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 2xlf_1_A DATA FIRST_RESID 36 DATA SEQUENCE HTFDDIPXPK LADPLLIYTP ANEIFDIASc SAKDIGFAIA HAQIPPGGGP DATA SEQUENCE XPHIHYFINE WFWTPEGGIE LFHSTKQYPN XDELPVVGGA GRGDLYSIQS DATA SEQUENCE EPKQLIYSPN HYXHGFVNPT DKTLPIVFVW XRNEVAPDFP YHDGGXREYF DATA SEQUENCE QAVGPRITDL NNLPELTNAQ RAAFASEAPK YGINQSSYFX EYVNTISDKL DATA SEQUENCE PAQIAKLKND KDLERXVEVI EAFNRGDKSV TcS 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 36 H HA 0.000 nan 4.556 nan 0.000 0.296 36 H C 0.000 175.390 175.328 0.103 0.000 0.993 36 H CA 0.000 56.082 56.048 0.057 0.000 1.023 36 H CB 0.000 29.793 29.762 0.052 0.000 1.292 37 T N 1.463 115.856 114.554 -0.269 0.000 2.910 37 T HA 0.706 5.054 4.350 -0.003 0.000 0.287 37 T C -1.117 173.533 174.700 -0.084 0.000 1.050 37 T CA -0.768 61.265 62.100 -0.112 0.000 1.011 37 T CB 2.704 71.581 68.868 0.016 0.000 1.195 37 T HN 0.242 nan 8.240 nan 0.000 0.540 38 F N -0.317 119.600 119.950 -0.054 0.000 2.619 38 F HA 0.466 4.991 4.527 -0.003 0.000 0.308 38 F C 0.373 176.164 175.800 -0.014 0.000 1.097 38 F CA -0.980 56.939 58.000 -0.135 0.000 0.953 38 F CB 2.426 41.231 39.000 -0.325 0.000 1.287 38 F HN 0.812 nan 8.300 nan 0.000 0.446 39 D N 1.086 121.219 120.400 -0.444 0.000 2.183 39 D HA 0.040 4.678 4.640 -0.003 0.000 0.205 39 D C -0.690 175.591 176.300 -0.031 0.000 0.962 39 D CA 1.128 55.040 54.000 -0.146 0.000 0.849 39 D CB 0.341 41.003 40.800 -0.230 0.000 0.978 39 D HN 0.512 nan 8.370 nan 0.000 0.488 40 D N -1.399 118.811 120.400 -0.317 0.000 2.706 40 D HA 0.301 4.939 4.640 -0.003 0.000 0.225 40 D C -1.638 174.366 176.300 -0.493 0.000 1.241 40 D CA -0.551 53.222 54.000 -0.378 0.000 0.784 40 D CB 1.344 42.094 40.800 -0.084 0.000 1.521 40 D HN -0.041 nan 8.370 nan 0.000 0.461 41 I N 3.637 123.809 120.570 -0.664 0.000 2.448 41 I HA 0.376 4.544 4.170 -0.003 0.000 0.281 41 I C -2.129 173.986 176.117 -0.003 0.000 1.027 41 I CA -1.746 59.331 61.300 -0.372 0.000 1.111 41 I CB 1.732 39.391 38.000 -0.569 0.000 1.236 41 I HN 0.182 nan 8.210 nan 0.000 0.452 45 K N 3.078 123.641 120.400 0.271 0.000 2.257 45 K HA 0.486 4.805 4.320 -0.003 0.000 0.270 45 K C -0.265 176.487 176.600 0.252 0.000 1.098 45 K CA -0.375 56.017 56.287 0.176 0.000 0.943 45 K CB -0.858 31.697 32.500 0.091 0.000 1.316 45 K HN 0.450 nan 8.250 nan 0.000 0.447 46 L N 2.677 124.008 121.223 0.181 0.000 2.360 46 L HA 0.531 4.869 4.340 -0.003 0.000 0.271 46 L C 1.869 178.807 176.870 0.113 0.000 1.057 46 L CA -0.442 54.502 54.840 0.174 0.000 0.803 46 L CB 1.435 43.553 42.059 0.099 0.000 1.207 46 L HN 0.670 nan 8.230 nan 0.000 0.445 47 A N 0.464 123.349 122.820 0.108 0.000 1.969 47 A HA -0.061 4.257 4.320 -0.003 0.000 0.218 47 A C 0.477 178.098 177.584 0.061 0.000 1.169 47 A CA 1.143 53.224 52.037 0.074 0.000 0.635 47 A CB -0.153 18.888 19.000 0.070 0.000 0.810 47 A HN 0.772 nan 8.150 nan 0.000 0.445 48 D N 0.256 120.695 120.400 0.065 0.000 2.378 48 D HA 0.357 4.995 4.640 -0.003 0.000 0.265 48 D C -2.815 173.517 176.300 0.053 0.000 1.229 48 D CA -1.054 52.979 54.000 0.055 0.000 0.914 48 D CB 0.891 41.724 40.800 0.055 0.000 1.140 48 D HN 0.076 nan 8.370 nan 0.000 0.516 49 P HA 0.017 nan 4.420 nan 0.000 0.266 49 P C -0.223 177.109 177.300 0.052 0.000 1.195 49 P CA -0.555 62.575 63.100 0.050 0.000 0.768 49 P CB 0.712 32.443 31.700 0.051 0.000 0.838 50 L N 5.001 126.254 121.223 0.049 0.000 2.302 50 L HA 0.253 4.592 4.340 -0.003 0.000 0.285 50 L C -0.948 175.977 176.870 0.091 0.000 1.090 50 L CA 0.074 54.949 54.840 0.058 0.000 0.866 50 L CB -0.840 41.238 42.059 0.032 0.000 1.244 50 L HN 0.220 nan 8.230 nan 0.000 0.435 51 L N 6.447 127.727 121.223 0.095 0.000 2.264 51 L HA 0.519 4.857 4.340 -0.003 0.000 0.289 51 L C -0.308 176.637 176.870 0.125 0.000 1.044 51 L CA -0.232 54.682 54.840 0.123 0.000 0.807 51 L CB 1.060 43.181 42.059 0.105 0.000 1.192 51 L HN 0.482 nan 8.230 nan 0.000 0.425 52 I N 2.734 123.397 120.570 0.156 0.000 2.582 52 I HA 0.250 4.418 4.170 -0.003 0.000 0.292 52 I C -1.233 174.928 176.117 0.075 0.000 1.066 52 I CA -0.779 60.583 61.300 0.103 0.000 1.053 52 I CB 2.681 40.724 38.000 0.073 0.000 1.241 52 I HN 0.429 nan 8.210 nan 0.000 0.421 53 Y N 5.611 125.865 120.300 -0.077 0.000 2.434 53 Y HA 0.303 4.850 4.550 -0.004 0.000 0.341 53 Y C 0.668 176.437 175.900 -0.218 0.000 0.965 53 Y CA -0.734 57.289 58.100 -0.127 0.000 1.205 53 Y CB 0.865 39.281 38.460 -0.072 0.000 1.121 53 Y HN 0.643 nan 8.280 nan 0.000 0.507 54 T N 3.520 117.637 114.554 -0.728 0.000 2.860 54 T HA 0.225 4.573 4.350 -0.003 0.000 0.299 54 T C -1.963 172.317 174.700 -0.699 0.000 1.045 54 T CA -1.779 59.926 62.100 -0.658 0.000 1.071 54 T CB 1.365 69.743 68.868 -0.816 0.000 0.985 54 T HN 0.464 nan 8.240 nan 0.000 0.537 55 P HA 0.145 nan 4.420 nan 0.000 0.236 55 P C 0.683 177.483 177.300 -0.834 0.000 1.172 55 P CA 0.441 63.135 63.100 -0.677 0.000 0.759 55 P CB -0.210 31.110 31.700 -0.632 0.000 0.843 56 A N -0.591 121.655 122.820 -0.957 0.000 2.415 56 A HA 0.104 4.422 4.320 -0.003 0.000 0.248 56 A C 0.362 177.693 177.584 -0.422 0.000 1.299 56 A CA -0.247 51.438 52.037 -0.587 0.000 0.899 56 A CB -1.031 17.728 19.000 -0.401 0.000 0.997 56 A HN 0.095 nan 8.150 nan 0.000 0.506 57 N N 0.750 119.109 118.700 -0.567 0.000 2.727 57 N HA -0.134 4.604 4.740 -0.003 0.000 0.251 57 N C -0.992 174.244 175.510 -0.456 0.000 1.040 57 N CA 1.242 53.946 53.050 -0.576 0.000 0.712 57 N CB -0.924 37.477 38.487 -0.145 0.000 0.912 57 N HN 0.803 nan 8.380 nan 0.000 0.545 58 E N 0.435 120.247 120.200 -0.648 0.000 2.210 58 E HA 0.487 4.835 4.350 -0.003 0.000 0.266 58 E C 0.109 176.545 176.600 -0.273 0.000 0.883 58 E CA -0.627 55.612 56.400 -0.269 0.000 0.761 58 E CB 1.674 31.235 29.700 -0.233 0.000 1.156 58 E HN 0.202 nan 8.360 nan 0.000 0.412 59 I N 3.620 124.272 120.570 0.138 0.000 2.291 59 I HA 0.195 4.363 4.170 -0.003 0.000 0.292 59 I C -0.737 175.642 176.117 0.437 0.000 1.064 59 I CA -0.292 61.171 61.300 0.273 0.000 1.269 59 I CB 0.005 38.178 38.000 0.288 0.000 1.418 59 I HN 0.289 nan 8.210 nan 0.000 0.485 60 F N 4.311 124.316 119.950 0.091 0.000 2.436 60 F HA 0.316 4.842 4.527 -0.002 0.000 0.340 60 F C 0.346 176.208 175.800 0.104 0.000 1.113 60 F CA -1.370 56.685 58.000 0.092 0.000 1.022 60 F CB 1.322 40.313 39.000 -0.016 0.000 1.128 60 F HN 0.351 nan 8.300 nan 0.000 0.466 61 D N 4.681 125.232 120.400 0.252 0.000 2.460 61 D HA 0.328 4.966 4.640 -0.003 0.000 0.232 61 D C -1.022 175.358 176.300 0.133 0.000 1.079 61 D CA -0.050 54.051 54.000 0.168 0.000 0.864 61 D CB 0.635 41.516 40.800 0.135 0.000 1.048 61 D HN 0.510 nan 8.370 nan 0.000 0.523 62 I N 2.162 122.805 120.570 0.122 0.000 2.646 62 I HA 0.800 4.968 4.170 -0.003 0.000 0.299 62 I C -1.314 174.830 176.117 0.045 0.000 1.036 62 I CA -0.557 60.805 61.300 0.102 0.000 1.074 62 I CB 1.721 39.807 38.000 0.142 0.000 1.258 62 I HN 0.489 nan 8.210 nan 0.000 0.430 63 A N 4.070 126.909 122.820 0.031 0.000 2.606 63 A HA 0.806 5.125 4.320 -0.003 0.000 0.293 63 A C -1.407 176.112 177.584 -0.109 0.000 1.082 63 A CA -0.507 51.483 52.037 -0.078 0.000 0.685 63 A CB 1.806 20.758 19.000 -0.081 0.000 1.284 63 A HN 0.566 nan 8.150 nan 0.000 0.408 64 S N -0.586 114.966 115.700 -0.247 0.000 2.503 64 S HA 0.704 5.172 4.470 -0.003 0.000 0.301 64 S C -0.824 173.569 174.600 -0.346 0.000 1.087 64 S CA -0.399 57.645 58.200 -0.260 0.000 1.042 64 S CB 1.153 64.194 63.200 -0.266 0.000 1.043 64 S HN 0.888 nan 8.310 nan 0.000 0.489 65 c N 2.318 120.572 118.600 -0.576 0.000 2.698 65 c HA 0.926 5.494 4.570 -0.003 0.000 0.309 65 c C -0.126 173.600 174.090 -0.606 0.000 1.186 65 c CA -0.856 55.059 56.329 -0.689 0.000 1.474 65 c CB 1.270 43.173 42.510 -1.012 0.000 2.020 65 c HN 0.982 nan 8.230 nan 0.000 0.474 66 S N 1.105 116.648 115.700 -0.261 0.000 2.556 66 S HA 0.956 5.424 4.470 -0.003 0.000 0.271 66 S C -0.876 173.717 174.600 -0.012 0.000 1.135 66 S CA -0.290 57.858 58.200 -0.088 0.000 0.858 66 S CB 1.773 64.985 63.200 0.021 0.000 1.114 66 S HN 1.571 nan 8.310 nan 0.000 0.468 67 A N 1.232 124.075 122.820 0.037 0.000 2.483 67 A HA 0.788 5.106 4.320 -0.003 0.000 0.286 67 A C 0.706 178.308 177.584 0.029 0.000 1.207 67 A CA -0.832 51.233 52.037 0.046 0.000 0.764 67 A CB 0.583 19.631 19.000 0.080 0.000 1.341 67 A HN 0.809 nan 8.150 nan 0.000 0.428 68 K N 0.560 120.973 120.400 0.023 0.000 2.209 68 K HA -0.094 4.224 4.320 -0.003 0.000 0.204 68 K C 0.891 177.505 176.600 0.023 0.000 1.048 68 K CA 1.887 58.180 56.287 0.009 0.000 0.940 68 K CB -0.486 32.020 32.500 0.009 0.000 0.729 68 K HN 0.841 nan 8.250 nan 0.000 0.451 69 D N -1.425 119.001 120.400 0.043 0.000 2.369 69 D HA 0.186 4.824 4.640 -0.003 0.000 0.211 69 D C 0.465 176.813 176.300 0.080 0.000 1.077 69 D CA -0.047 53.985 54.000 0.053 0.000 0.842 69 D CB 0.258 41.087 40.800 0.048 0.000 0.947 69 D HN 0.346 nan 8.370 nan 0.000 0.509 70 I N -0.649 119.982 120.570 0.102 0.000 2.800 70 I HA 0.505 4.673 4.170 -0.003 0.000 0.294 70 I C -1.640 174.592 176.117 0.191 0.000 1.538 70 I CA -0.686 60.711 61.300 0.161 0.000 1.010 70 I CB 2.236 40.345 38.000 0.183 0.000 1.381 70 I HN 0.005 nan 8.210 nan 0.000 0.462 71 G N 4.968 113.917 108.800 0.248 0.000 2.706 71 G HA2 0.782 4.740 3.960 -0.003 0.000 0.297 71 G HA3 0.782 4.740 3.960 -0.003 0.000 0.297 71 G C -1.753 173.348 174.900 0.335 0.000 1.403 71 G CA -0.501 44.718 45.100 0.199 0.000 0.954 71 G HN 0.705 nan 8.290 nan 0.000 0.500 72 F N -0.593 119.432 119.950 0.124 0.000 2.741 72 F HA 0.863 5.388 4.527 -0.003 0.000 0.311 72 F C -0.471 175.416 175.800 0.145 0.000 1.149 72 F CA -1.550 56.535 58.000 0.142 0.000 0.930 72 F CB 1.109 40.162 39.000 0.090 0.000 1.312 72 F HN 0.878 nan 8.300 nan 0.000 0.450 73 A N 2.081 125.163 122.820 0.438 0.000 2.337 73 A HA 0.897 5.215 4.320 -0.003 0.000 0.331 73 A C -1.441 176.510 177.584 0.612 0.000 1.137 73 A CA -0.937 51.336 52.037 0.394 0.000 0.807 73 A CB 1.515 20.713 19.000 0.330 0.000 1.250 73 A HN 1.211 nan 8.150 nan 0.000 0.468 74 I N 0.207 121.042 120.570 0.442 0.000 2.722 74 I HA 0.740 4.908 4.170 -0.003 0.000 0.295 74 I C -0.696 175.573 176.117 0.254 0.000 1.161 74 I CA -0.696 60.785 61.300 0.303 0.000 1.032 74 I CB 2.044 40.197 38.000 0.256 0.000 1.244 74 I HN 0.862 nan 8.210 nan 0.000 0.421 75 A N 4.861 127.749 122.820 0.113 0.000 2.398 75 A HA 0.665 4.984 4.320 -0.003 0.000 0.301 75 A C -1.803 175.766 177.584 -0.025 0.000 1.041 75 A CA -0.425 51.623 52.037 0.018 0.000 0.711 75 A CB 0.859 19.651 19.000 -0.346 0.000 1.240 75 A HN 0.810 nan 8.150 nan 0.000 0.420 76 H N 0.988 120.035 119.070 -0.038 0.000 2.594 76 H HA 0.642 5.196 4.556 -0.003 0.000 0.304 76 H C 0.362 175.707 175.328 0.028 0.000 1.068 76 H CA 0.905 56.946 56.048 -0.011 0.000 1.308 76 H CB 1.472 31.256 29.762 0.035 0.000 1.409 76 H HN 0.908 nan 8.280 nan 0.000 0.460 77 A N 3.220 126.085 122.820 0.075 0.000 2.380 77 A HA 0.609 4.927 4.320 -0.003 0.000 0.315 77 A C -0.842 176.847 177.584 0.174 0.000 1.101 77 A CA -0.919 51.254 52.037 0.225 0.000 0.771 77 A CB 1.382 20.640 19.000 0.429 0.000 1.287 77 A HN 0.596 nan 8.150 nan 0.000 0.436 78 Q N 1.298 121.237 119.800 0.232 0.000 2.331 78 Q HA 0.422 4.760 4.340 -0.003 0.000 0.267 78 Q C -1.197 174.938 176.000 0.225 0.000 1.006 78 Q CA -0.482 55.427 55.803 0.176 0.000 0.818 78 Q CB 2.008 30.836 28.738 0.150 0.000 1.276 78 Q HN 0.587 nan 8.270 nan 0.000 0.450 79 I N 5.000 125.691 120.570 0.203 0.000 2.328 79 I HA 0.298 4.466 4.170 -0.003 0.000 0.287 79 I C -2.129 174.091 176.117 0.172 0.000 1.012 79 I CA -2.570 58.874 61.300 0.241 0.000 1.195 79 I CB 0.844 39.039 38.000 0.326 0.000 1.350 79 I HN 0.170 nan 8.210 nan 0.000 0.464 80 P HA 0.205 nan 4.420 nan 0.000 0.273 80 P C -2.635 174.730 177.300 0.109 0.000 1.250 80 P CA -1.564 61.612 63.100 0.127 0.000 0.793 80 P CB -0.585 31.201 31.700 0.144 0.000 1.011 81 P HA -0.053 nan 4.420 nan 0.000 0.260 81 P C 1.134 178.473 177.300 0.066 0.000 1.172 81 P CA 1.815 64.955 63.100 0.066 0.000 0.760 81 P CB -0.517 31.212 31.700 0.048 0.000 0.773 82 G N 2.072 110.911 108.800 0.065 0.000 2.184 82 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.264 82 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.264 82 G C 0.649 175.581 174.900 0.054 0.000 0.975 82 G CA -0.055 45.075 45.100 0.050 0.000 0.642 82 G HN 0.893 nan 8.290 nan 0.000 0.536 83 G N -0.520 108.328 108.800 0.082 0.000 2.572 83 G HA2 0.760 4.719 3.960 -0.003 0.000 0.261 83 G HA3 0.760 4.719 3.960 -0.003 0.000 0.261 83 G C 0.552 175.487 174.900 0.058 0.000 1.197 83 G CA 0.740 45.879 45.100 0.065 0.000 0.870 83 G HN 1.929 nan 8.290 nan 0.000 0.548 84 G N 0.653 109.412 108.800 -0.069 0.000 2.379 84 G HA2 0.323 4.281 3.960 -0.003 0.000 0.609 84 G HA3 0.323 4.281 3.960 -0.003 0.000 0.609 84 G C -2.968 171.754 174.900 -0.296 0.000 1.484 84 G CA -0.324 44.535 45.100 -0.402 0.000 0.921 84 G HN 0.690 nan 8.290 nan 0.000 0.658 88 H N 0.053 119.021 119.070 -0.170 0.000 2.990 88 H HA 0.781 5.335 4.556 -0.003 0.000 0.336 88 H C -1.414 173.714 175.328 -0.333 0.000 1.306 88 H CA -0.970 54.962 56.048 -0.194 0.000 1.118 88 H CB 1.496 31.093 29.762 -0.274 0.000 1.856 88 H HN 0.205 nan 8.280 nan 0.000 0.538 89 I N 1.663 122.163 120.570 -0.117 0.000 2.582 89 I HA 0.226 4.395 4.170 -0.003 0.000 0.292 89 I C -0.454 175.520 176.117 -0.239 0.000 1.066 89 I CA -0.703 60.495 61.300 -0.170 0.000 1.053 89 I CB 2.223 40.158 38.000 -0.107 0.000 1.241 89 I HN 0.446 nan 8.210 nan 0.000 0.421 90 H N 4.968 123.995 119.070 -0.073 0.000 2.463 90 H HA 0.286 4.840 4.556 -0.003 0.000 0.332 90 H C -0.723 174.411 175.328 -0.324 0.000 1.127 90 H CA -0.068 55.939 56.048 -0.068 0.000 1.238 90 H CB 1.963 31.786 29.762 0.101 0.000 1.478 90 H HN 0.585 nan 8.280 nan 0.000 0.499 91 Y N 0.245 120.601 120.300 0.093 0.000 2.430 91 Y HA 0.052 4.600 4.550 -0.003 0.000 0.254 91 Y C 1.071 177.165 175.900 0.324 0.000 1.088 91 Y CA 0.016 58.202 58.100 0.143 0.000 1.267 91 Y CB 0.661 39.078 38.460 -0.072 0.000 1.204 91 Y HN 0.425 nan 8.280 nan 0.000 0.515 92 F N -0.322 119.791 119.950 0.272 0.000 2.727 92 F HA 0.336 4.861 4.527 -0.003 0.000 0.302 92 F C 0.370 176.269 175.800 0.166 0.000 1.107 92 F CA -0.852 57.277 58.000 0.215 0.000 1.277 92 F CB -0.026 39.105 39.000 0.219 0.000 1.079 92 F HN -0.166 nan 8.300 nan 0.000 0.594 93 I N -2.828 117.925 120.570 0.304 0.000 3.145 93 I HA 0.527 4.695 4.170 -0.003 0.000 0.313 93 I C -0.719 175.472 176.117 0.123 0.000 1.122 93 I CA -1.120 60.310 61.300 0.216 0.000 0.987 93 I CB 1.501 39.630 38.000 0.215 0.000 1.236 93 I HN -0.277 nan 8.210 nan 0.000 0.453 94 N N 1.824 120.602 118.700 0.131 0.000 2.361 94 N HA 0.424 5.163 4.740 -0.003 0.000 0.302 94 N C -1.355 174.152 175.510 -0.004 0.000 1.074 94 N CA -0.494 52.543 53.050 -0.021 0.000 0.850 94 N CB 2.276 40.756 38.487 -0.013 0.000 1.228 94 N HN 0.797 nan 8.380 nan 0.000 0.491 95 E N 1.127 121.168 120.200 -0.265 0.000 2.256 95 E HA 0.406 4.754 4.350 -0.003 0.000 0.267 95 E C -1.153 175.197 176.600 -0.416 0.000 0.892 95 E CA -0.669 55.574 56.400 -0.261 0.000 0.775 95 E CB 1.897 31.390 29.700 -0.345 0.000 1.207 95 E HN 0.411 nan 8.360 nan 0.000 0.420 96 W N 3.854 124.893 121.300 -0.435 0.000 2.819 96 W HA 0.424 5.082 4.660 -0.003 0.000 0.337 96 W C -1.144 175.039 176.519 -0.561 0.000 1.077 96 W CA -0.709 56.450 57.345 -0.309 0.000 1.226 96 W CB 1.510 30.821 29.460 -0.249 0.000 1.419 96 W HN 0.483 nan 8.180 nan 0.000 0.502 97 F N 1.500 121.490 119.950 0.067 0.000 2.495 97 F HA 0.344 4.869 4.527 -0.003 0.000 0.327 97 F C -0.613 175.176 175.800 -0.018 0.000 1.103 97 F CA -0.725 57.224 58.000 -0.086 0.000 0.949 97 F CB 1.543 40.478 39.000 -0.108 0.000 1.142 97 F HN 0.148 nan 8.300 nan 0.000 0.457 98 W N 3.461 124.637 121.300 -0.207 0.000 2.619 98 W HA 0.536 5.195 4.660 -0.002 0.000 0.327 98 W C -0.899 175.473 176.519 -0.246 0.000 1.027 98 W CA -1.404 55.822 57.345 -0.198 0.000 1.233 98 W CB 1.886 31.207 29.460 -0.231 0.000 1.370 98 W HN 0.476 nan 8.180 nan 0.000 0.453 99 T N 4.458 118.700 114.554 -0.521 0.000 3.042 99 T HA 0.302 4.650 4.350 -0.003 0.000 0.356 99 T C -2.101 172.154 174.700 -0.742 0.000 1.233 99 T CA -1.969 59.799 62.100 -0.553 0.000 1.038 99 T CB 1.487 70.156 68.868 -0.331 0.000 1.089 99 T HN 0.167 nan 8.240 nan 0.000 0.531 100 P HA -0.062 nan 4.420 nan 0.000 0.219 100 P C 0.692 177.730 177.300 -0.436 0.000 1.146 100 P CA 1.066 63.641 63.100 -0.875 0.000 0.808 100 P CB 0.164 31.389 31.700 -0.792 0.000 0.779 101 E N -1.409 118.594 120.200 -0.329 0.000 2.624 101 E HA 0.311 4.660 4.350 -0.003 0.000 0.210 101 E C 1.071 177.572 176.600 -0.166 0.000 0.997 101 E CA -0.060 56.220 56.400 -0.200 0.000 0.999 101 E CB 0.159 29.770 29.700 -0.148 0.000 1.040 101 E HN 0.048 nan 8.360 nan 0.000 0.469 102 G N 0.987 109.669 108.800 -0.197 0.000 2.581 102 G HA2 -0.332 3.627 3.960 -0.003 0.000 0.291 102 G HA3 -0.332 3.627 3.960 -0.003 0.000 0.291 102 G C 0.945 175.770 174.900 -0.124 0.000 1.277 102 G CA 0.114 45.123 45.100 -0.152 0.000 0.959 102 G HN 0.783 nan 8.290 nan 0.000 0.554 103 G N -2.121 106.626 108.800 -0.090 0.000 2.454 103 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.225 103 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.225 103 G C 0.662 175.531 174.900 -0.052 0.000 1.138 103 G CA 0.810 45.873 45.100 -0.060 0.000 0.667 103 G HN 1.576 nan 8.290 nan 0.000 0.512 104 I N 2.344 122.869 120.570 -0.075 0.000 2.588 104 I HA 0.304 4.472 4.170 -0.003 0.000 0.283 104 I C 0.654 176.714 176.117 -0.095 0.000 1.119 104 I CA -0.016 61.251 61.300 -0.055 0.000 1.419 104 I CB 1.196 39.127 38.000 -0.114 0.000 1.394 104 I HN 0.477 nan 8.210 nan 0.000 0.562 105 E N 6.178 126.326 120.200 -0.086 0.000 2.134 105 E HA 0.455 4.804 4.350 -0.003 0.000 0.278 105 E C -1.395 174.958 176.600 -0.412 0.000 0.959 105 E CA -0.691 55.564 56.400 -0.241 0.000 0.783 105 E CB 1.094 30.657 29.700 -0.228 0.000 1.095 105 E HN 0.338 nan 8.360 nan 0.000 0.399 106 L N 3.965 124.917 121.223 -0.451 0.000 2.387 106 L HA 0.518 4.856 4.340 -0.003 0.000 0.266 106 L C -0.730 175.752 176.870 -0.647 0.000 1.059 106 L CA -0.364 54.219 54.840 -0.428 0.000 0.801 106 L CB 0.728 42.581 42.059 -0.343 0.000 1.223 106 L HN 0.497 nan 8.230 nan 0.000 0.456 107 F N 0.060 120.103 119.950 0.156 0.000 2.551 107 F HA 0.579 5.104 4.527 -0.003 0.000 0.316 107 F C -0.095 175.831 175.800 0.209 0.000 1.089 107 F CA -0.590 57.514 58.000 0.174 0.000 0.915 107 F CB 1.459 40.559 39.000 0.167 0.000 1.186 107 F HN 0.331 nan 8.300 nan 0.000 0.456 108 H N 0.513 119.765 119.070 0.304 0.000 3.029 108 H HA 0.374 4.928 4.556 -0.003 0.000 0.358 108 H C -1.026 174.493 175.328 0.319 0.000 1.129 108 H CA -0.517 55.678 56.048 0.246 0.000 1.230 108 H CB 2.463 32.283 29.762 0.097 0.000 1.827 108 H HN 0.724 nan 8.280 nan 0.000 0.530 109 S N 1.691 117.548 115.700 0.262 0.000 2.645 109 S HA 0.144 4.612 4.470 -0.003 0.000 0.266 109 S C 1.255 176.195 174.600 0.566 0.000 1.258 109 S CA 0.209 58.662 58.200 0.421 0.000 0.990 109 S CB 1.458 64.867 63.200 0.348 0.000 0.967 109 S HN 0.722 nan 8.310 nan 0.000 0.556 110 T N -2.127 112.717 114.554 0.483 0.000 3.039 110 T HA 0.200 4.548 4.350 -0.003 0.000 0.250 110 T C 0.601 175.491 174.700 0.318 0.000 1.052 110 T CA 0.083 62.421 62.100 0.397 0.000 1.125 110 T CB -0.359 68.634 68.868 0.209 0.000 0.908 110 T HN 0.670 nan 8.240 nan 0.000 0.473 111 K N 1.688 122.190 120.400 0.170 0.000 2.326 111 K HA 0.205 4.523 4.320 -0.003 0.000 0.275 111 K C -0.420 176.014 176.600 -0.277 0.000 1.018 111 K CA -0.251 55.973 56.287 -0.105 0.000 0.962 111 K CB 0.542 32.927 32.500 -0.191 0.000 0.953 111 K HN 0.336 nan 8.250 nan 0.000 0.475 112 Q N 2.242 121.747 119.800 -0.492 0.000 2.301 112 Q HA 0.269 4.607 4.340 -0.003 0.000 0.267 112 Q C -1.456 174.191 176.000 -0.589 0.000 1.035 112 Q CA -0.805 54.694 55.803 -0.506 0.000 0.856 112 Q CB 1.708 30.132 28.738 -0.523 0.000 1.337 112 Q HN 0.528 nan 8.270 nan 0.000 0.450 113 Y N 1.218 121.431 120.300 -0.145 0.000 2.686 113 Y HA 0.233 4.781 4.550 -0.003 0.000 0.331 113 Y C -1.737 174.069 175.900 -0.158 0.000 0.996 113 Y CA -1.840 56.192 58.100 -0.113 0.000 1.293 113 Y CB 1.086 39.500 38.460 -0.077 0.000 1.092 113 Y HN 0.567 nan 8.280 nan 0.000 0.524 114 P HA -0.037 nan 4.420 nan 0.000 0.230 114 P C 0.286 177.504 177.300 -0.137 0.000 1.168 114 P CA 0.833 63.684 63.100 -0.415 0.000 0.793 114 P CB 0.723 32.267 31.700 -0.260 0.000 0.851 118 E N 1.251 121.376 120.200 -0.125 0.000 2.035 118 E HA 0.445 4.793 4.350 -0.003 0.000 0.271 118 E C 0.039 176.553 176.600 -0.144 0.000 0.953 118 E CA -0.282 56.061 56.400 -0.095 0.000 0.777 118 E CB 1.334 31.008 29.700 -0.044 0.000 1.104 118 E HN 0.165 nan 8.360 nan 0.000 0.408 119 L N 4.561 125.673 121.223 -0.184 0.000 2.371 119 L HA 0.365 4.703 4.340 -0.003 0.000 0.272 119 L C -1.706 174.948 176.870 -0.360 0.000 1.124 119 L CA -2.052 52.593 54.840 -0.326 0.000 0.816 119 L CB 1.213 43.131 42.059 -0.235 0.000 1.129 119 L HN 0.393 nan 8.230 nan 0.000 0.448 120 P HA 0.145 nan 4.420 nan 0.000 0.237 120 P C -0.753 176.375 177.300 -0.286 0.000 1.788 120 P CA 0.128 62.938 63.100 -0.484 0.000 1.061 120 P CB 0.468 31.645 31.700 -0.871 0.000 1.967 121 V N 2.358 122.190 119.914 -0.138 0.000 3.040 121 V HA 0.100 4.218 4.120 -0.003 0.000 0.312 121 V C 1.820 177.910 176.094 -0.006 0.000 1.115 121 V CA -0.624 61.658 62.300 -0.030 0.000 0.998 121 V CB 2.483 34.305 31.823 -0.002 0.000 1.042 121 V HN 0.114 nan 8.190 nan 0.000 0.433 122 V N 0.328 120.256 119.914 0.024 0.000 2.490 122 V HA -0.002 4.117 4.120 -0.003 0.000 0.250 122 V C 1.392 177.495 176.094 0.014 0.000 1.061 122 V CA 1.782 64.096 62.300 0.023 0.000 1.064 122 V CB -1.124 30.721 31.823 0.036 0.000 0.670 122 V HN 0.999 nan 8.190 nan 0.000 0.461 123 G N 0.810 109.618 108.800 0.014 0.000 3.102 123 G HA2 0.482 4.440 3.960 -0.003 0.000 0.264 123 G HA3 0.482 4.440 3.960 -0.003 0.000 0.264 123 G C 0.680 175.577 174.900 -0.005 0.000 0.788 123 G CA 0.403 45.507 45.100 0.006 0.000 2.029 123 G HN 1.629 nan 8.290 nan 0.000 0.608 124 G N -0.451 108.346 108.800 -0.005 0.000 3.137 124 G HA2 0.352 4.310 3.960 -0.003 0.000 0.686 124 G HA3 0.352 4.310 3.960 -0.003 0.000 0.686 124 G C 0.643 175.532 174.900 -0.017 0.000 0.988 124 G CA 0.473 45.568 45.100 -0.010 0.000 0.789 124 G HN 2.158 nan 8.290 nan 0.000 0.544 125 A N 0.485 123.301 122.820 -0.007 0.000 2.315 125 A HA 0.600 4.918 4.320 -0.003 0.000 0.214 125 A C 1.752 179.352 177.584 0.026 0.000 0.645 125 A CA 1.420 53.460 52.037 0.004 0.000 1.397 125 A CB -1.786 17.203 19.000 -0.019 0.000 1.306 125 A HN 3.530 nan 8.150 nan 0.000 0.690 126 G N -0.888 107.914 108.800 0.002 0.000 2.712 126 G HA2 0.299 4.257 3.960 -0.003 0.000 0.686 126 G HA3 0.299 4.257 3.960 -0.003 0.000 0.686 126 G C -0.629 174.277 174.900 0.010 0.000 1.181 126 G CA 0.138 45.247 45.100 0.015 0.000 0.762 126 G HN 1.176 nan 8.290 nan 0.000 0.641 127 R N 0.159 120.663 120.500 0.006 0.000 2.539 127 R HA 0.558 4.896 4.340 -0.003 0.000 0.275 127 R C 1.031 177.354 176.300 0.039 0.000 1.077 127 R CA 0.325 56.422 56.100 -0.005 0.000 1.097 127 R CB 1.039 31.337 30.300 -0.003 0.000 1.018 127 R HN 0.896 nan 8.270 nan 0.000 0.483 128 G N 0.563 109.393 108.800 0.050 0.000 2.509 128 G HA2 0.213 4.171 3.960 -0.003 0.000 0.328 128 G HA3 0.213 4.171 3.960 -0.003 0.000 0.328 128 G C -0.961 173.964 174.900 0.042 0.000 1.194 128 G CA -0.606 44.565 45.100 0.118 0.000 0.967 128 G HN 0.446 nan 8.290 nan 0.000 0.488 129 D N 0.345 120.772 120.400 0.046 0.000 2.277 129 D HA 0.361 4.999 4.640 -0.003 0.000 0.249 129 D C 0.169 176.399 176.300 -0.117 0.000 1.134 129 D CA 0.233 54.195 54.000 -0.065 0.000 0.863 129 D CB 2.054 42.823 40.800 -0.052 0.000 1.143 129 D HN 0.058 nan 8.370 nan 0.000 0.458 130 L N 1.929 123.016 121.223 -0.228 0.000 2.334 130 L HA 0.470 4.809 4.340 -0.003 0.000 0.270 130 L C -0.782 175.836 176.870 -0.420 0.000 1.018 130 L CA -0.969 53.793 54.840 -0.130 0.000 0.811 130 L CB 1.000 43.070 42.059 0.018 0.000 1.271 130 L HN 0.298 nan 8.230 nan 0.000 0.443 131 Y N -0.710 119.731 120.300 0.234 0.000 2.442 131 Y HA 0.365 4.913 4.550 -0.002 0.000 0.344 131 Y C 0.135 176.185 175.900 0.249 0.000 0.976 131 Y CA -0.899 57.325 58.100 0.205 0.000 1.040 131 Y CB 2.197 40.741 38.460 0.140 0.000 1.228 131 Y HN 0.491 nan 8.280 nan 0.000 0.451 132 S N 2.727 118.628 115.700 0.335 0.000 2.585 132 S HA 0.804 5.272 4.470 -0.003 0.000 0.277 132 S C -0.748 173.885 174.600 0.055 0.000 1.241 132 S CA -0.660 57.649 58.200 0.181 0.000 1.041 132 S CB 1.038 64.365 63.200 0.211 0.000 0.987 132 S HN 0.540 nan 8.310 nan 0.000 0.512 133 I N 2.065 122.585 120.570 -0.083 0.000 2.439 133 I HA 0.215 4.383 4.170 -0.003 0.000 0.283 133 I C -0.542 175.501 176.117 -0.124 0.000 1.023 133 I CA -0.634 60.616 61.300 -0.084 0.000 1.100 133 I CB 1.804 39.740 38.000 -0.107 0.000 1.238 133 I HN 0.499 nan 8.210 nan 0.000 0.445 134 Q N 5.105 124.859 119.800 -0.076 0.000 2.369 134 Q HA 0.203 4.541 4.340 -0.003 0.000 0.247 134 Q C 0.228 176.182 176.000 -0.077 0.000 1.083 134 Q CA -0.213 55.546 55.803 -0.073 0.000 0.905 134 Q CB 1.072 29.787 28.738 -0.039 0.000 1.305 134 Q HN 0.751 nan 8.270 nan 0.000 0.465 135 S N 2.305 117.943 115.700 -0.103 0.000 2.585 135 S HA 0.317 4.785 4.470 -0.003 0.000 0.273 135 S C 0.167 174.710 174.600 -0.095 0.000 1.339 135 S CA -0.569 57.566 58.200 -0.108 0.000 1.028 135 S CB 1.604 64.716 63.200 -0.147 0.000 0.906 135 S HN 0.354 nan 8.310 nan 0.000 0.528 136 E N 1.162 121.309 120.200 -0.088 0.000 2.249 136 E HA 0.471 4.820 4.350 -0.003 0.000 0.263 136 E C -2.786 173.746 176.600 -0.113 0.000 0.950 136 E CA -2.505 53.847 56.400 -0.081 0.000 0.827 136 E CB 0.866 30.535 29.700 -0.051 0.000 1.220 136 E HN 0.395 nan 8.360 nan 0.000 0.411 137 P HA -0.029 nan 4.420 nan 0.000 0.262 137 P C -0.317 176.898 177.300 -0.142 0.000 1.182 137 P CA 0.708 63.716 63.100 -0.153 0.000 0.761 137 P CB 0.267 31.901 31.700 -0.110 0.000 0.795 138 K N -0.420 119.826 120.400 -0.256 0.000 3.500 138 K HA -0.262 4.056 4.320 -0.003 0.000 0.313 138 K C 0.475 177.116 176.600 0.068 0.000 1.338 138 K CA 0.714 56.929 56.287 -0.119 0.000 0.963 138 K CB -1.345 31.220 32.500 0.107 0.000 1.267 138 K HN 0.601 nan 8.250 nan 0.000 0.448 139 Q N 1.066 120.838 119.800 -0.046 0.000 2.361 139 Q HA 0.226 4.564 4.340 -0.003 0.000 0.276 139 Q C -0.828 175.259 176.000 0.146 0.000 1.022 139 Q CA 0.210 56.028 55.803 0.026 0.000 0.898 139 Q CB 0.471 29.192 28.738 -0.028 0.000 1.246 139 Q HN 0.245 nan 8.270 nan 0.000 0.410 140 L N 5.739 127.056 121.223 0.157 0.000 2.377 140 L HA 0.474 4.813 4.340 -0.003 0.000 0.270 140 L C -1.639 175.362 176.870 0.218 0.000 0.991 140 L CA -0.227 54.744 54.840 0.219 0.000 0.851 140 L CB 1.388 43.509 42.059 0.103 0.000 1.218 140 L HN 0.601 nan 8.230 nan 0.000 0.420 141 I N 5.198 125.898 120.570 0.217 0.000 2.359 141 I HA 0.310 4.478 4.170 -0.003 0.000 0.294 141 I C -1.052 175.181 176.117 0.194 0.000 0.987 141 I CA -0.384 61.018 61.300 0.169 0.000 1.225 141 I CB 1.364 39.409 38.000 0.074 0.000 1.366 141 I HN 0.490 nan 8.210 nan 0.000 0.466 142 Y N 5.810 126.031 120.300 -0.131 0.000 2.328 142 Y HA 0.574 5.123 4.550 -0.003 0.000 0.337 142 Y C -0.234 175.478 175.900 -0.314 0.000 0.966 142 Y CA -0.822 57.025 58.100 -0.422 0.000 1.136 142 Y CB 1.656 39.825 38.460 -0.485 0.000 1.170 142 Y HN 0.492 nan 8.280 nan 0.000 0.470 143 S N 9.221 124.494 115.700 -0.711 0.000 2.622 143 S HA 0.515 4.983 4.470 -0.003 0.000 0.283 143 S C -2.828 171.428 174.600 -0.573 0.000 1.197 143 S CA -1.698 56.245 58.200 -0.429 0.000 1.146 143 S CB 0.271 63.434 63.200 -0.062 0.000 1.007 143 S HN 0.488 nan 8.310 nan 0.000 0.478 144 P HA 0.061 nan 4.420 nan 0.000 0.269 144 P C -0.171 177.120 177.300 -0.015 0.000 1.217 144 P CA -0.243 62.659 63.100 -0.329 0.000 0.783 144 P CB 0.260 31.915 31.700 -0.075 0.000 0.898 145 N N 1.398 120.024 118.700 -0.123 0.000 2.329 145 N HA -0.120 4.619 4.740 -0.003 0.000 0.237 145 N C 0.011 175.354 175.510 -0.279 0.000 1.258 145 N CA -0.177 52.752 53.050 -0.203 0.000 0.866 145 N CB -0.270 37.979 38.487 -0.396 0.000 1.102 145 N HN 0.652 nan 8.380 nan 0.000 0.440 146 H N -3.055 115.886 119.070 -0.214 0.000 4.089 146 H HA -0.214 4.341 4.556 -0.003 0.000 0.142 146 H C -0.554 174.700 175.328 -0.125 0.000 0.778 146 H CA 1.032 56.902 56.048 -0.297 0.000 1.258 146 H CB -1.333 28.280 29.762 -0.248 0.000 0.810 146 H HN 0.554 nan 8.280 nan 0.000 0.487 150 G N -0.216 108.753 108.800 0.283 0.000 2.342 150 G HA2 0.501 4.459 3.960 -0.003 0.000 0.297 150 G HA3 0.501 4.459 3.960 -0.003 0.000 0.297 150 G C -2.032 173.194 174.900 0.543 0.000 1.313 150 G CA -0.402 44.881 45.100 0.305 0.000 0.830 150 G HN 0.976 nan 8.290 nan 0.000 0.506 151 F N -2.305 117.900 119.950 0.425 0.000 2.770 151 F HA 0.851 5.377 4.527 -0.003 0.000 0.313 151 F C -1.615 174.383 175.800 0.331 0.000 1.154 151 F CA -1.298 56.850 58.000 0.247 0.000 0.923 151 F CB 1.524 40.593 39.000 0.115 0.000 1.301 151 F HN 0.930 nan 8.300 nan 0.000 0.449 152 V N 1.378 121.546 119.914 0.423 0.000 3.087 152 V HA 0.528 4.646 4.120 -0.003 0.000 0.306 152 V C -1.732 174.534 176.094 0.286 0.000 1.187 152 V CA -0.671 61.811 62.300 0.303 0.000 0.999 152 V CB 2.147 34.131 31.823 0.267 0.000 1.049 152 V HN 1.017 nan 8.190 nan 0.000 0.431 153 N N 6.061 124.898 118.700 0.229 0.000 2.500 153 N HA 0.469 5.207 4.740 -0.003 0.000 0.236 153 N C -1.786 173.782 175.510 0.097 0.000 1.022 153 N CA -2.116 51.026 53.050 0.152 0.000 0.935 153 N CB 1.665 40.242 38.487 0.150 0.000 1.147 153 N HN 0.496 nan 8.380 nan 0.000 0.512 154 P HA 0.038 nan 4.420 nan 0.000 0.249 154 P C 0.220 177.541 177.300 0.035 0.000 1.229 154 P CA 0.282 63.413 63.100 0.053 0.000 0.788 154 P CB 0.044 31.775 31.700 0.051 0.000 1.072 155 T N -1.673 112.901 114.554 0.034 0.000 2.849 155 T HA 0.243 4.591 4.350 -0.003 0.000 0.276 155 T C 0.697 175.413 174.700 0.025 0.000 0.971 155 T CA -0.402 61.712 62.100 0.023 0.000 0.949 155 T CB 0.601 69.478 68.868 0.015 0.000 1.093 155 T HN -0.126 nan 8.240 nan 0.000 0.545 156 D N -1.282 119.129 120.400 0.019 0.000 2.342 156 D HA 0.209 4.847 4.640 -0.003 0.000 0.221 156 D C 0.054 176.366 176.300 0.021 0.000 1.101 156 D CA -0.267 53.745 54.000 0.019 0.000 0.837 156 D CB -0.084 40.724 40.800 0.013 0.000 0.938 156 D HN 0.521 nan 8.370 nan 0.000 0.508 157 K N -0.610 119.804 120.400 0.023 0.000 2.469 157 K HA 0.392 4.710 4.320 -0.003 0.000 0.254 157 K C -0.790 175.830 176.600 0.033 0.000 0.939 157 K CA -0.752 55.549 56.287 0.023 0.000 0.812 157 K CB 2.074 34.582 32.500 0.012 0.000 1.301 157 K HN -0.196 nan 8.250 nan 0.000 0.433 158 T N 2.577 117.155 114.554 0.039 0.000 2.888 158 T HA 0.206 4.554 4.350 -0.003 0.000 0.301 158 T C -0.137 174.585 174.700 0.035 0.000 1.001 158 T CA 0.083 62.215 62.100 0.054 0.000 1.147 158 T CB 0.020 68.926 68.868 0.063 0.000 0.931 158 T HN 0.227 nan 8.240 nan 0.000 0.541 159 L N 5.937 127.183 121.223 0.039 0.000 2.381 159 L HA 0.515 4.853 4.340 -0.003 0.000 0.268 159 L C -2.185 174.678 176.870 -0.011 0.000 0.997 159 L CA -2.485 52.354 54.840 -0.001 0.000 0.818 159 L CB 2.488 44.538 42.059 -0.015 0.000 1.310 159 L HN 0.404 nan 8.230 nan 0.000 0.416 160 P HA 0.469 nan 4.420 nan 0.000 0.281 160 P C -1.143 176.037 177.300 -0.200 0.000 1.249 160 P CA -0.374 62.670 63.100 -0.093 0.000 0.810 160 P CB 2.332 33.965 31.700 -0.112 0.000 1.008 161 I N 0.531 120.954 120.570 -0.244 0.000 2.842 161 I HA 0.336 4.504 4.170 -0.003 0.000 0.297 161 I C -1.728 174.045 176.117 -0.573 0.000 1.380 161 I CA -1.033 59.991 61.300 -0.459 0.000 1.018 161 I CB 2.306 39.958 38.000 -0.580 0.000 1.311 161 I HN -0.026 nan 8.210 nan 0.000 0.439 162 V N 6.610 126.155 119.914 -0.614 0.000 2.487 162 V HA 0.511 4.629 4.120 -0.003 0.000 0.298 162 V C -0.867 174.753 176.094 -0.790 0.000 1.028 162 V CA -0.401 61.533 62.300 -0.611 0.000 0.860 162 V CB 1.568 33.168 31.823 -0.372 0.000 0.991 162 V HN 0.432 nan 8.190 nan 0.000 0.427 163 F N 3.252 122.897 119.950 -0.508 0.000 2.443 163 F HA 0.709 5.234 4.527 -0.004 0.000 0.335 163 F C 0.042 175.323 175.800 -0.865 0.000 1.104 163 F CA -0.982 56.503 58.000 -0.858 0.000 1.013 163 F CB 1.867 40.009 39.000 -1.430 0.000 1.136 163 F HN 0.149 nan 8.300 nan 0.000 0.470 164 V N 2.904 122.483 119.914 -0.557 0.000 2.448 164 V HA 0.367 4.485 4.120 -0.003 0.000 0.295 164 V C -0.668 175.300 176.094 -0.211 0.000 1.025 164 V CA -0.934 61.165 62.300 -0.335 0.000 0.859 164 V CB 1.323 32.908 31.823 -0.397 0.000 0.988 164 V HN 0.714 nan 8.190 nan 0.000 0.431 168 N N 1.731 120.559 118.700 0.213 0.000 2.604 168 N HA 0.173 4.911 4.740 -0.003 0.000 0.297 168 N C 0.178 175.775 175.510 0.145 0.000 1.266 168 N CA -0.416 52.740 53.050 0.177 0.000 0.961 168 N CB 0.485 39.072 38.487 0.168 0.000 1.166 168 N HN 0.583 nan 8.380 nan 0.000 0.601 169 E N -0.955 119.319 120.200 0.124 0.000 2.150 169 E HA -0.096 4.252 4.350 -0.003 0.000 0.193 169 E C 1.374 178.025 176.600 0.085 0.000 0.985 169 E CA 1.519 57.977 56.400 0.097 0.000 0.814 169 E CB -0.276 29.477 29.700 0.088 0.000 0.752 169 E HN 0.524 nan 8.360 nan 0.000 0.466 170 V N -2.027 117.956 119.914 0.116 0.000 3.608 170 V HA 0.364 4.482 4.120 -0.003 0.000 0.269 170 V C 0.944 177.039 176.094 0.001 0.000 1.245 170 V CA -0.035 62.327 62.300 0.105 0.000 1.138 170 V CB -0.594 31.348 31.823 0.199 0.000 0.841 170 V HN 0.115 nan 8.190 nan 0.000 0.451 171 A N 3.113 125.914 122.820 -0.032 0.000 2.488 171 A HA 0.556 4.874 4.320 -0.003 0.000 0.249 171 A C -1.266 176.138 177.584 -0.300 0.000 1.083 171 A CA -0.780 51.061 52.037 -0.326 0.000 0.768 171 A CB -0.534 18.449 19.000 -0.028 0.000 1.017 171 A HN 0.527 nan 8.150 nan 0.000 0.496 172 P HA 0.096 nan 4.420 nan 0.000 0.272 172 P C -0.713 176.469 177.300 -0.196 0.000 1.254 172 P CA -0.181 62.711 63.100 -0.348 0.000 0.795 172 P CB 0.411 31.800 31.700 -0.519 0.000 1.022 173 D N -0.561 119.728 120.400 -0.185 0.000 2.380 173 D HA 0.312 4.951 4.640 -0.003 0.000 0.230 173 D C -0.726 175.481 176.300 -0.154 0.000 1.154 173 D CA -0.271 53.710 54.000 -0.031 0.000 0.859 173 D CB -0.458 40.364 40.800 0.036 0.000 1.045 173 D HN 0.016 nan 8.370 nan 0.000 0.495 174 F N 3.533 123.470 119.950 -0.021 0.000 2.370 174 F HA 0.314 4.840 4.527 -0.003 0.000 0.319 174 F C -0.938 174.744 175.800 -0.196 0.000 1.129 174 F CA -2.003 55.973 58.000 -0.040 0.000 1.109 174 F CB 0.719 39.753 39.000 0.057 0.000 1.262 174 F HN 0.329 nan 8.300 nan 0.000 0.534 175 P HA -0.217 nan 4.420 nan 0.000 0.216 175 P C 0.850 177.747 177.300 -0.672 0.000 1.153 175 P CA 1.894 64.789 63.100 -0.342 0.000 0.858 175 P CB -0.110 31.421 31.700 -0.282 0.000 0.789 176 Y N -2.442 117.720 120.300 -0.230 0.000 2.490 176 Y HA 0.021 4.569 4.550 -0.003 0.000 0.281 176 Y C 0.891 176.699 175.900 -0.153 0.000 1.174 176 Y CA 0.200 58.179 58.100 -0.202 0.000 1.295 176 Y CB -0.829 37.592 38.460 -0.066 0.000 1.062 176 Y HN 0.154 nan 8.280 nan 0.000 0.522 177 H N -0.794 118.394 119.070 0.197 0.000 2.921 177 H HA -0.184 4.370 4.556 -0.003 0.000 0.281 177 H C 0.509 175.929 175.328 0.153 0.000 1.165 177 H CA 1.072 57.210 56.048 0.151 0.000 1.151 177 H CB -1.837 27.974 29.762 0.081 0.000 1.311 177 H HN 0.621 nan 8.280 nan 0.000 0.361 178 D N -0.616 119.920 120.400 0.226 0.000 2.360 178 D HA 0.243 4.881 4.640 -0.003 0.000 0.210 178 D C 1.874 178.280 176.300 0.176 0.000 1.047 178 D CA 0.890 54.990 54.000 0.166 0.000 0.854 178 D CB 0.230 41.087 40.800 0.095 0.000 0.936 178 D HN 0.547 nan 8.370 nan 0.000 0.514 179 G N -0.930 107.982 108.800 0.186 0.000 2.201 179 G HA2 0.153 4.111 3.960 -0.003 0.000 0.212 179 G HA3 0.153 4.111 3.960 -0.003 0.000 0.212 179 G C 0.759 175.629 174.900 -0.051 0.000 0.994 179 G CA 0.114 45.321 45.100 0.179 0.000 0.644 179 G HN 1.337 nan 8.290 nan 0.000 0.508 183 E N 0.423 120.543 120.200 -0.133 0.000 2.110 183 E HA -0.145 4.204 4.350 -0.003 0.000 0.193 183 E C 1.430 177.807 176.600 -0.371 0.000 0.988 183 E CA 1.804 58.163 56.400 -0.068 0.000 0.804 183 E CB -0.339 29.456 29.700 0.158 0.000 0.745 183 E HN 0.354 nan 8.360 nan 0.000 0.458 184 Y N 0.212 119.935 120.300 -0.963 0.000 2.089 184 Y HA -0.247 4.301 4.550 -0.003 0.000 0.282 184 Y C 1.642 177.110 175.900 -0.719 0.000 1.139 184 Y CA 1.565 58.827 58.100 -1.397 0.000 1.123 184 Y CB -0.537 37.057 38.460 -1.444 0.000 0.980 184 Y HN 0.002 nan 8.280 nan 0.000 0.493 185 F N 0.605 120.272 119.950 -0.471 0.000 2.293 185 F HA -0.143 4.382 4.527 -0.003 0.000 0.300 185 F C 2.717 178.368 175.800 -0.248 0.000 1.086 185 F CA 1.698 59.461 58.000 -0.396 0.000 1.375 185 F CB -0.936 37.981 39.000 -0.139 0.000 1.045 185 F HN 0.179 nan 8.300 nan 0.000 0.516 186 Q N 0.063 119.846 119.800 -0.028 0.000 2.172 186 Q HA -0.068 4.270 4.340 -0.003 0.000 0.200 186 Q C 2.272 178.257 176.000 -0.026 0.000 0.964 186 Q CA 1.226 57.029 55.803 0.001 0.000 0.855 186 Q CB -0.115 28.640 28.738 0.027 0.000 0.918 186 Q HN 0.347 nan 8.270 nan 0.000 0.444 187 A N -0.088 122.679 122.820 -0.088 0.000 1.898 187 A HA -0.071 4.248 4.320 -0.003 0.000 0.214 187 A C 1.989 179.540 177.584 -0.055 0.000 1.183 187 A CA 1.381 53.397 52.037 -0.035 0.000 0.622 187 A CB -0.428 18.585 19.000 0.022 0.000 0.824 187 A HN 0.398 nan 8.150 nan 0.000 0.444 188 V N -3.084 116.739 119.914 -0.152 0.000 3.307 188 V HA 0.421 4.540 4.120 -0.003 0.000 0.253 188 V C 1.139 177.197 176.094 -0.060 0.000 1.149 188 V CA 0.535 62.769 62.300 -0.109 0.000 1.112 188 V CB -0.835 30.868 31.823 -0.200 0.000 0.777 188 V HN 0.424 nan 8.190 nan 0.000 0.464 189 G N 2.184 110.946 108.800 -0.064 0.000 2.389 189 G HA2 0.649 4.608 3.960 -0.003 0.000 0.328 189 G HA3 0.649 4.608 3.960 -0.003 0.000 0.328 189 G C -2.850 172.049 174.900 -0.002 0.000 1.133 189 G CA -1.510 43.564 45.100 -0.044 0.000 0.891 189 G HN 0.328 nan 8.290 nan 0.000 0.485 190 P HA 0.218 nan 4.420 nan 0.000 0.275 190 P C -0.137 177.196 177.300 0.055 0.000 1.227 190 P CA -0.643 62.481 63.100 0.040 0.000 0.781 190 P CB 1.319 33.049 31.700 0.050 0.000 0.906 191 R N 3.114 123.643 120.500 0.049 0.000 2.623 191 R HA 0.170 4.508 4.340 -0.003 0.000 0.271 191 R C -0.205 176.129 176.300 0.055 0.000 1.043 191 R CA 0.293 56.426 56.100 0.056 0.000 1.083 191 R CB -0.561 29.767 30.300 0.047 0.000 0.974 191 R HN 0.424 nan 8.270 nan 0.000 0.436 192 I N 4.421 125.031 120.570 0.067 0.000 2.315 192 I HA 0.118 4.286 4.170 -0.003 0.000 0.291 192 I C 1.141 177.282 176.117 0.039 0.000 1.006 192 I CA -0.151 61.180 61.300 0.052 0.000 1.265 192 I CB 1.743 39.789 38.000 0.077 0.000 1.387 192 I HN 0.928 nan 8.210 nan 0.000 0.475 193 T N -0.136 114.430 114.554 0.021 0.000 3.022 193 T HA 0.128 4.476 4.350 -0.003 0.000 0.250 193 T C 0.183 174.892 174.700 0.014 0.000 1.060 193 T CA -0.006 62.105 62.100 0.020 0.000 1.013 193 T CB 0.192 69.068 68.868 0.014 0.000 0.982 193 T HN 0.517 nan 8.240 nan 0.000 0.508 194 D N -0.042 120.362 120.400 0.006 0.000 2.591 194 D HA 0.262 4.900 4.640 -0.003 0.000 0.222 194 D C 0.623 176.921 176.300 -0.004 0.000 1.360 194 D CA -0.536 53.465 54.000 0.002 0.000 0.967 194 D CB 1.161 41.957 40.800 -0.006 0.000 1.456 194 D HN 0.070 nan 8.370 nan 0.000 0.588 195 L N 2.639 123.868 121.223 0.010 0.000 2.265 195 L HA -0.020 4.318 4.340 -0.003 0.000 0.215 195 L C 1.685 178.553 176.870 -0.003 0.000 1.117 195 L CA 0.719 55.568 54.840 0.014 0.000 0.782 195 L CB -0.094 41.986 42.059 0.034 0.000 0.914 195 L HN 0.365 nan 8.230 nan 0.000 0.441 196 N N -0.415 118.281 118.700 -0.007 0.000 2.336 196 N HA -0.027 4.711 4.740 -0.003 0.000 0.189 196 N C 0.226 175.718 175.510 -0.030 0.000 1.113 196 N CA 0.334 53.376 53.050 -0.014 0.000 0.858 196 N CB 0.183 38.667 38.487 -0.006 0.000 0.970 196 N HN 0.175 nan 8.380 nan 0.000 0.471 197 N N 0.804 119.480 118.700 -0.040 0.000 2.726 197 N HA 0.216 4.954 4.740 -0.003 0.000 0.253 197 N C -0.977 174.482 175.510 -0.086 0.000 1.530 197 N CA -0.173 52.844 53.050 -0.056 0.000 0.772 197 N CB 0.177 38.642 38.487 -0.037 0.000 1.220 197 N HN -0.046 nan 8.380 nan 0.000 0.508 198 L N 1.458 122.597 121.223 -0.140 0.000 2.483 198 L HA 0.295 4.633 4.340 -0.003 0.000 0.275 198 L C -1.335 175.396 176.870 -0.231 0.000 1.220 198 L CA -1.078 53.621 54.840 -0.236 0.000 0.833 198 L CB 0.054 41.847 42.059 -0.443 0.000 1.102 198 L HN 0.321 nan 8.230 nan 0.000 0.490 199 P HA 0.092 nan 4.420 nan 0.000 0.274 199 P C -1.039 176.161 177.300 -0.167 0.000 1.231 199 P CA -0.484 62.536 63.100 -0.133 0.000 0.790 199 P CB 0.843 32.510 31.700 -0.055 0.000 0.951 200 E N 1.585 121.732 120.200 -0.088 0.000 2.283 200 E HA 0.286 4.634 4.350 -0.003 0.000 0.278 200 E C -0.463 176.135 176.600 -0.004 0.000 1.027 200 E CA -0.648 55.718 56.400 -0.058 0.000 0.843 200 E CB 0.395 30.070 29.700 -0.041 0.000 1.062 200 E HN 0.339 nan 8.360 nan 0.000 0.401 201 L N 3.315 124.558 121.223 0.034 0.000 2.417 201 L HA 0.259 4.598 4.340 -0.003 0.000 0.268 201 L C 0.705 177.586 176.870 0.018 0.000 1.158 201 L CA -0.307 54.560 54.840 0.045 0.000 0.819 201 L CB 1.054 43.150 42.059 0.062 0.000 1.112 201 L HN 0.681 nan 8.230 nan 0.000 0.458 202 T N -2.440 112.121 114.554 0.013 0.000 2.945 202 T HA 0.258 4.606 4.350 -0.003 0.000 0.286 202 T C 0.846 175.551 174.700 0.009 0.000 1.025 202 T CA -0.915 61.191 62.100 0.009 0.000 1.039 202 T CB 1.257 70.131 68.868 0.011 0.000 1.068 202 T HN 0.432 nan 8.240 nan 0.000 0.497 203 N N 0.760 119.466 118.700 0.010 0.000 2.205 203 N HA -0.076 4.662 4.740 -0.003 0.000 0.186 203 N C 2.125 177.646 175.510 0.020 0.000 1.015 203 N CA 1.485 54.542 53.050 0.013 0.000 0.862 203 N CB -0.859 37.635 38.487 0.012 0.000 0.986 203 N HN 0.830 nan 8.380 nan 0.000 0.429 204 A N 1.121 123.953 122.820 0.020 0.000 1.873 204 A HA -0.166 4.152 4.320 -0.003 0.000 0.215 204 A C 2.181 179.784 177.584 0.033 0.000 1.186 204 A CA 1.272 53.324 52.037 0.026 0.000 0.616 204 A CB -0.592 18.421 19.000 0.023 0.000 0.823 204 A HN 0.316 nan 8.150 nan 0.000 0.442 205 Q N -0.603 119.212 119.800 0.024 0.000 2.096 205 Q HA -0.163 4.175 4.340 -0.003 0.000 0.204 205 Q C 2.392 178.414 176.000 0.036 0.000 0.982 205 Q CA 1.615 57.431 55.803 0.022 0.000 0.850 205 Q CB -0.201 28.537 28.738 0.001 0.000 0.901 205 Q HN 0.570 nan 8.270 nan 0.000 0.422 206 R N 0.077 120.589 120.500 0.019 0.000 2.073 206 R HA -0.094 4.244 4.340 -0.003 0.000 0.234 206 R C 2.293 178.653 176.300 0.099 0.000 1.134 206 R CA 1.237 57.354 56.100 0.029 0.000 0.952 206 R CB -0.420 29.882 30.300 0.004 0.000 0.850 206 R HN 0.231 nan 8.270 nan 0.000 0.433 207 A N 1.318 124.183 122.820 0.074 0.000 1.898 207 A HA -0.067 4.251 4.320 -0.003 0.000 0.216 207 A C 2.389 180.030 177.584 0.095 0.000 1.181 207 A CA 1.564 53.648 52.037 0.078 0.000 0.620 207 A CB -0.544 18.487 19.000 0.051 0.000 0.819 207 A HN 0.384 nan 8.150 nan 0.000 0.442 208 A N -1.285 121.591 122.820 0.094 0.000 1.978 208 A HA -0.096 4.222 4.320 -0.003 0.000 0.220 208 A C 1.977 179.642 177.584 0.134 0.000 1.170 208 A CA 1.597 53.692 52.037 0.097 0.000 0.636 208 A CB -0.736 18.308 19.000 0.073 0.000 0.810 208 A HN 0.599 nan 8.150 nan 0.000 0.448 209 F N 0.772 120.717 119.950 -0.009 0.000 2.126 209 F HA -0.161 4.365 4.527 -0.002 0.000 0.299 209 F C 2.483 178.341 175.800 0.096 0.000 1.096 209 F CA 1.240 59.242 58.000 0.004 0.000 1.255 209 F CB -0.327 38.651 39.000 -0.037 0.000 0.997 209 F HN 0.261 nan 8.300 nan 0.000 0.479 210 A N -0.845 122.044 122.820 0.115 0.000 1.878 210 A HA -0.070 4.248 4.320 -0.003 0.000 0.213 210 A C 2.294 179.873 177.584 -0.009 0.000 1.192 210 A CA 1.488 53.529 52.037 0.006 0.000 0.619 210 A CB -1.229 17.795 19.000 0.039 0.000 0.837 210 A HN 0.428 nan 8.150 nan 0.000 0.446 211 S N -0.591 115.129 115.700 0.034 0.000 2.436 211 S HA -0.044 4.424 4.470 -0.003 0.000 0.228 211 S C 1.429 176.051 174.600 0.036 0.000 1.014 211 S CA 1.054 59.270 58.200 0.026 0.000 0.950 211 S CB -0.233 62.988 63.200 0.036 0.000 0.784 211 S HN 0.475 nan 8.310 nan 0.000 0.504 212 E N 1.411 121.661 120.200 0.083 0.000 2.427 212 E HA 0.200 4.548 4.350 -0.003 0.000 0.196 212 E C 2.165 178.871 176.600 0.177 0.000 1.028 212 E CA 0.701 57.196 56.400 0.158 0.000 0.864 212 E CB -0.266 29.584 29.700 0.249 0.000 0.813 212 E HN 0.692 nan 8.360 nan 0.000 0.514 213 A N 2.009 124.843 122.820 0.024 0.000 1.933 213 A HA -0.108 4.210 4.320 -0.003 0.000 0.218 213 A C -0.339 177.123 177.584 -0.203 0.000 1.175 213 A CA 1.036 52.944 52.037 -0.216 0.000 0.628 213 A CB -1.288 17.482 19.000 -0.383 0.000 0.814 213 A HN 0.146 nan 8.150 nan 0.000 0.444 214 P HA -0.134 nan 4.420 nan 0.000 0.218 214 P C 1.391 178.590 177.300 -0.168 0.000 1.149 214 P CA 1.422 64.409 63.100 -0.189 0.000 0.817 214 P CB -0.045 31.565 31.700 -0.149 0.000 0.785 215 K N -0.931 119.387 120.400 -0.137 0.000 2.211 215 K HA -0.157 4.161 4.320 -0.003 0.000 0.204 215 K C 0.513 176.940 176.600 -0.288 0.000 1.047 215 K CA 1.310 57.454 56.287 -0.238 0.000 0.935 215 K CB -0.257 32.023 32.500 -0.366 0.000 0.728 215 K HN 0.191 nan 8.250 nan 0.000 0.452 216 Y N -0.511 119.783 120.300 -0.011 0.000 2.681 216 Y HA 0.281 4.830 4.550 -0.003 0.000 0.267 216 Y C 0.865 176.584 175.900 -0.303 0.000 1.166 216 Y CA -0.084 57.997 58.100 -0.033 0.000 1.209 216 Y CB 0.987 39.264 38.460 -0.307 0.000 1.161 216 Y HN 0.180 nan 8.280 nan 0.000 0.534 217 G N 1.254 109.676 108.800 -0.630 0.000 2.221 217 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.265 217 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.265 217 G C -0.294 174.343 174.900 -0.438 0.000 1.041 217 G CA 0.197 44.539 45.100 -1.263 0.000 0.807 217 G HN 0.398 nan 8.290 nan 0.000 0.502 218 I N -0.044 120.305 120.570 -0.368 0.000 2.466 218 I HA 0.315 4.484 4.170 -0.003 0.000 0.289 218 I C -0.691 175.276 176.117 -0.250 0.000 1.026 218 I CA -1.137 59.956 61.300 -0.344 0.000 1.078 218 I CB 1.858 39.468 38.000 -0.649 0.000 1.249 218 I HN -0.109 nan 8.210 nan 0.000 0.429 219 N N 5.182 123.820 118.700 -0.102 0.000 2.420 219 N HA 0.222 4.961 4.740 -0.003 0.000 0.249 219 N C -0.664 174.861 175.510 0.024 0.000 1.033 219 N CA -0.327 52.697 53.050 -0.045 0.000 0.944 219 N CB 1.278 39.751 38.487 -0.023 0.000 1.113 219 N HN 0.466 nan 8.380 nan 0.000 0.502 220 Q N 1.575 121.341 119.800 -0.056 0.000 2.348 220 Q HA 0.324 4.662 4.340 -0.003 0.000 0.265 220 Q C -0.532 175.342 176.000 -0.210 0.000 0.998 220 Q CA -0.723 55.011 55.803 -0.116 0.000 0.831 220 Q CB 0.753 29.329 28.738 -0.269 0.000 1.251 220 Q HN 0.586 nan 8.270 nan 0.000 0.456 221 S N 1.956 117.331 115.700 -0.542 0.000 2.579 221 S HA 0.225 4.694 4.470 -0.003 0.000 0.275 221 S C 0.687 175.051 174.600 -0.393 0.000 1.345 221 S CA 0.068 57.730 58.200 -0.896 0.000 1.031 221 S CB 1.086 63.418 63.200 -1.447 0.000 0.892 221 S HN 0.776 nan 8.310 nan 0.000 0.529 222 S N -0.293 115.220 115.700 -0.313 0.000 2.523 222 S HA 0.263 4.731 4.470 -0.003 0.000 0.217 222 S C -0.107 174.539 174.600 0.077 0.000 0.996 222 S CA -0.553 57.622 58.200 -0.042 0.000 0.921 222 S CB -0.631 62.603 63.200 0.056 0.000 0.829 222 S HN 0.959 nan 8.310 nan 0.000 0.495 223 Y N -1.736 118.495 120.300 -0.115 0.000 2.588 223 Y HA 0.761 5.309 4.550 -0.002 0.000 0.343 223 Y C -0.331 175.521 175.900 -0.079 0.000 1.065 223 Y CA -2.743 55.326 58.100 -0.052 0.000 1.038 223 Y CB 0.033 38.475 38.460 -0.031 0.000 1.297 223 Y HN -0.035 nan 8.280 nan 0.000 0.467 227 Y N 0.453 120.511 120.300 -0.404 0.000 2.467 227 Y HA 0.421 4.970 4.550 -0.002 0.000 0.250 227 Y C 0.257 175.997 175.900 -0.266 0.000 1.155 227 Y CA 0.015 57.921 58.100 -0.324 0.000 1.249 227 Y CB 1.093 39.330 38.460 -0.373 0.000 1.146 227 Y HN -0.150 nan 8.280 nan 0.000 0.524 228 V N 0.585 120.428 119.914 -0.119 0.000 2.513 228 V HA 0.264 4.382 4.120 -0.003 0.000 0.299 228 V C 0.486 176.544 176.094 -0.059 0.000 1.035 228 V CA -0.555 61.665 62.300 -0.134 0.000 0.889 228 V CB 2.036 33.694 31.823 -0.275 0.000 0.988 228 V HN 0.057 nan 8.190 nan 0.000 0.440 229 N N 1.966 120.642 118.700 -0.041 0.000 2.571 229 N HA 0.084 4.822 4.740 -0.003 0.000 0.195 229 N C 0.442 175.941 175.510 -0.019 0.000 1.040 229 N CA 1.041 54.082 53.050 -0.015 0.000 0.890 229 N CB 0.704 39.189 38.487 -0.003 0.000 1.233 229 N HN 0.877 nan 8.380 nan 0.000 0.435 230 T N -1.661 112.867 114.554 -0.044 0.000 2.883 230 T HA 0.604 4.953 4.350 -0.003 0.000 0.301 230 T C -0.733 173.913 174.700 -0.091 0.000 1.158 230 T CA -0.824 61.245 62.100 -0.052 0.000 1.007 230 T CB 1.567 70.402 68.868 -0.055 0.000 1.186 230 T HN 0.005 nan 8.240 nan 0.000 0.499 231 I N 1.841 122.376 120.570 -0.058 0.000 2.447 231 I HA 0.579 4.747 4.170 -0.003 0.000 0.287 231 I C -0.152 175.950 176.117 -0.026 0.000 1.023 231 I CA -0.798 60.473 61.300 -0.048 0.000 1.083 231 I CB 1.956 39.971 38.000 0.025 0.000 1.245 231 I HN 0.776 nan 8.210 nan 0.000 0.434 232 S N 3.280 118.938 115.700 -0.070 0.000 2.566 232 S HA 0.393 4.861 4.470 -0.003 0.000 0.298 232 S C -0.141 174.551 174.600 0.153 0.000 1.083 232 S CA -0.658 57.559 58.200 0.029 0.000 0.978 232 S CB 1.507 64.716 63.200 0.015 0.000 1.073 232 S HN 0.722 nan 8.310 nan 0.000 0.491 233 D N 1.018 121.513 120.400 0.158 0.000 2.388 233 D HA 0.208 4.846 4.640 -0.003 0.000 0.221 233 D C 0.162 176.556 176.300 0.156 0.000 1.133 233 D CA -0.205 53.890 54.000 0.158 0.000 0.831 233 D CB -0.323 40.542 40.800 0.108 0.000 0.962 233 D HN 0.465 nan 8.370 nan 0.000 0.502 234 K N 0.989 121.517 120.400 0.213 0.000 2.356 234 K HA 0.435 4.754 4.320 -0.003 0.000 0.243 234 K C -0.346 176.331 176.600 0.129 0.000 1.072 234 K CA -0.846 55.532 56.287 0.152 0.000 1.014 234 K CB -0.070 32.508 32.500 0.130 0.000 1.523 234 K HN 0.200 nan 8.250 nan 0.000 0.455 235 L N 3.634 124.893 121.223 0.059 0.000 2.500 235 L HA 0.264 4.602 4.340 -0.003 0.000 0.272 235 L C -2.174 174.586 176.870 -0.183 0.000 1.149 235 L CA -1.417 53.381 54.840 -0.069 0.000 0.897 235 L CB 0.511 42.554 42.059 -0.026 0.000 1.178 235 L HN 0.473 nan 8.230 nan 0.000 0.473 236 P HA 0.151 nan 4.420 nan 0.000 0.272 236 P C 0.007 177.207 177.300 -0.166 0.000 1.223 236 P CA -0.091 62.856 63.100 -0.256 0.000 0.784 236 P CB 0.819 32.317 31.700 -0.337 0.000 0.923 237 A N 1.458 124.213 122.820 -0.108 0.000 1.969 237 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 237 A C 2.145 179.680 177.584 -0.081 0.000 1.169 237 A CA 1.652 53.641 52.037 -0.081 0.000 0.635 237 A CB -1.266 17.701 19.000 -0.054 0.000 0.810 237 A HN 0.585 nan 8.150 nan 0.000 0.445 238 Q N -0.532 119.223 119.800 -0.075 0.000 2.124 238 Q HA -0.137 4.202 4.340 -0.003 0.000 0.202 238 Q C 1.837 177.786 176.000 -0.086 0.000 0.977 238 Q CA 1.616 57.388 55.803 -0.052 0.000 0.850 238 Q CB -1.132 27.597 28.738 -0.015 0.000 0.901 238 Q HN 0.587 nan 8.270 nan 0.000 0.429 239 I N 1.859 122.349 120.570 -0.134 0.000 2.252 239 I HA 0.035 4.203 4.170 -0.003 0.000 0.245 239 I C 2.763 178.735 176.117 -0.241 0.000 1.102 239 I CA 0.876 62.031 61.300 -0.242 0.000 1.385 239 I CB -1.810 36.036 38.000 -0.257 0.000 1.064 239 I HN 0.466 nan 8.210 nan 0.000 0.414 240 A N 0.310 123.031 122.820 -0.164 0.000 1.969 240 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 240 A C 2.248 179.774 177.584 -0.096 0.000 1.169 240 A CA 1.261 53.225 52.037 -0.121 0.000 0.635 240 A CB -0.526 18.424 19.000 -0.084 0.000 0.810 240 A HN 0.352 nan 8.150 nan 0.000 0.445 241 K N -0.461 119.882 120.400 -0.094 0.000 2.505 241 K HA 0.335 4.653 4.320 -0.003 0.000 0.192 241 K C 0.263 176.810 176.600 -0.088 0.000 1.025 241 K CA -0.182 56.053 56.287 -0.087 0.000 1.086 241 K CB -0.857 31.604 32.500 -0.066 0.000 0.840 241 K HN 0.585 nan 8.250 nan 0.000 0.514 242 L N 2.612 123.779 121.223 -0.093 0.000 2.410 242 L HA 0.191 4.529 4.340 -0.003 0.000 0.273 242 L C 0.309 177.192 176.870 0.022 0.000 1.152 242 L CA 0.069 54.888 54.840 -0.035 0.000 0.855 242 L CB 0.522 42.502 42.059 -0.130 0.000 1.129 242 L HN 0.183 nan 8.230 nan 0.000 0.463 243 K N 1.254 121.683 120.400 0.047 0.000 2.587 243 K HA 0.477 4.795 4.320 -0.003 0.000 0.276 243 K C -1.145 175.234 176.600 -0.368 0.000 0.956 243 K CA -1.133 55.085 56.287 -0.115 0.000 0.857 243 K CB 1.867 34.229 32.500 -0.230 0.000 1.431 243 K HN 0.545 nan 8.250 nan 0.000 0.420 244 N N 0.236 118.596 118.700 -0.567 0.000 2.785 244 N HA 0.213 4.952 4.740 -0.003 0.000 0.224 244 N C -0.874 174.599 175.510 -0.061 0.000 1.448 244 N CA -0.280 52.490 53.050 -0.467 0.000 0.748 244 N CB 1.080 38.930 38.487 -1.061 0.000 1.385 244 N HN 0.661 nan 8.380 nan 0.000 0.538 245 D N -0.152 120.239 120.400 -0.014 0.000 2.183 245 D HA -0.109 4.529 4.640 -0.003 0.000 0.203 245 D C 1.678 177.957 176.300 -0.036 0.000 0.969 245 D CA 0.701 54.717 54.000 0.027 0.000 0.842 245 D CB 0.408 41.292 40.800 0.139 0.000 0.957 245 D HN 0.348 nan 8.370 nan 0.000 0.484 246 K N 0.777 121.160 120.400 -0.027 0.000 2.020 246 K HA -0.154 4.165 4.320 -0.003 0.000 0.212 246 K C 1.490 178.042 176.600 -0.081 0.000 1.050 246 K CA 1.633 57.899 56.287 -0.036 0.000 0.929 246 K CB -0.612 31.878 32.500 -0.018 0.000 0.714 246 K HN 0.173 nan 8.250 nan 0.000 0.443 247 D N -0.083 120.273 120.400 -0.074 0.000 2.144 247 D HA -0.063 4.575 4.640 -0.003 0.000 0.200 247 D C 1.910 177.954 176.300 -0.427 0.000 0.978 247 D CA 1.150 55.068 54.000 -0.137 0.000 0.833 247 D CB -0.379 40.448 40.800 0.045 0.000 0.961 247 D HN 0.220 nan 8.370 nan 0.000 0.470 248 L N 1.457 122.304 121.223 -0.627 0.000 1.994 248 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 248 L C 1.991 178.513 176.870 -0.579 0.000 1.071 248 L CA 1.814 56.074 54.840 -0.967 0.000 0.745 248 L CB -0.548 40.779 42.059 -1.220 0.000 0.892 248 L HN -0.069 nan 8.230 nan 0.000 0.431 249 E N -0.749 119.270 120.200 -0.303 0.000 2.097 249 E HA -0.244 4.104 4.350 -0.003 0.000 0.196 249 E C 1.141 177.656 176.600 -0.142 0.000 1.000 249 E CA 0.906 57.241 56.400 -0.109 0.000 0.804 249 E CB -0.129 29.563 29.700 -0.013 0.000 0.740 249 E HN 0.235 nan 8.360 nan 0.000 0.454 253 E N 0.786 120.964 120.200 -0.036 0.000 2.085 253 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 253 E C 1.982 178.616 176.600 0.058 0.000 0.994 253 E CA 2.164 58.567 56.400 0.006 0.000 0.801 253 E CB 0.064 29.761 29.700 -0.005 0.000 0.743 253 E HN 0.453 nan 8.360 nan 0.000 0.453 254 V N 0.994 120.966 119.914 0.096 0.000 2.295 254 V HA -0.270 3.848 4.120 -0.003 0.000 0.246 254 V C 2.281 178.502 176.094 0.211 0.000 1.049 254 V CA 1.669 64.074 62.300 0.175 0.000 1.024 254 V CB -0.372 31.619 31.823 0.280 0.000 0.648 254 V HN 0.333 nan 8.190 nan 0.000 0.447 255 I N -0.167 120.538 120.570 0.224 0.000 2.163 255 I HA -0.285 3.884 4.170 -0.003 0.000 0.243 255 I C 2.553 178.787 176.117 0.195 0.000 1.085 255 I CA 1.833 63.269 61.300 0.226 0.000 1.347 255 I CB -0.415 37.691 38.000 0.176 0.000 1.044 255 I HN 0.376 nan 8.210 nan 0.000 0.408 256 E N 0.747 121.016 120.200 0.115 0.000 2.077 256 E HA -0.209 4.139 4.350 -0.003 0.000 0.193 256 E C 2.340 178.981 176.600 0.068 0.000 0.989 256 E CA 1.290 57.734 56.400 0.072 0.000 0.800 256 E CB -0.182 29.538 29.700 0.033 0.000 0.746 256 E HN 0.521 nan 8.360 nan 0.000 0.452 257 A N 0.907 123.778 122.820 0.086 0.000 1.902 257 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 257 A C 1.986 179.616 177.584 0.077 0.000 1.181 257 A CA 1.115 53.193 52.037 0.068 0.000 0.623 257 A CB -0.750 18.296 19.000 0.077 0.000 0.818 257 A HN 0.366 nan 8.150 nan 0.000 0.443 258 F N 1.682 121.650 119.950 0.030 0.000 2.126 258 F HA -0.224 4.301 4.527 -0.003 0.000 0.299 258 F C 1.901 177.713 175.800 0.019 0.000 1.096 258 F CA 2.137 60.153 58.000 0.026 0.000 1.255 258 F CB -0.291 38.726 39.000 0.029 0.000 0.997 258 F HN 0.209 nan 8.300 nan 0.000 0.479 259 N N 0.585 119.244 118.700 -0.068 0.000 2.244 259 N HA -0.103 4.636 4.740 -0.003 0.000 0.183 259 N C 1.720 177.120 175.510 -0.184 0.000 1.016 259 N CA 1.027 53.978 53.050 -0.165 0.000 0.866 259 N CB -0.395 38.099 38.487 0.011 0.000 0.980 259 N HN 0.411 nan 8.380 nan 0.000 0.430 260 R N -0.297 120.132 120.500 -0.117 0.000 2.307 260 R HA 0.078 4.416 4.340 -0.003 0.000 0.199 260 R C 0.933 177.157 176.300 -0.126 0.000 1.000 260 R CA 0.631 56.674 56.100 -0.096 0.000 1.023 260 R CB 0.121 30.393 30.300 -0.047 0.000 0.908 260 R HN 0.256 nan 8.270 nan 0.000 0.473 261 G N 1.318 109.994 108.800 -0.207 0.000 2.176 261 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.232 261 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.232 261 G C -0.203 174.639 174.900 -0.096 0.000 0.986 261 G CA -0.004 44.984 45.100 -0.187 0.000 0.643 261 G HN 0.395 nan 8.290 nan 0.000 0.522 262 D N 0.812 121.179 120.400 -0.054 0.000 2.472 262 D HA 0.311 4.949 4.640 -0.003 0.000 0.248 262 D C 1.351 177.674 176.300 0.038 0.000 1.174 262 D CA 0.410 54.411 54.000 0.002 0.000 0.883 262 D CB 0.830 41.644 40.800 0.023 0.000 1.149 262 D HN 0.136 nan 8.370 nan 0.000 0.488 263 K N 1.442 121.863 120.400 0.036 0.000 2.444 263 K HA 0.001 4.319 4.320 -0.003 0.000 0.193 263 K C 1.800 178.437 176.600 0.062 0.000 1.024 263 K CA 0.639 56.959 56.287 0.056 0.000 1.077 263 K CB -0.150 32.373 32.500 0.037 0.000 0.833 263 K HN 0.612 nan 8.250 nan 0.000 0.517 264 S N 0.051 115.784 115.700 0.055 0.000 2.603 264 S HA 0.060 4.528 4.470 -0.003 0.000 0.220 264 S C 0.734 175.371 174.600 0.061 0.000 0.967 264 S CA 0.081 58.310 58.200 0.048 0.000 0.920 264 S CB -0.695 62.527 63.200 0.038 0.000 0.773 264 S HN 0.286 nan 8.310 nan 0.000 0.529 265 V N -2.703 117.267 119.914 0.093 0.000 3.102 265 V HA 0.885 5.003 4.120 -0.003 0.000 0.312 265 V C -0.636 175.542 176.094 0.140 0.000 1.135 265 V CA -0.489 61.874 62.300 0.105 0.000 1.022 265 V CB 1.475 33.376 31.823 0.129 0.000 1.056 265 V HN 0.116 nan 8.190 nan 0.000 0.436 266 T N 1.165 115.762 114.554 0.073 0.000 2.916 266 T HA 0.678 5.026 4.350 -0.003 0.000 0.298 266 T C -1.124 173.455 174.700 -0.202 0.000 1.031 266 T CA -0.150 61.970 62.100 0.033 0.000 0.993 266 T CB 0.899 69.801 68.868 0.056 0.000 1.045 266 T HN 1.129 nan 8.240 nan 0.000 0.454 267 c N 3.351 121.610 118.600 -0.569 0.000 2.626 267 c HA 1.004 5.572 4.570 -0.003 0.000 0.310 267 c C -0.175 173.585 174.090 -0.551 0.000 1.191 267 c CA -0.551 55.312 56.329 -0.776 0.000 1.517 267 c CB 0.925 42.630 42.510 -1.342 0.000 2.102 267 c HN 1.142 nan 8.230 nan 0.000 0.479 268 S N 0.000 115.534 115.700 -0.277 0.000 2.498 268 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 268 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 268 S CB 0.000 63.262 63.200 0.104 0.000 0.593 268 S HN 0.000 nan 8.310 nan 0.000 0.517