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 2e14_1_A DATA FIRST_RESID 11 DATA SEQUENCE PEMVRGQVFD VGPRYTNLSY IGEGAYGMVC SAYDNVNKVR VAIKKISPFE DATA SEQUENCE HQTYCQRTLR EIKILLRFRH ENIIGINDII RAPTIEQMKD VYIVQDLMET DATA SEQUENCE DLYKLLKTQH LSNDHICYFL YQILRGLKYI HSANVLHRDL KPSNLLLNTT DATA SEQUENCE CDLKICDFGL ARVADXXXXX XXXXXXXVAT RWYRAPEIML NSKGYTKSID DATA SEQUENCE IWSVGCILAE MLSNRPIFPG KHYLDQLNHI LGILGSPSQE DLNCIINLKA DATA SEQUENCE RNYLLSLPHK NKVPWNRLFP NADSKALDLL DKMLTFNPHK RIEVEQALAH DATA SEQUENCE PYLEQYYDPS DEPIAEAPFK FDMELDDLPK EKLKELIFEE TARFQPG 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.335 177.300 0.058 0.000 1.155 11 P CA 0.000 63.132 63.100 0.053 0.000 0.800 11 P CB 0.000 31.730 31.700 0.051 0.000 0.726 12 E N 3.571 123.812 120.200 0.069 0.000 2.081 12 E HA 0.383 4.735 4.350 0.004 0.000 0.281 12 E C 0.049 176.705 176.600 0.093 0.000 0.986 12 E CA -0.571 55.866 56.400 0.062 0.000 0.796 12 E CB 1.045 30.772 29.700 0.044 0.000 1.085 12 E HN 0.282 nan 8.360 nan 0.000 0.398 13 M N 2.953 122.599 119.600 0.076 0.000 2.061 13 M HA 0.267 4.750 4.480 0.004 0.000 0.346 13 M C -0.614 175.718 176.300 0.054 0.000 1.112 13 M CA -0.898 54.462 55.300 0.099 0.000 1.021 13 M CB 0.658 33.310 32.600 0.087 0.000 1.530 13 M HN 0.139 nan 8.290 nan 0.000 0.437 14 V N 5.717 125.652 119.914 0.034 0.000 2.385 14 V HA 0.314 4.437 4.120 0.004 0.000 0.269 14 V C 1.148 177.276 176.094 0.057 0.000 1.043 14 V CA -0.245 62.041 62.300 -0.024 0.000 0.906 14 V CB 0.254 31.948 31.823 -0.214 0.000 0.995 14 V HN 0.941 nan 8.190 nan 0.000 0.467 15 R N 3.300 123.830 120.500 0.050 0.000 3.667 15 R HA -0.337 4.005 4.340 0.004 0.000 0.512 15 R C 1.740 178.089 176.300 0.082 0.000 0.242 15 R CA 2.005 58.140 56.100 0.058 0.000 1.587 15 R CB -1.718 28.624 30.300 0.071 0.000 0.889 15 R HN 0.924 nan 8.270 nan 0.000 0.605 16 G N -0.013 108.853 108.800 0.111 0.000 3.025 16 G HA2 -0.342 3.620 3.960 0.004 0.000 0.219 16 G HA3 -0.342 3.620 3.960 0.004 0.000 0.219 16 G C 0.622 175.590 174.900 0.113 0.000 1.229 16 G CA 1.643 46.810 45.100 0.112 0.000 0.764 16 G HN 0.620 nan 8.290 nan 0.000 0.857 17 Q N -1.641 118.255 119.800 0.159 0.000 3.207 17 Q HA 0.514 4.856 4.340 0.004 0.000 0.224 17 Q C 0.515 176.652 176.000 0.229 0.000 1.062 17 Q CA -0.298 55.598 55.803 0.156 0.000 0.789 17 Q CB 1.302 30.111 28.738 0.119 0.000 2.631 17 Q HN 0.608 nan 8.270 nan 0.000 0.409 18 V N -1.707 118.332 119.914 0.208 0.000 3.214 18 V HA 0.475 4.597 4.120 0.004 0.000 0.306 18 V C -0.826 175.490 176.094 0.369 0.000 1.078 18 V CA -0.219 62.226 62.300 0.242 0.000 1.077 18 V CB 0.768 32.683 31.823 0.153 0.000 1.121 18 V HN 0.636 nan 8.190 nan 0.000 0.468 19 F N 0.651 120.636 119.950 0.057 0.000 3.065 19 F HA 0.360 4.889 4.527 0.004 0.000 0.383 19 F C -0.133 175.542 175.800 -0.208 0.000 1.259 19 F CA -0.765 57.195 58.000 -0.066 0.000 1.217 19 F CB 0.701 39.642 39.000 -0.098 0.000 2.042 19 F HN 0.553 nan 8.300 nan 0.000 0.641 20 D N 2.839 123.186 120.400 -0.088 0.000 2.489 20 D HA 0.109 4.752 4.640 0.004 0.000 0.237 20 D C 1.355 177.518 176.300 -0.228 0.000 1.212 20 D CA 0.472 54.438 54.000 -0.057 0.000 1.058 20 D CB 0.840 41.695 40.800 0.090 0.000 1.098 20 D HN 0.382 nan 8.370 nan 0.000 0.509 21 V N -0.049 119.766 119.914 -0.166 0.000 3.250 21 V HA 0.320 4.443 4.120 0.004 0.000 0.240 21 V C 1.286 177.380 176.094 -0.000 0.000 1.275 21 V CA 0.354 62.602 62.300 -0.087 0.000 1.206 21 V CB -0.543 31.271 31.823 -0.015 0.000 0.976 21 V HN 0.289 nan 8.190 nan 0.000 0.467 22 G N 2.335 111.136 108.800 0.001 0.000 2.855 22 G HA2 0.242 4.204 3.960 0.004 0.000 0.248 22 G HA3 0.242 4.204 3.960 0.004 0.000 0.248 22 G C -0.667 174.196 174.900 -0.061 0.000 1.243 22 G CA 0.368 45.451 45.100 -0.029 0.000 0.881 22 G HN 0.475 nan 8.290 nan 0.000 0.598 23 P HA 0.018 nan 4.420 nan 0.000 0.245 23 P C 1.401 178.603 177.300 -0.164 0.000 1.206 23 P CA 0.268 63.317 63.100 -0.085 0.000 0.781 23 P CB 0.277 31.939 31.700 -0.063 0.000 0.994 24 R N -0.498 119.822 120.500 -0.300 0.000 2.115 24 R HA -0.053 4.289 4.340 0.004 0.000 0.226 24 R C -0.002 175.910 176.300 -0.646 0.000 1.100 24 R CA 0.966 56.741 56.100 -0.542 0.000 0.980 24 R CB -0.083 29.741 30.300 -0.794 0.000 0.875 24 R HN 0.085 nan 8.270 nan 0.000 0.445 25 Y N 0.405 120.666 120.300 -0.066 0.000 2.376 25 Y HA 0.280 4.833 4.550 0.004 0.000 0.326 25 Y C 0.373 176.257 175.900 -0.027 0.000 0.970 25 Y CA -1.020 57.044 58.100 -0.060 0.000 1.248 25 Y CB 1.571 40.003 38.460 -0.047 0.000 1.117 25 Y HN 0.005 nan 8.280 nan 0.000 0.476 26 T N -1.179 113.452 114.554 0.129 0.000 2.678 26 T HA 0.398 4.750 4.350 0.004 0.000 0.260 26 T C -0.068 174.706 174.700 0.124 0.000 0.932 26 T CA -1.018 61.146 62.100 0.106 0.000 1.043 26 T CB 0.964 69.891 68.868 0.097 0.000 1.413 26 T HN 0.503 nan 8.240 nan 0.000 0.568 27 N N 0.873 119.629 118.700 0.093 0.000 2.580 27 N HA -0.123 4.619 4.740 0.004 0.000 0.301 27 N C -1.467 174.066 175.510 0.038 0.000 1.276 27 N CA 0.281 53.372 53.050 0.068 0.000 0.711 27 N CB -0.837 37.708 38.487 0.096 0.000 0.978 27 N HN 0.510 nan 8.380 nan 0.000 0.538 28 L N 1.350 122.565 121.223 -0.012 0.000 2.313 28 L HA 0.564 4.906 4.340 0.004 0.000 0.268 28 L C 1.231 178.060 176.870 -0.068 0.000 1.010 28 L CA -0.136 54.660 54.840 -0.074 0.000 0.814 28 L CB 1.984 43.944 42.059 -0.166 0.000 1.304 28 L HN 0.446 nan 8.230 nan 0.000 0.441 29 S N -0.493 115.155 115.700 -0.087 0.000 4.002 29 S HA 0.485 4.958 4.470 0.004 0.000 0.167 29 S C -1.522 173.102 174.600 0.041 0.000 0.914 29 S CA -0.133 58.053 58.200 -0.023 0.000 1.110 29 S CB 0.773 63.974 63.200 0.001 0.000 1.714 29 S HN 0.520 nan 8.310 nan 0.000 0.858 30 Y N 0.804 121.029 120.300 -0.125 0.000 2.526 30 Y HA 0.207 4.759 4.550 0.004 0.000 0.353 30 Y C -1.177 174.676 175.900 -0.078 0.000 1.362 30 Y CA -0.558 57.471 58.100 -0.118 0.000 1.533 30 Y CB 0.175 38.574 38.460 -0.102 0.000 1.329 30 Y HN 0.431 nan 8.280 nan 0.000 0.511 31 I N 1.725 122.343 120.570 0.080 0.000 4.765 31 I HA 0.711 4.884 4.170 0.004 0.000 0.349 31 I C 0.333 176.505 176.117 0.092 0.000 1.278 31 I CA 0.217 61.592 61.300 0.126 0.000 1.331 31 I CB 1.503 39.504 38.000 0.001 0.000 1.570 31 I HN 0.743 nan 8.210 nan 0.000 0.538 32 G N 1.662 110.387 108.800 -0.125 0.000 2.733 32 G HA2 0.402 4.364 3.960 0.004 0.000 0.297 32 G HA3 0.402 4.364 3.960 0.004 0.000 0.297 32 G C -1.856 172.932 174.900 -0.187 0.000 1.452 32 G CA -0.300 44.770 45.100 -0.051 0.000 0.940 32 G HN 0.174 nan 8.290 nan 0.000 0.547 33 E N -0.007 120.220 120.200 0.045 0.000 2.700 33 E HA 0.776 5.128 4.350 0.004 0.000 0.253 33 E C 0.141 176.650 176.600 -0.151 0.000 1.175 33 E CA -0.372 56.047 56.400 0.031 0.000 1.010 33 E CB 1.874 31.657 29.700 0.137 0.000 1.284 33 E HN 1.523 nan 8.360 nan 0.000 0.557 34 G N -0.808 107.891 108.800 -0.168 0.000 2.220 34 G HA2 0.243 4.205 3.960 0.004 0.000 0.232 34 G HA3 0.243 4.205 3.960 0.004 0.000 0.232 34 G C -0.045 174.687 174.900 -0.280 0.000 1.680 34 G CA -0.099 44.825 45.100 -0.292 0.000 0.922 34 G HN 0.568 nan 8.290 nan 0.000 0.723 35 A N 1.431 124.183 122.820 -0.113 0.000 2.186 35 A HA 0.092 4.414 4.320 0.004 0.000 0.219 35 A C 1.608 179.177 177.584 -0.025 0.000 1.159 35 A CA 2.397 54.413 52.037 -0.036 0.000 0.680 35 A CB -0.632 18.392 19.000 0.040 0.000 0.787 35 A HN 1.894 nan 8.150 nan 0.000 0.467 36 Y N -3.369 116.902 120.300 -0.048 0.000 2.467 36 Y HA 0.534 5.087 4.550 0.004 0.000 0.250 36 Y C 0.542 176.374 175.900 -0.114 0.000 1.155 36 Y CA -0.406 57.633 58.100 -0.101 0.000 1.249 36 Y CB -0.109 38.331 38.460 -0.034 0.000 1.146 36 Y HN 0.282 nan 8.280 nan 0.000 0.524 37 G N 1.013 109.526 108.800 -0.477 0.000 2.402 37 G HA2 0.286 4.249 3.960 0.004 0.000 0.301 37 G HA3 0.286 4.249 3.960 0.004 0.000 0.301 37 G C -2.048 172.666 174.900 -0.309 0.000 1.615 37 G CA -1.004 43.898 45.100 -0.329 0.000 0.889 37 G HN 0.162 nan 8.290 nan 0.000 0.647 38 M N 2.033 121.566 119.600 -0.111 0.000 2.264 38 M HA 0.610 5.093 4.480 0.004 0.000 0.352 38 M C -0.825 175.455 176.300 -0.033 0.000 1.173 38 M CA -0.725 54.524 55.300 -0.086 0.000 1.075 38 M CB 1.464 34.130 32.600 0.109 0.000 1.621 38 M HN 0.245 nan 8.290 nan 0.000 0.457 39 V N 5.198 124.937 119.914 -0.292 0.000 2.347 39 V HA 0.369 4.492 4.120 0.004 0.000 0.280 39 V C -0.502 175.380 176.094 -0.354 0.000 1.021 39 V CA -0.511 61.662 62.300 -0.211 0.000 0.847 39 V CB 1.042 32.746 31.823 -0.198 0.000 0.990 39 V HN 0.982 nan 8.190 nan 0.000 0.444 40 C N 3.300 122.460 119.300 -0.233 0.000 2.667 40 C HA 0.794 5.256 4.460 0.004 0.000 0.323 40 C C 0.591 175.479 174.990 -0.170 0.000 1.214 40 C CA -0.758 58.073 59.018 -0.312 0.000 1.721 40 C CB 2.052 29.440 27.740 -0.586 0.000 2.275 40 C HN 0.897 nan 8.230 nan 0.000 0.491 41 S N 0.989 116.612 115.700 -0.129 0.000 2.565 41 S HA 0.892 5.364 4.470 0.004 0.000 0.290 41 S C -0.691 173.873 174.600 -0.060 0.000 1.150 41 S CA -0.367 57.790 58.200 -0.072 0.000 1.058 41 S CB 1.522 64.702 63.200 -0.033 0.000 1.032 41 S HN 1.490 nan 8.310 nan 0.000 0.510 42 A N 1.386 124.192 122.820 -0.024 0.000 2.566 42 A HA 0.560 4.883 4.320 0.004 0.000 0.297 42 A C -1.478 176.189 177.584 0.139 0.000 1.059 42 A CA -0.759 51.303 52.037 0.043 0.000 0.691 42 A CB 0.762 19.776 19.000 0.024 0.000 1.282 42 A HN 0.978 nan 8.150 nan 0.000 0.401 43 Y N 1.649 121.987 120.300 0.064 0.000 2.442 43 Y HA 0.423 4.975 4.550 0.004 0.000 0.330 43 Y C 0.044 176.051 175.900 0.179 0.000 1.129 43 Y CA -0.046 58.107 58.100 0.087 0.000 1.365 43 Y CB 0.791 39.282 38.460 0.051 0.000 1.233 43 Y HN 0.708 nan 8.280 nan 0.000 0.529 44 D N 4.285 124.488 120.400 -0.328 0.000 2.396 44 D HA 0.160 4.803 4.640 0.004 0.000 0.225 44 D C 0.099 175.973 176.300 -0.709 0.000 1.121 44 D CA -0.311 53.559 54.000 -0.216 0.000 0.853 44 D CB 0.469 41.377 40.800 0.180 0.000 1.043 44 D HN 0.632 nan 8.370 nan 0.000 0.500 45 N N 2.312 120.648 118.700 -0.606 0.000 2.443 45 N HA -0.102 4.641 4.740 0.004 0.000 0.184 45 N C 1.367 176.732 175.510 -0.242 0.000 1.037 45 N CA 0.432 53.222 53.050 -0.433 0.000 0.896 45 N CB 0.257 38.617 38.487 -0.212 0.000 0.959 45 N HN 0.297 nan 8.380 nan 0.000 0.442 46 V N 0.030 119.814 119.914 -0.217 0.000 2.685 46 V HA 0.027 4.149 4.120 0.004 0.000 0.244 46 V C 0.792 176.847 176.094 -0.066 0.000 1.054 46 V CA 1.136 63.366 62.300 -0.117 0.000 1.076 46 V CB -0.097 31.663 31.823 -0.105 0.000 0.725 46 V HN 0.278 nan 8.190 nan 0.000 0.467 47 N N -0.429 118.234 118.700 -0.061 0.000 2.236 47 N HA 0.089 4.831 4.740 0.004 0.000 0.196 47 N C 0.295 175.812 175.510 0.012 0.000 1.114 47 N CA -0.053 52.993 53.050 -0.006 0.000 0.859 47 N CB 0.257 38.761 38.487 0.028 0.000 0.982 47 N HN 0.004 nan 8.380 nan 0.000 0.493 48 K N -0.271 120.108 120.400 -0.035 0.000 3.069 48 K HA -0.125 4.198 4.320 0.004 0.000 0.267 48 K C -0.818 175.965 176.600 0.304 0.000 1.082 48 K CA 0.653 57.020 56.287 0.135 0.000 0.782 48 K CB -2.325 30.267 32.500 0.153 0.000 1.230 48 K HN 0.278 nan 8.250 nan 0.000 0.488 49 V N -3.208 116.829 119.914 0.206 0.000 3.012 49 V HA 0.595 4.717 4.120 0.004 0.000 0.307 49 V C 0.508 176.749 176.094 0.245 0.000 1.166 49 V CA -1.331 61.115 62.300 0.242 0.000 0.974 49 V CB 2.328 34.225 31.823 0.123 0.000 1.040 49 V HN 0.192 nan 8.190 nan 0.000 0.428 50 R N 1.510 122.167 120.500 0.262 0.000 2.801 50 R HA 0.725 5.068 4.340 0.004 0.000 0.273 50 R C -0.167 176.182 176.300 0.082 0.000 1.080 50 R CA 0.334 56.554 56.100 0.200 0.000 1.197 50 R CB 1.285 31.667 30.300 0.136 0.000 1.109 50 R HN 1.273 nan 8.270 nan 0.000 0.535 51 V N -3.605 116.321 119.914 0.020 0.000 3.226 51 V HA 0.758 4.881 4.120 0.004 0.000 0.304 51 V C -1.323 174.718 176.094 -0.088 0.000 1.336 51 V CA -1.244 61.025 62.300 -0.052 0.000 1.066 51 V CB 1.864 33.609 31.823 -0.131 0.000 1.087 51 V HN 0.854 nan 8.190 nan 0.000 0.451 52 A N 1.626 124.386 122.820 -0.099 0.000 2.276 52 A HA 0.891 5.213 4.320 0.004 0.000 0.316 52 A C -0.568 176.945 177.584 -0.118 0.000 1.229 52 A CA -0.530 51.453 52.037 -0.090 0.000 0.851 52 A CB 0.209 19.174 19.000 -0.059 0.000 1.165 52 A HN 0.916 nan 8.150 nan 0.000 0.513 53 I N 2.968 123.485 120.570 -0.087 0.000 2.382 53 I HA 0.273 4.446 4.170 0.004 0.000 0.285 53 I C 0.146 176.330 176.117 0.111 0.000 1.007 53 I CA -0.349 60.935 61.300 -0.027 0.000 1.142 53 I CB 1.578 39.573 38.000 -0.008 0.000 1.289 53 I HN 0.612 nan 8.210 nan 0.000 0.453 54 K N 7.709 128.153 120.400 0.073 0.000 2.234 54 K HA 0.338 4.660 4.320 0.004 0.000 0.277 54 K C -0.594 176.059 176.600 0.087 0.000 1.038 54 K CA -0.550 55.783 56.287 0.076 0.000 0.888 54 K CB 1.241 33.758 32.500 0.028 0.000 1.091 54 K HN 0.510 nan 8.250 nan 0.000 0.467 55 K N 4.946 125.382 120.400 0.060 0.000 2.110 55 K HA 0.402 4.725 4.320 0.004 0.000 0.263 55 K C -0.895 175.600 176.600 -0.175 0.000 0.975 55 K CA -0.560 55.644 56.287 -0.139 0.000 0.895 55 K CB 0.789 33.035 32.500 -0.422 0.000 1.060 55 K HN 0.553 nan 8.250 nan 0.000 0.448 56 I N 2.054 122.457 120.570 -0.278 0.000 2.571 56 I HA 0.118 4.291 4.170 0.004 0.000 0.289 56 I C -0.975 174.966 176.117 -0.294 0.000 1.115 56 I CA -0.604 60.583 61.300 -0.189 0.000 1.045 56 I CB 2.427 40.351 38.000 -0.127 0.000 1.238 56 I HN 0.500 nan 8.210 nan 0.000 0.424 57 S N 6.996 122.547 115.700 -0.248 0.000 2.150 57 S HA 0.281 4.754 4.470 0.004 0.000 0.171 57 S C -1.536 172.870 174.600 -0.323 0.000 1.620 57 S CA -0.906 57.137 58.200 -0.262 0.000 1.190 57 S CB 0.433 63.530 63.200 -0.171 0.000 1.102 57 S HN 0.566 nan 8.310 nan 0.000 0.464 58 P HA 0.013 nan 4.420 nan 0.000 0.211 58 P C 0.999 178.129 177.300 -0.283 0.000 1.191 58 P CA 0.799 63.626 63.100 -0.455 0.000 0.909 58 P CB -0.177 31.222 31.700 -0.502 0.000 0.770 59 F N 0.853 120.787 119.950 -0.026 0.000 2.013 59 F HA -0.301 4.228 4.527 0.004 0.000 0.273 59 F C 2.220 177.998 175.800 -0.036 0.000 1.024 59 F CA 1.752 59.739 58.000 -0.022 0.000 1.387 59 F CB -2.062 36.911 39.000 -0.046 0.000 1.000 59 F HN 0.027 nan 8.300 nan 0.000 0.478 60 E N -0.361 119.884 120.200 0.075 0.000 2.048 60 E HA -0.169 4.184 4.350 0.004 0.000 0.202 60 E C 0.826 177.318 176.600 -0.180 0.000 1.021 60 E CA 1.923 58.275 56.400 -0.081 0.000 0.825 60 E CB -0.639 28.990 29.700 -0.118 0.000 0.756 60 E HN 0.559 nan 8.360 nan 0.000 0.454 61 H N -1.479 117.697 119.070 0.177 0.000 2.649 61 H HA 0.205 4.763 4.556 0.004 0.000 0.337 61 H C 1.232 176.685 175.328 0.208 0.000 1.282 61 H CA -0.521 55.673 56.048 0.243 0.000 1.333 61 H CB 1.006 31.020 29.762 0.421 0.000 1.787 61 H HN -0.131 nan 8.280 nan 0.000 0.632 62 Q N 0.285 120.242 119.800 0.263 0.000 2.141 62 Q HA -0.079 4.263 4.340 0.004 0.000 0.194 62 Q C 2.038 178.089 176.000 0.085 0.000 0.975 62 Q CA 1.696 57.586 55.803 0.144 0.000 0.834 62 Q CB -0.410 28.380 28.738 0.087 0.000 0.916 62 Q HN 0.933 nan 8.270 nan 0.000 0.484 63 T N -0.506 114.045 114.554 -0.005 0.000 2.701 63 T HA -0.272 4.081 4.350 0.004 0.000 0.265 63 T C 1.801 176.443 174.700 -0.096 0.000 1.032 63 T CA 2.019 64.055 62.100 -0.106 0.000 1.158 63 T CB -0.992 67.728 68.868 -0.247 0.000 0.854 63 T HN 0.261 nan 8.240 nan 0.000 0.463 64 Y N 1.387 121.669 120.300 -0.030 0.000 2.128 64 Y HA -0.063 4.489 4.550 0.004 0.000 0.284 64 Y C 3.279 179.114 175.900 -0.108 0.000 1.154 64 Y CA 0.689 58.743 58.100 -0.077 0.000 1.149 64 Y CB -1.057 37.379 38.460 -0.041 0.000 0.976 64 Y HN 0.403 nan 8.280 nan 0.000 0.505 65 C N -1.010 118.350 119.300 0.099 0.000 2.468 65 C HA -0.094 4.368 4.460 0.004 0.000 0.277 65 C C 2.599 177.603 174.990 0.025 0.000 1.400 65 C CA 0.349 59.373 59.018 0.009 0.000 1.770 65 C CB -1.156 26.633 27.740 0.082 0.000 1.905 65 C HN 0.551 nan 8.230 nan 0.000 0.519 66 Q N 0.862 120.679 119.800 0.029 0.000 2.079 66 Q HA -0.115 4.227 4.340 0.004 0.000 0.200 66 Q C 2.462 178.471 176.000 0.016 0.000 0.974 66 Q CA 1.420 57.235 55.803 0.019 0.000 0.840 66 Q CB 0.045 28.787 28.738 0.005 0.000 0.898 66 Q HN 0.646 nan 8.270 nan 0.000 0.430 67 R N -1.139 119.353 120.500 -0.014 0.000 2.080 67 R HA 0.024 4.366 4.340 0.004 0.000 0.222 67 R C 2.373 178.652 176.300 -0.035 0.000 1.107 67 R CA 1.320 57.401 56.100 -0.033 0.000 0.980 67 R CB -0.405 29.839 30.300 -0.092 0.000 0.879 67 R HN 0.176 nan 8.270 nan 0.000 0.439 68 T N 1.799 116.322 114.554 -0.051 0.000 2.620 68 T HA -0.148 4.205 4.350 0.004 0.000 0.267 68 T C 0.903 175.585 174.700 -0.030 0.000 1.044 68 T CA 1.116 63.174 62.100 -0.071 0.000 1.161 68 T CB -0.162 68.628 68.868 -0.129 0.000 0.862 68 T HN 0.005 nan 8.240 nan 0.000 0.438 69 L N 1.837 123.062 121.223 0.004 0.000 2.512 69 L HA 0.470 4.813 4.340 0.004 0.000 0.247 69 L C 0.740 177.655 176.870 0.075 0.000 1.204 69 L CA 0.535 55.399 54.840 0.041 0.000 1.153 69 L CB -0.285 41.810 42.059 0.059 0.000 1.415 69 L HN 0.228 nan 8.230 nan 0.000 0.406 70 R N 0.361 120.902 120.500 0.069 0.000 2.303 70 R HA -0.017 4.325 4.340 0.004 0.000 0.058 70 R C 1.270 177.602 176.300 0.054 0.000 0.827 70 R CA 0.534 56.703 56.100 0.117 0.000 2.966 70 R CB 0.090 30.460 30.300 0.116 0.000 1.253 70 R HN 0.471 nan 8.270 nan 0.000 0.527 71 E N 0.869 121.075 120.200 0.010 0.000 2.230 71 E HA 0.006 4.358 4.350 0.004 0.000 0.192 71 E C 1.443 178.005 176.600 -0.065 0.000 0.987 71 E CA 0.829 57.217 56.400 -0.019 0.000 0.841 71 E CB 0.239 29.935 29.700 -0.006 0.000 0.783 71 E HN 0.392 nan 8.360 nan 0.000 0.481 72 I N 1.168 121.718 120.570 -0.034 0.000 2.133 72 I HA -0.250 3.923 4.170 0.004 0.000 0.238 72 I C 2.363 178.471 176.117 -0.014 0.000 1.074 72 I CA 0.803 62.078 61.300 -0.042 0.000 1.342 72 I CB -0.349 37.636 38.000 -0.025 0.000 1.053 72 I HN 0.002 nan 8.210 nan 0.000 0.404 73 K N 1.019 121.440 120.400 0.036 0.000 2.059 73 K HA -0.179 4.143 4.320 0.004 0.000 0.212 73 K C 1.990 178.628 176.600 0.064 0.000 1.050 73 K CA 1.570 57.898 56.287 0.069 0.000 0.927 73 K CB -0.616 31.970 32.500 0.143 0.000 0.714 73 K HN 0.316 nan 8.250 nan 0.000 0.447 74 I N 0.980 121.549 120.570 -0.002 0.000 2.036 74 I HA -0.284 3.888 4.170 0.004 0.000 0.231 74 I C 2.379 178.319 176.117 -0.296 0.000 1.044 74 I CA 0.991 62.167 61.300 -0.208 0.000 1.315 74 I CB -1.059 36.628 38.000 -0.523 0.000 1.051 74 I HN 0.022 nan 8.210 nan 0.000 0.391 75 L N 0.553 121.535 121.223 -0.401 0.000 2.085 75 L HA -0.250 4.092 4.340 0.004 0.000 0.218 75 L C 2.577 179.427 176.870 -0.033 0.000 1.080 75 L CA 1.765 56.441 54.840 -0.272 0.000 0.776 75 L CB -1.417 40.496 42.059 -0.242 0.000 0.891 75 L HN 0.291 nan 8.230 nan 0.000 0.437 76 L N -1.277 119.954 121.223 0.013 0.000 2.201 76 L HA -0.180 4.163 4.340 0.004 0.000 0.212 76 L C 2.372 179.337 176.870 0.159 0.000 1.105 76 L CA 0.952 55.852 54.840 0.100 0.000 0.775 76 L CB -0.273 41.855 42.059 0.114 0.000 0.913 76 L HN 0.306 nan 8.230 nan 0.000 0.440 77 R N -1.255 119.378 120.500 0.222 0.000 2.362 77 R HA 0.111 4.454 4.340 0.004 0.000 0.227 77 R C -0.138 176.486 176.300 0.540 0.000 0.905 77 R CA -0.142 56.154 56.100 0.326 0.000 1.067 77 R CB 0.361 30.847 30.300 0.310 0.000 1.078 77 R HN -0.072 nan 8.270 nan 0.000 0.516 78 F N 0.009 120.039 119.950 0.134 0.000 2.509 78 F HA 0.564 5.093 4.527 0.004 0.000 0.334 78 F C 0.164 176.009 175.800 0.076 0.000 1.060 78 F CA -1.155 56.946 58.000 0.169 0.000 0.997 78 F CB 1.580 40.638 39.000 0.097 0.000 1.271 78 F HN -0.207 nan 8.300 nan 0.000 0.488 79 R N 1.317 121.913 120.500 0.159 0.000 3.179 79 R HA 0.127 4.469 4.340 0.004 0.000 0.231 79 R C -1.586 174.614 176.300 -0.167 0.000 1.796 79 R CA -0.405 55.703 56.100 0.012 0.000 1.233 79 R CB 0.826 31.145 30.300 0.031 0.000 1.545 79 R HN 0.632 nan 8.270 nan 0.000 0.552 80 H N 0.903 119.789 119.070 -0.306 0.000 2.637 80 H HA 0.177 4.735 4.556 0.004 0.000 0.363 80 H C 0.235 175.450 175.328 -0.188 0.000 1.131 80 H CA -0.315 55.498 56.048 -0.393 0.000 1.183 80 H CB 1.790 31.137 29.762 -0.692 0.000 1.637 80 H HN 0.392 nan 8.280 nan 0.000 0.531 81 E N 2.035 122.017 120.200 -0.363 0.000 2.209 81 E HA -0.152 4.201 4.350 0.004 0.000 0.196 81 E C 0.271 176.869 176.600 -0.003 0.000 0.993 81 E CA 1.138 57.446 56.400 -0.153 0.000 0.819 81 E CB 0.125 29.709 29.700 -0.193 0.000 0.745 81 E HN 0.545 nan 8.360 nan 0.000 0.477 82 N N 0.190 118.994 118.700 0.173 0.000 2.320 82 N HA 0.218 4.960 4.740 0.004 0.000 0.237 82 N C -0.791 174.775 175.510 0.093 0.000 1.129 82 N CA -0.021 53.099 53.050 0.116 0.000 0.854 82 N CB 0.639 39.180 38.487 0.091 0.000 1.083 82 N HN -0.001 nan 8.380 nan 0.000 0.504 83 I N 0.772 121.404 120.570 0.103 0.000 2.571 83 I HA 0.257 4.430 4.170 0.004 0.000 0.289 83 I C -1.046 175.114 176.117 0.071 0.000 1.115 83 I CA -0.827 60.545 61.300 0.120 0.000 1.045 83 I CB 2.396 40.473 38.000 0.129 0.000 1.238 83 I HN -0.008 nan 8.210 nan 0.000 0.424 84 I N 5.476 126.095 120.570 0.081 0.000 2.322 84 I HA 0.347 4.519 4.170 0.004 0.000 0.292 84 I C 0.710 176.838 176.117 0.019 0.000 1.060 84 I CA 0.470 61.796 61.300 0.043 0.000 1.309 84 I CB 0.574 38.598 38.000 0.041 0.000 1.415 84 I HN 0.708 nan 8.210 nan 0.000 0.492 85 G N 7.646 116.448 108.800 0.004 0.000 2.563 85 G HA2 0.444 4.406 3.960 0.004 0.000 0.283 85 G HA3 0.444 4.406 3.960 0.004 0.000 0.283 85 G C -0.155 174.734 174.900 -0.019 0.000 1.309 85 G CA -0.691 44.402 45.100 -0.013 0.000 1.022 85 G HN 0.588 nan 8.290 nan 0.000 0.501 86 I N 0.664 121.216 120.570 -0.030 0.000 2.312 86 I HA 0.101 4.274 4.170 0.004 0.000 0.291 86 I C 0.835 176.949 176.117 -0.005 0.000 1.031 86 I CA -0.095 61.164 61.300 -0.068 0.000 1.293 86 I CB 1.303 39.207 38.000 -0.160 0.000 1.403 86 I HN 0.615 nan 8.210 nan 0.000 0.484 87 N N 3.771 122.473 118.700 0.004 0.000 2.376 87 N HA -0.022 4.720 4.740 0.004 0.000 0.177 87 N C -0.337 175.297 175.510 0.207 0.000 1.024 87 N CA 0.277 53.383 53.050 0.094 0.000 0.893 87 N CB 0.296 38.817 38.487 0.056 0.000 0.980 87 N HN 0.644 nan 8.380 nan 0.000 0.439 88 D N -0.891 119.539 120.400 0.051 0.000 2.884 88 D HA 0.203 4.845 4.640 0.004 0.000 0.255 88 D C -1.960 174.243 176.300 -0.161 0.000 1.142 88 D CA -0.547 53.526 54.000 0.121 0.000 0.726 88 D CB 0.730 41.754 40.800 0.373 0.000 1.436 88 D HN -0.145 nan 8.370 nan 0.000 0.441 89 I N 2.032 122.467 120.570 -0.226 0.000 2.509 89 I HA 0.505 4.677 4.170 0.004 0.000 0.293 89 I C -0.286 175.884 176.117 0.089 0.000 1.020 89 I CA -0.978 60.247 61.300 -0.125 0.000 1.088 89 I CB 1.904 39.737 38.000 -0.278 0.000 1.267 89 I HN 0.350 nan 8.210 nan 0.000 0.430 90 I N 6.003 126.671 120.570 0.164 0.000 2.404 90 I HA 0.500 4.673 4.170 0.004 0.000 0.293 90 I C -0.227 176.059 176.117 0.281 0.000 0.992 90 I CA -0.449 60.991 61.300 0.233 0.000 1.149 90 I CB 1.444 39.595 38.000 0.253 0.000 1.315 90 I HN 0.710 nan 8.210 nan 0.000 0.446 91 R N 4.678 125.297 120.500 0.199 0.000 2.844 91 R HA 0.863 5.206 4.340 0.004 0.000 0.264 91 R C -1.151 175.249 176.300 0.167 0.000 1.077 91 R CA -0.987 55.217 56.100 0.174 0.000 0.953 91 R CB 0.833 31.203 30.300 0.116 0.000 1.272 91 R HN 0.467 nan 8.270 nan 0.000 0.447 92 A N 0.812 123.739 122.820 0.179 0.000 2.287 92 A HA 0.477 4.800 4.320 0.004 0.000 0.273 92 A C -1.799 175.911 177.584 0.211 0.000 1.091 92 A CA -1.576 50.562 52.037 0.168 0.000 0.817 92 A CB -0.027 19.057 19.000 0.141 0.000 1.069 92 A HN 0.726 nan 8.150 nan 0.000 0.492 93 P HA 0.037 nan 4.420 nan 0.000 0.235 93 P C 0.315 177.801 177.300 0.309 0.000 1.177 93 P CA 1.093 64.312 63.100 0.198 0.000 0.785 93 P CB 0.026 31.793 31.700 0.113 0.000 0.885 94 T N -3.205 111.470 114.554 0.201 0.000 2.812 94 T HA 0.436 4.789 4.350 0.004 0.000 0.282 94 T C 1.253 175.841 174.700 -0.187 0.000 0.990 94 T CA -0.764 61.355 62.100 0.032 0.000 0.960 94 T CB 1.059 69.916 68.868 -0.019 0.000 0.948 94 T HN -0.225 nan 8.240 nan 0.000 0.438 95 I N 1.778 121.930 120.570 -0.696 0.000 2.091 95 I HA -0.284 3.888 4.170 0.004 0.000 0.240 95 I C 2.498 178.373 176.117 -0.404 0.000 1.046 95 I CA 1.907 62.718 61.300 -0.814 0.000 1.306 95 I CB -0.472 37.002 38.000 -0.876 0.000 1.018 95 I HN 0.796 nan 8.210 nan 0.000 0.404 96 E N 0.367 120.387 120.200 -0.301 0.000 2.501 96 E HA -0.273 4.080 4.350 0.004 0.000 0.203 96 E C 1.803 178.311 176.600 -0.154 0.000 1.072 96 E CA 0.721 56.997 56.400 -0.207 0.000 0.885 96 E CB -0.278 29.331 29.700 -0.152 0.000 0.813 96 E HN 0.657 nan 8.360 nan 0.000 0.556 97 Q N 0.055 119.775 119.800 -0.133 0.000 2.280 97 Q HA 0.178 4.520 4.340 0.004 0.000 0.244 97 Q C 0.505 176.475 176.000 -0.050 0.000 0.847 97 Q CA -0.260 55.504 55.803 -0.066 0.000 0.945 97 Q CB 0.595 29.321 28.738 -0.019 0.000 1.115 97 Q HN 0.199 nan 8.270 nan 0.000 0.513 98 M N 2.027 121.575 119.600 -0.087 0.000 2.266 98 M HA 0.098 4.580 4.480 0.004 0.000 0.340 98 M C -0.813 175.406 176.300 -0.135 0.000 1.486 98 M CA 0.736 56.012 55.300 -0.039 0.000 1.209 98 M CB 0.102 32.715 32.600 0.021 0.000 1.714 98 M HN -0.145 nan 8.290 nan 0.000 0.459 99 K N 3.890 124.309 120.400 0.032 0.000 2.972 99 K HA 0.273 4.596 4.320 0.004 0.000 0.209 99 K C -1.683 175.037 176.600 0.199 0.000 1.128 99 K CA -0.335 56.031 56.287 0.132 0.000 1.024 99 K CB 0.135 32.658 32.500 0.038 0.000 0.754 99 K HN 0.837 nan 8.250 nan 0.000 0.454 100 D N -2.079 118.457 120.400 0.225 0.000 2.540 100 D HA -0.002 4.641 4.640 0.004 0.000 0.201 100 D C -1.113 174.991 176.300 -0.326 0.000 0.980 100 D CA -0.670 53.247 54.000 -0.139 0.000 0.896 100 D CB 0.314 40.919 40.800 -0.326 0.000 3.727 100 D HN -0.186 nan 8.370 nan 0.000 0.466 101 V N 1.476 121.156 119.914 -0.390 0.000 2.581 101 V HA 0.620 4.742 4.120 0.004 0.000 0.303 101 V C -0.918 174.891 176.094 -0.475 0.000 1.041 101 V CA -0.609 61.493 62.300 -0.330 0.000 0.907 101 V CB 1.436 33.180 31.823 -0.132 0.000 0.994 101 V HN 0.602 nan 8.190 nan 0.000 0.442 102 Y N 4.389 124.642 120.300 -0.080 0.000 2.345 102 Y HA 0.618 5.171 4.550 0.004 0.000 0.331 102 Y C 0.295 176.143 175.900 -0.088 0.000 0.959 102 Y CA -0.821 57.218 58.100 -0.100 0.000 1.204 102 Y CB 1.289 39.697 38.460 -0.088 0.000 1.135 102 Y HN 0.544 nan 8.280 nan 0.000 0.477 103 I N 1.290 121.877 120.570 0.029 0.000 2.315 103 I HA 0.562 4.734 4.170 0.004 0.000 0.291 103 I C -0.646 175.438 176.117 -0.055 0.000 1.006 103 I CA -1.009 60.261 61.300 -0.051 0.000 1.265 103 I CB 0.934 38.885 38.000 -0.082 0.000 1.387 103 I HN 0.201 nan 8.210 nan 0.000 0.475 104 V N 6.809 126.665 119.914 -0.097 0.000 2.498 104 V HA 0.320 4.442 4.120 0.004 0.000 0.279 104 V C 0.288 176.314 176.094 -0.114 0.000 1.048 104 V CA -0.111 62.093 62.300 -0.160 0.000 0.967 104 V CB 1.086 32.752 31.823 -0.262 0.000 0.988 104 V HN 0.858 nan 8.190 nan 0.000 0.473 105 Q N 2.103 121.840 119.800 -0.105 0.000 2.587 105 Q HA 0.448 4.791 4.340 0.004 0.000 0.293 105 Q C -1.291 174.676 176.000 -0.054 0.000 1.083 105 Q CA -1.153 54.614 55.803 -0.060 0.000 0.792 105 Q CB 1.673 30.388 28.738 -0.039 0.000 1.484 105 Q HN 0.576 nan 8.270 nan 0.000 0.446 106 D N 0.889 121.275 120.400 -0.025 0.000 2.362 106 D HA 0.108 4.751 4.640 0.004 0.000 0.238 106 D C -0.681 175.608 176.300 -0.018 0.000 1.212 106 D CA 0.045 54.037 54.000 -0.013 0.000 0.902 106 D CB 0.600 41.401 40.800 0.002 0.000 1.180 106 D HN 0.128 nan 8.370 nan 0.000 0.445 107 L N 2.698 123.917 121.223 -0.007 0.000 2.297 107 L HA 0.207 4.549 4.340 0.004 0.000 0.277 107 L C -0.623 176.248 176.870 0.003 0.000 1.040 107 L CA -0.460 54.377 54.840 -0.006 0.000 0.867 107 L CB 0.306 42.367 42.059 0.003 0.000 1.244 107 L HN 0.181 nan 8.230 nan 0.000 0.433 108 M N 1.735 121.333 119.600 -0.003 0.000 2.202 108 M HA 0.171 4.653 4.480 0.004 0.000 0.316 108 M C 1.274 177.576 176.300 0.003 0.000 1.138 108 M CA 0.080 55.380 55.300 -0.000 0.000 1.151 108 M CB 0.802 33.396 32.600 -0.010 0.000 1.422 108 M HN 0.564 nan 8.290 nan 0.000 0.471 109 E N 0.662 120.866 120.200 0.008 0.000 2.028 109 E HA -0.033 4.320 4.350 0.004 0.000 0.190 109 E C 0.234 176.839 176.600 0.009 0.000 0.984 109 E CA 1.062 57.470 56.400 0.013 0.000 0.800 109 E CB 0.437 30.149 29.700 0.021 0.000 0.758 109 E HN 0.724 nan 8.360 nan 0.000 0.448 110 T N -1.331 113.223 114.554 -0.001 0.000 2.718 110 T HA 0.352 4.705 4.350 0.004 0.000 0.306 110 T C -2.087 172.597 174.700 -0.026 0.000 1.485 110 T CA -0.414 61.686 62.100 -0.001 0.000 0.997 110 T CB 0.791 69.666 68.868 0.012 0.000 1.504 110 T HN 0.220 nan 8.240 nan 0.000 0.497 111 D N 0.829 121.221 120.400 -0.015 0.000 2.374 111 D HA 0.404 5.046 4.640 0.004 0.000 0.239 111 D C 1.289 177.564 176.300 -0.041 0.000 0.991 111 D CA -0.936 53.037 54.000 -0.044 0.000 0.960 111 D CB 0.613 41.394 40.800 -0.031 0.000 1.284 111 D HN 0.344 nan 8.370 nan 0.000 0.512 112 L N 0.536 121.698 121.223 -0.102 0.000 2.261 112 L HA -0.159 4.183 4.340 0.004 0.000 0.216 112 L C 1.283 178.164 176.870 0.018 0.000 1.114 112 L CA 1.577 56.352 54.840 -0.108 0.000 0.777 112 L CB -0.570 41.380 42.059 -0.183 0.000 0.910 112 L HN 0.670 nan 8.230 nan 0.000 0.440 113 Y N 0.533 120.791 120.300 -0.070 0.000 2.365 113 Y HA -0.133 4.420 4.550 0.004 0.000 0.293 113 Y C 2.363 178.266 175.900 0.004 0.000 1.119 113 Y CA 1.243 59.331 58.100 -0.020 0.000 1.203 113 Y CB -0.057 38.386 38.460 -0.028 0.000 1.026 113 Y HN 0.046 nan 8.280 nan 0.000 0.549 114 K N -0.183 120.378 120.400 0.267 0.000 2.044 114 K HA -0.080 4.243 4.320 0.004 0.000 0.204 114 K C 1.921 178.534 176.600 0.021 0.000 1.049 114 K CA 1.212 57.589 56.287 0.150 0.000 0.945 114 K CB -0.464 32.133 32.500 0.163 0.000 0.724 114 K HN 0.250 nan 8.250 nan 0.000 0.440 115 L N 1.857 123.092 121.223 0.021 0.000 1.990 115 L HA -0.185 4.157 4.340 0.004 0.000 0.213 115 L C 1.952 178.828 176.870 0.010 0.000 1.072 115 L CA 1.669 56.519 54.840 0.017 0.000 0.755 115 L CB -0.416 41.654 42.059 0.018 0.000 0.889 115 L HN 0.144 nan 8.230 nan 0.000 0.432 116 L N -0.649 120.568 121.223 -0.010 0.000 2.275 116 L HA -0.178 4.164 4.340 0.004 0.000 0.215 116 L C 2.334 179.178 176.870 -0.043 0.000 1.119 116 L CA 0.998 55.832 54.840 -0.009 0.000 0.790 116 L CB -0.502 41.551 42.059 -0.010 0.000 0.919 116 L HN 0.272 nan 8.230 nan 0.000 0.443 117 K N -0.418 119.918 120.400 -0.105 0.000 2.442 117 K HA -0.079 4.244 4.320 0.004 0.000 0.198 117 K C 1.109 177.687 176.600 -0.037 0.000 1.042 117 K CA 1.528 57.741 56.287 -0.123 0.000 0.958 117 K CB 0.066 32.454 32.500 -0.187 0.000 0.766 117 K HN 0.193 nan 8.250 nan 0.000 0.474 118 T N -1.277 113.273 114.554 -0.006 0.000 3.602 118 T HA 0.110 4.462 4.350 0.004 0.000 0.287 118 T C -0.571 174.154 174.700 0.042 0.000 0.967 118 T CA -0.506 61.604 62.100 0.018 0.000 1.111 118 T CB 0.093 68.972 68.868 0.018 0.000 1.156 118 T HN -0.051 nan 8.240 nan 0.000 0.470 119 Q N 1.930 121.756 119.800 0.044 0.000 2.417 119 Q HA 0.273 4.615 4.340 0.004 0.000 0.241 119 Q C -0.578 175.483 176.000 0.103 0.000 1.008 119 Q CA 0.353 56.194 55.803 0.062 0.000 0.901 119 Q CB 0.357 29.119 28.738 0.040 0.000 1.259 119 Q HN 0.523 nan 8.270 nan 0.000 0.489 120 H N 0.885 119.969 119.070 0.024 0.000 2.632 120 H HA 0.344 4.902 4.556 0.004 0.000 0.258 120 H C -0.637 174.719 175.328 0.047 0.000 1.278 120 H CA -0.368 55.703 56.048 0.038 0.000 1.352 120 H CB -0.538 29.246 29.762 0.035 0.000 1.418 120 H HN 0.454 nan 8.280 nan 0.000 0.513 121 L N 3.160 124.237 121.223 -0.244 0.000 2.653 121 L HA -0.061 4.281 4.340 0.004 0.000 0.288 121 L C 1.055 177.766 176.870 -0.266 0.000 1.243 121 L CA 0.384 55.117 54.840 -0.178 0.000 0.906 121 L CB 0.068 42.099 42.059 -0.047 0.000 1.154 121 L HN 0.698 nan 8.230 nan 0.000 0.498 122 S N 2.136 117.854 115.700 0.029 0.000 2.596 122 S HA 0.057 4.530 4.470 0.004 0.000 0.260 122 S C 0.956 175.562 174.600 0.010 0.000 1.336 122 S CA -0.133 58.112 58.200 0.075 0.000 0.993 122 S CB 0.636 63.967 63.200 0.218 0.000 0.923 122 S HN 0.668 nan 8.310 nan 0.000 0.567 123 N N 1.022 119.741 118.700 0.031 0.000 2.289 123 N HA -0.036 4.706 4.740 0.004 0.000 0.184 123 N C 0.840 176.388 175.510 0.063 0.000 1.016 123 N CA 1.798 54.881 53.050 0.056 0.000 0.872 123 N CB -0.290 38.241 38.487 0.075 0.000 0.973 123 N HN 0.714 nan 8.380 nan 0.000 0.433 124 D N -1.064 119.324 120.400 -0.021 0.000 2.201 124 D HA -0.004 4.638 4.640 0.004 0.000 0.209 124 D C 1.607 177.829 176.300 -0.130 0.000 0.961 124 D CA 0.660 54.620 54.000 -0.066 0.000 0.861 124 D CB -0.085 40.623 40.800 -0.154 0.000 0.997 124 D HN 0.280 nan 8.370 nan 0.000 0.486 125 H N 0.672 119.655 119.070 -0.145 0.000 2.319 125 H HA -0.109 4.449 4.556 0.004 0.000 0.297 125 H C 2.318 177.385 175.328 -0.435 0.000 1.097 125 H CA 0.932 56.747 56.048 -0.388 0.000 1.285 125 H CB -0.393 29.127 29.762 -0.403 0.000 1.368 125 H HN 0.202 nan 8.280 nan 0.000 0.495 126 I N -0.068 120.466 120.570 -0.059 0.000 2.118 126 I HA -0.364 3.809 4.170 0.004 0.000 0.241 126 I C 3.083 179.230 176.117 0.050 0.000 1.070 126 I CA 1.294 62.617 61.300 0.037 0.000 1.327 126 I CB -0.360 37.688 38.000 0.080 0.000 1.034 126 I HN 0.319 nan 8.210 nan 0.000 0.405 127 C N 0.205 119.531 119.300 0.044 0.000 2.413 127 C HA -0.283 4.180 4.460 0.004 0.000 0.277 127 C C 2.897 177.835 174.990 -0.086 0.000 1.228 127 C CA 1.150 60.126 59.018 -0.070 0.000 1.731 127 C CB -1.074 26.592 27.740 -0.122 0.000 2.042 127 C HN 0.575 nan 8.230 nan 0.000 0.468 128 Y N 0.580 120.713 120.300 -0.279 0.000 2.165 128 Y HA -0.095 4.457 4.550 0.004 0.000 0.286 128 Y C 2.028 177.835 175.900 -0.155 0.000 1.155 128 Y CA 1.893 59.681 58.100 -0.519 0.000 1.164 128 Y CB -0.796 37.354 38.460 -0.516 0.000 0.978 128 Y HN 0.358 nan 8.280 nan 0.000 0.513 129 F N -0.645 119.186 119.950 -0.199 0.000 2.075 129 F HA -0.195 4.334 4.527 0.004 0.000 0.297 129 F C 2.332 177.992 175.800 -0.233 0.000 1.113 129 F CA 1.225 59.089 58.000 -0.227 0.000 1.218 129 F CB -1.599 37.351 39.000 -0.083 0.000 0.984 129 F HN 0.139 nan 8.300 nan 0.000 0.472 130 L N -0.735 120.528 121.223 0.067 0.000 2.189 130 L HA -0.264 4.078 4.340 0.004 0.000 0.214 130 L C 2.250 179.087 176.870 -0.054 0.000 1.097 130 L CA 1.632 56.470 54.840 -0.003 0.000 0.764 130 L CB -1.093 40.988 42.059 0.037 0.000 0.900 130 L HN 0.228 nan 8.230 nan 0.000 0.436 131 Y N 0.142 120.310 120.300 -0.221 0.000 2.109 131 Y HA -0.249 4.304 4.550 0.004 0.000 0.285 131 Y C 2.536 178.311 175.900 -0.209 0.000 1.131 131 Y CA 2.107 60.083 58.100 -0.207 0.000 1.121 131 Y CB -0.532 37.733 38.460 -0.325 0.000 0.987 131 Y HN 0.343 nan 8.280 nan 0.000 0.495 132 Q N 0.231 119.780 119.800 -0.419 0.000 2.096 132 Q HA -0.245 4.098 4.340 0.004 0.000 0.208 132 Q C 2.347 178.160 176.000 -0.312 0.000 0.993 132 Q CA 2.461 58.022 55.803 -0.403 0.000 0.862 132 Q CB -0.479 28.057 28.738 -0.338 0.000 0.915 132 Q HN 0.576 nan 8.270 nan 0.000 0.416 133 I N 0.809 121.232 120.570 -0.244 0.000 2.052 133 I HA -0.350 3.823 4.170 0.004 0.000 0.235 133 I C 2.440 178.413 176.117 -0.240 0.000 1.046 133 I CA 1.415 62.585 61.300 -0.218 0.000 1.308 133 I CB -0.563 37.329 38.000 -0.180 0.000 1.031 133 I HN 0.188 nan 8.210 nan 0.000 0.395 134 L N 0.108 121.194 121.223 -0.228 0.000 2.081 134 L HA -0.250 4.093 4.340 0.004 0.000 0.212 134 L C 2.806 179.523 176.870 -0.255 0.000 1.080 134 L CA 1.368 56.082 54.840 -0.210 0.000 0.754 134 L CB -0.613 41.365 42.059 -0.136 0.000 0.893 134 L HN 0.228 nan 8.230 nan 0.000 0.433 135 R N -0.056 120.219 120.500 -0.374 0.000 2.096 135 R HA -0.150 4.192 4.340 0.004 0.000 0.235 135 R C 2.239 178.379 176.300 -0.267 0.000 1.127 135 R CA 1.466 57.366 56.100 -0.334 0.000 0.968 135 R CB -0.416 29.588 30.300 -0.493 0.000 0.861 135 R HN 0.456 nan 8.270 nan 0.000 0.440 136 G N 0.599 109.212 108.800 -0.312 0.000 2.403 136 G HA2 -0.215 3.747 3.960 0.004 0.000 0.216 136 G HA3 -0.215 3.747 3.960 0.004 0.000 0.216 136 G C 1.263 175.956 174.900 -0.345 0.000 1.154 136 G CA 0.137 44.922 45.100 -0.526 0.000 0.784 136 G HN 0.251 nan 8.290 nan 0.000 0.538 137 L N 0.779 121.838 121.223 -0.273 0.000 2.083 137 L HA 0.114 4.456 4.340 0.004 0.000 0.209 137 L C 1.878 178.570 176.870 -0.298 0.000 1.083 137 L CA 1.348 55.997 54.840 -0.318 0.000 0.752 137 L CB -0.198 41.648 42.059 -0.356 0.000 0.899 137 L HN 0.176 nan 8.230 nan 0.000 0.433 138 K N -1.329 118.960 120.400 -0.185 0.000 2.737 138 K HA -0.038 4.285 4.320 0.004 0.000 0.251 138 K C -0.189 176.415 176.600 0.006 0.000 1.280 138 K CA 0.230 56.479 56.287 -0.063 0.000 1.219 138 K CB -0.213 32.274 32.500 -0.022 0.000 1.587 138 K HN 0.455 nan 8.250 nan 0.000 0.279 139 Y N 1.160 121.368 120.300 -0.154 0.000 3.014 139 Y HA -0.032 4.520 4.550 0.004 0.000 0.219 139 Y C 0.997 176.844 175.900 -0.089 0.000 1.019 139 Y CA 0.158 58.159 58.100 -0.165 0.000 1.520 139 Y CB -0.175 38.076 38.460 -0.348 0.000 1.377 139 Y HN 0.136 nan 8.280 nan 0.000 0.425 140 I N -0.232 120.476 120.570 0.230 0.000 2.530 140 I HA -0.212 3.960 4.170 0.004 0.000 0.257 140 I C 1.696 177.945 176.117 0.220 0.000 1.179 140 I CA 2.240 63.779 61.300 0.397 0.000 1.440 140 I CB -0.656 37.635 38.000 0.486 0.000 1.087 140 I HN 0.430 nan 8.210 nan 0.000 0.440 141 H N 1.423 120.480 119.070 -0.022 0.000 2.370 141 H HA -0.037 4.521 4.556 0.004 0.000 0.304 141 H C 2.726 177.985 175.328 -0.114 0.000 1.055 141 H CA 1.074 57.094 56.048 -0.046 0.000 1.373 141 H CB 0.248 30.002 29.762 -0.015 0.000 1.423 141 H HN 0.479 nan 8.280 nan 0.000 0.533 142 S N 1.205 116.886 115.700 -0.032 0.000 2.402 142 S HA -0.188 4.284 4.470 0.004 0.000 0.233 142 S C 2.218 176.691 174.600 -0.212 0.000 1.030 142 S CA 0.918 59.044 58.200 -0.122 0.000 1.003 142 S CB -0.371 62.725 63.200 -0.174 0.000 0.813 142 S HN 0.428 nan 8.310 nan 0.000 0.477 143 A N 1.531 124.141 122.820 -0.350 0.000 2.209 143 A HA 0.155 4.478 4.320 0.004 0.000 0.212 143 A C 1.136 178.588 177.584 -0.219 0.000 1.158 143 A CA 0.778 52.580 52.037 -0.392 0.000 0.742 143 A CB -1.003 17.626 19.000 -0.617 0.000 0.790 143 A HN 0.664 nan 8.150 nan 0.000 0.472 144 N N -2.021 116.606 118.700 -0.122 0.000 2.754 144 N HA -0.142 4.601 4.740 0.004 0.000 0.248 144 N C -0.954 174.503 175.510 -0.089 0.000 1.093 144 N CA 0.932 53.928 53.050 -0.090 0.000 0.699 144 N CB -1.624 36.823 38.487 -0.066 0.000 1.016 144 N HN 0.192 nan 8.380 nan 0.000 0.552 145 V N 1.144 121.036 119.914 -0.036 0.000 2.540 145 V HA 0.531 4.653 4.120 0.004 0.000 0.302 145 V C -0.005 176.166 176.094 0.128 0.000 1.035 145 V CA -0.877 61.419 62.300 -0.007 0.000 0.873 145 V CB 1.706 33.488 31.823 -0.068 0.000 0.992 145 V HN 0.112 nan 8.190 nan 0.000 0.428 146 L N 4.332 125.608 121.223 0.088 0.000 2.292 146 L HA 0.411 4.754 4.340 0.004 0.000 0.284 146 L C 1.393 178.322 176.870 0.098 0.000 1.065 146 L CA 0.223 55.138 54.840 0.126 0.000 0.806 146 L CB 0.658 42.756 42.059 0.066 0.000 1.175 146 L HN 0.689 nan 8.230 nan 0.000 0.431 147 H N 4.322 123.382 119.070 -0.015 0.000 2.363 147 H HA -0.022 4.537 4.556 0.004 0.000 0.301 147 H C 0.645 175.871 175.328 -0.171 0.000 1.074 147 H CA 1.458 57.385 56.048 -0.201 0.000 1.354 147 H CB 0.583 30.155 29.762 -0.317 0.000 1.397 147 H HN 0.592 nan 8.280 nan 0.000 0.516 148 R N -0.751 119.775 120.500 0.043 0.000 4.002 148 R HA -0.198 4.144 4.340 0.004 0.000 0.443 148 R C -0.161 176.141 176.300 0.003 0.000 0.770 148 R CA 1.567 57.653 56.100 -0.023 0.000 1.648 148 R CB -1.679 28.552 30.300 -0.115 0.000 2.287 148 R HN 0.360 nan 8.270 nan 0.000 0.454 149 D N 0.541 120.990 120.400 0.081 0.000 2.945 149 D HA 0.253 4.896 4.640 0.004 0.000 0.366 149 D C -0.726 175.665 176.300 0.151 0.000 1.352 149 D CA -0.370 53.672 54.000 0.070 0.000 0.810 149 D CB 0.204 40.953 40.800 -0.084 0.000 1.170 149 D HN -0.097 nan 8.370 nan 0.000 0.461 150 L N 1.827 123.083 121.223 0.054 0.000 2.461 150 L HA 0.372 4.714 4.340 0.004 0.000 0.272 150 L C 0.558 177.296 176.870 -0.220 0.000 1.197 150 L CA 0.618 55.324 54.840 -0.223 0.000 0.836 150 L CB 0.310 42.220 42.059 -0.247 0.000 1.105 150 L HN 0.286 nan 8.230 nan 0.000 0.477 151 K N 1.293 121.496 120.400 -0.328 0.000 2.870 151 K HA 0.265 4.587 4.320 0.004 0.000 0.290 151 K C -2.886 173.485 176.600 -0.382 0.000 1.070 151 K CA -1.244 54.711 56.287 -0.553 0.000 0.843 151 K CB 0.204 32.422 32.500 -0.469 0.000 1.475 151 K HN 0.044 nan 8.250 nan 0.000 0.359 152 P HA -0.250 nan 4.420 nan 0.000 0.214 152 P C 1.088 178.332 177.300 -0.093 0.000 1.169 152 P CA 2.383 65.397 63.100 -0.143 0.000 0.908 152 P CB -0.005 31.703 31.700 0.014 0.000 0.791 153 S N -0.522 115.135 115.700 -0.072 0.000 2.400 153 S HA -0.251 4.221 4.470 0.004 0.000 0.234 153 S C 1.371 175.908 174.600 -0.104 0.000 1.049 153 S CA 1.819 59.953 58.200 -0.110 0.000 1.039 153 S CB -1.649 61.433 63.200 -0.198 0.000 0.856 153 S HN 0.389 nan 8.310 nan 0.000 0.465 154 N N 0.815 119.444 118.700 -0.118 0.000 2.362 154 N HA 0.235 4.978 4.740 0.004 0.000 0.204 154 N C -0.816 174.621 175.510 -0.121 0.000 1.166 154 N CA 0.000 52.995 53.050 -0.091 0.000 0.831 154 N CB -0.001 38.448 38.487 -0.064 0.000 1.008 154 N HN 0.325 nan 8.380 nan 0.000 0.472 155 L N 1.951 123.092 121.223 -0.137 0.000 2.356 155 L HA 0.337 4.679 4.340 0.004 0.000 0.264 155 L C -0.775 176.004 176.870 -0.152 0.000 1.029 155 L CA -0.754 53.986 54.840 -0.166 0.000 0.897 155 L CB 0.797 42.728 42.059 -0.213 0.000 1.256 155 L HN -0.014 nan 8.230 nan 0.000 0.444 156 L N 3.646 124.802 121.223 -0.112 0.000 2.417 156 L HA 0.430 4.773 4.340 0.004 0.000 0.268 156 L C -0.027 176.773 176.870 -0.117 0.000 1.158 156 L CA 0.417 55.203 54.840 -0.090 0.000 0.819 156 L CB 1.001 43.032 42.059 -0.046 0.000 1.112 156 L HN 0.361 nan 8.230 nan 0.000 0.458 157 L N 2.558 123.726 121.223 -0.093 0.000 2.434 157 L HA 0.556 4.899 4.340 0.004 0.000 0.260 157 L C -0.689 176.171 176.870 -0.015 0.000 0.983 157 L CA -0.838 53.955 54.840 -0.079 0.000 0.820 157 L CB 2.243 44.220 42.059 -0.137 0.000 1.361 157 L HN 0.769 nan 8.230 nan 0.000 0.410 158 N N -1.819 116.894 118.700 0.022 0.000 3.038 158 N HA 0.381 5.123 4.740 0.004 0.000 0.307 158 N C 0.579 176.123 175.510 0.057 0.000 1.441 158 N CA -0.067 53.003 53.050 0.034 0.000 0.772 158 N CB 0.350 38.856 38.487 0.032 0.000 1.651 158 N HN 0.646 nan 8.380 nan 0.000 0.593 159 T N -1.790 112.794 114.554 0.049 0.000 2.397 159 T HA -0.336 4.017 4.350 0.004 0.000 0.236 159 T C 1.373 176.115 174.700 0.071 0.000 1.393 159 T CA 3.071 65.203 62.100 0.053 0.000 1.148 159 T CB -2.150 66.744 68.868 0.042 0.000 0.853 159 T HN 0.868 nan 8.240 nan 0.000 0.419 160 T N -0.998 113.600 114.554 0.073 0.000 3.829 160 T HA 0.295 4.647 4.350 0.004 0.000 0.251 160 T C 1.047 175.829 174.700 0.138 0.000 1.030 160 T CA 0.201 62.352 62.100 0.086 0.000 0.954 160 T CB -2.164 66.745 68.868 0.068 0.000 1.120 160 T HN 0.800 nan 8.240 nan 0.000 0.633 161 C N 1.158 120.563 119.300 0.174 0.000 4.331 161 C HA -0.145 4.317 4.460 0.004 0.000 0.293 161 C C 0.511 175.706 174.990 0.342 0.000 1.436 161 C CA 0.031 59.230 59.018 0.302 0.000 1.993 161 C CB -2.548 25.399 27.740 0.346 0.000 1.266 161 C HN 0.697 nan 8.230 nan 0.000 0.795 162 D N -0.146 120.374 120.400 0.200 0.000 2.341 162 D HA 0.490 5.133 4.640 0.004 0.000 0.245 162 D C 0.036 176.373 176.300 0.061 0.000 1.106 162 D CA 0.266 54.352 54.000 0.144 0.000 0.905 162 D CB 1.069 41.921 40.800 0.088 0.000 1.202 162 D HN 0.522 nan 8.370 nan 0.000 0.426 163 L N 1.616 122.840 121.223 0.002 0.000 2.362 163 L HA 0.457 4.800 4.340 0.004 0.000 0.271 163 L C -0.915 175.912 176.870 -0.073 0.000 1.002 163 L CA -0.604 54.178 54.840 -0.097 0.000 0.818 163 L CB 1.379 43.337 42.059 -0.170 0.000 1.298 163 L HN 0.181 nan 8.230 nan 0.000 0.420 164 K N 4.973 125.326 120.400 -0.078 0.000 2.468 164 K HA 0.527 4.850 4.320 0.004 0.000 0.252 164 K C -1.322 175.251 176.600 -0.044 0.000 0.932 164 K CA -0.570 55.697 56.287 -0.034 0.000 0.794 164 K CB 2.595 35.094 32.500 -0.002 0.000 1.241 164 K HN 0.487 nan 8.250 nan 0.000 0.428 165 I N 2.119 122.683 120.570 -0.010 0.000 2.371 165 I HA 0.167 4.340 4.170 0.004 0.000 0.290 165 I C 0.075 176.267 176.117 0.124 0.000 1.028 165 I CA -0.546 60.731 61.300 -0.038 0.000 1.345 165 I CB 0.929 38.860 38.000 -0.115 0.000 1.407 165 I HN 0.542 nan 8.210 nan 0.000 0.501 166 C N 5.980 125.325 119.300 0.074 0.000 2.470 166 C HA 0.463 4.925 4.460 0.004 0.000 0.341 166 C C -0.472 174.611 174.990 0.155 0.000 1.190 166 C CA -0.049 59.059 59.018 0.150 0.000 1.904 166 C CB 0.976 28.751 27.740 0.059 0.000 2.354 166 C HN 0.955 nan 8.230 nan 0.000 0.509 167 D N 1.196 121.701 120.400 0.175 0.000 9.024 167 D HA -0.179 4.463 4.640 0.004 0.000 0.279 167 D C -0.984 175.192 176.300 -0.207 0.000 2.512 167 D CA 0.731 54.758 54.000 0.046 0.000 2.322 167 D CB -0.411 40.368 40.800 -0.036 0.000 0.967 167 D HN 0.614 nan 8.370 nan 0.000 0.684 168 F N 1.323 121.128 119.950 -0.241 0.000 2.815 168 F HA 0.318 4.848 4.527 0.004 0.000 0.335 168 F C 1.837 177.477 175.800 -0.268 0.000 1.179 168 F CA 0.141 57.937 58.000 -0.339 0.000 1.204 168 F CB 0.908 39.758 39.000 -0.249 0.000 1.050 168 F HN 0.388 nan 8.300 nan 0.000 0.510 169 G N 0.000 108.717 108.800 -0.138 0.000 2.443 169 G HA2 -0.132 3.831 3.960 0.004 0.000 0.219 169 G HA3 -0.132 3.831 3.960 0.004 0.000 0.219 169 G C 1.265 176.076 174.900 -0.149 0.000 1.131 169 G CA 0.808 45.821 45.100 -0.145 0.000 0.775 169 G HN 0.258 nan 8.290 nan 0.000 0.547 170 L N 0.715 121.810 121.223 -0.212 0.000 2.667 170 L HA 0.481 4.824 4.340 0.004 0.000 0.232 170 L C 2.469 179.247 176.870 -0.152 0.000 1.138 170 L CA 0.391 55.124 54.840 -0.177 0.000 0.921 170 L CB 0.024 41.960 42.059 -0.205 0.000 1.180 170 L HN 0.182 nan 8.230 nan 0.000 0.487 171 A N 0.710 123.436 122.820 -0.157 0.000 2.481 171 A HA -0.177 4.146 4.320 0.004 0.000 0.204 171 A C 1.035 178.620 177.584 0.001 0.000 1.187 171 A CA 1.356 53.348 52.037 -0.076 0.000 0.928 171 A CB -0.516 18.514 19.000 0.050 0.000 0.788 171 A HN 0.500 nan 8.150 nan 0.000 0.548 172 R N -2.997 117.528 120.500 0.042 0.000 1.234 172 R HA -0.089 4.253 4.340 0.004 0.000 0.419 172 R C -0.574 175.772 176.300 0.076 0.000 1.334 172 R CA 0.199 56.355 56.100 0.094 0.000 1.106 172 R CB -1.667 28.735 30.300 0.169 0.000 3.296 172 R HN 0.767 nan 8.270 nan 0.000 0.499 173 V N 4.700 124.638 119.914 0.039 0.000 3.378 173 V HA -0.080 4.043 4.120 0.004 0.000 0.289 173 V C 2.105 178.230 176.094 0.053 0.000 1.269 173 V CA 1.210 63.517 62.300 0.012 0.000 1.372 173 V CB 0.290 32.122 31.823 0.016 0.000 1.017 173 V HN 0.989 nan 8.190 nan 0.000 0.518 174 A N 2.577 125.406 122.820 0.016 0.000 2.213 174 A HA -0.005 4.317 4.320 0.004 0.000 0.192 174 A C 1.096 178.708 177.584 0.047 0.000 1.296 174 A CA 1.402 53.450 52.037 0.019 0.000 0.703 174 A CB -0.599 18.376 19.000 -0.041 0.000 0.941 174 A HN 1.179 nan 8.150 nan 0.000 0.517 189 A N 2.814 125.587 122.820 -0.079 0.000 2.334 189 A HA 0.590 4.913 4.320 0.004 0.000 0.293 189 A C 0.764 178.304 177.584 -0.073 0.000 0.954 189 A CA 0.744 52.735 52.037 -0.077 0.000 0.533 189 A CB -0.150 18.798 19.000 -0.087 0.000 1.539 189 A HN 1.869 nan 8.150 nan 0.000 0.604 190 T N -0.773 113.748 114.554 -0.055 0.000 1.924 190 T HA -0.322 4.030 4.350 0.004 0.000 0.152 190 T C 1.552 176.211 174.700 -0.068 0.000 1.902 190 T CA 4.194 66.276 62.100 -0.030 0.000 1.015 190 T CB -0.305 68.602 68.868 0.065 0.000 0.843 190 T HN 1.956 nan 8.240 nan 0.000 0.389 191 R N -2.361 118.145 120.500 0.010 0.000 1.213 191 R HA -0.066 4.276 4.340 0.004 0.000 0.058 191 R C 1.376 177.790 176.300 0.190 0.000 0.939 191 R CA 1.373 57.459 56.100 -0.024 0.000 1.982 191 R CB -1.756 28.380 30.300 -0.275 0.000 0.366 191 R HN 0.591 nan 8.270 nan 0.000 0.715 192 W N 0.864 122.212 121.300 0.079 0.000 3.290 192 W HA 0.325 4.987 4.660 0.004 0.000 0.287 192 W C 0.597 176.946 176.519 -0.282 0.000 1.288 192 W CA 0.341 57.596 57.345 -0.150 0.000 1.725 192 W CB -0.265 28.959 29.460 -0.394 0.000 1.103 192 W HN 0.199 nan 8.180 nan 0.000 0.670 193 Y N -0.134 120.392 120.300 0.376 0.000 2.706 193 Y HA 0.357 4.910 4.550 0.004 0.000 0.255 193 Y C 0.452 176.584 175.900 0.387 0.000 1.163 193 Y CA -1.171 57.158 58.100 0.381 0.000 1.174 193 Y CB -0.467 38.134 38.460 0.235 0.000 1.200 193 Y HN -0.349 nan 8.280 nan 0.000 0.544 194 R N 1.320 122.039 120.500 0.366 0.000 2.221 194 R HA 0.629 4.972 4.340 0.004 0.000 0.327 194 R C 0.417 176.640 176.300 -0.128 0.000 1.033 194 R CA -0.488 55.695 56.100 0.138 0.000 0.887 194 R CB 0.930 31.255 30.300 0.040 0.000 1.057 194 R HN 0.271 nan 8.270 nan 0.000 0.455 195 A N 5.389 128.020 122.820 -0.316 0.000 2.586 195 A HA 0.048 4.371 4.320 0.004 0.000 0.231 195 A C -1.418 175.668 177.584 -0.831 0.000 1.055 195 A CA -0.910 50.548 52.037 -0.965 0.000 0.756 195 A CB -0.053 18.653 19.000 -0.490 0.000 0.988 195 A HN 0.572 nan 8.150 nan 0.000 0.509 196 P HA -0.245 nan 4.420 nan 0.000 0.215 196 P C 1.429 178.393 177.300 -0.559 0.000 1.157 196 P CA 1.789 64.379 63.100 -0.850 0.000 0.874 196 P CB 0.024 30.911 31.700 -1.355 0.000 0.790 197 E N 0.036 119.903 120.200 -0.554 0.000 2.204 197 E HA -0.161 4.191 4.350 0.004 0.000 0.194 197 E C 2.102 178.559 176.600 -0.238 0.000 0.989 197 E CA 0.967 57.162 56.400 -0.342 0.000 0.824 197 E CB -1.305 28.212 29.700 -0.305 0.000 0.756 197 E HN 0.247 nan 8.360 nan 0.000 0.477 198 I N 1.179 121.597 120.570 -0.254 0.000 2.068 198 I HA -0.295 3.877 4.170 0.004 0.000 0.238 198 I C 1.574 177.609 176.117 -0.137 0.000 1.046 198 I CA 1.830 63.020 61.300 -0.184 0.000 1.306 198 I CB -0.152 37.743 38.000 -0.175 0.000 1.023 198 I HN 0.187 nan 8.210 nan 0.000 0.399 199 M N 0.036 119.557 119.600 -0.132 0.000 3.561 199 M HA 0.378 4.860 4.480 0.004 0.000 0.230 199 M C -0.132 176.119 176.300 -0.082 0.000 1.387 199 M CA 0.532 55.797 55.300 -0.060 0.000 1.570 199 M CB 1.084 33.682 32.600 -0.003 0.000 1.057 199 M HN 0.262 nan 8.290 nan 0.000 0.607 200 L N -0.748 120.416 121.223 -0.097 0.000 1.330 200 L HA 0.348 4.690 4.340 0.004 0.000 0.038 200 L C -0.673 176.146 176.870 -0.084 0.000 1.656 200 L CA 0.594 55.377 54.840 -0.096 0.000 1.034 200 L CB -0.289 41.692 42.059 -0.129 0.000 1.964 200 L HN 0.463 nan 8.230 nan 0.000 0.408 201 N N 0.342 118.976 118.700 -0.111 0.000 2.386 201 N HA 0.380 5.122 4.740 0.004 0.000 0.291 201 N C -0.537 174.938 175.510 -0.057 0.000 1.309 201 N CA 0.339 53.341 53.050 -0.080 0.000 0.948 201 N CB 0.011 38.432 38.487 -0.109 0.000 1.083 201 N HN 0.357 nan 8.380 nan 0.000 0.527 202 S N 0.652 116.333 115.700 -0.032 0.000 2.642 202 S HA -0.099 4.374 4.470 0.004 0.000 0.308 202 S C 0.303 174.907 174.600 0.006 0.000 1.255 202 S CA 0.153 58.358 58.200 0.008 0.000 1.057 202 S CB -0.267 62.954 63.200 0.034 0.000 0.785 202 S HN 0.510 nan 8.310 nan 0.000 0.500 203 K N 2.866 123.299 120.400 0.055 0.000 3.119 203 K HA 0.002 4.324 4.320 0.004 0.000 0.225 203 K C 1.304 177.864 176.600 -0.067 0.000 0.754 203 K CA 0.366 56.686 56.287 0.055 0.000 1.061 203 K CB -1.668 30.968 32.500 0.227 0.000 0.948 203 K HN 0.791 nan 8.250 nan 0.000 0.306 204 G N 1.839 110.559 108.800 -0.133 0.000 2.793 204 G HA2 -0.419 3.543 3.960 0.004 0.000 0.334 204 G HA3 -0.419 3.543 3.960 0.004 0.000 0.334 204 G C -0.263 174.578 174.900 -0.099 0.000 1.186 204 G CA 0.459 45.432 45.100 -0.212 0.000 0.960 204 G HN 0.689 nan 8.290 nan 0.000 0.562 205 Y N 1.580 121.866 120.300 -0.023 0.000 2.818 205 Y HA 0.160 4.713 4.550 0.004 0.000 0.185 205 Y C 1.075 176.964 175.900 -0.019 0.000 1.595 205 Y CA 2.040 60.129 58.100 -0.018 0.000 1.115 205 Y CB -1.174 37.279 38.460 -0.011 0.000 1.693 205 Y HN 1.530 nan 8.280 nan 0.000 0.308 206 T N 0.955 115.556 114.554 0.077 0.000 3.248 206 T HA 0.132 4.484 4.350 0.004 0.000 0.400 206 T C 0.533 175.224 174.700 -0.016 0.000 1.758 206 T CA -0.806 61.312 62.100 0.030 0.000 1.080 206 T CB 0.515 69.408 68.868 0.042 0.000 1.694 206 T HN 0.287 nan 8.240 nan 0.000 0.483 207 K N 1.718 122.066 120.400 -0.087 0.000 2.152 207 K HA -0.031 4.291 4.320 0.004 0.000 0.206 207 K C 2.210 178.846 176.600 0.059 0.000 1.048 207 K CA 1.700 57.884 56.287 -0.171 0.000 0.933 207 K CB -0.613 31.667 32.500 -0.368 0.000 0.721 207 K HN 0.517 nan 8.250 nan 0.000 0.447 208 S N 1.366 117.105 115.700 0.065 0.000 2.442 208 S HA -0.060 4.412 4.470 0.004 0.000 0.236 208 S C 1.845 176.524 174.600 0.131 0.000 1.007 208 S CA 0.460 58.727 58.200 0.111 0.000 0.965 208 S CB -0.146 63.105 63.200 0.085 0.000 0.773 208 S HN 0.157 nan 8.310 nan 0.000 0.504 209 I N 2.277 122.896 120.570 0.082 0.000 2.208 209 I HA -0.188 3.984 4.170 0.004 0.000 0.245 209 I C 1.853 178.065 176.117 0.158 0.000 1.097 209 I CA 1.555 62.899 61.300 0.073 0.000 1.363 209 I CB -1.074 36.929 38.000 0.004 0.000 1.051 209 I HN 0.245 nan 8.210 nan 0.000 0.413 210 D N 0.407 120.905 120.400 0.165 0.000 2.123 210 D HA -0.110 4.533 4.640 0.004 0.000 0.200 210 D C 2.295 178.673 176.300 0.130 0.000 0.976 210 D CA 0.697 54.784 54.000 0.146 0.000 0.831 210 D CB 0.019 40.912 40.800 0.155 0.000 0.974 210 D HN 0.143 nan 8.370 nan 0.000 0.469 211 I N 0.965 121.630 120.570 0.159 0.000 2.091 211 I HA -0.273 3.899 4.170 0.004 0.000 0.239 211 I C 2.436 178.625 176.117 0.120 0.000 1.061 211 I CA 1.001 62.368 61.300 0.112 0.000 1.317 211 I CB -1.255 36.823 38.000 0.131 0.000 1.031 211 I HN 0.303 nan 8.210 nan 0.000 0.401 212 W N 1.941 123.270 121.300 0.048 0.000 2.305 212 W HA -0.294 4.368 4.660 0.003 0.000 0.308 212 W C 2.603 179.188 176.519 0.110 0.000 1.226 212 W CA 2.284 59.672 57.345 0.072 0.000 1.253 212 W CB -0.409 29.081 29.460 0.049 0.000 1.146 212 W HN 0.148 nan 8.180 nan 0.000 0.507 213 S N 0.553 116.439 115.700 0.310 0.000 2.355 213 S HA -0.175 4.298 4.470 0.004 0.000 0.222 213 S C 1.831 176.494 174.600 0.104 0.000 1.031 213 S CA 1.724 60.086 58.200 0.269 0.000 0.993 213 S CB -0.841 62.487 63.200 0.214 0.000 0.859 213 S HN 0.118 nan 8.310 nan 0.000 0.453 214 V N 1.890 121.810 119.914 0.010 0.000 2.490 214 V HA -0.133 3.990 4.120 0.004 0.000 0.250 214 V C 2.549 178.595 176.094 -0.080 0.000 1.061 214 V CA 1.822 64.088 62.300 -0.057 0.000 1.064 214 V CB -1.513 30.261 31.823 -0.081 0.000 0.670 214 V HN 0.591 nan 8.190 nan 0.000 0.461 215 G N -1.408 107.314 108.800 -0.130 0.000 2.402 215 G HA2 -0.229 3.733 3.960 0.004 0.000 0.216 215 G HA3 -0.229 3.733 3.960 0.004 0.000 0.216 215 G C 1.688 176.450 174.900 -0.229 0.000 1.162 215 G CA 1.129 46.087 45.100 -0.236 0.000 0.777 215 G HN 0.530 nan 8.290 nan 0.000 0.539 216 C N 0.560 119.764 119.300 -0.159 0.000 2.419 216 C HA 0.005 4.467 4.460 0.004 0.000 0.281 216 C C 2.649 177.734 174.990 0.157 0.000 1.336 216 C CA 0.286 59.295 59.018 -0.014 0.000 1.770 216 C CB -0.717 27.131 27.740 0.180 0.000 1.929 216 C HN 0.415 nan 8.230 nan 0.000 0.509 217 I N 0.049 120.715 120.570 0.159 0.000 2.584 217 I HA -0.056 4.117 4.170 0.004 0.000 0.255 217 I C 2.237 178.358 176.117 0.007 0.000 1.145 217 I CA 0.779 62.150 61.300 0.118 0.000 1.462 217 I CB -1.402 36.592 38.000 -0.011 0.000 1.102 217 I HN 0.259 nan 8.210 nan 0.000 0.433 218 L N 0.925 122.104 121.223 -0.074 0.000 1.989 218 L HA -0.243 4.099 4.340 0.004 0.000 0.211 218 L C 2.609 179.343 176.870 -0.226 0.000 1.071 218 L CA 2.029 56.788 54.840 -0.136 0.000 0.749 218 L CB -0.406 41.534 42.059 -0.198 0.000 0.890 218 L HN 0.284 nan 8.230 nan 0.000 0.431 219 A N -0.528 122.104 122.820 -0.314 0.000 1.940 219 A HA -0.307 4.016 4.320 0.004 0.000 0.219 219 A C 2.114 179.574 177.584 -0.207 0.000 1.176 219 A CA 2.020 53.768 52.037 -0.481 0.000 0.631 219 A CB -0.605 18.188 19.000 -0.346 0.000 0.814 219 A HN 0.607 nan 8.150 nan 0.000 0.446 220 E N -0.981 119.190 120.200 -0.049 0.000 2.204 220 E HA -0.084 4.268 4.350 0.004 0.000 0.194 220 E C 1.921 178.540 176.600 0.033 0.000 0.989 220 E CA 0.914 57.341 56.400 0.044 0.000 0.824 220 E CB -0.143 29.635 29.700 0.130 0.000 0.756 220 E HN 0.674 nan 8.360 nan 0.000 0.477 221 M N -0.254 119.344 119.600 -0.003 0.000 2.419 221 M HA -0.034 4.449 4.480 0.004 0.000 0.264 221 M C 1.768 178.058 176.300 -0.016 0.000 1.082 221 M CA 0.676 55.985 55.300 0.015 0.000 1.119 221 M CB 0.251 32.877 32.600 0.044 0.000 1.398 221 M HN 0.179 nan 8.290 nan 0.000 0.453 222 L N -0.910 120.273 121.223 -0.067 0.000 2.162 222 L HA -0.068 4.275 4.340 0.004 0.000 0.205 222 L C 2.336 179.283 176.870 0.128 0.000 1.086 222 L CA 1.170 55.982 54.840 -0.047 0.000 0.778 222 L CB -0.191 41.687 42.059 -0.302 0.000 0.928 222 L HN 0.315 nan 8.230 nan 0.000 0.446 223 S N -2.999 112.801 115.700 0.166 0.000 2.578 223 S HA 0.111 4.584 4.470 0.004 0.000 0.228 223 S C 0.554 175.238 174.600 0.141 0.000 1.022 223 S CA -0.160 58.175 58.200 0.225 0.000 0.967 223 S CB 0.037 63.447 63.200 0.349 0.000 0.914 223 S HN 0.379 nan 8.310 nan 0.000 0.515 224 N N 1.767 120.530 118.700 0.105 0.000 2.740 224 N HA -0.122 4.621 4.740 0.004 0.000 0.248 224 N C -1.065 174.482 175.510 0.063 0.000 1.062 224 N CA 0.749 53.846 53.050 0.078 0.000 0.704 224 N CB -0.635 37.907 38.487 0.091 0.000 0.968 224 N HN 0.348 nan 8.380 nan 0.000 0.547 225 R N -1.030 119.510 120.500 0.068 0.000 2.647 225 R HA 0.265 4.608 4.340 0.004 0.000 0.260 225 R C -2.908 173.398 176.300 0.010 0.000 1.154 225 R CA -1.239 54.882 56.100 0.035 0.000 1.029 225 R CB 1.031 31.339 30.300 0.013 0.000 1.262 225 R HN -0.090 nan 8.270 nan 0.000 0.437 226 P HA 0.034 nan 4.420 nan 0.000 0.263 226 P C 0.873 178.003 177.300 -0.284 0.000 1.195 226 P CA 0.038 63.048 63.100 -0.149 0.000 0.762 226 P CB 0.787 32.323 31.700 -0.273 0.000 0.799 227 I N 2.807 123.200 120.570 -0.294 0.000 2.252 227 I HA -0.160 4.012 4.170 0.004 0.000 0.245 227 I C 0.259 176.016 176.117 -0.601 0.000 1.102 227 I CA 1.376 62.405 61.300 -0.452 0.000 1.385 227 I CB 0.084 37.722 38.000 -0.603 0.000 1.064 227 I HN 0.077 nan 8.210 nan 0.000 0.414 228 F N 2.354 122.196 119.950 -0.180 0.000 2.471 228 F HA 0.389 4.918 4.527 0.003 0.000 0.318 228 F C -1.975 173.440 175.800 -0.642 0.000 1.308 228 F CA -2.813 55.064 58.000 -0.205 0.000 1.162 228 F CB 0.060 39.078 39.000 0.030 0.000 1.383 228 F HN 0.008 nan 8.300 nan 0.000 0.552 229 P HA 0.079 nan 4.420 nan 0.000 0.249 229 P C 0.757 177.342 177.300 -1.192 0.000 1.593 229 P CA 0.164 62.172 63.100 -1.821 0.000 0.896 229 P CB 0.082 30.840 31.700 -1.570 0.000 1.581 230 G N 1.630 109.869 108.800 -0.935 0.000 2.202 230 G HA2 -0.141 3.821 3.960 0.004 0.000 0.251 230 G HA3 -0.141 3.821 3.960 0.004 0.000 0.251 230 G C 1.085 175.922 174.900 -0.104 0.000 1.219 230 G CA -0.076 44.699 45.100 -0.542 0.000 0.943 230 G HN 0.142 nan 8.290 nan 0.000 0.465 231 K N 1.587 121.937 120.400 -0.084 0.000 2.218 231 K HA -0.162 4.161 4.320 0.004 0.000 0.205 231 K C 0.814 177.478 176.600 0.107 0.000 1.046 231 K CA 1.946 58.268 56.287 0.058 0.000 0.933 231 K CB -0.126 32.397 32.500 0.038 0.000 0.728 231 K HN 0.948 nan 8.250 nan 0.000 0.454 232 H N -5.643 113.500 119.070 0.121 0.000 3.068 232 H HA 0.207 4.765 4.556 0.004 0.000 0.342 232 H C 0.323 175.762 175.328 0.185 0.000 1.284 232 H CA -0.739 55.361 56.048 0.088 0.000 1.181 232 H CB -0.075 29.831 29.762 0.240 0.000 1.898 232 H HN -0.147 nan 8.280 nan 0.000 0.540 233 Y N 0.685 121.156 120.300 0.285 0.000 1.891 233 Y HA -0.420 4.133 4.550 0.004 0.000 0.206 233 Y C 2.123 178.151 175.900 0.213 0.000 1.161 233 Y CA 1.856 60.065 58.100 0.181 0.000 0.966 233 Y CB -1.687 36.835 38.460 0.104 0.000 0.784 233 Y HN 0.504 nan 8.280 nan 0.000 0.549 234 L N 0.254 121.822 121.223 0.574 0.000 1.976 234 L HA -0.286 4.057 4.340 0.004 0.000 0.223 234 L C 2.384 179.421 176.870 0.280 0.000 1.081 234 L CA 2.477 57.554 54.840 0.396 0.000 0.784 234 L CB -1.421 40.907 42.059 0.450 0.000 0.896 234 L HN 0.474 nan 8.230 nan 0.000 0.438 235 D N -1.491 118.982 120.400 0.121 0.000 2.203 235 D HA -0.249 4.393 4.640 0.004 0.000 0.199 235 D C 2.108 178.489 176.300 0.134 0.000 0.997 235 D CA 1.313 55.275 54.000 -0.064 0.000 0.863 235 D CB 0.074 40.531 40.800 -0.572 0.000 0.928 235 D HN 0.391 nan 8.370 nan 0.000 0.458 236 Q N -0.406 119.459 119.800 0.108 0.000 1.942 236 Q HA -0.089 4.254 4.340 0.004 0.000 0.203 236 Q C 2.169 178.237 176.000 0.114 0.000 0.987 236 Q CA 1.111 56.976 55.803 0.103 0.000 0.844 236 Q CB -0.813 27.986 28.738 0.101 0.000 0.911 236 Q HN 0.261 nan 8.270 nan 0.000 0.423 237 L N 1.210 122.501 121.223 0.113 0.000 2.089 237 L HA -0.258 4.084 4.340 0.004 0.000 0.213 237 L C 1.836 178.761 176.870 0.091 0.000 1.079 237 L CA 1.859 56.758 54.840 0.098 0.000 0.758 237 L CB -1.145 41.003 42.059 0.149 0.000 0.891 237 L HN 0.366 nan 8.230 nan 0.000 0.433 238 N N -1.299 117.470 118.700 0.114 0.000 2.039 238 N HA -0.201 4.542 4.740 0.004 0.000 0.193 238 N C 1.841 177.382 175.510 0.052 0.000 1.044 238 N CA 1.619 54.704 53.050 0.058 0.000 0.847 238 N CB -0.717 37.794 38.487 0.040 0.000 1.030 238 N HN 0.432 nan 8.380 nan 0.000 0.422 239 H N 1.054 120.141 119.070 0.029 0.000 2.325 239 H HA -0.057 4.501 4.556 0.004 0.000 0.293 239 H C 2.190 177.623 175.328 0.176 0.000 1.106 239 H CA 1.701 57.810 56.048 0.101 0.000 1.247 239 H CB -0.335 29.505 29.762 0.130 0.000 1.359 239 H HN 0.184 nan 8.280 nan 0.000 0.488 240 I N -0.038 120.561 120.570 0.048 0.000 2.076 240 I HA -0.294 3.878 4.170 0.004 0.000 0.237 240 I C 2.095 178.187 176.117 -0.042 0.000 1.059 240 I CA 1.279 62.324 61.300 -0.425 0.000 1.317 240 I CB -0.402 37.289 38.000 -0.515 0.000 1.037 240 I HN 0.216 nan 8.210 nan 0.000 0.398 241 L N 0.651 121.857 121.223 -0.029 0.000 2.197 241 L HA -0.210 4.133 4.340 0.004 0.000 0.215 241 L C 2.636 179.471 176.870 -0.058 0.000 1.095 241 L CA 1.336 56.135 54.840 -0.069 0.000 0.764 241 L CB -1.436 40.569 42.059 -0.090 0.000 0.897 241 L HN 0.414 nan 8.230 nan 0.000 0.436 242 G N 0.656 109.453 108.800 -0.005 0.000 2.505 242 G HA2 -0.282 3.681 3.960 0.004 0.000 0.220 242 G HA3 -0.282 3.681 3.960 0.004 0.000 0.220 242 G C 1.395 176.274 174.900 -0.034 0.000 1.145 242 G CA 1.247 46.332 45.100 -0.024 0.000 0.761 242 G HN 0.310 nan 8.290 nan 0.000 0.571 243 I N -0.181 120.418 120.570 0.049 0.000 3.039 243 I HA 0.215 4.387 4.170 0.004 0.000 0.270 243 I C 2.269 178.307 176.117 -0.131 0.000 1.150 243 I CA 0.290 61.541 61.300 -0.081 0.000 1.448 243 I CB -0.069 37.879 38.000 -0.088 0.000 1.197 243 I HN 0.034 nan 8.210 nan 0.000 0.450 244 L N 0.524 121.748 121.223 0.001 0.000 2.554 244 L HA 0.284 4.626 4.340 0.004 0.000 0.226 244 L C 0.973 177.781 176.870 -0.102 0.000 1.137 244 L CA 0.168 55.006 54.840 -0.003 0.000 0.863 244 L CB -1.304 40.844 42.059 0.148 0.000 0.985 244 L HN 0.395 nan 8.230 nan 0.000 0.451 245 G N 0.277 108.986 108.800 -0.151 0.000 2.967 245 G HA2 -0.256 3.707 3.960 0.004 0.000 0.684 245 G HA3 -0.256 3.707 3.960 0.004 0.000 0.684 245 G C 0.055 174.781 174.900 -0.291 0.000 1.596 245 G CA -0.291 44.665 45.100 -0.240 0.000 1.102 245 G HN 0.195 nan 8.290 nan 0.000 0.596 246 S N 2.938 118.408 115.700 -0.385 0.000 3.332 246 S HA 0.118 4.590 4.470 0.004 0.000 0.398 246 S C -0.605 173.830 174.600 -0.274 0.000 1.174 246 S CA 0.629 58.638 58.200 -0.318 0.000 0.953 246 S CB 0.127 63.151 63.200 -0.293 0.000 0.664 246 S HN 0.836 nan 8.310 nan 0.000 0.491 247 P HA 0.098 nan 4.420 nan 0.000 0.270 247 P C -0.215 176.991 177.300 -0.157 0.000 1.223 247 P CA -0.498 62.361 63.100 -0.402 0.000 0.785 247 P CB 0.369 31.709 31.700 -0.600 0.000 0.923 248 S N 0.063 115.712 115.700 -0.085 0.000 2.580 248 S HA 0.142 4.615 4.470 0.004 0.000 0.274 248 S C 0.316 174.923 174.600 0.012 0.000 1.329 248 S CA -0.517 57.676 58.200 -0.010 0.000 1.036 248 S CB 0.959 64.174 63.200 0.024 0.000 0.919 248 S HN 0.658 nan 8.310 nan 0.000 0.515 249 Q N 0.478 120.290 119.800 0.021 0.000 2.366 249 Q HA 0.258 4.600 4.340 0.004 0.000 0.356 249 Q C -0.227 175.790 176.000 0.028 0.000 0.866 249 Q CA -0.251 55.568 55.803 0.027 0.000 1.109 249 Q CB 0.241 28.992 28.738 0.021 0.000 1.361 249 Q HN 0.905 nan 8.270 nan 0.000 0.404 250 E N -0.193 120.027 120.200 0.034 0.000 3.018 250 E HA 0.117 4.469 4.350 0.004 0.000 0.293 250 E C -0.698 175.926 176.600 0.039 0.000 0.886 250 E CA -0.227 56.192 56.400 0.033 0.000 1.132 250 E CB 0.403 30.123 29.700 0.034 0.000 2.610 250 E HN 0.184 nan 8.360 nan 0.000 0.572 251 D N 1.629 122.056 120.400 0.046 0.000 2.639 251 D HA 0.212 4.854 4.640 0.004 0.000 0.233 251 D C -0.362 175.977 176.300 0.066 0.000 1.161 251 D CA 0.036 54.066 54.000 0.051 0.000 1.003 251 D CB 0.150 40.980 40.800 0.049 0.000 1.034 251 D HN 0.055 nan 8.370 nan 0.000 0.514 252 L N 0.640 121.902 121.223 0.066 0.000 2.598 252 L HA 0.477 4.819 4.340 0.004 0.000 0.202 252 L C 0.416 177.344 176.870 0.097 0.000 1.190 252 L CA -0.749 54.141 54.840 0.083 0.000 0.869 252 L CB 0.248 42.351 42.059 0.073 0.000 1.529 252 L HN 0.181 nan 8.230 nan 0.000 0.520 253 N N -1.466 117.305 118.700 0.120 0.000 6.677 253 N HA 0.036 4.778 4.740 0.004 0.000 0.116 253 N C -0.962 174.675 175.510 0.211 0.000 0.991 253 N CA -0.213 52.925 53.050 0.148 0.000 1.164 253 N CB -0.023 38.556 38.487 0.154 0.000 1.410 253 N HN 0.697 nan 8.380 nan 0.000 1.237 254 C N 2.934 122.327 119.300 0.155 0.000 4.545 254 C HA -0.149 4.313 4.460 0.004 0.000 0.300 254 C C 1.050 176.070 174.990 0.050 0.000 1.337 254 C CA 1.223 60.322 59.018 0.136 0.000 2.032 254 C CB -2.825 25.099 27.740 0.308 0.000 1.236 254 C HN 0.758 nan 8.230 nan 0.000 0.774 255 I N -5.341 115.267 120.570 0.064 0.000 4.724 255 I HA 0.229 4.401 4.170 0.004 0.000 0.398 255 I C 1.231 177.400 176.117 0.088 0.000 1.074 255 I CA 0.166 61.509 61.300 0.072 0.000 1.395 255 I CB -0.950 37.117 38.000 0.113 0.000 2.372 255 I HN 0.181 nan 8.210 nan 0.000 0.746 256 I N 2.167 122.781 120.570 0.072 0.000 2.139 256 I HA -0.190 3.982 4.170 0.004 0.000 0.211 256 I C 0.504 176.656 176.117 0.059 0.000 1.000 256 I CA 1.647 62.984 61.300 0.062 0.000 1.327 256 I CB -0.627 37.404 38.000 0.052 0.000 1.052 256 I HN 0.478 nan 8.210 nan 0.000 0.385 257 N N -1.666 117.062 118.700 0.047 0.000 5.732 257 N HA -0.086 4.657 4.740 0.004 0.000 0.394 257 N C -0.382 175.152 175.510 0.040 0.000 1.513 257 N CA 0.461 53.536 53.050 0.041 0.000 2.314 257 N CB -0.054 38.463 38.487 0.051 0.000 0.618 257 N HN 0.387 nan 8.380 nan 0.000 0.575 258 L N 0.844 122.087 121.223 0.034 0.000 3.087 258 L HA 0.311 4.653 4.340 0.004 0.000 0.169 258 L C 1.687 178.583 176.870 0.042 0.000 1.276 258 L CA -0.178 54.681 54.840 0.033 0.000 0.865 258 L CB -0.255 41.817 42.059 0.022 0.000 1.368 258 L HN 0.404 nan 8.230 nan 0.000 0.548 259 K N 0.914 121.334 120.400 0.033 0.000 2.209 259 K HA -0.057 4.265 4.320 0.004 0.000 0.204 259 K C 1.790 178.442 176.600 0.086 0.000 1.048 259 K CA 1.225 57.538 56.287 0.043 0.000 0.940 259 K CB -0.329 32.179 32.500 0.013 0.000 0.729 259 K HN 0.506 nan 8.250 nan 0.000 0.451 260 A N 1.887 124.750 122.820 0.073 0.000 1.832 260 A HA -0.176 4.146 4.320 0.004 0.000 0.214 260 A C 2.306 180.027 177.584 0.228 0.000 1.200 260 A CA 1.489 53.607 52.037 0.135 0.000 0.610 260 A CB -0.589 18.451 19.000 0.067 0.000 0.842 260 A HN 0.287 nan 8.150 nan 0.000 0.444 261 R N 0.116 120.693 120.500 0.128 0.000 2.136 261 R HA -0.277 4.066 4.340 0.004 0.000 0.242 261 R C 1.772 178.120 176.300 0.080 0.000 1.131 261 R CA 2.526 58.681 56.100 0.092 0.000 0.937 261 R CB -0.589 29.746 30.300 0.058 0.000 0.863 261 R HN 0.592 nan 8.270 nan 0.000 0.435 262 N N -0.548 118.199 118.700 0.079 0.000 2.289 262 N HA -0.192 4.550 4.740 0.004 0.000 0.184 262 N C 1.361 176.913 175.510 0.070 0.000 1.016 262 N CA 1.287 54.370 53.050 0.056 0.000 0.872 262 N CB -0.436 38.081 38.487 0.051 0.000 0.973 262 N HN 0.411 nan 8.380 nan 0.000 0.433 263 Y N 1.417 121.719 120.300 0.002 0.000 2.315 263 Y HA -0.084 4.469 4.550 0.004 0.000 0.288 263 Y C 1.338 177.240 175.900 0.002 0.000 1.154 263 Y CA 1.212 59.313 58.100 0.002 0.000 1.229 263 Y CB -0.284 38.178 38.460 0.003 0.000 0.980 263 Y HN 0.042 nan 8.280 nan 0.000 0.540 264 L N -0.334 120.793 121.223 -0.160 0.000 2.395 264 L HA -0.088 4.254 4.340 0.004 0.000 0.218 264 L C 2.188 178.963 176.870 -0.159 0.000 1.130 264 L CA 0.356 55.053 54.840 -0.239 0.000 0.826 264 L CB -0.538 41.475 42.059 -0.075 0.000 0.941 264 L HN 0.244 nan 8.230 nan 0.000 0.451 265 L N 0.195 121.365 121.223 -0.090 0.000 2.353 265 L HA -0.157 4.185 4.340 0.004 0.000 0.220 265 L C 2.548 179.370 176.870 -0.080 0.000 1.133 265 L CA 1.375 56.181 54.840 -0.057 0.000 0.798 265 L CB -0.361 41.684 42.059 -0.023 0.000 0.922 265 L HN 0.448 nan 8.230 nan 0.000 0.445 266 S N -1.905 113.713 115.700 -0.137 0.000 2.497 266 S HA 0.106 4.578 4.470 0.004 0.000 0.218 266 S C 0.815 175.309 174.600 -0.177 0.000 1.023 266 S CA -0.339 57.782 58.200 -0.132 0.000 0.913 266 S CB 0.183 63.306 63.200 -0.127 0.000 0.800 266 S HN 0.068 nan 8.310 nan 0.000 0.505 267 L N 4.662 125.728 121.223 -0.262 0.000 2.295 267 L HA 0.451 4.793 4.340 0.004 0.000 0.288 267 L C -2.019 174.770 176.870 -0.134 0.000 1.079 267 L CA -1.694 52.999 54.840 -0.246 0.000 0.830 267 L CB 0.528 42.364 42.059 -0.371 0.000 1.200 267 L HN 0.205 nan 8.230 nan 0.000 0.438 268 P HA -0.048 nan 4.420 nan 0.000 0.273 268 P C -0.434 176.860 177.300 -0.011 0.000 1.258 268 P CA -0.085 62.993 63.100 -0.036 0.000 0.802 268 P CB 0.609 32.291 31.700 -0.031 0.000 1.040 269 H N 0.574 119.599 119.070 -0.074 0.000 2.473 269 H HA 0.416 4.975 4.556 0.004 0.000 0.327 269 H C -0.798 174.487 175.328 -0.071 0.000 1.105 269 H CA -0.467 55.538 56.048 -0.073 0.000 1.280 269 H CB 1.058 30.783 29.762 -0.062 0.000 1.450 269 H HN 0.135 nan 8.280 nan 0.000 0.492 270 K N 3.244 123.275 120.400 -0.615 0.000 2.259 270 K HA 0.265 4.587 4.320 0.004 0.000 0.252 270 K C -1.048 175.237 176.600 -0.526 0.000 0.936 270 K CA -0.744 55.309 56.287 -0.390 0.000 0.810 270 K CB 0.899 33.251 32.500 -0.246 0.000 1.143 270 K HN 0.712 nan 8.250 nan 0.000 0.427 271 N N 1.891 120.472 118.700 -0.198 0.000 2.530 271 N HA 0.109 4.851 4.740 0.004 0.000 0.273 271 N C -0.951 174.479 175.510 -0.133 0.000 1.173 271 N CA -0.511 52.483 53.050 -0.093 0.000 0.967 271 N CB 0.758 39.245 38.487 -0.001 0.000 1.109 271 N HN 0.421 nan 8.380 nan 0.000 0.453 272 K N 1.445 121.777 120.400 -0.113 0.000 2.401 272 K HA 0.085 4.408 4.320 0.004 0.000 0.278 272 K C -0.940 175.564 176.600 -0.161 0.000 1.018 272 K CA -0.251 55.954 56.287 -0.137 0.000 0.981 272 K CB 0.417 32.859 32.500 -0.096 0.000 0.933 272 K HN 0.245 nan 8.250 nan 0.000 0.477 273 V N 8.347 128.119 119.914 -0.236 0.000 2.353 273 V HA 0.179 4.301 4.120 0.004 0.000 0.264 273 V C -1.692 174.180 176.094 -0.370 0.000 1.049 273 V CA -1.716 60.427 62.300 -0.261 0.000 0.896 273 V CB 0.601 32.259 31.823 -0.276 0.000 1.025 273 V HN 0.924 nan 8.190 nan 0.000 0.475 274 P HA -0.070 nan 4.420 nan 0.000 0.269 274 P C 0.128 177.280 177.300 -0.247 0.000 1.205 274 P CA 0.233 63.215 63.100 -0.196 0.000 0.780 274 P CB 0.768 32.435 31.700 -0.055 0.000 0.858 275 W N 0.027 121.353 121.300 0.042 0.000 2.678 275 W HA -0.010 4.651 4.660 0.002 0.000 0.256 275 W C 2.167 178.722 176.519 0.059 0.000 1.280 275 W CA 0.125 57.520 57.345 0.083 0.000 1.345 275 W CB -0.799 28.742 29.460 0.135 0.000 1.118 275 W HN 0.320 nan 8.180 nan 0.000 0.629 276 N N 0.913 119.729 118.700 0.193 0.000 2.120 276 N HA -0.127 4.616 4.740 0.004 0.000 0.188 276 N C 1.367 176.896 175.510 0.032 0.000 1.024 276 N CA 1.195 54.313 53.050 0.114 0.000 0.852 276 N CB -0.581 37.948 38.487 0.069 0.000 1.003 276 N HN 0.307 nan 8.380 nan 0.000 0.424 277 R N 0.506 120.987 120.500 -0.031 0.000 2.339 277 R HA 0.132 4.474 4.340 0.004 0.000 0.199 277 R C 1.395 177.587 176.300 -0.180 0.000 1.018 277 R CA 0.336 56.381 56.100 -0.093 0.000 1.036 277 R CB 0.102 30.341 30.300 -0.102 0.000 0.899 277 R HN 0.277 nan 8.270 nan 0.000 0.473 278 L N -1.809 119.251 121.223 -0.272 0.000 2.638 278 L HA 0.233 4.576 4.340 0.004 0.000 0.195 278 L C -0.035 176.441 176.870 -0.658 0.000 1.065 278 L CA 0.127 54.607 54.840 -0.601 0.000 0.859 278 L CB 0.313 41.764 42.059 -1.013 0.000 1.269 278 L HN -0.012 nan 8.230 nan 0.000 0.484 279 F N 0.631 120.624 119.950 0.072 0.000 2.366 279 F HA 0.363 4.892 4.527 0.003 0.000 0.328 279 F C -1.902 173.926 175.800 0.047 0.000 1.180 279 F CA -2.321 55.713 58.000 0.056 0.000 1.232 279 F CB -0.143 38.894 39.000 0.062 0.000 1.513 279 F HN -0.179 nan 8.300 nan 0.000 0.540 280 P HA -0.103 nan 4.420 nan 0.000 0.214 280 P C 0.729 178.077 177.300 0.080 0.000 1.162 280 P CA 1.429 64.571 63.100 0.070 0.000 0.879 280 P CB 0.250 31.965 31.700 0.024 0.000 0.786 281 N N -0.894 117.857 118.700 0.086 0.000 2.362 281 N HA 0.208 4.950 4.740 0.004 0.000 0.211 281 N C -0.087 175.474 175.510 0.085 0.000 1.170 281 N CA -0.102 52.995 53.050 0.077 0.000 0.828 281 N CB -0.339 38.192 38.487 0.072 0.000 1.034 281 N HN 0.099 nan 8.380 nan 0.000 0.475 282 A N 0.027 122.906 122.820 0.097 0.000 2.327 282 A HA 0.184 4.506 4.320 0.004 0.000 0.283 282 A C 0.066 177.649 177.584 -0.002 0.000 1.127 282 A CA -0.651 51.417 52.037 0.053 0.000 0.810 282 A CB 0.380 19.421 19.000 0.068 0.000 1.066 282 A HN 0.190 nan 8.150 nan 0.000 0.492 283 D N 1.769 122.137 120.400 -0.053 0.000 2.583 283 D HA -0.088 4.555 4.640 0.004 0.000 0.232 283 D C 1.565 177.798 176.300 -0.112 0.000 1.128 283 D CA 1.120 55.074 54.000 -0.076 0.000 0.859 283 D CB 0.898 41.630 40.800 -0.113 0.000 1.169 283 D HN 0.560 nan 8.370 nan 0.000 0.481 284 S N 3.772 119.444 115.700 -0.046 0.000 2.392 284 S HA -0.248 4.224 4.470 0.004 0.000 0.232 284 S C 1.560 176.125 174.600 -0.058 0.000 1.041 284 S CA 1.677 59.859 58.200 -0.029 0.000 1.026 284 S CB 0.083 63.285 63.200 0.004 0.000 0.845 284 S HN 0.556 nan 8.310 nan 0.000 0.465 285 K N 0.601 120.955 120.400 -0.077 0.000 2.137 285 K HA 0.300 4.622 4.320 0.004 0.000 0.202 285 K C 2.506 178.923 176.600 -0.304 0.000 1.052 285 K CA 0.795 57.068 56.287 -0.024 0.000 0.961 285 K CB -0.387 32.205 32.500 0.154 0.000 0.741 285 K HN 0.386 nan 8.250 nan 0.000 0.452 286 A N 1.576 123.910 122.820 -0.811 0.000 1.940 286 A HA -0.151 4.172 4.320 0.004 0.000 0.219 286 A C 2.059 179.267 177.584 -0.627 0.000 1.176 286 A CA 1.319 52.570 52.037 -1.310 0.000 0.631 286 A CB -0.629 17.634 19.000 -1.229 0.000 0.814 286 A HN 0.146 nan 8.150 nan 0.000 0.446 287 L N -0.714 120.270 121.223 -0.399 0.000 2.072 287 L HA -0.139 4.203 4.340 0.004 0.000 0.205 287 L C 2.509 179.176 176.870 -0.339 0.000 1.079 287 L CA 1.654 56.296 54.840 -0.330 0.000 0.752 287 L CB -0.752 41.240 42.059 -0.112 0.000 0.906 287 L HN 0.546 nan 8.230 nan 0.000 0.436 288 D N 0.844 121.133 120.400 -0.184 0.000 2.116 288 D HA -0.246 4.396 4.640 0.004 0.000 0.193 288 D C 2.231 178.417 176.300 -0.190 0.000 0.998 288 D CA 1.444 55.395 54.000 -0.082 0.000 0.836 288 D CB 0.202 41.067 40.800 0.109 0.000 0.951 288 D HN 0.183 nan 8.370 nan 0.000 0.449 289 L N 0.840 121.835 121.223 -0.379 0.000 2.056 289 L HA -0.101 4.241 4.340 0.004 0.000 0.207 289 L C 2.425 179.046 176.870 -0.415 0.000 1.078 289 L CA 1.195 55.698 54.840 -0.562 0.000 0.749 289 L CB -0.928 40.693 42.059 -0.730 0.000 0.901 289 L HN 0.127 nan 8.230 nan 0.000 0.433 290 L N -0.539 120.387 121.223 -0.495 0.000 2.261 290 L HA -0.207 4.136 4.340 0.004 0.000 0.216 290 L C 1.868 178.304 176.870 -0.723 0.000 1.114 290 L CA 2.068 56.538 54.840 -0.617 0.000 0.777 290 L CB -0.747 40.832 42.059 -0.800 0.000 0.910 290 L HN 0.481 nan 8.230 nan 0.000 0.440 291 D N -1.040 118.982 120.400 -0.631 0.000 2.137 291 D HA -0.142 4.501 4.640 0.004 0.000 0.202 291 D C 2.045 178.271 176.300 -0.123 0.000 0.970 291 D CA 0.949 54.694 54.000 -0.425 0.000 0.837 291 D CB 0.104 40.765 40.800 -0.233 0.000 0.981 291 D HN 0.275 nan 8.370 nan 0.000 0.475 292 K N -0.387 119.946 120.400 -0.111 0.000 2.211 292 K HA -0.065 4.258 4.320 0.004 0.000 0.203 292 K C 2.021 178.616 176.600 -0.009 0.000 1.050 292 K CA 0.797 57.075 56.287 -0.016 0.000 0.945 292 K CB -0.009 32.488 32.500 -0.004 0.000 0.732 292 K HN 0.326 nan 8.250 nan 0.000 0.451 293 M N 0.350 119.892 119.600 -0.098 0.000 2.248 293 M HA -0.030 4.453 4.480 0.004 0.000 0.265 293 M C 1.154 177.398 176.300 -0.093 0.000 1.079 293 M CA 1.047 56.294 55.300 -0.089 0.000 1.150 293 M CB 0.085 32.579 32.600 -0.176 0.000 1.366 293 M HN 0.005 nan 8.290 nan 0.000 0.433 294 L N 1.197 122.309 121.223 -0.184 0.000 2.919 294 L HA 0.104 4.446 4.340 0.004 0.000 0.242 294 L C -0.225 176.827 176.870 0.302 0.000 1.366 294 L CA -0.223 54.491 54.840 -0.211 0.000 1.212 294 L CB -1.081 40.895 42.059 -0.139 0.000 1.604 294 L HN 0.079 nan 8.230 nan 0.000 0.433 295 T N -0.755 114.030 114.554 0.384 0.000 2.799 295 T HA 0.114 4.467 4.350 0.004 0.000 0.286 295 T C 0.758 175.792 174.700 0.556 0.000 0.973 295 T CA -0.358 61.998 62.100 0.426 0.000 1.035 295 T CB 1.519 70.552 68.868 0.274 0.000 0.932 295 T HN 0.128 nan 8.240 nan 0.000 0.469 296 F N 2.994 123.128 119.950 0.307 0.000 2.075 296 F HA -0.018 4.512 4.527 0.004 0.000 0.297 296 F C 1.437 177.255 175.800 0.029 0.000 1.113 296 F CA 1.034 59.112 58.000 0.131 0.000 1.218 296 F CB 0.014 39.055 39.000 0.068 0.000 0.984 296 F HN 0.449 nan 8.300 nan 0.000 0.472 297 N N 0.851 119.702 118.700 0.252 0.000 2.416 297 N HA 0.088 4.830 4.740 0.004 0.000 0.265 297 N C -2.086 173.428 175.510 0.006 0.000 1.195 297 N CA -1.562 51.534 53.050 0.076 0.000 0.943 297 N CB 1.096 39.659 38.487 0.127 0.000 1.115 297 N HN -0.096 nan 8.380 nan 0.000 0.481 298 P HA -0.121 nan 4.420 nan 0.000 0.219 298 P C 0.076 177.383 177.300 0.011 0.000 1.146 298 P CA 1.395 64.434 63.100 -0.102 0.000 0.808 298 P CB 0.047 31.610 31.700 -0.228 0.000 0.779 299 H N -1.917 117.189 119.070 0.061 0.000 2.555 299 H HA 0.075 4.633 4.556 0.004 0.000 0.269 299 H C 1.121 176.492 175.328 0.071 0.000 0.988 299 H CA 0.336 56.419 56.048 0.059 0.000 1.178 299 H CB 0.218 30.010 29.762 0.051 0.000 1.373 299 H HN -0.096 nan 8.280 nan 0.000 0.588 300 K N 0.778 121.286 120.400 0.180 0.000 2.972 300 K HA 0.185 4.508 4.320 0.004 0.000 0.209 300 K C -0.922 175.763 176.600 0.142 0.000 1.128 300 K CA -0.304 56.072 56.287 0.149 0.000 1.024 300 K CB 0.237 32.824 32.500 0.145 0.000 0.754 300 K HN 0.004 nan 8.250 nan 0.000 0.454 301 R N 1.234 121.817 120.500 0.138 0.000 2.310 301 R HA 0.396 4.738 4.340 0.004 0.000 0.324 301 R C -0.409 175.959 176.300 0.114 0.000 0.955 301 R CA -0.659 55.524 56.100 0.137 0.000 0.830 301 R CB 0.683 31.076 30.300 0.155 0.000 1.154 301 R HN 0.412 nan 8.270 nan 0.000 0.458 302 I N 3.409 124.036 120.570 0.095 0.000 2.996 302 I HA -0.155 4.018 4.170 0.004 0.000 0.311 302 I C 0.036 176.204 176.117 0.085 0.000 1.219 302 I CA 0.974 62.322 61.300 0.080 0.000 1.452 302 I CB 0.459 38.493 38.000 0.057 0.000 1.319 302 I HN 0.704 nan 8.210 nan 0.000 0.564 303 E N 4.900 125.152 120.200 0.086 0.000 2.342 303 E HA 0.093 4.445 4.350 0.004 0.000 0.257 303 E C 1.036 177.693 176.600 0.095 0.000 1.150 303 E CA -0.640 55.819 56.400 0.097 0.000 0.926 303 E CB 1.358 31.113 29.700 0.092 0.000 1.074 303 E HN 0.564 nan 8.360 nan 0.000 0.449 304 V N 1.131 121.115 119.914 0.118 0.000 2.255 304 V HA -0.269 3.853 4.120 0.004 0.000 0.247 304 V C 2.180 178.332 176.094 0.096 0.000 1.051 304 V CA 2.254 64.608 62.300 0.090 0.000 1.018 304 V CB -0.551 31.331 31.823 0.099 0.000 0.641 304 V HN 0.682 nan 8.190 nan 0.000 0.445 305 E N 0.532 120.802 120.200 0.116 0.000 2.072 305 E HA -0.227 4.125 4.350 0.004 0.000 0.191 305 E C 2.201 178.884 176.600 0.138 0.000 0.985 305 E CA 1.444 57.936 56.400 0.153 0.000 0.801 305 E CB -0.331 29.454 29.700 0.143 0.000 0.750 305 E HN 0.694 nan 8.360 nan 0.000 0.452 306 Q N -0.491 119.365 119.800 0.093 0.000 2.364 306 Q HA -0.020 4.323 4.340 0.004 0.000 0.207 306 Q C 1.943 177.976 176.000 0.055 0.000 0.970 306 Q CA 1.181 57.019 55.803 0.058 0.000 0.888 306 Q CB -0.049 28.726 28.738 0.061 0.000 0.951 306 Q HN 0.362 nan 8.270 nan 0.000 0.469 307 A N 0.501 123.365 122.820 0.073 0.000 1.930 307 A HA -0.048 4.274 4.320 0.004 0.000 0.215 307 A C 1.968 179.611 177.584 0.098 0.000 1.176 307 A CA 0.661 52.741 52.037 0.072 0.000 0.632 307 A CB -0.341 18.682 19.000 0.038 0.000 0.819 307 A HN 0.270 nan 8.150 nan 0.000 0.445 308 L N -0.562 120.743 121.223 0.136 0.000 2.056 308 L HA -0.152 4.190 4.340 0.004 0.000 0.207 308 L C 3.099 179.923 176.870 -0.077 0.000 1.078 308 L CA 0.948 55.954 54.840 0.276 0.000 0.749 308 L CB -0.715 41.702 42.059 0.595 0.000 0.901 308 L HN 0.411 nan 8.230 nan 0.000 0.433 309 A N -0.784 121.731 122.820 -0.508 0.000 1.859 309 A HA -0.281 4.041 4.320 0.004 0.000 0.218 309 A C 1.185 178.543 177.584 -0.377 0.000 1.209 309 A CA 1.115 52.584 52.037 -0.947 0.000 0.639 309 A CB -1.188 17.538 19.000 -0.457 0.000 0.835 309 A HN 0.519 nan 8.150 nan 0.000 0.450 310 H N 1.041 119.992 119.070 -0.198 0.000 3.163 310 H HA -0.091 4.467 4.556 0.004 0.000 0.288 310 H C -1.532 173.770 175.328 -0.042 0.000 0.910 310 H CA 0.326 56.329 56.048 -0.076 0.000 1.364 310 H CB 0.280 30.040 29.762 -0.005 0.000 1.222 310 H HN 0.064 nan 8.280 nan 0.000 0.570 311 P HA -0.270 nan 4.420 nan 0.000 0.217 311 P C 1.337 178.705 177.300 0.114 0.000 1.158 311 P CA 1.977 64.965 63.100 -0.186 0.000 0.887 311 P CB -0.282 31.235 31.700 -0.306 0.000 0.792 312 Y N 0.161 120.626 120.300 0.276 0.000 2.114 312 Y HA -0.147 4.405 4.550 0.004 0.000 0.282 312 Y C 1.266 177.270 175.900 0.174 0.000 1.165 312 Y CA 1.214 59.457 58.100 0.238 0.000 1.148 312 Y CB -1.147 37.446 38.460 0.221 0.000 0.972 312 Y HN -0.167 nan 8.280 nan 0.000 0.504 313 L N 1.601 122.879 121.223 0.091 0.000 2.583 313 L HA 0.093 4.436 4.340 0.004 0.000 0.239 313 L C 1.363 178.274 176.870 0.069 0.000 1.347 313 L CA 0.176 55.032 54.840 0.028 0.000 1.246 313 L CB -0.208 41.963 42.059 0.185 0.000 1.496 313 L HN 0.311 nan 8.230 nan 0.000 0.413 314 E N 0.743 120.925 120.200 -0.029 0.000 2.033 314 E HA -0.170 4.183 4.350 0.004 0.000 0.194 314 E C 1.632 178.146 176.600 -0.143 0.000 0.960 314 E CA 0.509 56.879 56.400 -0.049 0.000 0.842 314 E CB 0.089 29.750 29.700 -0.064 0.000 0.816 314 E HN 0.670 nan 8.360 nan 0.000 0.468 315 Q N -0.840 118.768 119.800 -0.320 0.000 2.592 315 Q HA -0.204 4.138 4.340 0.004 0.000 0.219 315 Q C 0.685 176.286 176.000 -0.666 0.000 0.984 315 Q CA 1.376 56.884 55.803 -0.492 0.000 0.911 315 Q CB -0.193 28.166 28.738 -0.632 0.000 0.962 315 Q HN 0.391 nan 8.270 nan 0.000 0.532 316 Y N -1.802 118.328 120.300 -0.284 0.000 2.589 316 Y HA 0.145 4.697 4.550 0.004 0.000 0.271 316 Y C 0.169 175.678 175.900 -0.652 0.000 1.107 316 Y CA -1.355 56.340 58.100 -0.674 0.000 1.273 316 Y CB -0.101 37.661 38.460 -1.162 0.000 1.266 316 Y HN 0.129 nan 8.280 nan 0.000 0.504 317 Y N 3.362 123.559 120.300 -0.172 0.000 2.834 317 Y HA 0.069 4.622 4.550 0.005 0.000 0.355 317 Y C -0.166 175.791 175.900 0.095 0.000 1.287 317 Y CA 0.077 58.255 58.100 0.128 0.000 1.647 317 Y CB -0.119 38.410 38.460 0.114 0.000 1.221 317 Y HN 0.053 nan 8.280 nan 0.000 0.519 318 D N 9.489 129.791 120.400 -0.163 0.000 2.468 318 D HA 0.193 4.835 4.640 0.004 0.000 0.272 318 D C -1.896 174.274 176.300 -0.217 0.000 1.221 318 D CA -1.891 52.015 54.000 -0.156 0.000 0.860 318 D CB 1.175 41.971 40.800 -0.005 0.000 1.190 318 D HN 0.298 nan 8.370 nan 0.000 0.509 319 P HA -0.200 nan 4.420 nan 0.000 0.218 319 P C 0.870 178.113 177.300 -0.096 0.000 1.154 319 P CA 1.081 64.024 63.100 -0.262 0.000 0.872 319 P CB 0.019 31.587 31.700 -0.219 0.000 0.790 320 S N -1.710 113.950 115.700 -0.066 0.000 2.768 320 S HA 0.144 4.616 4.470 0.004 0.000 0.246 320 S C 0.541 175.131 174.600 -0.015 0.000 1.006 320 S CA 0.192 58.377 58.200 -0.026 0.000 1.075 320 S CB -0.828 62.362 63.200 -0.016 0.000 0.786 320 S HN 0.125 nan 8.310 nan 0.000 0.468 321 D N 0.336 120.728 120.400 -0.014 0.000 2.557 321 D HA 0.028 4.671 4.640 0.004 0.000 0.317 321 D C -0.586 175.727 176.300 0.022 0.000 1.403 321 D CA -0.146 53.858 54.000 0.007 0.000 0.886 321 D CB 0.281 41.096 40.800 0.024 0.000 1.363 321 D HN 0.452 nan 8.370 nan 0.000 0.458 322 E N 2.602 122.815 120.200 0.020 0.000 2.916 322 E HA 0.251 4.604 4.350 0.004 0.000 0.217 322 E C -2.395 174.264 176.600 0.098 0.000 1.100 322 E CA -1.766 54.669 56.400 0.059 0.000 0.891 322 E CB 1.187 30.902 29.700 0.025 0.000 1.311 322 E HN 0.284 nan 8.360 nan 0.000 0.421 323 P HA -0.047 nan 4.420 nan 0.000 0.266 323 P C -0.182 177.298 177.300 0.300 0.000 1.186 323 P CA 0.502 63.697 63.100 0.158 0.000 0.767 323 P CB 0.744 32.503 31.700 0.097 0.000 0.820 324 I N -1.365 119.330 120.570 0.207 0.000 2.569 324 I HA 0.624 4.797 4.170 0.004 0.000 0.296 324 I C 0.277 176.335 176.117 -0.100 0.000 1.028 324 I CA -1.760 59.595 61.300 0.092 0.000 1.082 324 I CB 1.859 39.857 38.000 -0.003 0.000 1.264 324 I HN 0.315 nan 8.210 nan 0.000 0.429 325 A N 4.110 126.512 122.820 -0.698 0.000 2.630 325 A HA -0.108 4.214 4.320 0.004 0.000 0.231 325 A C 1.412 178.820 177.584 -0.294 0.000 1.023 325 A CA 1.009 52.525 52.037 -0.868 0.000 0.773 325 A CB -0.090 18.350 19.000 -0.934 0.000 0.923 325 A HN 1.028 nan 8.150 nan 0.000 0.497 326 E N 1.739 121.831 120.200 -0.181 0.000 2.017 326 E HA 0.186 4.538 4.350 0.004 0.000 0.193 326 E C 0.699 177.273 176.600 -0.044 0.000 0.997 326 E CA 1.131 57.501 56.400 -0.051 0.000 0.804 326 E CB -0.104 29.598 29.700 0.003 0.000 0.757 326 E HN 1.347 nan 8.360 nan 0.000 0.448 327 A N 1.101 123.905 122.820 -0.026 0.000 2.566 327 A HA 0.510 4.833 4.320 0.004 0.000 0.297 327 A C -2.780 174.858 177.584 0.091 0.000 1.059 327 A CA -1.536 50.511 52.037 0.016 0.000 0.691 327 A CB 1.199 20.219 19.000 0.034 0.000 1.282 327 A HN -0.038 nan 8.150 nan 0.000 0.401 328 P HA 0.318 nan 4.420 nan 0.000 0.272 328 P C -0.254 177.280 177.300 0.389 0.000 1.243 328 P CA 0.206 63.390 63.100 0.140 0.000 0.803 328 P CB 0.256 31.992 31.700 0.060 0.000 0.974 329 F N -0.193 119.731 119.950 -0.044 0.000 2.511 329 F HA 0.448 4.978 4.527 0.004 0.000 0.340 329 F C 0.798 176.553 175.800 -0.074 0.000 1.094 329 F CA -0.888 57.062 58.000 -0.084 0.000 1.119 329 F CB 0.686 39.586 39.000 -0.166 0.000 1.775 329 F HN 0.115 nan 8.300 nan 0.000 0.536 330 K N 0.780 121.220 120.400 0.066 0.000 2.427 330 K HA -0.074 4.248 4.320 0.004 0.000 0.166 330 K C -0.180 176.549 176.600 0.216 0.000 1.238 330 K CA -0.139 56.209 56.287 0.103 0.000 0.516 330 K CB -1.523 31.035 32.500 0.097 0.000 2.580 330 K HN 0.568 nan 8.250 nan 0.000 0.594 331 F N 0.709 120.666 119.950 0.011 0.000 2.034 331 F HA 0.001 4.531 4.527 0.004 0.000 0.240 331 F C 1.496 177.293 175.800 -0.006 0.000 1.152 331 F CA 0.835 58.820 58.000 -0.024 0.000 1.123 331 F CB -0.025 38.947 39.000 -0.047 0.000 1.768 331 F HN 0.095 nan 8.300 nan 0.000 0.615 332 D N -1.575 118.777 120.400 -0.080 0.000 2.449 332 D HA 0.022 4.664 4.640 0.004 0.000 0.255 332 D C 1.726 177.790 176.300 -0.393 0.000 1.121 332 D CA 0.172 54.057 54.000 -0.193 0.000 0.830 332 D CB -0.074 40.676 40.800 -0.082 0.000 1.280 332 D HN 0.561 nan 8.370 nan 0.000 0.522 333 M N 0.827 119.914 119.600 -0.854 0.000 2.419 333 M HA -0.086 4.396 4.480 0.004 0.000 0.264 333 M C 0.489 176.571 176.300 -0.364 0.000 1.082 333 M CA 1.033 55.955 55.300 -0.629 0.000 1.119 333 M CB -0.001 32.118 32.600 -0.803 0.000 1.398 333 M HN -0.177 nan 8.290 nan 0.000 0.453 334 E N 1.332 121.361 120.200 -0.285 0.000 3.668 334 E HA -0.268 4.085 4.350 0.004 0.000 0.448 334 E C 0.427 177.056 176.600 0.049 0.000 1.659 334 E CA 2.092 58.534 56.400 0.069 0.000 1.600 334 E CB -1.461 28.289 29.700 0.084 0.000 1.422 334 E HN 0.674 nan 8.360 nan 0.000 0.389 335 L N -0.171 121.065 121.223 0.021 0.000 2.334 335 L HA 0.575 4.917 4.340 0.004 0.000 0.272 335 L C 0.238 177.102 176.870 -0.009 0.000 1.020 335 L CA -1.228 53.621 54.840 0.015 0.000 0.812 335 L CB 1.189 43.252 42.059 0.006 0.000 1.264 335 L HN 0.386 nan 8.230 nan 0.000 0.439 336 D N 0.525 120.921 120.400 -0.007 0.000 4.413 336 D HA -0.239 4.403 4.640 0.004 0.000 0.301 336 D C 0.057 176.343 176.300 -0.024 0.000 2.385 336 D CA 1.904 55.896 54.000 -0.012 0.000 1.073 336 D CB -0.356 40.437 40.800 -0.011 0.000 1.107 336 D HN 1.115 nan 8.370 nan 0.000 1.283 337 D N -3.201 117.187 120.400 -0.021 0.000 4.935 337 D HA -0.168 4.474 4.640 0.004 0.000 0.137 337 D C -0.367 175.918 176.300 -0.026 0.000 0.643 337 D CA 0.976 54.959 54.000 -0.028 0.000 1.173 337 D CB -0.852 39.923 40.800 -0.042 0.000 0.754 337 D HN 0.384 nan 8.370 nan 0.000 0.574 338 L N 2.457 123.657 121.223 -0.038 0.000 2.737 338 L HA 0.142 4.484 4.340 0.004 0.000 0.279 338 L C -1.839 175.024 176.870 -0.012 0.000 1.200 338 L CA 0.330 55.151 54.840 -0.032 0.000 0.952 338 L CB -1.369 40.660 42.059 -0.050 0.000 1.240 338 L HN 0.202 nan 8.230 nan 0.000 0.486 339 P HA 0.185 nan 4.420 nan 0.000 0.281 339 P C 0.563 177.876 177.300 0.022 0.000 1.249 339 P CA -0.796 62.309 63.100 0.008 0.000 0.810 339 P CB 0.758 32.459 31.700 0.001 0.000 1.008 340 K N 1.746 122.171 120.400 0.041 0.000 2.005 340 K HA -0.346 3.976 4.320 0.004 0.000 0.229 340 K C 1.525 178.153 176.600 0.048 0.000 1.050 340 K CA 1.507 57.837 56.287 0.072 0.000 0.994 340 K CB -1.285 31.268 32.500 0.088 0.000 0.736 340 K HN 0.280 nan 8.250 nan 0.000 0.448 341 E N 1.199 121.406 120.200 0.011 0.000 2.181 341 E HA -0.277 4.075 4.350 0.004 0.000 0.225 341 E C 1.954 178.547 176.600 -0.011 0.000 1.073 341 E CA 2.317 58.704 56.400 -0.022 0.000 0.916 341 E CB -0.151 29.529 29.700 -0.034 0.000 0.793 341 E HN 0.295 nan 8.360 nan 0.000 0.472 342 K N 0.186 120.584 120.400 -0.003 0.000 2.097 342 K HA -0.039 4.283 4.320 0.004 0.000 0.206 342 K C 2.207 178.818 176.600 0.019 0.000 1.049 342 K CA 0.698 56.985 56.287 -0.001 0.000 0.933 342 K CB -0.412 32.082 32.500 -0.009 0.000 0.717 342 K HN 0.209 nan 8.250 nan 0.000 0.442 343 L N 0.241 121.487 121.223 0.038 0.000 2.072 343 L HA -0.117 4.225 4.340 0.004 0.000 0.205 343 L C 2.412 179.352 176.870 0.117 0.000 1.079 343 L CA 1.160 56.039 54.840 0.065 0.000 0.752 343 L CB -0.429 41.676 42.059 0.077 0.000 0.906 343 L HN 0.180 nan 8.230 nan 0.000 0.436 344 K N 0.738 121.216 120.400 0.131 0.000 2.044 344 K HA -0.240 4.082 4.320 0.004 0.000 0.210 344 K C 1.920 178.594 176.600 0.123 0.000 1.049 344 K CA 1.873 58.251 56.287 0.153 0.000 0.927 344 K CB 0.014 32.495 32.500 -0.032 0.000 0.713 344 K HN 0.329 nan 8.250 nan 0.000 0.443 345 E N 0.585 120.820 120.200 0.057 0.000 2.038 345 E HA -0.228 4.124 4.350 0.004 0.000 0.195 345 E C 2.170 178.877 176.600 0.180 0.000 1.000 345 E CA 1.651 58.102 56.400 0.086 0.000 0.803 345 E CB -0.219 29.498 29.700 0.028 0.000 0.750 345 E HN 0.265 nan 8.360 nan 0.000 0.448 346 L N 0.870 122.165 121.223 0.119 0.000 1.971 346 L HA -0.252 4.090 4.340 0.004 0.000 0.215 346 L C 2.608 179.559 176.870 0.134 0.000 1.072 346 L CA 1.216 56.119 54.840 0.105 0.000 0.758 346 L CB -0.559 41.537 42.059 0.060 0.000 0.889 346 L HN 0.187 nan 8.230 nan 0.000 0.433 347 I N -0.963 119.700 120.570 0.155 0.000 2.145 347 I HA -0.389 3.783 4.170 0.004 0.000 0.244 347 I C 2.539 178.763 176.117 0.179 0.000 1.075 347 I CA 1.756 63.153 61.300 0.161 0.000 1.332 347 I CB -0.374 37.760 38.000 0.224 0.000 1.033 347 I HN 0.167 nan 8.210 nan 0.000 0.410 348 F N 2.053 122.050 119.950 0.077 0.000 2.046 348 F HA -0.275 4.255 4.527 0.004 0.000 0.297 348 F C 2.682 178.515 175.800 0.055 0.000 1.123 348 F CA 2.202 60.237 58.000 0.058 0.000 1.199 348 F CB -0.358 38.657 39.000 0.024 0.000 0.972 348 F HN 0.168 nan 8.300 nan 0.000 0.474 349 E N -0.545 119.756 120.200 0.169 0.000 2.150 349 E HA -0.257 4.096 4.350 0.004 0.000 0.193 349 E C 1.932 178.536 176.600 0.007 0.000 0.985 349 E CA 1.349 57.781 56.400 0.053 0.000 0.814 349 E CB -0.664 29.106 29.700 0.117 0.000 0.752 349 E HN 0.451 nan 8.360 nan 0.000 0.466 350 E N 1.404 121.631 120.200 0.046 0.000 2.077 350 E HA -0.133 4.220 4.350 0.004 0.000 0.193 350 E C 1.725 178.365 176.600 0.068 0.000 0.989 350 E CA 1.660 58.095 56.400 0.059 0.000 0.800 350 E CB -0.391 29.351 29.700 0.069 0.000 0.746 350 E HN 0.207 nan 8.360 nan 0.000 0.452 351 T N -0.955 113.612 114.554 0.021 0.000 3.434 351 T HA 0.349 4.702 4.350 0.004 0.000 0.249 351 T C 0.969 175.655 174.700 -0.024 0.000 1.050 351 T CA 0.595 62.713 62.100 0.030 0.000 0.952 351 T CB -0.399 68.455 68.868 -0.023 0.000 1.046 351 T HN 0.267 nan 8.240 nan 0.000 0.590 352 A N 2.003 124.787 122.820 -0.061 0.000 1.911 352 A HA 0.108 4.430 4.320 0.004 0.000 0.212 352 A C 2.290 179.853 177.584 -0.035 0.000 1.189 352 A CA 0.751 52.713 52.037 -0.125 0.000 0.639 352 A CB -0.322 18.589 19.000 -0.149 0.000 0.839 352 A HN 0.707 nan 8.150 nan 0.000 0.449 353 R N -1.589 118.907 120.500 -0.007 0.000 2.200 353 R HA -0.083 4.259 4.340 0.004 0.000 0.234 353 R C 1.222 177.408 176.300 -0.190 0.000 1.127 353 R CA 1.853 57.891 56.100 -0.103 0.000 0.989 353 R CB -0.651 29.558 30.300 -0.151 0.000 0.869 353 R HN 0.405 nan 8.270 nan 0.000 0.459 354 F N 0.620 120.549 119.950 -0.036 0.000 2.664 354 F HA 0.140 4.669 4.527 0.004 0.000 0.296 354 F C 0.985 176.773 175.800 -0.021 0.000 1.125 354 F CA -0.141 57.850 58.000 -0.015 0.000 1.444 354 F CB 0.110 39.110 39.000 0.001 0.000 1.114 354 F HN 0.032 nan 8.300 nan 0.000 0.576 355 Q N 3.218 123.072 119.800 0.091 0.000 2.293 355 Q HA 0.172 4.514 4.340 0.004 0.000 0.263 355 Q C -2.204 173.799 176.000 0.004 0.000 1.002 355 Q CA -2.529 53.293 55.803 0.032 0.000 0.910 355 Q CB 0.279 28.993 28.738 -0.041 0.000 1.185 355 Q HN -0.026 nan 8.270 nan 0.000 0.401 356 P HA 0.230 nan 4.420 nan 0.000 0.267 356 P C 0.080 177.374 177.300 -0.010 0.000 1.201 356 P CA 0.669 63.765 63.100 -0.007 0.000 0.775 356 P CB 0.505 32.202 31.700 -0.006 0.000 0.854 357 G N 0.000 108.790 108.800 -0.016 0.000 5.446 357 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 357 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 357 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 357 G HN 0.000 nan 8.290 nan 0.000 0.925