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 2wgk_1_A DATA FIRST_RESID 2 DATA SEQUENCE AMETGLIFHP YMRPGRSARQ TFDWGIKSAV QADSVGIDSM MISEHASQIW DATA SEQUENCE ENIPNPELLI AAAALQTKNI KFAPMAHLLP HQHPAKLATM IGWLSQILEG DATA SEQUENCE RYFLGIGAGA YPQASYMHGI RNAGQSXXXX XXEETKNLND MVRESLFIME DATA SEQUENCE KIWKREPFFH EGKYWDAGYP EELEXXXXDE QHKLADFSPW GGKAPEIAVT DATA SEQUENCE GFSYNSPSMR LAGERNFKPV SIFSGLDALK RHWEVYSEAA IEAGHTPDRS DATA SEQUENCE RHAVSHTVFC ADTDKEAKRL VMEGPIGYCF ERYLIPIWRR FGMMDGYAKD DATA SEQUENCE AGIDPVDADL EFLVDNVFLV GSPDTVTEKI NALFEATGGW GTLQVEAHDY DATA SEQUENCE YDDPAPWFQS LELISKEVAP KILLPKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.562 177.584 -0.037 0.000 1.274 2 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 2 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 3 M N 2.320 121.888 119.600 -0.053 0.000 2.284 3 M HA 0.114 4.592 4.480 -0.003 0.000 0.351 3 M C -0.014 176.286 176.300 -0.000 0.000 1.443 3 M CA 0.582 55.876 55.300 -0.011 0.000 1.031 3 M CB 0.145 32.698 32.600 -0.078 0.000 1.893 3 M HN 0.714 nan 8.290 nan 0.000 0.456 4 E N 3.381 123.605 120.200 0.040 0.000 2.314 4 E HA 0.334 4.682 4.350 -0.003 0.000 0.262 4 E C -0.528 176.102 176.600 0.049 0.000 1.093 4 E CA -0.184 56.228 56.400 0.021 0.000 0.908 4 E CB 1.119 30.824 29.700 0.009 0.000 1.091 4 E HN 0.567 nan 8.360 nan 0.000 0.425 5 T N 0.260 114.820 114.554 0.010 0.000 2.859 5 T HA 0.640 4.989 4.350 -0.003 0.000 0.281 5 T C 0.040 174.742 174.700 0.004 0.000 1.005 5 T CA -0.722 61.386 62.100 0.014 0.000 1.025 5 T CB 1.571 70.420 68.868 -0.032 0.000 0.977 5 T HN 0.519 nan 8.240 nan 0.000 0.458 6 G N 0.994 109.811 108.800 0.029 0.000 2.605 6 G HA2 0.686 4.644 3.960 -0.003 0.000 0.296 6 G HA3 0.686 4.644 3.960 -0.003 0.000 0.296 6 G C -1.947 172.977 174.900 0.040 0.000 1.304 6 G CA -0.600 44.513 45.100 0.022 0.000 0.941 6 G HN 0.626 nan 8.290 nan 0.000 0.475 7 L N 0.350 121.593 121.223 0.033 0.000 2.346 7 L HA 0.788 5.126 4.340 -0.003 0.000 0.274 7 L C -0.757 176.165 176.870 0.086 0.000 1.007 7 L CA -1.057 53.838 54.840 0.091 0.000 0.818 7 L CB 1.807 43.912 42.059 0.077 0.000 1.284 7 L HN 0.510 nan 8.230 nan 0.000 0.424 8 I N 3.752 124.390 120.570 0.114 0.000 2.418 8 I HA 0.408 4.576 4.170 -0.003 0.000 0.287 8 I C -1.719 174.393 176.117 -0.008 0.000 1.008 8 I CA -0.515 60.788 61.300 0.006 0.000 1.104 8 I CB 1.211 39.170 38.000 -0.068 0.000 1.264 8 I HN 0.626 nan 8.210 nan 0.000 0.438 9 F N 7.858 127.671 119.950 -0.228 0.000 2.359 9 F HA 0.432 4.957 4.527 -0.002 0.000 0.369 9 F C 0.946 176.595 175.800 -0.251 0.000 1.084 9 F CA -0.317 57.586 58.000 -0.162 0.000 1.096 9 F CB 0.349 39.298 39.000 -0.086 0.000 1.335 9 F HN 0.542 nan 8.300 nan 0.000 0.457 10 H N 4.100 122.943 119.070 -0.378 0.000 2.395 10 H HA 0.051 4.606 4.556 -0.002 0.000 0.299 10 H C -1.270 173.805 175.328 -0.421 0.000 1.070 10 H CA 1.210 56.998 56.048 -0.434 0.000 1.356 10 H CB -0.828 28.431 29.762 -0.838 0.000 1.401 10 H HN 0.403 nan 8.280 nan 0.000 0.524 11 P HA 0.066 nan 4.420 nan 0.000 0.272 11 P C -0.820 176.218 177.300 -0.437 0.000 1.408 11 P CA -0.182 62.407 63.100 -0.852 0.000 0.996 11 P CB -0.490 30.233 31.700 -1.629 0.000 1.481 12 Y N -1.526 118.733 120.300 -0.069 0.000 3.027 12 Y HA -0.216 4.332 4.550 -0.003 0.000 0.195 12 Y C 0.502 176.544 175.900 0.237 0.000 1.381 12 Y CA -0.615 57.576 58.100 0.151 0.000 1.015 12 Y CB -2.037 36.423 38.460 0.000 0.000 1.329 12 Y HN 0.070 nan 8.280 nan 0.000 0.462 13 M N 0.775 120.457 119.600 0.138 0.000 2.211 13 M HA 0.213 4.692 4.480 -0.003 0.000 0.356 13 M C 0.862 176.943 176.300 -0.365 0.000 1.216 13 M CA -0.324 54.931 55.300 -0.076 0.000 1.134 13 M CB 0.774 33.284 32.600 -0.149 0.000 1.564 13 M HN 0.256 nan 8.290 nan 0.000 0.463 14 R N 2.953 123.208 120.500 -0.409 0.000 2.538 14 R HA 0.075 4.413 4.340 -0.003 0.000 0.282 14 R C -2.123 173.740 176.300 -0.730 0.000 1.009 14 R CA -1.199 54.478 56.100 -0.704 0.000 1.063 14 R CB -0.354 29.747 30.300 -0.330 0.000 0.945 14 R HN 0.331 nan 8.270 nan 0.000 0.414 15 P HA -0.096 nan 4.420 nan 0.000 0.263 15 P C 0.623 177.716 177.300 -0.345 0.000 1.175 15 P CA 1.066 63.806 63.100 -0.600 0.000 0.761 15 P CB 0.602 31.991 31.700 -0.519 0.000 0.794 16 G N 2.033 110.680 108.800 -0.254 0.000 2.254 16 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.225 16 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.225 16 G C 0.218 175.028 174.900 -0.150 0.000 1.003 16 G CA -0.555 44.442 45.100 -0.172 0.000 0.622 16 G HN 0.492 nan 8.290 nan 0.000 0.507 17 R N 1.907 122.296 120.500 -0.184 0.000 2.538 17 R HA 0.382 4.720 4.340 -0.003 0.000 0.282 17 R C 1.210 177.443 176.300 -0.111 0.000 1.009 17 R CA 0.752 56.765 56.100 -0.145 0.000 1.063 17 R CB 0.537 30.730 30.300 -0.179 0.000 0.945 17 R HN 0.822 nan 8.270 nan 0.000 0.414 18 S N 1.117 116.772 115.700 -0.075 0.000 2.624 18 S HA 0.276 4.745 4.470 -0.003 0.000 0.263 18 S C 1.398 175.975 174.600 -0.037 0.000 1.287 18 S CA -0.203 57.967 58.200 -0.049 0.000 0.990 18 S CB 1.373 64.559 63.200 -0.025 0.000 0.950 18 S HN 0.583 nan 8.310 nan 0.000 0.561 19 A N 1.199 124.007 122.820 -0.020 0.000 1.933 19 A HA -0.097 4.221 4.320 -0.003 0.000 0.218 19 A C 2.314 179.923 177.584 0.042 0.000 1.175 19 A CA 1.614 53.654 52.037 0.005 0.000 0.628 19 A CB -0.858 18.129 19.000 -0.020 0.000 0.814 19 A HN 0.931 nan 8.150 nan 0.000 0.444 20 R N -0.534 119.982 120.500 0.026 0.000 2.075 20 R HA -0.156 4.183 4.340 -0.003 0.000 0.232 20 R C 2.362 178.712 176.300 0.083 0.000 1.126 20 R CA 1.733 57.876 56.100 0.071 0.000 0.963 20 R CB -0.293 30.040 30.300 0.054 0.000 0.858 20 R HN 0.701 nan 8.270 nan 0.000 0.435 21 Q N -0.816 118.978 119.800 -0.010 0.000 2.084 21 Q HA -0.126 4.212 4.340 -0.003 0.000 0.202 21 Q C 1.978 177.774 176.000 -0.339 0.000 0.978 21 Q CA 2.140 57.807 55.803 -0.226 0.000 0.844 21 Q CB -0.006 28.593 28.738 -0.232 0.000 0.898 21 Q HN 0.352 nan 8.270 nan 0.000 0.426 22 T N 0.586 115.084 114.554 -0.094 0.000 2.746 22 T HA -0.144 4.204 4.350 -0.003 0.000 0.267 22 T C 1.341 176.176 174.700 0.226 0.000 1.039 22 T CA 1.018 63.156 62.100 0.062 0.000 1.142 22 T CB -0.323 68.596 68.868 0.084 0.000 0.866 22 T HN 0.201 nan 8.240 nan 0.000 0.444 23 F N 1.998 121.979 119.950 0.052 0.000 2.146 23 F HA -0.044 4.482 4.527 -0.003 0.000 0.298 23 F C 2.145 177.988 175.800 0.072 0.000 1.096 23 F CA 1.207 59.247 58.000 0.066 0.000 1.275 23 F CB -0.418 38.603 39.000 0.036 0.000 1.008 23 F HN 0.065 nan 8.300 nan 0.000 0.480 24 D N -0.463 120.056 120.400 0.198 0.000 2.104 24 D HA -0.300 4.339 4.640 -0.003 0.000 0.194 24 D C 2.282 178.728 176.300 0.243 0.000 0.994 24 D CA 1.685 55.798 54.000 0.188 0.000 0.830 24 D CB -0.715 40.247 40.800 0.271 0.000 0.959 24 D HN 0.540 nan 8.370 nan 0.000 0.452 25 W N 1.082 122.361 121.300 -0.035 0.000 2.363 25 W HA -0.142 4.516 4.660 -0.003 0.000 0.296 25 W C 1.906 178.498 176.519 0.122 0.000 1.212 25 W CA 1.235 58.669 57.345 0.147 0.000 1.260 25 W CB -0.302 29.198 29.460 0.066 0.000 1.131 25 W HN 0.085 nan 8.180 nan 0.000 0.530 26 G N 1.193 109.954 108.800 -0.064 0.000 2.421 26 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.216 26 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.216 26 G C 1.458 176.008 174.900 -0.584 0.000 1.171 26 G CA 1.415 46.120 45.100 -0.659 0.000 0.775 26 G HN 0.295 nan 8.290 nan 0.000 0.543 27 I N 0.435 120.765 120.570 -0.399 0.000 2.179 27 I HA -0.160 4.009 4.170 -0.003 0.000 0.242 27 I C 2.811 178.822 176.117 -0.176 0.000 1.088 27 I CA 1.269 62.389 61.300 -0.299 0.000 1.357 27 I CB -0.226 37.623 38.000 -0.251 0.000 1.051 27 I HN 0.129 nan 8.210 nan 0.000 0.409 28 K N 0.530 120.892 120.400 -0.062 0.000 2.063 28 K HA -0.146 4.172 4.320 -0.003 0.000 0.208 28 K C 2.312 178.848 176.600 -0.106 0.000 1.048 28 K CA 1.741 58.053 56.287 0.041 0.000 0.928 28 K CB -0.215 32.487 32.500 0.336 0.000 0.713 28 K HN 0.193 nan 8.250 nan 0.000 0.442 29 S N 0.772 116.279 115.700 -0.323 0.000 2.368 29 S HA -0.118 4.350 4.470 -0.003 0.000 0.224 29 S C 2.149 176.557 174.600 -0.322 0.000 1.029 29 S CA 1.146 59.107 58.200 -0.399 0.000 0.988 29 S CB -0.204 62.570 63.200 -0.710 0.000 0.838 29 S HN 0.442 nan 8.310 nan 0.000 0.462 30 A N 1.207 123.839 122.820 -0.314 0.000 1.877 30 A HA -0.059 4.259 4.320 -0.003 0.000 0.216 30 A C 2.339 179.830 177.584 -0.155 0.000 1.186 30 A CA 1.581 53.515 52.037 -0.171 0.000 0.620 30 A CB -0.959 18.043 19.000 0.003 0.000 0.822 30 A HN 0.338 nan 8.150 nan 0.000 0.443 31 V N 0.075 119.897 119.914 -0.154 0.000 2.295 31 V HA -0.261 3.857 4.120 -0.003 0.000 0.246 31 V C 2.788 178.751 176.094 -0.218 0.000 1.049 31 V CA 2.187 64.400 62.300 -0.144 0.000 1.024 31 V CB -0.692 31.067 31.823 -0.106 0.000 0.648 31 V HN 0.678 nan 8.190 nan 0.000 0.447 32 Q N 0.031 119.631 119.800 -0.334 0.000 2.079 32 Q HA -0.152 4.186 4.340 -0.003 0.000 0.200 32 Q C 2.310 178.079 176.000 -0.384 0.000 0.974 32 Q CA 1.977 57.479 55.803 -0.503 0.000 0.840 32 Q CB -0.288 27.778 28.738 -1.119 0.000 0.898 32 Q HN 0.589 nan 8.270 nan 0.000 0.430 33 A N 1.026 123.656 122.820 -0.316 0.000 1.883 33 A HA -0.245 4.074 4.320 -0.003 0.000 0.217 33 A C 1.866 179.319 177.584 -0.218 0.000 1.186 33 A CA 2.078 53.971 52.037 -0.240 0.000 0.624 33 A CB -0.974 17.902 19.000 -0.206 0.000 0.822 33 A HN 0.549 nan 8.150 nan 0.000 0.444 34 D N -0.097 120.174 120.400 -0.216 0.000 2.104 34 D HA -0.177 4.461 4.640 -0.003 0.000 0.194 34 D C 2.257 178.461 176.300 -0.159 0.000 0.994 34 D CA 2.248 56.137 54.000 -0.185 0.000 0.830 34 D CB -0.116 40.587 40.800 -0.160 0.000 0.959 34 D HN 0.492 nan 8.370 nan 0.000 0.452 35 S N -0.558 115.041 115.700 -0.170 0.000 2.442 35 S HA -0.151 4.317 4.470 -0.003 0.000 0.236 35 S C 1.847 176.361 174.600 -0.144 0.000 1.007 35 S CA 1.224 59.334 58.200 -0.149 0.000 0.965 35 S CB -0.504 62.599 63.200 -0.161 0.000 0.773 35 S HN 0.304 nan 8.310 nan 0.000 0.504 36 V N -2.627 117.188 119.914 -0.165 0.000 3.376 36 V HA 0.719 4.838 4.120 -0.003 0.000 0.313 36 V C 1.223 177.238 176.094 -0.131 0.000 1.393 36 V CA -0.020 62.191 62.300 -0.149 0.000 1.125 36 V CB -0.859 30.861 31.823 -0.171 0.000 1.037 36 V HN 0.777 nan 8.190 nan 0.000 0.440 37 G N 1.082 109.806 108.800 -0.126 0.000 2.147 37 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.244 37 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.244 37 G C -0.014 174.818 174.900 -0.113 0.000 1.005 37 G CA 0.360 45.393 45.100 -0.111 0.000 0.713 37 G HN 0.636 nan 8.290 nan 0.000 0.515 38 I N 0.406 120.897 120.570 -0.132 0.000 2.556 38 I HA 0.126 4.294 4.170 -0.003 0.000 0.284 38 I C 1.521 177.559 176.117 -0.131 0.000 1.114 38 I CA 0.467 61.693 61.300 -0.123 0.000 1.418 38 I CB 0.969 38.888 38.000 -0.134 0.000 1.394 38 I HN 0.207 nan 8.210 nan 0.000 0.552 39 D N 3.400 123.741 120.400 -0.099 0.000 2.213 39 D HA -0.045 4.593 4.640 -0.003 0.000 0.205 39 D C 0.182 176.417 176.300 -0.109 0.000 0.961 39 D CA 0.600 54.544 54.000 -0.094 0.000 0.853 39 D CB 0.446 41.211 40.800 -0.059 0.000 0.967 39 D HN 0.578 nan 8.370 nan 0.000 0.496 40 S N -1.020 114.620 115.700 -0.099 0.000 2.550 40 S HA 0.472 4.940 4.470 -0.003 0.000 0.270 40 S C -0.923 173.597 174.600 -0.134 0.000 1.145 40 S CA -1.090 57.060 58.200 -0.083 0.000 0.852 40 S CB 1.508 64.792 63.200 0.140 0.000 1.119 40 S HN 0.098 nan 8.310 nan 0.000 0.465 41 M N 2.924 122.387 119.600 -0.229 0.000 2.106 41 M HA 0.495 4.973 4.480 -0.003 0.000 0.288 41 M C -1.740 174.496 176.300 -0.106 0.000 0.941 41 M CA -0.589 54.611 55.300 -0.167 0.000 0.934 41 M CB 1.365 33.815 32.600 -0.250 0.000 1.551 41 M HN 0.846 nan 8.290 nan 0.000 0.437 42 M N 5.480 125.044 119.600 -0.061 0.000 2.318 42 M HA 0.538 5.016 4.480 -0.003 0.000 0.347 42 M C -1.044 175.230 176.300 -0.043 0.000 1.175 42 M CA -0.303 54.937 55.300 -0.100 0.000 1.075 42 M CB 1.498 34.059 32.600 -0.065 0.000 1.614 42 M HN 0.580 nan 8.290 nan 0.000 0.456 43 I N 1.378 121.913 120.570 -0.058 0.000 2.478 43 I HA 0.313 4.482 4.170 -0.003 0.000 0.287 43 I C -0.358 175.754 176.117 -0.009 0.000 1.042 43 I CA -0.399 60.921 61.300 0.034 0.000 1.067 43 I CB 2.197 40.239 38.000 0.071 0.000 1.233 43 I HN 0.650 nan 8.210 nan 0.000 0.431 44 S N 4.031 119.755 115.700 0.040 0.000 2.681 44 S HA 0.411 4.879 4.470 -0.003 0.000 0.270 44 S C -0.359 174.287 174.600 0.077 0.000 1.209 44 S CA -0.706 57.539 58.200 0.075 0.000 0.988 44 S CB 1.399 64.782 63.200 0.305 0.000 1.006 44 S HN 0.649 nan 8.310 nan 0.000 0.558 45 E N 0.269 120.425 120.200 -0.073 0.000 2.218 45 E HA 0.464 4.812 4.350 -0.003 0.000 0.263 45 E C -1.919 174.479 176.600 -0.338 0.000 0.879 45 E CA -0.557 55.806 56.400 -0.063 0.000 0.762 45 E CB 0.684 30.368 29.700 -0.027 0.000 1.166 45 E HN 0.737 nan 8.360 nan 0.000 0.415 46 H N 1.712 120.830 119.070 0.080 0.000 2.947 46 H HA 0.424 4.979 4.556 -0.003 0.000 0.354 46 H C -0.146 175.224 175.328 0.069 0.000 1.085 46 H CA -0.205 55.871 56.048 0.046 0.000 1.253 46 H CB 2.135 31.851 29.762 -0.077 0.000 1.757 46 H HN 0.509 nan 8.280 nan 0.000 0.523 47 A N 1.410 124.356 122.820 0.209 0.000 2.252 47 A HA 0.077 4.396 4.320 -0.003 0.000 0.213 47 A C 1.256 178.911 177.584 0.120 0.000 1.188 47 A CA 0.821 52.965 52.037 0.179 0.000 0.863 47 A CB 0.075 19.230 19.000 0.258 0.000 0.893 47 A HN 0.584 nan 8.150 nan 0.000 0.495 48 S N -1.394 114.365 115.700 0.098 0.000 2.603 48 S HA 0.238 4.706 4.470 -0.003 0.000 0.232 48 S C 0.383 174.978 174.600 -0.008 0.000 1.016 48 S CA -0.408 57.824 58.200 0.054 0.000 0.976 48 S CB 0.161 63.418 63.200 0.095 0.000 0.921 48 S HN 0.315 nan 8.310 nan 0.000 0.516 49 Q N 0.650 120.414 119.800 -0.060 0.000 2.226 49 Q HA 0.513 4.852 4.340 -0.003 0.000 0.256 49 Q C 0.890 176.837 176.000 -0.089 0.000 0.962 49 Q CA -0.456 55.275 55.803 -0.120 0.000 0.887 49 Q CB 1.725 30.278 28.738 -0.309 0.000 1.282 49 Q HN 0.274 nan 8.270 nan 0.000 0.449 50 I N -0.679 119.840 120.570 -0.085 0.000 2.429 50 I HA -0.112 4.056 4.170 -0.003 0.000 0.247 50 I C 1.320 177.301 176.117 -0.225 0.000 1.099 50 I CA 0.707 61.913 61.300 -0.156 0.000 1.422 50 I CB 0.019 37.906 38.000 -0.188 0.000 1.112 50 I HN 0.613 nan 8.210 nan 0.000 0.430 51 W N 1.711 122.806 121.300 -0.342 0.000 2.418 51 W HA -0.100 4.559 4.660 -0.002 0.000 0.292 51 W C 0.710 177.079 176.519 -0.251 0.000 1.213 51 W CA 0.291 57.444 57.345 -0.321 0.000 1.283 51 W CB -0.121 29.038 29.460 -0.501 0.000 1.119 51 W HN -0.018 nan 8.180 nan 0.000 0.542 52 E N 1.398 121.543 120.200 -0.092 0.000 2.026 52 E HA 0.040 4.388 4.350 -0.003 0.000 0.253 52 E C 0.243 176.748 176.600 -0.159 0.000 1.056 52 E CA -0.141 56.088 56.400 -0.284 0.000 0.927 52 E CB -0.679 28.532 29.700 -0.815 0.000 1.172 52 E HN 0.099 nan 8.360 nan 0.000 0.445 53 N N 2.542 121.200 118.700 -0.070 0.000 2.380 53 N HA 0.098 4.836 4.740 -0.003 0.000 0.255 53 N C -0.580 174.963 175.510 0.055 0.000 1.158 53 N CA -0.184 52.856 53.050 -0.018 0.000 0.878 53 N CB 0.238 38.690 38.487 -0.058 0.000 1.138 53 N HN 0.285 nan 8.380 nan 0.000 0.509 54 I N 1.508 122.144 120.570 0.111 0.000 2.390 54 I HA 0.274 4.443 4.170 -0.003 0.000 0.283 54 I C -1.700 174.517 176.117 0.167 0.000 1.016 54 I CA -1.968 59.425 61.300 0.155 0.000 1.151 54 I CB 2.566 40.679 38.000 0.189 0.000 1.293 54 I HN -0.137 nan 8.210 nan 0.000 0.458 55 P HA 0.092 nan 4.420 nan 0.000 0.251 55 P C -0.219 177.174 177.300 0.154 0.000 1.223 55 P CA 0.422 63.612 63.100 0.150 0.000 0.796 55 P CB 0.311 32.091 31.700 0.133 0.000 1.068 56 N N 0.437 119.229 118.700 0.154 0.000 2.725 56 N HA 0.174 4.913 4.740 -0.003 0.000 0.248 56 N C -2.216 173.397 175.510 0.173 0.000 1.402 56 N CA -1.395 51.755 53.050 0.167 0.000 0.766 56 N CB 1.137 39.706 38.487 0.137 0.000 1.223 56 N HN -0.104 nan 8.380 nan 0.000 0.515 57 P HA -0.260 nan 4.420 nan 0.000 0.217 57 P C 1.229 178.579 177.300 0.084 0.000 1.148 57 P CA 1.359 64.517 63.100 0.096 0.000 0.828 57 P CB 0.346 32.042 31.700 -0.007 0.000 0.783 58 E N 0.633 120.924 120.200 0.151 0.000 2.204 58 E HA -0.147 4.201 4.350 -0.003 0.000 0.195 58 E C 1.987 178.631 176.600 0.074 0.000 0.990 58 E CA 0.971 57.445 56.400 0.124 0.000 0.821 58 E CB -1.269 28.552 29.700 0.202 0.000 0.750 58 E HN 0.290 nan 8.360 nan 0.000 0.477 59 L N 0.025 121.329 121.223 0.135 0.000 2.056 59 L HA -0.142 4.196 4.340 -0.003 0.000 0.207 59 L C 2.725 179.741 176.870 0.245 0.000 1.078 59 L CA 0.869 55.825 54.840 0.195 0.000 0.749 59 L CB -0.567 41.623 42.059 0.220 0.000 0.901 59 L HN 0.160 nan 8.230 nan 0.000 0.433 60 L N 0.283 121.602 121.223 0.159 0.000 2.027 60 L HA -0.146 4.192 4.340 -0.003 0.000 0.206 60 L C 2.331 178.996 176.870 -0.342 0.000 1.074 60 L CA 1.651 56.386 54.840 -0.175 0.000 0.745 60 L CB -0.382 41.576 42.059 -0.168 0.000 0.898 60 L HN 0.058 nan 8.230 nan 0.000 0.433 61 I N -0.313 120.057 120.570 -0.334 0.000 2.163 61 I HA -0.317 3.852 4.170 -0.003 0.000 0.243 61 I C 2.592 178.341 176.117 -0.613 0.000 1.085 61 I CA 1.282 62.175 61.300 -0.678 0.000 1.347 61 I CB -0.675 37.069 38.000 -0.428 0.000 1.044 61 I HN 0.355 nan 8.210 nan 0.000 0.408 62 A N 0.679 123.309 122.820 -0.317 0.000 1.908 62 A HA -0.184 4.135 4.320 -0.003 0.000 0.218 62 A C 2.498 179.952 177.584 -0.217 0.000 1.181 62 A CA 1.955 53.841 52.037 -0.252 0.000 0.627 62 A CB -0.826 18.091 19.000 -0.138 0.000 0.818 62 A HN 0.452 nan 8.150 nan 0.000 0.445 63 A N -0.729 121.995 122.820 -0.160 0.000 2.014 63 A HA 0.313 4.631 4.320 -0.003 0.000 0.218 63 A C 2.250 179.712 177.584 -0.204 0.000 1.163 63 A CA 1.654 53.625 52.037 -0.110 0.000 0.652 63 A CB -0.575 18.410 19.000 -0.026 0.000 0.808 63 A HN 1.019 nan 8.150 nan 0.000 0.449 64 A N -0.731 121.889 122.820 -0.334 0.000 2.195 64 A HA 0.496 4.815 4.320 -0.003 0.000 0.210 64 A C 2.238 179.690 177.584 -0.219 0.000 1.165 64 A CA 1.153 53.023 52.037 -0.279 0.000 0.806 64 A CB -0.589 18.223 19.000 -0.314 0.000 0.847 64 A HN 0.799 nan 8.150 nan 0.000 0.482 65 A N 0.568 123.198 122.820 -0.318 0.000 1.859 65 A HA -0.123 4.195 4.320 -0.003 0.000 0.217 65 A C 1.839 179.365 177.584 -0.095 0.000 1.198 65 A CA 1.659 53.567 52.037 -0.215 0.000 0.629 65 A CB -0.626 18.212 19.000 -0.271 0.000 0.830 65 A HN 0.478 nan 8.150 nan 0.000 0.446 66 L N -0.937 120.222 121.223 -0.106 0.000 2.591 66 L HA 0.007 4.345 4.340 -0.003 0.000 0.228 66 L C 1.724 178.564 176.870 -0.050 0.000 1.133 66 L CA 0.374 55.169 54.840 -0.074 0.000 0.880 66 L CB -0.451 41.564 42.059 -0.073 0.000 1.033 66 L HN 0.532 nan 8.230 nan 0.000 0.450 67 Q N 0.188 119.961 119.800 -0.046 0.000 2.282 67 Q HA 0.085 4.423 4.340 -0.003 0.000 0.206 67 Q C 0.350 176.336 176.000 -0.023 0.000 0.878 67 Q CA 0.153 55.935 55.803 -0.035 0.000 0.944 67 Q CB 0.849 29.561 28.738 -0.043 0.000 1.100 67 Q HN 0.482 nan 8.270 nan 0.000 0.509 68 T N -3.602 110.951 114.554 -0.001 0.000 2.906 68 T HA 0.451 4.800 4.350 -0.003 0.000 0.295 68 T C 0.307 174.996 174.700 -0.018 0.000 1.075 68 T CA -0.880 61.221 62.100 0.002 0.000 1.005 68 T CB 2.384 71.296 68.868 0.073 0.000 1.136 68 T HN -0.151 nan 8.240 nan 0.000 0.498 69 K N 0.012 120.384 120.400 -0.047 0.000 2.325 69 K HA 0.252 4.571 4.320 -0.003 0.000 0.203 69 K C 1.259 177.820 176.600 -0.066 0.000 1.128 69 K CA -0.026 56.228 56.287 -0.054 0.000 0.931 69 K CB 0.272 32.739 32.500 -0.055 0.000 1.125 69 K HN 0.456 nan 8.250 nan 0.000 0.487 70 N N 0.353 118.999 118.700 -0.089 0.000 2.382 70 N HA 0.102 4.840 4.740 -0.003 0.000 0.200 70 N C 0.458 175.884 175.510 -0.140 0.000 1.122 70 N CA -0.077 52.914 53.050 -0.098 0.000 0.870 70 N CB 1.089 39.522 38.487 -0.091 0.000 1.176 70 N HN 0.060 nan 8.380 nan 0.000 0.474 71 I N 2.074 122.516 120.570 -0.213 0.000 2.754 71 I HA -0.041 4.128 4.170 -0.003 0.000 0.285 71 I C -0.182 175.684 176.117 -0.418 0.000 1.166 71 I CA 0.078 61.169 61.300 -0.348 0.000 1.417 71 I CB 0.583 38.283 38.000 -0.500 0.000 1.382 71 I HN -0.161 nan 8.210 nan 0.000 0.588 72 K N 6.715 126.910 120.400 -0.341 0.000 2.159 72 K HA 0.435 4.754 4.320 -0.003 0.000 0.266 72 K C -1.348 175.028 176.600 -0.373 0.000 0.975 72 K CA -0.356 55.820 56.287 -0.185 0.000 0.865 72 K CB 1.323 33.873 32.500 0.083 0.000 1.087 72 K HN 0.302 nan 8.250 nan 0.000 0.446 73 F N 0.944 120.831 119.950 -0.106 0.000 2.470 73 F HA 0.615 5.140 4.527 -0.003 0.000 0.329 73 F C 0.167 175.582 175.800 -0.642 0.000 1.072 73 F CA -0.757 57.090 58.000 -0.256 0.000 0.989 73 F CB 1.920 40.827 39.000 -0.155 0.000 1.193 73 F HN 0.463 nan 8.300 nan 0.000 0.481 74 A N 2.790 125.256 122.820 -0.590 0.000 2.455 74 A HA 0.747 5.066 4.320 -0.003 0.000 0.300 74 A C -2.991 174.275 177.584 -0.530 0.000 1.040 74 A CA -1.878 49.578 52.037 -0.967 0.000 0.697 74 A CB 1.418 19.335 19.000 -1.804 0.000 1.265 74 A HN 0.350 nan 8.150 nan 0.000 0.407 75 P HA 0.366 nan 4.420 nan 0.000 0.271 75 P C -0.619 176.453 177.300 -0.380 0.000 1.216 75 P CA 0.062 62.885 63.100 -0.462 0.000 0.771 75 P CB 0.688 31.839 31.700 -0.915 0.000 0.864 76 M N 2.934 122.390 119.600 -0.241 0.000 2.073 76 M HA 0.570 5.049 4.480 -0.003 0.000 0.218 76 M C -1.601 174.660 176.300 -0.065 0.000 0.949 76 M CA -0.320 54.898 55.300 -0.137 0.000 0.722 76 M CB 0.236 32.779 32.600 -0.094 0.000 1.762 76 M HN 0.415 nan 8.290 nan 0.000 0.348 77 A N 0.538 123.305 122.820 -0.088 0.000 2.515 77 A HA 0.779 5.097 4.320 -0.003 0.000 0.296 77 A C -1.177 176.338 177.584 -0.116 0.000 1.094 77 A CA -0.704 51.260 52.037 -0.121 0.000 0.718 77 A CB 0.983 19.951 19.000 -0.054 0.000 1.307 77 A HN 0.555 nan 8.150 nan 0.000 0.408 78 H N 1.083 120.123 119.070 -0.051 0.000 2.964 78 H HA 0.168 4.722 4.556 -0.003 0.000 0.328 78 H C -0.343 174.927 175.328 -0.097 0.000 1.030 78 H CA 0.486 56.504 56.048 -0.050 0.000 1.445 78 H CB 0.397 30.153 29.762 -0.009 0.000 1.449 78 H HN 0.413 nan 8.280 nan 0.000 0.581 79 L N 5.885 127.095 121.223 -0.022 0.000 2.312 79 L HA 0.069 4.407 4.340 -0.003 0.000 0.287 79 L C 1.660 178.406 176.870 -0.206 0.000 1.091 79 L CA -0.261 54.441 54.840 -0.229 0.000 0.846 79 L CB 0.479 42.200 42.059 -0.564 0.000 1.219 79 L HN 0.484 nan 8.230 nan 0.000 0.439 80 L N 3.478 124.639 121.223 -0.103 0.000 2.131 80 L HA -0.097 4.242 4.340 -0.003 0.000 0.210 80 L C -0.429 176.470 176.870 0.048 0.000 1.092 80 L CA 0.996 55.803 54.840 -0.056 0.000 0.759 80 L CB -1.225 40.814 42.059 -0.034 0.000 0.903 80 L HN 0.530 nan 8.230 nan 0.000 0.435 81 P HA -0.112 nan 4.420 nan 0.000 0.230 81 P C 0.942 178.464 177.300 0.370 0.000 1.158 81 P CA 1.296 64.543 63.100 0.245 0.000 0.769 81 P CB -0.055 31.694 31.700 0.082 0.000 0.807 82 H N -2.721 116.373 119.070 0.040 0.000 2.539 82 H HA 0.209 4.763 4.556 -0.003 0.000 0.269 82 H C 0.796 176.163 175.328 0.065 0.000 0.980 82 H CA -0.310 55.674 56.048 -0.106 0.000 1.152 82 H CB 0.559 29.955 29.762 -0.610 0.000 1.407 82 H HN 0.078 nan 8.280 nan 0.000 0.564 83 Q N 0.148 120.075 119.800 0.212 0.000 2.456 83 Q HA 0.134 4.472 4.340 -0.003 0.000 0.283 83 Q C -1.148 174.854 176.000 0.002 0.000 1.084 83 Q CA -0.909 54.970 55.803 0.127 0.000 0.801 83 Q CB 1.239 29.982 28.738 0.007 0.000 1.434 83 Q HN 0.267 nan 8.270 nan 0.000 0.419 84 H N 3.202 122.233 119.070 -0.065 0.000 2.848 84 H HA 0.154 4.709 4.556 -0.002 0.000 0.317 84 H C -1.846 173.203 175.328 -0.466 0.000 1.046 84 H CA -1.267 54.599 56.048 -0.303 0.000 1.470 84 H CB 1.319 31.036 29.762 -0.075 0.000 1.483 84 H HN 0.472 nan 8.280 nan 0.000 0.548 85 P HA -0.050 nan 4.420 nan 0.000 0.223 85 P C 0.954 178.101 177.300 -0.255 0.000 1.151 85 P CA 1.407 64.127 63.100 -0.633 0.000 0.787 85 P CB 0.228 31.453 31.700 -0.792 0.000 0.788 86 A N -0.334 122.497 122.820 0.019 0.000 1.930 86 A HA -0.135 4.183 4.320 -0.003 0.000 0.215 86 A C 2.251 179.864 177.584 0.048 0.000 1.176 86 A CA 1.595 53.680 52.037 0.080 0.000 0.632 86 A CB -0.872 18.229 19.000 0.168 0.000 0.819 86 A HN 0.015 nan 8.150 nan 0.000 0.445 87 K N -0.397 120.047 120.400 0.073 0.000 2.057 87 K HA -0.062 4.257 4.320 -0.003 0.000 0.206 87 K C 1.746 178.335 176.600 -0.020 0.000 1.050 87 K CA 1.289 57.574 56.287 -0.004 0.000 0.935 87 K CB -0.481 32.018 32.500 -0.003 0.000 0.715 87 K HN 0.302 nan 8.250 nan 0.000 0.439 88 L N 0.507 121.700 121.223 -0.049 0.000 2.017 88 L HA 0.024 4.363 4.340 -0.003 0.000 0.208 88 L C 2.073 178.963 176.870 0.033 0.000 1.073 88 L CA 2.201 56.996 54.840 -0.074 0.000 0.745 88 L CB -1.169 40.795 42.059 -0.158 0.000 0.894 88 L HN 0.230 nan 8.230 nan 0.000 0.432 89 A N -1.609 121.219 122.820 0.014 0.000 1.908 89 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 89 A C 2.258 180.064 177.584 0.370 0.000 1.181 89 A CA 2.404 54.529 52.037 0.147 0.000 0.627 89 A CB -1.217 17.619 19.000 -0.272 0.000 0.818 89 A HN 0.522 nan 8.150 nan 0.000 0.445 90 T N -0.336 114.328 114.554 0.182 0.000 2.777 90 T HA -0.142 4.206 4.350 -0.003 0.000 0.266 90 T C 1.966 176.734 174.700 0.113 0.000 1.040 90 T CA 1.519 63.710 62.100 0.151 0.000 1.141 90 T CB -0.252 68.606 68.868 -0.017 0.000 0.868 90 T HN 0.429 nan 8.240 nan 0.000 0.444 91 M N 0.881 120.528 119.600 0.079 0.000 2.132 91 M HA -0.012 4.466 4.480 -0.003 0.000 0.263 91 M C 2.124 178.502 176.300 0.130 0.000 1.065 91 M CA 1.572 56.935 55.300 0.104 0.000 1.122 91 M CB -0.715 31.916 32.600 0.052 0.000 1.365 91 M HN 0.253 nan 8.290 nan 0.000 0.411 92 I N 0.048 120.712 120.570 0.157 0.000 2.163 92 I HA -0.226 3.942 4.170 -0.003 0.000 0.243 92 I C 2.527 178.600 176.117 -0.073 0.000 1.085 92 I CA 1.497 62.851 61.300 0.089 0.000 1.347 92 I CB -0.954 37.251 38.000 0.342 0.000 1.044 92 I HN 0.412 nan 8.210 nan 0.000 0.408 93 G N -0.498 108.379 108.800 0.128 0.000 2.402 93 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.216 93 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.216 93 G C 1.374 176.389 174.900 0.191 0.000 1.162 93 G CA 0.242 45.389 45.100 0.080 0.000 0.777 93 G HN 0.404 nan 8.290 nan 0.000 0.539 94 W N 0.912 122.257 121.300 0.075 0.000 2.335 94 W HA -0.024 4.634 4.660 -0.003 0.000 0.311 94 W C 2.235 178.732 176.519 -0.037 0.000 1.213 94 W CA 1.181 58.581 57.345 0.093 0.000 1.274 94 W CB -0.638 28.817 29.460 -0.008 0.000 1.148 94 W HN 0.163 nan 8.180 nan 0.000 0.498 95 L N 0.578 121.709 121.223 -0.154 0.000 2.017 95 L HA -0.151 4.188 4.340 -0.003 0.000 0.208 95 L C 2.726 179.303 176.870 -0.487 0.000 1.073 95 L CA 2.664 57.261 54.840 -0.405 0.000 0.745 95 L CB -1.648 40.208 42.059 -0.338 0.000 0.894 95 L HN 0.039 nan 8.230 nan 0.000 0.432 96 S N -1.162 114.177 115.700 -0.602 0.000 2.374 96 S HA -0.287 4.181 4.470 -0.003 0.000 0.227 96 S C 1.963 176.445 174.600 -0.197 0.000 1.037 96 S CA 1.804 59.728 58.200 -0.461 0.000 1.024 96 S CB -0.232 62.754 63.200 -0.357 0.000 0.861 96 S HN 0.681 nan 8.310 nan 0.000 0.456 97 Q N 0.033 119.800 119.800 -0.055 0.000 2.084 97 Q HA -0.025 4.313 4.340 -0.003 0.000 0.202 97 Q C 2.260 178.147 176.000 -0.189 0.000 0.978 97 Q CA 1.742 57.610 55.803 0.108 0.000 0.844 97 Q CB -0.302 28.588 28.738 0.254 0.000 0.898 97 Q HN 0.605 nan 8.270 nan 0.000 0.426 98 I N 0.550 120.919 120.570 -0.335 0.000 2.264 98 I HA -0.286 3.883 4.170 -0.003 0.000 0.248 98 I C 1.833 177.742 176.117 -0.347 0.000 1.111 98 I CA 1.144 62.210 61.300 -0.389 0.000 1.382 98 I CB -0.093 37.571 38.000 -0.561 0.000 1.060 98 I HN 0.198 nan 8.210 nan 0.000 0.418 99 L N 0.196 121.206 121.223 -0.354 0.000 2.599 99 L HA 0.023 4.362 4.340 -0.003 0.000 0.230 99 L C 0.370 176.943 176.870 -0.495 0.000 1.141 99 L CA 0.261 54.924 54.840 -0.295 0.000 0.877 99 L CB -0.393 41.586 42.059 -0.133 0.000 1.009 99 L HN 0.238 nan 8.230 nan 0.000 0.447 100 E N -0.010 119.660 120.200 -0.883 0.000 2.328 100 E HA -0.295 4.054 4.350 -0.003 0.000 0.233 100 E C 1.172 176.733 176.600 -1.731 0.000 1.219 100 E CA 0.234 55.479 56.400 -1.924 0.000 0.717 100 E CB -1.577 27.438 29.700 -1.142 0.000 1.210 100 E HN 0.673 nan 8.360 nan 0.000 0.381 101 G N 0.255 108.399 108.800 -1.095 0.000 2.179 101 G HA2 -0.406 3.553 3.960 -0.003 0.000 0.260 101 G HA3 -0.406 3.553 3.960 -0.003 0.000 0.260 101 G C 0.358 175.216 174.900 -0.069 0.000 0.977 101 G CA 0.356 45.244 45.100 -0.353 0.000 0.641 101 G HN 0.348 nan 8.290 nan 0.000 0.533 102 R N -0.176 120.261 120.500 -0.105 0.000 4.576 102 R HA 0.445 4.784 4.340 -0.003 0.000 0.185 102 R C -0.448 175.969 176.300 0.195 0.000 1.837 102 R CA 0.093 56.212 56.100 0.031 0.000 1.520 102 R CB -0.267 30.026 30.300 -0.011 0.000 1.403 102 R HN 0.490 nan 8.270 nan 0.000 0.831 103 Y N 1.242 121.588 120.300 0.077 0.000 2.474 103 Y HA 0.322 4.871 4.550 -0.003 0.000 0.326 103 Y C -1.684 174.321 175.900 0.174 0.000 1.160 103 Y CA -1.737 56.401 58.100 0.064 0.000 1.056 103 Y CB 1.150 39.605 38.460 -0.009 0.000 1.330 103 Y HN 0.171 nan 8.280 nan 0.000 0.447 104 F N 4.337 123.906 119.950 -0.634 0.000 2.664 104 F HA 0.811 5.336 4.527 -0.003 0.000 0.317 104 F C -2.398 172.965 175.800 -0.729 0.000 1.108 104 F CA -1.475 56.246 58.000 -0.465 0.000 0.957 104 F CB 1.507 40.386 39.000 -0.202 0.000 1.365 104 F HN 0.420 nan 8.300 nan 0.000 0.475 105 L N 2.413 123.471 121.223 -0.275 0.000 2.345 105 L HA 0.799 5.138 4.340 -0.003 0.000 0.274 105 L C -0.170 176.618 176.870 -0.137 0.000 0.999 105 L CA -0.275 54.422 54.840 -0.238 0.000 0.849 105 L CB 1.049 43.139 42.059 0.052 0.000 1.220 105 L HN 0.932 nan 8.230 nan 0.000 0.422 106 G N 5.993 114.669 108.800 -0.207 0.000 2.390 106 G HA2 0.521 4.480 3.960 -0.003 0.000 0.270 106 G HA3 0.521 4.480 3.960 -0.003 0.000 0.270 106 G C -0.479 174.375 174.900 -0.078 0.000 1.211 106 G CA -0.429 44.602 45.100 -0.116 0.000 0.842 106 G HN 0.887 nan 8.290 nan 0.000 0.519 107 I N 0.204 120.737 120.570 -0.062 0.000 2.646 107 I HA 0.988 5.156 4.170 -0.003 0.000 0.299 107 I C 0.178 176.287 176.117 -0.013 0.000 1.036 107 I CA -1.098 60.188 61.300 -0.024 0.000 1.074 107 I CB 2.615 40.590 38.000 -0.041 0.000 1.258 107 I HN 0.681 nan 8.210 nan 0.000 0.430 108 G N 2.291 111.083 108.800 -0.013 0.000 2.660 108 G HA2 0.603 4.562 3.960 -0.003 0.000 0.290 108 G HA3 0.603 4.562 3.960 -0.003 0.000 0.290 108 G C -0.284 174.587 174.900 -0.048 0.000 1.432 108 G CA -0.248 44.841 45.100 -0.017 0.000 0.807 108 G HN 0.897 nan 8.290 nan 0.000 0.485 109 A N -1.145 121.651 122.820 -0.041 0.000 1.997 109 A HA 0.635 4.954 4.320 -0.003 0.000 0.212 109 A C 1.428 178.956 177.584 -0.094 0.000 1.178 109 A CA 1.494 53.496 52.037 -0.059 0.000 0.698 109 A CB -0.453 18.536 19.000 -0.019 0.000 0.842 109 A HN 2.737 nan 8.150 nan 0.000 0.458 110 G N -1.911 106.853 108.800 -0.060 0.000 3.209 110 G HA2 0.338 4.296 3.960 -0.003 0.000 0.686 110 G HA3 0.338 4.296 3.960 -0.003 0.000 0.686 110 G C 0.203 175.118 174.900 0.026 0.000 1.065 110 G CA -0.275 44.820 45.100 -0.008 0.000 0.812 110 G HN 1.403 nan 8.290 nan 0.000 0.573 111 A N 2.056 124.867 122.820 -0.015 0.000 2.465 111 A HA 0.627 4.946 4.320 -0.003 0.000 0.255 111 A C 0.151 177.478 177.584 -0.427 0.000 1.274 111 A CA 0.164 52.064 52.037 -0.229 0.000 0.920 111 A CB 0.188 18.979 19.000 -0.349 0.000 1.033 111 A HN 0.973 nan 8.150 nan 0.000 0.516 112 Y N -0.408 119.953 120.300 0.103 0.000 2.575 112 Y HA 0.352 4.901 4.550 -0.001 0.000 0.326 112 Y C -1.909 174.077 175.900 0.143 0.000 0.979 112 Y CA -2.267 55.909 58.100 0.126 0.000 1.286 112 Y CB 1.193 39.758 38.460 0.175 0.000 1.093 112 Y HN 0.154 nan 8.280 nan 0.000 0.501 113 P HA -0.212 nan 4.420 nan 0.000 0.218 113 P C 1.157 178.584 177.300 0.213 0.000 1.146 113 P CA 1.615 64.823 63.100 0.181 0.000 0.813 113 P CB 0.367 32.141 31.700 0.123 0.000 0.778 114 Q N -0.902 119.019 119.800 0.201 0.000 2.124 114 Q HA -0.138 4.200 4.340 -0.003 0.000 0.202 114 Q C 2.176 178.303 176.000 0.212 0.000 0.977 114 Q CA 1.692 57.585 55.803 0.151 0.000 0.850 114 Q CB -0.616 28.192 28.738 0.117 0.000 0.901 114 Q HN 0.235 nan 8.270 nan 0.000 0.429 115 A N 0.441 123.419 122.820 0.264 0.000 1.930 115 A HA -0.095 4.224 4.320 -0.003 0.000 0.215 115 A C 2.277 180.019 177.584 0.263 0.000 1.176 115 A CA 1.226 53.427 52.037 0.273 0.000 0.632 115 A CB -0.284 18.929 19.000 0.356 0.000 0.819 115 A HN 0.236 nan 8.150 nan 0.000 0.445 116 S N -1.222 114.661 115.700 0.305 0.000 2.370 116 S HA -0.217 4.252 4.470 -0.003 0.000 0.226 116 S C 1.814 176.544 174.600 0.216 0.000 1.033 116 S CA 1.588 59.959 58.200 0.285 0.000 1.011 116 S CB -0.647 62.715 63.200 0.270 0.000 0.852 116 S HN 0.684 nan 8.310 nan 0.000 0.457 117 Y N 2.166 122.520 120.300 0.089 0.000 2.165 117 Y HA -0.179 4.369 4.550 -0.003 0.000 0.286 117 Y C 2.262 178.159 175.900 -0.006 0.000 1.155 117 Y CA 1.559 59.686 58.100 0.046 0.000 1.164 117 Y CB -0.434 38.053 38.460 0.046 0.000 0.978 117 Y HN 0.152 nan 8.280 nan 0.000 0.513 118 M N -1.033 118.661 119.600 0.157 0.000 2.144 118 M HA -0.281 4.197 4.480 -0.003 0.000 0.260 118 M C 0.915 177.021 176.300 -0.323 0.000 1.067 118 M CA 1.919 57.152 55.300 -0.112 0.000 1.095 118 M CB -0.521 31.936 32.600 -0.239 0.000 1.365 118 M HN 0.330 nan 8.290 nan 0.000 0.406 119 H N -0.829 118.163 119.070 -0.130 0.000 2.537 119 H HA 0.321 4.875 4.556 -0.003 0.000 0.295 119 H C 1.034 176.326 175.328 -0.060 0.000 1.054 119 H CA 0.514 56.489 56.048 -0.122 0.000 1.156 119 H CB -0.137 29.461 29.762 -0.273 0.000 1.468 119 H HN 0.536 nan 8.280 nan 0.000 0.551 120 G N 0.808 109.580 108.800 -0.046 0.000 2.132 120 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.228 120 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.228 120 G C -0.083 174.789 174.900 -0.046 0.000 1.000 120 G CA -0.072 44.979 45.100 -0.080 0.000 0.693 120 G HN 0.352 nan 8.290 nan 0.000 0.515 121 I N 1.231 121.798 120.570 -0.004 0.000 2.405 121 I HA 0.399 4.567 4.170 -0.003 0.000 0.280 121 I C 0.820 176.977 176.117 0.068 0.000 1.027 121 I CA -0.807 60.518 61.300 0.042 0.000 1.161 121 I CB 1.013 39.067 38.000 0.090 0.000 1.300 121 I HN 0.026 nan 8.210 nan 0.000 0.463 122 R N 4.225 124.752 120.500 0.046 0.000 2.641 122 R HA 0.257 4.595 4.340 -0.003 0.000 0.269 122 R C 0.318 176.688 176.300 0.117 0.000 1.074 122 R CA -0.477 55.692 56.100 0.115 0.000 1.133 122 R CB 0.178 30.526 30.300 0.081 0.000 1.029 122 R HN 0.525 nan 8.270 nan 0.000 0.488 123 N N 0.095 118.878 118.700 0.138 0.000 2.735 123 N HA -0.237 4.502 4.740 -0.003 0.000 0.248 123 N C 0.500 176.062 175.510 0.086 0.000 1.083 123 N CA 0.903 54.013 53.050 0.100 0.000 0.703 123 N CB -1.190 37.344 38.487 0.078 0.000 1.005 123 N HN 0.804 nan 8.380 nan 0.000 0.550 124 A N -0.177 122.704 122.820 0.102 0.000 1.948 124 A HA -0.059 4.259 4.320 -0.003 0.000 0.220 124 A C 2.333 179.954 177.584 0.061 0.000 1.177 124 A CA 2.159 54.247 52.037 0.086 0.000 0.636 124 A CB -0.763 18.305 19.000 0.114 0.000 0.815 124 A HN 0.542 nan 8.150 nan 0.000 0.449 125 G N -1.198 107.640 108.800 0.062 0.000 2.509 125 G HA2 0.009 3.967 3.960 -0.003 0.000 0.218 125 G HA3 0.009 3.967 3.960 -0.003 0.000 0.218 125 G C 0.838 175.765 174.900 0.044 0.000 1.124 125 G CA 0.696 45.823 45.100 0.046 0.000 0.776 125 G HN 0.709 nan 8.290 nan 0.000 0.547 126 Q N 1.125 120.954 119.800 0.048 0.000 2.241 126 Q HA 0.453 4.792 4.340 -0.003 0.000 0.254 126 Q C 0.116 176.139 176.000 0.039 0.000 0.917 126 Q CA -0.558 55.271 55.803 0.043 0.000 0.919 126 Q CB 1.379 30.145 28.738 0.046 0.000 1.237 126 Q HN 0.226 nan 8.270 nan 0.000 0.434 135 E N 1.248 121.447 120.200 -0.002 0.000 2.243 135 E HA 0.368 4.716 4.350 -0.003 0.000 0.260 135 E C -0.024 176.587 176.600 0.018 0.000 0.985 135 E CA -0.854 55.551 56.400 0.009 0.000 0.858 135 E CB 1.546 31.252 29.700 0.010 0.000 1.210 135 E HN 0.538 nan 8.360 nan 0.000 0.411 136 T N -0.956 113.617 114.554 0.032 0.000 2.860 136 T HA 0.179 4.527 4.350 -0.003 0.000 0.299 136 T C 0.201 174.946 174.700 0.075 0.000 1.045 136 T CA -0.713 61.416 62.100 0.047 0.000 1.071 136 T CB 0.504 69.401 68.868 0.049 0.000 0.985 136 T HN 0.222 nan 8.240 nan 0.000 0.537 137 K N 2.107 122.567 120.400 0.101 0.000 2.382 137 K HA 0.116 4.434 4.320 -0.003 0.000 0.275 137 K C 0.312 176.968 176.600 0.094 0.000 1.009 137 K CA -0.469 55.924 56.287 0.177 0.000 0.970 137 K CB 0.256 32.848 32.500 0.153 0.000 0.934 137 K HN 0.581 nan 8.250 nan 0.000 0.479 138 N N 3.751 122.513 118.700 0.103 0.000 2.469 138 N HA 0.096 4.835 4.740 -0.003 0.000 0.253 138 N C 0.639 176.105 175.510 -0.073 0.000 0.970 138 N CA -0.156 52.915 53.050 0.034 0.000 0.940 138 N CB 0.896 39.431 38.487 0.081 0.000 1.128 138 N HN 0.537 nan 8.380 nan 0.000 0.503 139 L N 2.762 123.953 121.223 -0.054 0.000 2.079 139 L HA -0.179 4.159 4.340 -0.003 0.000 0.210 139 L C 1.692 178.528 176.870 -0.057 0.000 1.081 139 L CA 0.936 55.732 54.840 -0.072 0.000 0.752 139 L CB -0.261 41.787 42.059 -0.017 0.000 0.896 139 L HN 0.530 nan 8.230 nan 0.000 0.433 140 N N -0.178 118.512 118.700 -0.017 0.000 2.188 140 N HA -0.159 4.580 4.740 -0.003 0.000 0.184 140 N C 1.442 176.965 175.510 0.021 0.000 1.018 140 N CA 1.196 54.253 53.050 0.012 0.000 0.858 140 N CB -0.285 38.218 38.487 0.026 0.000 0.989 140 N HN 0.293 nan 8.380 nan 0.000 0.426 141 D N 0.647 121.056 120.400 0.015 0.000 2.144 141 D HA -0.038 4.601 4.640 -0.003 0.000 0.200 141 D C 2.009 178.322 176.300 0.021 0.000 0.978 141 D CA 0.662 54.702 54.000 0.065 0.000 0.833 141 D CB -0.112 40.784 40.800 0.161 0.000 0.961 141 D HN 0.276 nan 8.370 nan 0.000 0.470 142 M N -0.043 119.415 119.600 -0.237 0.000 2.117 142 M HA -0.142 4.337 4.480 -0.003 0.000 0.262 142 M C 2.292 178.663 176.300 0.119 0.000 1.065 142 M CA 0.852 55.976 55.300 -0.294 0.000 1.114 142 M CB -0.175 32.120 32.600 -0.507 0.000 1.361 142 M HN -0.107 nan 8.290 nan 0.000 0.408 143 V N 0.391 120.341 119.914 0.060 0.000 2.287 143 V HA -0.305 3.813 4.120 -0.003 0.000 0.248 143 V C 2.365 178.531 176.094 0.119 0.000 1.053 143 V CA 1.940 64.291 62.300 0.086 0.000 1.027 143 V CB -0.737 31.120 31.823 0.058 0.000 0.646 143 V HN 0.439 nan 8.190 nan 0.000 0.447 144 R N -0.411 120.162 120.500 0.123 0.000 2.081 144 R HA -0.219 4.119 4.340 -0.003 0.000 0.235 144 R C 2.418 178.823 176.300 0.175 0.000 1.131 144 R CA 1.909 58.092 56.100 0.138 0.000 0.960 144 R CB -0.293 30.072 30.300 0.108 0.000 0.856 144 R HN 0.685 nan 8.270 nan 0.000 0.436 145 E N 0.140 120.478 120.200 0.231 0.000 2.072 145 E HA -0.151 4.198 4.350 -0.003 0.000 0.190 145 E C 1.951 178.731 176.600 0.300 0.000 0.982 145 E CA 1.165 57.750 56.400 0.309 0.000 0.803 145 E CB -0.000 29.978 29.700 0.464 0.000 0.755 145 E HN 0.119 nan 8.360 nan 0.000 0.453 146 S N 0.151 115.991 115.700 0.235 0.000 2.359 146 S HA -0.188 4.281 4.470 -0.003 0.000 0.224 146 S C 1.989 176.519 174.600 -0.118 0.000 1.035 146 S CA 1.296 59.409 58.200 -0.144 0.000 1.018 146 S CB -0.335 62.704 63.200 -0.269 0.000 0.876 146 S HN 0.365 nan 8.310 nan 0.000 0.448 147 L N 0.710 121.927 121.223 -0.009 0.000 2.056 147 L HA 0.107 4.446 4.340 -0.003 0.000 0.207 147 L C 2.001 178.842 176.870 -0.048 0.000 1.078 147 L CA 1.991 56.814 54.840 -0.028 0.000 0.749 147 L CB -1.099 41.012 42.059 0.087 0.000 0.901 147 L HN 0.501 nan 8.230 nan 0.000 0.433 148 F N 0.016 119.902 119.950 -0.108 0.000 2.091 148 F HA -0.279 4.246 4.527 -0.002 0.000 0.299 148 F C 2.135 177.774 175.800 -0.268 0.000 1.103 148 F CA 2.148 60.050 58.000 -0.165 0.000 1.228 148 F CB -0.261 38.647 39.000 -0.155 0.000 0.984 148 F HN 0.094 nan 8.300 nan 0.000 0.477 149 I N -0.118 120.375 120.570 -0.127 0.000 2.202 149 I HA -0.328 3.840 4.170 -0.003 0.000 0.242 149 I C 2.473 178.372 176.117 -0.364 0.000 1.091 149 I CA 1.442 62.615 61.300 -0.211 0.000 1.368 149 I CB -0.440 37.555 38.000 -0.008 0.000 1.058 149 I HN 0.196 nan 8.210 nan 0.000 0.410 150 M N -0.040 119.269 119.600 -0.485 0.000 2.117 150 M HA -0.221 4.257 4.480 -0.003 0.000 0.262 150 M C 2.158 177.768 176.300 -1.149 0.000 1.065 150 M CA 1.806 56.574 55.300 -0.888 0.000 1.114 150 M CB -0.663 31.308 32.600 -1.049 0.000 1.361 150 M HN 0.210 nan 8.290 nan 0.000 0.408 151 E N 0.643 120.406 120.200 -0.728 0.000 2.097 151 E HA -0.216 4.133 4.350 -0.003 0.000 0.196 151 E C 1.987 178.400 176.600 -0.311 0.000 1.000 151 E CA 1.375 57.574 56.400 -0.336 0.000 0.804 151 E CB -0.099 29.505 29.700 -0.160 0.000 0.740 151 E HN 0.498 nan 8.360 nan 0.000 0.454 152 K N 0.332 120.416 120.400 -0.527 0.000 2.103 152 K HA -0.037 4.281 4.320 -0.003 0.000 0.204 152 K C 2.164 178.610 176.600 -0.257 0.000 1.052 152 K CA 0.748 56.682 56.287 -0.588 0.000 0.945 152 K CB 0.018 31.711 32.500 -1.344 0.000 0.722 152 K HN 0.128 nan 8.250 nan 0.000 0.443 153 I N -0.009 120.480 120.570 -0.135 0.000 2.226 153 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 153 I C 1.860 177.975 176.117 -0.004 0.000 1.100 153 I CA 1.216 62.536 61.300 0.034 0.000 1.374 153 I CB -0.446 37.550 38.000 -0.007 0.000 1.057 153 I HN 0.328 nan 8.210 nan 0.000 0.413 154 W N 1.706 122.988 121.300 -0.030 0.000 2.392 154 W HA -0.127 4.531 4.660 -0.003 0.000 0.279 154 W C 2.408 178.869 176.519 -0.097 0.000 1.225 154 W CA 0.726 58.052 57.345 -0.032 0.000 1.233 154 W CB -0.843 28.615 29.460 -0.004 0.000 1.122 154 W HN 0.176 nan 8.180 nan 0.000 0.561 155 K N -0.026 120.399 120.400 0.042 0.000 2.366 155 K HA -0.017 4.301 4.320 -0.003 0.000 0.198 155 K C 0.693 177.189 176.600 -0.173 0.000 1.044 155 K CA 0.348 56.605 56.287 -0.050 0.000 0.973 155 K CB -0.080 32.368 32.500 -0.086 0.000 0.767 155 K HN -0.037 nan 8.250 nan 0.000 0.475 156 R N 1.306 121.572 120.500 -0.391 0.000 3.641 156 R HA -0.137 4.201 4.340 -0.003 0.000 0.286 156 R C -1.050 174.933 176.300 -0.529 0.000 1.153 156 R CA 0.668 56.230 56.100 -0.896 0.000 0.775 156 R CB -1.723 28.303 30.300 -0.456 0.000 1.215 156 R HN 0.260 nan 8.270 nan 0.000 0.474 157 E N 0.744 120.796 120.200 -0.248 0.000 2.191 157 E HA 0.291 4.640 4.350 -0.003 0.000 0.278 157 E C -2.308 174.453 176.600 0.269 0.000 0.972 157 E CA -2.327 54.089 56.400 0.026 0.000 0.804 157 E CB 1.306 31.017 29.700 0.017 0.000 1.110 157 E HN -0.086 nan 8.360 nan 0.000 0.394 158 P HA 0.067 nan 4.420 nan 0.000 0.268 158 P C -0.820 176.752 177.300 0.453 0.000 1.204 158 P CA 0.378 63.721 63.100 0.405 0.000 0.768 158 P CB 0.091 31.946 31.700 0.258 0.000 0.842 159 F N 1.371 121.453 119.950 0.219 0.000 2.741 159 F HA 0.751 5.276 4.527 -0.003 0.000 0.313 159 F C -2.197 173.786 175.800 0.304 0.000 1.153 159 F CA -1.303 56.822 58.000 0.208 0.000 0.931 159 F CB 1.160 40.241 39.000 0.135 0.000 1.335 159 F HN 0.170 nan 8.300 nan 0.000 0.460 160 F N 1.694 121.675 119.950 0.051 0.000 2.581 160 F HA 0.483 5.008 4.527 -0.003 0.000 0.311 160 F C -1.484 174.488 175.800 0.288 0.000 1.113 160 F CA -0.370 57.584 58.000 -0.076 0.000 0.935 160 F CB 1.692 40.674 39.000 -0.030 0.000 1.232 160 F HN 0.827 nan 8.300 nan 0.000 0.445 161 H N 4.785 123.703 119.070 -0.252 0.000 2.658 161 H HA 0.324 4.878 4.556 -0.003 0.000 0.337 161 H C -1.330 173.968 175.328 -0.049 0.000 1.009 161 H CA -0.587 55.534 56.048 0.121 0.000 1.231 161 H CB 1.638 31.646 29.762 0.411 0.000 1.508 161 H HN 0.730 nan 8.280 nan 0.000 0.517 162 E N 3.774 123.800 120.200 -0.290 0.000 2.028 162 E HA 0.264 4.612 4.350 -0.003 0.000 0.266 162 E C 0.077 176.421 176.600 -0.426 0.000 0.962 162 E CA -0.638 55.644 56.400 -0.197 0.000 0.784 162 E CB 1.425 31.139 29.700 0.024 0.000 1.114 162 E HN 0.670 nan 8.360 nan 0.000 0.414 163 G N 1.537 110.158 108.800 -0.299 0.000 2.557 163 G HA2 0.047 4.006 3.960 -0.003 0.000 0.302 163 G HA3 0.047 4.006 3.960 -0.003 0.000 0.302 163 G C 0.612 175.430 174.900 -0.137 0.000 1.311 163 G CA -0.386 44.612 45.100 -0.170 0.000 1.030 163 G HN 0.402 nan 8.290 nan 0.000 0.509 164 K N -1.557 118.735 120.400 -0.178 0.000 2.155 164 K HA 0.021 4.339 4.320 -0.003 0.000 0.203 164 K C 1.394 177.585 176.600 -0.683 0.000 1.052 164 K CA 1.209 57.216 56.287 -0.466 0.000 0.948 164 K CB -0.083 32.026 32.500 -0.651 0.000 0.728 164 K HN 0.611 nan 8.250 nan 0.000 0.448 165 Y N -1.931 118.224 120.300 -0.242 0.000 2.581 165 Y HA 0.196 4.744 4.550 -0.003 0.000 0.271 165 Y C 0.482 175.951 175.900 -0.718 0.000 1.100 165 Y CA -0.609 57.110 58.100 -0.636 0.000 1.281 165 Y CB 0.743 38.529 38.460 -1.125 0.000 1.237 165 Y HN -0.031 nan 8.280 nan 0.000 0.514 166 W N 0.264 121.632 121.300 0.114 0.000 3.118 166 W HA 0.320 4.978 4.660 -0.003 0.000 0.328 166 W C -1.462 175.071 176.519 0.023 0.000 1.239 166 W CA -0.970 56.397 57.345 0.037 0.000 1.176 166 W CB 1.381 30.760 29.460 -0.136 0.000 1.433 166 W HN -0.287 nan 8.180 nan 0.000 0.562 167 D N 0.761 121.339 120.400 0.297 0.000 2.185 167 D HA 0.706 5.344 4.640 -0.003 0.000 0.247 167 D C -0.467 175.873 176.300 0.066 0.000 1.027 167 D CA -0.054 53.998 54.000 0.088 0.000 0.861 167 D CB 2.208 43.089 40.800 0.135 0.000 1.202 167 D HN 0.432 nan 8.370 nan 0.000 0.453 168 A N 0.365 122.993 122.820 -0.319 0.000 2.586 168 A HA 0.842 5.161 4.320 -0.003 0.000 0.291 168 A C -0.624 176.540 177.584 -0.700 0.000 1.062 168 A CA -0.235 51.662 52.037 -0.233 0.000 0.666 168 A CB 1.871 20.892 19.000 0.036 0.000 1.281 168 A HN 0.671 nan 8.150 nan 0.000 0.421 169 G N -1.416 107.040 108.800 -0.574 0.000 2.554 169 G HA2 0.601 4.560 3.960 -0.003 0.000 0.306 169 G HA3 0.601 4.560 3.960 -0.003 0.000 0.306 169 G C -2.279 172.271 174.900 -0.584 0.000 1.320 169 G CA -0.311 44.199 45.100 -0.982 0.000 0.800 169 G HN 1.673 nan 8.290 nan 0.000 0.481 170 Y N 1.478 121.412 120.300 -0.610 0.000 2.354 170 Y HA 0.624 5.172 4.550 -0.003 0.000 0.330 170 Y C -2.387 173.491 175.900 -0.037 0.000 1.011 170 Y CA -1.876 56.142 58.100 -0.137 0.000 1.099 170 Y CB 2.906 41.430 38.460 0.106 0.000 1.179 170 Y HN 0.485 nan 8.280 nan 0.000 0.442 171 P HA 0.184 nan 4.420 nan 0.000 0.276 171 P C -0.980 176.262 177.300 -0.097 0.000 1.244 171 P CA -0.242 62.737 63.100 -0.202 0.000 0.801 171 P CB 1.368 32.929 31.700 -0.233 0.000 1.006 172 E N 0.692 120.892 120.200 -0.001 0.000 2.390 172 E HA 0.068 4.416 4.350 -0.003 0.000 0.261 172 E C 0.272 176.872 176.600 0.000 0.000 1.076 172 E CA -0.454 55.970 56.400 0.040 0.000 0.905 172 E CB 0.405 30.130 29.700 0.042 0.000 0.984 172 E HN 0.391 nan 8.360 nan 0.000 0.427 173 E N 1.491 121.708 120.200 0.028 0.000 2.467 173 E HA -0.069 4.279 4.350 -0.003 0.000 0.264 173 E C 0.023 176.623 176.600 -0.000 0.000 1.020 173 E CA 0.365 56.774 56.400 0.016 0.000 0.945 173 E CB 0.357 30.079 29.700 0.037 0.000 0.942 173 E HN 0.331 nan 8.360 nan 0.000 0.449 174 L N 1.965 123.182 121.223 -0.009 0.000 2.461 174 L HA -0.011 4.328 4.340 -0.003 0.000 0.272 174 L C 1.138 177.998 176.870 -0.016 0.000 1.197 174 L CA -0.183 54.645 54.840 -0.021 0.000 0.836 174 L CB 0.114 42.152 42.059 -0.035 0.000 1.105 174 L HN 0.545 nan 8.230 nan 0.000 0.477 181 E N 1.337 121.538 120.200 0.001 0.000 2.676 181 E HA -0.014 4.334 4.350 -0.003 0.000 0.318 181 E C 0.952 177.533 176.600 -0.032 0.000 1.514 181 E CA 0.267 56.665 56.400 -0.003 0.000 1.667 181 E CB 0.144 29.841 29.700 -0.005 0.000 1.336 181 E HN 0.434 nan 8.360 nan 0.000 0.492 182 Q N -1.773 117.991 119.800 -0.061 0.000 2.185 182 Q HA 0.103 4.441 4.340 -0.003 0.000 0.234 182 Q C 0.790 176.635 176.000 -0.259 0.000 0.819 182 Q CA 0.107 55.818 55.803 -0.153 0.000 0.961 182 Q CB 0.304 28.925 28.738 -0.194 0.000 1.140 182 Q HN 0.358 nan 8.270 nan 0.000 0.492 183 H N -0.035 119.030 119.070 -0.008 0.000 2.893 183 H HA 0.317 4.872 4.556 -0.003 0.000 0.270 183 H C -0.070 175.252 175.328 -0.010 0.000 1.095 183 H CA -0.602 55.440 56.048 -0.009 0.000 1.186 183 H CB 0.852 30.610 29.762 -0.008 0.000 1.562 183 H HN -0.010 nan 8.280 nan 0.000 0.536 184 K N 1.002 121.452 120.400 0.084 0.000 2.229 184 K HA 0.065 4.383 4.320 -0.003 0.000 0.250 184 K C -0.005 176.615 176.600 0.034 0.000 1.016 184 K CA -0.046 56.272 56.287 0.051 0.000 0.866 184 K CB 0.681 33.200 32.500 0.032 0.000 1.028 184 K HN 0.116 nan 8.250 nan 0.000 0.514 185 L N 1.461 122.703 121.223 0.032 0.000 2.426 185 L HA 0.077 4.415 4.340 -0.003 0.000 0.271 185 L C 0.641 177.506 176.870 -0.008 0.000 1.169 185 L CA -0.423 54.429 54.840 0.020 0.000 0.836 185 L CB 0.861 42.943 42.059 0.039 0.000 1.112 185 L HN 0.704 nan 8.230 nan 0.000 0.465 186 A N 2.160 124.949 122.820 -0.053 0.000 2.492 186 A HA 0.047 4.365 4.320 -0.003 0.000 0.236 186 A C -0.138 177.297 177.584 -0.249 0.000 1.078 186 A CA -0.055 51.842 52.037 -0.234 0.000 0.773 186 A CB 0.087 18.872 19.000 -0.360 0.000 1.023 186 A HN 0.734 nan 8.150 nan 0.000 0.504 187 D N 0.770 120.918 120.400 -0.420 0.000 2.464 187 D HA 0.432 5.070 4.640 -0.003 0.000 0.243 187 D C -0.950 175.149 176.300 -0.335 0.000 1.104 187 D CA -0.202 53.666 54.000 -0.221 0.000 0.883 187 D CB -0.070 40.666 40.800 -0.107 0.000 1.050 187 D HN 0.316 nan 8.370 nan 0.000 0.524 188 F N 1.389 121.437 119.950 0.163 0.000 2.750 188 F HA 0.119 4.644 4.527 -0.003 0.000 0.297 188 F C 1.392 177.318 175.800 0.211 0.000 1.138 188 F CA -0.721 57.395 58.000 0.193 0.000 1.346 188 F CB 0.260 39.358 39.000 0.163 0.000 0.965 188 F HN 0.142 nan 8.300 nan 0.000 0.514 189 S N 0.392 116.252 115.700 0.265 0.000 2.573 189 S HA 0.246 4.714 4.470 -0.003 0.000 0.277 189 S C -2.451 172.207 174.600 0.097 0.000 1.346 189 S CA -1.223 57.092 58.200 0.192 0.000 1.034 189 S CB 0.671 63.932 63.200 0.102 0.000 0.879 189 S HN -0.067 nan 8.310 nan 0.000 0.528 190 P HA 0.054 nan 4.420 nan 0.000 0.274 190 P C -0.084 177.249 177.300 0.055 0.000 1.260 190 P CA -0.772 62.274 63.100 -0.090 0.000 0.793 190 P CB 0.289 31.781 31.700 -0.347 0.000 1.048 191 W N 0.684 121.929 121.300 -0.092 0.000 2.295 191 W HA 0.145 4.803 4.660 -0.003 0.000 0.335 191 W C 0.912 177.409 176.519 -0.037 0.000 1.351 191 W CA 1.572 58.889 57.345 -0.046 0.000 1.273 191 W CB -0.177 29.262 29.460 -0.035 0.000 1.214 191 W HN 0.830 nan 8.180 nan 0.000 0.563 192 G N 3.186 111.681 108.800 -0.508 0.000 2.205 192 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.261 192 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.261 192 G C 0.957 175.747 174.900 -0.184 0.000 0.980 192 G CA 0.737 45.611 45.100 -0.378 0.000 0.632 192 G HN 1.926 nan 8.290 nan 0.000 0.533 193 G N -1.127 107.601 108.800 -0.120 0.000 2.176 193 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.253 193 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.253 193 G C 0.250 175.129 174.900 -0.035 0.000 0.979 193 G CA 1.324 46.385 45.100 -0.065 0.000 0.641 193 G HN 0.990 nan 8.290 nan 0.000 0.530 194 K N 0.276 120.649 120.400 -0.045 0.000 2.221 194 K HA 0.749 5.068 4.320 -0.003 0.000 0.243 194 K C 0.618 177.161 176.600 -0.096 0.000 0.968 194 K CA -0.225 56.046 56.287 -0.026 0.000 0.846 194 K CB 1.960 34.456 32.500 -0.007 0.000 1.141 194 K HN 0.584 nan 8.250 nan 0.000 0.434 195 A N 3.106 125.891 122.820 -0.060 0.000 2.561 195 A HA 0.140 4.458 4.320 -0.003 0.000 0.234 195 A C -1.866 175.597 177.584 -0.201 0.000 1.055 195 A CA -0.609 51.293 52.037 -0.224 0.000 0.756 195 A CB -0.800 18.285 19.000 0.142 0.000 0.986 195 A HN 0.417 nan 8.150 nan 0.000 0.505 196 P HA 0.058 nan 4.420 nan 0.000 0.270 196 P C -0.129 177.188 177.300 0.029 0.000 1.223 196 P CA -0.275 62.798 63.100 -0.045 0.000 0.785 196 P CB 0.374 32.103 31.700 0.048 0.000 0.923 197 E N 1.030 121.283 120.200 0.088 0.000 2.413 197 E HA 0.121 4.469 4.350 -0.003 0.000 0.263 197 E C -0.565 176.083 176.600 0.081 0.000 1.015 197 E CA -0.184 56.269 56.400 0.088 0.000 0.916 197 E CB 0.114 29.849 29.700 0.058 0.000 0.947 197 E HN 0.296 nan 8.360 nan 0.000 0.440 198 I N 2.942 123.523 120.570 0.017 0.000 2.460 198 I HA 0.475 4.643 4.170 -0.003 0.000 0.298 198 I C -0.167 175.852 176.117 -0.164 0.000 0.989 198 I CA -0.558 60.626 61.300 -0.193 0.000 1.173 198 I CB 1.786 39.412 38.000 -0.623 0.000 1.338 198 I HN 0.563 nan 8.210 nan 0.000 0.456 199 A N 5.667 128.423 122.820 -0.106 0.000 2.413 199 A HA 0.918 5.237 4.320 -0.003 0.000 0.307 199 A C -0.924 176.655 177.584 -0.009 0.000 1.087 199 A CA -0.554 51.504 52.037 0.036 0.000 0.750 199 A CB 1.887 21.009 19.000 0.204 0.000 1.296 199 A HN 0.598 nan 8.150 nan 0.000 0.423 200 V N -1.105 118.865 119.914 0.094 0.000 2.971 200 V HA 0.898 5.016 4.120 -0.003 0.000 0.309 200 V C -0.137 176.025 176.094 0.113 0.000 1.130 200 V CA -0.086 62.272 62.300 0.097 0.000 0.964 200 V CB 1.225 33.144 31.823 0.160 0.000 1.029 200 V HN 1.394 nan 8.190 nan 0.000 0.427 201 T N 0.289 114.903 114.554 0.100 0.000 2.934 201 T HA 0.879 5.227 4.350 -0.003 0.000 0.283 201 T C 0.187 174.946 174.700 0.099 0.000 1.005 201 T CA -0.030 62.141 62.100 0.118 0.000 1.041 201 T CB 1.434 70.385 68.868 0.138 0.000 1.042 201 T HN 1.827 nan 8.240 nan 0.000 0.505 202 G N -0.057 108.809 108.800 0.110 0.000 2.620 202 G HA2 0.592 4.550 3.960 -0.003 0.000 0.301 202 G HA3 0.592 4.550 3.960 -0.003 0.000 0.301 202 G C -0.826 174.246 174.900 0.287 0.000 1.347 202 G CA -0.847 44.293 45.100 0.067 0.000 0.971 202 G HN 0.707 nan 8.290 nan 0.000 0.488 203 F N 1.733 121.765 119.950 0.137 0.000 2.463 203 F HA 0.308 4.833 4.527 -0.004 0.000 0.271 203 F C 1.676 177.571 175.800 0.157 0.000 0.888 203 F CA 0.824 58.907 58.000 0.139 0.000 1.149 203 F CB 0.124 39.135 39.000 0.018 0.000 1.071 203 F HN 0.549 nan 8.300 nan 0.000 0.802 204 S N 0.311 116.160 115.700 0.247 0.000 2.576 204 S HA -0.066 4.403 4.470 -0.003 0.000 0.272 204 S C 0.919 175.594 174.600 0.124 0.000 1.352 204 S CA -0.012 58.275 58.200 0.145 0.000 1.021 204 S CB 0.156 63.475 63.200 0.199 0.000 0.887 204 S HN 0.490 nan 8.310 nan 0.000 0.542 205 Y N 2.458 122.731 120.300 -0.045 0.000 2.081 205 Y HA -0.102 4.448 4.550 -0.001 0.000 0.280 205 Y C 0.939 176.882 175.900 0.071 0.000 1.163 205 Y CA 1.982 60.059 58.100 -0.039 0.000 1.135 205 Y CB -0.164 38.254 38.460 -0.070 0.000 0.970 205 Y HN 0.637 nan 8.280 nan 0.000 0.498 206 N N 1.156 119.910 118.700 0.090 0.000 2.949 206 N HA 0.063 4.801 4.740 -0.003 0.000 0.243 206 N C -1.193 174.322 175.510 0.007 0.000 1.113 206 N CA 0.054 53.103 53.050 -0.002 0.000 0.980 206 N CB 0.807 39.355 38.487 0.101 0.000 1.256 206 N HN 0.069 nan 8.380 nan 0.000 0.508 207 S N 1.791 117.462 115.700 -0.048 0.000 2.474 207 S HA 0.252 4.720 4.470 -0.003 0.000 0.276 207 S C -1.297 173.264 174.600 -0.065 0.000 1.227 207 S CA -1.309 56.848 58.200 -0.072 0.000 1.050 207 S CB 0.872 63.927 63.200 -0.241 0.000 0.939 207 S HN 0.261 nan 8.310 nan 0.000 0.490 208 P HA -0.011 nan 4.420 nan 0.000 0.221 208 P C 1.264 178.559 177.300 -0.009 0.000 1.150 208 P CA 0.717 63.810 63.100 -0.012 0.000 0.800 208 P CB 0.096 31.801 31.700 0.008 0.000 0.787 209 S N -0.755 114.941 115.700 -0.007 0.000 2.368 209 S HA -0.110 4.358 4.470 -0.003 0.000 0.225 209 S C 1.870 176.483 174.600 0.022 0.000 1.030 209 S CA 1.167 59.383 58.200 0.027 0.000 0.999 209 S CB -0.755 62.465 63.200 0.033 0.000 0.844 209 S HN 0.071 nan 8.310 nan 0.000 0.459 210 M N 1.143 120.706 119.600 -0.063 0.000 2.108 210 M HA -0.066 4.413 4.480 -0.003 0.000 0.261 210 M C 2.196 178.501 176.300 0.009 0.000 1.066 210 M CA 1.357 56.637 55.300 -0.034 0.000 1.107 210 M CB -1.159 31.326 32.600 -0.191 0.000 1.356 210 M HN 0.288 nan 8.290 nan 0.000 0.406 211 R N 0.271 120.742 120.500 -0.048 0.000 2.070 211 R HA -0.182 4.156 4.340 -0.003 0.000 0.233 211 R C 2.273 178.519 176.300 -0.090 0.000 1.137 211 R CA 1.429 57.481 56.100 -0.080 0.000 0.945 211 R CB -0.476 29.784 30.300 -0.066 0.000 0.845 211 R HN 0.258 nan 8.270 nan 0.000 0.430 212 L N 0.835 122.032 121.223 -0.043 0.000 2.012 212 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 212 L C 2.287 179.078 176.870 -0.132 0.000 1.073 212 L CA 2.324 57.133 54.840 -0.052 0.000 0.748 212 L CB -0.703 41.382 42.059 0.043 0.000 0.891 212 L HN 0.263 nan 8.230 nan 0.000 0.431 213 A N -0.625 122.208 122.820 0.021 0.000 1.933 213 A HA -0.066 4.252 4.320 -0.003 0.000 0.218 213 A C 2.335 179.835 177.584 -0.140 0.000 1.175 213 A CA 1.574 53.672 52.037 0.103 0.000 0.628 213 A CB -1.595 17.645 19.000 0.399 0.000 0.814 213 A HN 0.560 nan 8.150 nan 0.000 0.444 214 G N -0.575 108.022 108.800 -0.338 0.000 2.421 214 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.216 214 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.216 214 G C 1.415 176.067 174.900 -0.413 0.000 1.171 214 G CA 1.026 45.666 45.100 -0.767 0.000 0.775 214 G HN 0.620 nan 8.290 nan 0.000 0.543 215 E N -0.002 120.024 120.200 -0.289 0.000 2.070 215 E HA -0.110 4.238 4.350 -0.003 0.000 0.197 215 E C 2.463 178.955 176.600 -0.179 0.000 1.004 215 E CA 0.931 57.217 56.400 -0.190 0.000 0.805 215 E CB -0.028 29.568 29.700 -0.174 0.000 0.744 215 E HN 0.314 nan 8.360 nan 0.000 0.451 216 R N -0.271 119.963 120.500 -0.443 0.000 2.362 216 R HA 0.161 4.499 4.340 -0.003 0.000 0.227 216 R C 0.222 176.131 176.300 -0.652 0.000 0.905 216 R CA 0.039 55.761 56.100 -0.629 0.000 1.067 216 R CB -0.002 29.555 30.300 -1.238 0.000 1.078 216 R HN 0.233 nan 8.270 nan 0.000 0.516 217 N N 0.398 118.754 118.700 -0.574 0.000 2.776 217 N HA -0.162 4.576 4.740 -0.003 0.000 0.250 217 N C -0.828 174.694 175.510 0.021 0.000 1.112 217 N CA -0.161 52.618 53.050 -0.450 0.000 0.733 217 N CB -0.470 37.478 38.487 -0.898 0.000 1.097 217 N HN -0.026 nan 8.380 nan 0.000 0.558 218 F N 1.504 121.468 119.950 0.024 0.000 2.440 218 F HA 0.219 4.744 4.527 -0.003 0.000 0.323 218 F C 1.335 177.236 175.800 0.168 0.000 1.192 218 F CA -0.426 57.632 58.000 0.097 0.000 1.252 218 F CB 0.308 39.374 39.000 0.110 0.000 1.214 218 F HN -0.079 nan 8.300 nan 0.000 0.578 219 K N 4.224 124.811 120.400 0.312 0.000 2.339 219 K HA 0.221 4.540 4.320 -0.003 0.000 0.286 219 K C -2.673 174.025 176.600 0.163 0.000 1.050 219 K CA -1.449 54.940 56.287 0.170 0.000 0.956 219 K CB 0.554 33.081 32.500 0.045 0.000 0.990 219 K HN 0.189 nan 8.250 nan 0.000 0.475 220 P HA 0.152 nan 4.420 nan 0.000 0.294 220 P C -1.138 176.279 177.300 0.196 0.000 1.294 220 P CA -0.564 62.567 63.100 0.052 0.000 0.827 220 P CB 1.494 33.007 31.700 -0.311 0.000 0.992 221 V N 2.736 122.759 119.914 0.182 0.000 2.380 221 V HA 0.264 4.383 4.120 -0.003 0.000 0.286 221 V C 0.158 176.361 176.094 0.183 0.000 1.015 221 V CA -0.324 62.072 62.300 0.159 0.000 0.834 221 V CB 1.331 33.234 31.823 0.134 0.000 1.009 221 V HN 0.479 nan 8.190 nan 0.000 0.428 222 S N 5.427 121.239 115.700 0.187 0.000 2.508 222 S HA 0.674 5.142 4.470 -0.003 0.000 0.284 222 S C -0.178 174.488 174.600 0.110 0.000 1.192 222 S CA -0.413 57.947 58.200 0.267 0.000 1.070 222 S CB 1.406 64.855 63.200 0.415 0.000 1.004 222 S HN 0.550 nan 8.310 nan 0.000 0.493 223 I N 3.318 124.002 120.570 0.189 0.000 2.312 223 I HA 0.231 4.400 4.170 -0.003 0.000 0.291 223 I C -0.134 176.039 176.117 0.093 0.000 1.031 223 I CA -0.483 60.940 61.300 0.205 0.000 1.293 223 I CB 0.375 38.606 38.000 0.386 0.000 1.403 223 I HN 0.550 nan 8.210 nan 0.000 0.484 224 F N 6.747 126.607 119.950 -0.150 0.000 2.578 224 F HA 0.063 4.589 4.527 -0.001 0.000 0.381 224 F C 1.217 177.022 175.800 0.008 0.000 1.069 224 F CA 0.192 58.061 58.000 -0.219 0.000 1.231 224 F CB 0.686 39.381 39.000 -0.508 0.000 1.086 224 F HN 0.538 nan 8.300 nan 0.000 0.564 225 S N 3.586 118.746 115.700 -0.899 0.000 2.900 225 S HA 0.612 5.081 4.470 -0.003 0.000 0.253 225 S C 0.209 174.135 174.600 -1.124 0.000 1.029 225 S CA 0.003 57.620 58.200 -0.971 0.000 1.096 225 S CB -0.338 62.112 63.200 -1.251 0.000 1.067 225 S HN 1.632 nan 8.310 nan 0.000 0.610 226 G N 0.829 108.752 108.800 -1.463 0.000 2.392 226 G HA2 0.009 3.968 3.960 -0.003 0.000 0.677 226 G HA3 0.009 3.968 3.960 -0.003 0.000 0.677 226 G C -0.018 174.698 174.900 -0.307 0.000 1.334 226 G CA -0.472 44.207 45.100 -0.701 0.000 0.961 226 G HN 0.298 nan 8.290 nan 0.000 0.616 227 L N -0.086 121.175 121.223 0.063 0.000 2.056 227 L HA 0.011 4.349 4.340 -0.003 0.000 0.207 227 L C 2.527 179.456 176.870 0.099 0.000 1.078 227 L CA 1.772 56.723 54.840 0.184 0.000 0.749 227 L CB -0.360 41.820 42.059 0.202 0.000 0.901 227 L HN 0.589 nan 8.230 nan 0.000 0.433 228 D N 0.325 120.761 120.400 0.060 0.000 2.097 228 D HA -0.143 4.496 4.640 -0.003 0.000 0.197 228 D C 2.278 178.641 176.300 0.105 0.000 0.984 228 D CA 1.568 55.644 54.000 0.126 0.000 0.826 228 D CB -0.116 40.776 40.800 0.152 0.000 0.973 228 D HN 0.292 nan 8.370 nan 0.000 0.460 229 A N 0.732 123.541 122.820 -0.019 0.000 1.902 229 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 229 A C 2.141 179.496 177.584 -0.382 0.000 1.181 229 A CA 0.926 52.800 52.037 -0.270 0.000 0.623 229 A CB -0.728 18.005 19.000 -0.445 0.000 0.818 229 A HN 0.197 nan 8.150 nan 0.000 0.443 230 L N 0.120 121.223 121.223 -0.200 0.000 2.012 230 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 230 L C 2.313 179.257 176.870 0.123 0.000 1.073 230 L CA 2.223 57.060 54.840 -0.005 0.000 0.748 230 L CB -0.552 41.639 42.059 0.220 0.000 0.891 230 L HN 0.379 nan 8.230 nan 0.000 0.431 231 K N -1.219 119.250 120.400 0.114 0.000 2.057 231 K HA -0.212 4.107 4.320 -0.003 0.000 0.207 231 K C 2.260 178.931 176.600 0.120 0.000 1.049 231 K CA 1.357 57.735 56.287 0.152 0.000 0.931 231 K CB -0.219 32.360 32.500 0.131 0.000 0.714 231 K HN 0.103 nan 8.250 nan 0.000 0.440 232 R N 1.058 121.551 120.500 -0.013 0.000 2.075 232 R HA -0.088 4.250 4.340 -0.003 0.000 0.232 232 R C 1.892 178.194 176.300 0.004 0.000 1.126 232 R CA 1.616 57.634 56.100 -0.137 0.000 0.963 232 R CB -0.529 29.396 30.300 -0.624 0.000 0.858 232 R HN 0.429 nan 8.270 nan 0.000 0.435 233 H N -1.758 117.264 119.070 -0.081 0.000 2.265 233 H HA -0.256 4.298 4.556 -0.003 0.000 0.295 233 H C 1.751 177.105 175.328 0.043 0.000 1.084 233 H CA 1.345 57.388 56.048 -0.009 0.000 1.261 233 H CB -0.382 29.422 29.762 0.071 0.000 1.360 233 H HN 0.399 nan 8.280 nan 0.000 0.487 234 W N 2.487 123.818 121.300 0.051 0.000 2.358 234 W HA -0.198 4.460 4.660 -0.003 0.000 0.303 234 W C 2.397 178.946 176.519 0.050 0.000 1.208 234 W CA 1.810 59.143 57.345 -0.020 0.000 1.274 234 W CB 0.078 29.532 29.460 -0.010 0.000 1.138 234 W HN 0.425 nan 8.180 nan 0.000 0.515 235 E N -0.032 120.170 120.200 0.004 0.000 2.072 235 E HA -0.190 4.158 4.350 -0.003 0.000 0.191 235 E C 1.937 178.442 176.600 -0.158 0.000 0.985 235 E CA 1.686 58.025 56.400 -0.102 0.000 0.801 235 E CB -0.981 28.720 29.700 0.002 0.000 0.750 235 E HN 0.045 nan 8.360 nan 0.000 0.452 236 V N 0.749 120.598 119.914 -0.109 0.000 2.255 236 V HA -0.300 3.818 4.120 -0.003 0.000 0.247 236 V C 2.312 178.307 176.094 -0.166 0.000 1.051 236 V CA 2.224 64.454 62.300 -0.118 0.000 1.018 236 V CB -0.900 30.868 31.823 -0.092 0.000 0.641 236 V HN 0.396 nan 8.190 nan 0.000 0.445 237 Y N 2.068 122.174 120.300 -0.323 0.000 2.097 237 Y HA -0.309 4.239 4.550 -0.003 0.000 0.282 237 Y C 2.882 178.479 175.900 -0.505 0.000 1.152 237 Y CA 2.333 60.193 58.100 -0.400 0.000 1.136 237 Y CB -0.450 37.736 38.460 -0.458 0.000 0.975 237 Y HN 0.377 nan 8.280 nan 0.000 0.498 238 S N 0.338 115.653 115.700 -0.642 0.000 2.368 238 S HA -0.278 4.190 4.470 -0.003 0.000 0.225 238 S C 1.877 176.246 174.600 -0.386 0.000 1.030 238 S CA 1.266 59.086 58.200 -0.634 0.000 0.999 238 S CB -0.947 61.806 63.200 -0.746 0.000 0.844 238 S HN 0.809 nan 8.310 nan 0.000 0.459 239 E N 2.467 122.488 120.200 -0.298 0.000 2.077 239 E HA -0.108 4.240 4.350 -0.003 0.000 0.193 239 E C 2.138 178.613 176.600 -0.209 0.000 0.989 239 E CA 1.094 57.374 56.400 -0.201 0.000 0.800 239 E CB -0.662 28.954 29.700 -0.140 0.000 0.746 239 E HN 0.607 nan 8.360 nan 0.000 0.452 240 A N 1.645 124.313 122.820 -0.253 0.000 1.930 240 A HA 0.027 4.345 4.320 -0.003 0.000 0.217 240 A C 2.485 179.907 177.584 -0.269 0.000 1.175 240 A CA 1.756 53.647 52.037 -0.243 0.000 0.627 240 A CB -0.712 18.138 19.000 -0.250 0.000 0.815 240 A HN 0.452 nan 8.150 nan 0.000 0.443 241 A N 0.310 122.900 122.820 -0.384 0.000 1.855 241 A HA -0.038 4.281 4.320 -0.003 0.000 0.215 241 A C 2.018 179.499 177.584 -0.172 0.000 1.191 241 A CA 1.541 53.402 52.037 -0.293 0.000 0.613 241 A CB -0.531 18.195 19.000 -0.457 0.000 0.829 241 A HN 0.388 nan 8.150 nan 0.000 0.442 242 I N 0.284 120.748 120.570 -0.177 0.000 2.091 242 I HA -0.277 3.892 4.170 -0.003 0.000 0.239 242 I C 2.507 178.540 176.117 -0.141 0.000 1.061 242 I CA 2.244 63.465 61.300 -0.131 0.000 1.317 242 I CB -1.594 36.341 38.000 -0.109 0.000 1.031 242 I HN 0.555 nan 8.210 nan 0.000 0.401 243 E N 1.741 121.856 120.200 -0.141 0.000 2.086 243 E HA -0.232 4.116 4.350 -0.003 0.000 0.200 243 E C 1.943 178.450 176.600 -0.155 0.000 1.012 243 E CA 2.315 58.638 56.400 -0.129 0.000 0.812 243 E CB -0.324 29.305 29.700 -0.118 0.000 0.743 243 E HN 0.432 nan 8.360 nan 0.000 0.453 244 A N -1.111 121.593 122.820 -0.194 0.000 2.208 244 A HA 0.392 4.710 4.320 -0.003 0.000 0.209 244 A C 1.748 179.052 177.584 -0.467 0.000 1.161 244 A CA 0.941 52.821 52.037 -0.263 0.000 0.782 244 A CB -0.488 18.396 19.000 -0.193 0.000 0.816 244 A HN 0.727 nan 8.150 nan 0.000 0.477 245 G N -1.386 107.178 108.800 -0.393 0.000 2.148 245 G HA2 -0.157 3.802 3.960 -0.003 0.000 0.203 245 G HA3 -0.157 3.802 3.960 -0.003 0.000 0.203 245 G C -0.036 174.638 174.900 -0.377 0.000 0.993 245 G CA 0.107 44.991 45.100 -0.359 0.000 0.661 245 G HN 0.649 nan 8.290 nan 0.000 0.518 246 H N 0.296 119.312 119.070 -0.090 0.000 2.508 246 H HA 0.592 5.146 4.556 -0.003 0.000 0.344 246 H C -0.078 175.215 175.328 -0.059 0.000 1.192 246 H CA 0.344 56.348 56.048 -0.073 0.000 1.290 246 H CB 1.193 30.894 29.762 -0.102 0.000 1.571 246 H HN 0.092 nan 8.280 nan 0.000 0.555 247 T N 4.200 118.824 114.554 0.117 0.000 2.738 247 T HA 0.242 4.591 4.350 -0.003 0.000 0.298 247 T C -2.229 172.543 174.700 0.120 0.000 0.962 247 T CA -1.298 60.852 62.100 0.085 0.000 0.972 247 T CB 0.561 69.477 68.868 0.080 0.000 0.928 247 T HN 0.270 nan 8.240 nan 0.000 0.474 248 P HA 0.238 nan 4.420 nan 0.000 0.267 248 P C -0.694 176.838 177.300 0.388 0.000 1.209 248 P CA -0.169 63.069 63.100 0.231 0.000 0.763 248 P CB 0.420 32.167 31.700 0.080 0.000 0.816 249 D N 2.273 122.960 120.400 0.478 0.000 2.462 249 D HA 0.156 4.795 4.640 -0.003 0.000 0.245 249 D C 0.831 177.319 176.300 0.313 0.000 1.122 249 D CA -0.603 53.595 54.000 0.330 0.000 0.864 249 D CB 0.824 41.745 40.800 0.201 0.000 1.098 249 D HN 0.070 nan 8.370 nan 0.000 0.541 250 R N 1.268 121.825 120.500 0.094 0.000 2.193 250 R HA -0.097 4.241 4.340 -0.003 0.000 0.229 250 R C 1.806 178.027 176.300 -0.132 0.000 1.110 250 R CA 1.303 57.200 56.100 -0.339 0.000 0.988 250 R CB 0.128 30.123 30.300 -0.508 0.000 0.871 250 R HN 0.485 nan 8.270 nan 0.000 0.458 251 S N -0.061 115.627 115.700 -0.020 0.000 2.507 251 S HA -0.075 4.393 4.470 -0.003 0.000 0.235 251 S C 1.680 176.300 174.600 0.034 0.000 0.988 251 S CA 0.543 58.748 58.200 0.008 0.000 0.944 251 S CB -0.037 63.171 63.200 0.014 0.000 0.762 251 S HN 0.297 nan 8.310 nan 0.000 0.526 252 R N 0.005 120.543 120.500 0.063 0.000 2.161 252 R HA 0.154 4.492 4.340 -0.003 0.000 0.213 252 R C 0.773 177.129 176.300 0.093 0.000 1.055 252 R CA 0.332 56.472 56.100 0.066 0.000 0.996 252 R CB -0.241 30.126 30.300 0.113 0.000 0.901 252 R HN 0.629 nan 8.270 nan 0.000 0.456 253 H N 0.545 119.598 119.070 -0.029 0.000 2.975 253 H HA 0.214 4.768 4.556 -0.003 0.000 0.303 253 H C -0.854 174.488 175.328 0.024 0.000 1.023 253 H CA -0.550 55.480 56.048 -0.030 0.000 1.473 253 H CB 0.629 30.317 29.762 -0.123 0.000 1.498 253 H HN 0.164 nan 8.280 nan 0.000 0.549 254 A N 5.216 128.036 122.820 0.001 0.000 2.317 254 A HA 0.489 4.807 4.320 -0.003 0.000 0.327 254 A C -0.828 176.546 177.584 -0.350 0.000 1.178 254 A CA -0.650 51.315 52.037 -0.120 0.000 0.817 254 A CB 1.244 20.241 19.000 -0.006 0.000 1.189 254 A HN 0.509 nan 8.150 nan 0.000 0.489 255 V N 1.955 121.534 119.914 -0.558 0.000 2.444 255 V HA 0.462 4.580 4.120 -0.003 0.000 0.294 255 V C 0.424 176.285 176.094 -0.388 0.000 1.022 255 V CA -0.532 61.366 62.300 -0.670 0.000 0.850 255 V CB 1.651 32.710 31.823 -1.273 0.000 0.992 255 V HN 0.936 nan 8.190 nan 0.000 0.426 256 S N 5.258 120.830 115.700 -0.213 0.000 2.489 256 S HA 0.528 4.996 4.470 -0.003 0.000 0.277 256 S C -0.552 174.011 174.600 -0.061 0.000 1.230 256 S CA -0.297 57.896 58.200 -0.012 0.000 1.053 256 S CB 0.020 63.296 63.200 0.127 0.000 0.955 256 S HN 0.800 nan 8.310 nan 0.000 0.488 257 H N 1.909 121.064 119.070 0.142 0.000 2.928 257 H HA 0.283 4.838 4.556 -0.002 0.000 0.371 257 H C -0.550 174.933 175.328 0.259 0.000 1.186 257 H CA -0.765 55.404 56.048 0.202 0.000 1.134 257 H CB 1.670 31.470 29.762 0.063 0.000 1.824 257 H HN 0.469 nan 8.280 nan 0.000 0.554 258 T N 2.553 117.350 114.554 0.406 0.000 2.779 258 T HA 0.316 4.665 4.350 -0.003 0.000 0.296 258 T C 0.092 174.906 174.700 0.189 0.000 0.938 258 T CA -0.398 61.819 62.100 0.195 0.000 1.119 258 T CB -0.036 68.590 68.868 -0.404 0.000 0.891 258 T HN 0.185 nan 8.240 nan 0.000 0.526 259 V N 4.537 124.602 119.914 0.252 0.000 2.623 259 V HA 0.665 4.783 4.120 -0.003 0.000 0.304 259 V C -0.953 175.313 176.094 0.286 0.000 1.054 259 V CA -1.032 61.391 62.300 0.206 0.000 0.882 259 V CB 1.731 33.630 31.823 0.127 0.000 1.002 259 V HN 0.844 nan 8.190 nan 0.000 0.424 260 F N 3.829 123.830 119.950 0.084 0.000 2.588 260 F HA 0.699 5.224 4.527 -0.003 0.000 0.318 260 F C -0.697 175.125 175.800 0.036 0.000 1.155 260 F CA -0.310 57.739 58.000 0.082 0.000 0.967 260 F CB 1.476 40.578 39.000 0.170 0.000 1.236 260 F HN 0.587 nan 8.300 nan 0.000 0.455 261 C N 4.777 123.732 119.300 -0.575 0.000 2.455 261 C HA 0.995 5.454 4.460 -0.003 0.000 0.320 261 C C -0.151 174.594 174.990 -0.407 0.000 1.226 261 C CA -0.005 58.807 59.018 -0.343 0.000 1.569 261 C CB 0.302 27.866 27.740 -0.295 0.000 2.200 261 C HN 1.007 nan 8.230 nan 0.000 0.491 262 A N 3.118 125.885 122.820 -0.089 0.000 2.552 262 A HA 0.602 4.920 4.320 -0.003 0.000 0.288 262 A C 0.360 177.946 177.584 0.003 0.000 1.193 262 A CA -0.200 51.831 52.037 -0.010 0.000 0.713 262 A CB 0.555 19.656 19.000 0.168 0.000 1.305 262 A HN 0.660 nan 8.150 nan 0.000 0.424 263 D N 0.380 120.789 120.400 0.014 0.000 2.149 263 D HA -0.014 4.624 4.640 -0.003 0.000 0.198 263 D C 1.092 177.400 176.300 0.013 0.000 0.990 263 D CA 2.461 56.464 54.000 0.005 0.000 0.839 263 D CB -0.078 40.728 40.800 0.010 0.000 0.948 263 D HN 0.773 nan 8.370 nan 0.000 0.460 264 T N -3.139 111.435 114.554 0.033 0.000 2.916 264 T HA 0.310 4.659 4.350 -0.003 0.000 0.292 264 T C 0.445 175.174 174.700 0.048 0.000 1.064 264 T CA -0.897 61.222 62.100 0.032 0.000 1.011 264 T CB 1.963 70.849 68.868 0.030 0.000 1.152 264 T HN -0.368 nan 8.240 nan 0.000 0.510 265 D N 0.205 120.628 120.400 0.039 0.000 2.123 265 D HA -0.084 4.554 4.640 -0.003 0.000 0.196 265 D C 1.824 178.159 176.300 0.057 0.000 0.992 265 D CA 1.406 55.434 54.000 0.047 0.000 0.833 265 D CB -0.088 40.729 40.800 0.029 0.000 0.954 265 D HN 0.674 nan 8.370 nan 0.000 0.455 266 K N 0.892 121.321 120.400 0.047 0.000 2.025 266 K HA -0.093 4.226 4.320 -0.003 0.000 0.207 266 K C 1.860 178.496 176.600 0.061 0.000 1.049 266 K CA 1.147 57.461 56.287 0.045 0.000 0.933 266 K CB 0.019 32.539 32.500 0.034 0.000 0.714 266 K HN 0.067 nan 8.250 nan 0.000 0.438 267 E N -0.046 120.198 120.200 0.074 0.000 2.051 267 E HA -0.194 4.154 4.350 -0.003 0.000 0.192 267 E C 2.026 178.713 176.600 0.146 0.000 0.991 267 E CA 1.246 57.706 56.400 0.099 0.000 0.799 267 E CB -0.261 29.500 29.700 0.102 0.000 0.748 267 E HN 0.445 nan 8.360 nan 0.000 0.449 268 A N 1.768 124.698 122.820 0.183 0.000 1.865 268 A HA -0.297 4.022 4.320 -0.003 0.000 0.217 268 A C 2.101 179.792 177.584 0.179 0.000 1.191 268 A CA 2.012 54.227 52.037 0.298 0.000 0.623 268 A CB -0.526 18.637 19.000 0.272 0.000 0.826 268 A HN 0.116 nan 8.150 nan 0.000 0.444 269 K N -0.755 119.712 120.400 0.112 0.000 2.057 269 K HA -0.166 4.153 4.320 -0.003 0.000 0.207 269 K C 2.378 178.994 176.600 0.026 0.000 1.049 269 K CA 1.431 57.755 56.287 0.062 0.000 0.931 269 K CB -0.209 32.318 32.500 0.046 0.000 0.714 269 K HN 0.419 nan 8.250 nan 0.000 0.440 270 R N 0.631 121.151 120.500 0.033 0.000 2.073 270 R HA -0.093 4.246 4.340 -0.003 0.000 0.234 270 R C 2.388 178.682 176.300 -0.010 0.000 1.134 270 R CA 1.421 57.531 56.100 0.017 0.000 0.952 270 R CB -0.299 30.019 30.300 0.030 0.000 0.850 270 R HN 0.238 nan 8.270 nan 0.000 0.433 271 L N 0.165 121.377 121.223 -0.019 0.000 2.079 271 L HA -0.190 4.149 4.340 -0.003 0.000 0.210 271 L C 2.429 179.160 176.870 -0.231 0.000 1.081 271 L CA 0.998 55.781 54.840 -0.096 0.000 0.752 271 L CB -0.339 41.676 42.059 -0.072 0.000 0.896 271 L HN 0.073 nan 8.230 nan 0.000 0.433 272 V N -0.746 119.006 119.914 -0.270 0.000 2.270 272 V HA -0.273 3.846 4.120 -0.003 0.000 0.245 272 V C 2.546 178.592 176.094 -0.081 0.000 1.043 272 V CA 1.527 63.698 62.300 -0.214 0.000 1.014 272 V CB -0.383 31.383 31.823 -0.096 0.000 0.645 272 V HN 0.348 nan 8.190 nan 0.000 0.447 273 M N -0.245 119.333 119.600 -0.037 0.000 2.117 273 M HA -0.136 4.343 4.480 -0.003 0.000 0.262 273 M C 1.999 178.295 176.300 -0.006 0.000 1.065 273 M CA 1.709 57.004 55.300 -0.008 0.000 1.114 273 M CB -1.006 31.593 32.600 -0.001 0.000 1.361 273 M HN 0.463 nan 8.290 nan 0.000 0.408 274 E N -0.578 119.611 120.200 -0.019 0.000 2.474 274 E HA 0.183 4.531 4.350 -0.003 0.000 0.194 274 E C 1.201 177.781 176.600 -0.033 0.000 1.041 274 E CA 0.005 56.398 56.400 -0.012 0.000 0.874 274 E CB 0.349 30.044 29.700 -0.009 0.000 0.914 274 E HN 0.428 nan 8.360 nan 0.000 0.498 275 G N 1.376 110.138 108.800 -0.064 0.000 2.828 275 G HA2 0.179 4.137 3.960 -0.003 0.000 0.244 275 G HA3 0.179 4.137 3.960 -0.003 0.000 0.244 275 G C -2.009 172.797 174.900 -0.156 0.000 1.365 275 G CA -0.960 44.063 45.100 -0.128 0.000 1.041 275 G HN -0.235 nan 8.290 nan 0.000 0.560 276 P HA -0.118 nan 4.420 nan 0.000 0.216 276 P C 1.824 179.029 177.300 -0.160 0.000 1.154 276 P CA 1.153 64.065 63.100 -0.313 0.000 0.865 276 P CB 0.093 31.319 31.700 -0.790 0.000 0.789 277 I N -1.107 119.321 120.570 -0.237 0.000 2.163 277 I HA -0.142 4.026 4.170 -0.003 0.000 0.240 277 I C 2.616 178.679 176.117 -0.091 0.000 1.081 277 I CA 1.798 62.877 61.300 -0.369 0.000 1.353 277 I CB -1.421 36.394 38.000 -0.308 0.000 1.054 277 I HN -0.021 nan 8.210 nan 0.000 0.407 278 G N 0.038 108.823 108.800 -0.024 0.000 2.469 278 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.219 278 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.219 278 G C 1.685 176.625 174.900 0.067 0.000 1.150 278 G CA 1.006 46.136 45.100 0.049 0.000 0.763 278 G HN 0.369 nan 8.290 nan 0.000 0.561 279 Y N 0.589 120.857 120.300 -0.053 0.000 2.128 279 Y HA -0.207 4.342 4.550 -0.002 0.000 0.284 279 Y C 2.916 178.792 175.900 -0.040 0.000 1.154 279 Y CA 1.530 59.616 58.100 -0.023 0.000 1.149 279 Y CB -0.810 37.641 38.460 -0.016 0.000 0.976 279 Y HN 0.262 nan 8.280 nan 0.000 0.505 280 C N -0.053 119.163 119.300 -0.140 0.000 2.429 280 C HA -0.200 4.258 4.460 -0.003 0.000 0.277 280 C C 2.608 177.200 174.990 -0.662 0.000 1.262 280 C CA 1.280 59.975 59.018 -0.538 0.000 1.733 280 C CB -1.899 25.562 27.740 -0.465 0.000 2.010 280 C HN 0.615 nan 8.230 nan 0.000 0.483 281 F N 1.251 120.937 119.950 -0.441 0.000 2.102 281 F HA -0.095 4.429 4.527 -0.003 0.000 0.298 281 F C 2.590 178.178 175.800 -0.353 0.000 1.105 281 F CA 2.351 60.096 58.000 -0.425 0.000 1.239 281 F CB -0.482 38.357 39.000 -0.269 0.000 0.991 281 F HN 0.335 nan 8.300 nan 0.000 0.474 282 E N -0.420 119.720 120.200 -0.100 0.000 2.072 282 E HA -0.211 4.138 4.350 -0.003 0.000 0.191 282 E C 2.262 178.748 176.600 -0.191 0.000 0.985 282 E CA 0.893 57.222 56.400 -0.118 0.000 0.801 282 E CB -0.204 29.452 29.700 -0.073 0.000 0.750 282 E HN 0.323 nan 8.360 nan 0.000 0.452 283 R N -0.746 119.562 120.500 -0.320 0.000 2.093 283 R HA -0.128 4.210 4.340 -0.003 0.000 0.224 283 R C 1.722 177.927 176.300 -0.159 0.000 1.101 283 R CA 1.175 57.114 56.100 -0.269 0.000 0.979 283 R CB 0.088 30.126 30.300 -0.437 0.000 0.877 283 R HN 0.184 nan 8.270 nan 0.000 0.441 284 Y N -0.714 119.269 120.300 -0.528 0.000 2.817 284 Y HA 0.229 4.778 4.550 -0.002 0.000 0.257 284 Y C 1.516 177.065 175.900 -0.585 0.000 1.055 284 Y CA 0.249 57.979 58.100 -0.615 0.000 1.319 284 Y CB -0.125 37.565 38.460 -1.283 0.000 1.481 284 Y HN -0.122 nan 8.280 nan 0.000 0.471 285 L N -0.004 120.657 121.223 -0.937 0.000 2.044 285 L HA -0.128 4.210 4.340 -0.003 0.000 0.205 285 L C 2.256 178.633 176.870 -0.821 0.000 1.075 285 L CA 1.414 55.551 54.840 -1.171 0.000 0.747 285 L CB -0.513 40.535 42.059 -1.685 0.000 0.903 285 L HN 0.237 nan 8.230 nan 0.000 0.435 286 I N 0.021 120.296 120.570 -0.492 0.000 2.163 286 I HA -0.235 3.933 4.170 -0.003 0.000 0.243 286 I C -0.367 175.714 176.117 -0.061 0.000 1.085 286 I CA 1.625 62.822 61.300 -0.172 0.000 1.347 286 I CB -1.332 36.647 38.000 -0.036 0.000 1.044 286 I HN 0.193 nan 8.210 nan 0.000 0.408 287 P HA -0.174 nan 4.420 nan 0.000 0.216 287 P C 1.811 179.111 177.300 -0.001 0.000 1.150 287 P CA 1.633 64.705 63.100 -0.047 0.000 0.843 287 P CB -0.010 31.651 31.700 -0.064 0.000 0.787 288 I N -2.489 118.056 120.570 -0.041 0.000 2.163 288 I HA -0.215 3.953 4.170 -0.003 0.000 0.240 288 I C 2.159 178.494 176.117 0.364 0.000 1.081 288 I CA 1.255 62.633 61.300 0.129 0.000 1.353 288 I CB -0.752 37.213 38.000 -0.058 0.000 1.054 288 I HN -0.016 nan 8.210 nan 0.000 0.407 289 W N 1.346 122.656 121.300 0.017 0.000 2.325 289 W HA -0.151 4.508 4.660 -0.002 0.000 0.299 289 W C 2.780 179.354 176.519 0.091 0.000 1.215 289 W CA 0.927 58.323 57.345 0.085 0.000 1.244 289 W CB -0.921 28.625 29.460 0.144 0.000 1.140 289 W HN 0.064 nan 8.180 nan 0.000 0.523 290 R N -0.206 120.460 120.500 0.277 0.000 2.062 290 R HA -0.114 4.224 4.340 -0.003 0.000 0.231 290 R C 2.336 178.664 176.300 0.047 0.000 1.136 290 R CA 1.390 57.570 56.100 0.134 0.000 0.948 290 R CB -0.610 29.733 30.300 0.072 0.000 0.845 290 R HN 0.061 nan 8.270 nan 0.000 0.430 291 R N -0.372 120.122 120.500 -0.010 0.000 2.152 291 R HA -0.117 4.221 4.340 -0.003 0.000 0.232 291 R C 0.780 176.812 176.300 -0.446 0.000 1.117 291 R CA 1.309 57.261 56.100 -0.248 0.000 0.981 291 R CB 0.113 30.200 30.300 -0.354 0.000 0.870 291 R HN 0.179 nan 8.270 nan 0.000 0.451 292 F N -1.268 118.691 119.950 0.014 0.000 2.688 292 F HA 0.300 4.825 4.527 -0.003 0.000 0.310 292 F C 1.203 176.998 175.800 -0.007 0.000 1.098 292 F CA 0.329 58.323 58.000 -0.010 0.000 1.228 292 F CB 1.327 40.300 39.000 -0.045 0.000 1.042 292 F HN 0.145 nan 8.300 nan 0.000 0.557 293 G N 1.000 109.871 108.800 0.118 0.000 2.198 293 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.260 293 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.260 293 G C 0.862 175.799 174.900 0.061 0.000 1.025 293 G CA 0.511 45.652 45.100 0.069 0.000 0.769 293 G HN 0.386 nan 8.290 nan 0.000 0.507 294 M N -0.885 118.755 119.600 0.067 0.000 2.659 294 M HA 0.343 4.821 4.480 -0.003 0.000 0.243 294 M C 2.280 178.470 176.300 -0.183 0.000 1.111 294 M CA 0.934 56.219 55.300 -0.024 0.000 1.070 294 M CB 0.075 32.474 32.600 -0.333 0.000 1.525 294 M HN 0.359 nan 8.290 nan 0.000 0.517 295 M N -0.693 118.880 119.600 -0.046 0.000 2.333 295 M HA 0.022 4.500 4.480 -0.003 0.000 0.257 295 M C 0.398 176.649 176.300 -0.082 0.000 1.078 295 M CA 0.049 55.343 55.300 -0.009 0.000 1.005 295 M CB 0.234 33.035 32.600 0.335 0.000 1.444 295 M HN 0.045 nan 8.290 nan 0.000 0.496 296 D N 0.679 121.008 120.400 -0.117 0.000 2.178 296 D HA -0.100 4.539 4.640 -0.003 0.000 0.201 296 D C 1.970 178.185 176.300 -0.142 0.000 0.980 296 D CA 1.404 55.343 54.000 -0.101 0.000 0.842 296 D CB -0.337 40.408 40.800 -0.091 0.000 0.948 296 D HN 0.439 nan 8.370 nan 0.000 0.472 297 G N -0.120 108.507 108.800 -0.288 0.000 2.404 297 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.215 297 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.215 297 G C 1.442 176.258 174.900 -0.140 0.000 1.174 297 G CA 0.409 45.330 45.100 -0.299 0.000 0.780 297 G HN 0.337 nan 8.290 nan 0.000 0.537 298 Y N 1.242 121.550 120.300 0.013 0.000 2.145 298 Y HA -0.027 4.522 4.550 -0.001 0.000 0.286 298 Y C 3.288 179.340 175.900 0.254 0.000 1.145 298 Y CA 0.455 58.654 58.100 0.165 0.000 1.148 298 Y CB -0.358 38.279 38.460 0.295 0.000 0.981 298 Y HN 0.268 nan 8.280 nan 0.000 0.507 299 A N 0.844 123.827 122.820 0.272 0.000 1.859 299 A HA -0.313 4.005 4.320 -0.003 0.000 0.217 299 A C 2.176 179.812 177.584 0.087 0.000 1.198 299 A CA 2.280 54.374 52.037 0.095 0.000 0.629 299 A CB -0.878 18.108 19.000 -0.024 0.000 0.830 299 A HN 0.452 nan 8.150 nan 0.000 0.446 300 K N -0.709 119.718 120.400 0.044 0.000 2.059 300 K HA -0.262 4.056 4.320 -0.003 0.000 0.212 300 K C 1.505 178.151 176.600 0.076 0.000 1.050 300 K CA 2.071 58.377 56.287 0.030 0.000 0.927 300 K CB -0.304 32.187 32.500 -0.015 0.000 0.714 300 K HN 0.435 nan 8.250 nan 0.000 0.447 301 D N -0.194 120.278 120.400 0.120 0.000 2.144 301 D HA -0.133 4.505 4.640 -0.003 0.000 0.199 301 D C 1.654 178.054 176.300 0.166 0.000 0.984 301 D CA 1.438 55.527 54.000 0.148 0.000 0.834 301 D CB -0.120 40.800 40.800 0.200 0.000 0.955 301 D HN 0.411 nan 8.370 nan 0.000 0.465 302 A N -0.348 122.608 122.820 0.227 0.000 2.030 302 A HA 0.390 4.708 4.320 -0.003 0.000 0.215 302 A C 1.688 179.370 177.584 0.162 0.000 1.164 302 A CA 1.173 53.358 52.037 0.246 0.000 0.697 302 A CB -0.113 19.179 19.000 0.488 0.000 0.827 302 A HN 0.263 nan 8.150 nan 0.000 0.457 303 G N -0.272 108.597 108.800 0.115 0.000 2.248 303 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.252 303 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.252 303 G C 0.020 174.940 174.900 0.034 0.000 1.085 303 G CA 0.356 45.493 45.100 0.062 0.000 0.845 303 G HN 1.455 nan 8.290 nan 0.000 0.494 304 I N -3.180 117.392 120.570 0.002 0.000 3.170 304 I HA 0.910 5.078 4.170 -0.003 0.000 0.312 304 I C -0.242 175.815 176.117 -0.100 0.000 1.085 304 I CA -1.653 59.600 61.300 -0.080 0.000 0.999 304 I CB 1.875 39.747 38.000 -0.214 0.000 1.233 304 I HN 0.019 nan 8.210 nan 0.000 0.467 305 D N 2.134 122.463 120.400 -0.118 0.000 2.225 305 D HA 0.410 5.048 4.640 -0.003 0.000 0.248 305 D C -1.904 174.315 176.300 -0.136 0.000 1.096 305 D CA -2.158 51.782 54.000 -0.099 0.000 0.863 305 D CB 1.686 42.442 40.800 -0.073 0.000 1.156 305 D HN 0.279 nan 8.370 nan 0.000 0.450 306 P HA -0.182 nan 4.420 nan 0.000 0.218 306 P C 1.035 178.290 177.300 -0.075 0.000 1.146 306 P CA 0.790 63.841 63.100 -0.081 0.000 0.820 306 P CB 0.165 31.842 31.700 -0.038 0.000 0.778 307 V N -0.825 119.046 119.914 -0.072 0.000 3.306 307 V HA -0.076 4.043 4.120 -0.003 0.000 0.264 307 V C 1.243 177.294 176.094 -0.072 0.000 1.149 307 V CA 1.433 63.700 62.300 -0.055 0.000 1.143 307 V CB -0.974 30.824 31.823 -0.042 0.000 0.767 307 V HN 0.131 nan 8.190 nan 0.000 0.476 308 D N 1.179 121.506 120.400 -0.122 0.000 2.339 308 D HA 0.216 4.855 4.640 -0.003 0.000 0.217 308 D C 1.128 177.302 176.300 -0.209 0.000 1.050 308 D CA 0.493 54.410 54.000 -0.138 0.000 0.856 308 D CB 0.299 41.013 40.800 -0.142 0.000 0.922 308 D HN 0.442 nan 8.370 nan 0.000 0.518 309 A N 2.238 124.915 122.820 -0.239 0.000 2.666 309 A HA 0.247 4.565 4.320 -0.003 0.000 0.301 309 A C 0.237 177.839 177.584 0.029 0.000 1.470 309 A CA -0.504 51.391 52.037 -0.237 0.000 1.159 309 A CB -0.248 18.659 19.000 -0.154 0.000 1.116 309 A HN 0.037 nan 8.150 nan 0.000 0.548 310 D N 1.559 121.999 120.400 0.066 0.000 2.564 310 D HA 0.218 4.856 4.640 -0.003 0.000 0.273 310 D C 1.096 177.426 176.300 0.050 0.000 1.192 310 D CA -0.831 53.204 54.000 0.059 0.000 1.080 310 D CB 0.038 40.856 40.800 0.031 0.000 1.160 310 D HN 0.138 nan 8.370 nan 0.000 0.607 311 L N -0.133 121.088 121.223 -0.003 0.000 1.989 311 L HA -0.127 4.211 4.340 -0.003 0.000 0.211 311 L C 2.167 178.967 176.870 -0.116 0.000 1.071 311 L CA 2.182 56.980 54.840 -0.071 0.000 0.749 311 L CB -1.000 41.041 42.059 -0.029 0.000 0.890 311 L HN 0.700 nan 8.230 nan 0.000 0.431 312 E N -1.512 118.661 120.200 -0.044 0.000 2.153 312 E HA -0.288 4.060 4.350 -0.003 0.000 0.194 312 E C 2.133 178.688 176.600 -0.074 0.000 0.988 312 E CA 1.269 57.638 56.400 -0.052 0.000 0.811 312 E CB -0.360 29.337 29.700 -0.005 0.000 0.746 312 E HN 0.537 nan 8.360 nan 0.000 0.466 313 F N 1.237 121.103 119.950 -0.140 0.000 2.069 313 F HA -0.216 4.310 4.527 -0.002 0.000 0.298 313 F C 1.791 177.438 175.800 -0.255 0.000 1.113 313 F CA 1.596 59.513 58.000 -0.138 0.000 1.214 313 F CB -0.363 38.587 39.000 -0.082 0.000 0.978 313 F HN -0.005 nan 8.300 nan 0.000 0.474 314 L N -0.395 120.525 121.223 -0.504 0.000 2.012 314 L HA -0.259 4.079 4.340 -0.003 0.000 0.210 314 L C 2.423 178.573 176.870 -1.200 0.000 1.073 314 L CA 1.356 55.576 54.840 -1.034 0.000 0.748 314 L CB -1.081 40.195 42.059 -1.306 0.000 0.891 314 L HN 0.083 nan 8.230 nan 0.000 0.431 315 V N -0.265 119.167 119.914 -0.805 0.000 2.295 315 V HA -0.283 3.835 4.120 -0.003 0.000 0.246 315 V C 1.965 177.909 176.094 -0.249 0.000 1.049 315 V CA 1.965 64.046 62.300 -0.366 0.000 1.024 315 V CB -0.482 31.271 31.823 -0.116 0.000 0.648 315 V HN 0.447 nan 8.190 nan 0.000 0.447 316 D N -0.492 119.739 120.400 -0.282 0.000 2.277 316 D HA -0.036 4.603 4.640 -0.003 0.000 0.208 316 D C 1.706 177.849 176.300 -0.261 0.000 0.962 316 D CA 0.778 54.657 54.000 -0.201 0.000 0.865 316 D CB -0.045 40.673 40.800 -0.137 0.000 0.939 316 D HN 0.492 nan 8.370 nan 0.000 0.510 317 N N -0.718 117.695 118.700 -0.478 0.000 2.297 317 N HA 0.040 4.778 4.740 -0.003 0.000 0.208 317 N C 1.386 176.698 175.510 -0.331 0.000 1.176 317 N CA 0.183 52.959 53.050 -0.458 0.000 0.882 317 N CB 1.816 39.824 38.487 -0.800 0.000 1.134 317 N HN 0.018 nan 8.380 nan 0.000 0.489 318 V N 0.623 120.287 119.914 -0.417 0.000 2.950 318 V HA 0.258 4.376 4.120 -0.003 0.000 0.231 318 V C 0.643 176.774 176.094 0.061 0.000 1.205 318 V CA 0.066 62.230 62.300 -0.227 0.000 1.239 318 V CB 0.026 31.485 31.823 -0.606 0.000 1.050 318 V HN 0.004 nan 8.190 nan 0.000 0.498 319 F N 1.301 121.187 119.950 -0.106 0.000 2.602 319 F HA 0.138 4.663 4.527 -0.003 0.000 0.367 319 F C 0.336 176.132 175.800 -0.007 0.000 1.126 319 F CA -0.169 57.821 58.000 -0.017 0.000 1.321 319 F CB 0.298 39.262 39.000 -0.060 0.000 1.094 319 F HN 0.078 nan 8.300 nan 0.000 0.594 320 L N 4.670 126.020 121.223 0.213 0.000 2.389 320 L HA 0.277 4.616 4.340 -0.003 0.000 0.265 320 L C -0.670 176.274 176.870 0.124 0.000 1.167 320 L CA -0.333 54.558 54.840 0.086 0.000 1.045 320 L CB -0.112 41.934 42.059 -0.022 0.000 1.351 320 L HN 0.296 nan 8.230 nan 0.000 0.419 321 V N 1.666 121.664 119.914 0.139 0.000 2.604 321 V HA 0.969 5.087 4.120 -0.003 0.000 0.305 321 V C 0.455 176.617 176.094 0.113 0.000 1.043 321 V CA -0.365 62.039 62.300 0.174 0.000 0.888 321 V CB 1.589 33.544 31.823 0.221 0.000 0.995 321 V HN 0.818 nan 8.190 nan 0.000 0.429 322 G N 2.773 111.645 108.800 0.120 0.000 2.362 322 G HA2 0.312 4.271 3.960 -0.003 0.000 0.288 322 G HA3 0.312 4.271 3.960 -0.003 0.000 0.288 322 G C -0.443 174.483 174.900 0.044 0.000 1.305 322 G CA -0.204 44.941 45.100 0.074 0.000 0.910 322 G HN 1.113 nan 8.290 nan 0.000 0.518 323 S N 0.107 115.819 115.700 0.020 0.000 2.587 323 S HA 0.448 4.916 4.470 -0.003 0.000 0.260 323 S C -1.237 173.344 174.600 -0.031 0.000 1.353 323 S CA 0.114 58.311 58.200 -0.006 0.000 0.995 323 S CB 1.446 64.642 63.200 -0.006 0.000 0.912 323 S HN 0.378 nan 8.310 nan 0.000 0.568 324 P HA -0.095 nan 4.420 nan 0.000 0.215 324 P C 0.883 178.145 177.300 -0.063 0.000 1.153 324 P CA 1.285 64.345 63.100 -0.068 0.000 0.853 324 P CB -0.098 31.557 31.700 -0.075 0.000 0.788 325 D N -1.159 119.210 120.400 -0.052 0.000 2.106 325 D HA -0.131 4.507 4.640 -0.003 0.000 0.191 325 D C 1.929 178.200 176.300 -0.049 0.000 0.997 325 D CA 1.567 55.536 54.000 -0.051 0.000 0.834 325 D CB -1.044 39.733 40.800 -0.039 0.000 0.956 325 D HN 0.126 nan 8.370 nan 0.000 0.448 326 T N 0.567 115.100 114.554 -0.035 0.000 2.684 326 T HA -0.107 4.241 4.350 -0.003 0.000 0.267 326 T C 2.242 176.920 174.700 -0.035 0.000 1.036 326 T CA 0.990 63.074 62.100 -0.027 0.000 1.148 326 T CB -0.414 68.449 68.868 -0.009 0.000 0.863 326 T HN -0.037 nan 8.240 nan 0.000 0.436 327 V N 1.570 121.461 119.914 -0.039 0.000 2.407 327 V HA -0.188 3.930 4.120 -0.003 0.000 0.248 327 V C 2.768 178.813 176.094 -0.081 0.000 1.055 327 V CA 2.001 64.272 62.300 -0.049 0.000 1.049 327 V CB -1.183 30.613 31.823 -0.046 0.000 0.662 327 V HN 0.557 nan 8.190 nan 0.000 0.455 328 T N -0.230 114.266 114.554 -0.095 0.000 2.684 328 T HA -0.245 4.104 4.350 -0.003 0.000 0.267 328 T C 1.794 176.413 174.700 -0.135 0.000 1.036 328 T CA 1.925 63.946 62.100 -0.132 0.000 1.148 328 T CB -0.244 68.550 68.868 -0.124 0.000 0.863 328 T HN 0.611 nan 8.240 nan 0.000 0.436 329 E N 0.853 120.996 120.200 -0.095 0.000 2.047 329 E HA -0.090 4.258 4.350 -0.003 0.000 0.191 329 E C 2.381 178.940 176.600 -0.067 0.000 0.987 329 E CA 0.937 57.291 56.400 -0.078 0.000 0.799 329 E CB -0.075 29.594 29.700 -0.052 0.000 0.752 329 E HN 0.426 nan 8.360 nan 0.000 0.449 330 K N 0.462 120.829 120.400 -0.055 0.000 2.063 330 K HA -0.158 4.160 4.320 -0.003 0.000 0.208 330 K C 2.118 178.690 176.600 -0.047 0.000 1.048 330 K CA 1.208 57.471 56.287 -0.039 0.000 0.928 330 K CB -0.130 32.351 32.500 -0.032 0.000 0.713 330 K HN 0.144 nan 8.250 nan 0.000 0.442 331 I N 1.248 121.761 120.570 -0.094 0.000 2.233 331 I HA -0.259 3.910 4.170 -0.003 0.000 0.243 331 I C 1.907 177.906 176.117 -0.197 0.000 1.093 331 I CA 0.807 62.031 61.300 -0.126 0.000 1.380 331 I CB -0.380 37.490 38.000 -0.216 0.000 1.067 331 I HN 0.163 nan 8.210 nan 0.000 0.413 332 N N 1.432 119.974 118.700 -0.264 0.000 2.060 332 N HA -0.231 4.507 4.740 -0.003 0.000 0.195 332 N C 1.900 177.374 175.510 -0.060 0.000 1.028 332 N CA 1.908 54.821 53.050 -0.229 0.000 0.861 332 N CB -0.484 37.886 38.487 -0.195 0.000 1.029 332 N HN 0.400 nan 8.380 nan 0.000 0.428 333 A N 1.219 124.022 122.820 -0.028 0.000 1.908 333 A HA -0.105 4.213 4.320 -0.003 0.000 0.218 333 A C 2.474 180.106 177.584 0.080 0.000 1.181 333 A CA 1.092 53.145 52.037 0.025 0.000 0.627 333 A CB -0.785 18.230 19.000 0.024 0.000 0.818 333 A HN 0.252 nan 8.150 nan 0.000 0.445 334 L N -2.131 119.159 121.223 0.111 0.000 2.056 334 L HA -0.152 4.186 4.340 -0.003 0.000 0.207 334 L C 2.441 179.421 176.870 0.182 0.000 1.078 334 L CA 1.081 56.038 54.840 0.195 0.000 0.749 334 L CB -0.501 41.735 42.059 0.295 0.000 0.901 334 L HN 0.352 nan 8.230 nan 0.000 0.433 335 F N 0.555 120.387 119.950 -0.196 0.000 2.161 335 F HA -0.217 4.309 4.527 -0.002 0.000 0.300 335 F C 2.660 178.395 175.800 -0.108 0.000 1.089 335 F CA 1.123 58.984 58.000 -0.231 0.000 1.282 335 F CB -0.486 38.320 39.000 -0.323 0.000 1.010 335 F HN 0.120 nan 8.300 nan 0.000 0.485 336 E N -0.065 120.203 120.200 0.114 0.000 2.072 336 E HA -0.151 4.198 4.350 -0.003 0.000 0.191 336 E C 2.460 179.096 176.600 0.060 0.000 0.985 336 E CA 1.238 57.676 56.400 0.064 0.000 0.801 336 E CB -0.816 28.913 29.700 0.048 0.000 0.750 336 E HN 0.359 nan 8.360 nan 0.000 0.452 337 A N 1.080 123.949 122.820 0.081 0.000 1.968 337 A HA -0.094 4.224 4.320 -0.003 0.000 0.217 337 A C 2.279 179.918 177.584 0.092 0.000 1.169 337 A CA 2.177 54.270 52.037 0.095 0.000 0.638 337 A CB -0.324 18.753 19.000 0.129 0.000 0.812 337 A HN 0.389 nan 8.150 nan 0.000 0.446 338 T N -6.965 107.631 114.554 0.071 0.000 2.954 338 T HA 0.458 4.806 4.350 -0.003 0.000 0.252 338 T C 1.394 176.079 174.700 -0.025 0.000 0.983 338 T CA 1.079 63.223 62.100 0.073 0.000 0.941 338 T CB 0.625 69.584 68.868 0.151 0.000 1.141 338 T HN 1.629 nan 8.240 nan 0.000 0.500 339 G N 0.833 109.563 108.800 -0.116 0.000 2.238 339 G HA2 0.316 4.274 3.960 -0.003 0.000 0.217 339 G HA3 0.316 4.274 3.960 -0.003 0.000 0.217 339 G C 1.023 175.615 174.900 -0.514 0.000 0.996 339 G CA 0.253 45.225 45.100 -0.214 0.000 0.632 339 G HN 1.886 nan 8.290 nan 0.000 0.503 340 G N -1.441 106.873 108.800 -0.810 0.000 2.610 340 G HA2 0.413 4.371 3.960 -0.003 0.000 0.304 340 G HA3 0.413 4.371 3.960 -0.003 0.000 0.304 340 G C -0.215 174.091 174.900 -0.991 0.000 1.309 340 G CA 0.458 44.376 45.100 -1.969 0.000 0.906 340 G HN 2.200 nan 8.290 nan 0.000 0.521 341 W N -3.186 117.551 121.300 -0.938 0.000 2.959 341 W HA 0.702 5.360 4.660 -0.003 0.000 0.358 341 W C 0.767 177.196 176.519 -0.150 0.000 1.228 341 W CA -0.199 56.902 57.345 -0.407 0.000 1.183 341 W CB 0.662 29.908 29.460 -0.357 0.000 1.467 341 W HN 1.382 nan 8.180 nan 0.000 0.578 342 G N -0.274 108.663 108.800 0.230 0.000 2.545 342 G HA2 0.352 4.310 3.960 -0.003 0.000 0.212 342 G HA3 0.352 4.310 3.960 -0.003 0.000 0.212 342 G C -0.283 174.765 174.900 0.246 0.000 1.144 342 G CA 0.820 46.018 45.100 0.162 0.000 0.813 342 G HN 0.391 nan 8.290 nan 0.000 0.531 343 T N 0.433 115.213 114.554 0.375 0.000 2.921 343 T HA 0.404 4.752 4.350 -0.003 0.000 0.297 343 T C -1.428 173.468 174.700 0.326 0.000 1.013 343 T CA -0.497 61.771 62.100 0.280 0.000 0.990 343 T CB 2.525 71.455 68.868 0.103 0.000 1.023 343 T HN 0.067 nan 8.240 nan 0.000 0.447 344 L N 3.609 125.061 121.223 0.382 0.000 2.295 344 L HA 0.504 4.842 4.340 -0.003 0.000 0.288 344 L C -0.009 176.945 176.870 0.141 0.000 1.079 344 L CA -0.123 54.904 54.840 0.310 0.000 0.830 344 L CB 0.719 42.996 42.059 0.363 0.000 1.200 344 L HN 0.564 nan 8.230 nan 0.000 0.438 345 Q N 3.587 123.436 119.800 0.081 0.000 2.377 345 Q HA 0.388 4.726 4.340 -0.003 0.000 0.249 345 Q C -1.029 175.066 176.000 0.159 0.000 1.005 345 Q CA -0.215 55.646 55.803 0.097 0.000 0.912 345 Q CB 1.001 29.778 28.738 0.066 0.000 1.223 345 Q HN 0.594 nan 8.270 nan 0.000 0.459 346 V N 4.482 124.498 119.914 0.170 0.000 2.508 346 V HA 0.062 4.181 4.120 -0.003 0.000 0.281 346 V C 0.224 176.514 176.094 0.328 0.000 1.041 346 V CA -0.231 62.216 62.300 0.245 0.000 1.016 346 V CB 0.889 32.825 31.823 0.189 0.000 0.984 346 V HN 0.735 nan 8.190 nan 0.000 0.478 347 E N 3.572 124.014 120.200 0.403 0.000 2.265 347 E HA 0.409 4.757 4.350 -0.003 0.000 0.272 347 E C 0.222 177.138 176.600 0.526 0.000 1.067 347 E CA -0.225 56.433 56.400 0.430 0.000 0.900 347 E CB 0.888 30.895 29.700 0.511 0.000 1.017 347 E HN 0.831 nan 8.360 nan 0.000 0.431 348 A N 4.965 128.024 122.820 0.399 0.000 2.388 348 A HA 0.198 4.517 4.320 -0.003 0.000 0.257 348 A C -0.395 177.188 177.584 -0.001 0.000 1.095 348 A CA -0.188 52.102 52.037 0.422 0.000 0.791 348 A CB 0.392 19.697 19.000 0.508 0.000 1.029 348 A HN 0.632 nan 8.150 nan 0.000 0.489 349 H N 0.179 119.213 119.070 -0.061 0.000 2.797 349 H HA 0.244 4.798 4.556 -0.003 0.000 0.362 349 H C -1.041 174.269 175.328 -0.031 0.000 1.183 349 H CA -0.587 55.461 56.048 0.000 0.000 1.197 349 H CB 1.741 31.497 29.762 -0.010 0.000 1.835 349 H HN 0.729 nan 8.280 nan 0.000 0.567 350 D N 1.306 121.740 120.400 0.057 0.000 2.455 350 D HA -0.010 4.628 4.640 -0.003 0.000 0.234 350 D C -0.405 175.620 176.300 -0.459 0.000 1.224 350 D CA 0.276 54.161 54.000 -0.193 0.000 0.999 350 D CB -0.700 40.027 40.800 -0.121 0.000 1.072 350 D HN 0.383 nan 8.370 nan 0.000 0.514 351 Y N 2.403 122.315 120.300 -0.647 0.000 2.658 351 Y HA 0.039 4.587 4.550 -0.003 0.000 0.276 351 Y C 1.087 176.394 175.900 -0.988 0.000 1.167 351 Y CA -0.578 57.160 58.100 -0.603 0.000 1.230 351 Y CB -0.076 38.191 38.460 -0.323 0.000 1.144 351 Y HN 0.390 nan 8.280 nan 0.000 0.529 352 Y N 0.971 120.406 120.300 -1.442 0.000 2.241 352 Y HA -0.281 4.268 4.550 -0.003 0.000 0.286 352 Y C 1.422 177.049 175.900 -0.454 0.000 1.166 352 Y CA 1.849 59.263 58.100 -1.142 0.000 1.203 352 Y CB 0.007 37.965 38.460 -0.836 0.000 0.977 352 Y HN 0.119 nan 8.280 nan 0.000 0.529 353 D N -0.962 119.203 120.400 -0.391 0.000 2.339 353 D HA 0.025 4.664 4.640 -0.003 0.000 0.217 353 D C -0.082 176.097 176.300 -0.202 0.000 1.050 353 D CA 0.707 54.522 54.000 -0.309 0.000 0.856 353 D CB 0.171 40.839 40.800 -0.220 0.000 0.922 353 D HN 0.300 nan 8.370 nan 0.000 0.518 354 D N -0.697 119.615 120.400 -0.146 0.000 2.968 354 D HA 0.124 4.762 4.640 -0.003 0.000 0.301 354 D C -2.050 174.307 176.300 0.095 0.000 1.226 354 D CA -1.346 52.657 54.000 0.004 0.000 0.746 354 D CB 1.053 41.886 40.800 0.055 0.000 1.278 354 D HN -0.151 nan 8.370 nan 0.000 0.544 355 P HA -0.003 nan 4.420 nan 0.000 0.219 355 P C 1.374 178.585 177.300 -0.147 0.000 1.150 355 P CA 0.843 63.831 63.100 -0.187 0.000 0.814 355 P CB 0.300 31.820 31.700 -0.299 0.000 0.787 356 A N 1.442 124.272 122.820 0.016 0.000 1.859 356 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 356 A C -0.011 177.636 177.584 0.105 0.000 1.198 356 A CA 2.468 54.560 52.037 0.091 0.000 0.629 356 A CB -2.355 16.700 19.000 0.093 0.000 0.830 356 A HN 0.226 nan 8.150 nan 0.000 0.446 357 P HA -0.177 nan 4.420 nan 0.000 0.220 357 P C 1.622 178.982 177.300 0.101 0.000 1.148 357 P CA 1.267 64.468 63.100 0.170 0.000 0.803 357 P CB -0.329 31.561 31.700 0.317 0.000 0.782 358 W N 0.269 121.424 121.300 -0.241 0.000 2.441 358 W HA -0.058 4.600 4.660 -0.003 0.000 0.302 358 W C 1.881 178.400 176.519 -0.001 0.000 1.191 358 W CA 0.569 57.710 57.345 -0.339 0.000 1.327 358 W CB -0.877 28.138 29.460 -0.742 0.000 1.128 358 W HN -0.164 nan 8.180 nan 0.000 0.522 359 F N 1.373 121.294 119.950 -0.048 0.000 2.171 359 F HA -0.286 4.239 4.527 -0.003 0.000 0.300 359 F C 2.702 178.368 175.800 -0.223 0.000 1.090 359 F CA 1.294 59.203 58.000 -0.151 0.000 1.293 359 F CB -0.513 38.508 39.000 0.036 0.000 1.013 359 F HN -0.033 nan 8.300 nan 0.000 0.486 360 Q N -0.203 119.617 119.800 0.033 0.000 2.096 360 Q HA -0.223 4.116 4.340 -0.003 0.000 0.204 360 Q C 2.388 178.251 176.000 -0.228 0.000 0.982 360 Q CA 1.874 57.632 55.803 -0.074 0.000 0.850 360 Q CB -0.332 28.384 28.738 -0.037 0.000 0.901 360 Q HN 0.220 nan 8.270 nan 0.000 0.422 361 S N 0.278 115.733 115.700 -0.409 0.000 2.353 361 S HA -0.161 4.307 4.470 -0.003 0.000 0.222 361 S C 1.871 176.160 174.600 -0.519 0.000 1.035 361 S CA 1.107 58.915 58.200 -0.652 0.000 1.025 361 S CB -0.302 62.191 63.200 -1.177 0.000 0.902 361 S HN 0.329 nan 8.310 nan 0.000 0.440 362 L N 0.987 121.870 121.223 -0.566 0.000 2.042 362 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 362 L C 2.785 179.487 176.870 -0.281 0.000 1.076 362 L CA 2.041 56.614 54.840 -0.443 0.000 0.749 362 L CB -0.636 41.142 42.059 -0.467 0.000 0.893 362 L HN 0.518 nan 8.230 nan 0.000 0.432 363 E N 0.549 120.608 120.200 -0.235 0.000 2.077 363 E HA -0.227 4.121 4.350 -0.003 0.000 0.193 363 E C 2.376 178.879 176.600 -0.161 0.000 0.989 363 E CA 1.058 57.353 56.400 -0.174 0.000 0.800 363 E CB -0.030 29.589 29.700 -0.135 0.000 0.746 363 E HN 0.425 nan 8.360 nan 0.000 0.452 364 L N 0.458 121.573 121.223 -0.179 0.000 2.012 364 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 364 L C 2.556 179.332 176.870 -0.157 0.000 1.073 364 L CA 1.092 55.836 54.840 -0.160 0.000 0.748 364 L CB -0.421 41.532 42.059 -0.178 0.000 0.891 364 L HN 0.258 nan 8.230 nan 0.000 0.431 365 I N -0.921 119.537 120.570 -0.187 0.000 2.142 365 I HA -0.331 3.838 4.170 -0.003 0.000 0.240 365 I C 2.865 178.906 176.117 -0.127 0.000 1.078 365 I CA 1.657 62.864 61.300 -0.154 0.000 1.343 365 I CB -0.358 37.544 38.000 -0.164 0.000 1.046 365 I HN 0.198 nan 8.210 nan 0.000 0.405 366 S N 0.244 115.863 115.700 -0.135 0.000 2.383 366 S HA -0.143 4.325 4.470 -0.003 0.000 0.227 366 S C 2.004 176.541 174.600 -0.104 0.000 1.026 366 S CA 1.405 59.536 58.200 -0.114 0.000 0.981 366 S CB -0.032 63.092 63.200 -0.126 0.000 0.818 366 S HN 0.331 nan 8.310 nan 0.000 0.472 367 K N -0.523 119.812 120.400 -0.108 0.000 2.276 367 K HA 0.196 4.514 4.320 -0.003 0.000 0.198 367 K C 1.735 178.280 176.600 -0.091 0.000 1.052 367 K CA 0.564 56.794 56.287 -0.095 0.000 0.984 367 K CB 0.173 32.618 32.500 -0.092 0.000 0.836 367 K HN 0.204 nan 8.250 nan 0.000 0.490 368 E N -0.072 120.070 120.200 -0.097 0.000 2.399 368 E HA 0.039 4.388 4.350 -0.003 0.000 0.205 368 E C 1.880 178.420 176.600 -0.099 0.000 0.906 368 E CA 0.436 56.781 56.400 -0.092 0.000 0.998 368 E CB 0.649 30.297 29.700 -0.087 0.000 1.002 368 E HN -0.047 nan 8.360 nan 0.000 0.501 369 V N 1.090 120.939 119.914 -0.108 0.000 2.436 369 V HA 0.056 4.174 4.120 -0.003 0.000 0.240 369 V C 2.316 178.330 176.094 -0.133 0.000 1.040 369 V CA 1.497 63.726 62.300 -0.117 0.000 1.052 369 V CB -0.538 31.217 31.823 -0.114 0.000 0.707 369 V HN 0.183 nan 8.190 nan 0.000 0.469 370 A N 0.933 123.682 122.820 -0.118 0.000 1.902 370 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 370 A C 0.331 177.835 177.584 -0.133 0.000 1.181 370 A CA 1.996 53.962 52.037 -0.119 0.000 0.623 370 A CB -1.892 17.061 19.000 -0.078 0.000 0.818 370 A HN 0.534 nan 8.150 nan 0.000 0.443 371 P HA -0.083 nan 4.420 nan 0.000 0.225 371 P C 0.708 177.935 177.300 -0.121 0.000 1.148 371 P CA 0.953 63.990 63.100 -0.105 0.000 0.779 371 P CB 0.114 31.761 31.700 -0.088 0.000 0.780 372 K N -0.904 119.412 120.400 -0.141 0.000 2.397 372 K HA 0.180 4.499 4.320 -0.003 0.000 0.202 372 K C 0.377 176.850 176.600 -0.212 0.000 1.022 372 K CA -0.256 55.941 56.287 -0.150 0.000 1.141 372 K CB 0.253 32.675 32.500 -0.130 0.000 0.857 372 K HN 0.179 nan 8.250 nan 0.000 0.514 373 I N 3.185 123.587 120.570 -0.279 0.000 2.352 373 I HA 0.066 4.234 4.170 -0.003 0.000 0.290 373 I C 0.612 176.474 176.117 -0.425 0.000 1.036 373 I CA -1.421 59.602 61.300 -0.462 0.000 1.336 373 I CB -0.035 37.561 38.000 -0.674 0.000 1.407 373 I HN 0.016 nan 8.210 nan 0.000 0.497 374 L N 6.149 127.129 121.223 -0.404 0.000 2.529 374 L HA 0.120 4.458 4.340 -0.003 0.000 0.287 374 L C 0.121 176.908 176.870 -0.137 0.000 1.241 374 L CA 0.335 55.039 54.840 -0.227 0.000 0.857 374 L CB -0.095 41.869 42.059 -0.157 0.000 1.113 374 L HN 0.318 nan 8.230 nan 0.000 0.504 375 L N 2.923 124.119 121.223 -0.046 0.000 2.483 375 L HA 0.208 4.547 4.340 -0.003 0.000 0.276 375 L C -1.611 175.307 176.870 0.081 0.000 1.213 375 L CA -1.257 53.592 54.840 0.015 0.000 0.843 375 L CB 0.067 42.121 42.059 -0.008 0.000 1.107 375 L HN 0.648 nan 8.230 nan 0.000 0.487 376 P HA 0.086 nan 4.420 nan 0.000 0.271 376 P C -0.451 176.809 177.300 -0.066 0.000 1.244 376 P CA -0.318 62.742 63.100 -0.065 0.000 0.793 376 P CB 0.557 32.162 31.700 -0.159 0.000 0.984 377 K N 1.262 121.592 120.400 -0.117 0.000 2.362 377 K HA 0.321 4.639 4.320 -0.003 0.000 0.245 377 K C 0.503 177.086 176.600 -0.030 0.000 1.040 377 K CA -0.364 55.889 56.287 -0.056 0.000 0.961 377 K CB 0.617 33.086 32.500 -0.052 0.000 1.252 377 K HN 0.343 nan 8.250 nan 0.000 0.503 378 R N 0.000 120.521 120.500 0.034 0.000 2.786 378 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 378 R CA 0.000 56.162 56.100 0.103 0.000 0.921 378 R CB 0.000 30.353 30.300 0.088 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535