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 2wwt_1_D DATA FIRST_RESID 3 DATA SEQUENCE KFRLIPYKQV DKVSALSEVP MGVEIVEAPA VWRASAKGAG QIIGVIDTGC DATA SEQUENCE QVDHPDLAER IIGGVNLTTD YGGDETNFSD NNGHGTHVAG TVAAAETGSG DATA SEQUENCE VVGVAPKADL FIIKALSGDG SGEMGWIAKA IRYAVDWRGP KGEQMRIITM DATA SEQUENCE SLGGPTDSEE LHDAVKYAVS NNVSVVCAAG NXXXXXXXXX EFAYPAAYNE DATA SEQUENCE VIAVGAVDFD LRLSDFTNTN EEIDIVAPGV GIKSTYLDSG YAELSGTAMA DATA SEQUENCE APHVAGALAL IINLAEDAFK RSLSETEIYA QLVRRATPIG FTAQAEGNGF DATA SEQUENCE LTLDLVERIT GQFTE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.609 176.600 0.015 0.000 0.988 3 K CA 0.000 56.318 56.287 0.051 0.000 0.838 3 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 4 F N 1.870 121.799 119.950 -0.035 0.000 2.493 4 F HA 0.490 5.017 4.527 -0.001 0.000 0.329 4 F C -0.136 175.711 175.800 0.079 0.000 1.126 4 F CA -0.510 57.506 58.000 0.027 0.000 0.937 4 F CB 1.641 40.679 39.000 0.063 0.000 1.146 4 F HN 0.354 nan 8.300 nan 0.000 0.442 5 R N 2.039 122.675 120.500 0.226 0.000 2.795 5 R HA 0.745 5.085 4.340 -0.001 0.000 0.275 5 R C -1.650 174.838 176.300 0.312 0.000 0.981 5 R CA -1.262 54.987 56.100 0.249 0.000 0.917 5 R CB 1.202 31.617 30.300 0.191 0.000 1.202 5 R HN 0.318 nan 8.270 nan 0.000 0.469 6 L N 2.579 123.930 121.223 0.213 0.000 2.640 6 L HA 0.020 4.359 4.340 -0.001 0.000 0.280 6 L C 0.391 177.281 176.870 0.034 0.000 1.229 6 L CA 0.491 55.398 54.840 0.112 0.000 0.919 6 L CB -0.234 41.872 42.059 0.077 0.000 1.168 6 L HN 0.557 nan 8.230 nan 0.000 0.496 7 I N 6.391 126.884 120.570 -0.128 0.000 2.742 7 I HA -0.040 4.129 4.170 -0.001 0.000 0.287 7 I C -1.652 174.297 176.117 -0.281 0.000 1.186 7 I CA -1.306 59.697 61.300 -0.495 0.000 1.417 7 I CB 0.053 37.825 38.000 -0.380 0.000 1.377 7 I HN 0.502 nan 8.210 nan 0.000 0.556 8 P HA 0.090 nan 4.420 nan 0.000 0.268 8 P C -1.400 175.917 177.300 0.029 0.000 1.208 8 P CA 0.296 63.279 63.100 -0.196 0.000 0.777 8 P CB 0.325 31.921 31.700 -0.174 0.000 0.875 9 Y N -2.482 117.890 120.300 0.119 0.000 2.521 9 Y HA 0.531 5.080 4.550 -0.001 0.000 0.328 9 Y C -0.824 175.142 175.900 0.109 0.000 1.151 9 Y CA -1.432 56.777 58.100 0.181 0.000 1.054 9 Y CB 0.880 39.341 38.460 0.002 0.000 1.338 9 Y HN 0.112 nan 8.280 nan 0.000 0.453 10 K N 1.985 122.456 120.400 0.118 0.000 2.126 10 K HA 0.287 4.606 4.320 -0.001 0.000 0.257 10 K C -0.713 175.931 176.600 0.074 0.000 1.007 10 K CA -0.932 55.329 56.287 -0.043 0.000 0.928 10 K CB 1.002 33.403 32.500 -0.164 0.000 1.013 10 K HN 0.734 nan 8.250 nan 0.000 0.473 11 Q N 2.459 122.269 119.800 0.017 0.000 2.425 11 Q HA 0.128 4.467 4.340 -0.001 0.000 0.254 11 Q C 0.203 176.196 176.000 -0.012 0.000 1.032 11 Q CA -0.258 55.557 55.803 0.020 0.000 0.798 11 Q CB 1.173 29.920 28.738 0.015 0.000 1.210 11 Q HN 0.535 nan 8.270 nan 0.000 0.491 12 V N 2.312 122.225 119.914 -0.002 0.000 2.548 12 V HA -0.080 4.039 4.120 -0.001 0.000 0.249 12 V C 0.767 176.864 176.094 0.005 0.000 1.055 12 V CA 1.711 64.010 62.300 -0.001 0.000 1.065 12 V CB -0.546 31.288 31.823 0.018 0.000 0.681 12 V HN 0.831 nan 8.190 nan 0.000 0.462 13 D N -1.110 119.293 120.400 0.005 0.000 2.710 13 D HA 0.218 4.857 4.640 -0.001 0.000 0.276 13 D C -1.249 175.046 176.300 -0.007 0.000 1.267 13 D CA -0.714 53.291 54.000 0.009 0.000 0.772 13 D CB 2.246 43.062 40.800 0.027 0.000 1.299 13 D HN 0.069 nan 8.370 nan 0.000 0.421 14 K N 1.040 121.451 120.400 0.018 0.000 2.413 14 K HA 0.548 4.868 4.320 -0.001 0.000 0.257 14 K C -1.189 175.466 176.600 0.091 0.000 0.946 14 K CA -0.708 55.604 56.287 0.041 0.000 0.823 14 K CB 1.657 34.198 32.500 0.068 0.000 1.109 14 K HN 0.354 nan 8.250 nan 0.000 0.427 15 V N 1.822 121.821 119.914 0.140 0.000 2.513 15 V HA 0.251 4.371 4.120 -0.001 0.000 0.299 15 V C 1.005 177.242 176.094 0.237 0.000 1.035 15 V CA -0.771 61.625 62.300 0.159 0.000 0.889 15 V CB 1.520 33.422 31.823 0.132 0.000 0.988 15 V HN 0.855 nan 8.190 nan 0.000 0.440 16 S N 1.932 117.739 115.700 0.178 0.000 2.414 16 S HA 0.368 4.837 4.470 -0.001 0.000 0.227 16 S C 0.611 175.357 174.600 0.243 0.000 1.022 16 S CA 1.034 59.339 58.200 0.174 0.000 0.958 16 S CB 0.024 63.285 63.200 0.102 0.000 0.797 16 S HN 1.284 nan 8.310 nan 0.000 0.493 17 A N -0.659 122.283 122.820 0.204 0.000 2.608 17 A HA 0.703 5.022 4.320 -0.001 0.000 0.292 17 A C -1.395 176.153 177.584 -0.061 0.000 1.066 17 A CA -0.672 51.453 52.037 0.147 0.000 0.676 17 A CB 0.766 19.829 19.000 0.106 0.000 1.277 17 A HN 0.263 nan 8.150 nan 0.000 0.413 18 L N -0.068 120.992 121.223 -0.272 0.000 3.252 18 L HA 0.916 5.256 4.340 -0.001 0.000 0.226 18 L C 0.050 176.794 176.870 -0.210 0.000 1.587 18 L CA 0.325 55.012 54.840 -0.255 0.000 1.646 18 L CB 0.804 42.669 42.059 -0.323 0.000 1.734 18 L HN 1.482 nan 8.230 nan 0.000 0.519 19 S N -0.161 115.420 115.700 -0.199 0.000 2.779 19 S HA 0.560 5.030 4.470 -0.001 0.000 0.311 19 S C -1.744 172.812 174.600 -0.073 0.000 0.807 19 S CA -0.429 57.706 58.200 -0.109 0.000 0.761 19 S CB 0.603 63.769 63.200 -0.056 0.000 0.974 19 S HN 0.749 nan 8.310 nan 0.000 0.518 20 E N 1.659 121.836 120.200 -0.039 0.000 2.338 20 E HA 0.221 4.571 4.350 -0.001 0.000 0.277 20 E C -1.707 174.916 176.600 0.039 0.000 1.213 20 E CA -0.418 55.980 56.400 -0.004 0.000 0.946 20 E CB 0.655 30.342 29.700 -0.021 0.000 1.223 20 E HN 0.912 nan 8.360 nan 0.000 0.412 21 V N 3.682 123.633 119.914 0.061 0.000 2.387 21 V HA 0.346 4.465 4.120 -0.001 0.000 0.260 21 V C -1.938 174.186 176.094 0.050 0.000 1.054 21 V CA -1.169 61.187 62.300 0.093 0.000 0.967 21 V CB 0.440 32.320 31.823 0.096 0.000 1.036 21 V HN 0.447 nan 8.190 nan 0.000 0.481 22 P HA 0.173 nan 4.420 nan 0.000 0.269 22 P C 0.932 178.268 177.300 0.060 0.000 1.215 22 P CA -0.059 63.086 63.100 0.076 0.000 0.780 22 P CB 0.605 32.397 31.700 0.153 0.000 0.898 23 M N 1.165 120.734 119.600 -0.052 0.000 2.319 23 M HA -0.079 4.400 4.480 -0.001 0.000 0.265 23 M C 2.026 178.389 176.300 0.106 0.000 1.068 23 M CA 1.651 56.843 55.300 -0.179 0.000 1.118 23 M CB -0.800 31.359 32.600 -0.734 0.000 1.395 23 M HN 0.614 nan 8.290 nan 0.000 0.435 24 G N 0.369 109.427 108.800 0.430 0.000 2.672 24 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.218 24 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.218 24 G C 1.285 176.328 174.900 0.238 0.000 1.238 24 G CA 1.532 46.909 45.100 0.461 0.000 0.791 24 G HN 0.337 nan 8.290 nan 0.000 0.606 25 V N 2.206 122.281 119.914 0.269 0.000 2.324 25 V HA -0.225 3.895 4.120 -0.001 0.000 0.250 25 V C 2.707 178.844 176.094 0.073 0.000 1.060 25 V CA 2.624 65.047 62.300 0.205 0.000 1.042 25 V CB -0.678 31.271 31.823 0.211 0.000 0.650 25 V HN 0.855 nan 8.190 nan 0.000 0.450 26 E N -0.208 120.012 120.200 0.033 0.000 2.400 26 E HA -0.063 4.286 4.350 -0.001 0.000 0.195 26 E C 2.020 178.617 176.600 -0.005 0.000 1.012 26 E CA 0.511 56.882 56.400 -0.048 0.000 0.875 26 E CB -0.148 29.493 29.700 -0.098 0.000 0.859 26 E HN 0.550 nan 8.360 nan 0.000 0.498 27 I N 0.705 121.323 120.570 0.080 0.000 2.761 27 I HA -0.100 4.069 4.170 -0.001 0.000 0.261 27 I C 1.732 177.993 176.117 0.240 0.000 1.198 27 I CA 0.492 61.893 61.300 0.167 0.000 1.482 27 I CB 0.450 38.594 38.000 0.241 0.000 1.100 27 I HN 0.006 nan 8.210 nan 0.000 0.445 28 V N 0.574 120.555 119.914 0.112 0.000 3.623 28 V HA 0.003 4.122 4.120 -0.001 0.000 0.271 28 V C 0.958 177.035 176.094 -0.029 0.000 1.248 28 V CA 0.767 63.052 62.300 -0.026 0.000 1.156 28 V CB -0.872 30.899 31.823 -0.087 0.000 0.870 28 V HN 0.570 nan 8.190 nan 0.000 0.453 29 E N -1.513 118.668 120.200 -0.031 0.000 3.181 29 E HA -0.297 4.052 4.350 -0.001 0.000 0.293 29 E C 1.388 177.892 176.600 -0.159 0.000 0.936 29 E CA 0.413 56.764 56.400 -0.083 0.000 0.975 29 E CB -1.476 28.202 29.700 -0.036 0.000 1.496 29 E HN 0.629 nan 8.360 nan 0.000 0.429 30 A N -0.112 122.591 122.820 -0.195 0.000 1.940 30 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 30 A C -0.474 176.619 177.584 -0.819 0.000 1.176 30 A CA 1.649 53.527 52.037 -0.265 0.000 0.631 30 A CB -0.646 18.345 19.000 -0.015 0.000 0.814 30 A HN 0.245 nan 8.150 nan 0.000 0.446 31 P HA 0.012 nan 4.420 nan 0.000 0.218 31 P C 1.635 178.644 177.300 -0.486 0.000 1.152 31 P CA 1.517 63.824 63.100 -1.321 0.000 0.826 31 P CB -0.096 30.990 31.700 -1.024 0.000 0.790 32 A N -0.722 121.914 122.820 -0.307 0.000 2.084 32 A HA -0.139 4.181 4.320 -0.001 0.000 0.221 32 A C 2.162 179.705 177.584 -0.068 0.000 1.161 32 A CA 1.791 53.746 52.037 -0.137 0.000 0.653 32 A CB -1.426 17.515 19.000 -0.099 0.000 0.802 32 A HN 0.160 nan 8.150 nan 0.000 0.457 33 V N -2.790 117.079 119.914 -0.075 0.000 3.612 33 V HA -0.006 4.113 4.120 -0.001 0.000 0.268 33 V C 1.745 177.942 176.094 0.171 0.000 1.365 33 V CA -0.263 62.056 62.300 0.033 0.000 1.044 33 V CB -0.461 31.375 31.823 0.022 0.000 0.820 33 V HN 0.716 nan 8.190 nan 0.000 0.444 34 W N 1.315 122.626 121.300 0.018 0.000 2.290 34 W HA -0.269 4.390 4.660 -0.001 0.000 0.323 34 W C 2.533 179.062 176.519 0.017 0.000 1.260 34 W CA 2.140 59.496 57.345 0.018 0.000 1.266 34 W CB -1.145 28.326 29.460 0.018 0.000 1.149 34 W HN 0.253 nan 8.180 nan 0.000 0.482 35 R N 0.451 121.100 120.500 0.249 0.000 2.103 35 R HA -0.202 4.137 4.340 -0.001 0.000 0.234 35 R C 2.340 178.705 176.300 0.107 0.000 1.132 35 R CA 2.784 58.970 56.100 0.143 0.000 0.925 35 R CB -0.965 29.395 30.300 0.101 0.000 0.842 35 R HN 0.025 nan 8.270 nan 0.000 0.430 36 A N 0.422 123.300 122.820 0.095 0.000 1.933 36 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 36 A C 2.164 179.795 177.584 0.078 0.000 1.175 36 A CA 1.934 54.015 52.037 0.072 0.000 0.628 36 A CB -0.701 18.333 19.000 0.058 0.000 0.814 36 A HN 0.685 nan 8.150 nan 0.000 0.444 37 S N -1.090 114.674 115.700 0.106 0.000 2.547 37 S HA 0.276 4.746 4.470 -0.001 0.000 0.235 37 S C 1.231 175.877 174.600 0.076 0.000 0.980 37 S CA 1.162 59.424 58.200 0.104 0.000 0.941 37 S CB -0.666 62.627 63.200 0.156 0.000 0.763 37 S HN 2.007 nan 8.310 nan 0.000 0.532 38 A N 1.356 124.216 122.820 0.067 0.000 2.799 38 A HA -0.279 4.041 4.320 -0.001 0.000 0.287 38 A C 1.038 178.615 177.584 -0.012 0.000 1.484 38 A CA 1.353 53.408 52.037 0.030 0.000 0.813 38 A CB -2.665 16.349 19.000 0.024 0.000 1.009 38 A HN 0.711 nan 8.150 nan 0.000 0.545 39 K N -3.801 116.587 120.400 -0.019 0.000 3.193 39 K HA -0.228 4.092 4.320 -0.001 0.000 0.294 39 K C 1.268 177.817 176.600 -0.084 0.000 1.185 39 K CA 1.436 57.633 56.287 -0.150 0.000 0.866 39 K CB -1.952 30.335 32.500 -0.354 0.000 1.227 39 K HN 2.463 nan 8.250 nan 0.000 0.467 40 G N -1.219 107.577 108.800 -0.007 0.000 2.141 40 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.231 40 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.231 40 G C 0.255 175.157 174.900 0.003 0.000 0.984 40 G CA 0.297 45.403 45.100 0.010 0.000 0.660 40 G HN 0.872 nan 8.290 nan 0.000 0.525 41 A N -0.377 122.439 122.820 -0.007 0.000 2.586 41 A HA 0.563 4.882 4.320 -0.001 0.000 0.231 41 A C 2.275 179.869 177.584 0.018 0.000 1.055 41 A CA 2.302 54.339 52.037 -0.000 0.000 0.756 41 A CB -0.210 18.788 19.000 -0.003 0.000 0.988 41 A HN 2.430 nan 8.150 nan 0.000 0.509 42 G N -0.177 108.638 108.800 0.025 0.000 2.220 42 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.269 42 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.269 42 G C 0.316 175.246 174.900 0.049 0.000 0.977 42 G CA 0.836 45.958 45.100 0.036 0.000 0.634 42 G HN 0.903 nan 8.290 nan 0.000 0.539 43 Q N -0.367 119.460 119.800 0.045 0.000 2.248 43 Q HA 0.801 5.141 4.340 -0.001 0.000 0.263 43 Q C 0.115 176.151 176.000 0.060 0.000 1.007 43 Q CA -0.377 55.457 55.803 0.052 0.000 0.877 43 Q CB 1.737 30.500 28.738 0.041 0.000 1.315 43 Q HN 0.531 nan 8.270 nan 0.000 0.454 44 I N 1.485 122.096 120.570 0.068 0.000 2.571 44 I HA 0.346 4.516 4.170 -0.001 0.000 0.289 44 I C -0.868 175.271 176.117 0.037 0.000 1.115 44 I CA -0.756 60.580 61.300 0.061 0.000 1.045 44 I CB 1.740 39.801 38.000 0.102 0.000 1.238 44 I HN 0.326 nan 8.210 nan 0.000 0.424 45 I N 4.596 125.176 120.570 0.017 0.000 2.336 45 I HA 0.464 4.634 4.170 -0.001 0.000 0.292 45 I C 0.801 176.917 176.117 -0.001 0.000 0.991 45 I CA -0.018 61.288 61.300 0.010 0.000 1.227 45 I CB 1.573 39.576 38.000 0.004 0.000 1.366 45 I HN 0.659 nan 8.210 nan 0.000 0.466 46 G N 6.049 114.850 108.800 0.001 0.000 2.350 46 G HA2 0.476 4.436 3.960 -0.001 0.000 0.306 46 G HA3 0.476 4.436 3.960 -0.001 0.000 0.306 46 G C -0.496 174.405 174.900 0.002 0.000 1.094 46 G CA -0.299 44.804 45.100 0.006 0.000 0.953 46 G HN 0.380 nan 8.290 nan 0.000 0.420 47 V N 5.249 125.149 119.914 -0.023 0.000 2.320 47 V HA 0.214 4.334 4.120 -0.001 0.000 0.265 47 V C 0.336 176.416 176.094 -0.022 0.000 1.048 47 V CA -0.381 61.902 62.300 -0.028 0.000 0.865 47 V CB 0.677 32.466 31.823 -0.057 0.000 1.043 47 V HN 0.615 nan 8.190 nan 0.000 0.474 48 I N 4.864 125.442 120.570 0.014 0.000 2.313 48 I HA 0.434 4.603 4.170 -0.001 0.000 0.286 48 I C 0.048 176.205 176.117 0.066 0.000 1.091 48 I CA 0.310 61.627 61.300 0.029 0.000 1.216 48 I CB 0.487 38.517 38.000 0.049 0.000 1.434 48 I HN 0.620 nan 8.210 nan 0.000 0.487 49 D N 1.678 122.113 120.400 0.058 0.000 3.561 49 D HA 0.231 4.870 4.640 -0.001 0.000 0.302 49 D C 1.243 177.602 176.300 0.099 0.000 1.417 49 D CA -0.003 54.062 54.000 0.109 0.000 0.994 49 D CB 1.065 41.913 40.800 0.079 0.000 1.358 49 D HN 0.319 nan 8.370 nan 0.000 0.626 50 T N -2.201 112.425 114.554 0.120 0.000 3.054 50 T HA 0.523 4.872 4.350 -0.001 0.000 0.259 50 T C 1.035 175.778 174.700 0.071 0.000 1.092 50 T CA 0.811 62.974 62.100 0.105 0.000 1.121 50 T CB 0.348 69.298 68.868 0.137 0.000 0.912 50 T HN 0.561 nan 8.240 nan 0.000 0.489 51 G N -0.786 108.049 108.800 0.059 0.000 2.398 51 G HA2 0.391 4.351 3.960 -0.001 0.000 0.251 51 G HA3 0.391 4.351 3.960 -0.001 0.000 0.251 51 G C -1.673 173.252 174.900 0.043 0.000 1.277 51 G CA -0.205 44.939 45.100 0.074 0.000 0.927 51 G HN 0.513 nan 8.290 nan 0.000 0.477 52 C N -0.786 118.556 119.300 0.069 0.000 3.241 52 C HA 0.769 5.229 4.460 -0.001 0.000 0.312 52 C C -0.550 174.439 174.990 -0.002 0.000 1.350 52 C CA -0.406 58.622 59.018 0.018 0.000 1.415 52 C CB 1.685 29.435 27.740 0.016 0.000 1.770 52 C HN 0.839 nan 8.230 nan 0.000 0.466 53 Q N 2.189 121.973 119.800 -0.026 0.000 2.490 53 Q HA 0.266 4.606 4.340 -0.001 0.000 0.226 53 Q C 0.630 176.631 176.000 0.001 0.000 1.132 53 Q CA -0.079 55.712 55.803 -0.021 0.000 0.928 53 Q CB 1.063 29.806 28.738 0.008 0.000 1.299 53 Q HN 0.756 nan 8.270 nan 0.000 0.528 54 V N 3.283 123.177 119.914 -0.033 0.000 2.282 54 V HA -0.304 3.815 4.120 -0.001 0.000 0.249 54 V C 1.102 177.192 176.094 -0.007 0.000 1.057 54 V CA 2.436 64.722 62.300 -0.023 0.000 1.032 54 V CB -0.427 31.339 31.823 -0.095 0.000 0.645 54 V HN 0.792 nan 8.190 nan 0.000 0.447 55 D N -1.836 118.550 120.400 -0.023 0.000 2.336 55 D HA -0.050 4.590 4.640 -0.001 0.000 0.229 55 D C 0.956 177.263 176.300 0.013 0.000 1.061 55 D CA -0.071 53.917 54.000 -0.020 0.000 0.875 55 D CB -0.622 40.147 40.800 -0.053 0.000 0.904 55 D HN 0.472 nan 8.370 nan 0.000 0.525 56 H N 1.432 120.463 119.070 -0.065 0.000 2.975 56 H HA 0.047 4.602 4.556 -0.001 0.000 0.303 56 H C -1.458 173.848 175.328 -0.036 0.000 1.023 56 H CA -1.656 54.352 56.048 -0.067 0.000 1.473 56 H CB 1.293 30.997 29.762 -0.097 0.000 1.498 56 H HN -0.160 nan 8.280 nan 0.000 0.549 57 P HA -0.184 nan 4.420 nan 0.000 0.218 57 P C 0.797 178.222 177.300 0.207 0.000 1.150 57 P CA 1.477 64.663 63.100 0.144 0.000 0.841 57 P CB 0.411 32.166 31.700 0.091 0.000 0.784 58 D N -2.342 118.281 120.400 0.371 0.000 2.348 58 D HA 0.104 4.743 4.640 -0.001 0.000 0.211 58 D C 1.638 177.940 176.300 0.002 0.000 0.998 58 D CA 0.636 54.720 54.000 0.141 0.000 0.873 58 D CB 0.217 41.078 40.800 0.101 0.000 0.925 58 D HN 0.225 nan 8.370 nan 0.000 0.524 59 L N -0.861 120.365 121.223 0.005 0.000 2.806 59 L HA 0.309 4.649 4.340 -0.001 0.000 0.242 59 L C 2.238 179.103 176.870 -0.009 0.000 1.068 59 L CA 0.240 55.052 54.840 -0.046 0.000 0.923 59 L CB -0.171 41.823 42.059 -0.109 0.000 1.364 59 L HN -0.181 nan 8.230 nan 0.000 0.511 60 A N 1.967 124.802 122.820 0.025 0.000 1.927 60 A HA -0.258 4.062 4.320 -0.001 0.000 0.220 60 A C 1.925 179.513 177.584 0.006 0.000 1.185 60 A CA 2.385 54.432 52.037 0.016 0.000 0.639 60 A CB -0.577 18.436 19.000 0.021 0.000 0.820 60 A HN 0.671 nan 8.150 nan 0.000 0.451 61 E N -1.591 118.611 120.200 0.004 0.000 2.494 61 E HA 0.035 4.385 4.350 -0.001 0.000 0.193 61 E C 1.268 177.863 176.600 -0.009 0.000 1.074 61 E CA 0.042 56.441 56.400 -0.000 0.000 0.867 61 E CB 0.104 29.803 29.700 -0.001 0.000 0.924 61 E HN 0.437 nan 8.360 nan 0.000 0.502 62 R N 0.244 120.734 120.500 -0.016 0.000 2.419 62 R HA 0.324 4.663 4.340 -0.001 0.000 0.235 62 R C 0.226 176.509 176.300 -0.029 0.000 0.899 62 R CA -0.157 55.928 56.100 -0.026 0.000 1.048 62 R CB 0.503 30.779 30.300 -0.041 0.000 1.182 62 R HN 0.189 nan 8.270 nan 0.000 0.544 63 I N 1.713 122.265 120.570 -0.029 0.000 2.532 63 I HA 0.132 4.302 4.170 -0.001 0.000 0.292 63 I C 1.736 177.829 176.117 -0.040 0.000 1.014 63 I CA -0.038 61.229 61.300 -0.055 0.000 1.340 63 I CB 1.167 39.146 38.000 -0.036 0.000 1.422 63 I HN -0.007 nan 8.210 nan 0.000 0.528 64 I N 0.745 121.267 120.570 -0.080 0.000 4.471 64 I HA 0.658 4.827 4.170 -0.001 0.000 0.326 64 I C 0.672 176.733 176.117 -0.094 0.000 1.300 64 I CA -0.104 61.188 61.300 -0.013 0.000 1.237 64 I CB 0.588 38.642 38.000 0.090 0.000 1.195 64 I HN 0.599 nan 8.210 nan 0.000 0.427 65 G N 0.067 108.612 108.800 -0.426 0.000 2.349 65 G HA2 0.561 4.521 3.960 -0.001 0.000 0.294 65 G HA3 0.561 4.521 3.960 -0.001 0.000 0.294 65 G C -1.297 172.464 174.900 -1.899 0.000 1.380 65 G CA -0.158 44.461 45.100 -0.802 0.000 0.811 65 G HN 0.491 nan 8.290 nan 0.000 0.519 66 G N -2.253 105.260 108.800 -2.144 0.000 2.548 66 G HA2 0.800 4.759 3.960 -0.001 0.000 0.301 66 G HA3 0.800 4.759 3.960 -0.001 0.000 0.301 66 G C -1.897 172.207 174.900 -1.327 0.000 1.349 66 G CA 0.298 43.888 45.100 -2.515 0.000 0.792 66 G HN 1.805 nan 8.290 nan 0.000 0.481 67 V N -0.452 118.957 119.914 -0.842 0.000 3.242 67 V HA 0.776 4.896 4.120 -0.001 0.000 0.298 67 V C -1.711 174.301 176.094 -0.138 0.000 1.352 67 V CA -0.999 61.122 62.300 -0.298 0.000 1.052 67 V CB 2.488 34.053 31.823 -0.430 0.000 1.101 67 V HN 0.983 nan 8.190 nan 0.000 0.446 68 N N 2.710 121.397 118.700 -0.022 0.000 2.399 68 N HA 0.543 5.283 4.740 -0.001 0.000 0.280 68 N C -0.667 174.759 175.510 -0.140 0.000 1.008 68 N CA -0.354 52.671 53.050 -0.042 0.000 0.894 68 N CB 1.459 39.990 38.487 0.075 0.000 1.273 68 N HN 0.576 nan 8.380 nan 0.000 0.486 69 L N 1.957 123.028 121.223 -0.254 0.000 3.017 69 L HA 0.297 4.636 4.340 -0.001 0.000 0.255 69 L C 0.464 176.799 176.870 -0.891 0.000 1.247 69 L CA -0.215 54.403 54.840 -0.370 0.000 1.038 69 L CB 0.062 41.985 42.059 -0.227 0.000 1.380 69 L HN 0.551 nan 8.230 nan 0.000 0.548 70 T N -5.166 108.866 114.554 -0.869 0.000 2.944 70 T HA 0.263 4.612 4.350 -0.001 0.000 0.284 70 T C 1.211 175.444 174.700 -0.779 0.000 1.010 70 T CA -0.044 61.207 62.100 -1.415 0.000 1.025 70 T CB 1.456 69.836 68.868 -0.813 0.000 1.079 70 T HN 0.170 nan 8.240 nan 0.000 0.516 71 T N -2.329 111.944 114.554 -0.467 0.000 3.148 71 T HA 0.125 4.474 4.350 -0.001 0.000 0.253 71 T C 0.198 174.865 174.700 -0.054 0.000 1.134 71 T CA -0.269 61.827 62.100 -0.008 0.000 1.051 71 T CB -0.548 68.487 68.868 0.279 0.000 0.959 71 T HN 0.535 nan 8.240 nan 0.000 0.525 72 D N 1.337 121.619 120.400 -0.196 0.000 2.390 72 D HA 0.101 4.740 4.640 -0.001 0.000 0.236 72 D C 0.341 176.530 176.300 -0.186 0.000 1.189 72 D CA 0.238 54.042 54.000 -0.327 0.000 0.887 72 D CB 0.014 40.391 40.800 -0.705 0.000 1.198 72 D HN 0.285 nan 8.370 nan 0.000 0.444 73 Y N -0.458 119.827 120.300 -0.026 0.000 4.819 73 Y HA -0.273 4.276 4.550 -0.001 0.000 0.230 73 Y C 1.587 177.472 175.900 -0.026 0.000 1.009 73 Y CA 1.324 59.404 58.100 -0.033 0.000 1.971 73 Y CB -1.744 36.684 38.460 -0.053 0.000 1.587 73 Y HN 0.656 nan 8.280 nan 0.000 0.587 74 G N -2.122 106.739 108.800 0.102 0.000 2.428 74 G HA2 0.035 3.995 3.960 -0.001 0.000 0.199 74 G HA3 0.035 3.995 3.960 -0.001 0.000 0.199 74 G C 0.492 175.420 174.900 0.047 0.000 1.005 74 G CA -0.292 44.848 45.100 0.067 0.000 0.671 74 G HN 1.258 nan 8.290 nan 0.000 0.485 75 G N 1.054 109.876 108.800 0.036 0.000 2.873 75 G HA2 0.473 4.433 3.960 -0.001 0.000 0.340 75 G HA3 0.473 4.433 3.960 -0.001 0.000 0.340 75 G C -0.485 174.441 174.900 0.043 0.000 1.171 75 G CA 0.256 45.375 45.100 0.033 0.000 1.113 75 G HN 0.232 nan 8.290 nan 0.000 0.471 76 D N 1.962 122.405 120.400 0.073 0.000 2.819 76 D HA -0.096 4.543 4.640 -0.001 0.000 0.236 76 D C 1.283 177.621 176.300 0.062 0.000 1.181 76 D CA 0.501 54.533 54.000 0.054 0.000 0.855 76 D CB 0.769 41.585 40.800 0.026 0.000 1.146 76 D HN 0.566 nan 8.370 nan 0.000 0.540 77 E N 1.893 122.125 120.200 0.054 0.000 2.208 77 E HA -0.068 4.282 4.350 -0.001 0.000 0.193 77 E C 0.923 177.588 176.600 0.108 0.000 0.988 77 E CA 0.587 57.028 56.400 0.069 0.000 0.828 77 E CB 0.167 29.914 29.700 0.080 0.000 0.763 77 E HN 0.532 nan 8.360 nan 0.000 0.478 78 T N 1.011 115.613 114.554 0.080 0.000 2.887 78 T HA -0.067 4.283 4.350 -0.001 0.000 0.371 78 T C 0.557 175.253 174.700 -0.007 0.000 1.126 78 T CA -0.383 61.757 62.100 0.066 0.000 1.043 78 T CB 0.013 68.867 68.868 -0.023 0.000 1.362 78 T HN 0.105 nan 8.240 nan 0.000 0.525 79 N N 1.014 119.549 118.700 -0.275 0.000 2.568 79 N HA -0.168 4.572 4.740 -0.001 0.000 0.277 79 N C -0.610 174.793 175.510 -0.178 0.000 1.200 79 N CA 0.182 52.986 53.050 -0.411 0.000 0.702 79 N CB -1.286 36.949 38.487 -0.420 0.000 0.889 79 N HN 0.637 nan 8.380 nan 0.000 0.546 80 F N -0.722 119.168 119.950 -0.100 0.000 2.881 80 F HA 0.452 4.979 4.527 -0.001 0.000 0.343 80 F C 0.905 176.683 175.800 -0.037 0.000 1.233 80 F CA -0.862 57.111 58.000 -0.045 0.000 1.262 80 F CB -0.573 38.339 39.000 -0.146 0.000 0.980 80 F HN 0.094 nan 8.300 nan 0.000 0.506 81 S N -0.649 114.978 115.700 -0.121 0.000 2.596 81 S HA 0.132 4.601 4.470 -0.001 0.000 0.260 81 S C -0.423 174.229 174.600 0.086 0.000 1.336 81 S CA -0.592 57.558 58.200 -0.083 0.000 0.993 81 S CB 1.070 64.157 63.200 -0.188 0.000 0.923 81 S HN 0.359 nan 8.310 nan 0.000 0.567 82 D N 0.134 120.557 120.400 0.037 0.000 2.427 82 D HA 0.189 4.828 4.640 -0.001 0.000 0.226 82 D C 0.023 176.348 176.300 0.041 0.000 1.076 82 D CA -0.683 53.343 54.000 0.043 0.000 0.849 82 D CB -0.104 40.688 40.800 -0.014 0.000 1.052 82 D HN 0.712 nan 8.370 nan 0.000 0.515 83 N N 2.708 121.464 118.700 0.093 0.000 2.484 83 N HA 0.008 4.747 4.740 -0.001 0.000 0.245 83 N C 0.498 176.029 175.510 0.034 0.000 1.184 83 N CA -0.289 52.801 53.050 0.067 0.000 0.884 83 N CB 0.283 38.833 38.487 0.105 0.000 1.182 83 N HN 0.224 nan 8.380 nan 0.000 0.493 84 N N -0.191 118.519 118.700 0.017 0.000 2.406 84 N HA 0.048 4.787 4.740 -0.001 0.000 0.271 84 N C 1.029 176.530 175.510 -0.014 0.000 0.917 84 N CA 1.311 54.390 53.050 0.049 0.000 0.905 84 N CB 0.444 39.001 38.487 0.116 0.000 1.767 84 N HN 0.327 nan 8.380 nan 0.000 0.863 85 G N 0.596 109.337 108.800 -0.099 0.000 2.699 85 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.198 85 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.198 85 G C 0.872 175.824 174.900 0.086 0.000 1.033 85 G CA 0.488 45.350 45.100 -0.397 0.000 0.728 85 G HN 0.524 nan 8.290 nan 0.000 0.484 86 H N 1.576 120.728 119.070 0.137 0.000 2.353 86 H HA -0.043 4.512 4.556 -0.001 0.000 0.300 86 H C 2.665 178.039 175.328 0.076 0.000 1.090 86 H CA 2.411 58.514 56.048 0.091 0.000 1.327 86 H CB -0.440 29.311 29.762 -0.017 0.000 1.383 86 H HN 0.443 nan 8.280 nan 0.000 0.508 87 G N 0.079 108.869 108.800 -0.018 0.000 2.514 87 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.217 87 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.217 87 G C 1.760 176.597 174.900 -0.105 0.000 1.198 87 G CA 1.675 46.727 45.100 -0.080 0.000 0.780 87 G HN 0.431 nan 8.290 nan 0.000 0.565 88 T N -0.018 114.495 114.554 -0.069 0.000 2.653 88 T HA -0.239 4.110 4.350 -0.001 0.000 0.268 88 T C 1.980 176.631 174.700 -0.082 0.000 1.035 88 T CA 1.874 63.921 62.100 -0.089 0.000 1.154 88 T CB -0.521 68.286 68.868 -0.101 0.000 0.862 88 T HN 0.572 nan 8.240 nan 0.000 0.441 89 H N 0.754 119.787 119.070 -0.061 0.000 2.289 89 H HA -0.128 4.428 4.556 -0.001 0.000 0.294 89 H C 2.010 177.230 175.328 -0.180 0.000 1.095 89 H CA 2.187 58.201 56.048 -0.057 0.000 1.256 89 H CB -0.362 29.384 29.762 -0.028 0.000 1.359 89 H HN 0.209 nan 8.280 nan 0.000 0.487 90 V N 0.279 120.097 119.914 -0.160 0.000 2.379 90 V HA -0.153 3.966 4.120 -0.001 0.000 0.245 90 V C 2.761 178.757 176.094 -0.163 0.000 1.044 90 V CA 1.408 63.602 62.300 -0.176 0.000 1.036 90 V CB -1.338 30.323 31.823 -0.271 0.000 0.664 90 V HN 0.655 nan 8.190 nan 0.000 0.453 91 A N 1.167 123.893 122.820 -0.157 0.000 1.978 91 A HA -0.096 4.223 4.320 -0.001 0.000 0.220 91 A C 2.380 179.873 177.584 -0.151 0.000 1.170 91 A CA 1.972 53.928 52.037 -0.135 0.000 0.636 91 A CB -1.215 17.709 19.000 -0.127 0.000 0.810 91 A HN 0.549 nan 8.150 nan 0.000 0.448 92 G N -1.288 107.391 108.800 -0.202 0.000 2.418 92 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.217 92 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.217 92 G C 1.544 176.354 174.900 -0.150 0.000 1.158 92 G CA 1.575 46.554 45.100 -0.202 0.000 0.771 92 G HN 0.433 nan 8.290 nan 0.000 0.545 93 T N 0.456 114.897 114.554 -0.189 0.000 2.904 93 T HA -0.016 4.333 4.350 -0.001 0.000 0.267 93 T C 2.522 177.164 174.700 -0.097 0.000 1.059 93 T CA 0.956 62.956 62.100 -0.167 0.000 1.137 93 T CB -0.006 68.684 68.868 -0.296 0.000 0.879 93 T HN 0.068 nan 8.240 nan 0.000 0.467 94 V N 0.667 120.525 119.914 -0.093 0.000 2.302 94 V HA 0.217 4.336 4.120 -0.001 0.000 0.243 94 V C 1.687 177.769 176.094 -0.021 0.000 1.036 94 V CA 1.499 63.770 62.300 -0.047 0.000 1.020 94 V CB -0.281 31.511 31.823 -0.052 0.000 0.657 94 V HN 0.495 nan 8.190 nan 0.000 0.453 95 A N -0.939 121.854 122.820 -0.045 0.000 2.958 95 A HA 0.719 5.038 4.320 -0.001 0.000 0.214 95 A C 0.263 177.810 177.584 -0.061 0.000 0.902 95 A CA 0.287 52.297 52.037 -0.045 0.000 1.136 95 A CB -0.210 18.764 19.000 -0.044 0.000 1.250 95 A HN 0.449 nan 8.150 nan 0.000 0.497 96 A N 0.667 123.453 122.820 -0.057 0.000 2.477 96 A HA 0.626 4.946 4.320 -0.001 0.000 0.246 96 A C 0.785 178.340 177.584 -0.049 0.000 1.078 96 A CA 0.538 52.541 52.037 -0.058 0.000 0.770 96 A CB 0.080 19.053 19.000 -0.045 0.000 1.011 96 A HN 1.808 nan 8.150 nan 0.000 0.494 97 A N 2.501 125.295 122.820 -0.042 0.000 2.363 97 A HA 0.430 4.749 4.320 -0.001 0.000 0.270 97 A C 0.310 177.870 177.584 -0.041 0.000 1.121 97 A CA -0.465 51.540 52.037 -0.055 0.000 0.800 97 A CB -0.011 18.966 19.000 -0.039 0.000 1.052 97 A HN 0.847 nan 8.150 nan 0.000 0.493 98 E N 1.635 121.785 120.200 -0.084 0.000 2.406 98 E HA 0.044 4.393 4.350 -0.001 0.000 0.247 98 E C 0.492 177.077 176.600 -0.024 0.000 1.160 98 E CA 0.778 57.142 56.400 -0.059 0.000 0.950 98 E CB 0.066 29.701 29.700 -0.108 0.000 0.993 98 E HN 0.723 nan 8.360 nan 0.000 0.472 99 T N -0.231 114.327 114.554 0.007 0.000 3.084 99 T HA 0.324 4.673 4.350 -0.001 0.000 0.270 99 T C 1.251 175.966 174.700 0.024 0.000 1.008 99 T CA 0.004 62.116 62.100 0.020 0.000 0.900 99 T CB 0.775 69.669 68.868 0.044 0.000 1.084 99 T HN 0.540 nan 8.240 nan 0.000 0.538 100 G N 1.290 110.103 108.800 0.022 0.000 2.199 100 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.254 100 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.254 100 G C 0.259 175.172 174.900 0.021 0.000 0.982 100 G CA 0.390 45.503 45.100 0.021 0.000 0.632 100 G HN 1.614 nan 8.290 nan 0.000 0.529 101 S N -2.873 112.843 115.700 0.027 0.000 2.694 101 S HA 0.848 5.318 4.470 -0.001 0.000 0.273 101 S C 1.370 175.985 174.600 0.024 0.000 1.180 101 S CA 0.669 58.878 58.200 0.015 0.000 0.864 101 S CB 1.182 64.390 63.200 0.013 0.000 1.198 101 S HN 2.222 nan 8.310 nan 0.000 0.499 102 G N 0.305 109.083 108.800 -0.037 0.000 2.601 102 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.306 102 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.306 102 G C 0.012 174.852 174.900 -0.100 0.000 1.172 102 G CA 0.532 45.568 45.100 -0.107 0.000 0.966 102 G HN 1.784 nan 8.290 nan 0.000 0.542 103 V N -0.562 119.405 119.914 0.088 0.000 3.102 103 V HA 0.788 4.908 4.120 -0.001 0.000 0.312 103 V C -0.696 175.442 176.094 0.073 0.000 1.135 103 V CA 0.040 62.386 62.300 0.077 0.000 1.022 103 V CB 2.006 33.917 31.823 0.147 0.000 1.056 103 V HN 1.616 nan 8.190 nan 0.000 0.436 104 V N 3.132 123.095 119.914 0.082 0.000 2.638 104 V HA 0.914 5.033 4.120 -0.001 0.000 0.306 104 V C 0.227 176.390 176.094 0.115 0.000 1.052 104 V CA 0.492 62.846 62.300 0.090 0.000 0.885 104 V CB 1.555 33.468 31.823 0.150 0.000 0.999 104 V HN 1.100 nan 8.190 nan 0.000 0.424 105 G N 3.685 112.526 108.800 0.068 0.000 2.535 105 G HA2 0.449 4.408 3.960 -0.001 0.000 0.303 105 G HA3 0.449 4.408 3.960 -0.001 0.000 0.303 105 G C 0.798 175.800 174.900 0.170 0.000 1.237 105 G CA 0.098 45.244 45.100 0.077 0.000 0.986 105 G HN 0.791 nan 8.290 nan 0.000 0.494 106 V N 0.318 120.340 119.914 0.180 0.000 2.626 106 V HA 0.054 4.173 4.120 -0.001 0.000 0.252 106 V C 2.028 178.275 176.094 0.256 0.000 1.067 106 V CA 2.037 64.508 62.300 0.286 0.000 1.081 106 V CB -0.300 31.654 31.823 0.218 0.000 0.686 106 V HN 0.797 nan 8.190 nan 0.000 0.468 107 A N 0.394 123.266 122.820 0.086 0.000 3.113 107 A HA 0.463 4.782 4.320 -0.001 0.000 0.307 107 A C -1.454 176.072 177.584 -0.097 0.000 1.025 107 A CA -0.837 51.200 52.037 0.000 0.000 1.012 107 A CB 0.039 19.053 19.000 0.022 0.000 1.085 107 A HN 0.348 nan 8.150 nan 0.000 0.519 108 P HA -0.031 nan 4.420 nan 0.000 0.261 108 P C 0.364 177.552 177.300 -0.187 0.000 1.297 108 P CA 1.053 64.024 63.100 -0.215 0.000 0.757 108 P CB 0.172 31.659 31.700 -0.355 0.000 1.149 109 K N -1.388 118.921 120.400 -0.151 0.000 2.521 109 K HA 0.331 4.651 4.320 -0.001 0.000 0.213 109 K C 0.560 177.130 176.600 -0.050 0.000 1.223 109 K CA -0.045 56.182 56.287 -0.099 0.000 1.013 109 K CB 0.521 32.954 32.500 -0.112 0.000 1.017 109 K HN -0.047 nan 8.250 nan 0.000 0.591 110 A N 0.960 123.756 122.820 -0.041 0.000 2.466 110 A HA 0.181 4.500 4.320 -0.001 0.000 0.238 110 A C -0.411 177.166 177.584 -0.011 0.000 1.074 110 A CA 0.191 52.221 52.037 -0.011 0.000 0.774 110 A CB 0.123 19.121 19.000 -0.003 0.000 1.015 110 A HN 0.185 nan 8.150 nan 0.000 0.498 111 D N 0.036 120.442 120.400 0.010 0.000 2.277 111 D HA 0.547 5.186 4.640 -0.001 0.000 0.250 111 D C -0.579 175.715 176.300 -0.009 0.000 1.032 111 D CA 0.098 54.102 54.000 0.007 0.000 0.947 111 D CB 1.363 42.188 40.800 0.042 0.000 1.159 111 D HN 0.391 nan 8.370 nan 0.000 0.460 112 L N 1.245 122.446 121.223 -0.037 0.000 2.313 112 L HA 0.416 4.755 4.340 -0.001 0.000 0.283 112 L C -0.560 176.239 176.870 -0.118 0.000 1.013 112 L CA -0.891 53.909 54.840 -0.066 0.000 0.816 112 L CB 1.323 43.331 42.059 -0.085 0.000 1.236 112 L HN 0.190 nan 8.230 nan 0.000 0.419 113 F N 4.703 124.474 119.950 -0.299 0.000 2.388 113 F HA 0.500 5.027 4.527 -0.001 0.000 0.358 113 F C -0.189 175.355 175.800 -0.426 0.000 1.122 113 F CA -0.733 56.985 58.000 -0.470 0.000 1.056 113 F CB 0.862 39.471 39.000 -0.651 0.000 1.155 113 F HN 0.196 nan 8.300 nan 0.000 0.461 114 I N 7.937 128.037 120.570 -0.782 0.000 2.312 114 I HA 0.208 4.377 4.170 -0.001 0.000 0.291 114 I C -0.029 175.723 176.117 -0.609 0.000 1.031 114 I CA -0.315 60.653 61.300 -0.553 0.000 1.293 114 I CB 0.684 38.432 38.000 -0.419 0.000 1.403 114 I HN 0.498 nan 8.210 nan 0.000 0.484 115 I N 6.572 126.976 120.570 -0.277 0.000 2.388 115 I HA 0.196 4.365 4.170 -0.001 0.000 0.281 115 I C 0.654 176.698 176.117 -0.122 0.000 1.046 115 I CA -0.736 60.431 61.300 -0.222 0.000 1.187 115 I CB 0.702 38.623 38.000 -0.131 0.000 1.351 115 I HN 0.516 nan 8.210 nan 0.000 0.472 116 K N 5.812 126.154 120.400 -0.096 0.000 2.336 116 K HA 0.336 4.656 4.320 -0.001 0.000 0.290 116 K C 0.521 177.076 176.600 -0.074 0.000 1.067 116 K CA 0.060 56.330 56.287 -0.028 0.000 0.962 116 K CB 0.720 33.246 32.500 0.043 0.000 1.008 116 K HN 0.756 nan 8.250 nan 0.000 0.467 117 A N 5.861 128.666 122.820 -0.024 0.000 2.508 117 A HA 0.233 4.552 4.320 -0.001 0.000 0.257 117 A C -0.531 177.125 177.584 0.121 0.000 1.226 117 A CA -0.376 51.658 52.037 -0.006 0.000 0.947 117 A CB 0.376 19.409 19.000 0.055 0.000 1.079 117 A HN 0.514 nan 8.150 nan 0.000 0.531 118 L N -0.903 120.385 121.223 0.109 0.000 2.301 118 L HA 0.593 4.932 4.340 -0.001 0.000 0.264 118 L C 0.595 177.533 176.870 0.113 0.000 1.016 118 L CA -0.220 54.737 54.840 0.195 0.000 0.821 118 L CB 1.200 43.374 42.059 0.192 0.000 1.346 118 L HN 0.076 nan 8.230 nan 0.000 0.429 119 S N -0.050 115.747 115.700 0.162 0.000 2.686 119 S HA 0.442 4.911 4.470 -0.001 0.000 0.270 119 S C 1.252 175.883 174.600 0.052 0.000 1.194 119 S CA 0.159 58.398 58.200 0.064 0.000 0.990 119 S CB 1.324 64.595 63.200 0.119 0.000 1.029 119 S HN 0.869 nan 8.310 nan 0.000 0.560 120 G N 1.669 110.474 108.800 0.008 0.000 2.529 120 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.219 120 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.219 120 G C 0.939 175.882 174.900 0.072 0.000 1.177 120 G CA 1.325 46.447 45.100 0.037 0.000 0.773 120 G HN 0.902 nan 8.290 nan 0.000 0.573 121 D N 0.834 121.276 120.400 0.069 0.000 2.407 121 D HA 0.076 4.715 4.640 -0.001 0.000 0.234 121 D C 1.726 178.085 176.300 0.098 0.000 1.029 121 D CA 1.091 55.136 54.000 0.075 0.000 0.937 121 D CB -0.728 40.110 40.800 0.063 0.000 0.882 121 D HN 0.623 nan 8.370 nan 0.000 0.531 122 G N 0.561 109.433 108.800 0.121 0.000 2.168 122 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.263 122 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.263 122 G C 0.313 175.312 174.900 0.166 0.000 0.977 122 G CA 0.775 45.964 45.100 0.148 0.000 0.659 122 G HN 0.855 nan 8.290 nan 0.000 0.533 123 S N -0.965 114.833 115.700 0.164 0.000 2.664 123 S HA 0.941 5.410 4.470 -0.001 0.000 0.304 123 S C 0.065 174.811 174.600 0.244 0.000 1.099 123 S CA 0.374 58.683 58.200 0.180 0.000 1.003 123 S CB 2.762 66.031 63.200 0.115 0.000 1.092 123 S HN 1.895 nan 8.310 nan 0.000 0.525 124 G N 0.340 109.278 108.800 0.230 0.000 2.703 124 G HA2 0.504 4.463 3.960 -0.001 0.000 0.294 124 G HA3 0.504 4.463 3.960 -0.001 0.000 0.294 124 G C -1.425 173.436 174.900 -0.064 0.000 1.451 124 G CA -0.859 44.391 45.100 0.251 0.000 0.869 124 G HN 0.756 nan 8.290 nan 0.000 0.516 125 E N 0.119 119.939 120.200 -0.633 0.000 2.416 125 E HA 0.212 4.561 4.350 -0.001 0.000 0.254 125 E C 1.676 178.081 176.600 -0.325 0.000 1.241 125 E CA 0.030 56.083 56.400 -0.578 0.000 0.969 125 E CB 0.739 29.816 29.700 -1.038 0.000 0.999 125 E HN 0.603 nan 8.360 nan 0.000 0.481 126 M N -0.477 118.954 119.600 -0.281 0.000 2.236 126 M HA 0.111 4.591 4.480 -0.001 0.000 0.266 126 M C 1.822 177.962 176.300 -0.266 0.000 1.070 126 M CA 1.921 56.927 55.300 -0.492 0.000 1.137 126 M CB -0.615 31.797 32.600 -0.314 0.000 1.378 126 M HN 0.502 nan 8.290 nan 0.000 0.426 127 G N 0.324 109.046 108.800 -0.129 0.000 2.480 127 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 127 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 127 G C 0.926 175.914 174.900 0.146 0.000 1.200 127 G CA 1.061 46.164 45.100 0.006 0.000 0.782 127 G HN 0.612 nan 8.290 nan 0.000 0.554 128 W N 1.085 122.349 121.300 -0.060 0.000 2.255 128 W HA -0.177 4.482 4.660 -0.001 0.000 0.318 128 W C 2.570 179.054 176.519 -0.058 0.000 1.277 128 W CA 0.981 58.301 57.345 -0.041 0.000 1.286 128 W CB -0.939 28.501 29.460 -0.033 0.000 1.132 128 W HN 0.209 nan 8.180 nan 0.000 0.504 129 I N -1.188 119.444 120.570 0.103 0.000 2.339 129 I HA -0.149 4.020 4.170 -0.001 0.000 0.245 129 I C 2.511 178.636 176.117 0.013 0.000 1.096 129 I CA 1.127 62.429 61.300 0.002 0.000 1.408 129 I CB -1.548 36.347 38.000 -0.175 0.000 1.092 129 I HN -0.121 nan 8.210 nan 0.000 0.423 130 A N 1.881 124.690 122.820 -0.018 0.000 1.869 130 A HA -0.299 4.021 4.320 -0.001 0.000 0.218 130 A C 2.233 179.848 177.584 0.051 0.000 1.203 130 A CA 2.378 54.423 52.037 0.013 0.000 0.638 130 A CB -0.716 18.279 19.000 -0.008 0.000 0.831 130 A HN 0.278 nan 8.150 nan 0.000 0.450 131 K N -0.071 120.372 120.400 0.072 0.000 2.211 131 K HA 0.024 4.343 4.320 -0.001 0.000 0.204 131 K C 2.035 178.722 176.600 0.145 0.000 1.047 131 K CA 1.258 57.605 56.287 0.100 0.000 0.935 131 K CB -0.418 32.151 32.500 0.116 0.000 0.728 131 K HN 0.509 nan 8.250 nan 0.000 0.452 132 A N 0.414 123.305 122.820 0.120 0.000 1.898 132 A HA -0.054 4.265 4.320 -0.001 0.000 0.214 132 A C 2.062 179.727 177.584 0.136 0.000 1.183 132 A CA 0.926 53.031 52.037 0.113 0.000 0.622 132 A CB -0.450 18.583 19.000 0.056 0.000 0.824 132 A HN 0.121 nan 8.150 nan 0.000 0.444 133 I N 0.077 120.718 120.570 0.118 0.000 2.068 133 I HA -0.320 3.849 4.170 -0.001 0.000 0.238 133 I C 2.619 178.843 176.117 0.177 0.000 1.046 133 I CA 1.855 63.234 61.300 0.131 0.000 1.306 133 I CB -0.346 37.726 38.000 0.120 0.000 1.023 133 I HN 0.249 nan 8.210 nan 0.000 0.399 134 R N -1.123 119.481 120.500 0.174 0.000 2.159 134 R HA -0.237 4.103 4.340 -0.001 0.000 0.237 134 R C 2.281 178.706 176.300 0.208 0.000 1.131 134 R CA 1.754 57.972 56.100 0.197 0.000 0.982 134 R CB -0.639 29.675 30.300 0.024 0.000 0.868 134 R HN 0.462 nan 8.270 nan 0.000 0.453 135 Y N 1.060 121.408 120.300 0.081 0.000 2.084 135 Y HA -0.252 4.297 4.550 -0.001 0.000 0.279 135 Y C 2.523 178.457 175.900 0.057 0.000 1.119 135 Y CA 1.430 59.573 58.100 0.072 0.000 1.101 135 Y CB -0.405 38.091 38.460 0.060 0.000 0.989 135 Y HN 0.069 nan 8.280 nan 0.000 0.484 136 A N -0.051 122.983 122.820 0.356 0.000 1.935 136 A HA -0.362 3.957 4.320 -0.001 0.000 0.224 136 A C 2.206 179.868 177.584 0.130 0.000 1.324 136 A CA 3.010 55.138 52.037 0.152 0.000 0.686 136 A CB -1.665 17.385 19.000 0.084 0.000 0.837 136 A HN 0.424 nan 8.150 nan 0.000 0.481 137 V N -0.051 119.940 119.914 0.127 0.000 2.490 137 V HA -0.184 3.935 4.120 -0.001 0.000 0.250 137 V C 1.585 177.701 176.094 0.035 0.000 1.061 137 V CA 2.254 64.584 62.300 0.050 0.000 1.064 137 V CB -0.667 31.156 31.823 -0.001 0.000 0.670 137 V HN 0.567 nan 8.190 nan 0.000 0.461 138 D N -2.454 117.992 120.400 0.078 0.000 2.360 138 D HA 0.026 4.665 4.640 -0.001 0.000 0.210 138 D C 0.506 176.775 176.300 -0.052 0.000 1.047 138 D CA -0.303 53.701 54.000 0.006 0.000 0.854 138 D CB -0.018 40.794 40.800 0.019 0.000 0.936 138 D HN 0.587 nan 8.370 nan 0.000 0.514 139 W N 2.381 123.566 121.300 -0.191 0.000 2.223 139 W HA 0.237 4.896 4.660 -0.001 0.000 0.334 139 W C -0.201 176.224 176.519 -0.156 0.000 1.334 139 W CA -0.146 57.075 57.345 -0.206 0.000 1.246 139 W CB 0.499 29.788 29.460 -0.285 0.000 1.184 139 W HN -0.395 nan 8.180 nan 0.000 0.563 140 R N 4.429 124.236 120.500 -1.156 0.000 2.480 140 R HA 0.460 4.799 4.340 -0.001 0.000 0.306 140 R C 0.382 175.734 176.300 -1.579 0.000 0.958 140 R CA -0.816 54.541 56.100 -1.237 0.000 0.861 140 R CB 1.234 31.197 30.300 -0.561 0.000 1.171 140 R HN 0.696 nan 8.270 nan 0.000 0.445 141 G N 3.044 110.888 108.800 -1.593 0.000 2.594 141 G HA2 0.139 4.099 3.960 -0.001 0.000 0.243 141 G HA3 0.139 4.099 3.960 -0.001 0.000 0.243 141 G C -1.429 173.309 174.900 -0.269 0.000 1.229 141 G CA -1.029 43.697 45.100 -0.624 0.000 0.843 141 G HN 0.407 nan 8.290 nan 0.000 0.578 142 P HA -0.177 nan 4.420 nan 0.000 0.219 142 P C 1.089 178.347 177.300 -0.070 0.000 1.147 142 P CA 1.488 64.566 63.100 -0.036 0.000 0.821 142 P CB 0.281 31.997 31.700 0.027 0.000 0.771 143 K N -2.595 117.751 120.400 -0.089 0.000 2.374 143 K HA 0.298 4.617 4.320 -0.001 0.000 0.202 143 K C 1.126 177.663 176.600 -0.106 0.000 1.040 143 K CA 0.620 56.863 56.287 -0.073 0.000 1.085 143 K CB 0.344 32.822 32.500 -0.037 0.000 0.873 143 K HN 0.130 nan 8.250 nan 0.000 0.539 144 G N 1.524 110.219 108.800 -0.176 0.000 2.218 144 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 144 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 144 G C -0.359 174.402 174.900 -0.232 0.000 0.994 144 G CA 0.080 45.064 45.100 -0.193 0.000 0.637 144 G HN 0.408 nan 8.290 nan 0.000 0.505 145 E N 1.686 121.748 120.200 -0.229 0.000 2.467 145 E HA 0.257 4.606 4.350 -0.001 0.000 0.264 145 E C 0.172 176.590 176.600 -0.304 0.000 1.020 145 E CA 0.742 57.034 56.400 -0.180 0.000 0.945 145 E CB 0.279 29.951 29.700 -0.046 0.000 0.942 145 E HN 0.800 nan 8.360 nan 0.000 0.449 146 Q N 1.764 121.517 119.800 -0.079 0.000 2.389 146 Q HA 0.466 4.805 4.340 -0.001 0.000 0.277 146 Q C -0.598 175.498 176.000 0.161 0.000 1.082 146 Q CA -1.013 54.808 55.803 0.029 0.000 0.810 146 Q CB 1.229 29.939 28.738 -0.047 0.000 1.374 146 Q HN 0.496 nan 8.270 nan 0.000 0.422 147 M N 1.714 121.452 119.600 0.230 0.000 2.245 147 M HA 0.195 4.675 4.480 -0.001 0.000 0.344 147 M C 0.921 177.259 176.300 0.064 0.000 1.170 147 M CA 0.065 55.441 55.300 0.128 0.000 1.135 147 M CB 0.538 33.177 32.600 0.065 0.000 1.574 147 M HN 0.495 nan 8.290 nan 0.000 0.452 148 R N 1.986 122.516 120.500 0.049 0.000 2.334 148 R HA 0.390 4.730 4.340 -0.001 0.000 0.212 148 R C -0.369 175.949 176.300 0.031 0.000 0.897 148 R CA 0.403 56.520 56.100 0.029 0.000 1.056 148 R CB 0.071 30.387 30.300 0.026 0.000 1.046 148 R HN 0.618 nan 8.270 nan 0.000 0.513 149 I N 1.177 121.768 120.570 0.035 0.000 2.569 149 I HA 0.303 4.473 4.170 -0.001 0.000 0.290 149 I C -0.829 175.308 176.117 0.033 0.000 1.088 149 I CA -0.678 60.644 61.300 0.037 0.000 1.047 149 I CB 2.437 40.461 38.000 0.039 0.000 1.237 149 I HN -0.297 nan 8.210 nan 0.000 0.421 150 I N 4.188 124.782 120.570 0.040 0.000 2.406 150 I HA 0.383 4.552 4.170 -0.001 0.000 0.290 150 I C 0.046 176.193 176.117 0.051 0.000 0.999 150 I CA -0.384 60.942 61.300 0.043 0.000 1.124 150 I CB 1.678 39.711 38.000 0.056 0.000 1.289 150 I HN 0.484 nan 8.210 nan 0.000 0.441 151 T N 7.800 122.380 114.554 0.043 0.000 2.807 151 T HA 0.759 5.108 4.350 -0.001 0.000 0.279 151 T C -0.453 174.285 174.700 0.064 0.000 0.993 151 T CA -0.343 61.787 62.100 0.050 0.000 0.970 151 T CB 0.769 69.656 68.868 0.032 0.000 0.950 151 T HN 0.486 nan 8.240 nan 0.000 0.441 152 M N 2.799 122.449 119.600 0.084 0.000 2.631 152 M HA 0.521 5.000 4.480 -0.001 0.000 0.288 152 M C -0.775 175.595 176.300 0.116 0.000 1.260 152 M CA -0.857 54.509 55.300 0.109 0.000 0.842 152 M CB 2.774 35.449 32.600 0.125 0.000 1.743 152 M HN 0.687 nan 8.290 nan 0.000 0.461 153 S N 1.481 117.265 115.700 0.140 0.000 2.751 153 S HA 0.464 4.933 4.470 -0.001 0.000 0.148 153 S C -1.184 173.482 174.600 0.111 0.000 1.057 153 S CA -0.884 57.387 58.200 0.118 0.000 1.103 153 S CB -0.600 62.684 63.200 0.139 0.000 1.709 153 S HN 0.606 nan 8.310 nan 0.000 0.484 154 L N -2.082 119.231 121.223 0.150 0.000 2.322 154 L HA 1.145 5.485 4.340 -0.001 0.000 0.252 154 L C -0.089 176.932 176.870 0.251 0.000 1.055 154 L CA -0.682 54.281 54.840 0.205 0.000 0.849 154 L CB 0.907 43.123 42.059 0.261 0.000 1.446 154 L HN 0.429 nan 8.230 nan 0.000 0.416 155 G N -2.104 106.907 108.800 0.350 0.000 2.649 155 G HA2 0.775 4.734 3.960 -0.001 0.000 0.290 155 G HA3 0.775 4.734 3.960 -0.001 0.000 0.290 155 G C -1.394 173.529 174.900 0.039 0.000 1.426 155 G CA -0.315 44.959 45.100 0.291 0.000 0.794 155 G HN 1.105 nan 8.290 nan 0.000 0.483 156 G N -1.506 107.047 108.800 -0.411 0.000 2.649 156 G HA2 0.664 4.623 3.960 -0.001 0.000 0.290 156 G HA3 0.664 4.623 3.960 -0.001 0.000 0.290 156 G C -2.691 171.840 174.900 -0.615 0.000 1.426 156 G CA -0.764 43.704 45.100 -1.054 0.000 0.794 156 G HN 0.379 nan 8.290 nan 0.000 0.483 157 P HA 0.190 nan 4.420 nan 0.000 0.249 157 P C 0.386 177.703 177.300 0.029 0.000 1.229 157 P CA 0.511 63.497 63.100 -0.190 0.000 0.788 157 P CB 0.622 32.188 31.700 -0.223 0.000 1.072 158 T N 1.031 115.575 114.554 -0.017 0.000 2.788 158 T HA 0.163 4.513 4.350 -0.001 0.000 0.296 158 T C -0.507 174.079 174.700 -0.190 0.000 1.009 158 T CA -0.214 61.877 62.100 -0.015 0.000 0.949 158 T CB 0.405 69.300 68.868 0.047 0.000 0.946 158 T HN -0.173 nan 8.240 nan 0.000 0.453 159 D N 2.922 123.033 120.400 -0.482 0.000 2.455 159 D HA 0.132 4.772 4.640 -0.001 0.000 0.234 159 D C 0.257 176.428 176.300 -0.215 0.000 1.224 159 D CA 0.288 53.860 54.000 -0.714 0.000 0.999 159 D CB 0.192 40.587 40.800 -0.675 0.000 1.072 159 D HN 0.261 nan 8.370 nan 0.000 0.514 160 S N 1.883 117.537 115.700 -0.077 0.000 2.603 160 S HA 0.074 4.543 4.470 -0.001 0.000 0.268 160 S C 1.287 175.904 174.600 0.029 0.000 1.317 160 S CA -0.605 57.595 58.200 0.000 0.000 1.012 160 S CB 1.213 64.430 63.200 0.028 0.000 0.926 160 S HN 0.364 nan 8.310 nan 0.000 0.539 161 E N 1.633 121.847 120.200 0.023 0.000 2.086 161 E HA -0.052 4.297 4.350 -0.001 0.000 0.190 161 E C 1.923 178.534 176.600 0.019 0.000 0.975 161 E CA 0.702 57.123 56.400 0.036 0.000 0.813 161 E CB -0.338 29.369 29.700 0.013 0.000 0.768 161 E HN 0.818 nan 8.360 nan 0.000 0.457 162 E N 0.650 120.851 120.200 0.001 0.000 2.033 162 E HA -0.220 4.129 4.350 -0.001 0.000 0.199 162 E C 2.069 178.669 176.600 -0.001 0.000 1.011 162 E CA 1.327 57.718 56.400 -0.015 0.000 0.815 162 E CB -0.167 29.521 29.700 -0.019 0.000 0.755 162 E HN 0.100 nan 8.360 nan 0.000 0.451 163 L N 0.582 121.820 121.223 0.026 0.000 2.191 163 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 163 L C 2.131 179.066 176.870 0.109 0.000 1.103 163 L CA 2.072 56.950 54.840 0.063 0.000 0.769 163 L CB -0.640 41.470 42.059 0.084 0.000 0.908 163 L HN 0.322 nan 8.230 nan 0.000 0.438 164 H N -1.505 117.508 119.070 -0.096 0.000 2.355 164 H HA -0.090 4.466 4.556 -0.001 0.000 0.303 164 H C 1.443 176.632 175.328 -0.231 0.000 1.061 164 H CA 0.979 56.825 56.048 -0.337 0.000 1.368 164 H CB 0.438 29.962 29.762 -0.397 0.000 1.412 164 H HN 0.342 nan 8.280 nan 0.000 0.523 165 D N 0.668 120.982 120.400 -0.142 0.000 2.144 165 D HA -0.104 4.535 4.640 -0.001 0.000 0.199 165 D C 2.156 178.403 176.300 -0.088 0.000 0.984 165 D CA 0.968 54.867 54.000 -0.169 0.000 0.834 165 D CB -0.286 40.445 40.800 -0.115 0.000 0.955 165 D HN 0.445 nan 8.370 nan 0.000 0.465 166 A N 0.712 123.503 122.820 -0.048 0.000 1.978 166 A HA -0.155 4.164 4.320 -0.001 0.000 0.220 166 A C 2.527 180.168 177.584 0.095 0.000 1.170 166 A CA 1.187 53.239 52.037 0.026 0.000 0.636 166 A CB -0.595 18.419 19.000 0.024 0.000 0.810 166 A HN 0.155 nan 8.150 nan 0.000 0.448 167 V N -0.226 119.701 119.914 0.022 0.000 2.346 167 V HA -0.212 3.908 4.120 -0.001 0.000 0.244 167 V C 2.355 178.439 176.094 -0.015 0.000 1.037 167 V CA 2.231 64.549 62.300 0.029 0.000 1.029 167 V CB -0.594 31.248 31.823 0.032 0.000 0.663 167 V HN 0.561 nan 8.190 nan 0.000 0.454 168 K N -0.790 119.540 120.400 -0.116 0.000 2.211 168 K HA -0.230 4.090 4.320 -0.001 0.000 0.204 168 K C 2.115 178.712 176.600 -0.006 0.000 1.047 168 K CA 1.792 58.012 56.287 -0.111 0.000 0.935 168 K CB -0.387 31.988 32.500 -0.208 0.000 0.728 168 K HN 0.503 nan 8.250 nan 0.000 0.452 169 Y N 1.586 121.828 120.300 -0.096 0.000 2.114 169 Y HA -0.256 4.293 4.550 -0.001 0.000 0.284 169 Y C 2.318 178.193 175.900 -0.042 0.000 1.143 169 Y CA 1.278 59.340 58.100 -0.063 0.000 1.135 169 Y CB -0.678 37.752 38.460 -0.050 0.000 0.980 169 Y HN 0.045 nan 8.280 nan 0.000 0.499 170 A N -0.566 122.252 122.820 -0.004 0.000 1.841 170 A HA -0.205 4.115 4.320 -0.001 0.000 0.216 170 A C 2.416 179.941 177.584 -0.098 0.000 1.199 170 A CA 2.448 54.444 52.037 -0.069 0.000 0.621 170 A CB -1.462 17.554 19.000 0.027 0.000 0.835 170 A HN 0.312 nan 8.150 nan 0.000 0.445 171 V N 1.082 120.963 119.914 -0.055 0.000 2.490 171 V HA -0.207 3.912 4.120 -0.001 0.000 0.250 171 V C 2.725 178.774 176.094 -0.076 0.000 1.061 171 V CA 2.309 64.576 62.300 -0.055 0.000 1.064 171 V CB -0.655 31.142 31.823 -0.044 0.000 0.670 171 V HN 0.812 nan 8.190 nan 0.000 0.461 172 S N -0.906 114.737 115.700 -0.096 0.000 2.603 172 S HA 0.063 4.532 4.470 -0.001 0.000 0.220 172 S C 1.036 175.554 174.600 -0.137 0.000 0.967 172 S CA 0.239 58.380 58.200 -0.098 0.000 0.920 172 S CB -0.225 62.928 63.200 -0.079 0.000 0.773 172 S HN 0.615 nan 8.310 nan 0.000 0.529 173 N N 2.306 120.895 118.700 -0.186 0.000 2.467 173 N HA 0.221 4.960 4.740 -0.001 0.000 0.278 173 N C -0.680 174.750 175.510 -0.133 0.000 1.306 173 N CA -0.139 52.789 53.050 -0.203 0.000 0.905 173 N CB 0.230 38.511 38.487 -0.343 0.000 1.236 173 N HN 0.197 nan 8.380 nan 0.000 0.509 174 N N -0.224 118.420 118.700 -0.093 0.000 2.714 174 N HA -0.149 4.590 4.740 -0.001 0.000 0.250 174 N C -0.783 174.703 175.510 -0.041 0.000 1.117 174 N CA 0.547 53.562 53.050 -0.058 0.000 0.719 174 N CB -1.296 37.159 38.487 -0.053 0.000 1.081 174 N HN 0.077 nan 8.380 nan 0.000 0.557 175 V N 0.579 120.466 119.914 -0.044 0.000 2.398 175 V HA 0.318 4.438 4.120 -0.001 0.000 0.286 175 V C 0.533 176.629 176.094 0.003 0.000 1.026 175 V CA -0.623 61.667 62.300 -0.016 0.000 0.868 175 V CB 2.042 33.852 31.823 -0.021 0.000 0.982 175 V HN 0.154 nan 8.190 nan 0.000 0.443 176 S N 3.765 119.479 115.700 0.023 0.000 2.545 176 S HA 0.467 4.936 4.470 -0.001 0.000 0.275 176 S C -0.182 174.446 174.600 0.047 0.000 1.299 176 S CA -0.501 57.723 58.200 0.039 0.000 1.048 176 S CB 1.355 64.592 63.200 0.061 0.000 0.938 176 S HN 0.490 nan 8.310 nan 0.000 0.496 177 V N 3.921 123.866 119.914 0.052 0.000 2.347 177 V HA 0.359 4.479 4.120 -0.001 0.000 0.280 177 V C -0.274 175.869 176.094 0.081 0.000 1.021 177 V CA -0.683 61.660 62.300 0.071 0.000 0.847 177 V CB 1.164 33.039 31.823 0.086 0.000 0.990 177 V HN 0.646 nan 8.190 nan 0.000 0.444 178 V N 4.646 124.609 119.914 0.082 0.000 2.334 178 V HA 0.390 4.510 4.120 -0.001 0.000 0.281 178 V C -0.108 176.039 176.094 0.088 0.000 1.016 178 V CA -0.327 62.023 62.300 0.083 0.000 0.832 178 V CB 1.450 33.318 31.823 0.075 0.000 0.999 178 V HN 1.018 nan 8.190 nan 0.000 0.439 179 C N 5.313 124.668 119.300 0.091 0.000 2.455 179 C HA 0.846 5.306 4.460 -0.001 0.000 0.320 179 C C 0.838 175.869 174.990 0.070 0.000 1.226 179 C CA -0.607 58.467 59.018 0.093 0.000 1.569 179 C CB 0.714 28.523 27.740 0.116 0.000 2.200 179 C HN 1.055 nan 8.230 nan 0.000 0.491 180 A N 4.355 127.211 122.820 0.060 0.000 2.546 180 A HA 0.488 4.808 4.320 -0.001 0.000 0.243 180 A C 0.688 178.276 177.584 0.007 0.000 1.063 180 A CA 0.567 52.621 52.037 0.029 0.000 0.757 180 A CB -0.029 18.980 19.000 0.014 0.000 0.991 180 A HN 1.905 nan 8.150 nan 0.000 0.503 181 A N 2.911 125.725 122.820 -0.011 0.000 2.492 181 A HA 0.507 4.827 4.320 -0.001 0.000 0.254 181 A C 0.923 178.461 177.584 -0.077 0.000 1.091 181 A CA 0.321 52.337 52.037 -0.035 0.000 0.768 181 A CB -0.199 18.779 19.000 -0.037 0.000 1.028 181 A HN 1.671 nan 8.150 nan 0.000 0.498 182 G N 2.737 111.494 108.800 -0.072 0.000 2.355 182 G HA2 0.397 4.356 3.960 -0.001 0.000 0.276 182 G HA3 0.397 4.356 3.960 -0.001 0.000 0.276 182 G C 0.237 175.056 174.900 -0.135 0.000 1.198 182 G CA -0.250 44.779 45.100 -0.118 0.000 0.876 182 G HN 1.051 nan 8.290 nan 0.000 0.478 194 F N 0.941 120.779 119.950 -0.187 0.000 2.923 194 F HA 0.436 4.962 4.527 -0.001 0.000 0.314 194 F C 1.377 177.057 175.800 -0.200 0.000 1.196 194 F CA 0.408 58.303 58.000 -0.176 0.000 1.320 194 F CB 0.682 39.602 39.000 -0.133 0.000 0.953 194 F HN 0.070 nan 8.300 nan 0.000 0.505 195 A N -0.532 122.171 122.820 -0.194 0.000 1.845 195 A HA -0.084 4.235 4.320 -0.001 0.000 0.215 195 A C 0.269 177.596 177.584 -0.429 0.000 1.195 195 A CA 1.422 53.192 52.037 -0.445 0.000 0.616 195 A CB -0.626 17.839 19.000 -0.892 0.000 0.832 195 A HN 0.313 nan 8.150 nan 0.000 0.443 196 Y N -1.914 118.292 120.300 -0.158 0.000 2.496 196 Y HA 0.426 4.976 4.550 -0.001 0.000 0.331 196 Y C -1.666 174.281 175.900 0.079 0.000 1.140 196 Y CA -2.314 55.657 58.100 -0.215 0.000 1.166 196 Y CB 0.649 38.923 38.460 -0.310 0.000 1.249 196 Y HN 0.035 nan 8.280 nan 0.000 0.479 197 P HA -0.116 nan 4.420 nan 0.000 0.226 197 P C 1.055 178.421 177.300 0.110 0.000 1.153 197 P CA 1.583 64.838 63.100 0.258 0.000 0.777 197 P CB 0.028 31.951 31.700 0.373 0.000 0.794 198 A N 1.201 124.056 122.820 0.058 0.000 1.892 198 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 198 A C 2.397 179.958 177.584 -0.038 0.000 1.188 198 A CA 2.357 54.411 52.037 0.028 0.000 0.631 198 A CB -1.679 17.326 19.000 0.007 0.000 0.822 198 A HN 0.218 nan 8.150 nan 0.000 0.447 199 A N -1.658 121.035 122.820 -0.212 0.000 2.054 199 A HA -0.082 4.238 4.320 -0.001 0.000 0.223 199 A C 0.927 178.492 177.584 -0.030 0.000 1.169 199 A CA 1.103 52.990 52.037 -0.250 0.000 0.655 199 A CB -0.734 17.889 19.000 -0.629 0.000 0.812 199 A HN 0.492 nan 8.150 nan 0.000 0.462 200 Y N -0.704 119.666 120.300 0.116 0.000 2.379 200 Y HA 0.135 4.685 4.550 -0.001 0.000 0.337 200 Y C 1.528 177.485 175.900 0.096 0.000 1.238 200 Y CA -0.176 58.007 58.100 0.137 0.000 1.405 200 Y CB 0.188 38.769 38.460 0.202 0.000 1.310 200 Y HN 0.338 nan 8.280 nan 0.000 0.569 201 N N 1.190 120.071 118.700 0.302 0.000 2.244 201 N HA -0.156 4.583 4.740 -0.001 0.000 0.183 201 N C 1.150 176.704 175.510 0.073 0.000 1.016 201 N CA 1.341 54.480 53.050 0.148 0.000 0.866 201 N CB 0.131 38.693 38.487 0.126 0.000 0.980 201 N HN 0.663 nan 8.380 nan 0.000 0.430 202 E N -0.382 119.877 120.200 0.098 0.000 2.476 202 E HA 0.057 4.406 4.350 -0.001 0.000 0.191 202 E C -0.218 176.380 176.600 -0.002 0.000 1.064 202 E CA -0.021 56.381 56.400 0.004 0.000 0.866 202 E CB -0.037 29.655 29.700 -0.014 0.000 0.952 202 E HN 0.073 nan 8.360 nan 0.000 0.492 203 V N 1.961 121.913 119.914 0.063 0.000 2.472 203 V HA 0.247 4.367 4.120 -0.001 0.000 0.290 203 V C 0.352 176.465 176.094 0.032 0.000 1.037 203 V CA -0.794 61.554 62.300 0.080 0.000 0.908 203 V CB 1.589 33.518 31.823 0.177 0.000 0.985 203 V HN 0.089 nan 8.190 nan 0.000 0.454 204 I N 4.677 125.272 120.570 0.042 0.000 2.389 204 I HA 0.303 4.472 4.170 -0.001 0.000 0.295 204 I C 0.797 176.969 176.117 0.090 0.000 1.117 204 I CA 0.547 61.897 61.300 0.083 0.000 1.317 204 I CB 0.559 38.639 38.000 0.134 0.000 1.431 204 I HN 0.682 nan 8.210 nan 0.000 0.521 205 A N 6.866 129.736 122.820 0.083 0.000 2.289 205 A HA 0.673 4.992 4.320 -0.001 0.000 0.298 205 A C -0.323 177.297 177.584 0.060 0.000 1.208 205 A CA -0.399 51.676 52.037 0.063 0.000 0.845 205 A CB 0.574 19.601 19.000 0.044 0.000 1.125 205 A HN 0.435 nan 8.150 nan 0.000 0.517 206 V N 3.231 123.173 119.914 0.048 0.000 2.444 206 V HA 0.623 4.742 4.120 -0.001 0.000 0.294 206 V C 0.931 177.037 176.094 0.021 0.000 1.022 206 V CA -0.011 62.314 62.300 0.043 0.000 0.850 206 V CB 1.265 33.120 31.823 0.054 0.000 0.992 206 V HN 1.131 nan 8.190 nan 0.000 0.426 207 G N 2.931 111.738 108.800 0.012 0.000 2.568 207 G HA2 0.840 4.799 3.960 -0.001 0.000 0.293 207 G HA3 0.840 4.799 3.960 -0.001 0.000 0.293 207 G C -0.549 174.353 174.900 0.004 0.000 1.347 207 G CA -0.093 45.001 45.100 -0.011 0.000 1.039 207 G HN 1.124 nan 8.290 nan 0.000 0.523 208 A N -1.608 121.203 122.820 -0.015 0.000 2.515 208 A HA 0.825 5.144 4.320 -0.001 0.000 0.296 208 A C -0.676 176.897 177.584 -0.018 0.000 1.094 208 A CA -0.208 51.830 52.037 0.000 0.000 0.718 208 A CB 1.796 20.791 19.000 -0.009 0.000 1.307 208 A HN 2.019 nan 8.150 nan 0.000 0.408 209 V N -0.778 119.142 119.914 0.010 0.000 3.114 209 V HA 0.767 4.886 4.120 -0.001 0.000 0.308 209 V C -0.550 175.503 176.094 -0.068 0.000 1.168 209 V CA -0.634 61.653 62.300 -0.022 0.000 1.015 209 V CB 1.653 33.494 31.823 0.031 0.000 1.050 209 V HN 1.098 nan 8.190 nan 0.000 0.433 210 D N 1.012 121.362 120.400 -0.084 0.000 2.398 210 D HA 0.239 4.878 4.640 -0.001 0.000 0.264 210 D C 0.514 176.729 176.300 -0.141 0.000 1.263 210 D CA -0.346 53.564 54.000 -0.151 0.000 1.037 210 D CB 0.228 40.991 40.800 -0.061 0.000 1.101 210 D HN 0.370 nan 8.370 nan 0.000 0.551 211 F N -0.836 119.120 119.950 0.009 0.000 2.748 211 F HA 0.063 4.589 4.527 -0.001 0.000 0.299 211 F C 1.535 177.301 175.800 -0.056 0.000 1.154 211 F CA 0.383 58.373 58.000 -0.017 0.000 1.446 211 F CB -0.211 38.791 39.000 0.005 0.000 1.112 211 F HN 0.222 nan 8.300 nan 0.000 0.584 212 D N -0.237 120.227 120.400 0.107 0.000 2.339 212 D HA 0.093 4.732 4.640 -0.001 0.000 0.217 212 D C 1.140 177.432 176.300 -0.014 0.000 1.050 212 D CA 0.358 54.381 54.000 0.039 0.000 0.856 212 D CB 0.200 41.027 40.800 0.046 0.000 0.922 212 D HN 0.141 nan 8.370 nan 0.000 0.518 213 L N 0.060 121.252 121.223 -0.051 0.000 3.598 213 L HA -0.273 4.066 4.340 -0.001 0.000 0.422 213 L C 0.075 177.019 176.870 0.123 0.000 1.262 213 L CA 0.511 55.295 54.840 -0.092 0.000 0.889 213 L CB -1.549 40.362 42.059 -0.245 0.000 1.857 213 L HN 0.042 nan 8.230 nan 0.000 0.858 214 R N -0.112 120.452 120.500 0.107 0.000 2.637 214 R HA 0.785 5.124 4.340 -0.001 0.000 0.291 214 R C -0.064 176.235 176.300 -0.001 0.000 0.963 214 R CA -0.792 55.409 56.100 0.169 0.000 0.901 214 R CB 1.790 32.160 30.300 0.118 0.000 1.160 214 R HN 0.109 nan 8.270 nan 0.000 0.457 215 L N 0.691 121.831 121.223 -0.137 0.000 2.469 215 L HA 0.580 4.919 4.340 -0.001 0.000 0.253 215 L C 0.085 176.907 176.870 -0.080 0.000 1.143 215 L CA -0.480 54.238 54.840 -0.203 0.000 0.804 215 L CB 1.116 42.930 42.059 -0.409 0.000 1.214 215 L HN 0.670 nan 8.230 nan 0.000 0.476 216 S N -2.019 113.645 115.700 -0.058 0.000 2.543 216 S HA 0.331 4.800 4.470 -0.001 0.000 0.271 216 S C -1.208 173.402 174.600 0.017 0.000 1.148 216 S CA -1.094 57.104 58.200 -0.004 0.000 0.914 216 S CB 1.460 64.673 63.200 0.022 0.000 1.096 216 S HN 0.505 nan 8.310 nan 0.000 0.471 217 D N 1.195 121.614 120.400 0.032 0.000 2.586 217 D HA 0.268 4.907 4.640 -0.001 0.000 0.234 217 D C 0.473 176.882 176.300 0.181 0.000 1.132 217 D CA 1.500 55.538 54.000 0.063 0.000 0.860 217 D CB -0.354 40.478 40.800 0.054 0.000 1.159 217 D HN 0.826 nan 8.370 nan 0.000 0.490 218 F N 0.607 120.527 119.950 -0.051 0.000 2.205 218 F HA -0.353 4.173 4.527 -0.001 0.000 0.588 218 F C 1.697 177.458 175.800 -0.065 0.000 0.501 218 F CA 1.566 59.533 58.000 -0.055 0.000 1.636 218 F CB -1.185 37.786 39.000 -0.049 0.000 2.412 218 F HN 0.452 nan 8.300 nan 0.000 0.252 219 T N -0.861 113.700 114.554 0.012 0.000 3.044 219 T HA 0.277 4.627 4.350 -0.001 0.000 0.250 219 T C 0.672 175.297 174.700 -0.125 0.000 1.081 219 T CA 0.454 62.505 62.100 -0.082 0.000 1.040 219 T CB -0.326 68.541 68.868 -0.001 0.000 0.962 219 T HN 0.296 nan 8.240 nan 0.000 0.506 220 N N 2.375 121.007 118.700 -0.114 0.000 2.416 220 N HA 0.260 5.000 4.740 -0.001 0.000 0.246 220 N C -0.148 175.285 175.510 -0.129 0.000 1.260 220 N CA 0.425 53.404 53.050 -0.118 0.000 0.897 220 N CB 0.786 39.218 38.487 -0.093 0.000 1.110 220 N HN 0.300 nan 8.380 nan 0.000 0.439 221 T N 0.221 114.711 114.554 -0.107 0.000 2.831 221 T HA 0.261 4.611 4.350 -0.001 0.000 0.287 221 T C 0.689 175.346 174.700 -0.073 0.000 1.070 221 T CA -0.570 61.472 62.100 -0.096 0.000 1.010 221 T CB 1.174 69.986 68.868 -0.093 0.000 1.264 221 T HN 0.402 nan 8.240 nan 0.000 0.532 222 N N 0.702 119.362 118.700 -0.067 0.000 2.282 222 N HA 0.160 4.900 4.740 -0.001 0.000 0.240 222 N C -0.150 175.325 175.510 -0.058 0.000 1.182 222 N CA -0.104 52.914 53.050 -0.055 0.000 0.874 222 N CB 0.233 38.690 38.487 -0.050 0.000 1.126 222 N HN 0.498 nan 8.380 nan 0.000 0.516 223 E N 0.498 120.661 120.200 -0.062 0.000 2.405 223 E HA 0.173 4.522 4.350 -0.001 0.000 0.253 223 E C -0.751 175.827 176.600 -0.037 0.000 1.257 223 E CA 0.041 56.403 56.400 -0.064 0.000 0.960 223 E CB 0.533 30.193 29.700 -0.067 0.000 1.077 223 E HN 0.113 nan 8.360 nan 0.000 0.512 224 E N 1.059 121.244 120.200 -0.026 0.000 2.073 224 E HA 0.255 4.604 4.350 -0.001 0.000 0.269 224 E C -0.541 176.070 176.600 0.017 0.000 0.917 224 E CA -0.572 55.830 56.400 0.002 0.000 0.757 224 E CB 0.684 30.391 29.700 0.011 0.000 1.111 224 E HN 0.348 nan 8.360 nan 0.000 0.410 225 I N -0.350 120.235 120.570 0.025 0.000 2.607 225 I HA 0.443 4.613 4.170 -0.001 0.000 0.305 225 I C -0.291 175.869 176.117 0.072 0.000 0.995 225 I CA -0.907 60.417 61.300 0.040 0.000 1.148 225 I CB 1.601 39.615 38.000 0.023 0.000 1.323 225 I HN 0.302 nan 8.210 nan 0.000 0.461 226 D N 4.165 124.626 120.400 0.101 0.000 2.389 226 D HA 0.442 5.081 4.640 -0.001 0.000 0.206 226 D C 0.485 176.850 176.300 0.109 0.000 1.055 226 D CA 0.464 54.556 54.000 0.153 0.000 0.856 226 D CB 1.193 42.159 40.800 0.277 0.000 0.957 226 D HN 0.508 nan 8.370 nan 0.000 0.509 227 I N 0.262 120.878 120.570 0.077 0.000 2.890 227 I HA 0.187 4.357 4.170 -0.001 0.000 0.301 227 I C -1.938 174.203 176.117 0.040 0.000 1.579 227 I CA -1.138 60.192 61.300 0.049 0.000 0.959 227 I CB 1.891 39.906 38.000 0.025 0.000 1.368 227 I HN -0.250 nan 8.210 nan 0.000 0.536 228 V N 1.961 121.899 119.914 0.040 0.000 2.604 228 V HA 1.019 5.139 4.120 -0.001 0.000 0.305 228 V C -0.440 175.631 176.094 -0.039 0.000 1.043 228 V CA -0.277 62.054 62.300 0.051 0.000 0.888 228 V CB 1.195 33.092 31.823 0.123 0.000 0.995 228 V HN 0.895 nan 8.190 nan 0.000 0.429 229 A N 4.873 127.670 122.820 -0.039 0.000 2.479 229 A HA 1.037 5.356 4.320 -0.001 0.000 0.296 229 A C -2.973 174.602 177.584 -0.016 0.000 1.121 229 A CA -2.136 49.804 52.037 -0.162 0.000 0.743 229 A CB 1.882 20.814 19.000 -0.113 0.000 1.323 229 A HN 0.758 nan 8.150 nan 0.000 0.415 230 P HA 0.221 nan 4.420 nan 0.000 0.269 230 P C 0.403 177.676 177.300 -0.044 0.000 1.209 230 P CA 0.700 63.734 63.100 -0.111 0.000 0.776 230 P CB 1.037 32.600 31.700 -0.229 0.000 0.876 231 G N 1.028 109.776 108.800 -0.086 0.000 3.873 231 G HA2 0.194 4.154 3.960 -0.001 0.000 0.232 231 G HA3 0.194 4.154 3.960 -0.001 0.000 0.232 231 G C -0.499 174.381 174.900 -0.033 0.000 1.097 231 G CA 0.066 45.170 45.100 0.007 0.000 0.889 231 G HN 0.402 nan 8.290 nan 0.000 0.532 232 V N 1.179 120.991 119.914 -0.170 0.000 2.370 232 V HA 0.668 4.787 4.120 -0.001 0.000 0.283 232 V C 1.109 177.095 176.094 -0.181 0.000 1.023 232 V CA 0.381 62.603 62.300 -0.130 0.000 0.857 232 V CB 0.847 32.599 31.823 -0.117 0.000 0.985 232 V HN 0.903 nan 8.190 nan 0.000 0.443 233 G N 4.892 113.696 108.800 0.006 0.000 2.256 233 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.272 233 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.272 233 G C -0.066 174.987 174.900 0.256 0.000 1.076 233 G CA 0.248 45.433 45.100 0.142 0.000 0.882 233 G HN 0.971 nan 8.290 nan 0.000 0.497 234 I N -1.251 119.446 120.570 0.211 0.000 2.312 234 I HA 0.644 4.813 4.170 -0.001 0.000 0.290 234 I C -0.077 176.229 176.117 0.316 0.000 1.008 234 I CA -0.935 60.551 61.300 0.309 0.000 1.226 234 I CB 0.848 39.046 38.000 0.331 0.000 1.371 234 I HN 0.084 nan 8.210 nan 0.000 0.468 235 K N 5.656 126.211 120.400 0.259 0.000 2.285 235 K HA 0.367 4.686 4.320 -0.001 0.000 0.286 235 K C -0.064 176.589 176.600 0.089 0.000 1.072 235 K CA -0.181 56.219 56.287 0.188 0.000 0.913 235 K CB 1.229 33.810 32.500 0.135 0.000 1.067 235 K HN 0.751 nan 8.250 nan 0.000 0.479 236 S N 1.415 117.048 115.700 -0.112 0.000 2.921 236 S HA 0.423 4.893 4.470 -0.001 0.000 0.315 236 S C -0.638 173.918 174.600 -0.073 0.000 1.087 236 S CA -0.760 57.276 58.200 -0.274 0.000 0.877 236 S CB 0.859 63.633 63.200 -0.709 0.000 1.340 236 S HN 0.609 nan 8.310 nan 0.000 0.622 237 T N 0.359 114.818 114.554 -0.158 0.000 2.897 237 T HA 0.568 4.917 4.350 -0.001 0.000 0.294 237 T C -0.820 173.859 174.700 -0.034 0.000 1.004 237 T CA -0.127 61.857 62.100 -0.194 0.000 1.106 237 T CB 0.743 69.270 68.868 -0.569 0.000 0.949 237 T HN 0.517 nan 8.240 nan 0.000 0.520 238 Y N 0.925 121.112 120.300 -0.188 0.000 2.914 238 Y HA 0.589 5.138 4.550 -0.001 0.000 0.315 238 Y C -0.045 175.848 175.900 -0.013 0.000 1.345 238 Y CA -2.019 56.062 58.100 -0.032 0.000 1.121 238 Y CB 0.979 39.471 38.460 0.054 0.000 1.363 238 Y HN 0.661 nan 8.280 nan 0.000 0.566 239 L N 1.561 122.585 121.223 -0.331 0.000 2.473 239 L HA 0.075 4.414 4.340 -0.001 0.000 0.268 239 L C -0.201 176.617 176.870 -0.087 0.000 1.215 239 L CA 0.560 55.254 54.840 -0.244 0.000 0.823 239 L CB 0.077 41.929 42.059 -0.345 0.000 1.099 239 L HN 0.762 nan 8.230 nan 0.000 0.483 240 D N 0.768 121.112 120.400 -0.093 0.000 2.800 240 D HA -0.173 4.467 4.640 -0.001 0.000 0.232 240 D C 0.610 176.826 176.300 -0.140 0.000 1.137 240 D CA 1.176 55.126 54.000 -0.085 0.000 0.718 240 D CB -1.047 39.731 40.800 -0.037 0.000 1.084 240 D HN 0.726 nan 8.370 nan 0.000 0.432 241 S N -3.481 112.069 115.700 -0.251 0.000 3.561 241 S HA -0.168 4.301 4.470 -0.001 0.000 0.318 241 S C 0.973 175.258 174.600 -0.525 0.000 1.181 241 S CA 1.031 58.864 58.200 -0.612 0.000 0.916 241 S CB -1.528 61.413 63.200 -0.431 0.000 0.966 241 S HN 0.874 nan 8.310 nan 0.000 0.550 242 G N -0.622 108.000 108.800 -0.295 0.000 2.857 242 G HA2 0.764 4.723 3.960 -0.001 0.000 0.217 242 G HA3 0.764 4.723 3.960 -0.001 0.000 0.217 242 G C -0.835 173.757 174.900 -0.514 0.000 1.357 242 G CA -0.910 44.086 45.100 -0.174 0.000 1.033 242 G HN 0.338 nan 8.290 nan 0.000 0.571 243 Y N -1.770 118.673 120.300 0.238 0.000 2.571 243 Y HA 0.657 5.206 4.550 -0.001 0.000 0.341 243 Y C 0.212 176.181 175.900 0.115 0.000 1.076 243 Y CA -0.727 57.495 58.100 0.202 0.000 1.029 243 Y CB 2.332 40.868 38.460 0.128 0.000 1.308 243 Y HN 0.787 nan 8.280 nan 0.000 0.461 244 A N 0.944 123.879 122.820 0.192 0.000 2.515 244 A HA 0.717 5.037 4.320 -0.001 0.000 0.296 244 A C -1.581 176.072 177.584 0.115 0.000 1.094 244 A CA -0.827 51.185 52.037 -0.041 0.000 0.718 244 A CB 1.971 20.606 19.000 -0.608 0.000 1.307 244 A HN 0.749 nan 8.150 nan 0.000 0.408 245 E N 1.739 121.978 120.200 0.066 0.000 2.149 245 E HA 0.557 4.906 4.350 -0.001 0.000 0.255 245 E C -1.328 175.316 176.600 0.073 0.000 0.888 245 E CA -0.331 56.145 56.400 0.127 0.000 0.742 245 E CB 0.422 30.185 29.700 0.105 0.000 1.164 245 E HN 0.589 nan 8.360 nan 0.000 0.422 246 L N 1.873 123.134 121.223 0.063 0.000 2.344 246 L HA 0.639 4.978 4.340 -0.001 0.000 0.272 246 L C -0.080 176.817 176.870 0.045 0.000 1.035 246 L CA -1.044 53.788 54.840 -0.013 0.000 0.807 246 L CB 1.901 43.815 42.059 -0.242 0.000 1.237 246 L HN 0.315 nan 8.230 nan 0.000 0.442 247 S N 0.107 115.862 115.700 0.092 0.000 2.557 247 S HA 0.906 5.376 4.470 -0.001 0.000 0.291 247 S C -0.171 174.577 174.600 0.247 0.000 1.116 247 S CA -0.556 57.710 58.200 0.110 0.000 0.992 247 S CB 1.976 65.210 63.200 0.056 0.000 1.028 247 S HN 1.068 nan 8.310 nan 0.000 0.484 248 G N 0.905 109.843 108.800 0.230 0.000 2.328 248 G HA2 0.320 4.279 3.960 -0.001 0.000 0.299 248 G HA3 0.320 4.279 3.960 -0.001 0.000 0.299 248 G C 0.159 175.097 174.900 0.064 0.000 1.435 248 G CA -0.419 44.833 45.100 0.253 0.000 0.865 248 G HN 0.417 nan 8.290 nan 0.000 0.601 249 T N 0.912 115.433 114.554 -0.056 0.000 2.857 249 T HA 0.108 4.458 4.350 -0.001 0.000 0.266 249 T C 2.556 177.242 174.700 -0.024 0.000 1.048 249 T CA 2.082 64.139 62.100 -0.072 0.000 1.139 249 T CB -0.197 68.574 68.868 -0.162 0.000 0.874 249 T HN 1.266 nan 8.240 nan 0.000 0.455 250 A N 0.401 123.202 122.820 -0.031 0.000 2.248 250 A HA 0.197 4.517 4.320 -0.001 0.000 0.210 250 A C 1.828 179.449 177.584 0.060 0.000 1.174 250 A CA 0.799 52.840 52.037 0.006 0.000 0.750 250 A CB -0.665 18.318 19.000 -0.029 0.000 0.780 250 A HN 0.418 nan 8.150 nan 0.000 0.478 251 M N -1.835 117.798 119.600 0.056 0.000 2.313 251 M HA 0.317 4.796 4.480 -0.001 0.000 0.273 251 M C 1.848 178.247 176.300 0.165 0.000 1.049 251 M CA 0.716 56.064 55.300 0.080 0.000 1.004 251 M CB 0.448 33.084 32.600 0.060 0.000 1.461 251 M HN 0.366 nan 8.290 nan 0.000 0.514 252 A N 0.300 123.215 122.820 0.160 0.000 1.835 252 A HA 0.185 4.505 4.320 -0.001 0.000 0.213 252 A C 2.287 180.003 177.584 0.219 0.000 1.210 252 A CA 1.486 53.671 52.037 0.246 0.000 0.605 252 A CB -1.187 17.880 19.000 0.112 0.000 0.860 252 A HN 0.395 nan 8.150 nan 0.000 0.447 253 A N 0.631 123.517 122.820 0.110 0.000 1.916 253 A HA -0.249 4.070 4.320 -0.001 0.000 0.224 253 A C 0.332 177.951 177.584 0.058 0.000 1.366 253 A CA 2.648 54.733 52.037 0.080 0.000 0.692 253 A CB -2.238 16.801 19.000 0.066 0.000 0.841 253 A HN 0.470 nan 8.150 nan 0.000 0.480 254 P HA -0.207 nan 4.420 nan 0.000 0.217 254 P C 0.853 178.118 177.300 -0.059 0.000 1.151 254 P CA 2.044 65.109 63.100 -0.059 0.000 0.849 254 P CB -0.502 31.117 31.700 -0.135 0.000 0.787 255 H N -0.938 118.154 119.070 0.037 0.000 2.390 255 H HA -0.089 4.467 4.556 -0.001 0.000 0.298 255 H C 1.920 177.257 175.328 0.015 0.000 1.106 255 H CA 1.192 57.258 56.048 0.030 0.000 1.297 255 H CB -0.871 28.900 29.762 0.016 0.000 1.375 255 H HN -0.066 nan 8.280 nan 0.000 0.509 256 V N 0.362 120.356 119.914 0.134 0.000 2.667 256 V HA -0.179 3.940 4.120 -0.001 0.000 0.252 256 V C 2.399 178.533 176.094 0.066 0.000 1.065 256 V CA 1.391 63.737 62.300 0.077 0.000 1.083 256 V CB -0.655 31.207 31.823 0.065 0.000 0.692 256 V HN 0.582 nan 8.190 nan 0.000 0.468 257 A N 0.445 123.300 122.820 0.058 0.000 1.898 257 A HA 0.098 4.417 4.320 -0.001 0.000 0.214 257 A C 2.387 179.999 177.584 0.046 0.000 1.183 257 A CA 1.435 53.500 52.037 0.047 0.000 0.622 257 A CB -1.027 17.992 19.000 0.032 0.000 0.824 257 A HN 0.465 nan 8.150 nan 0.000 0.444 258 G N -0.013 108.815 108.800 0.047 0.000 2.480 258 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.216 258 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.216 258 G C 1.796 176.744 174.900 0.080 0.000 1.200 258 G CA 1.682 46.818 45.100 0.060 0.000 0.782 258 G HN 0.804 nan 8.290 nan 0.000 0.554 259 A N 0.431 123.304 122.820 0.089 0.000 1.940 259 A HA 0.036 4.355 4.320 -0.001 0.000 0.219 259 A C 2.474 180.099 177.584 0.069 0.000 1.176 259 A CA 1.455 53.543 52.037 0.084 0.000 0.631 259 A CB -0.451 18.586 19.000 0.061 0.000 0.814 259 A HN 0.373 nan 8.150 nan 0.000 0.446 260 L N -0.910 120.350 121.223 0.061 0.000 2.079 260 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 260 L C 3.089 179.993 176.870 0.058 0.000 1.081 260 L CA 1.123 55.997 54.840 0.057 0.000 0.752 260 L CB -0.489 41.606 42.059 0.060 0.000 0.896 260 L HN 0.463 nan 8.230 nan 0.000 0.433 261 A N 0.019 122.874 122.820 0.058 0.000 1.933 261 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 261 A C 2.208 179.829 177.584 0.061 0.000 1.175 261 A CA 1.274 53.343 52.037 0.054 0.000 0.628 261 A CB -0.576 18.451 19.000 0.045 0.000 0.814 261 A HN 0.380 nan 8.150 nan 0.000 0.444 262 L N -0.615 120.656 121.223 0.079 0.000 2.017 262 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 262 L C 2.474 179.393 176.870 0.082 0.000 1.073 262 L CA 1.336 56.233 54.840 0.095 0.000 0.745 262 L CB -0.747 41.394 42.059 0.137 0.000 0.894 262 L HN 0.330 nan 8.230 nan 0.000 0.432 263 I N 0.242 120.856 120.570 0.073 0.000 2.208 263 I HA -0.327 3.842 4.170 -0.001 0.000 0.245 263 I C 2.547 178.705 176.117 0.068 0.000 1.097 263 I CA 1.522 62.862 61.300 0.067 0.000 1.363 263 I CB -0.304 37.728 38.000 0.053 0.000 1.051 263 I HN 0.203 nan 8.210 nan 0.000 0.413 264 I N 0.777 121.383 120.570 0.059 0.000 2.127 264 I HA -0.324 3.845 4.170 -0.001 0.000 0.241 264 I C 2.250 178.403 176.117 0.060 0.000 1.075 264 I CA 1.570 62.901 61.300 0.052 0.000 1.334 264 I CB -0.773 37.253 38.000 0.042 0.000 1.040 264 I HN 0.327 nan 8.210 nan 0.000 0.405 265 N N 1.224 119.960 118.700 0.060 0.000 2.069 265 N HA -0.177 4.562 4.740 -0.001 0.000 0.191 265 N C 1.849 177.403 175.510 0.073 0.000 1.031 265 N CA 1.655 54.741 53.050 0.061 0.000 0.852 265 N CB -0.577 37.944 38.487 0.057 0.000 1.018 265 N HN 0.439 nan 8.380 nan 0.000 0.423 266 L N -1.010 120.261 121.223 0.080 0.000 2.049 266 L HA 0.285 4.624 4.340 -0.001 0.000 0.203 266 L C 2.199 179.136 176.870 0.111 0.000 1.074 266 L CA 1.739 56.629 54.840 0.083 0.000 0.749 266 L CB -1.130 40.974 42.059 0.075 0.000 0.907 266 L HN -0.001 nan 8.230 nan 0.000 0.439 267 A N 0.135 123.044 122.820 0.149 0.000 1.896 267 A HA -0.338 3.981 4.320 -0.001 0.000 0.220 267 A C 2.270 180.047 177.584 0.321 0.000 1.206 267 A CA 2.511 54.717 52.037 0.283 0.000 0.647 267 A CB -1.093 18.047 19.000 0.234 0.000 0.828 267 A HN 0.682 nan 8.150 nan 0.000 0.455 268 E N -1.061 119.243 120.200 0.174 0.000 2.110 268 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 268 E C 1.753 178.440 176.600 0.144 0.000 0.988 268 E CA 1.137 57.622 56.400 0.142 0.000 0.804 268 E CB -0.148 29.596 29.700 0.074 0.000 0.745 268 E HN 0.630 nan 8.360 nan 0.000 0.458 269 D N -0.358 120.108 120.400 0.110 0.000 2.117 269 D HA -0.127 4.513 4.640 -0.001 0.000 0.197 269 D C 1.748 178.091 176.300 0.072 0.000 0.987 269 D CA 1.372 55.419 54.000 0.078 0.000 0.829 269 D CB -0.065 40.770 40.800 0.057 0.000 0.961 269 D HN 0.205 nan 8.370 nan 0.000 0.460 270 A N -1.033 121.834 122.820 0.078 0.000 1.930 270 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 270 A C 1.938 179.455 177.584 -0.113 0.000 1.175 270 A CA 0.887 52.897 52.037 -0.044 0.000 0.627 270 A CB -0.733 18.198 19.000 -0.115 0.000 0.815 270 A HN 0.291 nan 8.150 nan 0.000 0.443 271 F N -1.201 118.758 119.950 0.015 0.000 2.619 271 F HA 0.167 4.693 4.527 -0.001 0.000 0.293 271 F C 0.521 176.328 175.800 0.012 0.000 1.119 271 F CA 0.644 58.653 58.000 0.014 0.000 1.445 271 F CB 0.511 39.520 39.000 0.014 0.000 1.119 271 F HN -0.046 nan 8.300 nan 0.000 0.573 272 K N 1.527 122.037 120.400 0.184 0.000 3.239 272 K HA -0.219 4.100 4.320 -0.001 0.000 0.270 272 K C -0.305 176.352 176.600 0.095 0.000 1.083 272 K CA 0.478 56.828 56.287 0.106 0.000 0.782 272 K CB -1.486 31.053 32.500 0.066 0.000 1.290 272 K HN 0.522 nan 8.250 nan 0.000 0.474 273 R N -1.130 119.429 120.500 0.097 0.000 2.728 273 R HA 0.294 4.633 4.340 -0.001 0.000 0.274 273 R C -1.101 175.219 176.300 0.033 0.000 1.032 273 R CA -0.534 55.604 56.100 0.063 0.000 0.866 273 R CB 1.283 31.635 30.300 0.086 0.000 1.263 273 R HN 0.035 nan 8.270 nan 0.000 0.475 274 S N 1.453 117.155 115.700 0.003 0.000 2.610 274 S HA 0.548 5.017 4.470 -0.001 0.000 0.273 274 S C -0.483 174.085 174.600 -0.054 0.000 1.274 274 S CA -0.546 57.644 58.200 -0.016 0.000 1.023 274 S CB 0.730 63.919 63.200 -0.017 0.000 0.962 274 S HN 0.317 nan 8.310 nan 0.000 0.523 275 L N 2.200 123.384 121.223 -0.066 0.000 2.341 275 L HA 0.468 4.807 4.340 -0.001 0.000 0.278 275 L C 0.486 177.312 176.870 -0.073 0.000 1.005 275 L CA -0.735 54.039 54.840 -0.111 0.000 0.818 275 L CB 1.883 43.844 42.059 -0.164 0.000 1.259 275 L HN 0.713 nan 8.230 nan 0.000 0.418 276 S N 0.100 115.755 115.700 -0.074 0.000 2.579 276 S HA 0.018 4.487 4.470 -0.001 0.000 0.275 276 S C 0.975 175.556 174.600 -0.032 0.000 1.345 276 S CA -0.066 58.104 58.200 -0.050 0.000 1.031 276 S CB 1.198 64.370 63.200 -0.047 0.000 0.892 276 S HN 0.788 nan 8.310 nan 0.000 0.529 277 E N 2.011 122.199 120.200 -0.020 0.000 2.333 277 E HA -0.102 4.248 4.350 -0.001 0.000 0.198 277 E C 1.374 177.997 176.600 0.039 0.000 1.007 277 E CA 1.869 58.272 56.400 0.006 0.000 0.845 277 E CB -1.017 28.681 29.700 -0.003 0.000 0.766 277 E HN 0.689 nan 8.360 nan 0.000 0.507 278 T N 0.731 115.299 114.554 0.023 0.000 2.737 278 T HA -0.122 4.228 4.350 -0.001 0.000 0.265 278 T C 1.437 176.190 174.700 0.088 0.000 1.038 278 T CA 1.581 63.717 62.100 0.060 0.000 1.144 278 T CB -0.223 68.660 68.868 0.025 0.000 0.866 278 T HN 0.367 nan 8.240 nan 0.000 0.434 279 E N 0.480 120.685 120.200 0.008 0.000 2.150 279 E HA -0.040 4.309 4.350 -0.001 0.000 0.193 279 E C 2.147 178.726 176.600 -0.035 0.000 0.985 279 E CA 0.618 56.989 56.400 -0.049 0.000 0.814 279 E CB -0.085 29.524 29.700 -0.151 0.000 0.752 279 E HN 0.353 nan 8.360 nan 0.000 0.466 280 I N 0.551 121.121 120.570 0.001 0.000 2.252 280 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 280 I C 2.337 178.496 176.117 0.069 0.000 1.102 280 I CA 1.224 62.539 61.300 0.025 0.000 1.385 280 I CB -0.984 37.038 38.000 0.036 0.000 1.064 280 I HN 0.165 nan 8.210 nan 0.000 0.414 281 Y N 2.317 122.613 120.300 -0.007 0.000 2.151 281 Y HA -0.278 4.271 4.550 -0.001 0.000 0.284 281 Y C 2.600 178.507 175.900 0.012 0.000 1.166 281 Y CA 1.787 59.891 58.100 0.007 0.000 1.163 281 Y CB -0.393 38.073 38.460 0.009 0.000 0.974 281 Y HN 0.137 nan 8.280 nan 0.000 0.511 282 A N -0.215 122.541 122.820 -0.106 0.000 1.933 282 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 282 A C 2.060 179.569 177.584 -0.125 0.000 1.175 282 A CA 1.684 53.633 52.037 -0.148 0.000 0.628 282 A CB -0.540 18.444 19.000 -0.027 0.000 0.814 282 A HN 0.505 nan 8.150 nan 0.000 0.444 283 Q N -0.913 118.850 119.800 -0.062 0.000 2.167 283 Q HA -0.090 4.249 4.340 -0.001 0.000 0.202 283 Q C 2.044 178.012 176.000 -0.053 0.000 0.970 283 Q CA 1.293 57.087 55.803 -0.016 0.000 0.855 283 Q CB -0.569 28.188 28.738 0.032 0.000 0.911 283 Q HN 0.659 nan 8.270 nan 0.000 0.438 284 L N 0.246 121.405 121.223 -0.107 0.000 2.044 284 L HA -0.108 4.231 4.340 -0.001 0.000 0.205 284 L C 2.166 178.946 176.870 -0.151 0.000 1.075 284 L CA 1.379 56.157 54.840 -0.103 0.000 0.747 284 L CB -0.540 41.474 42.059 -0.075 0.000 0.903 284 L HN 0.111 nan 8.230 nan 0.000 0.435 285 V N -1.154 118.590 119.914 -0.283 0.000 2.548 285 V HA -0.117 4.003 4.120 -0.001 0.000 0.249 285 V C 2.567 178.586 176.094 -0.125 0.000 1.055 285 V CA 1.404 63.568 62.300 -0.227 0.000 1.065 285 V CB -1.330 30.298 31.823 -0.325 0.000 0.681 285 V HN 0.681 nan 8.190 nan 0.000 0.462 286 R N 1.137 121.568 120.500 -0.115 0.000 2.357 286 R HA 0.042 4.382 4.340 -0.001 0.000 0.202 286 R C 1.664 177.944 176.300 -0.033 0.000 1.047 286 R CA 1.035 57.102 56.100 -0.055 0.000 1.034 286 R CB -0.525 29.756 30.300 -0.031 0.000 0.875 286 R HN 0.493 nan 8.270 nan 0.000 0.473 287 R N 0.512 120.987 120.500 -0.043 0.000 2.935 287 R HA 0.367 4.707 4.340 -0.001 0.000 0.354 287 R C -1.009 175.269 176.300 -0.036 0.000 1.206 287 R CA 0.099 56.181 56.100 -0.030 0.000 1.082 287 R CB 1.502 31.787 30.300 -0.026 0.000 1.431 287 R HN 0.224 nan 8.270 nan 0.000 0.582 288 A N 0.461 123.267 122.820 -0.023 0.000 2.340 288 A HA 0.390 4.709 4.320 -0.001 0.000 0.297 288 A C -0.355 177.254 177.584 0.043 0.000 1.195 288 A CA -0.533 51.503 52.037 -0.001 0.000 0.769 288 A CB 1.168 20.160 19.000 -0.013 0.000 1.163 288 A HN 0.092 nan 8.150 nan 0.000 0.472 289 T N 5.626 120.237 114.554 0.095 0.000 2.728 289 T HA 0.464 4.814 4.350 -0.001 0.000 0.296 289 T C -2.481 172.291 174.700 0.120 0.000 0.940 289 T CA -0.722 61.438 62.100 0.100 0.000 1.013 289 T CB 0.723 69.657 68.868 0.110 0.000 0.912 289 T HN 0.440 nan 8.240 nan 0.000 0.484 290 P HA 0.259 nan 4.420 nan 0.000 0.270 290 P C 0.209 177.540 177.300 0.052 0.000 1.223 290 P CA -0.200 62.946 63.100 0.077 0.000 0.785 290 P CB 0.645 32.370 31.700 0.043 0.000 0.923 291 I N -0.474 120.121 120.570 0.041 0.000 4.288 291 I HA 0.266 4.435 4.170 -0.001 0.000 0.331 291 I C 1.530 177.495 176.117 -0.254 0.000 1.322 291 I CA 0.607 61.863 61.300 -0.072 0.000 1.149 291 I CB 0.065 38.061 38.000 -0.006 0.000 1.112 291 I HN 0.636 nan 8.210 nan 0.000 0.403 292 G N 0.837 109.517 108.800 -0.200 0.000 2.316 292 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.203 292 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.203 292 G C 0.238 174.978 174.900 -0.267 0.000 0.999 292 G CA -0.654 44.284 45.100 -0.270 0.000 0.649 292 G HN 0.089 nan 8.290 nan 0.000 0.489 293 F N 2.761 122.715 119.950 0.007 0.000 2.485 293 F HA 0.493 5.019 4.527 -0.001 0.000 0.327 293 F C 1.732 177.541 175.800 0.014 0.000 1.203 293 F CA 0.381 58.387 58.000 0.010 0.000 1.295 293 F CB 0.160 39.168 39.000 0.013 0.000 1.191 293 F HN 0.205 nan 8.300 nan 0.000 0.588 294 T N -1.011 113.684 114.554 0.235 0.000 2.856 294 T HA 0.350 4.699 4.350 -0.001 0.000 0.306 294 T C 1.024 175.798 174.700 0.125 0.000 1.062 294 T CA -0.369 61.809 62.100 0.131 0.000 1.083 294 T CB 0.992 69.916 68.868 0.094 0.000 0.984 294 T HN 0.728 nan 8.240 nan 0.000 0.542 295 A N 1.153 124.025 122.820 0.086 0.000 2.172 295 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 295 A C 2.419 180.037 177.584 0.057 0.000 1.154 295 A CA 0.773 52.854 52.037 0.074 0.000 0.701 295 A CB -0.640 18.397 19.000 0.061 0.000 0.789 295 A HN 0.885 nan 8.150 nan 0.000 0.465 296 Q N -0.797 119.032 119.800 0.048 0.000 2.187 296 Q HA 0.002 4.341 4.340 -0.001 0.000 0.199 296 Q C 2.162 178.169 176.000 0.012 0.000 0.957 296 Q CA 1.318 57.137 55.803 0.027 0.000 0.857 296 Q CB -0.239 28.510 28.738 0.019 0.000 0.929 296 Q HN 0.673 nan 8.270 nan 0.000 0.453 297 A N 1.548 124.378 122.820 0.016 0.000 2.044 297 A HA -0.083 4.237 4.320 -0.001 0.000 0.213 297 A C 1.518 179.083 177.584 -0.033 0.000 1.169 297 A CA 0.890 52.903 52.037 -0.040 0.000 0.724 297 A CB 0.124 19.066 19.000 -0.097 0.000 0.840 297 A HN 0.426 nan 8.150 nan 0.000 0.463 298 E N -1.839 118.388 120.200 0.045 0.000 2.676 298 E HA 0.400 4.749 4.350 -0.001 0.000 0.222 298 E C 1.142 177.796 176.600 0.090 0.000 0.968 298 E CA 0.312 56.765 56.400 0.087 0.000 1.090 298 E CB -0.262 29.557 29.700 0.199 0.000 1.066 298 E HN 0.435 nan 8.360 nan 0.000 0.496 299 G N 3.016 111.859 108.800 0.071 0.000 2.699 299 G HA2 -0.467 3.492 3.960 -0.001 0.000 0.351 299 G HA3 -0.467 3.492 3.960 -0.001 0.000 0.351 299 G C 0.987 175.934 174.900 0.077 0.000 1.191 299 G CA 0.942 46.086 45.100 0.073 0.000 0.953 299 G HN 0.385 nan 8.290 nan 0.000 0.557 300 N N 2.798 121.541 118.700 0.071 0.000 2.282 300 N HA 0.369 5.109 4.740 -0.001 0.000 0.185 300 N C 1.056 176.604 175.510 0.063 0.000 1.099 300 N CA 1.620 54.702 53.050 0.054 0.000 0.878 300 N CB 1.226 39.727 38.487 0.023 0.000 0.993 300 N HN 1.414 nan 8.380 nan 0.000 0.481 301 G N 0.625 109.479 108.800 0.091 0.000 2.302 301 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.276 301 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.276 301 G C -1.693 173.312 174.900 0.175 0.000 1.316 301 G CA -0.911 44.273 45.100 0.141 0.000 0.988 301 G HN 0.058 nan 8.290 nan 0.000 0.479 302 F N 0.572 120.551 119.950 0.047 0.000 2.379 302 F HA 0.711 5.238 4.527 -0.001 0.000 0.332 302 F C 0.578 176.389 175.800 0.018 0.000 1.096 302 F CA -1.162 56.859 58.000 0.035 0.000 1.105 302 F CB 1.304 40.331 39.000 0.044 0.000 1.189 302 F HN 0.479 nan 8.300 nan 0.000 0.515 303 L N 5.384 126.131 121.223 -0.794 0.000 2.530 303 L HA 0.195 4.534 4.340 -0.001 0.000 0.273 303 L C -0.106 176.538 176.870 -0.378 0.000 1.141 303 L CA 0.325 54.846 54.840 -0.532 0.000 0.905 303 L CB -0.641 41.096 42.059 -0.537 0.000 1.202 303 L HN 0.739 nan 8.230 nan 0.000 0.473 304 T N 2.845 117.336 114.554 -0.105 0.000 3.241 304 T HA 0.278 4.627 4.350 -0.001 0.000 0.387 304 T C 1.331 176.020 174.700 -0.017 0.000 1.451 304 T CA -0.530 61.572 62.100 0.002 0.000 1.363 304 T CB -0.087 68.830 68.868 0.081 0.000 1.074 304 T HN 0.528 nan 8.240 nan 0.000 0.598 305 L N 0.926 122.129 121.223 -0.034 0.000 2.556 305 L HA -0.083 4.256 4.340 -0.001 0.000 0.230 305 L C 1.587 178.450 176.870 -0.012 0.000 1.163 305 L CA 1.418 56.245 54.840 -0.022 0.000 0.819 305 L CB -0.066 41.982 42.059 -0.018 0.000 0.939 305 L HN 0.618 nan 8.230 nan 0.000 0.452 306 D N -1.737 118.655 120.400 -0.012 0.000 2.469 306 D HA 0.012 4.651 4.640 -0.001 0.000 0.215 306 D C 1.959 178.252 176.300 -0.011 0.000 1.154 306 D CA -0.111 53.882 54.000 -0.013 0.000 0.832 306 D CB 0.403 41.189 40.800 -0.023 0.000 1.008 306 D HN 0.080 nan 8.370 nan 0.000 0.506 307 L N 0.155 121.373 121.223 -0.007 0.000 2.043 307 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 307 L C 1.807 178.664 176.870 -0.021 0.000 1.075 307 L CA 1.224 56.058 54.840 -0.010 0.000 0.752 307 L CB -0.167 41.889 42.059 -0.005 0.000 0.891 307 L HN 0.115 nan 8.230 nan 0.000 0.432 308 V N -0.418 119.485 119.914 -0.017 0.000 2.343 308 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 308 V C 2.373 178.448 176.094 -0.031 0.000 1.051 308 V CA 1.794 64.080 62.300 -0.022 0.000 1.036 308 V CB -0.372 31.445 31.823 -0.010 0.000 0.654 308 V HN 0.401 nan 8.190 nan 0.000 0.451 309 E N -0.113 120.072 120.200 -0.025 0.000 2.110 309 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 309 E C 2.408 178.985 176.600 -0.037 0.000 0.988 309 E CA 1.074 57.456 56.400 -0.028 0.000 0.804 309 E CB -0.253 29.435 29.700 -0.021 0.000 0.745 309 E HN 0.362 nan 8.360 nan 0.000 0.458 310 R N 0.069 120.547 120.500 -0.036 0.000 2.096 310 R HA -0.085 4.255 4.340 -0.001 0.000 0.235 310 R C 2.263 178.527 176.300 -0.061 0.000 1.127 310 R CA 1.585 57.660 56.100 -0.040 0.000 0.968 310 R CB -0.305 29.977 30.300 -0.031 0.000 0.861 310 R HN 0.370 nan 8.270 nan 0.000 0.440 311 I N -2.726 117.801 120.570 -0.071 0.000 3.728 311 I HA 0.081 4.250 4.170 -0.001 0.000 0.307 311 I C 1.362 177.384 176.117 -0.158 0.000 1.276 311 I CA 0.337 61.571 61.300 -0.110 0.000 1.285 311 I CB 0.061 38.002 38.000 -0.098 0.000 1.038 311 I HN -0.127 nan 8.210 nan 0.000 0.445 312 T N 2.149 116.634 114.554 -0.115 0.000 2.544 312 T HA -0.174 4.175 4.350 -0.001 0.000 0.264 312 T C 1.915 176.517 174.700 -0.163 0.000 1.096 312 T CA 2.426 64.460 62.100 -0.110 0.000 1.181 312 T CB -0.934 67.901 68.868 -0.055 0.000 0.864 312 T HN 0.650 nan 8.240 nan 0.000 0.415 313 G N 2.150 110.878 108.800 -0.120 0.000 2.450 313 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.220 313 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.220 313 G C 0.598 175.309 174.900 -0.315 0.000 1.130 313 G CA 0.388 45.431 45.100 -0.095 0.000 0.760 313 G HN 0.463 nan 8.290 nan 0.000 0.557 314 Q N 0.366 119.901 119.800 -0.441 0.000 2.286 314 Q HA 0.390 4.729 4.340 -0.001 0.000 0.267 314 Q C -1.145 174.428 176.000 -0.712 0.000 1.028 314 Q CA 0.317 55.870 55.803 -0.416 0.000 0.901 314 Q CB 0.676 29.266 28.738 -0.247 0.000 1.183 314 Q HN 0.317 nan 8.270 nan 0.000 0.392 315 F N -0.449 119.500 119.950 -0.003 0.000 2.611 315 F HA 0.336 4.863 4.527 -0.001 0.000 0.324 315 F C 1.322 177.121 175.800 -0.002 0.000 1.061 315 F CA -0.816 57.182 58.000 -0.002 0.000 0.954 315 F CB 1.213 40.212 39.000 -0.002 0.000 1.301 315 F HN 0.316 nan 8.300 nan 0.000 0.482 316 T N -0.024 114.645 114.554 0.192 0.000 5.570 316 T HA 0.536 4.886 4.350 -0.001 0.000 0.280 316 T C 0.276 175.026 174.700 0.084 0.000 0.813 316 T CA 0.855 63.014 62.100 0.099 0.000 1.702 316 T CB -0.225 68.686 68.868 0.071 0.000 1.406 316 T HN 0.835 nan 8.240 nan 0.000 0.284 317 E N 0.000 120.235 120.200 0.058 0.000 2.725 317 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 317 E CA 0.000 56.423 56.400 0.039 0.000 0.976 317 E CB 0.000 29.720 29.700 0.033 0.000 0.812 317 E HN 0.000 nan 8.360 nan 0.000 0.440