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 3cqo_1_B DATA FIRST_RESID 1 DATA SEQUENCE YNYKNVALRG KATQSARYLH THGAAYNAID GNRNSDFEAG ScTHTVEQTN DATA SEQUENCE PWWRVDLLEP YIVTSITITN RGDCCPERLN GVEIHIGNSL QENGVANPRV DATA SEQUENCE GVISHIPAGI SHTISFTERV EGRYVTVLLP GTNKVLTLcE VEVHGYRAPT DATA SEQUENCE GENLALKGKA TQSSLFESGI AYNAIDGNQA NNWEMAScTH TKNTMDPWWR DATA SEQUENCE MDLSQTHRVF SVKVTNRDSF EKRINGAEIR IGDSLDNNGN HNPRcAVITS DATA SEQUENCE IPAGASTEFQ cNGMDGRYVN IVIPGREEYL TLcEVEVYGS VLD 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.641 175.900 -0.432 0.000 1.272 1 Y CA 0.000 57.811 58.100 -0.482 0.000 1.940 1 Y CB 0.000 38.064 38.460 -0.660 0.000 1.050 2 N N 0.657 118.925 118.700 -0.719 0.000 3.001 2 N HA -0.170 4.578 4.740 0.013 0.000 0.261 2 N C -1.650 173.591 175.510 -0.448 0.000 1.115 2 N CA 0.924 53.659 53.050 -0.525 0.000 0.667 2 N CB -2.014 36.155 38.487 -0.530 0.000 1.005 2 N HN 0.473 nan 8.380 nan 0.000 0.573 3 Y N 0.642 120.972 120.300 0.050 0.000 2.346 3 Y HA 0.260 4.818 4.550 0.012 0.000 0.330 3 Y C 1.506 177.577 175.900 0.285 0.000 1.178 3 Y CA -0.128 58.122 58.100 0.250 0.000 1.331 3 Y CB 0.824 39.490 38.460 0.344 0.000 1.253 3 Y HN -0.005 nan 8.280 nan 0.000 0.529 4 K N 1.461 122.095 120.400 0.390 0.000 2.098 4 K HA 0.100 4.428 4.320 0.013 0.000 0.257 4 K C -0.255 176.388 176.600 0.072 0.000 0.999 4 K CA -0.790 55.636 56.287 0.233 0.000 0.924 4 K CB 0.602 33.190 32.500 0.147 0.000 1.028 4 K HN 0.647 nan 8.250 nan 0.000 0.466 5 N N 1.893 120.526 118.700 -0.112 0.000 2.605 5 N HA -0.019 4.729 4.740 0.013 0.000 0.258 5 N C 0.942 176.321 175.510 -0.218 0.000 1.156 5 N CA -0.402 52.413 53.050 -0.392 0.000 1.008 5 N CB 0.444 38.763 38.487 -0.280 0.000 1.354 5 N HN 0.456 nan 8.380 nan 0.000 0.509 6 V N 1.700 121.458 119.914 -0.260 0.000 2.759 6 V HA -0.103 4.025 4.120 0.013 0.000 0.256 6 V C 2.164 178.092 176.094 -0.276 0.000 1.080 6 V CA 1.638 63.741 62.300 -0.329 0.000 1.101 6 V CB -0.935 30.422 31.823 -0.777 0.000 0.698 6 V HN 0.581 nan 8.190 nan 0.000 0.477 7 A N 0.831 123.521 122.820 -0.216 0.000 2.076 7 A HA -0.047 4.281 4.320 0.013 0.000 0.220 7 A C 2.127 179.678 177.584 -0.056 0.000 1.160 7 A CA 2.039 54.014 52.037 -0.104 0.000 0.653 7 A CB -0.741 18.239 19.000 -0.032 0.000 0.801 7 A HN 0.636 nan 8.150 nan 0.000 0.455 8 L N -1.415 119.766 121.223 -0.071 0.000 2.551 8 L HA -0.055 4.293 4.340 0.013 0.000 0.228 8 L C 2.311 179.176 176.870 -0.009 0.000 1.153 8 L CA 0.584 55.403 54.840 -0.035 0.000 0.851 8 L CB -0.244 41.795 42.059 -0.033 0.000 0.959 8 L HN 0.362 nan 8.230 nan 0.000 0.451 9 R N -0.454 120.032 120.500 -0.023 0.000 2.290 9 R HA 0.169 4.517 4.340 0.013 0.000 0.197 9 R C 1.133 177.445 176.300 0.020 0.000 0.913 9 R CA 0.261 56.367 56.100 0.010 0.000 1.040 9 R CB 0.198 30.509 30.300 0.018 0.000 0.992 9 R HN 0.253 nan 8.270 nan 0.000 0.500 10 G N 0.565 109.367 108.800 0.003 0.000 2.568 10 G HA2 0.329 4.296 3.960 0.013 0.000 0.293 10 G HA3 0.329 4.296 3.960 0.013 0.000 0.293 10 G C -0.680 174.242 174.900 0.038 0.000 1.347 10 G CA -0.486 44.620 45.100 0.011 0.000 1.039 10 G HN -0.138 nan 8.290 nan 0.000 0.523 11 K N -0.303 120.114 120.400 0.028 0.000 2.259 11 K HA 0.676 5.003 4.320 0.013 0.000 0.252 11 K C -0.420 176.175 176.600 -0.007 0.000 0.936 11 K CA -0.497 55.821 56.287 0.051 0.000 0.810 11 K CB 2.046 34.578 32.500 0.054 0.000 1.143 11 K HN 0.591 nan 8.250 nan 0.000 0.427 12 A N 1.131 123.959 122.820 0.013 0.000 2.330 12 A HA 0.793 5.121 4.320 0.013 0.000 0.329 12 A C -0.367 177.153 177.584 -0.108 0.000 1.135 12 A CA -0.466 51.480 52.037 -0.152 0.000 0.817 12 A CB 1.710 20.714 19.000 0.007 0.000 1.269 12 A HN 0.608 nan 8.150 nan 0.000 0.469 13 T N -0.524 113.859 114.554 -0.286 0.000 2.769 13 T HA 0.600 4.958 4.350 0.013 0.000 0.306 13 T C -1.681 172.885 174.700 -0.224 0.000 1.400 13 T CA -0.345 61.685 62.100 -0.116 0.000 1.007 13 T CB 1.386 70.264 68.868 0.017 0.000 1.392 13 T HN 1.128 nan 8.240 nan 0.000 0.500 14 Q N 0.367 120.030 119.800 -0.229 0.000 2.565 14 Q HA 0.587 4.935 4.340 0.013 0.000 0.294 14 Q C 0.897 176.298 176.000 -0.999 0.000 1.005 14 Q CA -0.407 55.066 55.803 -0.549 0.000 0.771 14 Q CB 1.201 29.875 28.738 -0.108 0.000 1.486 14 Q HN 0.637 nan 8.270 nan 0.000 0.422 15 S N 0.526 115.264 115.700 -1.603 0.000 2.351 15 S HA 0.017 4.495 4.470 0.013 0.000 0.220 15 S C 0.777 175.132 174.600 -0.409 0.000 1.035 15 S CA 0.920 58.410 58.200 -1.184 0.000 1.031 15 S CB -0.375 62.156 63.200 -1.116 0.000 0.928 15 S HN 1.045 nan 8.310 nan 0.000 0.433 16 A N 0.590 123.247 122.820 -0.272 0.000 2.466 16 A HA 0.650 4.977 4.320 0.013 0.000 0.284 16 A C -0.377 177.196 177.584 -0.017 0.000 1.049 16 A CA -0.770 51.210 52.037 -0.094 0.000 0.760 16 A CB 0.997 19.969 19.000 -0.046 0.000 1.274 16 A HN 0.442 nan 8.150 nan 0.000 0.412 17 R N 2.087 122.600 120.500 0.023 0.000 2.491 17 R HA 0.301 4.648 4.340 0.013 0.000 0.283 17 R C -0.771 175.614 176.300 0.140 0.000 1.072 17 R CA -0.228 55.932 56.100 0.100 0.000 1.048 17 R CB 0.331 30.687 30.300 0.094 0.000 0.983 17 R HN 0.753 nan 8.270 nan 0.000 0.450 18 Y N 4.617 124.941 120.300 0.041 0.000 2.359 18 Y HA 0.125 4.682 4.550 0.013 0.000 0.330 18 Y C -0.451 175.456 175.900 0.011 0.000 1.143 18 Y CA -0.512 57.575 58.100 -0.022 0.000 1.318 18 Y CB 0.643 38.986 38.460 -0.195 0.000 1.234 18 Y HN 0.508 nan 8.280 nan 0.000 0.522 19 L N 8.300 129.227 121.223 -0.494 0.000 2.574 19 L HA 0.110 4.458 4.340 0.013 0.000 0.281 19 L C -0.224 176.365 176.870 -0.468 0.000 1.212 19 L CA 0.613 55.210 54.840 -0.405 0.000 1.082 19 L CB -1.915 39.940 42.059 -0.340 0.000 1.362 19 L HN 0.644 nan 8.230 nan 0.000 0.451 20 H N 0.169 119.086 119.070 -0.254 0.000 3.060 20 H HA 0.104 4.668 4.556 0.013 0.000 0.330 20 H C 0.670 176.037 175.328 0.066 0.000 1.305 20 H CA 0.367 56.368 56.048 -0.078 0.000 1.209 20 H CB 1.615 31.423 29.762 0.077 0.000 1.913 20 H HN 0.372 nan 8.280 nan 0.000 0.534 21 T N -0.406 114.283 114.554 0.224 0.000 3.035 21 T HA -0.066 4.292 4.350 0.013 0.000 0.268 21 T C 0.778 175.765 174.700 0.479 0.000 1.109 21 T CA 1.169 63.452 62.100 0.304 0.000 1.119 21 T CB -0.141 68.858 68.868 0.217 0.000 0.900 21 T HN 0.513 nan 8.240 nan 0.000 0.503 22 H N 0.435 119.730 119.070 0.376 0.000 2.551 22 H HA 0.485 5.049 4.556 0.013 0.000 0.271 22 H C 1.816 177.101 175.328 -0.072 0.000 0.984 22 H CA -0.463 55.544 56.048 -0.067 0.000 1.164 22 H CB 0.027 29.453 29.762 -0.561 0.000 1.437 22 H HN 0.508 nan 8.280 nan 0.000 0.550 23 G N -0.145 108.862 108.800 0.345 0.000 3.707 23 G HA2 0.386 4.354 3.960 0.013 0.000 0.286 23 G HA3 0.386 4.354 3.960 0.013 0.000 0.286 23 G C 0.349 175.434 174.900 0.307 0.000 1.112 23 G CA 0.133 45.492 45.100 0.431 0.000 0.861 23 G HN 0.436 nan 8.290 nan 0.000 0.534 24 A N 0.171 123.130 122.820 0.231 0.000 2.531 24 A HA 0.525 4.852 4.320 0.013 0.000 0.236 24 A C 1.848 179.603 177.584 0.285 0.000 1.062 24 A CA 0.526 52.699 52.037 0.228 0.000 0.760 24 A CB 0.516 19.638 19.000 0.204 0.000 0.995 24 A HN 0.928 nan 8.150 nan 0.000 0.501 25 A N 1.725 124.730 122.820 0.309 0.000 2.076 25 A HA -0.132 4.195 4.320 0.013 0.000 0.220 25 A C 1.799 179.689 177.584 0.510 0.000 1.160 25 A CA 1.888 54.207 52.037 0.469 0.000 0.653 25 A CB -0.788 18.396 19.000 0.307 0.000 0.801 25 A HN 1.225 nan 8.150 nan 0.000 0.455 26 Y N 1.759 122.203 120.300 0.240 0.000 2.207 26 Y HA -0.244 4.313 4.550 0.013 0.000 0.287 26 Y C 1.855 177.860 175.900 0.175 0.000 1.156 26 Y CA 1.989 60.203 58.100 0.189 0.000 1.182 26 Y CB -0.271 38.252 38.460 0.105 0.000 0.979 26 Y HN 0.368 nan 8.280 nan 0.000 0.521 27 N N 0.654 119.437 118.700 0.138 0.000 2.430 27 N HA -0.161 4.587 4.740 0.013 0.000 0.186 27 N C 1.700 177.153 175.510 -0.094 0.000 1.032 27 N CA 1.182 54.233 53.050 0.002 0.000 0.893 27 N CB -0.536 37.989 38.487 0.064 0.000 0.957 27 N HN 0.550 nan 8.380 nan 0.000 0.442 28 A N 0.540 123.323 122.820 -0.062 0.000 2.169 28 A HA 0.097 4.425 4.320 0.013 0.000 0.212 28 A C 1.466 178.976 177.584 -0.124 0.000 1.153 28 A CA 0.277 52.191 52.037 -0.205 0.000 0.756 28 A CB -0.322 18.292 19.000 -0.645 0.000 0.813 28 A HN 0.416 nan 8.150 nan 0.000 0.471 29 I N -3.591 116.919 120.570 -0.101 0.000 3.426 29 I HA 0.273 4.451 4.170 0.013 0.000 0.329 29 I C 0.175 176.128 176.117 -0.273 0.000 1.553 29 I CA -0.093 61.142 61.300 -0.109 0.000 1.019 29 I CB 0.582 38.596 38.000 0.023 0.000 1.376 29 I HN 0.051 nan 8.210 nan 0.000 0.525 30 D N 1.222 121.430 120.400 -0.321 0.000 2.339 30 D HA 0.103 4.751 4.640 0.013 0.000 0.217 30 D C 1.487 177.731 176.300 -0.093 0.000 1.050 30 D CA 0.625 54.456 54.000 -0.282 0.000 0.856 30 D CB 0.379 41.045 40.800 -0.223 0.000 0.922 30 D HN 0.546 nan 8.370 nan 0.000 0.518 31 G N 0.503 109.255 108.800 -0.081 0.000 2.136 31 G HA2 -0.284 3.683 3.960 0.013 0.000 0.242 31 G HA3 -0.284 3.683 3.960 0.013 0.000 0.242 31 G C -0.126 174.759 174.900 -0.025 0.000 0.989 31 G CA 0.108 45.185 45.100 -0.038 0.000 0.682 31 G HN 0.622 nan 8.290 nan 0.000 0.522 32 N N -0.552 118.127 118.700 -0.035 0.000 2.346 32 N HA 0.484 5.232 4.740 0.013 0.000 0.289 32 N C 1.026 176.517 175.510 -0.032 0.000 1.027 32 N CA -1.029 52.007 53.050 -0.024 0.000 0.864 32 N CB 1.007 39.483 38.487 -0.017 0.000 1.370 32 N HN 0.180 nan 8.380 nan 0.000 0.481 33 R N 1.624 122.110 120.500 -0.023 0.000 2.317 33 R HA 0.147 4.495 4.340 0.013 0.000 0.208 33 R C 0.138 176.427 176.300 -0.018 0.000 0.914 33 R CA -0.209 55.876 56.100 -0.025 0.000 1.060 33 R CB -0.186 30.103 30.300 -0.018 0.000 1.015 33 R HN 0.596 nan 8.270 nan 0.000 0.498 34 N N 1.710 120.403 118.700 -0.012 0.000 2.236 34 N HA -0.120 4.627 4.740 0.013 0.000 0.274 34 N C 0.885 176.397 175.510 0.003 0.000 1.339 34 N CA -0.035 53.013 53.050 -0.003 0.000 0.845 34 N CB 0.556 39.042 38.487 -0.002 0.000 1.091 34 N HN 0.133 nan 8.380 nan 0.000 0.489 35 S N 1.632 117.337 115.700 0.009 0.000 2.562 35 S HA -0.081 4.397 4.470 0.013 0.000 0.221 35 S C 0.281 174.912 174.600 0.052 0.000 0.975 35 S CA -0.194 58.017 58.200 0.019 0.000 0.918 35 S CB 0.201 63.403 63.200 0.003 0.000 0.772 35 S HN 0.663 nan 8.310 nan 0.000 0.531 36 D N 1.248 121.681 120.400 0.054 0.000 2.352 36 D HA 0.163 4.811 4.640 0.013 0.000 0.245 36 D C 0.513 176.886 176.300 0.122 0.000 1.224 36 D CA -0.830 53.221 54.000 0.085 0.000 0.879 36 D CB 0.022 40.859 40.800 0.062 0.000 1.057 36 D HN 0.099 nan 8.370 nan 0.000 0.491 37 F N 3.694 123.658 119.950 0.024 0.000 2.147 37 F HA -0.207 4.328 4.527 0.013 0.000 0.301 37 F C 1.778 177.649 175.800 0.118 0.000 1.084 37 F CA 1.474 59.501 58.000 0.044 0.000 1.268 37 F CB 0.258 39.264 39.000 0.009 0.000 1.009 37 F HN 0.439 nan 8.300 nan 0.000 0.486 38 E N 0.235 120.486 120.200 0.086 0.000 2.401 38 E HA -0.121 4.236 4.350 0.013 0.000 0.199 38 E C 2.244 178.937 176.600 0.155 0.000 1.023 38 E CA 0.868 57.301 56.400 0.054 0.000 0.859 38 E CB -0.690 29.059 29.700 0.081 0.000 0.780 38 E HN 0.525 nan 8.360 nan 0.000 0.523 39 A N 0.345 123.210 122.820 0.075 0.000 2.119 39 A HA 0.219 4.547 4.320 0.013 0.000 0.216 39 A C 1.761 179.312 177.584 -0.055 0.000 1.152 39 A CA 1.093 53.151 52.037 0.037 0.000 0.708 39 A CB -0.219 18.787 19.000 0.011 0.000 0.805 39 A HN 0.280 nan 8.150 nan 0.000 0.460 40 G N -1.249 107.481 108.800 -0.117 0.000 2.149 40 G HA2 -0.196 3.772 3.960 0.013 0.000 0.235 40 G HA3 -0.196 3.772 3.960 0.013 0.000 0.235 40 G C 0.590 175.363 174.900 -0.211 0.000 1.018 40 G CA 0.744 45.613 45.100 -0.386 0.000 0.728 40 G HN 0.985 nan 8.290 nan 0.000 0.508 41 S N -1.318 114.309 115.700 -0.122 0.000 2.629 41 S HA 0.458 4.936 4.470 0.013 0.000 0.236 41 S C 0.931 175.512 174.600 -0.031 0.000 1.010 41 S CA 0.631 58.797 58.200 -0.057 0.000 0.981 41 S CB -0.086 63.089 63.200 -0.040 0.000 0.919 41 S HN 0.698 nan 8.310 nan 0.000 0.514 42 c N 1.797 120.394 118.600 -0.005 0.000 2.470 42 c HA 0.796 5.374 4.570 0.013 0.000 0.341 42 c C 0.840 175.036 174.090 0.177 0.000 1.190 42 c CA -0.859 55.522 56.329 0.086 0.000 1.904 42 c CB 1.112 43.760 42.510 0.230 0.000 2.354 42 c HN 0.612 nan 8.230 nan 0.000 0.509 43 T N -1.282 113.349 114.554 0.128 0.000 2.862 43 T HA 0.578 4.936 4.350 0.013 0.000 0.276 43 T C -0.793 174.079 174.700 0.287 0.000 0.974 43 T CA -0.079 62.138 62.100 0.194 0.000 0.966 43 T CB 1.065 69.970 68.868 0.062 0.000 1.072 43 T HN 0.863 nan 8.240 nan 0.000 0.538 44 H N 0.487 119.663 119.070 0.178 0.000 3.184 44 H HA 0.318 4.882 4.556 0.013 0.000 0.317 44 H C -0.563 174.823 175.328 0.096 0.000 1.065 44 H CA -0.330 55.766 56.048 0.080 0.000 1.462 44 H CB 1.343 31.171 29.762 0.110 0.000 2.037 44 H HN 1.119 nan 8.280 nan 0.000 0.431 45 T N 0.549 115.265 114.554 0.270 0.000 2.884 45 T HA 0.622 4.980 4.350 0.013 0.000 0.277 45 T C 0.838 175.675 174.700 0.229 0.000 0.976 45 T CA -0.279 61.927 62.100 0.176 0.000 0.956 45 T CB 1.244 70.122 68.868 0.016 0.000 1.113 45 T HN 0.344 nan 8.240 nan 0.000 0.554 46 V N -1.426 118.581 119.914 0.155 0.000 3.385 46 V HA 0.444 4.572 4.120 0.013 0.000 0.301 46 V C 0.410 176.544 176.094 0.066 0.000 1.082 46 V CA -1.102 61.299 62.300 0.168 0.000 1.085 46 V CB 0.219 32.127 31.823 0.141 0.000 1.152 46 V HN 1.072 nan 8.190 nan 0.000 0.465 47 E N 1.709 121.940 120.200 0.051 0.000 2.217 47 E HA 0.411 4.769 4.350 0.013 0.000 0.279 47 E C -0.237 176.377 176.600 0.023 0.000 1.068 47 E CA -0.259 56.148 56.400 0.013 0.000 0.882 47 E CB 0.401 30.106 29.700 0.008 0.000 1.039 47 E HN 0.893 nan 8.360 nan 0.000 0.418 48 Q N 1.921 121.729 119.800 0.014 0.000 2.814 48 Q HA 0.395 4.743 4.340 0.013 0.000 0.322 48 Q C -1.199 174.815 176.000 0.023 0.000 0.888 48 Q CA -1.064 54.751 55.803 0.020 0.000 0.768 48 Q CB 1.129 29.878 28.738 0.019 0.000 1.443 48 Q HN 0.261 nan 8.270 nan 0.000 0.497 49 T N 1.637 116.211 114.554 0.033 0.000 2.806 49 T HA 0.310 4.668 4.350 0.013 0.000 0.290 49 T C -0.438 174.300 174.700 0.064 0.000 0.966 49 T CA -0.060 62.065 62.100 0.041 0.000 1.060 49 T CB -0.266 68.626 68.868 0.039 0.000 0.927 49 T HN 0.767 nan 8.240 nan 0.000 0.485 50 N N 1.911 120.655 118.700 0.072 0.000 2.714 50 N HA -0.129 4.618 4.740 0.013 0.000 0.253 50 N C -2.642 172.965 175.510 0.163 0.000 1.024 50 N CA -0.312 52.806 53.050 0.114 0.000 0.726 50 N CB -0.552 38.005 38.487 0.116 0.000 0.908 50 N HN 0.441 nan 8.380 nan 0.000 0.542 51 P HA 0.112 nan 4.420 nan 0.000 0.274 51 P C -0.253 177.129 177.300 0.136 0.000 1.237 51 P CA 0.068 63.183 63.100 0.026 0.000 0.793 51 P CB 0.613 32.302 31.700 -0.019 0.000 0.977 52 W N 0.780 122.136 121.300 0.093 0.000 3.042 52 W HA 0.568 5.236 4.660 0.013 0.000 0.342 52 W C -2.562 174.086 176.519 0.216 0.000 1.240 52 W CA -0.971 56.452 57.345 0.131 0.000 1.166 52 W CB 0.805 30.307 29.460 0.070 0.000 1.469 52 W HN 0.519 nan 8.180 nan 0.000 0.579 53 W N 2.866 124.406 121.300 0.399 0.000 3.127 53 W HA 0.685 5.352 4.660 0.013 0.000 0.330 53 W C -1.450 175.348 176.519 0.465 0.000 1.187 53 W CA -0.987 56.526 57.345 0.280 0.000 1.198 53 W CB 1.955 31.489 29.460 0.122 0.000 1.408 53 W HN 0.611 nan 8.180 nan 0.000 0.529 54 R N 4.296 124.547 120.500 -0.415 0.000 2.707 54 R HA 0.747 5.094 4.340 0.013 0.000 0.272 54 R C -2.397 173.322 176.300 -0.968 0.000 1.011 54 R CA -0.803 55.036 56.100 -0.436 0.000 0.893 54 R CB 2.365 32.649 30.300 -0.027 0.000 1.233 54 R HN 0.449 nan 8.270 nan 0.000 0.464 55 V N 2.718 122.302 119.914 -0.549 0.000 2.638 55 V HA 0.376 4.504 4.120 0.013 0.000 0.306 55 V C -1.541 174.510 176.094 -0.073 0.000 1.052 55 V CA -0.621 61.476 62.300 -0.339 0.000 0.885 55 V CB 1.913 33.646 31.823 -0.149 0.000 0.999 55 V HN 0.839 nan 8.190 nan 0.000 0.424 56 D N 5.113 125.489 120.400 -0.040 0.000 2.317 56 D HA 0.312 4.959 4.640 0.013 0.000 0.234 56 D C 0.836 177.079 176.300 -0.094 0.000 1.112 56 D CA -0.186 53.781 54.000 -0.055 0.000 0.840 56 D CB 1.583 42.400 40.800 0.028 0.000 1.078 56 D HN 0.564 nan 8.370 nan 0.000 0.486 57 L N 4.160 125.305 121.223 -0.130 0.000 2.610 57 L HA 0.073 4.421 4.340 0.013 0.000 0.232 57 L C 1.443 178.331 176.870 0.030 0.000 1.149 57 L CA 0.034 54.844 54.840 -0.050 0.000 0.872 57 L CB -0.371 41.665 42.059 -0.038 0.000 0.992 57 L HN 0.564 nan 8.230 nan 0.000 0.447 58 L N -1.643 119.534 121.223 -0.077 0.000 5.174 58 L HA -0.294 4.053 4.340 0.013 0.000 0.420 58 L C 0.444 177.280 176.870 -0.057 0.000 0.973 58 L CA 0.996 55.803 54.840 -0.054 0.000 1.381 58 L CB -1.353 40.713 42.059 0.013 0.000 1.819 58 L HN 0.533 nan 8.230 nan 0.000 0.645 59 E N 0.382 120.565 120.200 -0.029 0.000 2.388 59 E HA 0.384 4.742 4.350 0.013 0.000 0.280 59 E C -2.735 173.799 176.600 -0.110 0.000 1.019 59 E CA -1.648 54.694 56.400 -0.097 0.000 0.806 59 E CB 2.760 32.379 29.700 -0.135 0.000 1.246 59 E HN -0.152 nan 8.360 nan 0.000 0.443 60 P HA 0.152 nan 4.420 nan 0.000 0.276 60 P C -1.348 175.792 177.300 -0.267 0.000 1.230 60 P CA 0.197 63.207 63.100 -0.151 0.000 0.776 60 P CB 0.256 31.872 31.700 -0.141 0.000 0.888 61 Y N 1.082 121.293 120.300 -0.148 0.000 2.545 61 Y HA 0.448 5.006 4.550 0.013 0.000 0.348 61 Y C 0.689 176.436 175.900 -0.255 0.000 1.002 61 Y CA -1.025 56.965 58.100 -0.183 0.000 1.039 61 Y CB 2.002 40.385 38.460 -0.128 0.000 1.271 61 Y HN 0.166 nan 8.280 nan 0.000 0.467 62 I N 3.286 123.693 120.570 -0.271 0.000 2.291 62 I HA 0.206 4.383 4.170 0.013 0.000 0.290 62 I C -0.829 175.136 176.117 -0.254 0.000 1.050 62 I CA -0.574 60.505 61.300 -0.369 0.000 1.245 62 I CB 0.533 38.117 38.000 -0.695 0.000 1.405 62 I HN 0.219 nan 8.210 nan 0.000 0.478 63 V N 6.278 126.116 119.914 -0.126 0.000 2.455 63 V HA 0.039 4.167 4.120 0.013 0.000 0.273 63 V C 1.330 177.476 176.094 0.088 0.000 1.045 63 V CA 0.075 62.360 62.300 -0.025 0.000 0.976 63 V CB 1.047 32.851 31.823 -0.031 0.000 0.993 63 V HN 0.902 nan 8.190 nan 0.000 0.475 64 T N 0.630 115.233 114.554 0.082 0.000 2.976 64 T HA 0.129 4.487 4.350 0.013 0.000 0.257 64 T C 0.690 175.530 174.700 0.233 0.000 1.051 64 T CA 0.608 62.761 62.100 0.088 0.000 1.141 64 T CB 0.211 68.897 68.868 -0.304 0.000 0.881 64 T HN 0.832 nan 8.240 nan 0.000 0.461 65 S N -0.426 115.422 115.700 0.247 0.000 2.587 65 S HA 0.702 5.180 4.470 0.013 0.000 0.269 65 S C -1.708 173.034 174.600 0.236 0.000 1.154 65 S CA -1.188 57.094 58.200 0.136 0.000 0.824 65 S CB 1.248 64.464 63.200 0.027 0.000 1.118 65 S HN 0.329 nan 8.310 nan 0.000 0.462 66 I N 0.911 121.565 120.570 0.139 0.000 2.686 66 I HA 0.514 4.692 4.170 0.013 0.000 0.295 66 I C -0.998 175.186 176.117 0.112 0.000 1.114 66 I CA -0.531 60.876 61.300 0.179 0.000 1.038 66 I CB 2.852 40.989 38.000 0.230 0.000 1.238 66 I HN 0.759 nan 8.210 nan 0.000 0.420 67 T N 6.206 120.831 114.554 0.118 0.000 2.809 67 T HA 0.605 4.963 4.350 0.013 0.000 0.284 67 T C -0.408 174.316 174.700 0.040 0.000 0.992 67 T CA -0.308 61.838 62.100 0.077 0.000 0.957 67 T CB 1.122 70.037 68.868 0.080 0.000 0.942 67 T HN 0.237 nan 8.240 nan 0.000 0.439 68 I N 2.911 123.501 120.570 0.034 0.000 2.378 68 I HA 0.329 4.507 4.170 0.013 0.000 0.291 68 I C 0.166 176.264 176.117 -0.031 0.000 0.992 68 I CA -0.658 60.627 61.300 -0.025 0.000 1.154 68 I CB 1.814 39.791 38.000 -0.038 0.000 1.315 68 I HN 0.493 nan 8.210 nan 0.000 0.448 69 T N 4.791 119.306 114.554 -0.065 0.000 2.749 69 T HA 0.238 4.595 4.350 0.013 0.000 0.287 69 T C -0.082 174.570 174.700 -0.080 0.000 0.970 69 T CA -0.522 61.544 62.100 -0.057 0.000 0.980 69 T CB 0.800 69.637 68.868 -0.051 0.000 0.924 69 T HN 0.424 nan 8.240 nan 0.000 0.456 70 N N 1.898 120.552 118.700 -0.076 0.000 2.493 70 N HA 0.218 4.965 4.740 0.013 0.000 0.275 70 N C 0.101 175.570 175.510 -0.068 0.000 1.186 70 N CA -0.880 52.115 53.050 -0.092 0.000 0.978 70 N CB 0.836 39.253 38.487 -0.117 0.000 1.184 70 N HN 0.480 nan 8.380 nan 0.000 0.487 71 R N 0.435 120.892 120.500 -0.072 0.000 2.640 71 R HA 0.145 4.493 4.340 0.013 0.000 0.270 71 R C 0.769 177.051 176.300 -0.030 0.000 1.024 71 R CA 0.687 56.764 56.100 -0.038 0.000 1.085 71 R CB 0.068 30.326 30.300 -0.070 0.000 0.963 71 R HN 0.785 nan 8.270 nan 0.000 0.426 72 G N 2.015 110.814 108.800 -0.001 0.000 2.833 72 G HA2 -0.112 3.856 3.960 0.013 0.000 0.214 72 G HA3 -0.112 3.856 3.960 0.013 0.000 0.214 72 G C 0.462 175.368 174.900 0.010 0.000 1.075 72 G CA 0.097 45.197 45.100 -0.001 0.000 0.799 72 G HN 0.823 nan 8.290 nan 0.000 0.541 73 D N 0.174 120.590 120.400 0.026 0.000 2.340 73 D HA 0.081 4.729 4.640 0.013 0.000 0.220 73 D C 0.962 177.270 176.300 0.014 0.000 1.039 73 D CA 0.463 54.483 54.000 0.033 0.000 0.866 73 D CB -0.555 40.285 40.800 0.067 0.000 0.913 73 D HN 0.477 nan 8.370 nan 0.000 0.523 74 C N -2.720 116.575 119.300 -0.008 0.000 2.684 74 C HA 0.157 4.624 4.460 0.013 0.000 0.288 74 C C 0.088 175.047 174.990 -0.051 0.000 1.240 74 C CA -0.955 58.049 59.018 -0.024 0.000 1.226 74 C CB -0.025 27.700 27.740 -0.026 0.000 1.246 74 C HN 0.524 nan 8.230 nan 0.000 0.477 75 C N 0.327 119.597 119.300 -0.051 0.000 4.114 75 C HA -0.099 4.369 4.460 0.013 0.000 0.300 75 C C -0.058 174.889 174.990 -0.072 0.000 1.423 75 C CA 0.765 59.740 59.018 -0.070 0.000 2.034 75 C CB -2.854 24.816 27.740 -0.117 0.000 1.299 75 C HN 1.046 nan 8.230 nan 0.000 0.727 76 P HA -0.136 nan 4.420 nan 0.000 0.221 76 P C 1.636 178.931 177.300 -0.009 0.000 1.150 76 P CA 2.167 65.242 63.100 -0.042 0.000 0.800 76 P CB 0.013 31.698 31.700 -0.025 0.000 0.787 77 E N 1.333 121.562 120.200 0.048 0.000 2.401 77 E HA -0.175 4.182 4.350 0.013 0.000 0.199 77 E C 1.777 178.389 176.600 0.020 0.000 1.023 77 E CA 0.677 57.130 56.400 0.087 0.000 0.859 77 E CB -0.819 28.910 29.700 0.047 0.000 0.780 77 E HN 0.268 nan 8.360 nan 0.000 0.523 78 R N 0.232 120.711 120.500 -0.036 0.000 2.152 78 R HA 0.051 4.399 4.340 0.013 0.000 0.232 78 R C 2.451 178.717 176.300 -0.057 0.000 1.117 78 R CA 0.986 57.046 56.100 -0.066 0.000 0.981 78 R CB -0.242 29.982 30.300 -0.127 0.000 0.870 78 R HN 0.222 nan 8.270 nan 0.000 0.451 79 L N 0.968 122.158 121.223 -0.056 0.000 2.418 79 L HA 0.002 4.350 4.340 0.013 0.000 0.218 79 L C -0.152 176.703 176.870 -0.024 0.000 1.125 79 L CA -0.067 54.739 54.840 -0.058 0.000 0.835 79 L CB -0.164 41.837 42.059 -0.096 0.000 0.953 79 L HN 0.162 nan 8.230 nan 0.000 0.454 80 N N 1.127 119.841 118.700 0.023 0.000 2.292 80 N HA -0.011 4.737 4.740 0.013 0.000 0.258 80 N C 1.142 176.663 175.510 0.019 0.000 1.261 80 N CA 1.276 54.358 53.050 0.053 0.000 0.845 80 N CB 0.287 38.823 38.487 0.081 0.000 1.064 80 N HN 0.318 nan 8.380 nan 0.000 0.471 81 G N -0.192 108.616 108.800 0.013 0.000 2.148 81 G HA2 -0.270 3.698 3.960 0.013 0.000 0.254 81 G HA3 -0.270 3.698 3.960 0.013 0.000 0.254 81 G C 0.140 175.051 174.900 0.018 0.000 0.981 81 G CA 0.293 45.401 45.100 0.013 0.000 0.670 81 G HN 0.638 nan 8.290 nan 0.000 0.528 82 V N 0.522 120.439 119.914 0.006 0.000 2.740 82 V HA 0.466 4.594 4.120 0.013 0.000 0.303 82 V C 0.667 176.783 176.094 0.036 0.000 1.054 82 V CA 0.314 62.630 62.300 0.026 0.000 1.106 82 V CB 0.990 32.814 31.823 0.002 0.000 0.957 82 V HN 0.426 nan 8.190 nan 0.000 0.486 83 E N 5.804 126.053 120.200 0.082 0.000 2.243 83 E HA 0.611 4.969 4.350 0.013 0.000 0.260 83 E C -1.124 175.531 176.600 0.092 0.000 0.985 83 E CA -0.807 55.629 56.400 0.060 0.000 0.858 83 E CB 2.469 32.222 29.700 0.088 0.000 1.210 83 E HN 0.592 nan 8.360 nan 0.000 0.411 84 I N 1.694 122.258 120.570 -0.009 0.000 2.500 84 I HA 0.221 4.399 4.170 0.013 0.000 0.286 84 I C -0.777 175.279 176.117 -0.102 0.000 1.063 84 I CA -0.550 60.789 61.300 0.065 0.000 1.062 84 I CB 1.277 39.364 38.000 0.144 0.000 1.223 84 I HN 0.315 nan 8.210 nan 0.000 0.435 85 H N 7.207 126.316 119.070 0.065 0.000 2.466 85 H HA 0.627 5.190 4.556 0.013 0.000 0.338 85 H C -0.767 174.566 175.328 0.008 0.000 1.091 85 H CA -0.568 55.490 56.048 0.016 0.000 1.207 85 H CB 2.682 32.440 29.762 -0.007 0.000 1.466 85 H HN 0.378 nan 8.280 nan 0.000 0.493 86 I N 2.168 122.770 120.570 0.054 0.000 2.512 86 I HA 0.484 4.662 4.170 0.013 0.000 0.287 86 I C 0.188 176.309 176.117 0.007 0.000 1.069 86 I CA -0.442 60.868 61.300 0.017 0.000 1.056 86 I CB 2.254 40.204 38.000 -0.084 0.000 1.229 86 I HN 0.726 nan 8.210 nan 0.000 0.429 87 G N 3.883 112.714 108.800 0.053 0.000 2.489 87 G HA2 0.164 4.132 3.960 0.013 0.000 0.305 87 G HA3 0.164 4.132 3.960 0.013 0.000 0.305 87 G C -0.763 174.212 174.900 0.126 0.000 1.311 87 G CA -0.475 44.651 45.100 0.044 0.000 0.813 87 G HN 0.446 nan 8.290 nan 0.000 0.480 88 N N -0.023 118.736 118.700 0.100 0.000 2.235 88 N HA 0.174 4.922 4.740 0.013 0.000 0.209 88 N C 0.212 175.833 175.510 0.186 0.000 1.122 88 N CA 0.163 53.318 53.050 0.175 0.000 0.845 88 N CB 1.226 39.752 38.487 0.065 0.000 1.004 88 N HN 0.331 nan 8.380 nan 0.000 0.499 89 S N 0.343 116.076 115.700 0.055 0.000 2.489 89 S HA 0.418 4.896 4.470 0.013 0.000 0.291 89 S C 0.823 175.236 174.600 -0.311 0.000 1.151 89 S CA -0.553 57.598 58.200 -0.081 0.000 1.082 89 S CB 1.069 64.218 63.200 -0.084 0.000 1.019 89 S HN 0.174 nan 8.310 nan 0.000 0.492 90 L N 3.423 124.422 121.223 -0.373 0.000 2.616 90 L HA 0.224 4.571 4.340 0.013 0.000 0.229 90 L C 0.606 177.259 176.870 -0.361 0.000 1.110 90 L CA -0.047 54.460 54.840 -0.556 0.000 0.884 90 L CB 0.110 41.850 42.059 -0.532 0.000 1.115 90 L HN 0.766 nan 8.230 nan 0.000 0.481 91 Q N 0.189 119.840 119.800 -0.249 0.000 2.395 91 Q HA -0.018 4.330 4.340 0.013 0.000 0.271 91 Q C -0.192 175.666 176.000 -0.237 0.000 1.026 91 Q CA -0.028 55.657 55.803 -0.196 0.000 0.900 91 Q CB 0.146 28.801 28.738 -0.138 0.000 1.266 91 Q HN 0.162 nan 8.270 nan 0.000 0.430 92 E N 1.024 121.095 120.200 -0.216 0.000 2.586 92 E HA -0.348 4.009 4.350 0.013 0.000 0.259 92 E C -0.673 175.681 176.600 -0.410 0.000 1.107 92 E CA 0.454 56.705 56.400 -0.248 0.000 0.754 92 E CB -1.500 28.075 29.700 -0.209 0.000 1.335 92 E HN 0.877 nan 8.360 nan 0.000 0.411 93 N N -1.965 116.453 118.700 -0.469 0.000 2.714 93 N HA -0.278 4.470 4.740 0.013 0.000 0.250 93 N C 0.844 175.903 175.510 -0.751 0.000 1.117 93 N CA 1.803 54.408 53.050 -0.741 0.000 0.719 93 N CB -1.501 36.219 38.487 -1.278 0.000 1.081 93 N HN 0.864 nan 8.380 nan 0.000 0.557 94 G N -1.958 106.523 108.800 -0.533 0.000 2.179 94 G HA2 -0.388 3.580 3.960 0.013 0.000 0.260 94 G HA3 -0.388 3.580 3.960 0.013 0.000 0.260 94 G C 0.907 175.591 174.900 -0.359 0.000 0.977 94 G CA 0.473 45.331 45.100 -0.403 0.000 0.641 94 G HN 0.400 nan 8.290 nan 0.000 0.533 95 V N 0.579 120.200 119.914 -0.489 0.000 2.809 95 V HA 0.127 4.254 4.120 0.013 0.000 0.256 95 V C 2.965 178.735 176.094 -0.539 0.000 1.080 95 V CA 2.652 64.582 62.300 -0.616 0.000 1.102 95 V CB -0.395 31.122 31.823 -0.511 0.000 0.705 95 V HN 0.930 nan 8.190 nan 0.000 0.475 96 A N -0.467 122.172 122.820 -0.300 0.000 2.169 96 A HA 0.036 4.364 4.320 0.013 0.000 0.212 96 A C 1.152 178.698 177.584 -0.063 0.000 1.153 96 A CA 0.204 52.145 52.037 -0.160 0.000 0.756 96 A CB -0.438 18.479 19.000 -0.139 0.000 0.813 96 A HN 0.550 nan 8.150 nan 0.000 0.471 97 N N 0.991 119.661 118.700 -0.051 0.000 2.453 97 N HA 0.188 4.936 4.740 0.013 0.000 0.253 97 N C -2.801 172.797 175.510 0.147 0.000 1.252 97 N CA -1.199 51.871 53.050 0.032 0.000 0.917 97 N CB -0.114 38.395 38.487 0.036 0.000 1.117 97 N HN 0.033 nan 8.380 nan 0.000 0.442 98 P HA -0.028 nan 4.420 nan 0.000 0.264 98 P C -0.103 177.189 177.300 -0.014 0.000 1.183 98 P CA 0.309 63.431 63.100 0.038 0.000 0.763 98 P CB 0.457 32.146 31.700 -0.018 0.000 0.807 99 R N 3.271 123.704 120.500 -0.111 0.000 2.242 99 R HA 0.129 4.477 4.340 0.013 0.000 0.334 99 R C 0.849 177.037 176.300 -0.186 0.000 1.071 99 R CA -0.185 55.674 56.100 -0.401 0.000 0.922 99 R CB 0.154 30.223 30.300 -0.385 0.000 1.023 99 R HN 0.366 nan 8.270 nan 0.000 0.458 100 V N 1.323 121.140 119.914 -0.160 0.000 3.650 100 V HA 0.459 4.587 4.120 0.013 0.000 0.271 100 V C 0.574 176.775 176.094 0.178 0.000 1.281 100 V CA 0.581 62.842 62.300 -0.066 0.000 1.120 100 V CB 0.352 31.983 31.823 -0.320 0.000 0.856 100 V HN 0.726 nan 8.190 nan 0.000 0.443 101 G N -0.956 107.914 108.800 0.116 0.000 2.646 101 G HA2 0.598 4.566 3.960 0.013 0.000 0.291 101 G HA3 0.598 4.566 3.960 0.013 0.000 0.291 101 G C -1.879 173.047 174.900 0.044 0.000 1.445 101 G CA -0.278 44.916 45.100 0.156 0.000 0.814 101 G HN 0.412 nan 8.290 nan 0.000 0.495 102 V N 0.921 120.853 119.914 0.029 0.000 2.697 102 V HA 0.412 4.540 4.120 0.013 0.000 0.300 102 V C -0.606 175.473 176.094 -0.026 0.000 1.115 102 V CA -0.470 61.830 62.300 0.001 0.000 0.912 102 V CB 1.637 33.462 31.823 0.003 0.000 1.024 102 V HN 0.716 nan 8.190 nan 0.000 0.431 103 I N 3.533 124.063 120.570 -0.067 0.000 2.339 103 I HA 0.292 4.470 4.170 0.013 0.000 0.290 103 I C 1.474 177.539 176.117 -0.086 0.000 0.994 103 I CA -0.234 60.975 61.300 -0.151 0.000 1.191 103 I CB 2.134 39.942 38.000 -0.320 0.000 1.343 103 I HN 0.771 nan 8.210 nan 0.000 0.458 104 S N 3.905 119.578 115.700 -0.045 0.000 2.428 104 S HA -0.094 4.384 4.470 0.013 0.000 0.230 104 S C 0.402 175.053 174.600 0.085 0.000 1.014 104 S CA 0.773 58.981 58.200 0.014 0.000 0.957 104 S CB -0.190 63.026 63.200 0.026 0.000 0.784 104 S HN 0.818 nan 8.310 nan 0.000 0.499 105 H N -1.178 117.835 119.070 -0.094 0.000 3.093 105 H HA 0.544 5.108 4.556 0.013 0.000 0.312 105 H C -2.106 173.171 175.328 -0.086 0.000 1.213 105 H CA -0.764 55.238 56.048 -0.076 0.000 1.366 105 H CB 0.626 30.364 29.762 -0.040 0.000 1.998 105 H HN 0.206 nan 8.280 nan 0.000 0.522 106 I N 6.631 126.770 120.570 -0.718 0.000 2.468 106 I HA 0.324 4.502 4.170 0.013 0.000 0.285 106 I C -2.352 173.376 176.117 -0.648 0.000 1.039 106 I CA -2.019 58.982 61.300 -0.498 0.000 1.074 106 I CB 2.320 40.158 38.000 -0.270 0.000 1.228 106 I HN 0.381 nan 8.210 nan 0.000 0.436 107 P HA 0.068 nan 4.420 nan 0.000 0.271 107 P C -0.290 176.936 177.300 -0.124 0.000 1.233 107 P CA -0.340 62.633 63.100 -0.210 0.000 0.789 107 P CB 0.644 32.318 31.700 -0.043 0.000 0.951 108 A N 0.839 123.627 122.820 -0.054 0.000 2.567 108 A HA 0.344 4.672 4.320 0.013 0.000 0.240 108 A C 1.604 179.168 177.584 -0.033 0.000 1.053 108 A CA 0.771 52.785 52.037 -0.038 0.000 0.755 108 A CB -1.682 17.311 19.000 -0.012 0.000 0.978 108 A HN 0.896 nan 8.150 nan 0.000 0.507 109 G N 1.407 110.187 108.800 -0.033 0.000 2.205 109 G HA2 -0.231 3.737 3.960 0.013 0.000 0.269 109 G HA3 -0.231 3.737 3.960 0.013 0.000 0.269 109 G C 0.244 175.129 174.900 -0.026 0.000 0.977 109 G CA 0.527 45.613 45.100 -0.023 0.000 0.652 109 G HN 0.700 nan 8.290 nan 0.000 0.539 110 I N 1.131 121.679 120.570 -0.036 0.000 2.581 110 I HA 0.358 4.535 4.170 0.013 0.000 0.288 110 I C 0.585 176.691 176.117 -0.019 0.000 1.047 110 I CA -0.176 61.108 61.300 -0.027 0.000 1.374 110 I CB 1.475 39.457 38.000 -0.029 0.000 1.423 110 I HN 0.015 nan 8.210 nan 0.000 0.549 111 S N 5.327 121.021 115.700 -0.009 0.000 2.488 111 S HA 0.197 4.674 4.470 0.013 0.000 0.310 111 S C -0.170 174.440 174.600 0.017 0.000 1.093 111 S CA -0.430 57.770 58.200 0.000 0.000 1.129 111 S CB -0.129 63.064 63.200 -0.010 0.000 0.989 111 S HN 0.434 nan 8.310 nan 0.000 0.479 112 H N 2.797 121.831 119.070 -0.060 0.000 2.527 112 H HA 0.356 4.920 4.556 0.013 0.000 0.321 112 H C -0.583 174.712 175.328 -0.055 0.000 1.087 112 H CA 0.148 56.160 56.048 -0.060 0.000 1.337 112 H CB 0.767 30.486 29.762 -0.072 0.000 1.440 112 H HN 0.350 nan 8.280 nan 0.000 0.490 113 T N 6.954 121.344 114.554 -0.273 0.000 2.823 113 T HA 0.427 4.785 4.350 0.013 0.000 0.279 113 T C 0.494 175.083 174.700 -0.185 0.000 0.998 113 T CA -0.612 61.406 62.100 -0.136 0.000 0.994 113 T CB 0.820 69.602 68.868 -0.142 0.000 0.960 113 T HN 0.461 nan 8.240 nan 0.000 0.448 114 I N 2.499 123.005 120.570 -0.107 0.000 2.406 114 I HA 0.343 4.521 4.170 0.013 0.000 0.290 114 I C 0.071 175.896 176.117 -0.485 0.000 0.999 114 I CA -0.601 60.551 61.300 -0.248 0.000 1.124 114 I CB 1.800 39.623 38.000 -0.294 0.000 1.289 114 I HN 0.536 nan 8.210 nan 0.000 0.441 115 S N 5.761 121.209 115.700 -0.419 0.000 2.525 115 S HA 0.586 5.064 4.470 0.013 0.000 0.290 115 S C -0.621 173.711 174.600 -0.446 0.000 1.152 115 S CA -0.467 57.524 58.200 -0.348 0.000 1.072 115 S CB 0.990 64.109 63.200 -0.135 0.000 1.027 115 S HN 0.264 nan 8.310 nan 0.000 0.500 116 F N 1.644 121.614 119.950 0.034 0.000 2.385 116 F HA 0.257 4.792 4.527 0.013 0.000 0.360 116 F C 1.908 177.732 175.800 0.039 0.000 1.122 116 F CA -0.764 57.255 58.000 0.032 0.000 1.090 116 F CB 1.217 40.231 39.000 0.023 0.000 1.150 116 F HN 0.717 nan 8.300 nan 0.000 0.472 117 T N -1.758 112.912 114.554 0.194 0.000 3.043 117 T HA 0.054 4.412 4.350 0.013 0.000 0.263 117 T C 0.561 175.347 174.700 0.144 0.000 1.094 117 T CA 0.374 62.556 62.100 0.137 0.000 1.127 117 T CB -0.032 68.892 68.868 0.093 0.000 0.905 117 T HN 0.307 nan 8.240 nan 0.000 0.490 118 E N 1.699 121.998 120.200 0.164 0.000 2.283 118 E HA 0.311 4.669 4.350 0.013 0.000 0.267 118 E C -0.326 176.329 176.600 0.092 0.000 1.045 118 E CA -0.687 55.778 56.400 0.109 0.000 0.884 118 E CB 1.383 31.131 29.700 0.080 0.000 1.106 118 E HN 0.342 nan 8.360 nan 0.000 0.408 119 R N 1.268 121.798 120.500 0.050 0.000 2.242 119 R HA 0.213 4.561 4.340 0.013 0.000 0.334 119 R C -1.022 175.236 176.300 -0.070 0.000 1.071 119 R CA -0.177 55.933 56.100 0.016 0.000 0.922 119 R CB 0.128 30.435 30.300 0.011 0.000 1.023 119 R HN 0.135 nan 8.270 nan 0.000 0.458 120 V N 5.074 124.910 119.914 -0.131 0.000 2.350 120 V HA 0.259 4.386 4.120 0.013 0.000 0.276 120 V C -0.070 175.908 176.094 -0.194 0.000 1.028 120 V CA -0.385 61.770 62.300 -0.242 0.000 0.860 120 V CB 1.280 32.784 31.823 -0.531 0.000 0.990 120 V HN 0.793 nan 8.190 nan 0.000 0.453 121 E N 2.835 122.940 120.200 -0.159 0.000 2.210 121 E HA 0.752 5.110 4.350 0.013 0.000 0.266 121 E C -0.230 176.313 176.600 -0.095 0.000 0.883 121 E CA -0.396 55.923 56.400 -0.135 0.000 0.761 121 E CB 2.252 31.868 29.700 -0.140 0.000 1.156 121 E HN 0.884 nan 8.360 nan 0.000 0.412 122 G N 2.183 110.943 108.800 -0.066 0.000 2.519 122 G HA2 0.070 4.038 3.960 0.013 0.000 0.292 122 G HA3 0.070 4.038 3.960 0.013 0.000 0.292 122 G C -0.351 174.536 174.900 -0.021 0.000 1.507 122 G CA -0.638 44.447 45.100 -0.026 0.000 0.806 122 G HN 0.523 nan 8.290 nan 0.000 0.523 123 R N -0.837 119.623 120.500 -0.067 0.000 2.223 123 R HA 0.267 4.615 4.340 0.013 0.000 0.198 123 R C -0.489 175.585 176.300 -0.376 0.000 0.984 123 R CA 0.417 56.370 56.100 -0.244 0.000 1.018 123 R CB 0.123 30.143 30.300 -0.466 0.000 0.945 123 R HN 0.475 nan 8.270 nan 0.000 0.479 124 Y N -0.121 120.175 120.300 -0.008 0.000 2.393 124 Y HA 0.437 4.995 4.550 0.013 0.000 0.341 124 Y C -0.638 175.255 175.900 -0.011 0.000 0.988 124 Y CA -1.113 56.971 58.100 -0.027 0.000 1.078 124 Y CB 2.350 40.773 38.460 -0.061 0.000 1.203 124 Y HN -0.335 nan 8.280 nan 0.000 0.453 125 V N 3.365 123.370 119.914 0.152 0.000 2.326 125 V HA 0.368 4.495 4.120 0.013 0.000 0.281 125 V C -0.401 175.808 176.094 0.192 0.000 1.015 125 V CA -0.606 61.788 62.300 0.156 0.000 0.823 125 V CB 1.240 33.163 31.823 0.167 0.000 1.009 125 V HN 0.851 nan 8.190 nan 0.000 0.436 126 T N 4.451 119.122 114.554 0.195 0.000 2.794 126 T HA 0.537 4.895 4.350 0.013 0.000 0.280 126 T C -0.212 174.689 174.700 0.335 0.000 0.987 126 T CA -0.382 61.851 62.100 0.221 0.000 0.993 126 T CB 1.759 70.650 68.868 0.039 0.000 0.939 126 T HN 0.288 nan 8.240 nan 0.000 0.449 127 V N 4.853 125.035 119.914 0.447 0.000 2.328 127 V HA 0.454 4.582 4.120 0.013 0.000 0.278 127 V C -0.423 175.898 176.094 0.378 0.000 1.021 127 V CA -0.771 61.761 62.300 0.386 0.000 0.838 127 V CB 1.022 33.065 31.823 0.367 0.000 0.999 127 V HN 0.647 nan 8.190 nan 0.000 0.447 128 L N 6.281 127.698 121.223 0.324 0.000 2.322 128 L HA 0.662 5.010 4.340 0.013 0.000 0.281 128 L C -0.818 176.172 176.870 0.200 0.000 1.014 128 L CA -0.446 54.566 54.840 0.287 0.000 0.815 128 L CB 1.626 43.835 42.059 0.250 0.000 1.247 128 L HN 0.567 nan 8.230 nan 0.000 0.421 129 L N 8.492 129.813 121.223 0.163 0.000 2.321 129 L HA 0.585 4.933 4.340 0.013 0.000 0.272 129 L C -2.291 174.634 176.870 0.091 0.000 1.050 129 L CA -1.966 52.933 54.840 0.099 0.000 0.893 129 L CB 0.674 42.769 42.059 0.059 0.000 1.272 129 L HN 0.475 nan 8.230 nan 0.000 0.435 130 P HA 0.442 nan 4.420 nan 0.000 0.276 130 P C -0.122 177.208 177.300 0.050 0.000 1.243 130 P CA 0.263 63.408 63.100 0.075 0.000 0.768 130 P CB 1.253 33.001 31.700 0.079 0.000 0.856 131 G N 0.982 109.809 108.800 0.045 0.000 2.337 131 G HA2 0.131 4.099 3.960 0.013 0.000 0.298 131 G HA3 0.131 4.099 3.960 0.013 0.000 0.298 131 G C 0.112 175.029 174.900 0.028 0.000 1.335 131 G CA 0.157 45.275 45.100 0.030 0.000 0.875 131 G HN 0.439 nan 8.290 nan 0.000 0.579 132 T N -0.888 113.677 114.554 0.019 0.000 2.837 132 T HA 0.101 4.459 4.350 0.013 0.000 0.242 132 T C 0.938 175.646 174.700 0.014 0.000 1.044 132 T CA 1.411 63.522 62.100 0.017 0.000 1.202 132 T CB -0.286 68.590 68.868 0.013 0.000 0.905 132 T HN 0.324 nan 8.240 nan 0.000 0.413 133 N N 2.430 121.134 118.700 0.007 0.000 3.271 133 N HA 0.149 4.897 4.740 0.013 0.000 0.303 133 N C -0.896 174.609 175.510 -0.009 0.000 1.415 133 N CA -0.103 52.948 53.050 0.001 0.000 1.159 133 N CB 0.510 38.996 38.487 -0.001 0.000 1.432 133 N HN 0.413 nan 8.380 nan 0.000 0.521 134 K N 0.499 120.895 120.400 -0.006 0.000 2.098 134 K HA 0.471 4.799 4.320 0.013 0.000 0.258 134 K C 0.002 176.579 176.600 -0.038 0.000 0.973 134 K CA -0.769 55.506 56.287 -0.020 0.000 0.898 134 K CB 2.078 34.576 32.500 -0.003 0.000 1.057 134 K HN -0.189 nan 8.250 nan 0.000 0.447 135 V N 2.651 122.518 119.914 -0.077 0.000 2.483 135 V HA 0.227 4.355 4.120 0.013 0.000 0.297 135 V C -0.913 175.081 176.094 -0.166 0.000 1.027 135 V CA -1.028 61.194 62.300 -0.130 0.000 0.855 135 V CB 1.636 33.337 31.823 -0.204 0.000 0.995 135 V HN 0.555 nan 8.190 nan 0.000 0.424 136 L N 5.206 126.345 121.223 -0.139 0.000 2.265 136 L HA 0.752 5.100 4.340 0.013 0.000 0.289 136 L C 0.001 176.751 176.870 -0.201 0.000 1.033 136 L CA 0.796 55.561 54.840 -0.124 0.000 0.814 136 L CB 1.396 43.440 42.059 -0.024 0.000 1.203 136 L HN 0.726 nan 8.230 nan 0.000 0.423 137 T N 6.578 120.982 114.554 -0.251 0.000 2.881 137 T HA 0.626 4.984 4.350 0.013 0.000 0.291 137 T C -0.764 173.819 174.700 -0.195 0.000 0.990 137 T CA -0.272 61.667 62.100 -0.267 0.000 0.976 137 T CB 0.930 69.540 68.868 -0.430 0.000 0.970 137 T HN 0.410 nan 8.240 nan 0.000 0.438 138 L N 2.243 123.347 121.223 -0.199 0.000 2.376 138 L HA 0.413 4.761 4.340 0.013 0.000 0.275 138 L C 0.814 177.564 176.870 -0.201 0.000 0.987 138 L CA -0.820 53.868 54.840 -0.254 0.000 0.828 138 L CB 1.504 43.283 42.059 -0.467 0.000 1.249 138 L HN 0.742 nan 8.230 nan 0.000 0.409 139 c N 1.168 119.687 118.600 -0.135 0.000 2.468 139 c HA 0.136 4.714 4.570 0.013 0.000 0.277 139 c C 0.874 174.890 174.090 -0.123 0.000 1.400 139 c CA 0.391 56.669 56.329 -0.084 0.000 1.770 139 c CB -0.830 41.655 42.510 -0.040 0.000 1.905 139 c HN 0.882 nan 8.230 nan 0.000 0.519 140 E N -1.659 118.437 120.200 -0.175 0.000 2.419 140 E HA 0.446 4.804 4.350 0.013 0.000 0.285 140 E C -1.860 174.616 176.600 -0.206 0.000 1.079 140 E CA -0.120 56.173 56.400 -0.177 0.000 0.864 140 E CB 1.088 30.729 29.700 -0.099 0.000 1.216 140 E HN -0.150 nan 8.360 nan 0.000 0.428 141 V N 3.496 123.279 119.914 -0.217 0.000 2.462 141 V HA 0.401 4.528 4.120 0.013 0.000 0.288 141 V C -0.762 175.302 176.094 -0.050 0.000 1.020 141 V CA -0.723 61.479 62.300 -0.163 0.000 0.857 141 V CB 1.519 33.151 31.823 -0.317 0.000 1.013 141 V HN 0.609 nan 8.190 nan 0.000 0.431 142 E N 3.147 123.337 120.200 -0.017 0.000 2.216 142 E HA 0.638 4.996 4.350 0.013 0.000 0.279 142 E C -1.042 175.535 176.600 -0.039 0.000 0.997 142 E CA -0.622 55.751 56.400 -0.046 0.000 0.817 142 E CB 2.569 32.277 29.700 0.013 0.000 1.096 142 E HN 0.430 nan 8.360 nan 0.000 0.393 143 V N 4.151 123.974 119.914 -0.151 0.000 2.407 143 V HA 0.188 4.316 4.120 0.013 0.000 0.291 143 V C -0.421 175.524 176.094 -0.250 0.000 1.018 143 V CA -0.817 61.430 62.300 -0.088 0.000 0.842 143 V CB 0.938 32.730 31.823 -0.050 0.000 0.996 143 V HN 0.666 nan 8.190 nan 0.000 0.426 144 H N 2.795 121.899 119.070 0.056 0.000 2.463 144 H HA 0.843 5.406 4.556 0.013 0.000 0.332 144 H C 0.424 175.778 175.328 0.043 0.000 1.127 144 H CA 0.462 56.559 56.048 0.082 0.000 1.238 144 H CB 2.379 32.218 29.762 0.129 0.000 1.478 144 H HN 0.923 nan 8.280 nan 0.000 0.499 145 G N 1.401 110.325 108.800 0.207 0.000 2.344 145 G HA2 0.228 4.196 3.960 0.013 0.000 0.282 145 G HA3 0.228 4.196 3.960 0.013 0.000 0.282 145 G C -2.124 173.076 174.900 0.499 0.000 1.281 145 G CA -0.705 44.492 45.100 0.162 0.000 0.877 145 G HN 0.614 nan 8.290 nan 0.000 0.494 146 Y N -1.368 119.123 120.300 0.319 0.000 2.625 146 Y HA 0.831 5.389 4.550 0.013 0.000 0.338 146 Y C 0.140 176.227 175.900 0.311 0.000 1.123 146 Y CA -1.608 56.724 58.100 0.386 0.000 1.046 146 Y CB 0.963 39.613 38.460 0.317 0.000 1.299 146 Y HN 0.606 nan 8.280 nan 0.000 0.464 147 R N 1.570 122.169 120.500 0.166 0.000 2.538 147 R HA 0.418 4.766 4.340 0.013 0.000 0.282 147 R C 0.010 176.204 176.300 -0.177 0.000 1.009 147 R CA 0.400 56.322 56.100 -0.296 0.000 1.063 147 R CB 0.406 30.578 30.300 -0.213 0.000 0.945 147 R HN 0.806 nan 8.270 nan 0.000 0.414 148 A N 5.504 128.151 122.820 -0.289 0.000 2.386 148 A HA 0.290 4.618 4.320 0.013 0.000 0.248 148 A C -2.004 175.542 177.584 -0.063 0.000 1.082 148 A CA -1.423 50.502 52.037 -0.187 0.000 0.789 148 A CB -0.062 18.814 19.000 -0.208 0.000 1.025 148 A HN 0.451 nan 8.150 nan 0.000 0.490 149 P HA 0.056 nan 4.420 nan 0.000 0.264 149 P C 0.877 178.191 177.300 0.022 0.000 1.193 149 P CA 0.631 63.778 63.100 0.078 0.000 0.763 149 P CB 0.555 32.313 31.700 0.095 0.000 0.810 150 T N -0.443 114.141 114.554 0.049 0.000 3.081 150 T HA 0.215 4.573 4.350 0.013 0.000 0.255 150 T C 1.428 176.158 174.700 0.050 0.000 1.113 150 T CA 0.593 62.708 62.100 0.025 0.000 1.082 150 T CB -0.520 68.363 68.868 0.026 0.000 0.939 150 T HN 0.595 nan 8.240 nan 0.000 0.506 151 G N 1.988 110.850 108.800 0.104 0.000 2.213 151 G HA2 -0.236 3.732 3.960 0.013 0.000 0.236 151 G HA3 -0.236 3.732 3.960 0.013 0.000 0.236 151 G C -0.108 174.936 174.900 0.239 0.000 0.991 151 G CA 0.034 45.211 45.100 0.128 0.000 0.629 151 G HN 0.951 nan 8.290 nan 0.000 0.517 152 E N 0.528 120.842 120.200 0.190 0.000 2.343 152 E HA 0.320 4.677 4.350 0.013 0.000 0.269 152 E C 0.102 176.767 176.600 0.108 0.000 1.047 152 E CA -0.578 55.921 56.400 0.164 0.000 0.874 152 E CB 0.778 30.527 29.700 0.080 0.000 1.033 152 E HN 0.338 nan 8.360 nan 0.000 0.409 153 N N 3.482 122.182 118.700 -0.001 0.000 2.406 153 N HA -0.050 4.698 4.740 0.013 0.000 0.274 153 N C 0.792 176.172 175.510 -0.217 0.000 1.249 153 N CA -0.276 52.576 53.050 -0.329 0.000 0.951 153 N CB 0.309 38.670 38.487 -0.211 0.000 1.241 153 N HN 0.566 nan 8.380 nan 0.000 0.485 154 L N 3.450 124.526 121.223 -0.246 0.000 2.261 154 L HA -0.189 4.158 4.340 0.013 0.000 0.216 154 L C 2.524 179.283 176.870 -0.186 0.000 1.114 154 L CA 0.860 55.593 54.840 -0.178 0.000 0.777 154 L CB -0.461 41.472 42.059 -0.210 0.000 0.910 154 L HN 0.649 nan 8.230 nan 0.000 0.440 155 A N 0.469 123.178 122.820 -0.186 0.000 1.978 155 A HA -0.174 4.154 4.320 0.013 0.000 0.220 155 A C 2.200 179.730 177.584 -0.090 0.000 1.170 155 A CA 1.360 53.328 52.037 -0.116 0.000 0.636 155 A CB -0.672 18.280 19.000 -0.081 0.000 0.810 155 A HN 0.423 nan 8.150 nan 0.000 0.448 156 L N -0.285 120.883 121.223 -0.091 0.000 2.353 156 L HA -0.145 4.203 4.340 0.013 0.000 0.220 156 L C 2.246 179.091 176.870 -0.042 0.000 1.133 156 L CA 1.554 56.355 54.840 -0.064 0.000 0.798 156 L CB -0.318 41.713 42.059 -0.046 0.000 0.922 156 L HN 0.568 nan 8.230 nan 0.000 0.445 157 K N -0.140 120.230 120.400 -0.050 0.000 2.373 157 K HA 0.210 4.538 4.320 0.013 0.000 0.202 157 K C 0.555 177.133 176.600 -0.037 0.000 1.025 157 K CA 0.144 56.415 56.287 -0.028 0.000 1.115 157 K CB 0.644 33.135 32.500 -0.016 0.000 0.858 157 K HN 0.083 nan 8.250 nan 0.000 0.525 158 G N 0.941 109.706 108.800 -0.058 0.000 2.601 158 G HA2 0.471 4.439 3.960 0.013 0.000 0.317 158 G HA3 0.471 4.439 3.960 0.013 0.000 0.317 158 G C -1.351 173.532 174.900 -0.028 0.000 1.246 158 G CA -0.509 44.553 45.100 -0.064 0.000 1.012 158 G HN 0.014 nan 8.290 nan 0.000 0.494 159 K N -0.836 119.542 120.400 -0.037 0.000 2.203 159 K HA 0.735 5.063 4.320 0.013 0.000 0.251 159 K C -0.324 176.232 176.600 -0.072 0.000 0.944 159 K CA -0.240 56.044 56.287 -0.005 0.000 0.829 159 K CB 1.883 34.386 32.500 0.006 0.000 1.125 159 K HN 0.688 nan 8.250 nan 0.000 0.430 160 A N 1.206 123.998 122.820 -0.048 0.000 2.365 160 A HA 0.767 5.095 4.320 0.013 0.000 0.318 160 A C -0.743 176.741 177.584 -0.167 0.000 1.091 160 A CA -0.480 51.423 52.037 -0.223 0.000 0.763 160 A CB 1.668 20.654 19.000 -0.023 0.000 1.248 160 A HN 0.567 nan 8.150 nan 0.000 0.442 161 T N 0.123 114.469 114.554 -0.348 0.000 2.816 161 T HA 0.706 5.063 4.350 0.013 0.000 0.299 161 T C -1.439 173.090 174.700 -0.285 0.000 1.230 161 T CA -0.330 61.663 62.100 -0.180 0.000 1.007 161 T CB 1.456 70.290 68.868 -0.056 0.000 1.289 161 T HN 1.058 nan 8.240 nan 0.000 0.508 162 Q N -0.061 119.572 119.800 -0.279 0.000 2.590 162 Q HA 0.511 4.859 4.340 0.013 0.000 0.295 162 Q C 0.749 176.213 176.000 -0.892 0.000 0.973 162 Q CA -0.562 54.916 55.803 -0.541 0.000 0.768 162 Q CB 0.872 29.549 28.738 -0.102 0.000 1.479 162 Q HN 0.581 nan 8.270 nan 0.000 0.419 163 S N 0.219 115.100 115.700 -1.365 0.000 2.370 163 S HA -0.071 4.407 4.470 0.013 0.000 0.226 163 S C 0.844 175.218 174.600 -0.377 0.000 1.033 163 S CA 1.165 58.742 58.200 -1.038 0.000 1.011 163 S CB -0.474 62.098 63.200 -1.046 0.000 0.852 163 S HN 0.940 nan 8.310 nan 0.000 0.457 164 S N -0.311 115.244 115.700 -0.242 0.000 2.615 164 S HA 0.676 5.154 4.470 0.013 0.000 0.269 164 S C -1.594 173.011 174.600 0.007 0.000 1.161 164 S CA -1.067 57.085 58.200 -0.080 0.000 0.817 164 S CB 1.401 64.579 63.200 -0.037 0.000 1.131 164 S HN 0.501 nan 8.310 nan 0.000 0.467 165 L N 1.599 122.852 121.223 0.051 0.000 2.349 165 L HA 0.771 5.119 4.340 0.013 0.000 0.278 165 L C -1.408 175.548 176.870 0.143 0.000 0.996 165 L CA -0.704 54.201 54.840 0.108 0.000 0.825 165 L CB 1.204 43.301 42.059 0.064 0.000 1.243 165 L HN 0.793 nan 8.230 nan 0.000 0.412 166 F N 5.496 125.476 119.950 0.050 0.000 2.385 166 F HA 0.464 5.002 4.527 0.018 0.000 0.360 166 F C 0.930 176.717 175.800 -0.021 0.000 1.122 166 F CA 0.110 58.075 58.000 -0.058 0.000 1.090 166 F CB 0.371 39.200 39.000 -0.284 0.000 1.150 166 F HN 0.926 nan 8.300 nan 0.000 0.472 167 E N 1.606 121.431 120.200 -0.626 0.000 3.360 167 E HA -0.362 3.995 4.350 0.013 0.000 0.397 167 E C 0.808 177.382 176.600 -0.043 0.000 1.549 167 E CA 2.099 58.257 56.400 -0.404 0.000 1.539 167 E CB -1.160 28.188 29.700 -0.588 0.000 1.621 167 E HN 0.671 nan 8.360 nan 0.000 0.465 168 S N 0.170 115.945 115.700 0.125 0.000 2.614 168 S HA 0.292 4.770 4.470 0.013 0.000 0.230 168 S C 0.789 175.479 174.600 0.150 0.000 0.952 168 S CA 0.141 58.401 58.200 0.100 0.000 0.949 168 S CB 0.776 63.982 63.200 0.011 0.000 0.786 168 S HN 0.609 nan 8.310 nan 0.000 0.478 169 G N 3.149 112.187 108.800 0.397 0.000 3.541 169 G HA2 0.423 4.391 3.960 0.013 0.000 0.253 169 G HA3 0.423 4.391 3.960 0.013 0.000 0.253 169 G C 0.349 175.422 174.900 0.289 0.000 1.017 169 G CA -0.866 44.500 45.100 0.444 0.000 1.832 169 G HN 0.776 nan 8.290 nan 0.000 0.649 170 I N -1.679 119.005 120.570 0.190 0.000 2.813 170 I HA 0.384 4.562 4.170 0.013 0.000 0.287 170 I C 1.527 177.800 176.117 0.260 0.000 1.196 170 I CA -0.379 61.033 61.300 0.187 0.000 1.421 170 I CB 0.668 38.750 38.000 0.137 0.000 1.365 170 I HN 0.144 nan 8.210 nan 0.000 0.591 171 A N 4.896 127.888 122.820 0.287 0.000 1.927 171 A HA -0.277 4.050 4.320 0.013 0.000 0.220 171 A C 2.112 180.008 177.584 0.521 0.000 1.185 171 A CA 2.132 54.443 52.037 0.457 0.000 0.639 171 A CB -1.234 17.914 19.000 0.246 0.000 0.820 171 A HN 1.000 nan 8.150 nan 0.000 0.451 172 Y N 1.647 122.078 120.300 0.217 0.000 2.132 172 Y HA -0.343 4.215 4.550 0.013 0.000 0.280 172 Y C 2.027 178.025 175.900 0.162 0.000 1.193 172 Y CA 2.347 60.547 58.100 0.167 0.000 1.157 172 Y CB -0.407 38.104 38.460 0.084 0.000 0.966 172 Y HN 0.390 nan 8.280 nan 0.000 0.511 173 N N 0.265 119.106 118.700 0.235 0.000 2.334 173 N HA -0.193 4.555 4.740 0.013 0.000 0.187 173 N C 1.651 177.146 175.510 -0.027 0.000 1.016 173 N CA 1.275 54.373 53.050 0.080 0.000 0.879 173 N CB -0.589 37.944 38.487 0.075 0.000 0.965 173 N HN 0.570 nan 8.380 nan 0.000 0.438 174 A N 0.246 123.065 122.820 -0.002 0.000 2.169 174 A HA 0.116 4.444 4.320 0.013 0.000 0.212 174 A C 1.441 178.988 177.584 -0.061 0.000 1.153 174 A CA 0.261 52.221 52.037 -0.128 0.000 0.756 174 A CB -0.280 18.427 19.000 -0.489 0.000 0.813 174 A HN 0.412 nan 8.150 nan 0.000 0.471 175 I N -3.364 117.174 120.570 -0.053 0.000 3.491 175 I HA 0.271 4.449 4.170 0.013 0.000 0.332 175 I C 0.060 176.002 176.117 -0.291 0.000 1.565 175 I CA -0.135 61.102 61.300 -0.105 0.000 1.050 175 I CB 0.551 38.544 38.000 -0.011 0.000 1.348 175 I HN 0.060 nan 8.210 nan 0.000 0.506 176 D N 1.113 121.332 120.400 -0.301 0.000 2.325 176 D HA 0.103 4.751 4.640 0.013 0.000 0.225 176 D C 1.416 177.648 176.300 -0.113 0.000 1.096 176 D CA 0.328 54.152 54.000 -0.293 0.000 0.844 176 D CB 0.220 40.904 40.800 -0.193 0.000 0.925 176 D HN 0.525 nan 8.370 nan 0.000 0.513 177 G N 0.760 109.506 108.800 -0.091 0.000 2.198 177 G HA2 -0.323 3.645 3.960 0.013 0.000 0.260 177 G HA3 -0.323 3.645 3.960 0.013 0.000 0.260 177 G C -0.119 174.768 174.900 -0.021 0.000 1.025 177 G CA 0.234 45.309 45.100 -0.041 0.000 0.769 177 G HN 0.663 nan 8.290 nan 0.000 0.507 178 N N -0.524 118.159 118.700 -0.028 0.000 2.480 178 N HA 0.424 5.172 4.740 0.013 0.000 0.289 178 N C 0.674 176.173 175.510 -0.018 0.000 1.073 178 N CA -0.640 52.400 53.050 -0.016 0.000 0.885 178 N CB 1.141 39.618 38.487 -0.015 0.000 1.421 178 N HN 0.189 nan 8.380 nan 0.000 0.503 179 Q N 1.407 121.203 119.800 -0.007 0.000 2.365 179 Q HA 0.313 4.661 4.340 0.013 0.000 0.203 179 Q C 0.117 176.116 176.000 -0.002 0.000 0.929 179 Q CA -0.209 55.592 55.803 -0.004 0.000 0.948 179 Q CB 0.324 29.067 28.738 0.008 0.000 1.043 179 Q HN 0.686 nan 8.270 nan 0.000 0.505 180 A N 2.164 124.982 122.820 -0.005 0.000 2.580 180 A HA -0.074 4.254 4.320 0.013 0.000 0.244 180 A C 0.507 178.096 177.584 0.009 0.000 1.045 180 A CA 0.209 52.246 52.037 0.001 0.000 0.761 180 A CB -0.035 18.960 19.000 -0.008 0.000 0.962 180 A HN 0.541 nan 8.150 nan 0.000 0.512 181 N N 1.707 120.422 118.700 0.025 0.000 2.230 181 N HA 0.012 4.760 4.740 0.013 0.000 0.202 181 N C -0.146 175.412 175.510 0.081 0.000 1.119 181 N CA -0.205 52.871 53.050 0.044 0.000 0.851 181 N CB 0.258 38.767 38.487 0.037 0.000 0.990 181 N HN 0.559 nan 8.380 nan 0.000 0.497 182 N N 0.322 119.070 118.700 0.080 0.000 2.408 182 N HA -0.014 4.734 4.740 0.013 0.000 0.280 182 N C 0.271 175.875 175.510 0.156 0.000 1.002 182 N CA -0.563 52.563 53.050 0.128 0.000 0.907 182 N CB 0.798 39.343 38.487 0.096 0.000 1.161 182 N HN 0.251 nan 8.380 nan 0.000 0.488 183 W N 4.337 125.667 121.300 0.050 0.000 2.290 183 W HA -0.210 4.459 4.660 0.014 0.000 0.311 183 W C 0.646 177.196 176.519 0.052 0.000 1.238 183 W CA 1.298 58.678 57.345 0.057 0.000 1.255 183 W CB 0.261 29.765 29.460 0.075 0.000 1.145 183 W HN 0.631 nan 8.180 nan 0.000 0.506 184 E N 0.093 120.356 120.200 0.105 0.000 2.510 184 E HA -0.157 4.201 4.350 0.013 0.000 0.202 184 E C 1.640 178.195 176.600 -0.075 0.000 1.072 184 E CA 1.062 57.464 56.400 0.003 0.000 0.883 184 E CB -0.649 29.103 29.700 0.086 0.000 0.818 184 E HN 0.519 nan 8.360 nan 0.000 0.548 185 M N -0.471 119.076 119.600 -0.089 0.000 2.493 185 M HA 0.261 4.748 4.480 0.013 0.000 0.244 185 M C 0.617 176.836 176.300 -0.135 0.000 1.182 185 M CA -0.107 55.145 55.300 -0.080 0.000 0.981 185 M CB 0.280 32.859 32.600 -0.035 0.000 1.551 185 M HN -0.031 nan 8.290 nan 0.000 0.476 186 A N 0.752 123.420 122.820 -0.253 0.000 2.665 186 A HA -0.212 4.116 4.320 0.013 0.000 0.301 186 A C 1.154 178.617 177.584 -0.202 0.000 1.509 186 A CA 1.234 53.094 52.037 -0.295 0.000 0.789 186 A CB -1.871 17.016 19.000 -0.188 0.000 1.024 186 A HN 0.536 nan 8.150 nan 0.000 0.460 187 S N -2.310 113.277 115.700 -0.188 0.000 2.937 187 S HA 0.408 4.886 4.470 0.013 0.000 0.252 187 S C 0.140 174.694 174.600 -0.077 0.000 1.022 187 S CA 0.479 58.620 58.200 -0.097 0.000 1.079 187 S CB -0.156 63.010 63.200 -0.057 0.000 1.035 187 S HN 0.930 nan 8.310 nan 0.000 0.594 188 c N 2.138 120.673 118.600 -0.107 0.000 2.529 188 c HA 0.812 5.390 4.570 0.013 0.000 0.329 188 c C 0.866 175.010 174.090 0.089 0.000 1.194 188 c CA -0.740 55.595 56.329 0.011 0.000 1.779 188 c CB 1.125 43.722 42.510 0.146 0.000 2.322 188 c HN 0.655 nan 8.230 nan 0.000 0.500 189 T N -1.098 113.524 114.554 0.114 0.000 2.862 189 T HA 0.575 4.933 4.350 0.013 0.000 0.276 189 T C -0.761 174.150 174.700 0.352 0.000 0.974 189 T CA -0.087 62.135 62.100 0.203 0.000 0.966 189 T CB 1.006 69.928 68.868 0.090 0.000 1.072 189 T HN 0.838 nan 8.240 nan 0.000 0.538 190 H N 0.411 119.649 119.070 0.279 0.000 3.212 190 H HA 0.306 4.871 4.556 0.015 0.000 0.306 190 H C -0.470 175.007 175.328 0.248 0.000 1.198 190 H CA -0.332 55.864 56.048 0.247 0.000 1.532 190 H CB 1.195 31.183 29.762 0.377 0.000 2.133 190 H HN 1.128 nan 8.280 nan 0.000 0.395 191 T N 1.085 115.893 114.554 0.424 0.000 2.849 191 T HA 0.556 4.914 4.350 0.013 0.000 0.276 191 T C 0.480 175.413 174.700 0.388 0.000 0.971 191 T CA -0.936 61.336 62.100 0.286 0.000 0.949 191 T CB 1.854 70.786 68.868 0.106 0.000 1.093 191 T HN 0.376 nan 8.240 nan 0.000 0.545 192 K N 0.672 121.209 120.400 0.228 0.000 2.090 192 K HA 0.206 4.533 4.320 0.013 0.000 0.250 192 K C 0.367 176.900 176.600 -0.111 0.000 1.004 192 K CA -0.557 55.851 56.287 0.201 0.000 0.919 192 K CB 0.445 33.023 32.500 0.129 0.000 1.045 192 K HN 0.698 nan 8.250 nan 0.000 0.471 193 N N 1.554 119.937 118.700 -0.528 0.000 2.416 193 N HA -0.024 4.724 4.740 0.013 0.000 0.271 193 N C -1.031 174.276 175.510 -0.339 0.000 1.245 193 N CA 0.067 52.604 53.050 -0.855 0.000 0.940 193 N CB 0.317 38.132 38.487 -1.120 0.000 1.175 193 N HN 0.531 nan 8.380 nan 0.000 0.483 194 T N 0.460 114.879 114.554 -0.225 0.000 2.787 194 T HA 0.301 4.658 4.350 0.013 0.000 0.297 194 T C -0.218 174.446 174.700 -0.060 0.000 1.221 194 T CA -1.029 61.007 62.100 -0.107 0.000 1.006 194 T CB 1.107 69.941 68.868 -0.056 0.000 1.328 194 T HN 0.111 nan 8.240 nan 0.000 0.509 195 M N 2.388 121.977 119.600 -0.019 0.000 2.228 195 M HA 0.202 4.690 4.480 0.013 0.000 0.351 195 M C -0.089 176.244 176.300 0.056 0.000 1.233 195 M CA 0.753 56.060 55.300 0.011 0.000 1.129 195 M CB -0.425 32.186 32.600 0.018 0.000 1.604 195 M HN 0.901 nan 8.290 nan 0.000 0.457 196 D N 2.016 122.458 120.400 0.070 0.000 2.697 196 D HA -0.134 4.514 4.640 0.013 0.000 0.235 196 D C -2.238 174.192 176.300 0.217 0.000 1.167 196 D CA 0.326 54.404 54.000 0.131 0.000 0.656 196 D CB -1.174 39.707 40.800 0.135 0.000 1.025 196 D HN 0.367 nan 8.370 nan 0.000 0.419 197 P HA 0.173 nan 4.420 nan 0.000 0.272 197 P C 0.303 177.740 177.300 0.229 0.000 1.223 197 P CA -0.126 63.029 63.100 0.092 0.000 0.784 197 P CB 0.622 32.337 31.700 0.025 0.000 0.923 198 W N 0.838 122.195 121.300 0.096 0.000 3.066 198 W HA 0.538 5.204 4.660 0.009 0.000 0.330 198 W C -2.714 173.941 176.519 0.225 0.000 1.253 198 W CA -0.952 56.471 57.345 0.131 0.000 1.187 198 W CB 0.681 30.185 29.460 0.074 0.000 1.434 198 W HN 0.540 nan 8.180 nan 0.000 0.572 199 W N 3.572 125.076 121.300 0.339 0.000 3.129 199 W HA 0.644 5.312 4.660 0.015 0.000 0.333 199 W C -1.251 175.477 176.519 0.348 0.000 1.141 199 W CA -0.983 56.489 57.345 0.212 0.000 1.224 199 W CB 1.680 31.194 29.460 0.090 0.000 1.393 199 W HN 0.635 nan 8.180 nan 0.000 0.499 200 R N 5.385 125.721 120.500 -0.273 0.000 2.707 200 R HA 0.800 5.148 4.340 0.013 0.000 0.272 200 R C -1.435 174.385 176.300 -0.800 0.000 1.011 200 R CA -1.068 54.829 56.100 -0.339 0.000 0.893 200 R CB 1.958 32.277 30.300 0.030 0.000 1.233 200 R HN 0.659 nan 8.270 nan 0.000 0.464 201 M N 0.877 120.144 119.600 -0.556 0.000 2.535 201 M HA 0.562 5.050 4.480 0.013 0.000 0.314 201 M C -1.491 174.731 176.300 -0.130 0.000 1.153 201 M CA -0.675 54.380 55.300 -0.408 0.000 0.924 201 M CB 2.459 34.858 32.600 -0.336 0.000 1.710 201 M HN 0.601 nan 8.290 nan 0.000 0.451 202 D N 2.646 122.976 120.400 -0.116 0.000 2.278 202 D HA 0.426 5.073 4.640 0.013 0.000 0.245 202 D C -0.574 175.606 176.300 -0.200 0.000 1.052 202 D CA -0.423 53.472 54.000 -0.175 0.000 0.834 202 D CB 1.812 42.564 40.800 -0.080 0.000 1.194 202 D HN 0.885 nan 8.370 nan 0.000 0.481 203 L N 2.613 123.675 121.223 -0.268 0.000 2.818 203 L HA 0.149 4.496 4.340 0.013 0.000 0.243 203 L C 1.390 178.199 176.870 -0.102 0.000 1.185 203 L CA -0.214 54.496 54.840 -0.216 0.000 0.988 203 L CB -0.087 41.748 42.059 -0.372 0.000 1.292 203 L HN 0.471 nan 8.230 nan 0.000 0.519 204 S N -0.189 115.427 115.700 -0.140 0.000 1.799 204 S HA -0.269 4.209 4.470 0.013 0.000 0.230 204 S C 0.421 174.980 174.600 -0.068 0.000 0.932 204 S CA 2.230 60.382 58.200 -0.079 0.000 1.516 204 S CB -0.424 62.768 63.200 -0.013 0.000 1.962 204 S HN 0.776 nan 8.310 nan 0.000 0.542 205 Q N -0.344 119.450 119.800 -0.010 0.000 2.565 205 Q HA 0.650 4.997 4.340 0.013 0.000 0.294 205 Q C -0.937 175.089 176.000 0.045 0.000 1.005 205 Q CA -0.862 54.938 55.803 -0.006 0.000 0.771 205 Q CB 1.043 29.780 28.738 -0.001 0.000 1.486 205 Q HN 0.157 nan 8.270 nan 0.000 0.422 206 T N 1.707 116.244 114.554 -0.028 0.000 2.946 206 T HA 0.112 4.469 4.350 0.013 0.000 0.312 206 T C -0.516 174.091 174.700 -0.155 0.000 1.066 206 T CA 0.379 62.439 62.100 -0.068 0.000 1.138 206 T CB -0.087 68.710 68.868 -0.117 0.000 1.014 206 T HN 0.351 nan 8.240 nan 0.000 0.544 207 H N 1.060 120.026 119.070 -0.173 0.000 2.895 207 H HA 0.348 4.912 4.556 0.013 0.000 0.373 207 H C -0.160 175.055 175.328 -0.188 0.000 1.174 207 H CA -0.971 54.985 56.048 -0.152 0.000 1.144 207 H CB 1.717 31.424 29.762 -0.092 0.000 1.793 207 H HN 0.265 nan 8.280 nan 0.000 0.551 208 R N 2.167 122.621 120.500 -0.076 0.000 2.230 208 R HA 0.237 4.585 4.340 0.013 0.000 0.337 208 R C -0.824 175.337 176.300 -0.231 0.000 1.063 208 R CA -0.555 55.415 56.100 -0.218 0.000 0.935 208 R CB 0.671 30.829 30.300 -0.235 0.000 1.121 208 R HN 0.246 nan 8.270 nan 0.000 0.486 209 V N 5.268 125.039 119.914 -0.238 0.000 2.461 209 V HA 0.163 4.290 4.120 0.013 0.000 0.275 209 V C 0.850 176.764 176.094 -0.301 0.000 1.047 209 V CA 0.078 62.291 62.300 -0.144 0.000 0.955 209 V CB 0.783 32.579 31.823 -0.046 0.000 0.988 209 V HN 0.656 nan 8.190 nan 0.000 0.471 210 F N 1.814 121.845 119.950 0.134 0.000 2.678 210 F HA 0.218 4.753 4.527 0.012 0.000 0.291 210 F C 1.191 177.075 175.800 0.139 0.000 1.123 210 F CA 0.515 58.591 58.000 0.127 0.000 1.395 210 F CB 0.676 39.750 39.000 0.123 0.000 1.121 210 F HN 0.647 nan 8.300 nan 0.000 0.592 211 S N -0.983 114.907 115.700 0.316 0.000 2.567 211 S HA 0.713 5.191 4.470 0.013 0.000 0.270 211 S C -1.480 173.312 174.600 0.320 0.000 1.152 211 S CA -0.869 57.508 58.200 0.294 0.000 0.835 211 S CB 1.784 65.143 63.200 0.264 0.000 1.115 211 S HN -0.224 nan 8.310 nan 0.000 0.459 212 V N 1.363 121.468 119.914 0.319 0.000 2.760 212 V HA 0.660 4.788 4.120 0.013 0.000 0.309 212 V C -0.716 175.603 176.094 0.375 0.000 1.077 212 V CA -0.630 61.843 62.300 0.288 0.000 0.910 212 V CB 2.005 33.927 31.823 0.165 0.000 1.008 212 V HN 1.006 nan 8.190 nan 0.000 0.424 213 K N 3.398 123.988 120.400 0.316 0.000 2.450 213 K HA 0.759 5.087 4.320 0.013 0.000 0.257 213 K C -1.622 175.094 176.600 0.193 0.000 0.953 213 K CA -0.416 56.036 56.287 0.274 0.000 0.844 213 K CB 1.910 34.568 32.500 0.264 0.000 1.103 213 K HN 0.509 nan 8.250 nan 0.000 0.429 214 V N 3.185 123.229 119.914 0.216 0.000 2.459 214 V HA 0.339 4.466 4.120 0.013 0.000 0.295 214 V C -0.235 175.906 176.094 0.077 0.000 1.029 214 V CA -0.722 61.649 62.300 0.118 0.000 0.874 214 V CB 1.761 33.672 31.823 0.146 0.000 0.985 214 V HN 0.790 nan 8.190 nan 0.000 0.438 215 T N 4.250 118.816 114.554 0.019 0.000 2.794 215 T HA 0.377 4.735 4.350 0.013 0.000 0.280 215 T C -0.134 174.565 174.700 -0.003 0.000 0.987 215 T CA -0.341 61.766 62.100 0.012 0.000 0.993 215 T CB 1.175 70.045 68.868 0.002 0.000 0.939 215 T HN 0.672 nan 8.240 nan 0.000 0.449 216 N N 1.446 120.153 118.700 0.011 0.000 2.477 216 N HA 0.334 5.082 4.740 0.013 0.000 0.284 216 N C -0.140 175.383 175.510 0.022 0.000 1.182 216 N CA -0.998 52.059 53.050 0.010 0.000 0.949 216 N CB 1.112 39.612 38.487 0.022 0.000 1.204 216 N HN 0.469 nan 8.380 nan 0.000 0.526 217 R N 0.097 120.617 120.500 0.032 0.000 2.694 217 R HA 0.014 4.362 4.340 0.013 0.000 0.268 217 R C 0.402 176.744 176.300 0.069 0.000 1.061 217 R CA -0.188 55.953 56.100 0.069 0.000 1.133 217 R CB 0.366 30.719 30.300 0.087 0.000 1.020 217 R HN 0.746 nan 8.270 nan 0.000 0.475 218 D N 0.475 120.923 120.400 0.080 0.000 2.371 218 D HA -0.025 4.623 4.640 0.013 0.000 0.221 218 D C -0.477 175.850 176.300 0.045 0.000 0.986 218 D CA 0.409 54.442 54.000 0.054 0.000 0.899 218 D CB 0.314 41.146 40.800 0.052 0.000 0.902 218 D HN 0.201 nan 8.370 nan 0.000 0.530 219 S N -1.108 114.651 115.700 0.098 0.000 2.599 219 S HA 0.472 4.950 4.470 0.013 0.000 0.287 219 S C -0.669 174.055 174.600 0.207 0.000 1.105 219 S CA -0.896 57.337 58.200 0.056 0.000 0.899 219 S CB 1.060 64.338 63.200 0.130 0.000 1.100 219 S HN 0.113 nan 8.310 nan 0.000 0.482 220 F N 0.091 120.009 119.950 -0.054 0.000 3.067 220 F HA -0.220 4.313 4.527 0.009 0.000 0.279 220 F C 1.055 176.820 175.800 -0.058 0.000 0.945 220 F CA 0.512 58.470 58.000 -0.069 0.000 0.948 220 F CB -2.324 36.603 39.000 -0.122 0.000 0.898 220 F HN 0.604 nan 8.300 nan 0.000 0.746 221 E N 0.291 120.534 120.200 0.073 0.000 2.160 221 E HA -0.199 4.159 4.350 0.013 0.000 0.195 221 E C 1.654 178.281 176.600 0.045 0.000 0.991 221 E CA 1.733 58.162 56.400 0.048 0.000 0.810 221 E CB -0.241 29.472 29.700 0.021 0.000 0.742 221 E HN 0.559 nan 8.360 nan 0.000 0.466 222 K N 0.660 121.087 120.400 0.045 0.000 2.360 222 K HA 0.005 4.333 4.320 0.013 0.000 0.201 222 K C 1.978 178.608 176.600 0.050 0.000 1.046 222 K CA 0.646 56.958 56.287 0.042 0.000 0.945 222 K CB -0.107 32.413 32.500 0.034 0.000 0.750 222 K HN 0.081 nan 8.250 nan 0.000 0.464 223 R N 0.500 121.038 120.500 0.062 0.000 2.159 223 R HA -0.121 4.226 4.340 0.013 0.000 0.237 223 R C 2.111 178.431 176.300 0.034 0.000 1.131 223 R CA 0.983 57.115 56.100 0.054 0.000 0.982 223 R CB -0.308 30.016 30.300 0.040 0.000 0.868 223 R HN 0.143 nan 8.270 nan 0.000 0.453 224 I N 1.397 121.984 120.570 0.028 0.000 2.928 224 I HA -0.078 4.100 4.170 0.013 0.000 0.266 224 I C -0.387 175.752 176.117 0.038 0.000 1.234 224 I CA 0.303 61.618 61.300 0.025 0.000 1.483 224 I CB -0.237 37.776 38.000 0.022 0.000 1.097 224 I HN -0.026 nan 8.210 nan 0.000 0.455 225 N N 2.009 120.734 118.700 0.040 0.000 2.294 225 N HA 0.202 4.950 4.740 0.013 0.000 0.263 225 N C 1.207 176.741 175.510 0.040 0.000 1.281 225 N CA 1.250 54.325 53.050 0.042 0.000 0.846 225 N CB 0.011 38.520 38.487 0.037 0.000 1.061 225 N HN 0.443 nan 8.380 nan 0.000 0.478 226 G N -0.093 108.732 108.800 0.042 0.000 2.199 226 G HA2 -0.242 3.726 3.960 0.013 0.000 0.254 226 G HA3 -0.242 3.726 3.960 0.013 0.000 0.254 226 G C 0.325 175.246 174.900 0.034 0.000 0.982 226 G CA 0.220 45.342 45.100 0.037 0.000 0.632 226 G HN 0.953 nan 8.290 nan 0.000 0.529 227 A N 0.287 123.128 122.820 0.035 0.000 2.531 227 A HA 0.527 4.855 4.320 0.013 0.000 0.236 227 A C 0.462 178.050 177.584 0.007 0.000 1.062 227 A CA 0.825 52.880 52.037 0.031 0.000 0.760 227 A CB 0.180 19.196 19.000 0.028 0.000 0.995 227 A HN 0.573 nan 8.150 nan 0.000 0.501 228 E N 0.919 121.126 120.200 0.012 0.000 2.202 228 E HA 0.545 4.903 4.350 0.013 0.000 0.272 228 E C -1.107 175.474 176.600 -0.032 0.000 0.951 228 E CA -0.476 55.914 56.400 -0.016 0.000 0.813 228 E CB 1.890 31.593 29.700 0.005 0.000 1.151 228 E HN 0.577 nan 8.360 nan 0.000 0.398 229 I N 2.706 123.222 120.570 -0.089 0.000 2.354 229 I HA 0.338 4.516 4.170 0.013 0.000 0.286 229 I C -0.128 175.963 176.117 -0.043 0.000 1.007 229 I CA -0.431 60.815 61.300 -0.090 0.000 1.167 229 I CB 0.958 38.817 38.000 -0.236 0.000 1.320 229 I HN 0.262 nan 8.210 nan 0.000 0.458 230 R N 6.347 126.849 120.500 0.004 0.000 2.778 230 R HA 0.811 5.159 4.340 0.013 0.000 0.277 230 R C -1.084 175.229 176.300 0.022 0.000 0.977 230 R CA -0.816 55.288 56.100 0.007 0.000 0.950 230 R CB 2.700 33.005 30.300 0.008 0.000 1.165 230 R HN 0.497 nan 8.270 nan 0.000 0.474 231 I N 0.839 121.419 120.570 0.016 0.000 2.534 231 I HA 0.647 4.825 4.170 0.013 0.000 0.288 231 I C -0.003 176.132 176.117 0.029 0.000 1.077 231 I CA -0.517 60.798 61.300 0.025 0.000 1.051 231 I CB 2.394 40.395 38.000 0.002 0.000 1.234 231 I HN 0.825 nan 8.210 nan 0.000 0.425 232 G N 3.598 112.437 108.800 0.065 0.000 2.430 232 G HA2 0.253 4.221 3.960 0.013 0.000 0.300 232 G HA3 0.253 4.221 3.960 0.013 0.000 0.300 232 G C -1.063 173.933 174.900 0.160 0.000 1.330 232 G CA -0.364 44.779 45.100 0.072 0.000 0.813 232 G HN 0.446 nan 8.290 nan 0.000 0.487 233 D N -0.318 120.165 120.400 0.138 0.000 2.433 233 D HA 0.217 4.864 4.640 0.013 0.000 0.211 233 D C 0.721 177.145 176.300 0.207 0.000 1.114 233 D CA 0.341 54.469 54.000 0.213 0.000 0.837 233 D CB 1.261 42.124 40.800 0.106 0.000 0.984 233 D HN 0.255 nan 8.370 nan 0.000 0.505 234 S N 0.379 116.119 115.700 0.066 0.000 2.525 234 S HA 0.397 4.875 4.470 0.013 0.000 0.290 234 S C 0.748 175.205 174.600 -0.239 0.000 1.152 234 S CA -0.546 57.625 58.200 -0.050 0.000 1.072 234 S CB 0.963 64.142 63.200 -0.035 0.000 1.027 234 S HN 0.050 nan 8.310 nan 0.000 0.500 235 L N 2.604 123.651 121.223 -0.293 0.000 2.667 235 L HA 0.273 4.621 4.340 0.013 0.000 0.232 235 L C -0.059 176.604 176.870 -0.345 0.000 1.138 235 L CA -0.161 54.420 54.840 -0.431 0.000 0.921 235 L CB 0.030 41.838 42.059 -0.419 0.000 1.180 235 L HN 0.573 nan 8.230 nan 0.000 0.487 236 D N 1.825 122.065 120.400 -0.267 0.000 2.488 236 D HA -0.121 4.527 4.640 0.013 0.000 0.238 236 D C 0.759 176.753 176.300 -0.510 0.000 1.138 236 D CA 0.618 54.449 54.000 -0.282 0.000 0.873 236 D CB 0.394 41.101 40.800 -0.154 0.000 1.183 236 D HN 0.198 nan 8.370 nan 0.000 0.458 237 N N 2.596 120.987 118.700 -0.515 0.000 2.735 237 N HA -0.280 4.468 4.740 0.013 0.000 0.248 237 N C -0.579 174.555 175.510 -0.627 0.000 1.083 237 N CA 0.364 53.045 53.050 -0.614 0.000 0.703 237 N CB -0.633 37.192 38.487 -1.105 0.000 1.005 237 N HN 0.483 nan 8.380 nan 0.000 0.550 238 N N -2.077 116.280 118.700 -0.571 0.000 2.828 238 N HA -0.207 4.541 4.740 0.013 0.000 0.248 238 N C 0.892 175.937 175.510 -0.775 0.000 1.044 238 N CA 1.789 54.382 53.050 -0.760 0.000 0.851 238 N CB -1.618 36.100 38.487 -1.281 0.000 1.136 238 N HN 0.973 nan 8.380 nan 0.000 0.572 239 G N -0.316 108.133 108.800 -0.585 0.000 2.157 239 G HA2 -0.300 3.668 3.960 0.013 0.000 0.239 239 G HA3 -0.300 3.668 3.960 0.013 0.000 0.239 239 G C 0.481 175.192 174.900 -0.315 0.000 0.982 239 G CA 0.336 45.167 45.100 -0.448 0.000 0.650 239 G HN 0.443 nan 8.290 nan 0.000 0.527 240 N N 0.205 118.680 118.700 -0.375 0.000 2.434 240 N HA 0.086 4.834 4.740 0.013 0.000 0.196 240 N C 0.969 176.512 175.510 0.054 0.000 1.183 240 N CA 0.549 53.486 53.050 -0.187 0.000 0.849 240 N CB -0.037 38.303 38.487 -0.246 0.000 0.992 240 N HN 0.479 nan 8.380 nan 0.000 0.460 241 H N -0.230 118.754 119.070 -0.143 0.000 2.750 241 H HA 0.230 4.793 4.556 0.012 0.000 0.263 241 H C 0.288 175.572 175.328 -0.073 0.000 0.964 241 H CA -0.348 55.642 56.048 -0.098 0.000 1.205 241 H CB 0.233 29.935 29.762 -0.100 0.000 1.454 241 H HN 0.088 nan 8.280 nan 0.000 0.503 242 N N 2.436 121.164 118.700 0.047 0.000 2.374 242 N HA 0.007 4.755 4.740 0.013 0.000 0.241 242 N C -2.399 173.117 175.510 0.011 0.000 1.262 242 N CA -0.956 52.106 53.050 0.019 0.000 0.880 242 N CB -0.023 38.470 38.487 0.010 0.000 1.105 242 N HN 0.032 nan 8.380 nan 0.000 0.438 243 P HA -0.074 nan 4.420 nan 0.000 0.260 243 P C 0.066 177.364 177.300 -0.004 0.000 1.172 243 P CA 0.440 63.538 63.100 -0.003 0.000 0.760 243 P CB 0.396 32.094 31.700 -0.004 0.000 0.773 244 R N 3.907 124.403 120.500 -0.007 0.000 2.298 244 R HA 0.116 4.463 4.340 0.013 0.000 0.310 244 R C 1.026 177.318 176.300 -0.013 0.000 1.068 244 R CA -0.186 55.907 56.100 -0.012 0.000 0.957 244 R CB 0.190 30.483 30.300 -0.011 0.000 1.003 244 R HN 0.600 nan 8.270 nan 0.000 0.454 245 c N 3.386 121.970 118.600 -0.027 0.000 2.492 245 c HA 0.464 5.042 4.570 0.013 0.000 0.279 245 c C 0.694 174.775 174.090 -0.014 0.000 1.335 245 c CA 0.839 57.158 56.329 -0.017 0.000 1.734 245 c CB -0.554 41.940 42.510 -0.027 0.000 2.027 245 c HN 0.839 nan 8.230 nan 0.000 0.496 246 A N -0.883 121.896 122.820 -0.069 0.000 2.540 246 A HA 0.589 4.917 4.320 0.013 0.000 0.291 246 A C -1.743 175.792 177.584 -0.081 0.000 1.083 246 A CA -0.201 51.810 52.037 -0.044 0.000 0.650 246 A CB 0.534 19.532 19.000 -0.003 0.000 1.292 246 A HN 0.321 nan 8.150 nan 0.000 0.435 247 V N 1.450 121.364 119.914 -0.001 0.000 2.378 247 V HA 0.336 4.464 4.120 0.013 0.000 0.288 247 V C -0.266 175.872 176.094 0.072 0.000 1.016 247 V CA -0.146 62.159 62.300 0.010 0.000 0.840 247 V CB 1.294 33.138 31.823 0.034 0.000 0.994 247 V HN 0.629 nan 8.190 nan 0.000 0.431 248 I N 5.088 125.681 120.570 0.038 0.000 2.455 248 I HA 0.016 4.194 4.170 0.013 0.000 0.303 248 I C 1.949 178.137 176.117 0.118 0.000 1.180 248 I CA 0.154 61.544 61.300 0.150 0.000 1.469 248 I CB 0.243 38.307 38.000 0.107 0.000 1.480 248 I HN 0.836 nan 8.210 nan 0.000 0.669 249 T N 0.795 115.423 114.554 0.123 0.000 2.849 249 T HA -0.090 4.268 4.350 0.013 0.000 0.270 249 T C 0.734 175.476 174.700 0.070 0.000 1.066 249 T CA 0.910 63.058 62.100 0.080 0.000 1.130 249 T CB -0.076 68.834 68.868 0.071 0.000 0.864 249 T HN 0.665 nan 8.240 nan 0.000 0.481 250 S N -0.599 115.152 115.700 0.085 0.000 2.686 250 S HA 0.530 5.008 4.470 0.013 0.000 0.273 250 S C -2.040 172.601 174.600 0.068 0.000 1.060 250 S CA -1.300 56.938 58.200 0.064 0.000 0.845 250 S CB 0.408 63.633 63.200 0.041 0.000 1.086 250 S HN 0.353 nan 8.310 nan 0.000 0.461 251 I N 1.622 122.223 120.570 0.051 0.000 2.560 251 I HA 0.369 4.547 4.170 0.013 0.000 0.283 251 I C -2.719 173.412 176.117 0.022 0.000 1.115 251 I CA -1.984 59.341 61.300 0.040 0.000 1.066 251 I CB 2.398 40.433 38.000 0.058 0.000 1.221 251 I HN 0.460 nan 8.210 nan 0.000 0.450 252 P HA -0.063 nan 4.420 nan 0.000 0.266 252 P C -0.074 177.229 177.300 0.005 0.000 1.186 252 P CA -0.029 63.073 63.100 0.002 0.000 0.767 252 P CB 0.534 32.231 31.700 -0.005 0.000 0.820 253 A N 3.462 126.283 122.820 0.001 0.000 2.572 253 A HA 0.300 4.628 4.320 0.013 0.000 0.256 253 A C 1.687 179.277 177.584 0.009 0.000 1.041 253 A CA 0.848 52.888 52.037 0.004 0.000 0.790 253 A CB -1.655 17.340 19.000 -0.008 0.000 0.947 253 A HN 0.933 nan 8.150 nan 0.000 0.518 254 G N 1.151 109.962 108.800 0.018 0.000 2.189 254 G HA2 0.071 4.039 3.960 0.013 0.000 0.267 254 G HA3 0.071 4.039 3.960 0.013 0.000 0.267 254 G C 0.677 175.584 174.900 0.011 0.000 0.975 254 G CA 0.879 45.990 45.100 0.018 0.000 0.644 254 G HN 2.228 nan 8.290 nan 0.000 0.537 255 A N -0.469 122.355 122.820 0.007 0.000 2.272 255 A HA 0.801 5.129 4.320 0.013 0.000 0.275 255 A C 0.586 178.173 177.584 0.005 0.000 1.096 255 A CA 0.794 52.831 52.037 0.001 0.000 0.822 255 A CB 0.799 19.795 19.000 -0.007 0.000 1.088 255 A HN 1.029 nan 8.150 nan 0.000 0.495 256 S N -0.321 115.378 115.700 -0.002 0.000 2.502 256 S HA 0.636 5.114 4.470 0.013 0.000 0.304 256 S C -0.599 173.986 174.600 -0.026 0.000 1.097 256 S CA -0.425 57.779 58.200 0.007 0.000 1.045 256 S CB 1.710 64.919 63.200 0.015 0.000 1.019 256 S HN 0.726 nan 8.310 nan 0.000 0.481 257 T N 2.344 116.881 114.554 -0.029 0.000 2.824 257 T HA 0.405 4.763 4.350 0.013 0.000 0.282 257 T C -0.735 173.829 174.700 -0.226 0.000 0.993 257 T CA -0.608 61.374 62.100 -0.198 0.000 0.967 257 T CB 1.472 70.152 68.868 -0.313 0.000 0.960 257 T HN 0.615 nan 8.240 nan 0.000 0.441 258 E N 2.868 122.897 120.200 -0.286 0.000 2.129 258 E HA 0.472 4.829 4.350 0.013 0.000 0.268 258 E C -1.185 175.287 176.600 -0.214 0.000 0.900 258 E CA -0.659 55.678 56.400 -0.104 0.000 0.755 258 E CB 0.573 30.261 29.700 -0.020 0.000 1.117 258 E HN 0.386 nan 8.360 nan 0.000 0.410 259 F N 1.902 121.890 119.950 0.064 0.000 2.425 259 F HA 0.334 4.864 4.527 0.005 0.000 0.331 259 F C 0.562 176.409 175.800 0.079 0.000 1.085 259 F CA -0.943 57.094 58.000 0.062 0.000 1.028 259 F CB 1.110 40.145 39.000 0.058 0.000 1.177 259 F HN 0.250 nan 8.300 nan 0.000 0.487 260 Q N 0.987 120.932 119.800 0.242 0.000 2.257 260 Q HA 0.308 4.656 4.340 0.013 0.000 0.255 260 Q C -0.209 175.900 176.000 0.181 0.000 0.920 260 Q CA -0.153 55.766 55.803 0.193 0.000 0.927 260 Q CB 1.727 30.551 28.738 0.143 0.000 1.229 260 Q HN 0.836 nan 8.270 nan 0.000 0.433 261 c N 2.131 120.826 118.600 0.158 0.000 3.104 261 c HA 0.151 4.729 4.570 0.013 0.000 0.284 261 c C 0.574 174.696 174.090 0.055 0.000 1.326 261 c CA -0.573 55.811 56.329 0.091 0.000 1.725 261 c CB -0.980 41.560 42.510 0.050 0.000 2.156 261 c HN 0.839 nan 8.230 nan 0.000 0.638 262 N N 1.273 120.044 118.700 0.118 0.000 1.324 262 N HA -0.190 4.558 4.740 0.013 0.000 0.111 262 N C 0.584 176.043 175.510 -0.084 0.000 0.839 262 N CA 1.691 54.821 53.050 0.133 0.000 0.856 262 N CB -1.317 37.229 38.487 0.098 0.000 0.936 262 N HN 0.522 nan 8.380 nan 0.000 0.657 263 G N 0.160 108.903 108.800 -0.095 0.000 3.717 263 G HA2 0.451 4.418 3.960 0.013 0.000 0.258 263 G HA3 0.451 4.418 3.960 0.013 0.000 0.258 263 G C 0.294 175.052 174.900 -0.238 0.000 1.088 263 G CA -0.269 44.636 45.100 -0.325 0.000 1.737 263 G HN 0.290 nan 8.290 nan 0.000 0.648 264 M N 1.596 121.063 119.600 -0.222 0.000 2.143 264 M HA 0.170 4.658 4.480 0.013 0.000 0.348 264 M C -0.607 175.603 176.300 -0.149 0.000 1.375 264 M CA -0.272 54.947 55.300 -0.134 0.000 1.124 264 M CB 0.832 33.385 32.600 -0.078 0.000 1.669 264 M HN 0.093 nan 8.290 nan 0.000 0.469 265 D N 2.311 122.638 120.400 -0.122 0.000 2.264 265 D HA 0.729 5.377 4.640 0.013 0.000 0.249 265 D C 0.165 176.424 176.300 -0.067 0.000 1.070 265 D CA 0.339 54.263 54.000 -0.126 0.000 0.912 265 D CB 1.763 42.479 40.800 -0.140 0.000 1.193 265 D HN 0.822 nan 8.370 nan 0.000 0.427 266 G N 0.204 108.970 108.800 -0.056 0.000 2.340 266 G HA2 0.140 4.108 3.960 0.013 0.000 0.298 266 G HA3 0.140 4.108 3.960 0.013 0.000 0.298 266 G C -0.048 174.836 174.900 -0.026 0.000 1.498 266 G CA -0.693 44.399 45.100 -0.013 0.000 0.847 266 G HN 0.380 nan 8.290 nan 0.000 0.594 267 R N -1.074 119.388 120.500 -0.064 0.000 2.195 267 R HA 0.309 4.657 4.340 0.013 0.000 0.197 267 R C -0.298 175.765 176.300 -0.395 0.000 0.990 267 R CA 0.409 56.355 56.100 -0.257 0.000 1.048 267 R CB 0.220 30.253 30.300 -0.445 0.000 0.997 267 R HN 0.488 nan 8.270 nan 0.000 0.502 268 Y N -0.255 120.020 120.300 -0.042 0.000 2.487 268 Y HA 0.497 5.055 4.550 0.012 0.000 0.337 268 Y C -0.465 175.405 175.900 -0.049 0.000 1.076 268 Y CA -1.102 56.960 58.100 -0.063 0.000 1.115 268 Y CB 2.136 40.550 38.460 -0.077 0.000 1.235 268 Y HN -0.347 nan 8.280 nan 0.000 0.468 269 V N 2.973 122.956 119.914 0.116 0.000 2.409 269 V HA 0.350 4.478 4.120 0.013 0.000 0.290 269 V C -1.033 175.149 176.094 0.146 0.000 1.017 269 V CA -0.993 61.371 62.300 0.106 0.000 0.841 269 V CB 1.116 33.006 31.823 0.112 0.000 1.003 269 V HN 0.745 nan 8.190 nan 0.000 0.426 270 N N 4.650 123.429 118.700 0.131 0.000 2.443 270 N HA 0.645 5.392 4.740 0.013 0.000 0.295 270 N C -1.004 174.634 175.510 0.214 0.000 1.076 270 N CA -0.569 52.584 53.050 0.172 0.000 0.919 270 N CB 1.695 40.212 38.487 0.050 0.000 1.176 270 N HN 0.418 nan 8.380 nan 0.000 0.487 271 I N 2.250 123.021 120.570 0.335 0.000 2.439 271 I HA 0.355 4.533 4.170 0.013 0.000 0.283 271 I C -0.801 175.479 176.117 0.273 0.000 1.023 271 I CA -0.697 60.752 61.300 0.247 0.000 1.100 271 I CB 0.981 39.122 38.000 0.235 0.000 1.238 271 I HN 0.203 nan 8.210 nan 0.000 0.445 272 V N 7.953 127.978 119.914 0.185 0.000 2.638 272 V HA 0.539 4.667 4.120 0.013 0.000 0.306 272 V C -0.427 175.743 176.094 0.127 0.000 1.052 272 V CA -0.511 61.912 62.300 0.205 0.000 0.885 272 V CB 2.579 34.509 31.823 0.177 0.000 0.999 272 V HN 0.498 nan 8.190 nan 0.000 0.424 273 I N 9.883 130.529 120.570 0.126 0.000 2.269 273 I HA 0.330 4.508 4.170 0.013 0.000 0.293 273 I C -2.027 174.136 176.117 0.077 0.000 1.106 273 I CA -1.612 59.737 61.300 0.081 0.000 1.248 273 I CB 1.308 39.347 38.000 0.065 0.000 1.444 273 I HN 0.508 nan 8.210 nan 0.000 0.497 274 P HA 0.072 nan 4.420 nan 0.000 0.274 274 P C 0.458 177.781 177.300 0.039 0.000 1.231 274 P CA 0.187 63.319 63.100 0.052 0.000 0.790 274 P CB 0.903 32.628 31.700 0.042 0.000 0.951 275 G N 1.690 110.511 108.800 0.035 0.000 2.369 275 G HA2 -0.241 3.727 3.960 0.013 0.000 0.286 275 G HA3 -0.241 3.727 3.960 0.013 0.000 0.286 275 G C 0.106 175.017 174.900 0.019 0.000 0.938 275 G CA 0.633 45.748 45.100 0.025 0.000 1.271 275 G HN 0.950 nan 8.290 nan 0.000 0.488 276 R N -0.669 119.842 120.500 0.018 0.000 3.231 276 R HA 0.117 4.465 4.340 0.013 0.000 0.279 276 R C -1.541 174.755 176.300 -0.007 0.000 0.990 276 R CA -0.725 55.379 56.100 0.006 0.000 0.879 276 R CB 0.351 30.657 30.300 0.010 0.000 1.289 276 R HN 0.284 nan 8.270 nan 0.000 0.529 277 E N 2.019 122.202 120.200 -0.028 0.000 2.089 277 E HA 0.223 4.581 4.350 0.013 0.000 0.284 277 E C -0.693 175.847 176.600 -0.101 0.000 1.023 277 E CA -0.332 56.026 56.400 -0.070 0.000 0.819 277 E CB 1.292 30.942 29.700 -0.083 0.000 1.076 277 E HN 0.219 nan 8.360 nan 0.000 0.396 278 E N 1.774 121.903 120.200 -0.117 0.000 2.446 278 E HA 0.289 4.647 4.350 0.013 0.000 0.276 278 E C -1.391 175.115 176.600 -0.157 0.000 0.969 278 E CA -0.871 55.464 56.400 -0.109 0.000 0.800 278 E CB 1.433 31.128 29.700 -0.008 0.000 1.341 278 E HN 0.353 nan 8.360 nan 0.000 0.460 279 Y N 0.827 121.087 120.300 -0.067 0.000 2.335 279 Y HA 0.310 4.865 4.550 0.009 0.000 0.339 279 Y C 0.260 176.086 175.900 -0.123 0.000 0.987 279 Y CA -0.839 57.209 58.100 -0.087 0.000 1.140 279 Y CB 1.077 39.448 38.460 -0.149 0.000 1.173 279 Y HN 0.164 nan 8.280 nan 0.000 0.486 280 L N 4.540 125.805 121.223 0.071 0.000 2.268 280 L HA 0.451 4.799 4.340 0.013 0.000 0.289 280 L C -0.327 176.508 176.870 -0.059 0.000 1.064 280 L CA 0.259 55.106 54.840 0.011 0.000 0.824 280 L CB 0.248 42.341 42.059 0.056 0.000 1.202 280 L HN 0.546 nan 8.230 nan 0.000 0.433 281 T N 6.599 121.063 114.554 -0.151 0.000 2.797 281 T HA 0.674 5.031 4.350 0.013 0.000 0.279 281 T C -0.577 174.036 174.700 -0.144 0.000 0.991 281 T CA -0.311 61.676 62.100 -0.190 0.000 0.979 281 T CB 0.933 69.603 68.868 -0.330 0.000 0.943 281 T HN 0.434 nan 8.240 nan 0.000 0.444 282 L N 2.226 123.349 121.223 -0.166 0.000 2.439 282 L HA 0.391 4.738 4.340 0.013 0.000 0.270 282 L C 0.479 177.247 176.870 -0.169 0.000 0.972 282 L CA -0.868 53.832 54.840 -0.233 0.000 0.836 282 L CB 1.718 43.479 42.059 -0.498 0.000 1.255 282 L HN 0.749 nan 8.230 nan 0.000 0.404 283 c N 0.974 119.511 118.600 -0.105 0.000 2.533 283 c HA 0.189 4.767 4.570 0.013 0.000 0.272 283 c C 0.761 174.797 174.090 -0.091 0.000 1.371 283 c CA 0.332 56.623 56.329 -0.063 0.000 1.758 283 c CB -0.586 41.914 42.510 -0.016 0.000 1.972 283 c HN 0.852 nan 8.230 nan 0.000 0.522 284 E N -1.223 118.901 120.200 -0.126 0.000 2.478 284 E HA 0.436 4.794 4.350 0.013 0.000 0.293 284 E C -1.822 174.699 176.600 -0.132 0.000 1.011 284 E CA -0.034 56.295 56.400 -0.118 0.000 0.834 284 E CB 1.074 30.742 29.700 -0.053 0.000 1.226 284 E HN -0.124 nan 8.360 nan 0.000 0.419 285 V N 4.132 123.960 119.914 -0.142 0.000 2.447 285 V HA 0.454 4.582 4.120 0.013 0.000 0.292 285 V C -0.728 175.353 176.094 -0.022 0.000 1.021 285 V CA -0.692 61.551 62.300 -0.095 0.000 0.850 285 V CB 1.628 33.331 31.823 -0.199 0.000 1.005 285 V HN 0.598 nan 8.190 nan 0.000 0.426 286 E N 3.717 123.917 120.200 -0.001 0.000 2.171 286 E HA 0.702 5.060 4.350 0.013 0.000 0.271 286 E C -1.280 175.215 176.600 -0.176 0.000 0.916 286 E CA -0.746 55.590 56.400 -0.107 0.000 0.774 286 E CB 2.906 32.602 29.700 -0.008 0.000 1.128 286 E HN 0.395 nan 8.360 nan 0.000 0.403 287 V N 3.296 122.979 119.914 -0.384 0.000 2.495 287 V HA 0.353 4.481 4.120 0.013 0.000 0.298 287 V C -1.257 174.521 176.094 -0.526 0.000 1.031 287 V CA -0.843 61.294 62.300 -0.271 0.000 0.871 287 V CB 0.745 32.492 31.823 -0.126 0.000 0.988 287 V HN 0.585 nan 8.190 nan 0.000 0.432 288 Y N 2.534 122.894 120.300 0.099 0.000 2.338 288 Y HA 0.852 5.409 4.550 0.011 0.000 0.333 288 Y C 0.621 176.647 175.900 0.210 0.000 0.968 288 Y CA -0.190 57.988 58.100 0.130 0.000 1.123 288 Y CB 2.329 40.864 38.460 0.124 0.000 1.165 288 Y HN 0.881 nan 8.280 nan 0.000 0.452 289 G N 0.363 109.372 108.800 0.348 0.000 2.435 289 G HA2 0.494 4.462 3.960 0.013 0.000 0.296 289 G HA3 0.494 4.462 3.960 0.013 0.000 0.296 289 G C -1.474 173.657 174.900 0.385 0.000 1.240 289 G CA -0.919 44.447 45.100 0.442 0.000 0.872 289 G HN 0.395 nan 8.290 nan 0.000 0.480 290 S N -1.337 114.599 115.700 0.395 0.000 2.621 290 S HA 0.689 5.167 4.470 0.013 0.000 0.302 290 S C -0.332 174.370 174.600 0.170 0.000 1.093 290 S CA -0.511 57.891 58.200 0.335 0.000 1.017 290 S CB 1.877 65.415 63.200 0.563 0.000 1.077 290 S HN 0.684 nan 8.310 nan 0.000 0.517 291 V N 2.719 122.680 119.914 0.078 0.000 2.383 291 V HA 0.315 4.442 4.120 0.013 0.000 0.275 291 V C -0.441 175.590 176.094 -0.104 0.000 1.036 291 V CA -0.459 61.724 62.300 -0.196 0.000 0.889 291 V CB 0.530 32.301 31.823 -0.087 0.000 0.985 291 V HN 0.636 nan 8.190 nan 0.000 0.459 292 L N 5.459 126.505 121.223 -0.295 0.000 2.268 292 L HA 0.407 4.755 4.340 0.013 0.000 0.289 292 L C 0.364 177.244 176.870 0.017 0.000 1.064 292 L CA -0.473 54.218 54.840 -0.248 0.000 0.824 292 L CB 0.492 42.028 42.059 -0.872 0.000 1.202 292 L HN 0.610 nan 8.230 nan 0.000 0.433 293 D N 0.000 120.524 120.400 0.207 0.000 6.856 293 D HA 0.000 4.648 4.640 0.013 0.000 0.175 293 D CA 0.000 54.123 54.000 0.204 0.000 0.868 293 D CB 0.000 40.924 40.800 0.207 0.000 0.688 293 D HN 0.000 nan 8.370 nan 0.000 0.683