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 1air_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATDTGGYAAT AGGNVTGAVS KTATSMQDIV NIIDAARLDA NGKKVKGGAY DATA SEQUENCE PLVITYTGNE DSLINAAAAN IcGQWSKDPR GVEIKEFTKG ITIIGANGSS DATA SEQUENCE ANFGIWIKKS SDVVVQNMRI GYLPGGAKDG DMIRVDDSPN VWVDHNELFA DATA SEQUENCE ANHEcDGTPD NDTTFESAVD IKGASNTVTV SYNYIHGVKK VGLDGSSSSD DATA SEQUENCE TGRNITYHHN YYNDVNARLP LQRGGLVHAY NNLYTNITGS GLNVRQNGQA DATA SEQUENCE LIENNWFEKA INPVTSRYDG KNFGTWVLKG NNITKPADFS TYSITWTADT DATA SEQUENCE KPYVNADSWT STGTFPTVAY NYSPVSAQcV KDKLPGYAGV GKNLATLTST DATA SEQUENCE Ac VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 T N -3.016 111.536 114.554 -0.003 0.000 3.054 2 T HA 0.056 nan 4.350 nan 0.000 0.255 2 T C -0.892 173.734 174.700 -0.124 0.000 1.035 2 T CA -0.148 61.931 62.100 -0.035 0.000 0.941 2 T CB 0.124 68.988 68.868 -0.007 0.000 1.026 2 T HN 0.068 8.308 8.240 0.001 0.000 0.533 3 D N 1.952 122.282 120.400 -0.117 0.000 2.371 3 D HA -0.054 nan 4.640 nan 0.000 0.256 3 D C 0.390 176.469 176.300 -0.368 0.000 1.193 3 D CA 0.872 54.773 54.000 -0.165 0.000 0.881 3 D CB 0.814 41.579 40.800 -0.058 0.000 1.143 3 D HN -0.426 7.847 8.370 -0.062 0.060 0.473 4 T N 1.845 116.079 114.554 -0.533 0.000 3.010 4 T HA 0.368 nan 4.350 nan 0.000 0.257 4 T C 0.802 175.313 174.700 -0.315 0.000 1.020 4 T CA -1.327 60.199 62.100 -0.957 0.000 0.938 4 T CB 0.612 68.620 68.868 -1.433 0.000 1.049 4 T HN 0.622 8.617 8.240 -0.409 0.000 0.522 5 G N 1.586 110.268 108.800 -0.197 0.000 2.143 5 G HA2 -0.326 nan 3.960 nan 0.000 0.249 5 G HA3 -0.326 nan 3.960 nan 0.000 0.249 5 G C -0.983 173.687 174.900 -0.384 0.000 0.981 5 G CA 0.341 45.376 45.100 -0.108 0.000 0.665 5 G HN -0.220 8.074 8.290 -0.229 -0.142 0.528 6 G N -3.195 105.170 108.800 -0.725 0.000 2.706 6 G HA2 0.271 nan 3.960 nan 0.000 0.307 6 G HA3 0.271 nan 3.960 nan 0.000 0.307 6 G C -0.894 173.308 174.900 -1.164 0.000 1.307 6 G CA -0.700 43.666 45.100 -1.224 0.000 0.790 6 G HN -0.957 6.946 8.290 -0.584 0.037 0.503 7 Y N 0.203 120.174 120.300 -0.548 0.000 2.256 7 Y HA -0.440 nan 4.550 nan 0.000 0.288 7 Y C 0.129 175.968 175.900 -0.103 0.000 1.155 7 Y CA 3.114 61.141 58.100 -0.121 0.000 1.203 7 Y CB 0.212 38.723 38.460 0.085 0.000 0.980 7 Y HN -0.140 7.897 8.280 -0.405 0.000 0.530 8 A N -2.127 120.689 122.820 -0.007 0.000 2.454 8 A HA -0.033 nan 4.320 nan 0.000 0.260 8 A C -2.060 175.456 177.584 -0.114 0.000 1.106 8 A CA 0.099 52.121 52.037 -0.026 0.000 0.780 8 A CB 0.297 19.287 19.000 -0.017 0.000 1.044 8 A HN -0.500 7.596 8.150 -0.056 0.020 0.498 9 A N 4.628 127.424 122.820 -0.040 0.000 2.508 9 A HA 0.530 nan 4.320 nan 0.000 0.336 9 A C -1.792 175.783 177.584 -0.016 0.000 1.360 9 A CA -0.883 51.122 52.037 -0.053 0.000 0.841 9 A CB 0.580 19.581 19.000 0.001 0.000 1.136 9 A HN 0.176 8.685 8.150 0.012 -0.352 0.489 10 T N 1.304 115.839 114.554 -0.032 0.000 2.885 10 T HA 0.157 nan 4.350 nan 0.000 0.322 10 T C -1.750 173.008 174.700 0.097 0.000 1.387 10 T CA -0.605 61.527 62.100 0.054 0.000 1.041 10 T CB 2.335 71.269 68.868 0.110 0.000 1.287 10 T HN -0.481 7.686 8.240 -0.122 0.000 0.491 11 A N 3.134 126.028 122.820 0.123 0.000 2.431 11 A HA 0.487 nan 4.320 nan 0.000 0.239 11 A C 0.087 177.775 177.584 0.173 0.000 1.230 11 A CA -0.878 51.253 52.037 0.156 0.000 0.928 11 A CB 0.990 20.056 19.000 0.110 0.000 1.006 11 A HN 0.635 8.848 8.150 0.105 0.000 0.520 12 G N 0.456 109.357 108.800 0.169 0.000 2.596 12 G HA2 -0.439 nan 3.960 nan 0.000 0.304 12 G HA3 -0.439 nan 3.960 nan 0.000 0.304 12 G C 0.534 175.516 174.900 0.138 0.000 1.189 12 G CA 0.989 46.184 45.100 0.157 0.000 0.986 12 G HN -0.269 8.059 8.290 0.160 0.058 0.548 13 G N 1.524 110.399 108.800 0.125 0.000 3.042 13 G HA2 -0.001 nan 3.960 nan 0.000 0.212 13 G HA3 -0.001 nan 3.960 nan 0.000 0.212 13 G C 0.296 175.262 174.900 0.109 0.000 1.166 13 G CA -0.503 44.672 45.100 0.125 0.000 0.767 13 G HN 0.216 8.615 8.290 0.114 -0.040 0.546 14 N N 3.468 122.230 118.700 0.103 0.000 3.178 14 N HA -0.021 nan 4.740 nan 0.000 0.300 14 N C -1.104 174.457 175.510 0.084 0.000 1.242 14 N CA 0.891 53.994 53.050 0.088 0.000 1.192 14 N CB -0.980 37.560 38.487 0.089 0.000 1.463 14 N HN -0.327 8.067 8.380 0.113 0.054 0.539 15 V N -1.530 118.434 119.914 0.084 0.000 3.184 15 V HA 0.549 nan 4.120 nan 0.000 0.308 15 V C 0.090 176.223 176.094 0.066 0.000 1.243 15 V CA -2.346 59.999 62.300 0.075 0.000 1.058 15 V CB 2.053 33.925 31.823 0.081 0.000 1.183 15 V HN -0.389 7.795 8.190 0.091 0.061 0.471 16 T N 2.164 116.753 114.554 0.058 0.000 2.834 16 T HA 0.057 nan 4.350 nan 0.000 0.298 16 T C 0.696 175.429 174.700 0.056 0.000 0.966 16 T CA 1.988 64.117 62.100 0.049 0.000 1.141 16 T CB -0.573 68.319 68.868 0.040 0.000 0.905 16 T HN 0.356 8.630 8.240 0.057 0.000 0.535 17 G N 4.719 113.547 108.800 0.046 0.000 2.141 17 G HA2 -0.347 nan 3.960 nan 0.000 0.242 17 G HA3 -0.347 nan 3.960 nan 0.000 0.242 17 G C -0.961 173.980 174.900 0.067 0.000 0.982 17 G CA -0.432 44.695 45.100 0.046 0.000 0.662 17 G HN 0.290 8.603 8.290 0.038 0.000 0.527 18 A N 0.282 123.149 122.820 0.078 0.000 2.462 18 A HA 0.121 nan 4.320 nan 0.000 0.243 18 A C -0.512 177.116 177.584 0.073 0.000 1.076 18 A CA 0.234 52.336 52.037 0.109 0.000 0.773 18 A CB 1.081 20.141 19.000 0.099 0.000 1.010 18 A HN -0.600 7.550 8.150 0.066 0.040 0.493 19 V N 2.433 122.413 119.914 0.109 0.000 2.398 19 V HA 0.181 nan 4.120 nan 0.000 0.286 19 V C -0.590 175.551 176.094 0.079 0.000 1.026 19 V CA -0.741 61.581 62.300 0.037 0.000 0.868 19 V CB 1.533 33.316 31.823 -0.067 0.000 0.982 19 V HN 0.237 8.554 8.190 0.211 0.000 0.443 20 S N 7.087 122.811 115.700 0.041 0.000 2.508 20 S HA 0.534 nan 4.470 nan 0.000 0.284 20 S C -1.245 173.378 174.600 0.037 0.000 1.192 20 S CA 0.125 58.350 58.200 0.042 0.000 1.070 20 S CB 0.883 64.099 63.200 0.026 0.000 1.004 20 S HN 0.310 8.630 8.310 0.017 0.000 0.493 21 K N 2.734 123.159 120.400 0.042 0.000 2.482 21 K HA 0.423 nan 4.320 nan 0.000 0.257 21 K C -1.683 174.935 176.600 0.030 0.000 0.969 21 K CA -1.824 54.485 56.287 0.036 0.000 0.842 21 K CB 3.863 36.394 32.500 0.051 0.000 1.359 21 K HN 0.337 8.614 8.250 0.045 0.000 0.441 22 T N 1.664 116.230 114.554 0.021 0.000 2.797 22 T HA 0.612 nan 4.350 nan 0.000 0.279 22 T C -1.463 173.250 174.700 0.023 0.000 0.991 22 T CA -0.942 61.168 62.100 0.016 0.000 0.979 22 T CB 0.976 69.841 68.868 -0.004 0.000 0.943 22 T HN -0.019 8.231 8.240 0.018 0.000 0.444 23 A N 5.744 128.593 122.820 0.048 0.000 2.318 23 A HA 0.541 nan 4.320 nan 0.000 0.324 23 A C -0.419 177.183 177.584 0.030 0.000 1.170 23 A CA -1.716 50.369 52.037 0.080 0.000 0.810 23 A CB 2.287 21.393 19.000 0.178 0.000 1.198 23 A HN 0.873 8.951 8.150 0.059 0.108 0.484 24 T N -1.777 112.778 114.554 0.002 0.000 3.054 24 T HA 0.254 nan 4.350 nan 0.000 0.255 24 T C -0.628 174.063 174.700 -0.014 0.000 1.035 24 T CA -0.966 61.089 62.100 -0.076 0.000 0.941 24 T CB 0.132 68.967 68.868 -0.055 0.000 1.026 24 T HN 0.247 8.789 8.240 0.018 -0.292 0.533 25 S N -2.526 113.249 115.700 0.125 0.000 2.636 25 S HA 0.165 nan 4.470 nan 0.000 0.268 25 S C -0.069 174.606 174.600 0.126 0.000 1.159 25 S CA -0.721 57.588 58.200 0.183 0.000 0.815 25 S CB 1.869 65.096 63.200 0.045 0.000 1.130 25 S HN -0.863 7.475 8.310 0.137 0.054 0.471 26 M N 2.397 121.918 119.600 -0.132 0.000 2.117 26 M HA -0.387 nan 4.480 nan 0.000 0.262 26 M C 0.789 176.879 176.300 -0.349 0.000 1.065 26 M CA 4.383 59.308 55.300 -0.624 0.000 1.114 26 M CB -0.052 31.855 32.600 -1.155 0.000 1.361 26 M HN 0.677 8.925 8.290 -0.070 0.000 0.408 27 Q N -1.818 117.856 119.800 -0.211 0.000 2.124 27 Q HA -0.374 nan 4.340 nan 0.000 0.202 27 Q C 2.002 177.947 176.000 -0.092 0.000 0.977 27 Q CA 3.209 58.928 55.803 -0.140 0.000 0.850 27 Q CB -1.031 27.651 28.738 -0.093 0.000 0.901 27 Q HN 0.045 8.207 8.270 -0.180 0.000 0.429 28 D N 0.534 120.902 120.400 -0.053 0.000 2.123 28 D HA -0.269 nan 4.640 nan 0.000 0.196 28 D C 2.528 178.810 176.300 -0.031 0.000 0.992 28 D CA 3.494 57.481 54.000 -0.021 0.000 0.833 28 D CB -0.448 40.361 40.800 0.014 0.000 0.954 28 D HN -0.648 7.696 8.370 -0.044 0.000 0.455 29 I N -0.336 120.205 120.570 -0.047 0.000 2.226 29 I HA -0.504 nan 4.170 nan 0.000 0.245 29 I C 1.840 177.894 176.117 -0.105 0.000 1.100 29 I CA 4.085 65.344 61.300 -0.069 0.000 1.374 29 I CB -0.131 37.808 38.000 -0.103 0.000 1.057 29 I HN -0.619 7.472 8.210 -0.052 0.087 0.413 30 V N -0.166 119.671 119.914 -0.129 0.000 2.295 30 V HA -0.559 nan 4.120 nan 0.000 0.246 30 V C 1.855 177.904 176.094 -0.075 0.000 1.049 30 V CA 4.820 67.052 62.300 -0.113 0.000 1.024 30 V CB -1.009 30.742 31.823 -0.120 0.000 0.648 30 V HN -0.174 7.850 8.190 -0.155 0.073 0.447 31 N N -0.298 118.367 118.700 -0.057 0.000 2.188 31 N HA -0.323 nan 4.740 nan 0.000 0.184 31 N C 2.134 177.632 175.510 -0.020 0.000 1.018 31 N CA 3.390 56.422 53.050 -0.031 0.000 0.858 31 N CB 0.029 38.504 38.487 -0.021 0.000 0.989 31 N HN -0.271 8.070 8.380 -0.065 0.000 0.426 32 I N 0.798 121.352 120.570 -0.026 0.000 2.179 32 I HA -0.556 nan 4.170 nan 0.000 0.242 32 I C 1.624 177.711 176.117 -0.050 0.000 1.088 32 I CA 4.521 65.814 61.300 -0.013 0.000 1.357 32 I CB -0.121 37.873 38.000 -0.011 0.000 1.051 32 I HN 0.242 8.431 8.210 -0.035 0.000 0.409 33 I N -1.115 119.386 120.570 -0.115 0.000 2.315 33 I HA -0.592 nan 4.170 nan 0.000 0.248 33 I C 1.207 177.273 176.117 -0.084 0.000 1.117 33 I CA 4.091 65.268 61.300 -0.205 0.000 1.404 33 I CB -0.427 37.422 38.000 -0.253 0.000 1.071 33 I HN -0.418 7.727 8.210 -0.108 0.000 0.419 34 D N -1.598 118.779 120.400 -0.038 0.000 2.097 34 D HA -0.216 nan 4.640 nan 0.000 0.195 34 D C 2.670 178.983 176.300 0.022 0.000 0.989 34 D CA 3.263 57.265 54.000 0.004 0.000 0.827 34 D CB 0.319 41.120 40.800 0.001 0.000 0.966 34 D HN -0.645 7.695 8.370 -0.050 0.000 0.456 35 A N -0.624 122.212 122.820 0.027 0.000 1.933 35 A HA -0.206 nan 4.320 nan 0.000 0.218 35 A C 1.884 179.506 177.584 0.062 0.000 1.175 35 A CA 2.893 54.970 52.037 0.067 0.000 0.628 35 A CB -0.602 18.456 19.000 0.097 0.000 0.814 35 A HN 0.025 8.184 8.150 0.015 0.000 0.444 36 A N -3.381 119.415 122.820 -0.040 0.000 2.248 36 A HA -0.176 nan 4.320 nan 0.000 0.210 36 A C 1.039 178.469 177.584 -0.257 0.000 1.174 36 A CA 2.023 53.819 52.037 -0.401 0.000 0.750 36 A CB -0.830 17.960 19.000 -0.350 0.000 0.780 36 A HN -0.137 7.885 8.150 -0.026 0.112 0.478 37 R N -4.028 116.455 120.500 -0.028 0.000 2.290 37 R HA 0.112 nan 4.340 nan 0.000 0.197 37 R C -0.795 175.499 176.300 -0.009 0.000 0.913 37 R CA 0.123 56.220 56.100 -0.005 0.000 1.040 37 R CB 0.776 31.106 30.300 0.050 0.000 0.992 37 R HN -0.381 7.694 8.270 0.008 0.199 0.500 38 L N -0.404 120.837 121.223 0.030 0.000 2.292 38 L HA 0.189 nan 4.340 nan 0.000 0.284 38 L C -0.252 176.687 176.870 0.115 0.000 1.065 38 L CA -0.768 54.112 54.840 0.068 0.000 0.806 38 L CB 0.567 42.673 42.059 0.079 0.000 1.175 38 L HN -0.370 7.728 8.230 0.035 0.153 0.431 39 D N 5.461 125.911 120.400 0.084 0.000 2.398 39 D HA 0.042 nan 4.640 nan 0.000 0.264 39 D C 1.284 177.637 176.300 0.089 0.000 1.263 39 D CA -0.754 53.303 54.000 0.096 0.000 1.037 39 D CB 0.350 41.185 40.800 0.058 0.000 1.101 39 D HN 0.710 9.009 8.370 0.056 0.105 0.551 40 A N -2.040 120.822 122.820 0.070 0.000 2.024 40 A HA -0.210 nan 4.320 nan 0.000 0.220 40 A C 0.860 178.468 177.584 0.039 0.000 1.164 40 A CA 2.743 54.810 52.037 0.049 0.000 0.643 40 A CB -0.422 18.598 19.000 0.034 0.000 0.806 40 A HN 0.415 8.605 8.150 0.067 0.000 0.451 41 N N -2.384 116.338 118.700 0.036 0.000 2.314 41 N HA 0.004 nan 4.740 nan 0.000 0.200 41 N C 0.169 175.697 175.510 0.030 0.000 1.135 41 N CA -0.421 52.646 53.050 0.029 0.000 0.835 41 N CB 0.127 38.628 38.487 0.023 0.000 0.989 41 N HN -0.392 8.149 8.380 0.039 -0.138 0.478 42 G N -0.777 108.046 108.800 0.039 0.000 2.162 42 G HA2 -0.497 nan 3.960 nan 0.000 0.260 42 G HA3 -0.497 nan 3.960 nan 0.000 0.260 42 G C -0.718 174.201 174.900 0.032 0.000 0.976 42 G CA 0.550 45.673 45.100 0.038 0.000 0.655 42 G HN -0.135 8.028 8.290 0.048 0.156 0.533 43 K N 0.961 121.379 120.400 0.030 0.000 2.118 43 K HA 0.171 nan 4.320 nan 0.000 0.264 43 K C -0.498 176.116 176.600 0.023 0.000 1.000 43 K CA -1.427 54.873 56.287 0.023 0.000 0.929 43 K CB 1.284 33.795 32.500 0.018 0.000 1.021 43 K HN -0.299 8.192 8.250 0.033 -0.221 0.463 44 K N 0.339 120.748 120.400 0.015 0.000 2.218 44 K HA 0.385 nan 4.320 nan 0.000 0.276 44 K C -0.379 176.218 176.600 -0.005 0.000 1.022 44 K CA 0.283 56.575 56.287 0.008 0.000 0.946 44 K CB 0.927 33.431 32.500 0.008 0.000 1.000 44 K HN 0.093 8.351 8.250 0.013 0.000 0.468 45 V N 4.006 123.907 119.914 -0.022 0.000 2.417 45 V HA 0.152 nan 4.120 nan 0.000 0.291 45 V C -0.607 175.442 176.094 -0.076 0.000 1.024 45 V CA -1.540 60.734 62.300 -0.043 0.000 0.861 45 V CB 1.611 33.405 31.823 -0.049 0.000 0.985 45 V HN 0.976 9.047 8.190 -0.026 0.103 0.436 46 K N 7.922 128.284 120.400 -0.064 0.000 2.447 46 K HA -0.200 nan 4.320 nan 0.000 0.281 46 K C 0.501 177.021 176.600 -0.134 0.000 1.031 46 K CA 1.422 57.664 56.287 -0.075 0.000 1.019 46 K CB 0.239 32.711 32.500 -0.047 0.000 0.918 46 K HN 0.731 8.953 8.250 -0.046 0.000 0.476 47 G N 2.912 111.606 108.800 -0.177 0.000 2.176 47 G HA2 -0.374 nan 3.960 nan 0.000 0.253 47 G HA3 -0.374 nan 3.960 nan 0.000 0.253 47 G C -1.110 173.393 174.900 -0.663 0.000 0.979 47 G CA -0.245 44.676 45.100 -0.300 0.000 0.641 47 G HN 0.444 8.656 8.290 -0.129 0.000 0.530 48 G N -2.443 106.019 108.800 -0.563 0.000 2.617 48 G HA2 -0.351 nan 3.960 nan 0.000 0.686 48 G HA3 -0.351 nan 3.960 nan 0.000 0.686 48 G C -1.671 172.999 174.900 -0.382 0.000 1.214 48 G CA -0.589 44.060 45.100 -0.751 0.000 0.796 48 G HN -0.451 7.470 8.290 -0.319 0.178 0.654 49 A N 2.631 125.294 122.820 -0.262 0.000 1.984 49 A HA 0.300 nan 4.320 nan 0.000 0.214 49 A C -0.702 176.912 177.584 0.050 0.000 1.173 49 A CA 0.960 52.949 52.037 -0.080 0.000 0.673 49 A CB 1.531 20.552 19.000 0.036 0.000 0.830 49 A HN 0.662 8.526 8.150 -0.296 0.109 0.453 50 Y N -6.058 114.283 120.300 0.067 0.000 2.625 50 Y HA 0.386 nan 4.550 nan 0.000 0.338 50 Y C -3.289 172.722 175.900 0.184 0.000 1.123 50 Y CA -3.653 54.502 58.100 0.092 0.000 1.046 50 Y CB -0.512 37.998 38.460 0.084 0.000 1.299 50 Y HN -0.700 7.290 8.280 -0.483 0.000 0.464 51 P HA 0.225 nan 4.420 nan 0.000 0.274 51 P C -1.944 175.559 177.300 0.338 0.000 1.231 51 P CA -0.384 62.899 63.100 0.304 0.000 0.790 51 P CB 0.693 32.517 31.700 0.206 0.000 0.951 52 L N 0.524 121.891 121.223 0.239 0.000 2.388 52 L HA 0.756 nan 4.340 nan 0.000 0.264 52 L C -1.669 175.257 176.870 0.093 0.000 0.998 52 L CA -0.836 54.102 54.840 0.162 0.000 0.817 52 L CB 4.561 46.647 42.059 0.045 0.000 1.338 52 L HN 0.103 8.471 8.230 0.231 0.000 0.414 53 V N 2.541 122.502 119.914 0.079 0.000 2.398 53 V HA 0.493 nan 4.120 nan 0.000 0.282 53 V C -1.178 174.940 176.094 0.041 0.000 1.014 53 V CA -0.776 61.556 62.300 0.053 0.000 0.838 53 V CB 1.058 32.912 31.823 0.052 0.000 1.018 53 V HN 0.377 8.624 8.190 0.095 0.000 0.432 54 I N 8.625 129.211 120.570 0.026 0.000 2.304 54 I HA 0.370 nan 4.170 nan 0.000 0.291 54 I C -1.147 175.001 176.117 0.051 0.000 1.018 54 I CA -0.744 60.576 61.300 0.033 0.000 1.260 54 I CB 1.070 39.078 38.000 0.014 0.000 1.390 54 I HN 0.818 9.037 8.210 0.015 0.000 0.475 55 T N 10.321 124.908 114.554 0.054 0.000 2.733 55 T HA 0.411 nan 4.350 nan 0.000 0.294 55 T C -1.658 173.102 174.700 0.101 0.000 0.956 55 T CA -0.312 61.823 62.100 0.059 0.000 0.987 55 T CB 0.060 68.942 68.868 0.023 0.000 0.920 55 T HN 0.578 8.844 8.240 0.044 0.000 0.470 56 Y N 9.529 129.828 120.300 -0.000 0.000 2.404 56 Y HA 0.252 nan 4.550 nan 0.000 0.344 56 Y C -0.882 175.025 175.900 0.012 0.000 0.970 56 Y CA -1.566 56.544 58.100 0.017 0.000 1.180 56 Y CB 1.524 40.007 38.460 0.040 0.000 1.138 56 Y HN 0.869 9.275 8.280 0.211 0.000 0.510 57 T N 4.408 118.679 114.554 -0.472 0.000 3.069 57 T HA 0.322 nan 4.350 nan 0.000 0.252 57 T C 0.641 174.982 174.700 -0.598 0.000 1.053 57 T CA -0.857 60.992 62.100 -0.419 0.000 0.964 57 T CB -0.212 68.531 68.868 -0.209 0.000 1.005 57 T HN 0.820 8.852 8.240 -0.346 0.000 0.532 58 G N 2.603 110.688 108.800 -1.191 0.000 2.636 58 G HA2 -0.169 nan 3.960 nan 0.000 0.246 58 G HA3 -0.169 nan 3.960 nan 0.000 0.246 58 G C -2.458 172.234 174.900 -0.347 0.000 1.216 58 G CA -0.371 44.309 45.100 -0.700 0.000 0.854 58 G HN -0.441 6.602 8.290 -1.980 0.058 0.572 59 N N 0.405 119.068 118.700 -0.060 0.000 2.454 59 N HA 0.152 nan 4.740 nan 0.000 0.291 59 N C -0.960 174.601 175.510 0.084 0.000 1.079 59 N CA -0.267 52.801 53.050 0.030 0.000 0.893 59 N CB 2.200 40.682 38.487 -0.008 0.000 1.512 59 N HN 0.230 8.590 8.380 -0.033 0.000 0.497 60 E N 4.313 124.584 120.200 0.118 0.000 2.989 60 E HA 0.298 nan 4.350 nan 0.000 0.207 60 E C -0.092 176.555 176.600 0.078 0.000 0.989 60 E CA -0.891 55.574 56.400 0.107 0.000 1.186 60 E CB 0.627 30.417 29.700 0.151 0.000 1.141 60 E HN 0.449 8.886 8.360 0.129 0.000 0.454 61 D N 2.426 122.867 120.400 0.068 0.000 2.149 61 D HA -0.303 nan 4.640 nan 0.000 0.198 61 D C 1.766 178.091 176.300 0.042 0.000 0.990 61 D CA 3.726 57.764 54.000 0.063 0.000 0.839 61 D CB -0.591 40.240 40.800 0.052 0.000 0.948 61 D HN 0.221 8.914 8.370 0.063 -0.286 0.460 62 S N 0.066 115.785 115.700 0.032 0.000 2.370 62 S HA -0.281 nan 4.470 nan 0.000 0.226 62 S C 2.140 176.748 174.600 0.013 0.000 1.033 62 S CA 3.651 61.862 58.200 0.018 0.000 1.011 62 S CB -0.425 62.785 63.200 0.017 0.000 0.852 62 S HN 0.209 8.531 8.310 0.036 0.010 0.457 63 L N 1.566 122.806 121.223 0.028 0.000 2.027 63 L HA -0.223 nan 4.340 nan 0.000 0.206 63 L C 1.911 178.788 176.870 0.012 0.000 1.074 63 L CA 2.610 57.467 54.840 0.028 0.000 0.745 63 L CB -0.687 41.404 42.059 0.053 0.000 0.898 63 L HN -0.621 7.537 8.230 0.041 0.096 0.433 64 I N -0.056 120.528 120.570 0.023 0.000 2.179 64 I HA -0.683 nan 4.170 nan 0.000 0.242 64 I C 1.934 177.989 176.117 -0.103 0.000 1.088 64 I CA 4.658 65.964 61.300 0.010 0.000 1.357 64 I CB -0.524 37.538 38.000 0.102 0.000 1.051 64 I HN -0.034 8.202 8.210 0.042 0.000 0.409 65 N N -0.592 118.075 118.700 -0.054 0.000 2.188 65 N HA -0.268 nan 4.740 nan 0.000 0.184 65 N C 2.256 177.700 175.510 -0.109 0.000 1.018 65 N CA 3.014 56.014 53.050 -0.084 0.000 0.858 65 N CB -0.728 37.742 38.487 -0.029 0.000 0.989 65 N HN 0.317 8.583 8.380 -0.006 0.110 0.426 66 A N 0.032 122.809 122.820 -0.072 0.000 1.873 66 A HA -0.162 nan 4.320 nan 0.000 0.215 66 A C 1.739 179.272 177.584 -0.084 0.000 1.186 66 A CA 2.805 54.806 52.037 -0.059 0.000 0.616 66 A CB -0.643 18.340 19.000 -0.030 0.000 0.823 66 A HN -0.210 7.911 8.150 -0.048 0.000 0.442 67 A N -2.010 120.750 122.820 -0.099 0.000 1.902 67 A HA -0.278 nan 4.320 nan 0.000 0.217 67 A C 2.379 179.826 177.584 -0.228 0.000 1.181 67 A CA 2.596 54.583 52.037 -0.082 0.000 0.623 67 A CB -0.601 18.408 19.000 0.016 0.000 0.818 67 A HN 0.016 8.116 8.150 -0.084 0.000 0.443 68 A N -2.769 119.694 122.820 -0.595 0.000 2.019 68 A HA -0.215 nan 4.320 nan 0.000 0.219 68 A C 1.240 178.688 177.584 -0.228 0.000 1.164 68 A CA 2.392 53.982 52.037 -0.745 0.000 0.644 68 A CB -0.527 18.000 19.000 -0.788 0.000 0.805 68 A HN 0.186 7.995 8.150 -0.569 0.000 0.449 69 A N -4.065 118.667 122.820 -0.146 0.000 2.178 69 A HA 0.003 nan 4.320 nan 0.000 0.211 69 A C -0.118 177.450 177.584 -0.026 0.000 1.157 69 A CA 1.027 53.026 52.037 -0.064 0.000 0.780 69 A CB 0.294 19.262 19.000 -0.053 0.000 0.828 69 A HN -0.473 7.438 8.150 -0.169 0.137 0.476 70 N N -1.835 116.856 118.700 -0.015 0.000 2.711 70 N HA 0.197 nan 4.740 nan 0.000 0.263 70 N C -0.229 175.322 175.510 0.069 0.000 1.667 70 N CA -0.631 52.430 53.050 0.018 0.000 0.785 70 N CB -0.056 38.430 38.487 -0.002 0.000 1.231 70 N HN -0.671 7.506 8.380 -0.039 0.180 0.503 71 I N 1.549 122.198 120.570 0.131 0.000 2.194 71 I HA -0.453 nan 4.170 nan 0.000 0.246 71 I C 0.949 177.173 176.117 0.179 0.000 1.093 71 I CA 3.241 64.708 61.300 0.279 0.000 1.355 71 I CB 0.208 38.413 38.000 0.342 0.000 1.046 71 I HN 0.290 8.559 8.210 0.098 0.000 0.413 72 c N -2.455 116.238 118.600 0.156 0.000 2.539 72 c HA -0.041 nan 4.570 nan 0.000 0.271 72 c C 0.921 175.057 174.090 0.076 0.000 1.412 72 c CA 0.390 56.833 56.329 0.190 0.000 1.729 72 c CB -2.272 40.373 42.510 0.224 0.000 1.739 72 c HN 0.278 8.592 8.230 0.140 0.000 0.570 73 G N -1.862 106.920 108.800 -0.029 0.000 3.126 73 G HA2 0.091 nan 3.960 nan 0.000 0.224 73 G HA3 0.091 nan 3.960 nan 0.000 0.224 73 G C 0.252 175.012 174.900 -0.234 0.000 1.142 73 G CA 0.271 45.271 45.100 -0.165 0.000 0.759 73 G HN -0.395 7.833 8.290 0.018 0.072 0.550 74 Q N -0.257 119.440 119.800 -0.170 0.000 2.165 74 Q HA -0.032 nan 4.340 nan 0.000 0.197 74 Q C 2.114 178.016 176.000 -0.164 0.000 0.952 74 Q CA 1.996 57.717 55.803 -0.136 0.000 0.848 74 Q CB 0.210 28.910 28.738 -0.063 0.000 0.931 74 Q HN -0.707 7.435 8.270 -0.109 0.062 0.470 75 W N -1.207 119.965 121.300 -0.214 0.000 2.331 75 W HA -0.279 nan 4.660 nan 0.000 0.291 75 W C 0.667 177.137 176.519 -0.081 0.000 1.214 75 W CA 2.091 59.337 57.345 -0.165 0.000 1.228 75 W CB -1.414 27.934 29.460 -0.187 0.000 1.135 75 W HN 0.047 8.208 8.180 -0.031 0.000 0.537 76 S N -1.687 113.574 115.700 -0.731 0.000 2.558 76 S HA -0.062 nan 4.470 nan 0.000 0.217 76 S C 0.376 174.805 174.600 -0.284 0.000 0.975 76 S CA 0.452 58.273 58.200 -0.633 0.000 0.912 76 S CB -0.210 62.313 63.200 -1.129 0.000 0.776 76 S HN -0.146 7.440 8.310 -1.165 0.025 0.526 77 K N 2.376 122.653 120.400 -0.206 0.000 2.120 77 K HA -0.070 nan 4.320 nan 0.000 0.245 77 K C -0.930 175.655 176.600 -0.025 0.000 1.024 77 K CA 0.068 56.295 56.287 -0.100 0.000 0.906 77 K CB 0.627 33.086 32.500 -0.069 0.000 1.051 77 K HN -0.701 7.256 8.250 -0.231 0.154 0.491 78 D N 1.467 121.867 120.400 0.000 0.000 2.414 78 D HA 0.073 nan 4.640 nan 0.000 0.242 78 D C -1.255 175.096 176.300 0.086 0.000 1.129 78 D CA -1.552 52.472 54.000 0.039 0.000 0.885 78 D CB -0.270 40.552 40.800 0.037 0.000 1.198 78 D HN -0.052 8.311 8.370 -0.012 0.000 0.437 79 P HA 0.069 nan 4.420 nan 0.000 0.274 79 P C -1.325 176.131 177.300 0.260 0.000 1.237 79 P CA -0.322 62.914 63.100 0.228 0.000 0.793 79 P CB 0.925 32.781 31.700 0.261 0.000 0.977 80 R N -0.096 120.563 120.500 0.265 0.000 2.532 80 R HA 0.324 nan 4.340 nan 0.000 0.297 80 R C -1.293 174.948 176.300 -0.098 0.000 0.984 80 R CA -0.525 55.639 56.100 0.107 0.000 0.884 80 R CB 3.232 33.590 30.300 0.096 0.000 1.182 80 R HN 0.382 8.833 8.270 0.302 0.000 0.442 81 G N -0.876 107.606 108.800 -0.530 0.000 2.667 81 G HA2 0.353 nan 3.960 nan 0.000 0.294 81 G HA3 0.353 nan 3.960 nan 0.000 0.294 81 G C -2.419 171.929 174.900 -0.920 0.000 1.467 81 G CA 0.270 44.623 45.100 -1.245 0.000 0.852 81 G HN -0.035 8.052 8.290 -0.339 0.000 0.521 82 V N 1.313 120.811 119.914 -0.693 0.000 2.407 82 V HA 0.125 nan 4.120 nan 0.000 0.278 82 V C -1.167 174.761 176.094 -0.277 0.000 1.037 82 V CA -0.798 61.265 62.300 -0.394 0.000 0.900 82 V CB 1.619 33.276 31.823 -0.277 0.000 0.983 82 V HN 0.660 8.465 8.190 -0.641 0.000 0.459 83 E N 7.291 127.440 120.200 -0.085 0.000 2.174 83 E HA 0.523 nan 4.350 nan 0.000 0.282 83 E C -0.566 176.058 176.600 0.041 0.000 0.992 83 E CA -1.172 55.282 56.400 0.089 0.000 0.803 83 E CB 1.546 31.354 29.700 0.181 0.000 1.090 83 E HN 0.373 8.679 8.360 -0.089 0.000 0.396 84 I N 9.144 129.754 120.570 0.066 0.000 2.442 84 I HA 0.173 nan 4.170 nan 0.000 0.279 84 I C -1.929 174.251 176.117 0.106 0.000 1.081 84 I CA -0.998 60.330 61.300 0.046 0.000 1.197 84 I CB 0.393 38.404 38.000 0.019 0.000 1.394 84 I HN 1.041 9.209 8.210 0.112 0.110 0.488 85 K N 5.930 126.397 120.400 0.113 0.000 2.206 85 K HA 0.214 nan 4.320 nan 0.000 0.264 85 K C -0.529 176.150 176.600 0.133 0.000 0.967 85 K CA -1.007 55.349 56.287 0.116 0.000 0.844 85 K CB 1.464 34.021 32.500 0.096 0.000 1.099 85 K HN 0.272 8.580 8.250 0.097 0.000 0.441 86 E N 3.560 123.827 120.200 0.112 0.000 2.269 86 E HA -0.481 nan 4.350 nan 0.000 0.223 86 E C -1.482 175.174 176.600 0.093 0.000 1.244 86 E CA 1.267 57.716 56.400 0.083 0.000 0.713 86 E CB -1.866 27.861 29.700 0.046 0.000 1.178 86 E HN 0.326 8.746 8.360 0.101 0.000 0.370 87 F N 0.706 120.661 119.950 0.007 0.000 2.403 87 F HA 0.276 nan 4.527 nan 0.000 0.355 87 F C -1.356 174.448 175.800 0.006 0.000 1.119 87 F CA -1.416 56.580 58.000 -0.006 0.000 1.007 87 F CB 2.215 41.207 39.000 -0.013 0.000 1.194 87 F HN -0.364 8.082 8.300 0.243 0.000 0.443 88 T N 3.981 118.398 114.554 -0.228 0.000 3.040 88 T HA 0.264 nan 4.350 nan 0.000 0.266 88 T C 0.844 175.487 174.700 -0.095 0.000 1.005 88 T CA 0.120 62.173 62.100 -0.079 0.000 0.906 88 T CB 0.096 68.924 68.868 -0.067 0.000 1.082 88 T HN 0.870 8.681 8.240 -0.501 0.128 0.531 89 K N 0.822 121.073 120.400 -0.249 0.000 2.365 89 K HA 0.006 nan 4.320 nan 0.000 0.199 89 K C 0.197 176.859 176.600 0.103 0.000 1.045 89 K CA -0.224 56.009 56.287 -0.090 0.000 0.962 89 K CB 0.269 32.673 32.500 -0.159 0.000 0.759 89 K HN -0.358 7.496 8.250 -0.660 0.000 0.469 90 G N -1.767 107.164 108.800 0.217 0.000 3.226 90 G HA2 -0.250 nan 3.960 nan 0.000 0.685 90 G HA3 -0.250 nan 3.960 nan 0.000 0.685 90 G C -2.907 172.151 174.900 0.264 0.000 1.207 90 G CA -0.523 44.705 45.100 0.214 0.000 0.877 90 G HN -0.592 7.829 8.290 0.284 0.039 0.585 91 I N 1.878 122.559 120.570 0.186 0.000 2.775 91 I HA 0.751 nan 4.170 nan 0.000 0.295 91 I C -2.950 173.206 176.117 0.065 0.000 1.287 91 I CA -1.604 59.753 61.300 0.094 0.000 1.029 91 I CB 3.785 41.765 38.000 -0.033 0.000 1.282 91 I HN 0.654 8.967 8.210 0.171 0.000 0.426 92 T N 9.191 123.769 114.554 0.040 0.000 2.848 92 T HA 0.707 nan 4.350 nan 0.000 0.285 92 T C -1.870 172.831 174.700 0.001 0.000 0.995 92 T CA -0.427 61.690 62.100 0.029 0.000 0.970 92 T CB 1.977 70.871 68.868 0.044 0.000 0.976 92 T HN 0.317 8.577 8.240 0.034 0.000 0.441 93 I N 6.655 127.216 120.570 -0.016 0.000 2.382 93 I HA 0.730 nan 4.170 nan 0.000 0.285 93 I C -1.843 174.263 176.117 -0.018 0.000 1.007 93 I CA -0.871 60.419 61.300 -0.016 0.000 1.142 93 I CB 1.320 39.297 38.000 -0.038 0.000 1.289 93 I HN 0.930 9.126 8.210 -0.023 0.000 0.453 94 I N 5.730 126.304 120.570 0.008 0.000 2.433 94 I HA 0.684 nan 4.170 nan 0.000 0.292 94 I C -0.762 175.387 176.117 0.053 0.000 1.001 94 I CA -2.152 59.148 61.300 -0.001 0.000 1.119 94 I CB 1.903 39.895 38.000 -0.012 0.000 1.289 94 I HN 0.613 8.840 8.210 0.028 0.000 0.438 95 G N 4.386 113.219 108.800 0.055 0.000 2.448 95 G HA2 0.451 nan 3.960 nan 0.000 0.285 95 G HA3 0.451 nan 3.960 nan 0.000 0.285 95 G C -1.192 173.736 174.900 0.048 0.000 1.176 95 G CA -1.423 43.753 45.100 0.126 0.000 0.852 95 G HN 0.095 8.394 8.290 0.014 0.000 0.530 96 A N 3.323 126.157 122.820 0.024 0.000 2.322 96 A HA 0.234 nan 4.320 nan 0.000 0.269 96 A C -0.989 176.584 177.584 -0.019 0.000 1.094 96 A CA -1.240 50.785 52.037 -0.020 0.000 0.807 96 A CB 1.637 20.605 19.000 -0.054 0.000 1.047 96 A HN 0.309 8.478 8.150 0.030 0.000 0.487 97 N N 1.243 119.926 118.700 -0.029 0.000 2.454 97 N HA -0.277 nan 4.740 nan 0.000 0.260 97 N C 1.154 176.650 175.510 -0.024 0.000 1.218 97 N CA 2.203 55.237 53.050 -0.026 0.000 0.904 97 N CB -0.391 38.074 38.487 -0.036 0.000 1.065 97 N HN 0.203 8.562 8.380 -0.035 0.000 0.462 98 G N 1.752 110.545 108.800 -0.012 0.000 2.194 98 G HA2 -0.305 nan 3.960 nan 0.000 0.236 98 G HA3 -0.305 nan 3.960 nan 0.000 0.236 98 G C -0.552 174.344 174.900 -0.006 0.000 0.987 98 G CA -0.309 44.784 45.100 -0.011 0.000 0.635 98 G HN 0.404 8.692 8.290 -0.003 0.000 0.520 99 S N 2.024 117.722 115.700 -0.003 0.000 2.617 99 S HA 0.134 nan 4.470 nan 0.000 0.269 99 S C -1.064 173.599 174.600 0.106 0.000 1.292 99 S CA 0.169 58.371 58.200 0.004 0.000 1.010 99 S CB 1.918 65.105 63.200 -0.022 0.000 0.944 99 S HN -0.341 7.898 8.310 -0.000 0.071 0.536 100 S N -2.020 113.788 115.700 0.179 0.000 2.570 100 S HA 0.595 nan 4.470 nan 0.000 0.270 100 S C -2.345 172.364 174.600 0.182 0.000 1.149 100 S CA -0.347 57.948 58.200 0.159 0.000 0.837 100 S CB 2.933 66.205 63.200 0.119 0.000 1.124 100 S HN 0.233 8.651 8.310 0.180 0.000 0.465 101 A N -0.411 122.364 122.820 -0.075 0.000 2.449 101 A HA 0.594 nan 4.320 nan 0.000 0.302 101 A C -2.631 174.750 177.584 -0.339 0.000 1.048 101 A CA -1.022 50.777 52.037 -0.395 0.000 0.708 101 A CB 3.226 21.466 19.000 -1.267 0.000 1.274 101 A HN 0.897 8.991 8.150 -0.094 0.000 0.410 102 N N 2.073 120.678 118.700 -0.157 0.000 2.467 102 N HA 0.236 nan 4.740 nan 0.000 0.278 102 N C -2.390 173.143 175.510 0.039 0.000 1.306 102 N CA -0.748 52.273 53.050 -0.047 0.000 0.905 102 N CB 1.274 39.797 38.487 0.059 0.000 1.236 102 N HN 0.273 8.996 8.380 0.007 -0.339 0.509 103 F N -6.059 113.825 119.950 -0.110 0.000 2.631 103 F HA 0.664 nan 4.527 nan 0.000 0.308 103 F C -1.708 173.951 175.800 -0.235 0.000 1.097 103 F CA -2.704 55.196 58.000 -0.165 0.000 0.952 103 F CB 3.111 41.983 39.000 -0.213 0.000 1.307 103 F HN -0.832 6.962 8.300 -0.709 0.081 0.450 104 G N -1.229 107.505 108.800 -0.111 0.000 2.511 104 G HA2 0.564 nan 3.960 nan 0.000 0.316 104 G HA3 0.564 nan 3.960 nan 0.000 0.316 104 G C -2.532 172.091 174.900 -0.461 0.000 1.210 104 G CA -1.613 43.342 45.100 -0.241 0.000 0.969 104 G HN 0.783 8.913 8.290 -0.098 0.101 0.492 105 I N -0.980 119.396 120.570 -0.323 0.000 2.382 105 I HA 0.636 nan 4.170 nan 0.000 0.286 105 I C -1.716 174.376 176.117 -0.042 0.000 1.002 105 I CA -2.352 58.800 61.300 -0.247 0.000 1.135 105 I CB 0.810 38.750 38.000 -0.101 0.000 1.288 105 I HN 0.452 8.576 8.210 -0.142 0.000 0.448 106 W N 6.350 127.668 121.300 0.031 0.000 2.318 106 W HA 0.500 nan 4.660 nan 0.000 0.315 106 W C -1.181 175.354 176.519 0.027 0.000 1.033 106 W CA -3.319 54.043 57.345 0.028 0.000 1.275 106 W CB 0.746 30.224 29.460 0.029 0.000 1.250 106 W HN 1.139 9.217 8.180 -0.169 0.000 0.421 107 I N 5.316 126.027 120.570 0.234 0.000 2.315 107 I HA 0.273 nan 4.170 nan 0.000 0.291 107 I C -1.818 174.382 176.117 0.138 0.000 1.006 107 I CA -0.470 60.921 61.300 0.153 0.000 1.265 107 I CB 0.759 38.831 38.000 0.120 0.000 1.387 107 I HN 0.987 9.343 8.210 0.243 0.000 0.475 108 K N 7.361 127.835 120.400 0.124 0.000 2.541 108 K HA 0.376 nan 4.320 nan 0.000 0.250 108 K C -1.329 175.323 176.600 0.087 0.000 0.950 108 K CA -1.999 54.347 56.287 0.098 0.000 0.805 108 K CB 2.021 34.580 32.500 0.098 0.000 1.166 108 K HN 0.673 8.999 8.250 0.126 0.000 0.430 109 K N 5.117 125.560 120.400 0.071 0.000 3.071 109 K HA -0.447 nan 4.320 nan 0.000 0.262 109 K C -0.808 175.834 176.600 0.070 0.000 0.977 109 K CA 1.497 57.821 56.287 0.061 0.000 0.721 109 K CB -2.252 30.278 32.500 0.049 0.000 1.293 109 K HN 0.490 8.780 8.250 0.067 0.000 0.475 110 S N -1.692 114.060 115.700 0.087 0.000 2.798 110 S HA 0.607 nan 4.470 nan 0.000 0.312 110 S C -1.506 173.150 174.600 0.092 0.000 1.122 110 S CA -0.842 57.421 58.200 0.105 0.000 0.949 110 S CB 3.235 66.522 63.200 0.145 0.000 1.235 110 S HN -0.418 7.935 8.310 0.087 0.009 0.552 111 S N -0.497 115.265 115.700 0.103 0.000 2.607 111 S HA 0.239 nan 4.470 nan 0.000 0.273 111 S C -1.992 172.677 174.600 0.115 0.000 1.148 111 S CA -0.813 57.442 58.200 0.092 0.000 0.833 111 S CB 2.526 65.766 63.200 0.066 0.000 1.130 111 S HN -0.165 8.220 8.310 0.125 0.000 0.470 112 D N -1.021 119.446 120.400 0.111 0.000 2.904 112 D HA -0.404 nan 4.640 nan 0.000 0.231 112 D C -1.737 174.651 176.300 0.147 0.000 1.185 112 D CA 1.712 55.788 54.000 0.127 0.000 0.783 112 D CB -1.123 39.746 40.800 0.115 0.000 0.961 112 D HN -0.041 8.389 8.370 0.100 0.000 0.409 113 V N -2.060 117.941 119.914 0.145 0.000 2.540 113 V HA 0.746 nan 4.120 nan 0.000 0.302 113 V C -1.448 174.729 176.094 0.139 0.000 1.035 113 V CA -1.158 61.218 62.300 0.127 0.000 0.873 113 V CB 3.306 35.192 31.823 0.105 0.000 0.992 113 V HN -0.707 7.571 8.190 0.146 0.000 0.428 114 V N 6.873 126.852 119.914 0.108 0.000 2.487 114 V HA 0.700 nan 4.120 nan 0.000 0.298 114 V C -1.638 174.443 176.094 -0.022 0.000 1.028 114 V CA -1.141 61.207 62.300 0.080 0.000 0.860 114 V CB 2.448 34.343 31.823 0.121 0.000 0.991 114 V HN 0.549 8.790 8.190 0.085 0.000 0.427 115 V N 7.923 127.787 119.914 -0.084 0.000 2.378 115 V HA 0.613 nan 4.120 nan 0.000 0.288 115 V C -1.730 174.262 176.094 -0.170 0.000 1.016 115 V CA -1.289 60.951 62.300 -0.100 0.000 0.840 115 V CB 0.942 32.721 31.823 -0.073 0.000 0.994 115 V HN 0.770 8.899 8.190 -0.102 0.000 0.431 116 Q N 5.766 125.477 119.800 -0.148 0.000 2.456 116 Q HA 0.503 nan 4.340 nan 0.000 0.283 116 Q C -0.694 175.256 176.000 -0.084 0.000 1.084 116 Q CA -2.184 53.524 55.803 -0.158 0.000 0.801 116 Q CB 4.566 33.174 28.738 -0.217 0.000 1.434 116 Q HN 0.969 9.175 8.270 -0.107 0.000 0.419 117 N N -0.177 118.492 118.700 -0.052 0.000 2.708 117 N HA -0.438 nan 4.740 nan 0.000 0.249 117 N C -1.318 174.193 175.510 0.002 0.000 1.097 117 N CA 1.638 54.677 53.050 -0.019 0.000 0.710 117 N CB -0.305 38.155 38.487 -0.045 0.000 1.032 117 N HN 0.287 8.561 8.380 -0.036 0.085 0.551 118 M N -1.802 117.788 119.600 -0.017 0.000 2.238 118 M HA 0.127 nan 4.480 nan 0.000 0.350 118 M C -1.075 175.218 176.300 -0.012 0.000 1.138 118 M CA -1.241 54.042 55.300 -0.029 0.000 1.040 118 M CB 1.490 34.023 32.600 -0.112 0.000 1.639 118 M HN -0.309 8.267 8.290 -0.033 -0.306 0.451 119 R N 5.191 125.702 120.500 0.019 0.000 2.247 119 R HA 0.588 nan 4.340 nan 0.000 0.329 119 R C -1.742 174.579 176.300 0.036 0.000 1.014 119 R CA -0.505 55.652 56.100 0.095 0.000 0.907 119 R CB 0.600 30.983 30.300 0.139 0.000 1.146 119 R HN 0.578 8.865 8.270 0.028 0.000 0.499 120 I N 7.381 127.928 120.570 -0.039 0.000 2.406 120 I HA 0.663 nan 4.170 nan 0.000 0.290 120 I C -2.083 173.728 176.117 -0.510 0.000 0.999 120 I CA -1.239 59.908 61.300 -0.255 0.000 1.124 120 I CB 2.454 40.280 38.000 -0.290 0.000 1.289 120 I HN 0.640 8.862 8.210 0.021 0.000 0.441 121 G N 3.554 111.925 108.800 -0.714 0.000 2.704 121 G HA2 0.356 nan 3.960 nan 0.000 0.293 121 G HA3 0.356 nan 3.960 nan 0.000 0.293 121 G C -1.627 172.897 174.900 -0.626 0.000 1.421 121 G CA -0.083 44.215 45.100 -1.336 0.000 0.870 121 G HN -0.441 7.582 8.290 -0.445 0.000 0.492 122 Y N -2.417 117.456 120.300 -0.711 0.000 3.108 122 Y HA -0.466 nan 4.550 nan 0.000 0.208 122 Y C -0.556 175.359 175.900 0.025 0.000 1.245 122 Y CA 0.848 58.746 58.100 -0.336 0.000 1.171 122 Y CB -2.393 35.959 38.460 -0.179 0.000 1.331 122 Y HN -0.029 7.479 8.280 -1.287 0.000 0.534 123 L N -1.701 119.584 121.223 0.104 0.000 2.485 123 L HA -0.017 nan 4.340 nan 0.000 0.275 123 L C -1.061 175.977 176.870 0.281 0.000 1.207 123 L CA -1.145 53.796 54.840 0.170 0.000 0.855 123 L CB -0.187 41.949 42.059 0.128 0.000 1.114 123 L HN -0.047 8.135 8.230 -0.080 0.000 0.485 124 P HA 0.089 nan 4.420 nan 0.000 0.278 124 P C -0.545 176.838 177.300 0.138 0.000 1.266 124 P CA -0.782 62.400 63.100 0.136 0.000 0.807 124 P CB 1.165 32.918 31.700 0.090 0.000 1.094 125 G N -0.436 108.420 108.800 0.093 0.000 2.171 125 G HA2 -0.345 nan 3.960 nan 0.000 0.238 125 G HA3 -0.345 nan 3.960 nan 0.000 0.238 125 G C 0.714 175.689 174.900 0.125 0.000 1.039 125 G CA 0.361 45.528 45.100 0.110 0.000 0.759 125 G HN 0.563 8.784 8.290 0.044 0.096 0.501 126 G N -0.388 108.490 108.800 0.129 0.000 2.470 126 G HA2 -0.293 nan 3.960 nan 0.000 0.220 126 G HA3 -0.293 nan 3.960 nan 0.000 0.220 126 G C 0.250 175.206 174.900 0.092 0.000 1.121 126 G CA 0.961 46.125 45.100 0.107 0.000 0.766 126 G HN 0.474 8.832 8.290 0.114 0.000 0.553 127 A N -1.369 121.548 122.820 0.162 0.000 2.208 127 A HA 0.044 nan 4.320 nan 0.000 0.209 127 A C 0.251 177.880 177.584 0.074 0.000 1.161 127 A CA 0.695 52.812 52.037 0.134 0.000 0.782 127 A CB 0.046 19.235 19.000 0.314 0.000 0.816 127 A HN -0.723 7.534 8.150 0.233 0.033 0.477 128 K N -0.825 119.611 120.400 0.060 0.000 3.271 128 K HA 0.205 nan 4.320 nan 0.000 0.192 128 K C -1.008 175.568 176.600 -0.040 0.000 1.108 128 K CA -1.345 54.949 56.287 0.013 0.000 0.902 128 K CB 0.031 32.548 32.500 0.029 0.000 0.889 128 K HN -0.588 7.528 8.250 0.080 0.183 0.520 129 D N -2.401 117.963 120.400 -0.060 0.000 2.723 129 D HA -0.274 nan 4.640 nan 0.000 0.236 129 D C 0.610 176.825 176.300 -0.143 0.000 1.138 129 D CA 1.298 55.214 54.000 -0.140 0.000 0.676 129 D CB -1.559 39.085 40.800 -0.260 0.000 1.069 129 D HN 0.261 8.613 8.370 -0.031 0.000 0.430 130 G N -1.051 107.770 108.800 0.035 0.000 3.316 130 G HA2 -0.071 nan 3.960 nan 0.000 0.255 130 G HA3 -0.071 nan 3.960 nan 0.000 0.255 130 G C -1.300 173.745 174.900 0.242 0.000 0.880 130 G CA -0.689 44.533 45.100 0.203 0.000 1.956 130 G HN -0.271 8.049 8.290 0.050 0.000 0.634 131 D N 2.827 123.352 120.400 0.208 0.000 2.362 131 D HA 0.027 nan 4.640 nan 0.000 0.242 131 D C 0.792 177.306 176.300 0.357 0.000 1.132 131 D CA 0.840 54.974 54.000 0.223 0.000 0.907 131 D CB 0.938 41.815 40.800 0.127 0.000 1.195 131 D HN -0.326 7.995 8.370 0.037 0.071 0.429 132 M N 1.564 121.267 119.600 0.172 0.000 2.160 132 M HA -0.108 nan 4.480 nan 0.000 0.264 132 M C 0.337 176.699 176.300 0.104 0.000 1.073 132 M CA 4.200 59.544 55.300 0.074 0.000 1.142 132 M CB 1.302 33.876 32.600 -0.043 0.000 1.358 132 M HN 0.309 8.667 8.290 0.114 0.000 0.422 133 I N -4.497 116.155 120.570 0.136 0.000 2.534 133 I HA 0.399 nan 4.170 nan 0.000 0.288 133 I C -2.452 173.779 176.117 0.189 0.000 1.077 133 I CA -0.977 60.412 61.300 0.148 0.000 1.051 133 I CB 3.147 41.186 38.000 0.065 0.000 1.234 133 I HN -0.572 7.709 8.210 0.119 0.000 0.425 134 R N 6.208 126.859 120.500 0.251 0.000 2.513 134 R HA 0.732 nan 4.340 nan 0.000 0.301 134 R C -2.256 174.136 176.300 0.154 0.000 0.968 134 R CA -1.282 54.925 56.100 0.178 0.000 0.872 134 R CB 3.519 33.905 30.300 0.143 0.000 1.177 134 R HN 0.314 8.771 8.270 0.311 0.000 0.444 135 V N 7.494 127.475 119.914 0.112 0.000 2.349 135 V HA 0.531 nan 4.120 nan 0.000 0.284 135 V C -2.435 173.708 176.094 0.083 0.000 1.014 135 V CA -1.153 61.207 62.300 0.101 0.000 0.826 135 V CB 1.205 33.085 31.823 0.094 0.000 1.009 135 V HN 0.952 9.203 8.190 0.102 0.000 0.431 136 D N 5.942 126.389 120.400 0.078 0.000 2.502 136 D HA 0.435 nan 4.640 nan 0.000 0.249 136 D C -0.189 176.145 176.300 0.058 0.000 1.092 136 D CA -1.895 52.140 54.000 0.059 0.000 0.839 136 D CB 2.787 43.615 40.800 0.047 0.000 1.264 136 D HN 0.567 8.992 8.370 0.091 0.000 0.511 137 D N 6.686 127.115 120.400 0.049 0.000 2.737 137 D HA -0.432 nan 4.640 nan 0.000 0.233 137 D C -1.170 175.161 176.300 0.053 0.000 1.155 137 D CA 1.909 55.936 54.000 0.045 0.000 0.667 137 D CB -1.471 39.352 40.800 0.039 0.000 1.060 137 D HN 0.069 8.466 8.370 0.046 0.000 0.427 138 S N -0.993 114.744 115.700 0.061 0.000 2.718 138 S HA 0.366 nan 4.470 nan 0.000 0.294 138 S C -2.516 172.126 174.600 0.069 0.000 1.157 138 S CA -1.995 56.247 58.200 0.069 0.000 1.121 138 S CB 2.143 65.393 63.200 0.083 0.000 1.015 138 S HN -0.377 7.960 8.310 0.061 0.010 0.479 139 P HA 0.125 nan 4.420 nan 0.000 0.278 139 P C -0.978 176.366 177.300 0.074 0.000 1.258 139 P CA -0.737 62.401 63.100 0.062 0.000 0.811 139 P CB 0.854 32.584 31.700 0.050 0.000 1.063 140 N N -3.013 115.733 118.700 0.076 0.000 2.727 140 N HA -0.460 nan 4.740 nan 0.000 0.251 140 N C -1.249 174.329 175.510 0.114 0.000 1.040 140 N CA 1.190 54.290 53.050 0.084 0.000 0.712 140 N CB -1.438 37.094 38.487 0.075 0.000 0.912 140 N HN -0.016 8.407 8.380 0.071 0.000 0.545 141 V N -1.851 118.139 119.914 0.126 0.000 2.581 141 V HA 0.585 nan 4.120 nan 0.000 0.303 141 V C -1.900 174.337 176.094 0.238 0.000 1.041 141 V CA -0.681 61.715 62.300 0.159 0.000 0.907 141 V CB 2.973 34.870 31.823 0.123 0.000 0.994 141 V HN -0.821 7.434 8.190 0.108 0.000 0.442 142 W N 7.449 128.764 121.300 0.026 0.000 2.499 142 W HA 0.514 nan 4.660 nan 0.000 0.320 142 W C -2.510 174.015 176.519 0.011 0.000 1.010 142 W CA -2.907 54.447 57.345 0.014 0.000 1.267 142 W CB 2.175 31.653 29.460 0.030 0.000 1.316 142 W HN 0.831 9.189 8.180 0.296 0.000 0.431 143 V N 9.956 129.913 119.914 0.072 0.000 2.294 143 V HA 0.354 nan 4.120 nan 0.000 0.272 143 V C -2.455 173.498 176.094 -0.235 0.000 1.027 143 V CA -1.001 61.242 62.300 -0.095 0.000 0.823 143 V CB -0.648 31.169 31.823 -0.011 0.000 1.030 143 V HN 0.812 9.141 8.190 0.233 0.000 0.457 144 D N 6.487 126.611 120.400 -0.460 0.000 2.646 144 D HA 0.447 nan 4.640 nan 0.000 0.245 144 D C -1.333 174.854 176.300 -0.187 0.000 1.099 144 D CA -1.595 52.135 54.000 -0.450 0.000 0.849 144 D CB 3.683 43.819 40.800 -1.107 0.000 1.448 144 D HN 0.308 8.404 8.370 -0.458 0.000 0.489 145 H N 2.263 121.263 119.070 -0.117 0.000 2.748 145 H HA -0.448 nan 4.556 nan 0.000 0.322 145 H C -1.552 173.742 175.328 -0.056 0.000 1.208 145 H CA 1.606 57.619 56.048 -0.058 0.000 1.151 145 H CB -2.018 27.668 29.762 -0.126 0.000 1.505 145 H HN 0.338 8.505 8.280 -0.190 0.000 0.429 146 N N -2.080 116.635 118.700 0.024 0.000 2.381 146 N HA 0.452 nan 4.740 nan 0.000 0.294 146 N C -2.474 173.065 175.510 0.047 0.000 1.216 146 N CA -0.483 52.577 53.050 0.017 0.000 0.803 146 N CB 3.982 42.450 38.487 -0.033 0.000 1.372 146 N HN -0.484 8.121 8.380 -0.015 -0.233 0.500 147 E N 1.208 121.442 120.200 0.057 0.000 2.155 147 E HA 0.514 nan 4.350 nan 0.000 0.264 147 E C -2.128 174.521 176.600 0.083 0.000 0.886 147 E CA -1.359 55.083 56.400 0.070 0.000 0.752 147 E CB 1.974 31.722 29.700 0.081 0.000 1.133 147 E HN 0.247 8.636 8.360 0.048 0.000 0.414 148 L N 6.512 127.725 121.223 -0.017 0.000 2.319 148 L HA 0.818 nan 4.340 nan 0.000 0.281 148 L C -1.645 175.099 176.870 -0.209 0.000 1.005 148 L CA -1.089 53.696 54.840 -0.093 0.000 0.828 148 L CB 0.133 42.129 42.059 -0.106 0.000 1.227 148 L HN 0.349 8.533 8.230 -0.077 0.000 0.415 149 F N 0.042 119.627 119.950 -0.608 0.000 2.685 149 F HA 0.890 nan 4.527 nan 0.000 0.315 149 F C -2.640 172.609 175.800 -0.918 0.000 1.126 149 F CA -2.141 55.332 58.000 -0.878 0.000 0.950 149 F CB 3.145 41.337 39.000 -1.347 0.000 1.360 149 F HN 0.340 8.289 8.300 -0.585 0.000 0.469 150 A N -0.250 121.975 122.820 -0.991 0.000 5.810 150 A HA 0.290 nan 4.320 nan 0.000 0.151 150 A C -2.524 174.467 177.584 -0.988 0.000 0.903 150 A CA 0.006 51.061 52.037 -1.637 0.000 1.207 150 A CB 1.460 19.492 19.000 -1.614 0.000 2.339 150 A HN -0.213 7.541 8.150 -0.660 0.000 1.102 151 A N -0.451 121.964 122.820 -0.675 0.000 2.343 151 A HA 0.191 nan 4.320 nan 0.000 0.316 151 A C -0.872 176.738 177.584 0.043 0.000 1.104 151 A CA -1.454 50.534 52.037 -0.083 0.000 0.768 151 A CB 1.634 20.771 19.000 0.229 0.000 1.213 151 A HN 0.004 7.555 8.150 -0.999 0.000 0.456 152 N N 4.937 123.680 118.700 0.070 0.000 2.895 152 N HA -0.077 nan 4.740 nan 0.000 0.277 152 N C -1.620 174.006 175.510 0.195 0.000 1.185 152 N CA -0.165 52.943 53.050 0.096 0.000 1.106 152 N CB -1.340 37.187 38.487 0.065 0.000 1.422 152 N HN 0.526 8.941 8.380 0.058 0.000 0.521 153 H N 3.946 123.083 119.070 0.111 0.000 3.079 153 H HA 0.063 nan 4.556 nan 0.000 0.356 153 H C -2.065 173.330 175.328 0.112 0.000 1.221 153 H CA -0.092 56.023 56.048 0.112 0.000 1.185 153 H CB 3.088 32.936 29.762 0.143 0.000 1.882 153 H HN -0.341 8.069 8.280 0.268 0.030 0.543 154 E N 4.534 124.372 120.200 -0.602 0.000 2.185 154 E HA 0.201 nan 4.350 nan 0.000 0.261 154 E C -0.815 175.450 176.600 -0.558 0.000 0.879 154 E CA -1.837 54.319 56.400 -0.407 0.000 0.756 154 E CB 0.658 30.206 29.700 -0.253 0.000 1.152 154 E HN 0.202 8.067 8.360 -0.826 0.000 0.416 155 c N 6.696 125.138 118.600 -0.263 0.000 2.656 155 c HA 0.100 nan 4.570 nan 0.000 0.391 155 c C -0.712 173.301 174.090 -0.128 0.000 1.300 155 c CA -0.113 56.175 56.329 -0.068 0.000 2.302 155 c CB 1.441 44.008 42.510 0.095 0.000 2.655 155 c HN 0.623 8.755 8.230 -0.164 0.000 0.656 156 D N 0.971 121.346 120.400 -0.042 0.000 2.341 156 D HA 0.009 nan 4.640 nan 0.000 0.245 156 D C 1.116 177.366 176.300 -0.083 0.000 1.106 156 D CA 1.427 55.389 54.000 -0.062 0.000 0.905 156 D CB 0.570 41.365 40.800 -0.007 0.000 1.202 156 D HN 0.363 8.755 8.370 0.036 0.000 0.426 157 G N 0.801 109.527 108.800 -0.124 0.000 2.160 157 G HA2 -0.360 nan 3.960 nan 0.000 0.251 157 G HA3 -0.360 nan 3.960 nan 0.000 0.251 157 G C -0.194 174.493 174.900 -0.356 0.000 1.008 157 G CA 0.371 45.389 45.100 -0.138 0.000 0.724 157 G HN 0.388 8.606 8.290 -0.121 0.000 0.514 158 T N -1.065 113.147 114.554 -0.569 0.000 2.909 158 T HA 0.292 nan 4.350 nan 0.000 0.289 158 T C -2.025 172.301 174.700 -0.623 0.000 1.005 158 T CA -2.962 58.495 62.100 -1.073 0.000 1.084 158 T CB 0.204 68.445 68.868 -1.045 0.000 0.975 158 T HN -0.334 7.622 8.240 -0.421 0.031 0.509 159 P HA -0.032 nan 4.420 nan 0.000 0.267 159 P C -0.330 176.832 177.300 -0.231 0.000 1.205 159 P CA 1.152 64.085 63.100 -0.278 0.000 0.765 159 P CB 0.132 31.727 31.700 -0.175 0.000 0.828 160 D N -1.060 119.239 120.400 -0.168 0.000 2.978 160 D HA -0.379 nan 4.640 nan 0.000 0.205 160 D C -0.667 175.539 176.300 -0.157 0.000 1.093 160 D CA 1.750 55.666 54.000 -0.139 0.000 1.006 160 D CB -0.685 40.045 40.800 -0.117 0.000 1.116 160 D HN 0.430 8.711 8.370 -0.148 0.000 0.419 161 N N -2.042 116.535 118.700 -0.205 0.000 2.727 161 N HA -0.387 nan 4.740 nan 0.000 0.249 161 N C -1.923 173.480 175.510 -0.178 0.000 1.048 161 N CA 1.830 54.758 53.050 -0.204 0.000 0.714 161 N CB -0.380 38.013 38.487 -0.157 0.000 0.959 161 N HN -0.029 8.014 8.380 -0.247 0.189 0.544 162 D N -4.822 115.468 120.400 -0.183 0.000 2.583 162 D HA 0.163 nan 4.640 nan 0.000 0.282 162 D C -1.270 174.958 176.300 -0.120 0.000 1.485 162 D CA 0.858 54.779 54.000 -0.131 0.000 0.834 162 D CB 1.839 42.575 40.800 -0.106 0.000 1.258 162 D HN -0.681 7.545 8.370 -0.219 0.013 0.470 163 T N -5.833 108.610 114.554 -0.185 0.000 3.228 163 T HA 0.432 nan 4.350 nan 0.000 0.278 163 T C 0.588 175.189 174.700 -0.165 0.000 1.014 163 T CA -1.360 60.651 62.100 -0.149 0.000 0.904 163 T CB -0.374 68.400 68.868 -0.157 0.000 1.110 163 T HN -0.582 7.565 8.240 -0.265 -0.066 0.541 164 T N 2.363 116.800 114.554 -0.195 0.000 2.788 164 T HA -0.135 nan 4.350 nan 0.000 0.268 164 T C -0.970 173.453 174.700 -0.461 0.000 1.044 164 T CA 3.781 65.732 62.100 -0.249 0.000 1.139 164 T CB 0.458 69.240 68.868 -0.143 0.000 0.867 164 T HN -0.383 7.905 8.240 -0.165 -0.147 0.454 165 F N -3.541 116.443 119.950 0.057 0.000 2.641 165 F HA 0.222 nan 4.527 nan 0.000 0.308 165 F C -1.563 174.244 175.800 0.012 0.000 1.105 165 F CA -1.434 56.592 58.000 0.042 0.000 0.964 165 F CB 3.630 42.629 39.000 -0.002 0.000 1.294 165 F HN -0.746 7.587 8.300 0.072 0.010 0.442 166 E N 0.155 120.487 120.200 0.219 0.000 2.790 166 E HA 0.408 nan 4.350 nan 0.000 0.256 166 E C 0.274 176.929 176.600 0.092 0.000 1.246 166 E CA -2.069 54.401 56.400 0.116 0.000 1.041 166 E CB 1.642 31.395 29.700 0.088 0.000 1.272 166 E HN 0.367 8.889 8.360 0.270 0.000 0.603 167 S N -0.209 115.528 115.700 0.062 0.000 2.576 167 S HA -0.092 nan 4.470 nan 0.000 0.272 167 S C -0.202 174.425 174.600 0.044 0.000 1.352 167 S CA 0.755 58.986 58.200 0.052 0.000 1.021 167 S CB 0.716 63.949 63.200 0.054 0.000 0.887 167 S HN -0.292 8.183 8.310 0.051 -0.134 0.542 168 A N 2.898 125.740 122.820 0.036 0.000 1.871 168 A HA 0.268 nan 4.320 nan 0.000 0.211 168 A C -0.625 176.994 177.584 0.059 0.000 1.207 168 A CA 2.037 54.085 52.037 0.019 0.000 0.620 168 A CB 0.868 19.873 19.000 0.009 0.000 0.860 168 A HN 0.274 8.351 8.150 0.046 0.101 0.450 169 V N -2.780 117.193 119.914 0.097 0.000 2.538 169 V HA 0.173 nan 4.120 nan 0.000 0.265 169 V C -2.199 173.978 176.094 0.139 0.000 0.977 169 V CA -1.034 61.339 62.300 0.122 0.000 0.852 169 V CB -0.379 31.533 31.823 0.149 0.000 1.058 169 V HN -0.280 7.974 8.190 0.106 0.000 0.462 170 D N 5.432 125.900 120.400 0.113 0.000 2.264 170 D HA 0.495 nan 4.640 nan 0.000 0.250 170 D C -1.411 174.953 176.300 0.106 0.000 1.113 170 D CA -0.653 53.408 54.000 0.102 0.000 0.871 170 D CB 2.220 43.059 40.800 0.065 0.000 1.167 170 D HN -0.092 8.342 8.370 0.106 0.000 0.447 171 I N 2.842 123.481 120.570 0.115 0.000 2.436 171 I HA 0.696 nan 4.170 nan 0.000 0.289 171 I C -2.017 174.153 176.117 0.088 0.000 1.010 171 I CA -0.927 60.436 61.300 0.106 0.000 1.098 171 I CB 2.012 40.089 38.000 0.128 0.000 1.266 171 I HN 0.374 8.659 8.210 0.125 0.000 0.434 172 K N 2.370 122.811 120.400 0.069 0.000 2.533 172 K HA 0.597 nan 4.320 nan 0.000 0.284 172 K C -0.357 176.271 176.600 0.046 0.000 1.025 172 K CA -1.884 54.435 56.287 0.054 0.000 0.900 172 K CB 3.339 35.863 32.500 0.041 0.000 1.519 172 K HN 0.793 9.083 8.250 0.068 0.000 0.432 173 G N -1.150 107.672 108.800 0.037 0.000 2.569 173 G HA2 -0.449 nan 3.960 nan 0.000 0.259 173 G HA3 -0.449 nan 3.960 nan 0.000 0.259 173 G C -0.802 174.117 174.900 0.032 0.000 1.263 173 G CA 0.214 45.333 45.100 0.031 0.000 0.928 173 G HN 0.045 8.798 8.290 0.035 -0.442 0.572 174 A N 1.236 124.073 122.820 0.030 0.000 2.728 174 A HA 0.105 nan 4.320 nan 0.000 0.258 174 A C -0.133 177.472 177.584 0.034 0.000 1.454 174 A CA -0.625 51.428 52.037 0.028 0.000 1.146 174 A CB -0.731 18.283 19.000 0.023 0.000 0.985 174 A HN -0.031 8.529 8.150 0.029 -0.393 0.603 175 S N 1.720 117.445 115.700 0.041 0.000 4.120 175 S HA -0.042 nan 4.470 nan 0.000 0.196 175 S C -0.034 174.590 174.600 0.039 0.000 1.447 175 S CA -0.528 57.701 58.200 0.049 0.000 0.939 175 S CB -1.348 61.887 63.200 0.060 0.000 1.496 175 S HN -0.474 7.773 8.310 0.042 0.089 0.460 176 N N 1.780 120.497 118.700 0.029 0.000 2.192 176 N HA -0.318 nan 4.740 nan 0.000 0.188 176 N C -0.881 174.630 175.510 0.001 0.000 1.013 176 N CA 2.705 55.762 53.050 0.011 0.000 0.863 176 N CB 0.552 39.044 38.487 0.009 0.000 0.990 176 N HN -0.309 8.041 8.380 0.032 0.050 0.430 177 T N -8.263 106.311 114.554 0.033 0.000 2.937 177 T HA 0.521 nan 4.350 nan 0.000 0.297 177 T C -2.001 172.745 174.700 0.077 0.000 0.991 177 T CA -1.731 60.405 62.100 0.060 0.000 0.990 177 T CB 1.887 70.809 68.868 0.090 0.000 0.991 177 T HN -0.729 7.521 8.240 0.045 0.017 0.440 178 V N 4.456 124.420 119.914 0.084 0.000 2.888 178 V HA 0.664 nan 4.120 nan 0.000 0.309 178 V C -1.656 174.461 176.094 0.038 0.000 1.114 178 V CA -0.627 61.711 62.300 0.064 0.000 0.940 178 V CB 4.148 35.994 31.823 0.038 0.000 1.021 178 V HN 0.074 8.326 8.190 0.103 0.000 0.426 179 T N 7.223 121.808 114.554 0.051 0.000 2.809 179 T HA 0.624 nan 4.350 nan 0.000 0.284 179 T C -1.885 172.885 174.700 0.116 0.000 0.992 179 T CA -0.558 61.564 62.100 0.036 0.000 0.957 179 T CB 1.554 70.407 68.868 -0.025 0.000 0.942 179 T HN 0.138 8.448 8.240 0.116 0.000 0.439 180 V N 7.756 127.615 119.914 -0.092 0.000 2.326 180 V HA 0.777 nan 4.120 nan 0.000 0.281 180 V C -1.940 174.064 176.094 -0.149 0.000 1.015 180 V CA -1.540 60.707 62.300 -0.088 0.000 0.823 180 V CB 0.668 32.388 31.823 -0.172 0.000 1.009 180 V HN 0.956 9.011 8.190 -0.225 0.000 0.436 181 S N 5.974 121.589 115.700 -0.142 0.000 2.569 181 S HA 0.705 nan 4.470 nan 0.000 0.280 181 S C -0.531 173.932 174.600 -0.227 0.000 1.111 181 S CA -2.564 55.409 58.200 -0.379 0.000 0.887 181 S CB 3.486 66.304 63.200 -0.637 0.000 1.095 181 S HN 0.501 8.784 8.310 -0.044 0.000 0.476 182 Y N -2.398 117.682 120.300 -0.367 0.000 3.721 182 Y HA -0.557 nan 4.550 nan 0.000 0.218 182 Y C -1.525 174.174 175.900 -0.336 0.000 1.188 182 Y CA 1.841 59.679 58.100 -0.437 0.000 1.607 182 Y CB -2.639 35.214 38.460 -1.011 0.000 1.496 182 Y HN 0.358 8.152 8.280 -0.681 0.077 0.626 183 N N -1.537 117.074 118.700 -0.147 0.000 2.473 183 N HA 0.426 nan 4.740 nan 0.000 0.291 183 N C -2.135 173.363 175.510 -0.020 0.000 1.083 183 N CA -0.159 52.846 53.050 -0.076 0.000 0.951 183 N CB 1.994 40.421 38.487 -0.101 0.000 1.164 183 N HN -0.654 7.860 8.380 -0.219 -0.266 0.480 184 Y N 4.529 124.773 120.300 -0.094 0.000 2.491 184 Y HA 0.405 nan 4.550 nan 0.000 0.334 184 Y C -2.095 173.774 175.900 -0.053 0.000 0.969 184 Y CA -2.796 55.249 58.100 -0.091 0.000 1.241 184 Y CB 0.135 38.583 38.460 -0.021 0.000 1.105 184 Y HN 0.749 9.118 8.280 0.149 0.000 0.503 185 I N 9.223 129.751 120.570 -0.069 0.000 2.330 185 I HA 0.388 nan 4.170 nan 0.000 0.289 185 I C -2.397 173.647 176.117 -0.122 0.000 1.001 185 I CA -0.688 60.527 61.300 -0.141 0.000 1.193 185 I CB 0.483 38.451 38.000 -0.053 0.000 1.345 185 I HN 0.390 8.563 8.210 -0.060 0.000 0.461 186 H N 3.341 122.210 119.070 -0.335 0.000 2.974 186 H HA 0.438 nan 4.556 nan 0.000 0.366 186 H C -0.219 174.999 175.328 -0.184 0.000 1.155 186 H CA -2.098 53.779 56.048 -0.286 0.000 1.186 186 H CB 2.338 31.795 29.762 -0.507 0.000 1.799 186 H HN 0.526 8.480 8.280 -0.543 0.000 0.541 187 G N 0.557 109.332 108.800 -0.042 0.000 2.272 187 G HA2 -0.531 nan 3.960 nan 0.000 0.280 187 G HA3 -0.531 nan 3.960 nan 0.000 0.280 187 G C -1.641 173.152 174.900 -0.179 0.000 1.067 187 G CA 0.856 45.902 45.100 -0.090 0.000 0.902 187 G HN -0.023 8.286 8.290 0.032 0.000 0.500 188 V N -1.088 118.764 119.914 -0.103 0.000 2.531 188 V HA 0.123 nan 4.120 nan 0.000 0.301 188 V C -0.154 175.932 176.094 -0.014 0.000 1.034 188 V CA -1.586 60.656 62.300 -0.097 0.000 0.865 188 V CB 1.778 33.545 31.823 -0.093 0.000 0.995 188 V HN -0.837 7.327 8.190 -0.044 0.000 0.424 189 K N 7.576 127.983 120.400 0.012 0.000 2.007 189 K HA -0.234 nan 4.320 nan 0.000 0.206 189 K C -0.906 175.708 176.600 0.024 0.000 1.047 189 K CA 3.112 59.417 56.287 0.030 0.000 0.937 189 K CB 0.578 33.105 32.500 0.045 0.000 0.718 189 K HN 0.428 8.687 8.250 0.015 0.000 0.438 190 K N -2.342 118.074 120.400 0.028 0.000 2.464 190 K HA 0.191 nan 4.320 nan 0.000 0.252 190 K C 0.522 177.145 176.600 0.038 0.000 1.000 190 K CA -1.232 55.072 56.287 0.029 0.000 0.951 190 K CB 0.268 32.783 32.500 0.026 0.000 1.183 190 K HN -0.605 7.665 8.250 0.034 0.000 0.445 191 V N 3.130 123.071 119.914 0.045 0.000 2.237 191 V HA -0.203 nan 4.120 nan 0.000 0.245 191 V C -0.402 175.746 176.094 0.090 0.000 1.046 191 V CA 3.137 65.481 62.300 0.074 0.000 1.007 191 V CB 0.196 32.080 31.823 0.102 0.000 0.638 191 V HN 0.357 8.568 8.190 0.035 0.000 0.445 192 G N -6.987 101.864 108.800 0.085 0.000 2.498 192 G HA2 0.346 nan 3.960 nan 0.000 0.301 192 G HA3 0.346 nan 3.960 nan 0.000 0.301 192 G C -3.216 171.746 174.900 0.103 0.000 1.577 192 G CA 0.340 45.505 45.100 0.108 0.000 0.868 192 G HN -0.645 7.682 8.290 0.061 0.000 0.599 193 L N -2.446 118.837 121.223 0.101 0.000 2.400 193 L HA 1.042 nan 4.340 nan 0.000 0.264 193 L C -1.615 175.335 176.870 0.134 0.000 1.061 193 L CA -2.400 52.500 54.840 0.100 0.000 0.799 193 L CB 1.608 43.712 42.059 0.075 0.000 1.240 193 L HN 0.348 8.960 8.230 0.093 -0.325 0.461 194 D N -0.031 120.449 120.400 0.133 0.000 2.400 194 D HA 0.342 nan 4.640 nan 0.000 0.272 194 D C -1.340 175.026 176.300 0.110 0.000 1.220 194 D CA -0.888 53.203 54.000 0.152 0.000 0.897 194 D CB 1.025 41.950 40.800 0.207 0.000 1.134 194 D HN 0.478 8.916 8.370 0.115 0.000 0.507 195 G N 3.887 112.740 108.800 0.087 0.000 3.226 195 G HA2 -0.252 nan 3.960 nan 0.000 0.685 195 G HA3 -0.252 nan 3.960 nan 0.000 0.685 195 G C -0.854 174.079 174.900 0.055 0.000 1.207 195 G CA -0.052 45.087 45.100 0.065 0.000 0.877 195 G HN 0.240 8.583 8.290 0.087 0.000 0.585 196 S N 2.295 118.019 115.700 0.040 0.000 2.528 196 S HA -0.047 nan 4.470 nan 0.000 0.219 196 S C -0.527 174.088 174.600 0.024 0.000 0.985 196 S CA 0.999 59.216 58.200 0.029 0.000 0.914 196 S CB 0.619 63.829 63.200 0.016 0.000 0.776 196 S HN 0.522 9.220 8.310 0.036 -0.367 0.526 197 S N -1.774 113.942 115.700 0.026 0.000 2.672 197 S HA 0.097 nan 4.470 nan 0.000 0.271 197 S C 0.034 174.649 174.600 0.025 0.000 1.171 197 S CA -0.783 57.430 58.200 0.022 0.000 0.817 197 S CB 2.585 65.792 63.200 0.012 0.000 1.150 197 S HN -0.890 7.399 8.310 0.030 0.038 0.478 198 S N 0.910 116.622 115.700 0.020 0.000 2.419 198 S HA -0.112 nan 4.470 nan 0.000 0.233 198 S C 0.272 174.879 174.600 0.012 0.000 1.016 198 S CA 3.069 61.279 58.200 0.017 0.000 0.974 198 S CB -0.146 63.059 63.200 0.009 0.000 0.786 198 S HN 0.505 8.825 8.310 0.016 0.000 0.492 199 S N -2.769 112.937 115.700 0.010 0.000 2.503 199 S HA 0.057 nan 4.470 nan 0.000 0.217 199 S C 0.387 174.994 174.600 0.011 0.000 0.999 199 S CA 0.319 58.523 58.200 0.007 0.000 0.914 199 S CB 0.520 63.722 63.200 0.004 0.000 0.782 199 S HN -0.576 7.712 8.310 0.010 0.027 0.520 200 D N 4.604 125.014 120.400 0.017 0.000 2.994 200 D HA 0.168 nan 4.640 nan 0.000 0.240 200 D C -1.642 174.675 176.300 0.029 0.000 1.195 200 D CA -1.330 52.683 54.000 0.022 0.000 0.957 200 D CB -0.714 40.102 40.800 0.025 0.000 1.105 200 D HN -0.433 7.777 8.370 0.018 0.171 0.477 201 T N -2.929 111.639 114.554 0.023 0.000 2.928 201 T HA 0.631 nan 4.350 nan 0.000 0.284 201 T C 0.109 174.822 174.700 0.021 0.000 1.008 201 T CA -1.899 60.217 62.100 0.027 0.000 1.057 201 T CB 1.683 70.562 68.868 0.019 0.000 1.018 201 T HN -0.402 7.780 8.240 0.017 0.068 0.493 202 G N 4.871 113.686 108.800 0.025 0.000 2.293 202 G HA2 -0.210 nan 3.960 nan 0.000 0.282 202 G HA3 -0.210 nan 3.960 nan 0.000 0.282 202 G C -2.739 172.170 174.900 0.015 0.000 1.299 202 G CA -0.406 44.701 45.100 0.010 0.000 1.018 202 G HN -0.299 8.013 8.290 0.038 0.000 0.478 203 R N -4.053 116.441 120.500 -0.010 0.000 3.415 203 R HA -0.443 nan 4.340 nan 0.000 0.423 203 R C -2.346 173.907 176.300 -0.079 0.000 0.781 203 R CA 0.488 56.574 56.100 -0.023 0.000 1.292 203 R CB 0.134 30.448 30.300 0.023 0.000 2.124 203 R HN 0.035 8.293 8.270 -0.020 0.000 0.482 204 N N 0.082 118.681 118.700 -0.168 0.000 2.573 204 N HA 0.688 nan 4.740 nan 0.000 0.262 204 N C -1.431 173.960 175.510 -0.197 0.000 1.029 204 N CA -0.108 52.673 53.050 -0.449 0.000 0.882 204 N CB 1.774 39.651 38.487 -1.017 0.000 1.204 204 N HN 0.080 8.388 8.380 -0.121 0.000 0.519 205 I N 3.787 124.426 120.570 0.114 0.000 2.562 205 I HA 0.693 nan 4.170 nan 0.000 0.301 205 I C -1.042 175.328 176.117 0.422 0.000 1.003 205 I CA -2.357 59.074 61.300 0.218 0.000 1.127 205 I CB 1.468 39.546 38.000 0.130 0.000 1.304 205 I HN 0.397 8.700 8.210 0.154 0.000 0.446 206 T N 6.611 121.280 114.554 0.191 0.000 2.812 206 T HA 0.588 nan 4.350 nan 0.000 0.282 206 T C -1.762 172.864 174.700 -0.123 0.000 0.990 206 T CA -0.656 61.546 62.100 0.170 0.000 0.960 206 T CB 1.678 70.582 68.868 0.061 0.000 0.948 206 T HN 0.441 8.699 8.240 0.030 0.000 0.438 207 Y N 6.185 126.534 120.300 0.082 0.000 2.388 207 Y HA 0.517 nan 4.550 nan 0.000 0.328 207 Y C -1.758 174.041 175.900 -0.168 0.000 0.963 207 Y CA -1.604 56.501 58.100 0.008 0.000 1.240 207 Y CB 1.348 39.880 38.460 0.120 0.000 1.118 207 Y HN 0.889 9.369 8.280 0.335 0.000 0.484 208 H N 0.070 118.959 119.070 -0.302 0.000 2.806 208 H HA 0.514 nan 4.556 nan 0.000 0.367 208 H C -0.811 174.200 175.328 -0.528 0.000 1.136 208 H CA -2.067 53.566 56.048 -0.692 0.000 1.178 208 H CB 2.448 31.379 29.762 -1.385 0.000 1.718 208 H HN 0.460 8.545 8.280 -0.325 0.000 0.540 209 H N -0.580 118.170 119.070 -0.534 0.000 2.862 209 H HA -0.448 nan 4.556 nan 0.000 0.290 209 H C -1.233 173.722 175.328 -0.622 0.000 1.211 209 H CA 2.067 57.695 56.048 -0.700 0.000 1.140 209 H CB -2.705 26.202 29.762 -1.426 0.000 1.341 209 H HN 0.177 7.933 8.280 -0.727 0.088 0.392 210 N N -2.749 115.705 118.700 -0.410 0.000 2.487 210 N HA 0.185 nan 4.740 nan 0.000 0.292 210 N C -2.087 173.180 175.510 -0.405 0.000 1.108 210 N CA 0.001 52.780 53.050 -0.451 0.000 0.956 210 N CB 1.948 40.045 38.487 -0.650 0.000 1.176 210 N HN -0.446 8.003 8.380 -0.388 -0.302 0.484 211 Y N 5.005 125.025 120.300 -0.468 0.000 2.402 211 Y HA 0.366 nan 4.550 nan 0.000 0.332 211 Y C -2.358 173.424 175.900 -0.196 0.000 0.960 211 Y CA -3.036 54.891 58.100 -0.287 0.000 1.228 211 Y CB 0.922 39.242 38.460 -0.234 0.000 1.120 211 Y HN 0.685 8.846 8.280 -0.198 0.000 0.491 212 Y N 7.676 128.046 120.300 0.117 0.000 2.330 212 Y HA 0.318 nan 4.550 nan 0.000 0.336 212 Y C -1.837 174.076 175.900 0.021 0.000 1.036 212 Y CA -1.537 56.582 58.100 0.030 0.000 1.125 212 Y CB 1.700 40.194 38.460 0.056 0.000 1.194 212 Y HN 0.883 9.350 8.280 0.312 0.000 0.469 213 N N 3.083 121.846 118.700 0.105 0.000 2.519 213 N HA 0.116 nan 4.740 nan 0.000 0.291 213 N C -2.056 173.509 175.510 0.092 0.000 1.107 213 N CA -0.099 52.997 53.050 0.076 0.000 0.904 213 N CB 3.020 41.456 38.487 -0.086 0.000 1.500 213 N HN 0.183 8.626 8.380 0.105 0.000 0.510 214 D N 5.081 125.543 120.400 0.104 0.000 3.026 214 D HA -0.417 nan 4.640 nan 0.000 0.248 214 D C -1.897 174.446 176.300 0.070 0.000 1.100 214 D CA 1.327 55.376 54.000 0.082 0.000 0.855 214 D CB -0.655 40.189 40.800 0.074 0.000 1.011 214 D HN -0.362 8.083 8.370 0.124 0.000 0.423 215 V N -6.781 113.179 119.914 0.075 0.000 2.962 215 V HA 0.669 nan 4.120 nan 0.000 0.313 215 V C -1.575 174.542 176.094 0.039 0.000 1.099 215 V CA -3.127 59.209 62.300 0.059 0.000 0.971 215 V CB 3.581 35.457 31.823 0.090 0.000 1.028 215 V HN -0.493 7.747 8.190 0.083 0.000 0.430 216 N N 3.582 122.298 118.700 0.027 0.000 2.258 216 N HA 0.229 nan 4.740 nan 0.000 0.183 216 N C -0.920 174.594 175.510 0.006 0.000 1.029 216 N CA 2.240 55.300 53.050 0.016 0.000 0.857 216 N CB 2.350 40.846 38.487 0.016 0.000 1.008 216 N HN -0.010 8.386 8.380 0.028 0.000 0.433 217 A N -4.389 118.436 122.820 0.009 0.000 2.557 217 A HA 0.557 nan 4.320 nan 0.000 0.292 217 A C -1.883 175.701 177.584 -0.000 0.000 1.139 217 A CA 0.017 52.058 52.037 0.006 0.000 0.665 217 A CB 2.484 21.510 19.000 0.043 0.000 1.285 217 A HN -0.107 8.051 8.150 0.014 0.000 0.433 218 R N -3.913 116.586 120.500 -0.002 0.000 2.958 218 R HA -0.376 nan 4.340 nan 0.000 0.277 218 R C -0.986 175.276 176.300 -0.063 0.000 0.940 218 R CA 0.879 56.975 56.100 -0.006 0.000 0.664 218 R CB -2.862 27.456 30.300 0.030 0.000 1.551 218 R HN 0.551 8.824 8.270 0.005 0.000 0.455 219 L N -1.584 119.552 121.223 -0.145 0.000 3.168 219 L HA 0.435 nan 4.340 nan 0.000 0.277 219 L C -2.380 174.269 176.870 -0.369 0.000 1.308 219 L CA -2.276 52.396 54.840 -0.281 0.000 0.976 219 L CB -0.668 41.151 42.059 -0.399 0.000 1.383 219 L HN -0.332 7.823 8.230 -0.125 0.000 0.572 220 P HA 0.436 nan 4.420 nan 0.000 0.307 220 P C -2.131 175.151 177.300 -0.031 0.000 1.307 220 P CA -2.278 60.736 63.100 -0.143 0.000 0.814 220 P CB 1.970 33.623 31.700 -0.079 0.000 1.311 221 L N -1.366 119.879 121.223 0.036 0.000 2.270 221 L HA 0.365 nan 4.340 nan 0.000 0.286 221 L C -2.191 174.736 176.870 0.094 0.000 1.059 221 L CA -1.279 53.604 54.840 0.073 0.000 0.839 221 L CB 0.541 42.654 42.059 0.089 0.000 1.221 221 L HN -0.348 7.912 8.230 0.049 0.000 0.431 222 Q N 7.220 127.083 119.800 0.105 0.000 2.256 222 Q HA 0.401 nan 4.340 nan 0.000 0.254 222 Q C -1.475 174.597 176.000 0.120 0.000 0.916 222 Q CA -1.058 54.823 55.803 0.130 0.000 0.932 222 Q CB 2.113 30.945 28.738 0.156 0.000 1.207 222 Q HN 0.638 8.968 8.270 0.099 0.000 0.426 223 R N 6.679 127.244 120.500 0.108 0.000 2.310 223 R HA 0.393 nan 4.340 nan 0.000 0.316 223 R C -0.718 175.628 176.300 0.076 0.000 1.004 223 R CA -1.376 54.775 56.100 0.085 0.000 0.900 223 R CB 0.812 31.154 30.300 0.070 0.000 1.152 223 R HN 0.661 8.998 8.270 0.111 0.000 0.513 224 G N 5.572 114.417 108.800 0.075 0.000 2.698 224 G HA2 -0.361 nan 3.960 nan 0.000 0.233 224 G HA3 -0.361 nan 3.960 nan 0.000 0.233 224 G C -1.033 173.909 174.900 0.069 0.000 1.352 224 G CA -0.145 44.990 45.100 0.058 0.000 0.879 224 G HN 0.326 8.666 8.290 0.084 0.000 0.567 225 G N -1.173 107.650 108.800 0.038 0.000 2.575 225 G HA2 -0.331 nan 3.960 nan 0.000 0.267 225 G HA3 -0.331 nan 3.960 nan 0.000 0.267 225 G C -1.518 173.415 174.900 0.055 0.000 1.264 225 G CA 0.446 45.560 45.100 0.023 0.000 0.935 225 G HN -0.109 8.193 8.290 0.020 0.000 0.568 226 L N -1.875 119.389 121.223 0.069 0.000 2.381 226 L HA 0.778 nan 4.340 nan 0.000 0.268 226 L C -1.574 175.525 176.870 0.381 0.000 0.997 226 L CA -1.051 53.917 54.840 0.214 0.000 0.818 226 L CB 3.367 45.459 42.059 0.055 0.000 1.310 226 L HN -0.057 8.188 8.230 0.026 0.000 0.416 227 V N 0.964 121.225 119.914 0.579 0.000 2.638 227 V HA 0.552 nan 4.120 nan 0.000 0.306 227 V C -2.155 174.284 176.094 0.575 0.000 1.052 227 V CA -1.093 61.544 62.300 0.563 0.000 0.885 227 V CB 3.009 35.101 31.823 0.448 0.000 0.999 227 V HN 0.510 9.116 8.190 0.693 0.000 0.424 228 H N 8.344 127.700 119.070 0.478 0.000 2.685 228 H HA 0.567 nan 4.556 nan 0.000 0.307 228 H C -2.181 173.344 175.328 0.328 0.000 1.017 228 H CA -2.862 53.340 56.048 0.257 0.000 1.237 228 H CB 2.444 32.369 29.762 0.272 0.000 1.409 228 H HN 0.735 9.453 8.280 0.731 0.000 0.488 229 A N 7.588 130.605 122.820 0.328 0.000 2.267 229 A HA 0.650 nan 4.320 nan 0.000 0.315 229 A C -2.645 175.051 177.584 0.187 0.000 1.297 229 A CA -1.532 50.649 52.037 0.240 0.000 0.865 229 A CB 1.397 20.569 19.000 0.286 0.000 1.165 229 A HN 0.538 8.898 8.150 0.350 0.000 0.513 230 Y N 0.737 120.984 120.300 -0.088 0.000 2.524 230 Y HA 0.429 nan 4.550 nan 0.000 0.347 230 Y C -1.424 174.369 175.900 -0.178 0.000 1.005 230 Y CA -2.908 55.133 58.100 -0.098 0.000 1.025 230 Y CB 2.757 41.120 38.460 -0.162 0.000 1.275 230 Y HN 0.344 8.458 8.280 -0.277 0.000 0.460 231 N N 0.599 119.278 118.700 -0.036 0.000 2.735 231 N HA -0.499 nan 4.740 nan 0.000 0.248 231 N C -1.497 173.773 175.510 -0.399 0.000 1.083 231 N CA 1.156 54.040 53.050 -0.277 0.000 0.703 231 N CB -1.274 36.830 38.487 -0.638 0.000 1.005 231 N HN 0.075 8.533 8.380 0.132 0.000 0.550 232 N N -2.551 115.970 118.700 -0.298 0.000 2.456 232 N HA 0.264 nan 4.740 nan 0.000 0.296 232 N C -2.199 173.041 175.510 -0.450 0.000 1.102 232 N CA -0.146 52.643 53.050 -0.434 0.000 0.924 232 N CB 2.333 40.465 38.487 -0.592 0.000 1.186 232 N HN -0.211 8.426 8.380 -0.170 -0.359 0.492 233 L N 2.747 123.752 121.223 -0.364 0.000 2.276 233 L HA 0.456 nan 4.340 nan 0.000 0.286 233 L C -2.115 174.718 176.870 -0.063 0.000 1.024 233 L CA -0.887 53.851 54.840 -0.169 0.000 0.826 233 L CB 1.441 43.366 42.059 -0.222 0.000 1.211 233 L HN 0.713 8.750 8.230 -0.321 0.000 0.422 234 Y N 5.509 125.856 120.300 0.079 0.000 2.491 234 Y HA 0.331 nan 4.550 nan 0.000 0.334 234 Y C -1.480 174.527 175.900 0.180 0.000 0.969 234 Y CA -1.587 56.571 58.100 0.097 0.000 1.241 234 Y CB -0.035 38.329 38.460 -0.161 0.000 1.105 234 Y HN 1.027 9.389 8.280 0.137 0.000 0.503 235 T N -0.987 113.783 114.554 0.361 0.000 2.876 235 T HA 0.483 nan 4.350 nan 0.000 0.289 235 T C -0.443 174.388 174.700 0.219 0.000 1.014 235 T CA -2.182 60.093 62.100 0.291 0.000 0.986 235 T CB 2.573 71.619 68.868 0.298 0.000 1.021 235 T HN 0.309 8.777 8.240 0.380 0.000 0.458 236 N N 0.860 119.658 118.700 0.163 0.000 2.671 236 N HA -0.499 nan 4.740 nan 0.000 0.261 236 N C -1.170 174.395 175.510 0.092 0.000 1.053 236 N CA 1.504 54.620 53.050 0.111 0.000 0.732 236 N CB -1.520 37.031 38.487 0.107 0.000 0.887 236 N HN 0.282 8.761 8.380 0.164 0.000 0.546 237 I N -0.575 120.034 120.570 0.066 0.000 2.297 237 I HA 0.216 nan 4.170 nan 0.000 0.291 237 I C 0.301 176.412 176.117 -0.010 0.000 1.033 237 I CA -0.316 61.002 61.300 0.030 0.000 1.253 237 I CB 0.144 38.148 38.000 0.006 0.000 1.396 237 I HN 0.025 8.271 8.210 0.060 0.000 0.476 238 T N 5.003 119.558 114.554 0.001 0.000 3.129 238 T HA 0.211 nan 4.350 nan 0.000 0.251 238 T C 0.189 174.875 174.700 -0.023 0.000 1.117 238 T CA 1.371 63.466 62.100 -0.008 0.000 1.034 238 T CB -0.143 68.733 68.868 0.014 0.000 0.968 238 T HN 0.880 9.131 8.240 0.017 0.000 0.526 239 G N 1.729 110.511 108.800 -0.030 0.000 2.645 239 G HA2 0.384 nan 3.960 nan 0.000 0.208 239 G HA3 0.384 nan 3.960 nan 0.000 0.208 239 G C -1.901 172.973 174.900 -0.044 0.000 1.264 239 G CA 0.104 45.191 45.100 -0.022 0.000 0.586 239 G HN -0.175 8.053 8.290 -0.032 0.043 0.952 240 S N -0.318 115.350 115.700 -0.052 0.000 2.565 240 S HA 0.272 nan 4.470 nan 0.000 0.274 240 S C -0.806 173.732 174.600 -0.103 0.000 1.144 240 S CA -0.320 57.827 58.200 -0.089 0.000 0.849 240 S CB 2.678 65.851 63.200 -0.046 0.000 1.103 240 S HN -0.336 7.951 8.310 -0.038 0.000 0.455 241 G N -0.954 107.753 108.800 -0.156 0.000 2.992 241 G HA2 0.506 nan 3.960 nan 0.000 0.201 241 G HA3 0.506 nan 3.960 nan 0.000 0.201 241 G C -1.362 173.436 174.900 -0.170 0.000 2.057 241 G CA -0.691 44.299 45.100 -0.185 0.000 0.800 241 G HN 0.536 8.715 8.290 -0.184 0.000 0.700 242 L N 0.495 121.598 121.223 -0.200 0.000 2.369 242 L HA -0.000 nan 4.340 nan 0.000 0.279 242 L C -1.534 175.277 176.870 -0.097 0.000 1.108 242 L CA 0.407 55.160 54.840 -0.145 0.000 0.852 242 L CB -0.423 41.551 42.059 -0.142 0.000 1.169 242 L HN -0.195 7.889 8.230 -0.244 0.000 0.452 243 N N 5.452 124.139 118.700 -0.022 0.000 2.621 243 N HA 0.375 nan 4.740 nan 0.000 0.237 243 N C -1.610 173.966 175.510 0.110 0.000 0.997 243 N CA -1.135 51.935 53.050 0.034 0.000 0.918 243 N CB 1.158 39.668 38.487 0.039 0.000 1.122 243 N HN 0.049 8.419 8.380 -0.017 0.000 0.510 244 V N 6.968 126.999 119.914 0.195 0.000 2.372 244 V HA 0.287 nan 4.120 nan 0.000 0.261 244 V C -1.163 175.072 176.094 0.233 0.000 1.055 244 V CA -0.133 62.317 62.300 0.249 0.000 0.930 244 V CB -1.303 30.749 31.823 0.381 0.000 1.031 244 V HN 0.578 8.904 8.190 0.226 0.000 0.479 245 R N 6.914 127.516 120.500 0.169 0.000 2.960 245 R HA 0.472 nan 4.340 nan 0.000 0.249 245 R C -0.476 175.878 176.300 0.090 0.000 1.192 245 R CA -1.763 54.418 56.100 0.135 0.000 1.035 245 R CB 2.978 33.351 30.300 0.121 0.000 1.234 245 R HN 0.393 8.755 8.270 0.154 0.000 0.493 246 Q N -2.807 117.020 119.800 0.045 0.000 2.435 246 Q HA -0.418 nan 4.340 nan 0.000 0.312 246 Q C -0.806 175.205 176.000 0.019 0.000 1.333 246 Q CA 1.412 57.223 55.803 0.013 0.000 0.883 246 Q CB -2.870 25.881 28.738 0.022 0.000 1.170 246 Q HN 0.680 8.969 8.270 0.033 0.000 0.443 247 N N -6.963 111.749 118.700 0.020 0.000 2.741 247 N HA -0.388 nan 4.740 nan 0.000 0.251 247 N C -0.380 175.156 175.510 0.043 0.000 1.112 247 N CA 1.321 54.383 53.050 0.020 0.000 0.750 247 N CB -1.082 37.401 38.487 -0.007 0.000 1.119 247 N HN 0.176 8.563 8.380 0.019 0.004 0.561 248 G N -3.693 105.155 108.800 0.080 0.000 2.606 248 G HA2 0.057 nan 3.960 nan 0.000 0.252 248 G HA3 0.057 nan 3.960 nan 0.000 0.252 248 G C -1.861 173.122 174.900 0.138 0.000 1.206 248 G CA -0.248 44.916 45.100 0.107 0.000 0.861 248 G HN -0.268 7.922 8.290 0.089 0.153 0.561 249 Q N -0.899 119.009 119.800 0.180 0.000 2.353 249 Q HA 0.662 nan 4.340 nan 0.000 0.268 249 Q C -2.020 174.274 176.000 0.489 0.000 1.045 249 Q CA -1.362 54.603 55.803 0.269 0.000 0.811 249 Q CB 4.298 33.132 28.738 0.161 0.000 1.305 249 Q HN 0.282 8.654 8.270 0.170 0.000 0.447 250 A N 2.461 125.566 122.820 0.475 0.000 2.414 250 A HA 0.914 nan 4.320 nan 0.000 0.306 250 A C -2.899 174.745 177.584 0.100 0.000 1.054 250 A CA -1.539 50.720 52.037 0.369 0.000 0.724 250 A CB 3.353 22.530 19.000 0.295 0.000 1.267 250 A HN 0.656 9.049 8.150 0.404 0.000 0.418 251 L N 2.824 123.836 121.223 -0.352 0.000 2.316 251 L HA 0.758 nan 4.340 nan 0.000 0.280 251 L C -2.233 174.615 176.870 -0.037 0.000 1.006 251 L CA -1.357 53.198 54.840 -0.475 0.000 0.836 251 L CB 2.375 43.658 42.059 -1.292 0.000 1.221 251 L HN 0.432 8.486 8.230 -0.293 0.000 0.418 252 I N 7.631 128.236 120.570 0.059 0.000 2.347 252 I HA 0.347 nan 4.170 nan 0.000 0.283 252 I C -2.140 174.101 176.117 0.206 0.000 1.058 252 I CA -0.518 60.882 61.300 0.165 0.000 1.202 252 I CB -0.437 37.633 38.000 0.116 0.000 1.386 252 I HN 1.020 9.248 8.210 0.030 0.000 0.475 253 E N 6.528 126.886 120.200 0.263 0.000 2.248 253 E HA 0.441 nan 4.350 nan 0.000 0.267 253 E C -0.574 176.187 176.600 0.269 0.000 0.877 253 E CA -2.053 54.502 56.400 0.259 0.000 0.759 253 E CB 2.593 32.434 29.700 0.236 0.000 1.182 253 E HN 0.325 8.867 8.360 0.304 0.000 0.418 254 N N 2.556 121.398 118.700 0.236 0.000 2.725 254 N HA -0.450 nan 4.740 nan 0.000 0.251 254 N C -1.275 174.343 175.510 0.179 0.000 1.031 254 N CA 1.639 54.809 53.050 0.199 0.000 0.720 254 N CB -2.129 36.465 38.487 0.178 0.000 0.930 254 N HN 0.505 8.960 8.380 0.233 0.064 0.543 255 N N -4.133 114.689 118.700 0.204 0.000 2.483 255 N HA 0.461 nan 4.740 nan 0.000 0.285 255 N C -2.243 173.338 175.510 0.118 0.000 1.210 255 N CA -0.269 52.848 53.050 0.111 0.000 0.931 255 N CB 2.890 41.425 38.487 0.080 0.000 1.220 255 N HN -0.124 8.767 8.380 0.274 -0.346 0.542 256 W N 0.182 121.382 121.300 -0.166 0.000 2.538 256 W HA 0.337 nan 4.660 nan 0.000 0.322 256 W C -2.700 173.719 176.519 -0.167 0.000 1.028 256 W CA -1.532 55.731 57.345 -0.136 0.000 1.228 256 W CB 2.500 31.875 29.460 -0.140 0.000 1.356 256 W HN 0.442 8.654 8.180 0.054 0.000 0.452 257 F N 6.838 126.652 119.950 -0.226 0.000 2.480 257 F HA 0.619 nan 4.527 nan 0.000 0.329 257 F C -1.071 174.623 175.800 -0.177 0.000 1.091 257 F CA -1.357 56.602 58.000 -0.069 0.000 0.972 257 F CB 3.065 41.953 39.000 -0.188 0.000 1.150 257 F HN 0.074 8.544 8.300 -0.341 -0.375 0.467 258 E N 1.830 122.179 120.200 0.249 0.000 2.381 258 E HA 0.240 nan 4.350 nan 0.000 0.286 258 E C -1.747 174.966 176.600 0.189 0.000 0.960 258 E CA -0.418 56.126 56.400 0.240 0.000 0.793 258 E CB 2.969 32.928 29.700 0.431 0.000 1.225 258 E HN 0.685 9.231 8.360 0.309 0.000 0.420 259 K N 2.989 123.464 120.400 0.125 0.000 3.653 259 K HA -0.448 nan 4.320 nan 0.000 0.275 259 K C -2.218 174.398 176.600 0.027 0.000 0.962 259 K CA 0.882 57.210 56.287 0.068 0.000 0.773 259 K CB -2.406 30.152 32.500 0.097 0.000 1.463 259 K HN 0.609 8.939 8.250 0.132 0.000 0.450 260 A N -2.126 120.661 122.820 -0.055 0.000 2.393 260 A HA 0.809 nan 4.320 nan 0.000 0.306 260 A C -2.071 175.334 177.584 -0.299 0.000 1.050 260 A CA -1.430 50.533 52.037 -0.123 0.000 0.724 260 A CB 3.556 22.512 19.000 -0.074 0.000 1.248 260 A HN -0.386 7.710 8.150 -0.090 0.000 0.424 261 I N 1.615 122.017 120.570 -0.279 0.000 2.359 261 I HA 0.084 nan 4.170 nan 0.000 0.294 261 I C -0.564 175.281 176.117 -0.453 0.000 0.987 261 I CA -0.559 60.518 61.300 -0.372 0.000 1.225 261 I CB 1.211 39.084 38.000 -0.212 0.000 1.366 261 I HN -0.139 7.959 8.210 -0.186 0.000 0.466 262 N N 4.441 122.715 118.700 -0.711 0.000 2.686 262 N HA -0.231 nan 4.740 nan 0.000 0.261 262 N C -0.627 174.585 175.510 -0.498 0.000 1.001 262 N CA 0.899 53.595 53.050 -0.590 0.000 0.764 262 N CB -1.479 36.901 38.487 -0.180 0.000 0.898 262 N HN 0.364 8.200 8.380 -0.907 0.000 0.544 263 P HA -0.186 nan 4.420 nan 0.000 0.218 263 P C -1.151 175.925 177.300 -0.374 0.000 1.148 263 P CA 2.080 64.904 63.100 -0.460 0.000 0.822 263 P CB 0.343 31.679 31.700 -0.607 0.000 0.784 264 V N -4.839 114.887 119.914 -0.313 0.000 2.524 264 V HA 0.453 nan 4.120 nan 0.000 0.297 264 V C -2.147 173.694 176.094 -0.421 0.000 1.035 264 V CA -0.856 61.143 62.300 -0.501 0.000 0.867 264 V CB 2.336 33.617 31.823 -0.904 0.000 1.004 264 V HN -0.640 7.439 8.190 -0.154 0.018 0.426 265 T N 7.785 122.150 114.554 -0.315 0.000 2.731 265 T HA 0.715 nan 4.350 nan 0.000 0.300 265 T C -2.977 171.825 174.700 0.169 0.000 1.283 265 T CA -0.901 61.185 62.100 -0.024 0.000 1.005 265 T CB 3.259 72.158 68.868 0.051 0.000 1.420 265 T HN 0.952 9.024 8.240 -0.281 0.000 0.503 266 S N 1.286 117.152 115.700 0.276 0.000 2.721 266 S HA 0.653 nan 4.470 nan 0.000 0.264 266 S C -2.116 172.622 174.600 0.231 0.000 1.161 266 S CA -0.644 57.739 58.200 0.306 0.000 1.113 266 S CB 0.639 64.096 63.200 0.428 0.000 1.079 266 S HN 0.249 8.712 8.310 0.257 0.000 0.479 267 R N 4.359 124.877 120.500 0.030 0.000 2.764 267 R HA 0.599 nan 4.340 nan 0.000 0.270 267 R C -1.779 174.392 176.300 -0.216 0.000 1.014 267 R CA -0.556 55.463 56.100 -0.136 0.000 0.904 267 R CB 2.317 32.315 30.300 -0.504 0.000 1.236 267 R HN 0.575 9.201 8.270 -0.020 -0.368 0.466 268 Y N -6.281 114.114 120.300 0.159 0.000 4.716 268 Y HA -0.384 nan 4.550 nan 0.000 0.300 268 Y C -0.004 175.943 175.900 0.078 0.000 0.946 268 Y CA 1.618 59.775 58.100 0.096 0.000 1.632 268 Y CB -2.269 36.228 38.460 0.062 0.000 0.943 268 Y HN 0.602 8.937 8.280 0.091 0.000 0.420 269 D N -0.627 119.893 120.400 0.201 0.000 2.379 269 D HA 0.048 nan 4.640 nan 0.000 0.218 269 D C 1.784 178.111 176.300 0.045 0.000 1.006 269 D CA 0.935 54.990 54.000 0.091 0.000 0.893 269 D CB 0.787 41.600 40.800 0.022 0.000 1.019 269 D HN 0.035 8.458 8.370 0.201 0.067 0.503 270 G N -0.931 107.921 108.800 0.087 0.000 2.179 270 G HA2 -0.412 nan 3.960 nan 0.000 0.260 270 G HA3 -0.412 nan 3.960 nan 0.000 0.260 270 G C -2.283 172.511 174.900 -0.178 0.000 0.977 270 G CA 1.192 46.341 45.100 0.082 0.000 0.641 270 G HN 0.106 8.500 8.290 0.174 0.000 0.533 271 K N -4.239 115.871 120.400 -0.484 0.000 2.614 271 K HA 0.097 nan 4.320 nan 0.000 0.293 271 K C -1.899 174.224 176.600 -0.795 0.000 1.045 271 K CA -1.990 53.835 56.287 -0.770 0.000 0.880 271 K CB 1.587 33.886 32.500 -0.336 0.000 1.552 271 K HN -0.679 7.293 8.250 -0.340 0.074 0.404 272 N N -3.014 115.324 118.700 -0.604 0.000 2.705 272 N HA -0.296 nan 4.740 nan 0.000 0.255 272 N C -1.283 174.070 175.510 -0.262 0.000 1.008 272 N CA 0.602 53.457 53.050 -0.325 0.000 0.742 272 N CB -1.465 36.918 38.487 -0.175 0.000 0.906 272 N HN 0.269 8.337 8.380 -0.521 0.000 0.541 273 F N -1.816 118.116 119.950 -0.030 0.000 2.563 273 F HA -0.013 nan 4.527 nan 0.000 0.363 273 F C 1.161 176.926 175.800 -0.058 0.000 1.123 273 F CA 0.802 58.778 58.000 -0.039 0.000 1.307 273 F CB 0.287 39.235 39.000 -0.086 0.000 1.115 273 F HN -0.477 7.481 8.300 -0.570 0.000 0.592 274 G N 1.245 110.149 108.800 0.173 0.000 2.543 274 G HA2 0.567 nan 3.960 nan 0.000 0.290 274 G HA3 0.567 nan 3.960 nan 0.000 0.290 274 G C -2.208 172.653 174.900 -0.064 0.000 1.310 274 G CA -0.577 44.577 45.100 0.090 0.000 1.025 274 G HN -0.178 8.264 8.290 0.255 0.000 0.502 275 T N -4.253 110.273 114.554 -0.046 0.000 2.930 275 T HA 0.769 nan 4.350 nan 0.000 0.290 275 T C -1.336 173.391 174.700 0.046 0.000 1.052 275 T CA -2.351 59.610 62.100 -0.231 0.000 1.017 275 T CB 2.662 71.439 68.868 -0.152 0.000 1.137 275 T HN 0.134 8.413 8.240 0.064 0.000 0.511 276 W N -3.053 118.247 121.300 0.001 0.000 3.127 276 W HA 0.633 nan 4.660 nan 0.000 0.330 276 W C -2.050 174.436 176.519 -0.055 0.000 1.187 276 W CA -1.893 55.438 57.345 -0.023 0.000 1.198 276 W CB 1.733 31.136 29.460 -0.095 0.000 1.408 276 W HN 0.195 7.995 8.180 -0.633 0.000 0.529 277 V N 2.383 122.425 119.914 0.215 0.000 2.357 277 V HA 0.540 nan 4.120 nan 0.000 0.284 277 V C -1.543 174.589 176.094 0.063 0.000 1.018 277 V CA -1.093 61.270 62.300 0.105 0.000 0.841 277 V CB 0.454 32.323 31.823 0.076 0.000 0.991 277 V HN 0.721 9.035 8.190 0.207 0.000 0.437 278 L N 9.237 130.470 121.223 0.016 0.000 2.282 278 L HA 0.657 nan 4.340 nan 0.000 0.288 278 L C -1.501 175.402 176.870 0.055 0.000 1.033 278 L CA -0.448 54.361 54.840 -0.053 0.000 0.807 278 L CB 0.772 42.606 42.059 -0.375 0.000 1.209 278 L HN -0.066 8.178 8.230 0.022 0.000 0.423 279 K N 0.822 121.300 120.400 0.129 0.000 2.570 279 K HA 0.284 nan 4.320 nan 0.000 0.256 279 K C 0.029 176.739 176.600 0.184 0.000 0.939 279 K CA -0.634 55.743 56.287 0.149 0.000 0.833 279 K CB 2.675 35.235 32.500 0.101 0.000 1.318 279 K HN 0.324 8.664 8.250 0.151 0.000 0.433 280 G N 1.904 110.811 108.800 0.179 0.000 2.168 280 G HA2 -0.528 nan 3.960 nan 0.000 0.263 280 G HA3 -0.528 nan 3.960 nan 0.000 0.263 280 G C -0.619 174.395 174.900 0.190 0.000 0.977 280 G CA 0.607 45.806 45.100 0.164 0.000 0.659 280 G HN 0.518 8.911 8.290 0.172 0.000 0.533 281 N N -0.845 118.009 118.700 0.257 0.000 2.347 281 N HA 0.121 nan 4.740 nan 0.000 0.253 281 N C 0.104 175.659 175.510 0.076 0.000 1.274 281 N CA 0.130 53.337 53.050 0.262 0.000 0.941 281 N CB 0.691 39.490 38.487 0.520 0.000 1.200 281 N HN -0.355 8.164 8.380 0.309 0.046 0.514 282 N N -1.093 117.521 118.700 -0.143 0.000 2.309 282 N HA -0.206 nan 4.740 nan 0.000 0.182 282 N C 0.163 175.424 175.510 -0.415 0.000 1.018 282 N CA 2.328 55.079 53.050 -0.499 0.000 0.876 282 N CB 0.521 38.081 38.487 -1.545 0.000 0.972 282 N HN -0.049 8.272 8.380 -0.099 0.000 0.434 283 I N -0.734 119.606 120.570 -0.383 0.000 2.325 283 I HA 0.049 nan 4.170 nan 0.000 0.291 283 I C -0.598 175.311 176.117 -0.347 0.000 1.019 283 I CA 0.251 61.261 61.300 -0.483 0.000 1.302 283 I CB 0.307 37.701 38.000 -1.010 0.000 1.401 283 I HN -0.523 7.496 8.210 -0.283 0.021 0.485 284 T N 4.524 118.956 114.554 -0.204 0.000 2.969 284 T HA 0.228 nan 4.350 nan 0.000 0.250 284 T C -0.298 174.440 174.700 0.063 0.000 1.021 284 T CA -0.104 62.020 62.100 0.039 0.000 1.003 284 T CB 0.968 69.866 68.868 0.051 0.000 1.040 284 T HN 0.769 9.257 8.240 -0.196 -0.365 0.492 285 K N -0.272 120.034 120.400 -0.157 0.000 2.579 285 K HA 0.574 nan 4.320 nan 0.000 0.284 285 K C -2.364 173.943 176.600 -0.489 0.000 0.990 285 K CA -2.668 53.528 56.287 -0.152 0.000 0.880 285 K CB -0.186 32.255 32.500 -0.098 0.000 1.488 285 K HN -0.524 7.824 8.250 -0.273 -0.262 0.425 286 P HA -0.237 nan 4.420 nan 0.000 0.218 286 P C 0.691 177.483 177.300 -0.847 0.000 1.146 286 P CA 2.590 64.983 63.100 -1.178 0.000 0.813 286 P CB -0.417 30.965 31.700 -0.530 0.000 0.778 287 A N -2.501 120.058 122.820 -0.434 0.000 1.978 287 A HA -0.216 nan 4.320 nan 0.000 0.220 287 A C 1.643 179.078 177.584 -0.249 0.000 1.170 287 A CA 2.619 54.500 52.037 -0.260 0.000 0.636 287 A CB -0.952 17.945 19.000 -0.171 0.000 0.810 287 A HN 0.256 8.163 8.150 -0.352 0.031 0.448 288 D N -1.857 118.360 120.400 -0.307 0.000 2.348 288 D HA -0.106 nan 4.640 nan 0.000 0.216 288 D C 2.034 178.336 176.300 0.003 0.000 0.970 288 D CA 2.374 56.272 54.000 -0.170 0.000 0.889 288 D CB -0.705 40.047 40.800 -0.081 0.000 0.912 288 D HN -0.195 7.790 8.370 -0.409 0.139 0.524 289 F N -0.603 119.300 119.950 -0.079 0.000 2.095 289 F HA -0.308 nan 4.527 nan 0.000 0.298 289 F C 2.190 177.957 175.800 -0.056 0.000 1.104 289 F CA 1.840 59.816 58.000 -0.041 0.000 1.232 289 F CB -1.107 37.932 39.000 0.065 0.000 0.987 289 F HN -0.174 7.723 8.300 -0.391 0.169 0.475 290 S N -1.008 114.761 115.700 0.116 0.000 2.368 290 S HA -0.301 nan 4.470 nan 0.000 0.225 290 S C 2.739 177.299 174.600 -0.067 0.000 1.030 290 S CA 3.554 61.768 58.200 0.023 0.000 0.999 290 S CB -0.494 62.704 63.200 -0.003 0.000 0.844 290 S HN -0.093 8.271 8.310 0.090 0.000 0.459 291 T N 5.971 120.407 114.554 -0.196 0.000 2.684 291 T HA -0.213 nan 4.350 nan 0.000 0.267 291 T C 1.840 176.268 174.700 -0.454 0.000 1.036 291 T CA 3.975 65.817 62.100 -0.429 0.000 1.148 291 T CB -0.069 68.322 68.868 -0.795 0.000 0.863 291 T HN -0.316 7.814 8.240 -0.183 0.000 0.436 292 Y N -2.769 117.520 120.300 -0.018 0.000 2.524 292 Y HA 0.144 nan 4.550 nan 0.000 0.266 292 Y C -1.628 174.268 175.900 -0.007 0.000 1.180 292 Y CA -2.461 55.630 58.100 -0.017 0.000 1.244 292 Y CB -0.605 37.786 38.460 -0.114 0.000 1.125 292 Y HN -0.344 7.843 8.280 -0.155 0.000 0.524 293 S N -1.376 114.374 115.700 0.084 0.000 3.608 293 S HA -0.397 nan 4.470 nan 0.000 0.382 293 S C -1.323 173.256 174.600 -0.036 0.000 0.945 293 S CA 1.475 59.694 58.200 0.032 0.000 1.256 293 S CB -1.952 61.274 63.200 0.044 0.000 0.913 293 S HN -0.395 7.759 8.310 0.040 0.180 0.518 294 I N 0.150 120.667 120.570 -0.088 0.000 2.330 294 I HA 0.377 nan 4.170 nan 0.000 0.289 294 I C -0.132 175.712 176.117 -0.455 0.000 1.001 294 I CA -1.657 59.434 61.300 -0.348 0.000 1.193 294 I CB -0.370 37.348 38.000 -0.470 0.000 1.345 294 I HN -0.311 7.795 8.210 0.003 0.107 0.461 295 T N 4.440 118.659 114.554 -0.558 0.000 2.932 295 T HA 0.481 nan 4.350 nan 0.000 0.289 295 T C -2.318 171.910 174.700 -0.786 0.000 1.039 295 T CA -2.159 59.671 62.100 -0.450 0.000 1.024 295 T CB 2.540 71.287 68.868 -0.203 0.000 1.090 295 T HN 0.379 8.289 8.240 -0.550 0.000 0.496 296 W N -0.994 120.226 121.300 -0.133 0.000 2.844 296 W HA 0.606 nan 4.660 nan 0.000 0.340 296 W C -0.923 175.546 176.519 -0.083 0.000 1.093 296 W CA -0.829 56.443 57.345 -0.123 0.000 1.212 296 W CB 2.608 32.007 29.460 -0.102 0.000 1.422 296 W HN 0.191 8.394 8.180 0.038 0.000 0.515 297 T N -2.300 112.334 114.554 0.135 0.000 2.901 297 T HA 0.492 nan 4.350 nan 0.000 0.293 297 T C -1.203 173.438 174.700 -0.099 0.000 1.084 297 T CA -1.989 60.120 62.100 0.017 0.000 1.008 297 T CB 2.964 71.808 68.868 -0.040 0.000 1.170 297 T HN 0.630 9.302 8.240 0.161 -0.336 0.509 298 A N -0.319 122.388 122.820 -0.189 0.000 2.274 298 A HA 0.518 nan 4.320 nan 0.000 0.297 298 A C -1.499 175.702 177.584 -0.639 0.000 1.191 298 A CA -1.112 50.593 52.037 -0.552 0.000 0.889 298 A CB 1.387 20.306 19.000 -0.135 0.000 1.294 298 A HN 0.264 8.358 8.150 -0.094 0.000 0.506 299 D N -4.525 115.379 120.400 -0.827 0.000 2.581 299 D HA 0.071 nan 4.640 nan 0.000 0.232 299 D C 0.551 176.833 176.300 -0.030 0.000 1.143 299 D CA -1.378 52.435 54.000 -0.312 0.000 0.881 299 D CB 3.642 44.281 40.800 -0.268 0.000 1.500 299 D HN -0.102 7.607 8.370 -1.101 0.000 0.458 300 T N -3.242 111.348 114.554 0.060 0.000 2.915 300 T HA -0.132 nan 4.350 nan 0.000 0.269 300 T C 0.523 175.310 174.700 0.145 0.000 1.071 300 T CA 0.938 63.095 62.100 0.095 0.000 1.132 300 T CB -0.095 68.818 68.868 0.074 0.000 0.878 300 T HN 0.026 8.307 8.240 0.068 0.000 0.479 301 K N 1.621 122.137 120.400 0.194 0.000 2.185 301 K HA 0.437 nan 4.320 nan 0.000 0.240 301 K C -2.965 173.837 176.600 0.337 0.000 0.983 301 K CA -2.788 53.630 56.287 0.218 0.000 0.873 301 K CB 0.864 33.486 32.500 0.204 0.000 1.118 301 K HN -0.673 7.939 8.250 0.194 -0.245 0.441 302 P HA -0.103 nan 4.420 nan 0.000 0.264 302 P C -2.214 175.344 177.300 0.429 0.000 1.183 302 P CA 0.824 64.094 63.100 0.283 0.000 0.763 302 P CB 0.321 32.202 31.700 0.303 0.000 0.807 303 Y N -5.791 114.552 120.300 0.070 0.000 2.670 303 Y HA 0.590 nan 4.550 nan 0.000 0.334 303 Y C -2.224 173.428 175.900 -0.413 0.000 1.185 303 Y CA -2.303 55.764 58.100 -0.054 0.000 1.053 303 Y CB 2.660 41.111 38.460 -0.015 0.000 1.298 303 Y HN -0.557 7.384 8.280 -0.566 0.000 0.459 304 V N 1.772 121.467 119.914 -0.366 0.000 2.623 304 V HA 0.222 nan 4.120 nan 0.000 0.304 304 V C -1.742 174.418 176.094 0.110 0.000 1.054 304 V CA -0.505 61.576 62.300 -0.365 0.000 0.882 304 V CB 2.549 34.025 31.823 -0.579 0.000 1.002 304 V HN 0.326 8.494 8.190 -0.037 0.000 0.424 305 N N 5.140 123.884 118.700 0.074 0.000 2.430 305 N HA 0.494 nan 4.740 nan 0.000 0.298 305 N C -0.647 174.803 175.510 -0.100 0.000 1.130 305 N CA -1.238 51.821 53.050 0.015 0.000 0.894 305 N CB 2.706 41.096 38.487 -0.161 0.000 1.209 305 N HN 0.227 8.562 8.380 -0.075 0.000 0.503 306 A N 1.046 123.687 122.820 -0.298 0.000 2.929 306 A HA 0.249 nan 4.320 nan 0.000 0.279 306 A C 0.083 177.436 177.584 -0.385 0.000 1.418 306 A CA -1.159 50.784 52.037 -0.156 0.000 1.035 306 A CB -0.871 17.841 19.000 -0.481 0.000 1.047 306 A HN 0.027 7.975 8.150 -0.337 0.000 0.609 307 D N -1.617 118.300 120.400 -0.805 0.000 2.350 307 D HA -0.189 nan 4.640 nan 0.000 0.216 307 D C 0.680 176.997 176.300 0.028 0.000 0.968 307 D CA 2.096 55.645 54.000 -0.752 0.000 0.894 307 D CB -0.940 39.267 40.800 -0.987 0.000 0.909 307 D HN -0.328 7.508 8.370 -0.711 0.107 0.520 308 S N -2.198 113.522 115.700 0.033 0.000 2.548 308 S HA -0.007 nan 4.470 nan 0.000 0.215 308 S C 0.233 174.969 174.600 0.227 0.000 0.976 308 S CA 0.171 58.423 58.200 0.087 0.000 0.908 308 S CB 0.632 63.841 63.200 0.015 0.000 0.781 308 S HN -0.338 7.898 8.310 -0.042 0.049 0.519 309 W N 1.014 122.371 121.300 0.096 0.000 6.486 309 W HA -0.291 nan 4.660 nan 0.000 0.411 309 W C -1.743 174.837 176.519 0.102 0.000 1.595 309 W CA 0.677 58.100 57.345 0.130 0.000 1.075 309 W CB -1.437 28.112 29.460 0.148 0.000 2.798 309 W HN -0.356 7.820 8.180 0.336 0.205 1.534 310 T N -5.157 109.410 114.554 0.022 0.000 2.907 310 T HA 0.312 nan 4.350 nan 0.000 0.292 310 T C -1.381 173.323 174.700 0.008 0.000 1.043 310 T CA -2.255 59.849 62.100 0.007 0.000 1.003 310 T CB 3.372 72.248 68.868 0.013 0.000 1.084 310 T HN -0.628 7.652 8.240 0.067 0.000 0.483 311 S N 1.830 117.524 115.700 -0.010 0.000 2.549 311 S HA 0.088 nan 4.470 nan 0.000 0.283 311 S C 0.633 175.153 174.600 -0.134 0.000 1.320 311 S CA 0.980 59.170 58.200 -0.016 0.000 1.058 311 S CB 0.761 63.959 63.200 -0.003 0.000 0.882 311 S HN 0.276 8.580 8.310 -0.010 0.000 0.498 312 T N -0.314 114.048 114.554 -0.320 0.000 3.044 312 T HA 0.346 nan 4.350 nan 0.000 0.260 312 T C -0.171 174.356 174.700 -0.288 0.000 1.019 312 T CA -0.952 60.904 62.100 -0.406 0.000 0.921 312 T CB 0.386 68.781 68.868 -0.789 0.000 1.053 312 T HN 0.420 8.423 8.240 -0.395 0.000 0.533 313 G N 2.193 110.885 108.800 -0.180 0.000 2.578 313 G HA2 0.267 nan 3.960 nan 0.000 0.302 313 G HA3 0.267 nan 3.960 nan 0.000 0.302 313 G C -2.348 172.544 174.900 -0.015 0.000 1.243 313 G CA 0.617 45.660 45.100 -0.094 0.000 0.843 313 G HN -0.675 7.478 8.290 -0.145 0.050 0.486 314 T N -3.704 110.865 114.554 0.025 0.000 2.883 314 T HA 0.429 nan 4.350 nan 0.000 0.284 314 T C -2.140 172.661 174.700 0.169 0.000 1.041 314 T CA -1.743 60.401 62.100 0.073 0.000 1.007 314 T CB 2.601 71.485 68.868 0.028 0.000 1.220 314 T HN -0.024 8.222 8.240 0.010 0.000 0.552 315 F N -0.132 119.820 119.950 0.003 0.000 2.588 315 F HA 0.357 nan 4.527 nan 0.000 0.314 315 F C -2.138 173.663 175.800 0.001 0.000 1.134 315 F CA -2.575 55.433 58.000 0.013 0.000 0.961 315 F CB 2.045 41.055 39.000 0.017 0.000 1.239 315 F HN -0.106 8.304 8.300 0.183 0.000 0.448 316 P HA 0.023 nan 4.420 nan 0.000 0.272 316 P C -1.564 175.733 177.300 -0.005 0.000 1.254 316 P CA -0.478 62.520 63.100 -0.171 0.000 0.795 316 P CB 0.383 31.922 31.700 -0.268 0.000 1.022 317 T N 1.133 115.689 114.554 0.003 0.000 2.867 317 T HA -0.052 nan 4.350 nan 0.000 0.297 317 T C 0.346 175.058 174.700 0.019 0.000 0.989 317 T CA 0.235 62.349 62.100 0.024 0.000 1.159 317 T CB 0.125 68.996 68.868 0.006 0.000 0.928 317 T HN -0.190 8.039 8.240 -0.018 0.000 0.538 318 V N 5.882 125.785 119.914 -0.018 0.000 2.409 318 V HA -0.122 nan 4.120 nan 0.000 0.270 318 V C 0.315 176.262 176.094 -0.245 0.000 1.019 318 V CA 0.736 62.907 62.300 -0.215 0.000 1.066 318 V CB -1.253 30.310 31.823 -0.434 0.000 1.021 318 V HN 0.465 8.656 8.190 0.003 0.000 0.476 319 A N 9.079 131.815 122.820 -0.140 0.000 1.873 319 A HA -0.256 nan 4.320 nan 0.000 0.218 319 A C -0.687 176.895 177.584 -0.003 0.000 1.193 319 A CA 2.294 54.331 52.037 0.001 0.000 0.629 319 A CB -0.168 18.939 19.000 0.179 0.000 0.826 319 A HN 0.482 8.617 8.150 -0.025 0.000 0.447 320 Y N -4.053 116.259 120.300 0.020 0.000 2.258 320 Y HA 0.033 nan 4.550 nan 0.000 0.345 320 Y C -0.646 175.324 175.900 0.117 0.000 1.303 320 Y CA -2.594 55.525 58.100 0.032 0.000 1.537 320 Y CB 0.368 38.806 38.460 -0.036 0.000 1.383 320 Y HN -0.781 7.282 8.280 -0.360 0.000 0.606 321 N N 1.354 120.254 118.700 0.333 0.000 2.424 321 N HA 0.132 nan 4.740 nan 0.000 0.271 321 N C -1.798 173.923 175.510 0.352 0.000 0.985 321 N CA -0.111 53.079 53.050 0.233 0.000 0.921 321 N CB 1.542 40.096 38.487 0.112 0.000 1.149 321 N HN 0.294 8.876 8.380 0.337 0.000 0.492 322 Y N -0.179 120.143 120.300 0.036 0.000 2.625 322 Y HA 0.353 nan 4.550 nan 0.000 0.338 322 Y C -1.839 174.021 175.900 -0.066 0.000 1.123 322 Y CA -2.338 55.760 58.100 -0.002 0.000 1.046 322 Y CB 1.532 39.943 38.460 -0.082 0.000 1.299 322 Y HN 0.004 8.287 8.280 0.005 0.000 0.464 323 S N 1.837 117.483 115.700 -0.090 0.000 2.524 323 S HA 0.309 nan 4.470 nan 0.000 0.227 323 S C -1.937 172.664 174.600 0.002 0.000 1.304 323 S CA -2.315 55.789 58.200 -0.160 0.000 1.185 323 S CB 0.605 63.771 63.200 -0.057 0.000 1.104 323 S HN 0.179 8.569 8.310 0.132 0.000 0.475 324 P HA 0.108 nan 4.420 nan 0.000 0.271 324 P C -1.395 175.966 177.300 0.102 0.000 1.216 324 P CA -0.571 62.603 63.100 0.123 0.000 0.776 324 P CB 0.664 32.425 31.700 0.102 0.000 0.881 325 V N 1.961 121.963 119.914 0.147 0.000 3.262 325 V HA 0.151 nan 4.120 nan 0.000 0.313 325 V C -0.631 175.514 176.094 0.086 0.000 1.070 325 V CA -2.351 60.009 62.300 0.100 0.000 1.049 325 V CB 1.757 33.648 31.823 0.113 0.000 1.157 325 V HN 0.368 9.072 8.190 0.202 -0.392 0.454 326 S N 0.302 116.046 115.700 0.072 0.000 2.603 326 S HA 0.078 nan 4.470 nan 0.000 0.268 326 S C 0.646 175.312 174.600 0.111 0.000 1.317 326 S CA -0.227 58.028 58.200 0.091 0.000 1.012 326 S CB 2.671 65.922 63.200 0.085 0.000 0.926 326 S HN -0.058 8.287 8.310 0.058 0.000 0.539 327 A N 1.464 124.382 122.820 0.164 0.000 1.940 327 A HA -0.362 nan 4.320 nan 0.000 0.219 327 A C 1.999 179.781 177.584 0.330 0.000 1.176 327 A CA 3.414 55.604 52.037 0.256 0.000 0.631 327 A CB -0.883 18.285 19.000 0.279 0.000 0.814 327 A HN 0.927 9.171 8.150 0.156 0.000 0.446 328 Q N -2.458 117.511 119.800 0.281 0.000 2.084 328 Q HA -0.244 nan 4.340 nan 0.000 0.202 328 Q C 1.959 177.937 176.000 -0.037 0.000 0.978 328 Q CA 2.855 58.756 55.803 0.164 0.000 0.844 328 Q CB -0.483 28.357 28.738 0.169 0.000 0.898 328 Q HN -0.309 8.095 8.270 0.242 0.012 0.426 329 c N 0.494 119.096 118.600 0.003 0.000 2.425 329 c HA -0.237 nan 4.570 nan 0.000 0.277 329 c C 2.006 176.040 174.090 -0.094 0.000 1.280 329 c CA 3.410 59.715 56.329 -0.041 0.000 1.744 329 c CB -1.285 41.220 42.510 -0.009 0.000 1.989 329 c HN -0.266 7.909 8.230 0.053 0.087 0.491 330 V N -0.205 119.660 119.914 -0.081 0.000 2.358 330 V HA -0.358 nan 4.120 nan 0.000 0.246 330 V C 1.767 177.696 176.094 -0.275 0.000 1.047 330 V CA 4.397 66.614 62.300 -0.139 0.000 1.035 330 V CB -0.879 30.878 31.823 -0.109 0.000 0.658 330 V HN 0.012 8.105 8.190 -0.017 0.086 0.452 331 K N 0.499 120.658 120.400 -0.402 0.000 2.097 331 K HA -0.259 nan 4.320 nan 0.000 0.206 331 K C 1.644 177.925 176.600 -0.530 0.000 1.049 331 K CA 2.487 58.322 56.287 -0.755 0.000 0.933 331 K CB -0.579 30.963 32.500 -1.596 0.000 0.717 331 K HN -0.145 7.931 8.250 -0.290 0.000 0.442 332 D N -1.434 118.750 120.400 -0.361 0.000 2.120 332 D HA -0.111 nan 4.640 nan 0.000 0.202 332 D C 1.801 178.000 176.300 -0.168 0.000 0.972 332 D CA 2.634 56.492 54.000 -0.236 0.000 0.837 332 D CB 0.503 41.213 40.800 -0.150 0.000 0.989 332 D HN -0.257 7.823 8.370 -0.323 0.096 0.469 333 K N -2.596 117.728 120.400 -0.126 0.000 2.276 333 K HA 0.141 nan 4.320 nan 0.000 0.198 333 K C 2.037 178.653 176.600 0.027 0.000 1.052 333 K CA -0.237 56.039 56.287 -0.019 0.000 0.984 333 K CB 0.905 33.405 32.500 -0.000 0.000 0.836 333 K HN 0.025 8.077 8.250 -0.148 0.109 0.490 334 L N 1.527 122.690 121.223 -0.100 0.000 2.064 334 L HA -0.249 nan 4.340 nan 0.000 0.216 334 L C -1.379 175.441 176.870 -0.082 0.000 1.077 334 L CA 4.935 59.729 54.840 -0.075 0.000 0.766 334 L CB -2.417 39.519 42.059 -0.205 0.000 0.890 334 L HN -0.053 7.960 8.230 -0.169 0.116 0.435 335 P HA -0.197 nan 4.420 nan 0.000 0.220 335 P C 0.863 178.097 177.300 -0.110 0.000 1.144 335 P CA 2.432 65.344 63.100 -0.313 0.000 0.800 335 P CB -0.630 30.828 31.700 -0.402 0.000 0.772 336 G N -6.546 102.252 108.800 -0.003 0.000 3.088 336 G HA2 -0.047 nan 3.960 nan 0.000 0.217 336 G HA3 -0.047 nan 3.960 nan 0.000 0.217 336 G C -0.081 174.694 174.900 -0.207 0.000 1.159 336 G CA 0.174 45.221 45.100 -0.089 0.000 0.760 336 G HN -0.028 8.262 8.290 0.079 0.047 0.550 337 Y N -1.415 118.907 120.300 0.037 0.000 2.512 337 Y HA 0.112 nan 4.550 nan 0.000 0.268 337 Y C -1.455 174.582 175.900 0.229 0.000 1.102 337 Y CA -0.370 57.812 58.100 0.136 0.000 1.261 337 Y CB 1.847 40.435 38.460 0.213 0.000 1.250 337 Y HN -0.182 8.098 8.280 0.297 0.178 0.506 338 A N -2.356 120.643 122.820 0.299 0.000 2.327 338 A HA 0.414 nan 4.320 nan 0.000 0.283 338 A C -0.641 177.040 177.584 0.162 0.000 1.127 338 A CA -0.108 52.049 52.037 0.200 0.000 0.810 338 A CB 0.527 19.595 19.000 0.114 0.000 1.066 338 A HN -0.596 7.690 8.150 0.227 0.000 0.492 339 G N 2.531 111.440 108.800 0.182 0.000 2.483 339 G HA2 -0.249 nan 3.960 nan 0.000 0.521 339 G HA3 -0.249 nan 3.960 nan 0.000 0.521 339 G C -1.649 173.361 174.900 0.184 0.000 1.278 339 G CA -0.894 44.328 45.100 0.203 0.000 0.965 339 G HN 0.111 8.473 8.290 0.120 0.000 0.504 340 V N -4.952 115.036 119.914 0.123 0.000 2.904 340 V HA 0.440 nan 4.120 nan 0.000 0.305 340 V C 0.999 177.108 176.094 0.026 0.000 1.067 340 V CA -2.548 59.792 62.300 0.066 0.000 1.044 340 V CB 0.030 31.884 31.823 0.052 0.000 1.050 340 V HN 0.402 8.673 8.190 0.135 0.000 0.475 341 G N 2.882 111.673 108.800 -0.016 0.000 2.153 341 G HA2 -0.374 nan 3.960 nan 0.000 0.252 341 G HA3 -0.374 nan 3.960 nan 0.000 0.252 341 G C -0.230 174.627 174.900 -0.072 0.000 0.994 341 G CA 1.270 46.344 45.100 -0.043 0.000 0.698 341 G HN 0.613 9.245 8.290 -0.024 -0.356 0.521 342 K N -0.990 119.357 120.400 -0.088 0.000 2.440 342 K HA 0.176 nan 4.320 nan 0.000 0.206 342 K C -0.323 176.150 176.600 -0.211 0.000 1.025 342 K CA -2.391 53.816 56.287 -0.134 0.000 1.135 342 K CB -0.208 32.254 32.500 -0.062 0.000 0.856 342 K HN -0.282 7.886 8.250 -0.073 0.038 0.502 343 N N -0.725 117.853 118.700 -0.203 0.000 2.710 343 N HA -0.388 nan 4.740 nan 0.000 0.249 343 N C -1.084 174.225 175.510 -0.335 0.000 1.059 343 N CA 1.306 54.225 53.050 -0.218 0.000 0.720 343 N CB -1.488 36.908 38.487 -0.152 0.000 0.983 343 N HN 0.366 8.562 8.380 -0.159 0.088 0.544 344 L N -9.825 111.027 121.223 -0.619 0.000 3.843 344 L HA -0.301 nan 4.340 nan 0.000 0.411 344 L C -0.132 176.314 176.870 -0.707 0.000 1.205 344 L CA 0.328 54.515 54.840 -1.088 0.000 0.945 344 L CB -2.460 39.277 42.059 -0.538 0.000 1.929 344 L HN -0.350 7.515 8.230 -0.579 0.018 0.934 345 A N -1.771 120.790 122.820 -0.433 0.000 2.462 345 A HA 0.044 nan 4.320 nan 0.000 0.243 345 A C -1.172 176.410 177.584 -0.004 0.000 1.076 345 A CA 0.871 52.841 52.037 -0.112 0.000 0.773 345 A CB 1.345 20.286 19.000 -0.098 0.000 1.010 345 A HN -0.292 7.457 8.150 -0.435 0.140 0.493 346 T N -2.163 112.405 114.554 0.022 0.000 2.888 346 T HA 0.301 nan 4.350 nan 0.000 0.284 346 T C -0.827 173.878 174.700 0.009 0.000 1.017 346 T CA -2.437 59.599 62.100 -0.107 0.000 1.022 346 T CB 2.215 71.047 68.868 -0.060 0.000 1.013 346 T HN -0.058 8.218 8.240 0.060 0.000 0.465 347 L N 3.735 124.872 121.223 -0.143 0.000 2.278 347 L HA 0.282 nan 4.340 nan 0.000 0.287 347 L C -0.996 175.806 176.870 -0.113 0.000 1.072 347 L CA -0.687 53.882 54.840 -0.453 0.000 0.819 347 L CB 1.071 42.873 42.059 -0.429 0.000 1.176 347 L HN 0.312 8.609 8.230 0.111 0.000 0.435 348 T N 6.460 120.961 114.554 -0.089 0.000 2.949 348 T HA 0.327 nan 4.350 nan 0.000 0.287 348 T C 1.279 175.980 174.700 0.001 0.000 1.034 348 T CA -1.388 60.714 62.100 0.004 0.000 1.018 348 T CB 2.374 71.257 68.868 0.024 0.000 1.135 348 T HN 0.009 8.166 8.240 -0.139 0.000 0.532 349 S N 2.375 118.089 115.700 0.023 0.000 2.399 349 S HA -0.287 nan 4.470 nan 0.000 0.231 349 S C 2.217 176.826 174.600 0.014 0.000 1.022 349 S CA 4.043 62.254 58.200 0.019 0.000 0.983 349 S CB -0.251 62.962 63.200 0.021 0.000 0.803 349 S HN 0.549 8.879 8.310 0.033 0.000 0.480 350 T N -1.528 113.037 114.554 0.018 0.000 2.977 350 T HA -0.088 nan 4.350 nan 0.000 0.271 350 T C 0.458 175.174 174.700 0.026 0.000 1.105 350 T CA 1.505 63.618 62.100 0.022 0.000 1.116 350 T CB -0.643 68.240 68.868 0.026 0.000 0.878 350 T HN -0.019 8.214 8.240 0.020 0.019 0.509 351 A N -0.246 122.587 122.820 0.021 0.000 2.308 351 A HA 0.107 nan 4.320 nan 0.000 0.217 351 A C -0.174 177.420 177.584 0.017 0.000 1.216 351 A CA -0.311 51.747 52.037 0.036 0.000 0.864 351 A CB 0.724 19.756 19.000 0.052 0.000 0.902 351 A HN -0.137 7.840 8.150 0.007 0.177 0.499 352 c N 0.000 118.603 118.600 0.005 0.000 2.653 352 c HA 0.000 nan 4.570 nan 0.000 0.325 352 c CA 0.000 56.330 56.329 0.001 0.000 1.963 352 c CB 0.000 42.512 42.510 0.003 0.000 2.134 352 c HN 0.000 8.059 8.230 0.008 0.176 0.568