176.870 -0.207 0.000 1.073 270 L CA 1.831 56.442 54.840 -0.382 0.000 0.748 270 L CB -0.981 40.794 42.059 -0.474 0.000 0.891 270 L HN -0.014 nan 8.230 nan 0.000 0.431 271 A N -0.831 121.950 122.820 -0.065 0.000 1.902 271 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 271 A C 2.442 180.072 177.584 0.076 0.000 1.181 271 A CA 1.912 53.989 52.037 0.067 0.000 0.623 271 A CB -1.137 17.884 19.000 0.036 0.000 0.818 271 A HN 0.560 nan 8.150 nan 0.000 0.443 272 A N -0.019 122.814 122.820 0.022 0.000 1.902 272 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 272 A C 1.787 179.369 177.584 -0.003 0.000 1.181 272 A CA 1.968 54.029 52.037 0.039 0.000 0.623 272 A CB -0.628 18.372 19.000 -0.001 0.000 0.818 272 A HN 0.446 nan 8.150 nan 0.000 0.443 273 D N -1.406 118.933 120.400 -0.103 0.000 2.144 273 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 273 D C 1.351 177.585 176.300 -0.110 0.000 0.984 273 D CA 1.175 55.079 54.000 -0.160 0.000 0.834 273 D CB -0.342 40.278 40.800 -0.300 0.000 0.955 273 D HN 0.571 nan 8.370 nan 0.000 0.465 274 Y N -0.010 120.297 120.300 0.011 0.000 2.583 274 Y HA 0.200 4.750 4.550 -0.000 0.000 0.293 274 Y C 1.836 177.772 175.900 0.060 0.000 1.157 274 Y CA 0.537 58.653 58.100 0.027 0.000 1.315 274 Y CB -0.168 38.302 38.460 0.017 0.000 1.021 274 Y HN 0.021 nan 8.280 nan 0.000 0.536 275 G N 0.576 109.509 108.800 0.222 0.000 2.182 275 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 275 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 275 G C -0.288 174.797 174.900 0.308 0.000 1.042 275 G CA -0.015 45.252 45.100 0.278 0.000 0.775 275 G HN 0.267 nan 8.290 nan 0.000 0.501 276 L N 0.372 121.723 121.223 0.213 0.000 2.282 276 L HA 0.738 5.078 4.340 -0.000 0.000 0.288 276 L C 0.955 177.739 176.870 -0.143 0.000 1.033 276 L CA -0.585 54.247 54.840 -0.013 0.000 0.807 276 L CB 1.736 43.807 42.059 0.021 0.000 1.209 276 L HN 0.325 nan 8.230 nan 0.000 0.423 277 A N 4.796 127.207 122.820 -0.682 0.000 2.407 277 A HA 0.590 4.910 4.320 -0.000 0.000 0.248 277 A C -0.281 177.131 177.584 -0.286 0.000 1.082 277 A CA -0.189 51.435 52.037 -0.688 0.000 0.785 277 A CB 0.097 18.355 19.000 -1.237 0.000 1.020 277 A HN 0.660 nan 8.150 nan 0.000 0.489 278 I N 1.677 122.177 120.570 -0.116 0.000 2.339 278 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 278 I C -0.197 175.857 176.117 -0.106 0.000 0.994 278 I CA -0.313 60.938 61.300 -0.081 0.000 1.191 278 I CB 1.326 39.289 38.000 -0.061 0.000 1.343 278 I HN 0.795 nan 8.210 nan 0.000 0.458 279 H N 4.903 123.808 119.070 -0.274 0.000 2.519 279 H HA 0.586 5.142 4.556 -0.000 0.000 0.316 279 H C -0.045 175.132 175.328 -0.252 0.000 1.065 279 H CA -0.408 55.393 56.048 -0.412 0.000 1.264 279 H CB 1.338 30.595 29.762 -0.841 0.000 1.413 279 H HN 0.678 nan 8.280 nan 0.000 0.465 280 G N 4.517 112.909 108.800 -0.680 0.000 2.370 280 G HA2 0.183 4.143 3.960 -0.000 0.000 0.317 280 G HA3 0.183 4.143 3.960 -0.000 0.000 0.317 280 G C -1.214 173.381 174.900 -0.509 0.000 1.162 280 G CA -0.445 44.356 45.100 -0.499 0.000 0.922 280 G HN 0.742 nan 8.290 nan 0.000 0.454 281 H N 2.435 121.233 119.070 -0.454 0.000 2.459 281 H HA 0.265 4.821 4.556 -0.000 0.000 0.332 281 H C 0.809 175.912 175.328 -0.376 0.000 1.094 281 H CA -0.629 55.135 56.048 -0.474 0.000 1.224 281 H CB 1.554 31.110 29.762 -0.344 0.000 1.449 281 H HN 0.657 nan 8.280 nan 0.000 0.484 282 R N 3.037 123.242 120.500 -0.493 0.000 2.426 282 R HA 0.403 4.743 4.340 -0.000 0.000 0.263 282 R C 0.363 176.688 176.300 0.042 0.000 0.961 282 R CA -0.326 55.641 56.100 -0.222 0.000 1.086 282 R CB 0.146 30.243 30.300 -0.337 0.000 1.186 282 R HN 0.367 nan 8.270 nan 0.000 0.537 283 A N 1.724 124.664 122.820 0.200 0.000 2.616 283 A HA 0.019 4.339 4.320 -0.000 0.000 0.234 283 A C 0.983 178.611 177.584 0.073 0.000 1.024 283 A CA 1.225 53.373 52.037 0.185 0.000 0.758 283 A CB -0.172 18.921 19.000 0.155 0.000 0.939 283 A HN 0.843 nan 8.150 nan 0.000 0.510 284 M N 0.176 119.773 119.600 -0.004 0.000 2.986 284 M HA -0.317 4.163 4.480 -0.000 0.000 0.204 284 M C 1.142 177.307 176.300 -0.224 0.000 0.599 284 M CA 2.108 57.373 55.300 -0.059 0.000 0.781 284 M CB -2.015 30.605 32.600 0.032 0.000 2.794 284 M HN 1.317 nan 8.290 nan 0.000 0.290 285 H N -0.042 118.864 119.070 -0.273 0.000 2.394 285 H HA 0.127 4.683 4.556 -0.000 0.000 0.297 285 H C 1.632 176.475 175.328 -0.808 0.000 1.113 285 H CA 2.269 57.929 56.048 -0.647 0.000 1.277 285 H CB -0.719 28.828 29.762 -0.359 0.000 1.370 285 H HN 0.545 nan 8.280 nan 0.000 0.506 286 A N 0.997 123.058 122.820 -1.264 0.000 2.216 286 A HA 0.204 4.524 4.320 -0.000 0.000 0.214 286 A C 2.537 179.859 177.584 -0.437 0.000 1.160 286 A CA 0.868 52.399 52.037 -0.843 0.000 0.725 286 A CB -1.015 17.562 19.000 -0.705 0.000 0.784 286 A HN 0.733 nan 8.150 nan 0.000 0.472 287 A N -0.575 122.013 122.820 -0.386 0.000 2.070 287 A HA 0.129 4.449 4.320 -0.000 0.000 0.220 287 A C 1.471 179.056 177.584 0.001 0.000 1.159 287 A CA 1.518 53.481 52.037 -0.123 0.000 0.656 287 A CB -0.578 18.431 19.000 0.015 0.000 0.800 287 A HN 1.168 nan 8.150 nan 0.000 0.453 288 F N -3.615 116.308 119.950 -0.046 0.000 2.925 288 F HA 0.212 4.739 4.527 -0.000 0.000 0.355 288 F C 1.404 177.189 175.800 -0.024 0.000 1.073 288 F CA 0.542 58.510 58.000 -0.052 0.000 1.127 288 F CB -0.417 38.522 39.000 -0.102 0.000 1.123 288 F HN 0.017 nan 8.300 nan 0.000 0.551 289 T N -2.584 111.833 114.554 -0.227 0.000 3.060 289 T HA 0.180 4.530 4.350 -0.000 0.000 0.249 289 T C 1.742 176.437 174.700 -0.009 0.000 1.079 289 T CA 0.485 62.569 62.100 -0.027 0.000 1.013 289 T CB -0.070 68.822 68.868 0.041 0.000 0.975 289 T HN 0.379 nan 8.240 nan 0.000 0.518 290 R N 1.380 121.847 120.500 -0.053 0.000 2.100 290 R HA 0.141 4.481 4.340 -0.000 0.000 0.220 290 R C 0.639 176.942 176.300 0.005 0.000 1.091 290 R CA 0.305 56.385 56.100 -0.032 0.000 0.986 290 R CB -0.109 30.152 30.300 -0.066 0.000 0.888 290 R HN 0.249 nan 8.270 nan 0.000 0.444 291 N N 1.688 120.414 118.700 0.044 0.000 2.405 291 N HA 0.024 4.764 4.740 -0.000 0.000 0.260 291 N C -1.947 173.597 175.510 0.056 0.000 1.152 291 N CA -1.875 51.228 53.050 0.089 0.000 0.948 291 N CB 1.588 40.175 38.487 0.167 0.000 1.111 291 N HN 0.063 nan 8.380 nan 0.000 0.485 292 P HA -0.084 nan 4.420 nan 0.000 0.228 292 P C 0.120 177.256 177.300 -0.273 0.000 1.151 292 P CA 1.200 64.165 63.100 -0.225 0.000 0.770 292 P CB 0.028 31.493 31.700 -0.391 0.000 0.786 293 Y N -2.223 118.163 120.300 0.143 0.000 2.449 293 Y HA 0.288 4.838 4.550 -0.000 0.000 0.254 293 Y C 0.661 176.732 175.900 0.285 0.000 1.140 293 Y CA -0.065 58.149 58.100 0.190 0.000 1.272 293 Y CB 0.079 38.634 38.460 0.159 0.000 1.114 293 Y HN 0.034 nan 8.280 nan 0.000 0.525 294 H N -0.960 118.254 119.070 0.240 0.000 3.137 294 H HA 0.540 5.096 4.556 -0.000 0.000 0.336 294 H C 0.013 175.436 175.328 0.158 0.000 1.055 294 H CA -0.193 55.993 56.048 0.230 0.000 1.349 294 H CB 0.972 30.855 29.762 0.202 0.000 1.939 294 H HN 0.237 nan 8.280 nan 0.000 0.487 295 G N 2.666 111.294 108.800 -0.286 0.000 2.255 295 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.216 295 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.216 295 G C -1.483 173.387 174.900 -0.050 0.000 1.307 295 G CA -0.341 44.564 45.100 -0.325 0.000 1.162 295 G HN 0.630 nan 8.290 nan 0.000 0.494 296 I N 1.200 121.846 120.570 0.126 0.000 2.466 296 I HA 0.509 4.678 4.170 -0.000 0.000 0.289 296 I C 0.622 176.885 176.117 0.244 0.000 1.026 296 I CA -0.688 60.752 61.300 0.234 0.000 1.078 296 I CB 1.948 40.093 38.000 0.242 0.000 1.249 296 I HN 0.586 nan 8.210 nan 0.000 0.429 297 S N 4.410 120.212 115.700 0.171 0.000 2.572 297 S HA 0.083 4.553 4.470 -0.000 0.000 0.279 297 S C 0.996 175.687 174.600 0.152 0.000 1.341 297 S CA -0.421 57.861 58.200 0.136 0.000 1.043 297 S CB 0.719 63.990 63.200 0.119 0.000 0.887 297 S HN 0.644 nan 8.310 nan 0.000 0.516 298 M N 5.098 124.764 119.600 0.111 0.000 2.358 298 M HA 0.038 4.518 4.480 -0.000 0.000 0.264 298 M C 1.180 177.505 176.300 0.042 0.000 1.064 298 M CA 1.495 56.829 55.300 0.057 0.000 1.093 298 M CB -0.841 31.749 32.600 -0.016 0.000 1.401 298 M HN 0.838 nan 8.290 nan 0.000 0.440 299 F N -0.675 119.234 119.950 -0.069 0.000 2.134 299 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 299 F C 1.789 177.509 175.800 -0.134 0.000 1.097 299 F CA 1.729 59.648 58.000 -0.134 0.000 1.264 299 F CB -0.320 38.594 39.000 -0.144 0.000 1.001 299 F HN -0.022 nan 8.300 nan 0.000 0.479 300 V N -0.048 119.922 119.914 0.095 0.000 2.307 300 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 300 V C 2.348 178.350 176.094 -0.153 0.000 1.045 300 V CA 1.445 63.714 62.300 -0.051 0.000 1.024 300 V CB -0.771 31.050 31.823 -0.004 0.000 0.651 300 V HN 0.251 nan 8.190 nan 0.000 0.449 301 L N 0.583 121.771 121.223 -0.059 0.000 2.013 301 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 301 L C 2.617 179.368 176.870 -0.198 0.000 1.073 301 L CA 2.422 57.186 54.840 -0.127 0.000 0.753 301 L CB -1.439 40.673 42.059 0.087 0.000 0.890 301 L HN 0.322 nan 8.230 nan 0.000 0.432 302 A N -0.887 121.844 122.820 -0.149 0.000 1.877 302 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 302 A C 2.454 179.899 177.584 -0.233 0.000 1.186 302 A CA 2.039 53.977 52.037 -0.164 0.000 0.620 302 A CB -0.540 18.295 19.000 -0.274 0.000 0.822 302 A HN 0.418 nan 8.150 nan 0.000 0.443 303 K N -0.257 119.930 120.400 -0.354 0.000 2.057 303 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 303 K C 1.921 178.370 176.600 -0.251 0.000 1.049 303 K CA 1.473 57.582 56.287 -0.297 0.000 0.931 303 K CB -0.323 31.951 32.500 -0.376 0.000 0.714 303 K HN 0.486 nan 8.250 nan 0.000 0.440 304 L N -0.048 120.991 121.223 -0.307 0.000 2.027 304 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 304 L C 2.438 179.237 176.870 -0.118 0.000 1.074 304 L CA 1.120 55.783 54.840 -0.295 0.000 0.745 304 L CB -0.655 41.207 42.059 -0.328 0.000 0.898 304 L HN 0.183 nan 8.230 nan 0.000 0.433 305 Y N 0.072 120.399 120.300 0.045 0.000 2.224 305 Y HA -0.222 4.328 4.550 -0.000 0.000 0.289 305 Y C 2.805 178.678 175.900 -0.044 0.000 1.146 305 Y CA 1.108 59.219 58.100 0.018 0.000 1.182 305 Y CB -0.715 37.722 38.460 -0.037 0.000 0.983 305 Y HN 0.128 nan 8.280 nan 0.000 0.524 306 R N 0.460 120.983 120.500 0.038 0.000 2.073 306 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 306 R C 2.077 178.364 176.300 -0.023 0.000 1.134 306 R CA 1.468 57.547 56.100 -0.036 0.000 0.952 306 R CB -0.554 29.658 30.300 -0.147 0.000 0.850 306 R HN 0.327 nan 8.270 nan 0.000 0.433 307 L N 0.671 121.834 121.223 -0.099 0.000 1.990 307 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 307 L C 2.604 179.463 176.870 -0.019 0.000 1.072 307 L CA 1.596 56.302 54.840 -0.223 0.000 0.755 307 L CB -0.522 41.034 42.059 -0.838 0.000 0.889 307 L HN 0.312 nan 8.230 nan 0.000 0.432 308 I N -0.495 120.113 120.570 0.063 0.000 2.208 308 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 308 I C 1.413 177.651 176.117 0.200 0.000 1.097 308 I CA 1.440 62.909 61.300 0.282 0.000 1.363 308 I CB -0.471 37.724 38.000 0.324 0.000 1.051 308 I HN 0.570 nan 8.210 nan 0.000 0.413 309 G N 0.843 109.722 108.800 0.132 0.000 2.188 309 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.112 309 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.112 309 G C -0.082 174.855 174.900 0.062 0.000 1.048 309 G CA -0.768 44.387 45.100 0.092 0.000 0.720 309 G HN 0.050 nan 8.290 nan 0.000 0.487 310 I N 1.882 122.479 120.570 0.045 0.000 2.505 310 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 310 I C 1.085 177.191 176.117 -0.018 0.000 1.104 310 I CA -0.464 60.824 61.300 -0.020 0.000 1.387 310 I CB 0.475 38.427 38.000 -0.080 0.000 1.404 310 I HN 0.150 nan 8.210 nan 0.000 0.528 311 D N 4.962 125.358 120.400 -0.008 0.000 2.183 311 D HA -0.083 4.557 4.640 -0.000 0.000 0.203 311 D C 0.358 176.682 176.300 0.039 0.000 0.969 311 D CA 1.204 55.226 54.000 0.038 0.000 0.842 311 D CB 0.550 41.393 40.800 0.072 0.000 0.957 311 D HN 0.619 nan 8.370 nan 0.000 0.484 312 Q N -0.151 119.619 119.800 -0.050 0.000 2.359 312 Q HA 0.621 4.961 4.340 -0.000 0.000 0.274 312 Q C -1.456 174.403 176.000 -0.235 0.000 1.074 312 Q CA -0.672 55.092 55.803 -0.065 0.000 0.810 312 Q CB 3.169 31.880 28.738 -0.045 0.000 1.342 312 Q HN -0.070 nan 8.270 nan 0.000 0.427 313 L N 0.930 122.045 121.223 -0.179 0.000 2.526 313 L HA 0.352 4.692 4.340 -0.000 0.000 0.263 313 L C -1.362 175.430 176.870 -0.130 0.000 0.943 313 L CA -0.184 54.540 54.840 -0.193 0.000 0.859 313 L CB 1.846 43.824 42.059 -0.134 0.000 1.313 313 L HN 0.702 nan 8.230 nan 0.000 0.406 314 H N 3.894 122.790 119.070 -0.291 0.000 2.848 314 H HA 0.281 4.837 4.556 -0.000 0.000 0.341 314 H C 0.554 175.756 175.328 -0.209 0.000 1.060 314 H CA 0.698 56.610 56.048 -0.226 0.000 1.444 314 H CB 1.604 31.179 29.762 -0.312 0.000 1.446 314 H HN 0.614 nan 8.280 nan 0.000 0.583 315 V N -0.094 119.777 119.914 -0.072 0.000 3.398 315 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 315 V C 0.830 176.887 176.094 -0.063 0.000 1.496 315 V CA 0.370 62.619 62.300 -0.086 0.000 1.044 315 V CB 0.394 32.173 31.823 -0.073 0.000 0.880 315 V HN 1.083 nan 8.190 nan 0.000 0.443 316 G N 1.366 110.142 108.800 -0.040 0.000 2.498 316 G HA2 0.101 4.061 3.960 -0.000 0.000 0.651 316 G HA3 0.101 4.061 3.960 -0.000 0.000 0.651 316 G C 0.035 174.926 174.900 -0.015 0.000 1.284 316 G CA 0.242 45.334 45.100 -0.014 0.000 0.950 316 G HN 1.429 nan 8.290 nan 0.000 0.511 317 T N -3.000 111.548 114.554 -0.009 0.000 3.374 317 T HA 0.698 5.048 4.350 -0.000 0.000 0.267 317 T C 1.198 175.888 174.700 -0.016 0.000 0.996 317 T CA 1.399 63.489 62.100 -0.018 0.000 0.977 317 T CB 0.357 69.210 68.868 -0.025 0.000 1.149 317 T HN 2.634 nan 8.240 nan 0.000 0.517 318 A N 0.215 123.030 122.820 -0.009 0.000 2.665 318 A HA 0.091 4.411 4.320 -0.000 0.000 0.301 318 A C 1.968 179.549 177.584 -0.004 0.000 1.509 318 A CA 1.103 53.138 52.037 -0.004 0.000 0.789 318 A CB -2.135 16.862 19.000 -0.004 0.000 1.024 318 A HN 2.364 nan 8.150 nan 0.000 0.460 319 G N -3.038 105.760 108.800 -0.004 0.000 2.205 319 G HA2 0.032 3.992 3.960 -0.000 0.000 0.261 319 G HA3 0.032 3.992 3.960 -0.000 0.000 0.261 319 G C 1.375 176.271 174.900 -0.006 0.000 0.980 319 G CA 1.316 46.416 45.100 -0.001 0.000 0.632 319 G HN 2.288 nan 8.290 nan 0.000 0.533 320 A N 0.083 122.891 122.820 -0.020 0.000 2.021 320 A HA 0.608 4.928 4.320 -0.000 0.000 0.216 320 A C 1.785 179.339 177.584 -0.049 0.000 1.163 320 A CA 2.058 54.071 52.037 -0.040 0.000 0.676 320 A CB -0.240 18.719 19.000 -0.069 0.000 0.818 320 A HN 1.746 nan 8.150 nan 0.000 0.453 321 G N -0.863 107.916 108.800 -0.035 0.000 2.642 321 G HA2 0.409 4.368 3.960 -0.000 0.000 0.291 321 G HA3 0.409 4.368 3.960 -0.000 0.000 0.291 321 G C 0.648 175.544 174.900 -0.006 0.000 1.345 321 G CA 0.117 45.198 45.100 -0.032 0.000 1.043 321 G HN 0.327 nan 8.290 nan 0.000 0.528 322 K N -1.367 119.033 120.400 0.001 0.000 2.366 322 K HA 0.127 4.447 4.320 -0.000 0.000 0.198 322 K C 0.162 176.771 176.600 0.014 0.000 1.044 322 K CA 0.270 56.564 56.287 0.011 0.000 0.973 322 K CB -0.076 32.432 32.500 0.013 0.000 0.767 322 K HN 0.084 nan 8.250 nan 0.000 0.475 323 L N 2.234 123.467 121.223 0.017 0.000 2.344 323 L HA 0.298 4.638 4.340 -0.000 0.000 0.272 323 L C 0.295 177.175 176.870 0.018 0.000 1.035 323 L CA -0.664 54.189 54.840 0.020 0.000 0.807 323 L CB 1.277 43.359 42.059 0.037 0.000 1.237 323 L HN 0.189 nan 8.230 nan 0.000 0.442 324 E N 1.347 121.555 120.200 0.013 0.000 2.376 324 E HA 0.417 4.767 4.350 -0.000 0.000 0.266 324 E C -0.297 176.315 176.600 0.020 0.000 1.009 324 E CA 0.168 56.575 56.400 0.011 0.000 0.902 324 E CB 0.973 30.674 29.700 0.001 0.000 0.972 324 E HN 0.741 nan 8.360 nan 0.000 0.439 325 G N 4.630 113.438 108.800 0.013 0.000 1.853 325 G HA2 0.018 3.978 3.960 -0.000 0.000 0.225 325 G HA3 0.018 3.978 3.960 -0.000 0.000 0.225 325 G C -0.832 174.071 174.900 0.004 0.000 1.960 325 G CA -0.722 44.385 45.100 0.011 0.000 0.909 325 G HN 0.347 nan 8.290 nan 0.000 0.599 326 E N 1.244 121.443 120.200 -0.001 0.000 2.349 326 E HA 0.289 4.639 4.350 -0.000 0.000 0.265 326 E C 1.533 178.135 176.600 0.003 0.000 1.064 326 E CA -0.756 55.644 56.400 0.000 0.000 0.886 326 E CB 1.691 31.389 29.700 -0.002 0.000 1.036 326 E HN 0.596 nan 8.360 nan 0.000 0.413 327 R N 1.473 121.977 120.500 0.007 0.000 2.134 327 R HA -0.232 4.108 4.340 -0.000 0.000 0.248 327 R C 1.124 177.435 176.300 0.019 0.000 1.143 327 R CA 2.423 58.530 56.100 0.011 0.000 0.957 327 R CB 0.007 30.315 30.300 0.013 0.000 0.867 327 R HN 0.526 nan 8.270 nan 0.000 0.441 328 D N 0.207 120.620 120.400 0.020 0.000 2.092 328 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 328 D C 2.065 178.387 176.300 0.037 0.000 0.994 328 D CA 1.514 55.534 54.000 0.033 0.000 0.828 328 D CB -0.468 40.350 40.800 0.029 0.000 0.963 328 D HN 0.384 nan 8.370 nan 0.000 0.450 329 I N 1.249 121.827 120.570 0.013 0.000 2.179 329 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 329 I C 2.440 178.573 176.117 0.027 0.000 1.088 329 I CA 1.324 62.633 61.300 0.013 0.000 1.357 329 I CB -0.686 37.306 38.000 -0.015 0.000 1.051 329 I HN 0.006 nan 8.210 nan 0.000 0.409 330 T N 1.627 116.189 114.554 0.014 0.000 2.665 330 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 330 T C 1.939 176.649 174.700 0.016 0.000 1.035 330 T CA 1.566 63.669 62.100 0.005 0.000 1.151 330 T CB -0.443 68.424 68.868 -0.001 0.000 0.862 330 T HN 0.239 nan 8.240 nan 0.000 0.438 331 I N 1.076 121.665 120.570 0.031 0.000 2.151 331 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 331 I C 2.909 179.070 176.117 0.073 0.000 1.080 331 I CA 1.305 62.633 61.300 0.047 0.000 1.339 331 I CB -0.452 37.582 38.000 0.057 0.000 1.039 331 I HN 0.206 nan 8.210 nan 0.000 0.409 332 Q N 0.454 120.313 119.800 0.099 0.000 2.079 332 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 332 Q C 1.985 178.040 176.000 0.092 0.000 0.974 332 Q CA 1.283 57.181 55.803 0.158 0.000 0.840 332 Q CB -0.734 28.065 28.738 0.101 0.000 0.898 332 Q HN 0.535 nan 8.270 nan 0.000 0.430 333 N N 0.975 119.695 118.700 0.034 0.000 2.094 333 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 333 N C 1.637 177.064 175.510 -0.138 0.000 1.023 333 N CA 1.652 54.647 53.050 -0.091 0.000 0.857 333 N CB -0.330 38.117 38.487 -0.065 0.000 1.013 333 N HN 0.292 nan 8.380 nan 0.000 0.426 334 A N 1.291 124.073 122.820 -0.064 0.000 1.897 334 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 334 A C 2.251 179.794 177.584 -0.069 0.000 1.181 334 A CA 0.938 52.938 52.037 -0.061 0.000 0.620 334 A CB -0.334 18.655 19.000 -0.018 0.000 0.821 334 A HN 0.202 nan 8.150 nan 0.000 0.443 335 R N -1.140 119.358 120.500 -0.004 0.000 2.091 335 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 335 R C 1.847 178.115 176.300 -0.054 0.000 1.136 335 R CA 1.517 57.656 56.100 0.064 0.000 0.959 335 R CB -0.483 29.988 30.300 0.285 0.000 0.856 335 R HN 0.486 nan 8.270 nan 0.000 0.437 336 I N 0.885 121.297 120.570 -0.264 0.000 2.830 336 I HA -0.140 4.030 4.170 -0.000 0.000 0.263 336 I C 1.705 177.517 176.117 -0.509 0.000 1.230 336 I CA 1.073 62.067 61.300 -0.511 0.000 1.480 336 I CB 0.033 37.385 38.000 -1.079 0.000 1.095 336 I HN 0.115 nan 8.210 nan 0.000 0.455 337 L N -0.869 120.125 121.223 -0.382 0.000 2.209 337 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 337 L C 2.502 179.152 176.870 -0.367 0.000 1.094 337 L CA 0.790 55.418 54.840 -0.352 0.000 0.790 337 L CB -0.344 41.583 42.059 -0.220 0.000 0.932 337 L HN 0.089 nan 8.230 nan 0.000 0.447 338 R N -0.359 119.967 120.500 -0.289 0.000 2.103 338 R HA 0.094 4.434 4.340 -0.000 0.000 0.212 338 R C 0.357 176.522 176.300 -0.225 0.000 1.107 338 R CA 0.055 56.013 56.100 -0.236 0.000 1.025 338 R CB 0.171 30.378 30.300 -0.154 0.000 0.929 338 R HN 0.298 nan 8.270 nan 0.000 0.456 339 E N 0.792 120.892 120.200 -0.166 0.000 2.398 339 E HA -0.022 4.328 4.350 -0.000 0.000 0.263 339 E C 0.653 177.215 176.600 -0.063 0.000 1.046 339 E CA 0.069 56.441 56.400 -0.046 0.000 0.908 339 E CB 1.089 30.856 29.700 0.112 0.000 0.963 339 E HN 0.176 nan 8.360 nan 0.000 0.431 340 S N 1.254 116.980 115.700 0.043 0.000 2.486 340 S HA -0.068 4.402 4.470 -0.000 0.000 0.220 340 S C 0.538 175.270 174.600 0.220 0.000 1.011 340 S CA 0.260 58.520 58.200 0.101 0.000 0.921 340 S CB 0.051 63.283 63.200 0.053 0.000 0.785 340 S HN 0.651 nan 8.310 nan 0.000 0.517 341 H N -0.042 119.106 119.070 0.130 0.000 2.761 341 H HA 0.363 4.919 4.556 -0.000 0.000 0.263 341 H C -1.588 173.847 175.328 0.178 0.000 1.292 341 H CA -1.041 55.081 56.048 0.123 0.000 1.540 341 H CB 0.348 30.124 29.762 0.023 0.000 1.569 341 H HN 0.352 nan 8.280 nan 0.000 0.510 342 Y N 4.503 125.018 120.300 0.359 0.000 2.377 342 Y HA 0.252 4.802 4.550 -0.000 0.000 0.330 342 Y C -0.801 175.276 175.900 0.295 0.000 1.108 342 Y CA -0.034 58.241 58.100 0.292 0.000 1.308 342 Y CB 0.431 39.081 38.460 0.317 0.000 1.216 342 Y HN 0.423 nan 8.280 nan 0.000 0.518 343 K N 8.926 129.075 120.400 -0.417 0.000 2.502 343 K HA 0.331 4.651 4.320 -0.000 0.000 0.254 343 K C -2.814 173.432 176.600 -0.590 0.000 0.947 343 K CA -1.984 54.109 56.287 -0.323 0.000 0.834 343 K CB 1.759 34.159 32.500 -0.167 0.000 1.112 343 K HN 0.478 nan 8.250 nan 0.000 0.427 344 P HA 0.066 nan 4.420 nan 0.000 0.275 344 P C -0.716 176.518 177.300 -0.110 0.000 1.228 344 P CA -0.327 62.648 63.100 -0.208 0.000 0.786 344 P CB 0.636 32.383 31.700 0.078 0.000 0.927 345 D N 1.183 121.549 120.400 -0.057 0.000 2.419 345 D HA 0.037 4.677 4.640 -0.000 0.000 0.236 345 D C 1.836 178.117 176.300 -0.032 0.000 1.165 345 D CA 0.388 54.367 54.000 -0.035 0.000 0.882 345 D CB 0.214 41.013 40.800 -0.003 0.000 1.201 345 D HN 0.536 nan 8.370 nan 0.000 0.443 346 E N 2.154 122.332 120.200 -0.036 0.000 2.171 346 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 346 E C 1.235 177.805 176.600 -0.050 0.000 0.997 346 E CA 1.705 58.082 56.400 -0.039 0.000 0.810 346 E CB -0.864 28.817 29.700 -0.031 0.000 0.738 346 E HN 0.618 nan 8.360 nan 0.000 0.467 347 N N 0.464 119.140 118.700 -0.040 0.000 2.467 347 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 347 N C -0.001 175.460 175.510 -0.082 0.000 1.106 347 N CA 0.758 53.776 53.050 -0.054 0.000 0.892 347 N CB 0.005 38.478 38.487 -0.025 0.000 0.969 347 N HN 0.318 nan 8.380 nan 0.000 0.454 348 D N 1.421 121.787 120.400 -0.056 0.000 2.359 348 D HA 0.017 4.657 4.640 -0.000 0.000 0.250 348 D C 1.203 177.377 176.300 -0.210 0.000 1.264 348 D CA -0.320 53.651 54.000 -0.047 0.000 0.911 348 D CB 1.141 41.990 40.800 0.081 0.000 1.056 348 D HN 0.057 nan 8.370 nan 0.000 0.499 349 V N 1.856 121.493 119.914 -0.460 0.000 3.649 349 V HA 0.162 4.282 4.120 -0.000 0.000 0.275 349 V C 1.034 176.691 176.094 -0.729 0.000 1.281 349 V CA 0.358 62.256 62.300 -0.669 0.000 1.143 349 V CB -1.005 30.255 31.823 -0.938 0.000 0.892 349 V HN 0.274 nan 8.190 nan 0.000 0.441 350 F N -0.103 119.572 119.950 -0.459 0.000 2.559 350 F HA 0.426 4.953 4.527 -0.000 0.000 0.286 350 F C 1.359 176.715 175.800 -0.740 0.000 1.108 350 F CA -0.164 57.422 58.000 -0.689 0.000 1.436 350 F CB 0.053 38.414 39.000 -1.065 0.000 1.130 350 F HN 0.269 nan 8.300 nan 0.000 0.584 351 H N 0.372 119.415 119.070 -0.045 0.000 2.622 351 H HA 0.582 5.138 4.556 -0.000 0.000 0.363 351 H C -0.510 174.875 175.328 0.095 0.000 1.151 351 H CA -0.856 55.134 56.048 -0.096 0.000 1.184 351 H CB 1.921 31.492 29.762 -0.318 0.000 1.643 351 H HN -0.098 nan 8.280 nan 0.000 0.531 352 L N 0.617 122.016 121.223 0.295 0.000 2.334 352 L HA 0.271 4.611 4.340 -0.000 0.000 0.270 352 L C 0.841 177.944 176.870 0.388 0.000 1.018 352 L CA -0.867 54.123 54.840 0.250 0.000 0.811 352 L CB 1.538 43.704 42.059 0.177 0.000 1.271 352 L HN 0.576 nan 8.230 nan 0.000 0.443 353 E N 1.623 121.982 120.200 0.265 0.000 2.414 353 E HA 0.010 4.360 4.350 -0.000 0.000 0.263 353 E C -0.917 175.907 176.600 0.373 0.000 1.000 353 E CA -0.041 56.542 56.400 0.305 0.000 0.914 353 E CB 0.730 30.546 29.700 0.193 0.000 0.948 353 E HN 0.393 nan 8.360 nan 0.000 0.444 354 Q N 3.510 123.521 119.800 0.352 0.000 2.275 354 Q HA 0.251 4.591 4.340 -0.000 0.000 0.258 354 Q C -1.768 174.161 176.000 -0.118 0.000 0.960 354 Q CA -0.583 55.288 55.803 0.115 0.000 0.801 354 Q CB 1.213 29.934 28.738 -0.028 0.000 1.302 354 Q HN 0.365 nan 8.270 nan 0.000 0.433 355 K N 3.291 123.493 120.400 -0.330 0.000 2.174 355 K HA 0.321 4.641 4.320 -0.000 0.000 0.275 355 K C -0.317 175.997 176.600 -0.476 0.000 1.015 355 K CA -0.168 55.795 56.287 -0.539 0.000 0.933 355 K CB 0.728 32.685 32.500 -0.905 0.000 1.025 355 K HN 0.608 nan 8.250 nan 0.000 0.463 356 F N 1.098 120.897 119.950 -0.251 0.000 2.720 356 F HA 0.091 4.618 4.527 -0.000 0.000 0.301 356 F C 0.104 175.958 175.800 0.089 0.000 1.103 356 F CA -0.146 57.831 58.000 -0.038 0.000 1.291 356 F CB 0.010 38.982 39.000 -0.047 0.000 1.086 356 F HN 0.644 nan 8.300 nan 0.000 0.592 357 Y N -0.750 119.617 120.300 0.111 0.000 2.877 357 Y HA -0.461 4.089 4.550 -0.000 0.000 0.467 357 Y C 1.956 177.901 175.900 0.075 0.000 1.185 357 Y CA 0.929 59.067 58.100 0.064 0.000 2.565 357 Y CB -1.867 36.608 38.460 0.026 0.000 1.217 357 Y HN -0.017 nan 8.280 nan 0.000 0.629 358 S N 0.802 116.657 115.700 0.257 0.000 2.614 358 S HA 0.331 4.801 4.470 -0.000 0.000 0.230 358 S C 0.022 174.693 174.600 0.118 0.000 0.952 358 S CA -0.193 58.091 58.200 0.140 0.000 0.949 358 S CB -0.342 62.918 63.200 0.100 0.000 0.786 358 S HN 0.307 nan 8.310 nan 0.000 0.478 359 I N 3.181 123.849 120.570 0.164 0.000 2.379 359 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 359 I C 0.696 176.839 176.117 0.042 0.000 1.063 359 I CA -0.090 61.290 61.300 0.132 0.000 1.351 359 I CB 0.278 38.420 38.000 0.238 0.000 1.410 359 I HN 0.226 nan 8.210 nan 0.000 0.505 360 K N 4.073 124.475 120.400 0.003 0.000 2.230 360 K HA 0.393 4.713 4.320 -0.000 0.000 0.253 360 K C 0.316 176.849 176.600 -0.113 0.000 1.008 360 K CA -0.476 55.785 56.287 -0.044 0.000 0.910 360 K CB 0.664 33.145 32.500 -0.032 0.000 0.994 360 K HN 0.711 nan 8.250 nan 0.000 0.495 361 A N 0.832 123.565 122.820 -0.145 0.000 2.407 361 A HA 0.454 4.774 4.320 -0.000 0.000 0.248 361 A C -0.304 177.171 177.584 -0.182 0.000 1.082 361 A CA -0.196 51.715 52.037 -0.211 0.000 0.785 361 A CB 0.370 19.237 19.000 -0.222 0.000 1.020 361 A HN 0.701 nan 8.150 nan 0.000 0.489 362 A N 1.000 123.704 122.820 -0.192 0.000 2.325 362 A HA 0.681 5.001 4.320 -0.000 0.000 0.333 362 A C -0.742 176.782 177.584 -0.101 0.000 1.155 362 A CA -0.498 51.471 52.037 -0.113 0.000 0.814 362 A CB 0.388 19.331 19.000 -0.095 0.000 1.206 362 A HN 0.700 nan 8.150 nan 0.000 0.482 363 F N 2.649 122.553 119.950 -0.076 0.000 2.466 363 F HA 0.339 4.866 4.527 -0.000 0.000 0.363 363 F C -1.937 173.807 175.800 -0.094 0.000 1.109 363 F CA -1.905 56.054 58.000 -0.067 0.000 1.161 363 F CB 0.821 39.796 39.000 -0.042 0.000 1.117 363 F HN 0.254 nan 8.300 nan 0.000 0.539 364 P HA 0.113 nan 4.420 nan 0.000 0.271 364 P C -0.738 176.581 177.300 0.032 0.000 1.216 364 P CA -0.055 63.071 63.100 0.044 0.000 0.771 364 P CB 0.657 32.366 31.700 0.016 0.000 0.864 365 T N 1.786 116.283 114.554 -0.096 0.000 2.786 365 T HA 0.371 4.721 4.350 -0.000 0.000 0.283 365 T C -0.305 174.250 174.700 -0.242 0.000 0.992 365 T CA -0.353 61.621 62.100 -0.211 0.000 0.954 365 T CB 0.628 69.256 68.868 -0.400 0.000 0.934 365 T HN 0.164 nan 8.240 nan 0.000 0.440 366 S N 2.629 118.246 115.700 -0.138 0.000 2.437 366 S HA 0.772 5.242 4.470 -0.000 0.000 0.305 366 S C -0.570 173.996 174.600 -0.057 0.000 1.109 366 S CA -0.467 57.684 58.200 -0.082 0.000 1.099 366 S CB 0.617 63.793 63.200 -0.039 0.000 1.004 366 S HN 0.816 nan 8.310 nan 0.000 0.475 367 S N 3.163 118.854 115.700 -0.016 0.000 2.565 367 S HA 0.716 5.186 4.470 -0.000 0.000 0.274 367 S C -0.634 174.006 174.600 0.066 0.000 1.144 367 S CA 0.253 58.480 58.200 0.045 0.000 0.849 367 S CB 0.868 64.137 63.200 0.115 0.000 1.103 367 S HN 2.113 nan 8.310 nan 0.000 0.455 368 G N 1.042 109.874 108.800 0.055 0.000 3.435 368 G HA2 0.454 4.414 3.960 -0.000 0.000 0.683 368 G HA3 0.454 4.414 3.960 -0.000 0.000 0.683 368 G C 0.999 175.899 174.900 0.000 0.000 1.189 368 G CA 0.501 45.629 45.100 0.046 0.000 1.069 368 G HN 2.372 nan 8.290 nan 0.000 0.508 369 G N -1.649 107.144 108.800 -0.012 0.000 2.258 369 G HA2 0.235 4.195 3.960 -0.000 0.000 0.274 369 G HA3 0.235 4.195 3.960 -0.000 0.000 0.274 369 G C 1.010 175.860 174.900 -0.084 0.000 1.021 369 G CA 1.569 46.647 45.100 -0.037 0.000 0.798 369 G HN 2.422 nan 8.290 nan 0.000 0.507 370 L N -0.534 120.620 121.223 -0.115 0.000 2.343 370 L HA 1.005 5.345 4.340 -0.000 0.000 0.275 370 L C 0.407 177.128 176.870 -0.249 0.000 1.056 370 L CA -0.105 54.603 54.840 -0.220 0.000 0.804 370 L CB 0.479 42.452 42.059 -0.143 0.000 1.203 370 L HN 1.146 nan 8.230 nan 0.000 0.440 371 H N -0.511 118.393 119.070 -0.276 0.000 2.966 371 H HA 0.664 5.220 4.556 -0.000 0.000 0.330 371 H C -2.634 172.581 175.328 -0.188 0.000 1.292 371 H CA -1.830 54.010 56.048 -0.348 0.000 1.127 371 H CB 0.518 29.852 29.762 -0.714 0.000 1.863 371 H HN 0.218 nan 8.280 nan 0.000 0.543 372 P HA -0.028 nan 4.420 nan 0.000 0.222 372 P C 1.381 178.656 177.300 -0.041 0.000 1.147 372 P CA 1.980 65.073 63.100 -0.011 0.000 0.790 372 P CB -0.108 31.629 31.700 0.061 0.000 0.780 373 G N 0.042 108.911 108.800 0.115 0.000 2.650 373 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.214 373 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.214 373 G C 0.795 175.525 174.900 -0.283 0.000 1.136 373 G CA 0.286 45.312 45.100 -0.123 0.000 0.789 373 G HN 0.378 nan 8.290 nan 0.000 0.536 374 N N -0.227 118.204 118.700 -0.448 0.000 2.466 374 N HA 0.087 4.827 4.740 -0.000 0.000 0.272 374 N C 0.849 176.216 175.510 -0.239 0.000 1.455 374 N CA -0.473 52.379 53.050 -0.331 0.000 0.875 374 N CB -0.654 37.574 38.487 -0.431 0.000 1.372 374 N HN 0.403 nan 8.380 nan 0.000 0.492 375 I N -5.158 115.304 120.570 -0.180 0.000 3.904 375 I HA 0.359 4.529 4.170 -0.000 0.000 0.333 375 I C 1.621 177.702 176.117 -0.061 0.000 1.361 375 I CA -0.118 61.111 61.300 -0.118 0.000 1.116 375 I CB 0.032 37.959 38.000 -0.121 0.000 1.028 375 I HN 0.078 nan 8.210 nan 0.000 0.398 376 Q N 2.372 122.153 119.800 -0.032 0.000 2.033 376 Q HA 0.075 4.415 4.340 -0.000 0.000 0.196 376 Q C -0.102 175.897 176.000 -0.002 0.000 0.970 376 Q CA 1.610 57.412 55.803 -0.001 0.000 0.828 376 Q CB -2.465 26.297 28.738 0.039 0.000 0.895 376 Q HN 0.450 nan 8.270 nan 0.000 0.440 377 P HA -0.148 nan 4.420 nan 0.000 0.216 377 P C 1.536 178.831 177.300 -0.008 0.000 1.153 377 P CA 1.727 64.826 63.100 -0.001 0.000 0.858 377 P CB -0.173 31.526 31.700 -0.002 0.000 0.789 378 V N -0.183 119.718 119.914 -0.022 0.000 2.261 378 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 378 V C 2.392 178.481 176.094 -0.009 0.000 1.047 378 V CA 1.825 64.112 62.300 -0.021 0.000 1.015 378 V CB -1.258 30.543 31.823 -0.036 0.000 0.642 378 V HN 0.047 nan 8.190 nan 0.000 0.446 379 I N -0.172 120.392 120.570 -0.009 0.000 2.394 379 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 379 I C 2.579 178.700 176.117 0.006 0.000 1.136 379 I CA 1.576 62.876 61.300 0.001 0.000 1.425 379 I CB -0.435 37.564 38.000 -0.003 0.000 1.079 379 I HN 0.406 nan 8.210 nan 0.000 0.425 380 E N 1.589 121.791 120.200 0.004 0.000 2.077 380 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 380 E C 2.329 178.934 176.600 0.009 0.000 0.989 380 E CA 1.390 57.794 56.400 0.007 0.000 0.800 380 E CB 0.025 29.729 29.700 0.006 0.000 0.746 380 E HN 0.493 nan 8.360 nan 0.000 0.452 381 A N 0.645 123.470 122.820 0.009 0.000 1.897 381 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 381 A C 2.045 179.638 177.584 0.016 0.000 1.181 381 A CA 0.980 53.024 52.037 0.012 0.000 0.620 381 A CB -0.260 18.746 19.000 0.010 0.000 0.821 381 A HN 0.284 nan 8.150 nan 0.000 0.443 382 L N -1.809 119.422 121.223 0.014 0.000 2.590 382 L HA 0.372 4.712 4.340 -0.000 0.000 0.227 382 L C 1.289 178.171 176.870 0.021 0.000 1.099 382 L CA 0.242 55.093 54.840 0.018 0.000 0.872 382 L CB -0.511 41.558 42.059 0.016 0.000 1.088 382 L HN 0.615 nan 8.230 nan 0.000 0.479 383 G N 1.016 109.828 108.800 0.020 0.000 2.681 383 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 383 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 383 G C 0.526 175.448 174.900 0.036 0.000 1.353 383 G CA 0.041 45.155 45.100 0.023 0.000 0.872 383 G HN 0.207 nan 8.290 nan 0.000 0.557 384 T N -3.403 111.177 114.554 0.043 0.000 3.037 384 T HA 0.239 4.589 4.350 -0.000 0.000 0.251 384 T C 0.973 175.743 174.700 0.117 0.000 1.079 384 T CA 1.388 63.526 62.100 0.064 0.000 1.067 384 T CB 0.271 69.171 68.868 0.052 0.000 0.948 384 T HN 0.385 nan 8.240 nan 0.000 0.496 385 D N 2.589 123.051 120.400 0.103 0.000 2.982 385 D HA 0.298 4.938 4.640 -0.000 0.000 0.238 385 D C 0.256 176.738 176.300 0.304 0.000 1.168 385 D CA -0.130 53.960 54.000 0.150 0.000 0.947 385 D CB -0.565 40.211 40.800 -0.041 0.000 1.147 385 D HN 0.740 nan 8.370 nan 0.000 0.450 386 I N -3.794 116.986 120.570 0.352 0.000 3.108 386 I HA 0.607 4.777 4.170 -0.000 0.000 0.312 386 I C -0.583 175.603 176.117 0.116 0.000 1.095 386 I CA -1.241 60.233 61.300 0.290 0.000 1.000 386 I CB 1.927 39.996 38.000 0.114 0.000 1.229 386 I HN -0.402 nan 8.210 nan 0.000 0.454 387 V N 3.731 123.615 119.914 -0.051 0.000 2.417 387 V HA 0.456 4.576 4.120 -0.000 0.000 0.291 387 V C 0.037 176.120 176.094 -0.018 0.000 1.024 387 V CA -0.447 61.756 62.300 -0.163 0.000 0.861 387 V CB 1.484 33.127 31.823 -0.300 0.000 0.985 387 V HN 0.492 nan 8.190 nan 0.000 0.436 388 L N 4.180 125.444 121.223 0.067 0.000 2.334 388 L HA 0.630 4.970 4.340 -0.000 0.000 0.275 388 L C -0.132 176.838 176.870 0.168 0.000 1.036 388 L CA -0.284 54.612 54.840 0.093 0.000 0.807 388 L CB 1.576 43.694 42.059 0.097 0.000 1.231 388 L HN 0.513 nan 8.230 nan 0.000 0.438 389 Q N 3.577 123.452 119.800 0.124 0.000 2.275 389 Q HA 0.420 4.760 4.340 -0.000 0.000 0.266 389 Q C -1.935 174.125 176.000 0.101 0.000 1.002 389 Q CA -0.655 55.231 55.803 0.139 0.000 0.761 389 Q CB 1.928 30.779 28.738 0.188 0.000 1.255 389 Q HN 0.420 nan 8.270 nan 0.000 0.446 390 L N 3.536 124.828 121.223 0.115 0.000 2.345 390 L HA 0.563 4.903 4.340 -0.000 0.000 0.274 390 L C 0.850 177.754 176.870 0.057 0.000 0.999 390 L CA -0.128 54.759 54.840 0.079 0.000 0.849 390 L CB 1.896 44.010 42.059 0.092 0.000 1.220 390 L HN 0.760 nan 8.230 nan 0.000 0.422 391 G N 1.512 110.332 108.800 0.032 0.000 2.618 391 G HA2 0.152 4.112 3.960 -0.000 0.000 0.222 391 G HA3 0.152 4.112 3.960 -0.000 0.000 0.222 391 G C 1.281 176.195 174.900 0.023 0.000 1.520 391 G CA 0.509 45.628 45.100 0.031 0.000 0.930 391 G HN 0.693 nan 8.290 nan 0.000 0.547 392 G N 0.658 109.465 108.800 0.010 0.000 2.550 392 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.222 392 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.222 392 G C 1.548 176.414 174.900 -0.057 0.000 1.113 392 G CA 1.447 46.551 45.100 0.006 0.000 0.748 392 G HN 0.826 nan 8.290 nan 0.000 0.585 393 G N -1.165 107.518 108.800 -0.195 0.000 3.124 393 G HA2 0.311 4.271 3.960 -0.000 0.000 0.212 393 G HA3 0.311 4.271 3.960 -0.000 0.000 0.212 393 G C 1.130 176.001 174.900 -0.049 0.000 1.181 393 G CA 1.287 46.113 45.100 -0.456 0.000 0.803 393 G HN 0.415 nan 8.290 nan 0.000 0.529 394 T N 0.287 114.908 114.554 0.112 0.000 3.321 394 T HA 0.060 4.410 4.350 -0.000 0.000 0.251 394 T C 1.442 176.277 174.700 0.225 0.000 0.999 394 T CA -0.184 62.036 62.100 0.200 0.000 1.186 394 T CB -0.083 68.868 68.868 0.138 0.000 1.163 394 T HN -0.006 nan 8.240 nan 0.000 0.399 395 L N 2.177 123.486 121.223 0.143 0.000 2.749 395 L HA 0.325 4.665 4.340 -0.000 0.000 0.245 395 L C 1.890 178.860 176.870 0.166 0.000 1.156 395 L CA 0.725 55.633 54.840 0.114 0.000 0.890 395 L CB -1.159 40.931 42.059 0.052 0.000 1.036 395 L HN 0.474 nan 8.230 nan 0.000 0.441 396 G N -3.552 105.426 108.800 0.296 0.000 3.274 396 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.250 396 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.250 396 G C 0.444 175.525 174.900 0.302 0.000 1.024 396 G CA -0.281 45.024 45.100 0.342 0.000 0.840 396 G HN 0.311 nan 8.290 nan 0.000 0.522 397 H N 2.524 121.733 119.070 0.231 0.000 3.034 397 H HA 0.054 4.610 4.556 -0.000 0.000 0.324 397 H C -1.185 174.076 175.328 -0.112 0.000 1.015 397 H CA -1.028 55.003 56.048 -0.029 0.000 1.429 397 H CB 1.971 31.775 29.762 0.070 0.000 1.429 397 H HN 0.041 nan 8.280 nan 0.000 0.585 398 P HA -0.074 nan 4.420 nan 0.000 0.226 398 P C 0.057 177.417 177.300 0.101 0.000 1.153 398 P CA 0.906 63.984 63.100 -0.037 0.000 0.777 398 P CB 0.517 32.096 31.700 -0.201 0.000 0.794 399 D N -0.221 120.361 120.400 0.303 0.000 2.424 399 D HA 0.301 4.941 4.640 -0.000 0.000 0.220 399 D C 1.109 177.384 176.300 -0.041 0.000 1.150 399 D CA 0.316 54.353 54.000 0.062 0.000 0.831 399 D CB 0.418 41.215 40.800 -0.006 0.000 0.981 399 D HN 0.142 nan 8.370 nan 0.000 0.500 400 G N 1.901 110.711 108.800 0.016 0.000 2.730 400 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 400 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 400 G C -2.175 172.697 174.900 -0.046 0.000 1.343 400 G CA -0.998 44.093 45.100 -0.015 0.000 0.826 400 G HN -0.110 nan 8.290 nan 0.000 0.582 401 P HA -0.147 nan 4.420 nan 0.000 0.214 401 P C 2.384 179.651 177.300 -0.055 0.000 1.169 401 P CA 3.228 66.320 63.100 -0.015 0.000 0.908 401 P CB -0.095 31.585 31.700 -0.032 0.000 0.791 402 A N -0.614 122.156 122.820 -0.082 0.000 1.978 402 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 402 A C 2.279 179.789 177.584 -0.122 0.000 1.170 402 A CA 2.248 54.227 52.037 -0.096 0.000 0.636 402 A CB -1.545 17.399 19.000 -0.094 0.000 0.810 402 A HN 0.228 nan 8.150 nan 0.000 0.448 403 A N -0.512 122.189 122.820 -0.199 0.000 1.854 403 A HA 0.207 4.527 4.320 -0.000 0.000 0.214 403 A C 2.491 179.878 177.584 -0.329 0.000 1.192 403 A CA 1.723 53.561 52.037 -0.331 0.000 0.611 403 A CB -1.543 17.117 19.000 -0.566 0.000 0.832 403 A HN 0.829 nan 8.150 nan 0.000 0.442 404 G N -0.245 108.381 108.800 -0.290 0.000 2.545 404 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.222 404 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.222 404 G C 1.659 176.611 174.900 0.087 0.000 1.126 404 G CA 1.818 46.975 45.100 0.094 0.000 0.754 404 G HN 0.889 nan 8.290 nan 0.000 0.583 405 A N 0.074 122.916 122.820 0.038 0.000 1.970 405 A HA 0.165 4.485 4.320 -0.000 0.000 0.216 405 A C 2.445 180.035 177.584 0.010 0.000 1.170 405 A CA 1.266 53.359 52.037 0.094 0.000 0.645 405 A CB -0.230 18.821 19.000 0.085 0.000 0.816 405 A HN 0.350 nan 8.150 nan 0.000 0.447 406 R N -0.516 119.964 120.500 -0.033 0.000 2.090 406 R HA 0.014 4.354 4.340 -0.000 0.000 0.228 406 R C 2.385 178.656 176.300 -0.048 0.000 1.110 406 R CA 0.993 57.065 56.100 -0.046 0.000 0.973 406 R CB -0.376 29.894 30.300 -0.050 0.000 0.869 406 R HN 0.476 nan 8.270 nan 0.000 0.440 407 A N 0.585 123.396 122.820 -0.015 0.000 2.024 407 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 407 A C 2.172 179.738 177.584 -0.031 0.000 1.164 407 A CA 1.222 53.287 52.037 0.047 0.000 0.643 407 A CB -0.196 18.948 19.000 0.238 0.000 0.806 407 A HN 0.118 nan 8.150 nan 0.000 0.451 408 V N -0.723 119.113 119.914 -0.130 0.000 2.599 408 V HA -0.053 4.067 4.120 -0.000 0.000 0.245 408 V C 2.468 178.325 176.094 -0.396 0.000 1.046 408 V CA 1.154 63.253 62.300 -0.335 0.000 1.065 408 V CB -0.540 30.874 31.823 -0.681 0.000 0.703 408 V HN 0.436 nan 8.190 nan 0.000 0.464 409 R N -0.254 120.062 120.500 -0.307 0.000 2.193 409 R HA -0.024 4.316 4.340 -0.000 0.000 0.213 409 R C 2.142 178.341 176.300 -0.169 0.000 1.055 409 R CA 0.728 56.702 56.100 -0.211 0.000 0.995 409 R CB -0.138 30.096 30.300 -0.110 0.000 0.893 409 R HN 0.611 nan 8.270 nan 0.000 0.459 410 Q N 0.156 119.857 119.800 -0.165 0.000 1.916 410 Q HA -0.061 4.279 4.340 -0.000 0.000 0.203 410 Q C 2.187 178.074 176.000 -0.188 0.000 0.983 410 Q CA 1.635 57.314 55.803 -0.206 0.000 0.846 410 Q CB -0.272 28.368 28.738 -0.164 0.000 0.909 410 Q HN 0.278 nan 8.270 nan 0.000 0.427 411 A N 0.862 123.599 122.820 -0.137 0.000 2.009 411 A HA -0.245 4.075 4.320 -0.000 0.000 0.222 411 A C 1.985 179.502 177.584 -0.111 0.000 1.175 411 A CA 1.581 53.554 52.037 -0.106 0.000 0.651 411 A CB -0.915 18.032 19.000 -0.088 0.000 0.815 411 A HN 0.414 nan 8.150 nan 0.000 0.459 412 I N -0.734 119.751 120.570 -0.141 0.000 2.353 412 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 412 I C 1.800 177.865 176.117 -0.088 0.000 1.119 412 I CA 1.184 62.416 61.300 -0.114 0.000 1.417 412 I CB -0.415 37.504 38.000 -0.135 0.000 1.078 412 I HN 0.261 nan 8.210 nan 0.000 0.421 413 D N 1.311 121.645 120.400 -0.110 0.000 2.097 413 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 413 D C 2.279 178.533 176.300 -0.076 0.000 0.989 413 D CA 1.580 55.522 54.000 -0.096 0.000 0.827 413 D CB -0.149 40.566 40.800 -0.142 0.000 0.966 413 D HN 0.312 nan 8.370 nan 0.000 0.456 414 A N 1.260 124.026 122.820 -0.089 0.000 1.892 414 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 414 A C 2.656 180.225 177.584 -0.025 0.000 1.188 414 A CA 2.875 54.884 52.037 -0.047 0.000 0.631 414 A CB -1.181 17.797 19.000 -0.036 0.000 0.822 414 A HN 0.275 nan 8.150 nan 0.000 0.447 415 I N -1.959 118.593 120.570 -0.030 0.000 2.286 415 I HA -0.078 4.092 4.170 -0.000 0.000 0.245 415 I C 2.491 178.601 176.117 -0.013 0.000 1.104 415 I CA 2.191 63.480 61.300 -0.017 0.000 1.397 415 I CB -1.019 36.967 38.000 -0.023 0.000 1.072 415 I HN 0.403 nan 8.210 nan 0.000 0.417 416 M N 0.332 119.921 119.600 -0.018 0.000 2.394 416 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 416 M C 2.447 178.744 176.300 -0.005 0.000 1.073 416 M CA 1.906 57.201 55.300 -0.009 0.000 1.111 416 M CB -0.985 31.610 32.600 -0.010 0.000 1.401 416 M HN 0.805 nan 8.290 nan 0.000 0.448 417 Q N -0.460 119.335 119.800 -0.008 0.000 2.103 417 Q HA 0.355 4.695 4.340 -0.000 0.000 0.193 417 Q C 1.800 177.802 176.000 0.003 0.000 0.986 417 Q CA 1.444 57.245 55.803 -0.002 0.000 0.834 417 Q CB -0.540 28.195 28.738 -0.004 0.000 0.915 417 Q HN 0.582 nan 8.270 nan 0.000 0.483 418 G N -1.359 107.443 108.800 0.004 0.000 4.362 418 G HA2 0.279 4.239 3.960 -0.000 0.000 0.220 418 G HA3 0.279 4.239 3.960 -0.000 0.000 0.220 418 G C -0.538 174.369 174.900 0.011 0.000 0.795 418 G CA -0.001 45.103 45.100 0.007 0.000 0.920 418 G HN 0.347 nan 8.290 nan 0.000 0.715 419 I N 2.622 123.200 120.570 0.013 0.000 2.304 419 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 419 I C -2.156 173.977 176.117 0.026 0.000 1.018 419 I CA -3.341 57.972 61.300 0.022 0.000 1.260 419 I CB 0.828 38.846 38.000 0.030 0.000 1.390 419 I HN -0.198 nan 8.210 nan 0.000 0.475 420 P HA -0.027 nan 4.420 nan 0.000 0.261 420 P C 1.329 178.669 177.300 0.067 0.000 1.173 420 P CA 0.205 63.330 63.100 0.042 0.000 0.760 420 P CB 0.454 32.171 31.700 0.027 0.000 0.783 421 L N 3.981 125.267 121.223 0.106 0.000 1.997 421 L HA -0.277 4.063 4.340 -0.000 0.000 0.216 421 L C 2.060 179.008 176.870 0.130 0.000 1.074 421 L CA 2.701 57.616 54.840 0.126 0.000 0.763 421 L CB -2.084 40.091 42.059 0.194 0.000 0.890 421 L HN 0.368 nan 8.230 nan 0.000 0.434 422 D N -0.563 119.931 120.400 0.157 0.000 2.203 422 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 422 D C 2.197 178.544 176.300 0.077 0.000 0.997 422 D CA 1.786 55.855 54.000 0.116 0.000 0.863 422 D CB -0.200 40.645 40.800 0.075 0.000 0.928 422 D HN 0.826 nan 8.370 nan 0.000 0.458 423 E N 0.307 120.547 120.200 0.067 0.000 1.997 423 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 423 E C 2.418 179.065 176.600 0.079 0.000 0.990 423 E CA 1.434 57.869 56.400 0.058 0.000 0.845 423 E CB -1.800 27.928 29.700 0.047 0.000 0.795 423 E HN 0.540 nan 8.360 nan 0.000 0.479 424 Y N 0.262 120.620 120.300 0.097 0.000 2.538 424 Y HA 0.235 4.785 4.550 -0.000 0.000 0.287 424 Y C 2.831 178.861 175.900 0.216 0.000 1.157 424 Y CA 2.085 60.291 58.100 0.178 0.000 1.338 424 Y CB -1.323 37.217 38.460 0.133 0.000 0.970 424 Y HN 0.605 nan 8.280 nan 0.000 0.564 425 A N 0.456 123.353 122.820 0.129 0.000 1.968 425 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 425 A C 2.357 179.993 177.584 0.086 0.000 1.169 425 A CA 2.012 54.117 52.037 0.113 0.000 0.638 425 A CB -0.962 18.092 19.000 0.090 0.000 0.812 425 A HN 0.858 nan 8.150 nan 0.000 0.446 426 K N -0.302 120.136 120.400 0.063 0.000 2.362 426 K HA -0.055 4.265 4.320 -0.000 0.000 0.200 426 K C 1.821 178.424 176.600 0.005 0.000 1.046 426 K CA 2.113 58.418 56.287 0.030 0.000 0.952 426 K CB -1.270 31.243 32.500 0.023 0.000 0.753 426 K HN 0.859 nan 8.250 nan 0.000 0.466 427 T N -3.651 110.903 114.554 -0.001 0.000 2.985 427 T HA 0.139 4.489 4.350 -0.000 0.000 0.254 427 T C 0.250 174.794 174.700 -0.259 0.000 1.021 427 T CA -0.258 61.769 62.100 -0.121 0.000 0.957 427 T CB -0.104 68.669 68.868 -0.159 0.000 1.047 427 T HN 0.501 nan 8.240 nan 0.000 0.511 428 H N 1.067 120.141 119.070 0.008 0.000 2.718 428 H HA 0.498 5.054 4.556 -0.000 0.000 0.295 428 H C 1.215 176.551 175.328 0.014 0.000 1.051 428 H CA -0.091 55.961 56.048 0.007 0.000 1.260 428 H CB 1.897 31.663 29.762 0.007 0.000 1.403 428 H HN 0.340 nan 8.280 nan 0.000 0.488 429 K N 2.522 122.971 120.400 0.082 0.000 2.057 429 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 429 K C 2.040 178.696 176.600 0.093 0.000 1.050 429 K CA 1.634 57.956 56.287 0.059 0.000 0.935 429 K CB -0.863 31.651 32.500 0.024 0.000 0.715 429 K HN 0.681 nan 8.250 nan 0.000 0.439 430 E N 0.326 120.587 120.200 0.101 0.000 2.160 430 E HA 0.113 4.463 4.350 -0.000 0.000 0.195 430 E C 2.525 179.269 176.600 0.240 0.000 0.991 430 E CA 2.067 58.547 56.400 0.133 0.000 0.810 430 E CB -1.354 28.365 29.700 0.032 0.000 0.742 430 E HN 0.940 nan 8.360 nan 0.000 0.466 431 L N 0.006 121.317 121.223 0.148 0.000 2.131 431 L HA 0.615 4.955 4.340 -0.000 0.000 0.206 431 L C 3.030 179.947 176.870 0.077 0.000 1.087 431 L CA 2.124 57.031 54.840 0.111 0.000 0.767 431 L CB -1.414 40.690 42.059 0.074 0.000 0.917 431 L HN 0.682 nan 8.230 nan 0.000 0.441 432 A N -1.004 121.859 122.820 0.072 0.000 1.969 432 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 432 A C 2.476 180.044 177.584 -0.027 0.000 1.169 432 A CA 1.088 53.144 52.037 0.031 0.000 0.635 432 A CB -0.478 18.543 19.000 0.035 0.000 0.810 432 A HN 0.582 nan 8.150 nan 0.000 0.445 433 R N -0.166 120.321 120.500 -0.022 0.000 2.115 433 R HA -0.023 4.316 4.340 -0.000 0.000 0.230 433 R C 2.359 178.404 176.300 -0.425 0.000 1.111 433 R CA 1.258 57.275 56.100 -0.139 0.000 0.976 433 R CB -1.004 29.325 30.300 0.047 0.000 0.870 433 R HN 0.534 nan 8.270 nan 0.000 0.445 434 A N 1.520 124.109 122.820 -0.385 0.000 1.835 434 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 434 A C 2.130 179.577 177.584 -0.227 0.000 1.199 434 A CA 0.985 52.778 52.037 -0.406 0.000 0.615 434 A CB -0.679 18.343 19.000 0.036 0.000 0.838 434 A HN 0.095 nan 8.150 nan 0.000 0.444 435 L N 0.252 121.435 121.223 -0.067 0.000 2.054 435 L HA -0.286 4.054 4.340 -0.000 0.000 0.220 435 L C 2.457 179.279 176.870 -0.081 0.000 1.081 435 L CA 2.476 57.299 54.840 -0.029 0.000 0.780 435 L CB -1.205 40.865 42.059 0.017 0.000 0.893 435 L HN 0.695 nan 8.230 nan 0.000 0.438 436 E N -0.685 119.432 120.200 -0.138 0.000 2.097 436 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 436 E C 2.292 178.755 176.600 -0.229 0.000 1.000 436 E CA 1.778 58.087 56.400 -0.153 0.000 0.804 436 E CB -0.007 29.598 29.700 -0.158 0.000 0.740 436 E HN 0.447 nan 8.360 nan 0.000 0.454 437 K N -0.990 119.154 120.400 -0.427 0.000 2.137 437 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 437 K C 1.592 177.899 176.600 -0.488 0.000 1.052 437 K CA 1.025 56.952 56.287 -0.601 0.000 0.961 437 K CB 0.140 31.979 32.500 -1.102 0.000 0.741 437 K HN 0.255 nan 8.250 nan 0.000 0.452 438 W N -0.164 121.000 121.300 -0.226 0.000 2.893 438 W HA 0.264 4.924 4.660 -0.000 0.000 0.253 438 W C 1.226 177.637 176.519 -0.179 0.000 1.171 438 W CA 0.725 57.880 57.345 -0.316 0.000 1.480 438 W CB -0.440 28.588 29.460 -0.719 0.000 0.963 438 W HN 0.385 nan 8.180 nan 0.000 0.637 439 G N 1.118 109.979 108.800 0.101 0.000 2.523 439 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.271 439 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.271 439 G C -0.176 174.800 174.900 0.128 0.000 1.146 439 G CA 0.801 45.989 45.100 0.148 0.000 0.961 439 G HN 0.375 nan 8.290 nan 0.000 0.549 440 H N -0.732 118.446 119.070 0.179 0.000 2.492 440 H HA 0.582 5.138 4.556 -0.000 0.000 0.264 440 H C 0.674 176.112 175.328 0.184 0.000 1.150 440 H CA 0.217 56.377 56.048 0.188 0.000 0.962 440 H CB 0.649 30.468 29.762 0.094 0.000 1.766 440 H HN 0.457 nan 8.280 nan 0.000 0.589 441 V N 1.400 121.499 119.914 0.307 0.000 2.740 441 V HA 0.067 4.187 4.120 -0.000 0.000 0.303 441 V C 0.274 176.504 176.094 0.226 0.000 1.054 441 V CA 0.401 62.834 62.300 0.223 0.000 1.106 441 V CB 1.006 32.931 31.823 0.170 0.000 0.957 441 V HN 0.408 nan 8.190 nan 0.000 0.486 442 T N 8.928 123.559 114.554 0.129 0.000 2.811 442 T HA 0.401 4.751 4.350 -0.000 0.000 0.309 442 T C -2.439 172.305 174.700 0.075 0.000 1.005 442 T CA -0.666 61.483 62.100 0.081 0.000 0.955 442 T CB 0.932 69.827 68.868 0.045 0.000 0.970 442 T HN 0.647 nan 8.240 nan 0.000 0.496 443 P HA 0.380 nan 4.420 nan 0.000 0.269 443 P C -0.624 176.697 177.300 0.035 0.000 1.209 443 P CA -0.319 62.812 63.100 0.052 0.000 0.776 443 P CB 0.690 32.410 31.700 0.033 0.000 0.876 444 V N 0.000 119.934 119.914 0.033 0.000 2.409 444 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 444 V CA 0.000 62.316 62.300 0.026 0.000 1.235 444 V CB 0.000 31.839 31.823 0.027 0.000 1.184 444 V HN 0.000 nan 8.190 nan 0.000 0.556