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 1soz_1_C DATA FIRST_RESID 42 DATA SEQUENCE MTPASYNLAV RRAAPAVVNV YNRGLNTNSH NQLEIRTLGS GVIMDQRGYI DATA SEQUENCE ITNKHVINDA DQIIVALQDG RVFEALLVGS DSLTDLAVLK INATGGLPTI DATA SEQUENCE PINARRVPHI GDVVLAIGNP YNLGQTITQG IISATGRIGL NPTGRQNFLQ DATA SEQUENCE TDASINHGNS GGALVNSLGE LMGINTLSFD KSNDGETPEG IGFAIPFQLA DATA SEQUENCE TKIMDKLIRD GRVIRGXXXX XXXXXXXXXX XXXXXXXXXG IVVNXXXXXX DATA SEQUENCE XXXXXXXXXX DLIISVDNKP AXXXXXTMDQ VAEIRPGSVI PXXXXXXXXX DATA SEQUENCE XXLQVTIQEY PA 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 42 M HA 0.000 nan 4.480 nan 0.000 0.227 42 M C 0.000 176.289 176.300 -0.019 0.000 1.140 42 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 42 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 43 T N -1.468 113.071 114.554 -0.025 0.000 2.912 43 T HA 0.864 5.215 4.350 0.000 0.000 0.288 43 T C -2.667 172.010 174.700 -0.038 0.000 1.030 43 T CA -1.662 60.421 62.100 -0.029 0.000 1.020 43 T CB 0.975 69.824 68.868 -0.032 0.000 1.056 43 T HN 0.443 nan 8.240 nan 0.000 0.480 44 P HA 0.418 nan 4.420 nan 0.000 0.265 44 P C -0.367 176.888 177.300 -0.073 0.000 1.193 44 P CA -0.331 62.742 63.100 -0.045 0.000 0.765 44 P CB 0.031 31.710 31.700 -0.035 0.000 0.823 45 A N 2.283 125.051 122.820 -0.087 0.000 2.511 45 A HA 0.459 4.780 4.320 0.000 0.000 0.242 45 A C 0.445 177.898 177.584 -0.218 0.000 1.069 45 A CA 0.461 52.408 52.037 -0.151 0.000 0.763 45 A CB -0.147 18.774 19.000 -0.132 0.000 1.001 45 A HN 0.500 nan 8.150 nan 0.000 0.498 46 S N 0.639 116.128 115.700 -0.353 0.000 2.552 46 S HA 0.549 5.019 4.470 0.000 0.000 0.272 46 S C -1.004 173.282 174.600 -0.522 0.000 1.150 46 S CA -0.498 57.484 58.200 -0.363 0.000 0.849 46 S CB 0.581 63.693 63.200 -0.148 0.000 1.113 46 S HN 0.554 nan 8.310 nan 0.000 0.458 47 Y N 2.657 122.956 120.300 -0.002 0.000 2.636 47 Y HA 0.378 4.928 4.550 0.000 0.000 0.260 47 Y C 2.037 177.935 175.900 -0.004 0.000 1.177 47 Y CA -0.412 57.686 58.100 -0.004 0.000 1.209 47 Y CB 0.008 38.465 38.460 -0.004 0.000 1.166 47 Y HN 0.730 nan 8.280 nan 0.000 0.531 48 N N 1.010 119.749 118.700 0.065 0.000 2.137 48 N HA -0.219 4.521 4.740 0.000 0.000 0.190 48 N C 1.907 177.443 175.510 0.043 0.000 1.017 48 N CA 1.250 54.329 53.050 0.048 0.000 0.859 48 N CB 0.003 38.499 38.487 0.015 0.000 1.002 48 N HN 0.439 nan 8.380 nan 0.000 0.428 49 L N 1.570 122.813 121.223 0.034 0.000 2.012 49 L HA -0.099 4.241 4.340 0.000 0.000 0.210 49 L C 2.414 179.307 176.870 0.039 0.000 1.073 49 L CA 2.098 56.955 54.840 0.028 0.000 0.748 49 L CB -1.051 41.020 42.059 0.020 0.000 0.891 49 L HN 0.200 nan 8.230 nan 0.000 0.431 50 A N -1.487 121.374 122.820 0.069 0.000 2.019 50 A HA -0.112 4.208 4.320 0.000 0.000 0.219 50 A C 2.225 179.830 177.584 0.036 0.000 1.164 50 A CA 1.788 53.856 52.037 0.052 0.000 0.644 50 A CB -0.912 18.133 19.000 0.075 0.000 0.805 50 A HN 0.347 nan 8.150 nan 0.000 0.449 51 V N -0.236 119.708 119.914 0.049 0.000 2.323 51 V HA -0.205 3.915 4.120 0.000 0.000 0.244 51 V C 2.574 178.682 176.094 0.022 0.000 1.041 51 V CA 1.999 64.320 62.300 0.034 0.000 1.025 51 V CB -0.747 31.102 31.823 0.044 0.000 0.656 51 V HN 0.522 nan 8.190 nan 0.000 0.451 52 R N -0.264 120.249 120.500 0.022 0.000 2.096 52 R HA -0.123 4.217 4.340 0.000 0.000 0.235 52 R C 2.537 178.843 176.300 0.010 0.000 1.127 52 R CA 1.445 57.554 56.100 0.015 0.000 0.968 52 R CB -0.314 29.994 30.300 0.013 0.000 0.861 52 R HN 0.421 nan 8.270 nan 0.000 0.440 53 R N -0.244 120.261 120.500 0.008 0.000 2.073 53 R HA -0.030 4.311 4.340 0.000 0.000 0.229 53 R C 2.067 178.364 176.300 -0.004 0.000 1.120 53 R CA 1.515 57.615 56.100 0.001 0.000 0.967 53 R CB -0.003 30.296 30.300 -0.003 0.000 0.862 53 R HN 0.199 nan 8.270 nan 0.000 0.436 54 A N -0.085 122.732 122.820 -0.004 0.000 1.963 54 A HA 0.236 4.556 4.320 0.000 0.000 0.207 54 A C 2.146 179.728 177.584 -0.004 0.000 1.243 54 A CA 0.624 52.655 52.037 -0.010 0.000 0.728 54 A CB -0.361 18.626 19.000 -0.021 0.000 0.895 54 A HN 0.310 nan 8.150 nan 0.000 0.467 55 A N 0.911 123.733 122.820 0.002 0.000 1.958 55 A HA -0.122 4.199 4.320 0.000 0.000 0.221 55 A C 0.054 177.644 177.584 0.010 0.000 1.178 55 A CA 2.243 54.284 52.037 0.006 0.000 0.642 55 A CB -1.808 17.199 19.000 0.012 0.000 0.816 55 A HN 0.430 nan 8.150 nan 0.000 0.453 56 P HA -0.102 nan 4.420 nan 0.000 0.219 56 P C 1.301 178.614 177.300 0.020 0.000 1.146 56 P CA 1.726 64.838 63.100 0.019 0.000 0.808 56 P CB -0.031 31.680 31.700 0.018 0.000 0.779 57 A N -1.422 121.405 122.820 0.012 0.000 2.251 57 A HA 0.119 4.439 4.320 0.000 0.000 0.209 57 A C 0.737 178.325 177.584 0.006 0.000 1.187 57 A CA 0.289 52.332 52.037 0.009 0.000 0.823 57 A CB -0.408 18.593 19.000 0.002 0.000 0.846 57 A HN 0.005 nan 8.150 nan 0.000 0.486 58 V N 1.536 121.452 119.914 0.004 0.000 2.407 58 V HA 0.423 4.543 4.120 0.000 0.000 0.278 58 V C 0.203 176.297 176.094 0.000 0.000 1.037 58 V CA -0.358 61.940 62.300 -0.004 0.000 0.900 58 V CB 1.026 32.843 31.823 -0.010 0.000 0.983 58 V HN 0.354 nan 8.190 nan 0.000 0.459 59 V N 2.694 122.603 119.914 -0.008 0.000 3.019 59 V HA 0.715 4.835 4.120 0.000 0.000 0.317 59 V C -0.308 175.754 176.094 -0.055 0.000 1.094 59 V CA -1.050 61.248 62.300 -0.002 0.000 1.000 59 V CB 2.274 34.112 31.823 0.024 0.000 1.060 59 V HN 0.710 nan 8.190 nan 0.000 0.443 60 N N 1.474 120.136 118.700 -0.064 0.000 2.472 60 N HA 0.567 5.307 4.740 0.000 0.000 0.277 60 N C -0.762 174.514 175.510 -0.391 0.000 1.081 60 N CA -0.182 52.726 53.050 -0.236 0.000 0.973 60 N CB 1.635 40.017 38.487 -0.174 0.000 1.105 60 N HN 0.663 nan 8.380 nan 0.000 0.470 61 V N 3.348 122.944 119.914 -0.530 0.000 2.417 61 V HA 0.369 4.489 4.120 0.000 0.000 0.291 61 V C -1.017 174.718 176.094 -0.598 0.000 1.024 61 V CA -0.657 61.393 62.300 -0.418 0.000 0.861 61 V CB 0.532 32.229 31.823 -0.210 0.000 0.985 61 V HN 0.483 nan 8.190 nan 0.000 0.436 62 Y N 2.916 123.216 120.300 0.000 0.000 2.328 62 Y HA 0.370 4.920 4.550 -0.000 0.000 0.333 62 Y C 0.467 176.369 175.900 0.003 0.000 0.958 62 Y CA -0.582 57.520 58.100 0.004 0.000 1.167 62 Y CB 1.176 39.642 38.460 0.009 0.000 1.151 62 Y HN 0.673 nan 8.280 nan 0.000 0.470 63 N N 4.475 123.244 118.700 0.116 0.000 2.469 63 N HA 0.249 4.989 4.740 0.000 0.000 0.239 63 N C -0.917 174.641 175.510 0.079 0.000 1.053 63 N CA -0.628 52.465 53.050 0.072 0.000 0.937 63 N CB 0.381 38.890 38.487 0.037 0.000 1.163 63 N HN 0.615 nan 8.380 nan 0.000 0.509 64 R N 2.405 122.945 120.500 0.067 0.000 2.312 64 R HA 0.402 4.743 4.340 0.000 0.000 0.311 64 R C 0.169 176.483 176.300 0.023 0.000 1.004 64 R CA -0.749 55.377 56.100 0.043 0.000 0.902 64 R CB 1.767 32.085 30.300 0.029 0.000 1.073 64 R HN 0.469 nan 8.270 nan 0.000 0.457 65 G N 2.166 110.976 108.800 0.016 0.000 2.685 65 G HA2 0.570 4.530 3.960 0.000 0.000 0.298 65 G HA3 0.570 4.530 3.960 0.000 0.000 0.298 65 G C -0.821 174.073 174.900 -0.009 0.000 1.277 65 G CA -0.921 44.184 45.100 0.007 0.000 0.986 65 G HN 0.315 nan 8.290 nan 0.000 0.487 66 L N 1.453 122.669 121.223 -0.012 0.000 2.292 66 L HA 0.402 4.742 4.340 0.000 0.000 0.284 66 L C 0.390 177.257 176.870 -0.006 0.000 1.065 66 L CA -0.795 54.028 54.840 -0.027 0.000 0.806 66 L CB 1.254 43.299 42.059 -0.023 0.000 1.175 66 L HN 0.594 nan 8.230 nan 0.000 0.431 67 N N 0.498 119.195 118.700 -0.006 0.000 2.577 67 N HA 0.321 5.061 4.740 0.000 0.000 0.285 67 N C -0.454 175.076 175.510 0.034 0.000 1.309 67 N CA -0.441 52.617 53.050 0.014 0.000 0.798 67 N CB 2.422 40.915 38.487 0.010 0.000 1.463 67 N HN 0.527 nan 8.380 nan 0.000 0.518 68 T N -0.757 113.818 114.554 0.035 0.000 3.221 68 T HA 0.304 4.654 4.350 0.000 0.000 0.246 68 T C 0.095 174.817 174.700 0.036 0.000 0.952 68 T CA -0.480 61.646 62.100 0.043 0.000 0.994 68 T CB -0.839 68.049 68.868 0.034 0.000 1.127 68 T HN 0.434 nan 8.240 nan 0.000 0.549 69 N N 1.035 119.757 118.700 0.037 0.000 2.325 69 N HA 0.145 4.885 4.740 0.000 0.000 0.182 69 N C 1.342 176.875 175.510 0.037 0.000 1.088 69 N CA 0.707 53.775 53.050 0.030 0.000 0.879 69 N CB 0.536 39.036 38.487 0.023 0.000 0.983 69 N HN 0.685 nan 8.380 nan 0.000 0.471 70 S N -3.420 112.315 115.700 0.058 0.000 5.633 70 S HA -0.022 4.448 4.470 0.000 0.000 0.090 70 S C 0.165 174.853 174.600 0.147 0.000 1.112 70 S CA -0.137 58.106 58.200 0.071 0.000 1.357 70 S CB -0.003 63.233 63.200 0.060 0.000 1.491 70 S HN 0.187 nan 8.310 nan 0.000 0.443 71 H N 1.371 120.442 119.070 0.003 0.000 3.940 71 H HA 0.292 4.848 4.556 0.000 0.000 0.276 71 H C -1.307 174.023 175.328 0.003 0.000 1.001 71 H CA -0.389 55.661 56.048 0.003 0.000 1.090 71 H CB -1.024 28.739 29.762 0.002 0.000 3.607 71 H HN 0.419 nan 8.280 nan 0.000 0.746 72 N N 2.231 120.936 118.700 0.010 0.000 2.418 72 N HA 0.041 4.781 4.740 0.000 0.000 0.277 72 N C 0.901 176.360 175.510 -0.086 0.000 1.317 72 N CA 0.635 53.662 53.050 -0.039 0.000 0.922 72 N CB 0.522 39.005 38.487 -0.006 0.000 1.194 72 N HN 0.634 nan 8.380 nan 0.000 0.485 73 Q N 0.838 120.557 119.800 -0.136 0.000 2.171 73 Q HA 0.170 4.510 4.340 0.000 0.000 0.218 73 Q C -0.301 175.654 176.000 -0.075 0.000 0.822 73 Q CA -0.023 55.704 55.803 -0.127 0.000 0.987 73 Q CB 0.101 28.710 28.738 -0.215 0.000 1.144 73 Q HN 0.413 nan 8.270 nan 0.000 0.494 74 L N -1.811 119.377 121.223 -0.059 0.000 3.202 74 L HA 0.486 4.826 4.340 0.000 0.000 0.278 74 L C 0.182 177.035 176.870 -0.028 0.000 1.268 74 L CA -0.314 54.501 54.840 -0.042 0.000 1.034 74 L CB -0.365 41.665 42.059 -0.047 0.000 1.407 74 L HN 0.083 nan 8.230 nan 0.000 0.581 75 E N 1.104 121.294 120.200 -0.017 0.000 2.283 75 E HA 0.578 4.928 4.350 0.000 0.000 0.278 75 E C 0.103 176.714 176.600 0.018 0.000 1.027 75 E CA -0.661 55.739 56.400 -0.001 0.000 0.843 75 E CB 1.159 30.861 29.700 0.003 0.000 1.062 75 E HN 0.229 nan 8.360 nan 0.000 0.401 76 I N 1.829 122.419 120.570 0.034 0.000 2.754 76 I HA 0.185 4.355 4.170 0.000 0.000 0.285 76 I C 1.428 177.585 176.117 0.067 0.000 1.166 76 I CA 0.390 61.734 61.300 0.073 0.000 1.417 76 I CB 0.930 38.996 38.000 0.111 0.000 1.382 76 I HN 0.773 nan 8.210 nan 0.000 0.588 77 R N 1.980 122.526 120.500 0.076 0.000 2.167 77 R HA 0.195 4.535 4.340 0.000 0.000 0.195 77 R C -0.068 176.284 176.300 0.086 0.000 1.027 77 R CA 0.603 56.742 56.100 0.064 0.000 1.114 77 R CB 0.429 30.761 30.300 0.053 0.000 1.075 77 R HN 0.765 nan 8.270 nan 0.000 0.538 78 T N 0.453 115.069 114.554 0.103 0.000 2.754 78 T HA 0.588 4.938 4.350 0.000 0.000 0.296 78 T C -1.519 173.245 174.700 0.107 0.000 1.205 78 T CA -0.855 61.328 62.100 0.137 0.000 1.009 78 T CB 1.918 70.863 68.868 0.128 0.000 1.368 78 T HN 0.061 nan 8.240 nan 0.000 0.509 79 L N -2.303 118.959 121.223 0.064 0.000 2.568 79 L HA 1.056 5.396 4.340 0.000 0.000 0.257 79 L C -0.192 176.558 176.870 -0.199 0.000 1.024 79 L CA -0.560 54.241 54.840 -0.064 0.000 0.854 79 L CB 1.373 43.442 42.059 0.016 0.000 1.460 79 L HN 1.110 nan 8.230 nan 0.000 0.409 80 G N -0.697 107.932 108.800 -0.285 0.000 2.510 80 G HA2 0.699 4.659 3.960 0.000 0.000 0.277 80 G HA3 0.699 4.659 3.960 0.000 0.000 0.277 80 G C -1.621 173.125 174.900 -0.258 0.000 1.223 80 G CA -0.093 44.844 45.100 -0.272 0.000 0.887 80 G HN 0.791 nan 8.290 nan 0.000 0.485 81 S N -1.803 113.781 115.700 -0.193 0.000 2.671 81 S HA 0.931 5.401 4.470 0.000 0.000 0.299 81 S C -0.128 174.404 174.600 -0.114 0.000 1.116 81 S CA -0.047 58.064 58.200 -0.148 0.000 0.912 81 S CB 1.852 64.987 63.200 -0.108 0.000 1.130 81 S HN 1.629 nan 8.310 nan 0.000 0.501 82 G N -0.277 108.475 108.800 -0.080 0.000 2.692 82 G HA2 0.605 4.565 3.960 0.000 0.000 0.291 82 G HA3 0.605 4.565 3.960 0.000 0.000 0.291 82 G C -1.992 172.891 174.900 -0.029 0.000 1.423 82 G CA -0.540 44.529 45.100 -0.053 0.000 0.843 82 G HN 0.630 nan 8.290 nan 0.000 0.486 83 V N 1.336 121.241 119.914 -0.014 0.000 2.407 83 V HA 0.351 4.471 4.120 0.000 0.000 0.291 83 V C 0.227 176.324 176.094 0.005 0.000 1.018 83 V CA -0.608 61.690 62.300 -0.004 0.000 0.842 83 V CB 1.432 33.257 31.823 0.002 0.000 0.996 83 V HN 0.660 nan 8.190 nan 0.000 0.426 84 I N 6.136 126.708 120.570 0.002 0.000 2.576 84 I HA 0.014 4.184 4.170 0.000 0.000 0.288 84 I C 1.336 177.463 176.117 0.017 0.000 1.126 84 I CA 0.093 61.395 61.300 0.003 0.000 1.362 84 I CB 0.708 38.703 38.000 -0.008 0.000 1.419 84 I HN 0.637 nan 8.210 nan 0.000 0.533 85 M N 4.073 123.697 119.600 0.040 0.000 2.388 85 M HA 0.040 4.520 4.480 0.000 0.000 0.265 85 M C 0.289 176.619 176.300 0.049 0.000 1.088 85 M CA 1.033 56.361 55.300 0.047 0.000 1.134 85 M CB -1.218 31.418 32.600 0.061 0.000 1.384 85 M HN 0.692 nan 8.290 nan 0.000 0.447 86 D N -2.680 117.756 120.400 0.060 0.000 2.713 86 D HA 0.100 4.740 4.640 0.000 0.000 0.306 86 D C 0.133 176.449 176.300 0.027 0.000 1.299 86 D CA -0.550 53.481 54.000 0.052 0.000 0.823 86 D CB 0.499 41.347 40.800 0.080 0.000 1.353 86 D HN -0.243 nan 8.370 nan 0.000 0.447 87 Q N -0.582 119.230 119.800 0.020 0.000 2.437 87 Q HA 0.040 4.380 4.340 0.000 0.000 0.210 87 Q C 1.327 177.311 176.000 -0.027 0.000 0.972 87 Q CA 0.767 56.566 55.803 -0.006 0.000 0.903 87 Q CB -0.046 28.693 28.738 0.001 0.000 0.967 87 Q HN 0.453 nan 8.270 nan 0.000 0.486 88 R N -1.004 119.498 120.500 0.003 0.000 2.276 88 R HA 0.032 4.372 4.340 0.000 0.000 0.203 88 R C 1.162 177.312 176.300 -0.252 0.000 1.017 88 R CA 0.666 56.736 56.100 -0.051 0.000 1.010 88 R CB 0.303 30.674 30.300 0.118 0.000 0.900 88 R HN 0.311 nan 8.270 nan 0.000 0.469 89 G N -0.271 108.399 108.800 -0.216 0.000 2.163 89 G HA2 -0.270 3.690 3.960 0.000 0.000 0.213 89 G HA3 -0.270 3.690 3.960 0.000 0.000 0.213 89 G C -0.237 174.454 174.900 -0.349 0.000 0.991 89 G CA -0.533 44.375 45.100 -0.320 0.000 0.653 89 G HN 0.258 nan 8.290 nan 0.000 0.518 90 Y N -0.018 120.241 120.300 -0.069 0.000 2.346 90 Y HA 0.618 5.168 4.550 0.000 0.000 0.330 90 Y C 1.163 177.032 175.900 -0.051 0.000 1.178 90 Y CA -0.080 57.987 58.100 -0.055 0.000 1.331 90 Y CB 0.729 39.166 38.460 -0.039 0.000 1.253 90 Y HN 0.134 nan 8.280 nan 0.000 0.529 91 I N 4.315 124.950 120.570 0.108 0.000 2.569 91 I HA 0.335 4.505 4.170 0.000 0.000 0.290 91 I C -0.760 175.380 176.117 0.040 0.000 1.088 91 I CA -0.565 60.761 61.300 0.043 0.000 1.047 91 I CB 1.779 39.776 38.000 -0.004 0.000 1.237 91 I HN 0.435 nan 8.210 nan 0.000 0.421 92 I N 4.156 124.740 120.570 0.023 0.000 2.566 92 I HA 0.575 4.745 4.170 0.000 0.000 0.303 92 I C 0.231 176.339 176.117 -0.014 0.000 0.983 92 I CA -0.113 61.191 61.300 0.008 0.000 1.235 92 I CB 1.993 40.000 38.000 0.011 0.000 1.386 92 I HN 0.570 nan 8.210 nan 0.000 0.494 93 T N 3.164 117.700 114.554 -0.029 0.000 2.700 93 T HA 0.232 4.582 4.350 0.000 0.000 0.307 93 T C -1.292 173.364 174.700 -0.073 0.000 1.580 93 T CA -0.766 61.299 62.100 -0.059 0.000 0.992 93 T CB 1.053 69.872 68.868 -0.082 0.000 1.577 93 T HN 0.669 nan 8.240 nan 0.000 0.496 94 N N 1.464 120.085 118.700 -0.131 0.000 2.530 94 N HA 0.264 5.004 4.740 0.000 0.000 0.273 94 N C 1.125 176.520 175.510 -0.192 0.000 1.173 94 N CA -0.542 52.410 53.050 -0.163 0.000 0.967 94 N CB 1.191 39.488 38.487 -0.316 0.000 1.109 94 N HN 0.534 nan 8.380 nan 0.000 0.453 95 K N 1.675 122.023 120.400 -0.086 0.000 2.002 95 K HA -0.222 4.098 4.320 0.000 0.000 0.209 95 K C 1.921 178.485 176.600 -0.061 0.000 1.048 95 K CA 1.289 57.547 56.287 -0.048 0.000 0.930 95 K CB -0.156 32.349 32.500 0.009 0.000 0.714 95 K HN 0.709 nan 8.250 nan 0.000 0.438 96 H N -0.531 118.538 119.070 -0.002 0.000 2.539 96 H HA -0.066 4.490 4.556 0.000 0.000 0.292 96 H C 1.512 176.839 175.328 -0.001 0.000 1.069 96 H CA 1.163 57.212 56.048 0.001 0.000 1.244 96 H CB -0.256 29.509 29.762 0.006 0.000 1.365 96 H HN 0.080 nan 8.280 nan 0.000 0.575 97 V N 1.584 121.261 119.914 -0.395 0.000 3.235 97 V HA -0.105 4.015 4.120 0.000 0.000 0.259 97 V C 1.924 177.954 176.094 -0.107 0.000 1.133 97 V CA 1.196 63.344 62.300 -0.254 0.000 1.128 97 V CB -0.180 31.444 31.823 -0.331 0.000 0.757 97 V HN 0.522 nan 8.190 nan 0.000 0.469 98 I N -3.360 117.161 120.570 -0.082 0.000 4.240 98 I HA 0.369 4.539 4.170 0.000 0.000 0.331 98 I C 0.432 176.543 176.117 -0.009 0.000 1.381 98 I CA -1.140 60.139 61.300 -0.035 0.000 1.136 98 I CB -1.102 36.876 38.000 -0.037 0.000 1.137 98 I HN -0.026 nan 8.210 nan 0.000 0.411 99 N N 2.826 121.526 118.700 -0.000 0.000 2.345 99 N HA -0.054 4.686 4.740 0.000 0.000 0.243 99 N C 0.118 175.639 175.510 0.019 0.000 1.246 99 N CA 1.191 54.251 53.050 0.016 0.000 0.863 99 N CB -0.010 38.498 38.487 0.035 0.000 1.096 99 N HN 0.205 nan 8.380 nan 0.000 0.446 100 D N -1.261 119.149 120.400 0.017 0.000 2.733 100 D HA -0.237 4.403 4.640 0.000 0.000 0.232 100 D C -0.763 175.547 176.300 0.017 0.000 1.161 100 D CA 0.979 54.989 54.000 0.017 0.000 0.653 100 D CB -1.232 39.580 40.800 0.020 0.000 1.052 100 D HN 0.521 nan 8.370 nan 0.000 0.424 101 A N 0.133 122.962 122.820 0.015 0.000 2.303 101 A HA 0.416 4.736 4.320 0.000 0.000 0.317 101 A C 0.977 178.570 177.584 0.014 0.000 1.149 101 A CA -0.569 51.478 52.037 0.017 0.000 0.822 101 A CB 1.004 20.015 19.000 0.019 0.000 1.131 101 A HN -0.071 nan 8.150 nan 0.000 0.493 102 D N -0.228 120.179 120.400 0.013 0.000 2.355 102 D HA 0.070 4.710 4.640 0.000 0.000 0.206 102 D C 0.356 176.662 176.300 0.010 0.000 1.010 102 D CA 0.904 54.908 54.000 0.008 0.000 0.875 102 D CB 0.534 41.334 40.800 -0.000 0.000 0.966 102 D HN 0.657 nan 8.370 nan 0.000 0.512 103 Q N 0.507 120.317 119.800 0.017 0.000 2.327 103 Q HA 0.399 4.739 4.340 0.000 0.000 0.265 103 Q C -1.915 174.110 176.000 0.041 0.000 0.993 103 Q CA -0.417 55.400 55.803 0.024 0.000 0.885 103 Q CB 1.856 30.604 28.738 0.017 0.000 1.379 103 Q HN -0.066 nan 8.270 nan 0.000 0.408 104 I N 4.740 125.339 120.570 0.047 0.000 2.355 104 I HA 0.405 4.575 4.170 0.000 0.000 0.288 104 I C -0.414 175.760 176.117 0.094 0.000 0.999 104 I CA -0.791 60.547 61.300 0.064 0.000 1.163 104 I CB 1.255 39.278 38.000 0.038 0.000 1.316 104 I HN 0.488 nan 8.210 nan 0.000 0.454 105 I N 6.826 127.489 120.570 0.154 0.000 2.460 105 I HA 0.466 4.636 4.170 0.000 0.000 0.298 105 I C -0.083 176.184 176.117 0.250 0.000 0.989 105 I CA -0.842 60.579 61.300 0.201 0.000 1.173 105 I CB 1.986 40.108 38.000 0.203 0.000 1.338 105 I HN 0.150 nan 8.210 nan 0.000 0.456 106 V N 4.591 124.642 119.914 0.228 0.000 2.483 106 V HA 0.707 4.827 4.120 0.000 0.000 0.297 106 V C 0.027 176.271 176.094 0.249 0.000 1.027 106 V CA -0.595 61.820 62.300 0.192 0.000 0.855 106 V CB 1.770 33.684 31.823 0.152 0.000 0.995 106 V HN 0.904 nan 8.190 nan 0.000 0.424 107 A N 6.161 129.117 122.820 0.226 0.000 2.337 107 A HA 0.912 5.232 4.320 0.000 0.000 0.329 107 A C -0.905 176.767 177.584 0.146 0.000 1.146 107 A CA -0.582 51.576 52.037 0.202 0.000 0.800 107 A CB 1.082 20.244 19.000 0.270 0.000 1.220 107 A HN 0.736 nan 8.150 nan 0.000 0.472 108 L N 1.599 122.901 121.223 0.132 0.000 2.334 108 L HA 0.319 4.659 4.340 0.000 0.000 0.272 108 L C 0.705 177.618 176.870 0.071 0.000 1.020 108 L CA -0.822 54.084 54.840 0.110 0.000 0.812 108 L CB 1.584 43.733 42.059 0.150 0.000 1.264 108 L HN 0.781 nan 8.230 nan 0.000 0.439 109 Q N 1.029 120.863 119.800 0.057 0.000 2.500 109 Q HA -0.132 4.208 4.340 0.000 0.000 0.213 109 Q C 0.941 176.962 176.000 0.035 0.000 0.974 109 Q CA 0.905 56.734 55.803 0.042 0.000 0.918 109 Q CB -0.289 28.470 28.738 0.035 0.000 0.980 109 Q HN 0.772 nan 8.270 nan 0.000 0.505 110 D N -1.660 118.763 120.400 0.039 0.000 2.348 110 D HA 0.110 4.751 4.640 0.000 0.000 0.211 110 D C 1.263 177.571 176.300 0.013 0.000 0.998 110 D CA 0.924 54.941 54.000 0.028 0.000 0.873 110 D CB 0.323 41.146 40.800 0.038 0.000 0.925 110 D HN 0.175 nan 8.370 nan 0.000 0.524 111 G N -0.094 108.711 108.800 0.009 0.000 2.491 111 G HA2 -0.251 3.709 3.960 0.000 0.000 0.203 111 G HA3 -0.251 3.709 3.960 0.000 0.000 0.203 111 G C 0.317 175.182 174.900 -0.059 0.000 1.052 111 G CA -0.333 44.757 45.100 -0.018 0.000 0.675 111 G HN 0.319 nan 8.290 nan 0.000 0.504 112 R N 0.415 120.866 120.500 -0.082 0.000 2.697 112 R HA 0.406 4.746 4.340 0.000 0.000 0.265 112 R C -0.266 175.862 176.300 -0.288 0.000 1.009 112 R CA 0.792 56.744 56.100 -0.246 0.000 1.099 112 R CB 0.772 30.928 30.300 -0.240 0.000 0.965 112 R HN 0.217 nan 8.270 nan 0.000 0.428 113 V N 3.426 123.024 119.914 -0.527 0.000 2.876 113 V HA 0.585 4.705 4.120 0.000 0.000 0.312 113 V C -0.883 174.867 176.094 -0.573 0.000 1.085 113 V CA -0.750 61.358 62.300 -0.319 0.000 0.945 113 V CB 1.835 33.566 31.823 -0.155 0.000 1.017 113 V HN 0.550 nan 8.190 nan 0.000 0.428 114 F N 0.348 120.310 119.950 0.019 0.000 2.619 114 F HA 0.464 4.991 4.527 0.000 0.000 0.308 114 F C -0.059 175.748 175.800 0.012 0.000 1.097 114 F CA -0.676 57.328 58.000 0.007 0.000 0.953 114 F CB 1.876 40.874 39.000 -0.003 0.000 1.287 114 F HN 0.494 nan 8.300 nan 0.000 0.446 115 E N 1.624 121.951 120.200 0.211 0.000 2.289 115 E HA 0.624 4.974 4.350 0.000 0.000 0.278 115 E C -0.970 175.692 176.600 0.103 0.000 1.032 115 E CA -0.385 56.085 56.400 0.117 0.000 0.854 115 E CB 1.031 30.776 29.700 0.076 0.000 1.046 115 E HN 0.702 nan 8.360 nan 0.000 0.409 116 A N 4.304 127.166 122.820 0.071 0.000 2.325 116 A HA 0.472 4.792 4.320 0.000 0.000 0.333 116 A C -1.161 176.429 177.584 0.010 0.000 1.155 116 A CA -0.766 51.289 52.037 0.029 0.000 0.814 116 A CB 0.972 19.989 19.000 0.029 0.000 1.206 116 A HN 0.598 nan 8.150 nan 0.000 0.482 117 L N 2.579 123.794 121.223 -0.014 0.000 2.264 117 L HA 0.560 4.900 4.340 0.000 0.000 0.289 117 L C -0.540 176.331 176.870 0.002 0.000 1.044 117 L CA -0.563 54.272 54.840 -0.008 0.000 0.807 117 L CB 1.133 43.178 42.059 -0.023 0.000 1.192 117 L HN 0.634 nan 8.230 nan 0.000 0.425 118 L N 6.342 127.571 121.223 0.009 0.000 2.407 118 L HA 0.203 4.543 4.340 0.000 0.000 0.282 118 L C 0.872 177.756 176.870 0.024 0.000 1.110 118 L CA 0.571 55.420 54.840 0.014 0.000 0.863 118 L CB 1.083 43.147 42.059 0.009 0.000 1.207 118 L HN 0.676 nan 8.230 nan 0.000 0.454 119 V N 3.811 123.750 119.914 0.042 0.000 3.354 119 V HA 0.645 4.765 4.120 0.000 0.000 0.258 119 V C 0.738 176.852 176.094 0.033 0.000 1.159 119 V CA 1.011 63.345 62.300 0.058 0.000 1.125 119 V CB -0.459 31.444 31.823 0.132 0.000 0.774 119 V HN 0.967 nan 8.190 nan 0.000 0.464 120 G N -0.474 108.338 108.800 0.019 0.000 2.338 120 G HA2 0.522 4.482 3.960 0.000 0.000 0.295 120 G HA3 0.522 4.482 3.960 0.000 0.000 0.295 120 G C -0.978 173.917 174.900 -0.008 0.000 1.461 120 G CA 0.064 45.164 45.100 0.001 0.000 0.817 120 G HN 1.374 nan 8.290 nan 0.000 0.556 121 S N -0.815 114.875 115.700 -0.017 0.000 2.565 121 S HA 0.752 5.222 4.470 0.000 0.000 0.269 121 S C -2.199 172.381 174.600 -0.033 0.000 1.153 121 S CA -0.539 57.648 58.200 -0.023 0.000 0.835 121 S CB 2.483 65.672 63.200 -0.018 0.000 1.122 121 S HN 1.051 nan 8.310 nan 0.000 0.462 122 D N 0.053 120.430 120.400 -0.038 0.000 2.863 122 D HA 0.594 5.234 4.640 0.000 0.000 0.245 122 D C 0.541 176.811 176.300 -0.050 0.000 1.211 122 D CA -0.490 53.477 54.000 -0.055 0.000 0.888 122 D CB 2.154 42.916 40.800 -0.064 0.000 1.483 122 D HN 0.345 nan 8.370 nan 0.000 0.533 123 S N 2.418 118.079 115.700 -0.065 0.000 2.428 123 S HA -0.036 4.435 4.470 0.000 0.000 0.230 123 S C 1.825 176.391 174.600 -0.058 0.000 1.014 123 S CA 0.433 58.602 58.200 -0.052 0.000 0.957 123 S CB -0.054 63.105 63.200 -0.067 0.000 0.784 123 S HN 0.586 nan 8.310 nan 0.000 0.499 124 L N 1.292 122.458 121.223 -0.096 0.000 2.217 124 L HA -0.021 4.319 4.340 0.000 0.000 0.211 124 L C 2.395 179.227 176.870 -0.063 0.000 1.107 124 L CA 1.494 56.281 54.840 -0.089 0.000 0.783 124 L CB -0.797 41.182 42.059 -0.134 0.000 0.919 124 L HN 0.469 nan 8.230 nan 0.000 0.442 125 T N -5.848 108.666 114.554 -0.067 0.000 3.044 125 T HA 0.065 4.415 4.350 0.000 0.000 0.260 125 T C 0.638 175.324 174.700 -0.024 0.000 1.019 125 T CA 0.105 62.154 62.100 -0.086 0.000 0.921 125 T CB 0.077 68.877 68.868 -0.112 0.000 1.053 125 T HN 0.202 nan 8.240 nan 0.000 0.533 126 D N 0.444 120.852 120.400 0.013 0.000 2.701 126 D HA -0.153 4.487 4.640 0.000 0.000 0.235 126 D C -0.477 175.845 176.300 0.036 0.000 1.155 126 D CA 0.458 54.497 54.000 0.066 0.000 0.649 126 D CB -1.659 39.239 40.800 0.163 0.000 1.050 126 D HN 0.602 nan 8.370 nan 0.000 0.425 127 L N -0.566 120.653 121.223 -0.007 0.000 2.332 127 L HA 0.865 5.205 4.340 0.000 0.000 0.269 127 L C 0.285 177.138 176.870 -0.028 0.000 1.016 127 L CA -0.402 54.424 54.840 -0.022 0.000 0.809 127 L CB 1.719 43.756 42.059 -0.037 0.000 1.280 127 L HN 0.225 nan 8.230 nan 0.000 0.447 128 A N 1.578 124.380 122.820 -0.029 0.000 2.532 128 A HA 0.628 4.948 4.320 0.000 0.000 0.296 128 A C -1.459 176.118 177.584 -0.012 0.000 1.058 128 A CA -0.419 51.603 52.037 -0.025 0.000 0.729 128 A CB 1.424 20.404 19.000 -0.034 0.000 1.285 128 A HN 0.285 nan 8.150 nan 0.000 0.396 129 V N 2.791 122.707 119.914 0.004 0.000 2.547 129 V HA 0.711 4.831 4.120 0.000 0.000 0.299 129 V C 0.044 176.171 176.094 0.056 0.000 1.040 129 V CA -0.409 61.914 62.300 0.039 0.000 0.913 129 V CB 1.342 33.193 31.823 0.047 0.000 0.992 129 V HN 0.805 nan 8.190 nan 0.000 0.449 130 L N 2.738 124.003 121.223 0.070 0.000 2.277 130 L HA 0.757 5.097 4.340 0.000 0.000 0.254 130 L C -0.663 176.220 176.870 0.022 0.000 1.044 130 L CA -0.956 53.905 54.840 0.035 0.000 0.842 130 L CB 2.409 44.468 42.059 0.001 0.000 1.422 130 L HN 0.569 nan 8.230 nan 0.000 0.422 131 K N 1.580 121.937 120.400 -0.072 0.000 2.535 131 K HA 0.632 4.952 4.320 0.000 0.000 0.251 131 K C -1.713 174.754 176.600 -0.221 0.000 0.942 131 K CA -0.501 55.646 56.287 -0.233 0.000 0.798 131 K CB 2.263 34.566 32.500 -0.330 0.000 1.267 131 K HN 0.588 nan 8.250 nan 0.000 0.434 132 I N 1.107 121.490 120.570 -0.313 0.000 2.418 132 I HA 0.454 4.624 4.170 0.000 0.000 0.287 132 I C -0.669 175.189 176.117 -0.431 0.000 1.008 132 I CA -0.885 60.190 61.300 -0.375 0.000 1.104 132 I CB 1.804 39.462 38.000 -0.569 0.000 1.264 132 I HN 0.360 nan 8.210 nan 0.000 0.438 133 N N 6.192 124.714 118.700 -0.297 0.000 2.671 133 N HA 0.334 5.074 4.740 0.000 0.000 0.274 133 N C -0.432 174.951 175.510 -0.212 0.000 1.188 133 N CA 0.016 52.942 53.050 -0.207 0.000 1.065 133 N CB 1.041 39.476 38.487 -0.087 0.000 1.415 133 N HN 0.807 nan 8.380 nan 0.000 0.511 134 A N 1.237 123.869 122.820 -0.313 0.000 2.310 134 A HA 0.511 4.831 4.320 0.000 0.000 0.304 134 A C 0.674 178.208 177.584 -0.084 0.000 1.231 134 A CA -0.689 51.226 52.037 -0.204 0.000 0.799 134 A CB 0.699 19.405 19.000 -0.490 0.000 1.162 134 A HN 0.383 nan 8.150 nan 0.000 0.486 135 T N -0.718 113.835 114.554 -0.003 0.000 2.888 135 T HA 0.677 5.028 4.350 0.000 0.000 0.283 135 T C 1.297 176.016 174.700 0.031 0.000 1.013 135 T CA 0.216 62.317 62.100 0.002 0.000 0.938 135 T CB 0.845 69.719 68.868 0.010 0.000 1.298 135 T HN 2.243 nan 8.240 nan 0.000 0.580 136 G N -0.805 108.011 108.800 0.027 0.000 2.212 136 G HA2 0.265 4.225 3.960 0.000 0.000 0.266 136 G HA3 0.265 4.225 3.960 0.000 0.000 0.266 136 G C 0.867 175.787 174.900 0.032 0.000 0.978 136 G CA 0.426 45.547 45.100 0.035 0.000 0.632 136 G HN 2.510 nan 8.290 nan 0.000 0.537 137 G N -1.348 107.464 108.800 0.021 0.000 2.895 137 G HA2 0.240 4.200 3.960 0.000 0.000 0.686 137 G HA3 0.240 4.200 3.960 0.000 0.000 0.686 137 G C -0.612 174.299 174.900 0.019 0.000 1.108 137 G CA -0.164 44.944 45.100 0.014 0.000 0.761 137 G HN 1.224 nan 8.290 nan 0.000 0.611 138 L N 3.554 124.777 121.223 0.000 0.000 2.362 138 L HA 0.632 4.972 4.340 0.000 0.000 0.271 138 L C -1.723 175.150 176.870 0.006 0.000 1.002 138 L CA -2.102 52.738 54.840 -0.001 0.000 0.818 138 L CB 2.711 44.743 42.059 -0.046 0.000 1.298 138 L HN 0.526 nan 8.230 nan 0.000 0.420 139 P HA 0.224 nan 4.420 nan 0.000 0.280 139 P C -0.904 176.400 177.300 0.006 0.000 1.244 139 P CA -0.175 62.933 63.100 0.014 0.000 0.784 139 P CB 1.461 33.174 31.700 0.021 0.000 0.913 140 T N 2.702 117.258 114.554 0.003 0.000 2.932 140 T HA 0.410 4.760 4.350 0.000 0.000 0.289 140 T C 0.101 174.798 174.700 -0.004 0.000 1.039 140 T CA -0.469 61.632 62.100 0.001 0.000 1.024 140 T CB 1.217 70.087 68.868 0.003 0.000 1.090 140 T HN 0.275 nan 8.240 nan 0.000 0.496 141 I N 3.186 123.752 120.570 -0.007 0.000 2.371 141 I HA 0.315 4.485 4.170 0.000 0.000 0.290 141 I C -2.309 173.787 176.117 -0.034 0.000 1.028 141 I CA -2.259 59.029 61.300 -0.020 0.000 1.345 141 I CB 0.773 38.761 38.000 -0.021 0.000 1.407 141 I HN 0.360 nan 8.210 nan 0.000 0.501 142 P HA 0.144 nan 4.420 nan 0.000 0.263 142 P C -0.933 176.304 177.300 -0.105 0.000 1.195 142 P CA 0.294 63.357 63.100 -0.062 0.000 0.762 142 P CB 0.392 32.055 31.700 -0.062 0.000 0.799 143 I N 3.629 124.145 120.570 -0.090 0.000 2.646 143 I HA 0.537 4.707 4.170 0.000 0.000 0.299 143 I C -0.639 175.416 176.117 -0.103 0.000 1.036 143 I CA -0.463 60.762 61.300 -0.124 0.000 1.074 143 I CB 1.816 39.801 38.000 -0.025 0.000 1.258 143 I HN 0.164 nan 8.210 nan 0.000 0.430 144 N N 4.960 123.571 118.700 -0.148 0.000 2.701 144 N HA 0.337 5.077 4.740 0.000 0.000 0.258 144 N C -0.037 175.525 175.510 0.087 0.000 1.262 144 N CA 0.044 53.065 53.050 -0.049 0.000 0.780 144 N CB 1.590 40.024 38.487 -0.088 0.000 1.380 144 N HN 0.691 nan 8.380 nan 0.000 0.548 145 A N 2.618 125.552 122.820 0.191 0.000 2.125 145 A HA -0.049 4.271 4.320 0.000 0.000 0.219 145 A C 1.726 179.425 177.584 0.191 0.000 1.156 145 A CA 0.947 53.156 52.037 0.288 0.000 0.671 145 A CB -0.069 19.024 19.000 0.156 0.000 0.794 145 A HN 0.626 nan 8.150 nan 0.000 0.459 146 R N -0.980 119.591 120.500 0.119 0.000 2.310 146 R HA 0.084 4.424 4.340 0.000 0.000 0.202 146 R C 0.499 176.847 176.300 0.080 0.000 0.933 146 R CA -0.019 56.128 56.100 0.079 0.000 1.054 146 R CB -0.064 30.265 30.300 0.048 0.000 0.985 146 R HN 0.372 nan 8.270 nan 0.000 0.489 147 R N 1.002 121.572 120.500 0.118 0.000 2.254 147 R HA 0.203 4.543 4.340 0.000 0.000 0.318 147 R C -0.902 175.451 176.300 0.089 0.000 1.031 147 R CA -0.219 55.922 56.100 0.069 0.000 0.905 147 R CB 1.124 31.427 30.300 0.005 0.000 1.050 147 R HN -0.178 nan 8.270 nan 0.000 0.456 148 V N 7.761 127.655 119.914 -0.033 0.000 2.350 148 V HA 0.339 4.459 4.120 0.000 0.000 0.276 148 V C -2.075 173.816 176.094 -0.339 0.000 1.028 148 V CA -1.930 60.314 62.300 -0.092 0.000 0.860 148 V CB 1.441 33.240 31.823 -0.040 0.000 0.990 148 V HN 0.824 nan 8.190 nan 0.000 0.453 149 P HA 0.321 nan 4.420 nan 0.000 0.281 149 P C -0.687 176.507 177.300 -0.178 0.000 1.252 149 P CA -0.050 62.949 63.100 -0.168 0.000 0.778 149 P CB 0.395 32.107 31.700 0.021 0.000 0.895 150 H N 1.807 120.903 119.070 0.044 0.000 2.567 150 H HA 0.385 4.941 4.556 0.000 0.000 0.345 150 H C 0.605 175.948 175.328 0.026 0.000 1.169 150 H CA -0.848 55.220 56.048 0.033 0.000 1.227 150 H CB 0.901 30.678 29.762 0.026 0.000 1.607 150 H HN 0.279 nan 8.280 nan 0.000 0.534 151 I N 0.695 121.363 120.570 0.164 0.000 2.648 151 I HA 0.090 4.260 4.170 0.000 0.000 0.284 151 I C 1.342 177.503 176.117 0.073 0.000 1.153 151 I CA 1.145 62.496 61.300 0.086 0.000 1.426 151 I CB 0.541 38.576 38.000 0.059 0.000 1.381 151 I HN 0.984 nan 8.210 nan 0.000 0.571 152 G N 3.875 112.702 108.800 0.044 0.000 2.213 152 G HA2 -0.209 3.751 3.960 0.000 0.000 0.226 152 G HA3 -0.209 3.751 3.960 0.000 0.000 0.226 152 G C 0.039 174.962 174.900 0.038 0.000 0.992 152 G CA -0.503 44.617 45.100 0.034 0.000 0.632 152 G HN 0.584 nan 8.290 nan 0.000 0.511 153 D N 1.000 121.432 120.400 0.052 0.000 2.455 153 D HA 0.385 5.025 4.640 0.000 0.000 0.241 153 D C 0.975 177.272 176.300 -0.004 0.000 1.138 153 D CA 0.105 54.128 54.000 0.038 0.000 0.877 153 D CB 1.552 42.371 40.800 0.032 0.000 1.187 153 D HN 0.185 nan 8.370 nan 0.000 0.451 154 V N 3.200 123.104 119.914 -0.017 0.000 2.572 154 V HA 0.220 4.340 4.120 0.000 0.000 0.291 154 V C 0.690 176.707 176.094 -0.128 0.000 1.039 154 V CA -0.139 62.110 62.300 -0.085 0.000 1.055 154 V CB 1.014 32.780 31.823 -0.095 0.000 0.969 154 V HN 0.371 nan 8.190 nan 0.000 0.482 155 V N 3.690 123.510 119.914 -0.158 0.000 3.141 155 V HA 0.774 4.894 4.120 0.000 0.000 0.312 155 V C -0.940 175.045 176.094 -0.182 0.000 1.157 155 V CA -1.044 61.169 62.300 -0.144 0.000 1.041 155 V CB 2.326 34.100 31.823 -0.081 0.000 1.071 155 V HN 0.597 nan 8.190 nan 0.000 0.441 156 L N 1.780 122.919 121.223 -0.139 0.000 2.438 156 L HA 0.863 5.204 4.340 0.000 0.000 0.270 156 L C 0.027 176.858 176.870 -0.066 0.000 0.972 156 L CA -0.841 53.928 54.840 -0.118 0.000 0.831 156 L CB 1.921 43.910 42.059 -0.118 0.000 1.273 156 L HN 0.976 nan 8.230 nan 0.000 0.405 157 A N 4.762 127.552 122.820 -0.049 0.000 2.289 157 A HA 0.772 5.092 4.320 0.000 0.000 0.298 157 A C -0.433 177.138 177.584 -0.022 0.000 1.208 157 A CA -0.272 51.748 52.037 -0.028 0.000 0.845 157 A CB 0.270 19.258 19.000 -0.021 0.000 1.125 157 A HN 0.671 nan 8.150 nan 0.000 0.517 158 I N 2.797 123.356 120.570 -0.018 0.000 2.362 158 I HA 0.622 4.792 4.170 0.000 0.000 0.289 158 I C 0.750 176.855 176.117 -0.019 0.000 0.994 158 I CA -0.016 61.276 61.300 -0.014 0.000 1.158 158 I CB 1.851 39.843 38.000 -0.013 0.000 1.315 158 I HN 0.814 nan 8.210 nan 0.000 0.451 159 G N 4.204 112.992 108.800 -0.019 0.000 2.664 159 G HA2 0.229 4.189 3.960 0.000 0.000 0.303 159 G HA3 0.229 4.189 3.960 0.000 0.000 0.303 159 G C -1.556 173.324 174.900 -0.033 0.000 1.243 159 G CA -0.415 44.663 45.100 -0.037 0.000 0.826 159 G HN 0.466 nan 8.290 nan 0.000 0.498 160 N N 1.252 119.918 118.700 -0.058 0.000 2.711 160 N HA 0.383 5.123 4.740 0.000 0.000 0.263 160 N C -2.756 172.724 175.510 -0.050 0.000 1.667 160 N CA -1.247 51.779 53.050 -0.040 0.000 0.785 160 N CB 1.804 40.252 38.487 -0.066 0.000 1.231 160 N HN 0.289 nan 8.380 nan 0.000 0.503 161 P HA 0.018 nan 4.420 nan 0.000 0.268 161 P C -0.417 176.918 177.300 0.058 0.000 1.204 161 P CA 0.406 63.463 63.100 -0.072 0.000 0.768 161 P CB 0.263 32.001 31.700 0.062 0.000 0.842 162 Y N 0.759 121.122 120.300 0.105 0.000 3.220 162 Y HA -0.308 4.242 4.550 0.000 0.000 0.214 162 Y C 1.324 177.280 175.900 0.094 0.000 1.166 162 Y CA 1.258 59.426 58.100 0.113 0.000 1.264 162 Y CB -3.025 35.483 38.460 0.079 0.000 1.324 162 Y HN 0.601 nan 8.280 nan 0.000 0.586 163 N N -0.420 118.366 118.700 0.145 0.000 2.686 163 N HA -0.276 4.464 4.740 0.000 0.000 0.249 163 N C 0.682 176.277 175.510 0.142 0.000 1.082 163 N CA 0.474 53.610 53.050 0.144 0.000 0.725 163 N CB -0.660 37.936 38.487 0.182 0.000 1.009 163 N HN 0.647 nan 8.380 nan 0.000 0.545 164 L N -0.502 120.806 121.223 0.142 0.000 2.478 164 L HA 0.180 4.520 4.340 0.000 0.000 0.223 164 L C 1.401 178.324 176.870 0.088 0.000 1.140 164 L CA 0.793 55.703 54.840 0.117 0.000 0.842 164 L CB -0.189 41.944 42.059 0.125 0.000 0.953 164 L HN 0.512 nan 8.230 nan 0.000 0.452 165 G N -0.202 108.648 108.800 0.084 0.000 2.392 165 G HA2 -0.155 3.805 3.960 0.000 0.000 0.677 165 G HA3 -0.155 3.805 3.960 0.000 0.000 0.677 165 G C -0.925 174.005 174.900 0.050 0.000 1.334 165 G CA -0.780 44.361 45.100 0.067 0.000 0.961 165 G HN 0.051 nan 8.290 nan 0.000 0.616 166 Q N -0.180 119.644 119.800 0.040 0.000 2.274 166 Q HA 0.480 4.820 4.340 0.000 0.000 0.280 166 Q C 0.413 176.430 176.000 0.028 0.000 1.047 166 Q CA 0.857 56.675 55.803 0.026 0.000 0.907 166 Q CB 0.396 29.148 28.738 0.023 0.000 1.171 166 Q HN 1.294 nan 8.270 nan 0.000 0.381 167 T N 3.152 117.720 114.554 0.024 0.000 2.909 167 T HA 0.575 4.925 4.350 0.000 0.000 0.299 167 T C -0.696 174.015 174.700 0.018 0.000 1.073 167 T CA -0.961 61.156 62.100 0.028 0.000 0.999 167 T CB 0.967 69.860 68.868 0.042 0.000 1.098 167 T HN 0.469 nan 8.240 nan 0.000 0.477 168 I N 4.178 124.760 120.570 0.020 0.000 2.377 168 I HA 0.489 4.659 4.170 0.000 0.000 0.293 168 I C 0.783 176.906 176.117 0.009 0.000 0.987 168 I CA -0.505 60.802 61.300 0.012 0.000 1.185 168 I CB 1.026 39.038 38.000 0.019 0.000 1.341 168 I HN 1.000 nan 8.210 nan 0.000 0.455 169 T N 2.950 117.500 114.554 -0.008 0.000 2.893 169 T HA 0.512 4.862 4.350 0.000 0.000 0.291 169 T C -0.537 174.132 174.700 -0.051 0.000 1.028 169 T CA -0.826 61.266 62.100 -0.014 0.000 0.995 169 T CB 2.875 71.741 68.868 -0.004 0.000 1.051 169 T HN 0.549 nan 8.240 nan 0.000 0.470 170 Q N 0.935 120.698 119.800 -0.061 0.000 2.312 170 Q HA 0.680 5.020 4.340 0.000 0.000 0.263 170 Q C -0.435 175.505 176.000 -0.101 0.000 0.995 170 Q CA -0.461 55.268 55.803 -0.124 0.000 0.853 170 Q CB 1.621 30.279 28.738 -0.135 0.000 1.300 170 Q HN 1.166 nan 8.270 nan 0.000 0.448 171 G N 2.376 111.099 108.800 -0.129 0.000 2.664 171 G HA2 0.612 4.572 3.960 0.000 0.000 0.303 171 G HA3 0.612 4.572 3.960 0.000 0.000 0.303 171 G C -1.240 173.602 174.900 -0.097 0.000 1.243 171 G CA -0.358 44.687 45.100 -0.091 0.000 0.826 171 G HN 0.704 nan 8.290 nan 0.000 0.498 172 I N -2.400 118.129 120.570 -0.069 0.000 3.174 172 I HA 0.633 4.803 4.170 0.000 0.000 0.313 172 I C -0.706 175.388 176.117 -0.039 0.000 1.155 172 I CA -1.443 59.827 61.300 -0.051 0.000 0.977 172 I CB 2.375 40.358 38.000 -0.030 0.000 1.248 172 I HN 0.385 nan 8.210 nan 0.000 0.453 173 I N 2.636 123.196 120.570 -0.017 0.000 2.421 173 I HA 0.075 4.245 4.170 0.000 0.000 0.291 173 I C 0.910 177.023 176.117 -0.006 0.000 1.089 173 I CA 0.319 61.617 61.300 -0.003 0.000 1.354 173 I CB 1.148 39.162 38.000 0.024 0.000 1.413 173 I HN 0.702 nan 8.210 nan 0.000 0.513 174 S N 4.850 120.532 115.700 -0.029 0.000 2.414 174 S HA 0.203 4.674 4.470 0.000 0.000 0.227 174 S C 0.627 175.219 174.600 -0.014 0.000 1.022 174 S CA 0.595 58.772 58.200 -0.038 0.000 0.958 174 S CB 0.194 63.342 63.200 -0.088 0.000 0.797 174 S HN 0.831 nan 8.310 nan 0.000 0.493 175 A N 0.361 123.187 122.820 0.010 0.000 2.567 175 A HA 0.603 4.923 4.320 0.000 0.000 0.291 175 A C -0.718 176.914 177.584 0.080 0.000 1.048 175 A CA -0.614 51.449 52.037 0.043 0.000 0.661 175 A CB 0.619 19.646 19.000 0.045 0.000 1.288 175 A HN 0.219 nan 8.150 nan 0.000 0.424 176 T N -2.224 112.384 114.554 0.091 0.000 2.903 176 T HA 0.694 5.045 4.350 0.000 0.000 0.299 176 T C 0.657 175.421 174.700 0.107 0.000 1.093 176 T CA 0.198 62.360 62.100 0.104 0.000 1.002 176 T CB 1.305 70.222 68.868 0.083 0.000 1.127 176 T HN 2.667 nan 8.240 nan 0.000 0.488 177 G N 1.520 110.387 108.800 0.112 0.000 2.298 177 G HA2 -0.200 3.760 3.960 0.000 0.000 0.287 177 G HA3 -0.200 3.760 3.960 0.000 0.000 0.287 177 G C -0.085 174.890 174.900 0.124 0.000 1.075 177 G CA 0.001 45.158 45.100 0.096 0.000 0.960 177 G HN 0.903 nan 8.290 nan 0.000 0.502 178 R N -1.415 119.202 120.500 0.195 0.000 2.758 178 R HA 0.667 5.007 4.340 0.000 0.000 0.265 178 R C 1.172 177.606 176.300 0.224 0.000 1.016 178 R CA -1.022 55.202 56.100 0.205 0.000 1.040 178 R CB 0.645 31.119 30.300 0.290 0.000 1.152 178 R HN 0.079 nan 8.270 nan 0.000 0.503 179 I N 0.502 121.144 120.570 0.120 0.000 2.852 179 I HA 0.108 4.278 4.170 0.000 0.000 0.264 179 I C 1.527 177.573 176.117 -0.118 0.000 1.179 179 I CA 1.079 62.437 61.300 0.097 0.000 1.480 179 I CB -0.382 37.642 38.000 0.040 0.000 1.111 179 I HN 1.018 nan 8.210 nan 0.000 0.441 180 G N 1.941 110.474 108.800 -0.444 0.000 2.536 180 G HA2 -0.281 3.679 3.960 0.000 0.000 0.277 180 G HA3 -0.281 3.679 3.960 0.000 0.000 0.277 180 G C -0.024 174.426 174.900 -0.749 0.000 1.155 180 G CA 0.100 44.354 45.100 -1.410 0.000 0.960 180 G HN 0.453 nan 8.290 nan 0.000 0.544 181 L N -0.985 119.780 121.223 -0.762 0.000 2.314 181 L HA 0.913 5.253 4.340 0.000 0.000 0.275 181 L C -0.238 176.484 176.870 -0.246 0.000 1.068 181 L CA -0.640 53.974 54.840 -0.377 0.000 0.894 181 L CB 0.960 42.803 42.059 -0.360 0.000 1.275 181 L HN 0.569 nan 8.230 nan 0.000 0.432 182 N N 2.047 120.659 118.700 -0.148 0.000 2.745 182 N HA 0.455 5.195 4.740 0.000 0.000 0.256 182 N C -2.344 173.143 175.510 -0.039 0.000 1.268 182 N CA -1.074 51.931 53.050 -0.074 0.000 0.887 182 N CB 2.136 40.606 38.487 -0.029 0.000 1.575 182 N HN 0.072 nan 8.380 nan 0.000 0.496 183 P HA 0.196 nan 4.420 nan 0.000 0.245 183 P C -1.065 176.237 177.300 0.003 0.000 1.212 183 P CA 0.557 63.651 63.100 -0.010 0.000 0.774 183 P CB 0.159 31.854 31.700 -0.008 0.000 0.999 184 T N -1.563 112.995 114.554 0.007 0.000 3.084 184 T HA 0.070 4.420 4.350 0.000 0.000 0.447 184 T C 0.358 175.075 174.700 0.029 0.000 0.778 184 T CA 0.134 62.246 62.100 0.020 0.000 2.363 184 T CB -1.401 67.479 68.868 0.019 0.000 1.717 184 T HN 0.356 nan 8.240 nan 0.000 0.690 185 G N 1.008 109.831 108.800 0.038 0.000 2.940 185 G HA2 0.840 4.800 3.960 0.000 0.000 0.164 185 G HA3 0.840 4.800 3.960 0.000 0.000 0.164 185 G C -0.083 174.842 174.900 0.042 0.000 1.326 185 G CA -0.085 45.041 45.100 0.043 0.000 1.020 185 G HN 1.124 nan 8.290 nan 0.000 0.586 186 R N -1.192 119.329 120.500 0.035 0.000 2.443 186 R HA 0.787 5.127 4.340 0.000 0.000 0.287 186 R C -0.210 176.078 176.300 -0.019 0.000 1.425 186 R CA 0.570 56.683 56.100 0.022 0.000 1.300 186 R CB -0.046 30.282 30.300 0.047 0.000 1.129 186 R HN 1.898 nan 8.270 nan 0.000 0.577 187 Q N 1.127 120.906 119.800 -0.036 0.000 2.805 187 Q HA 0.484 4.824 4.340 0.000 0.000 0.257 187 Q C -1.771 174.172 176.000 -0.096 0.000 0.977 187 Q CA -0.343 55.389 55.803 -0.118 0.000 0.901 187 Q CB 0.603 29.201 28.738 -0.233 0.000 1.778 187 Q HN 1.125 nan 8.270 nan 0.000 0.441 188 N N 0.970 119.594 118.700 -0.127 0.000 2.362 188 N HA 0.831 5.571 4.740 0.000 0.000 0.298 188 N C -1.292 174.191 175.510 -0.046 0.000 1.048 188 N CA -0.337 52.706 53.050 -0.011 0.000 0.858 188 N CB 1.676 40.172 38.487 0.015 0.000 1.218 188 N HN 0.473 nan 8.380 nan 0.000 0.488 189 F N 0.342 120.332 119.950 0.067 0.000 2.483 189 F HA 0.499 5.026 4.527 0.000 0.000 0.329 189 F C 0.635 176.542 175.800 0.178 0.000 1.064 189 F CA -0.953 57.128 58.000 0.134 0.000 0.986 189 F CB 1.607 40.731 39.000 0.208 0.000 1.218 189 F HN 0.155 nan 8.300 nan 0.000 0.484 190 L N 1.726 123.186 121.223 0.394 0.000 2.334 190 L HA 0.368 4.708 4.340 0.000 0.000 0.277 190 L C -0.296 176.719 176.870 0.242 0.000 1.075 190 L CA -0.496 54.490 54.840 0.244 0.000 0.804 190 L CB 1.490 43.649 42.059 0.166 0.000 1.174 190 L HN 0.586 nan 8.230 nan 0.000 0.438 191 Q N 1.745 121.601 119.800 0.093 0.000 2.282 191 Q HA 0.451 4.791 4.340 0.000 0.000 0.260 191 Q C -0.937 174.977 176.000 -0.143 0.000 0.964 191 Q CA -0.331 55.376 55.803 -0.160 0.000 0.880 191 Q CB 2.090 30.722 28.738 -0.176 0.000 1.286 191 Q HN 0.622 nan 8.270 nan 0.000 0.445 192 T N 0.705 115.129 114.554 -0.215 0.000 2.883 192 T HA 0.239 4.589 4.350 0.000 0.000 0.301 192 T C -0.599 174.011 174.700 -0.150 0.000 1.158 192 T CA -0.573 61.448 62.100 -0.132 0.000 1.007 192 T CB 1.080 69.902 68.868 -0.077 0.000 1.186 192 T HN 0.764 nan 8.240 nan 0.000 0.499 193 D N 1.436 121.773 120.400 -0.105 0.000 2.369 193 D HA 0.266 4.906 4.640 0.000 0.000 0.211 193 D C 0.868 177.127 176.300 -0.068 0.000 1.077 193 D CA -0.259 53.686 54.000 -0.092 0.000 0.842 193 D CB -0.239 40.516 40.800 -0.076 0.000 0.947 193 D HN 0.642 nan 8.370 nan 0.000 0.509 194 A N 0.573 123.353 122.820 -0.067 0.000 2.511 194 A HA 0.306 4.627 4.320 0.000 0.000 0.242 194 A C 0.526 178.088 177.584 -0.037 0.000 1.069 194 A CA -0.170 51.834 52.037 -0.053 0.000 0.763 194 A CB 0.173 19.139 19.000 -0.058 0.000 1.001 194 A HN 0.134 nan 8.150 nan 0.000 0.498 195 S N 1.228 116.917 115.700 -0.019 0.000 2.505 195 S HA 0.455 4.925 4.470 0.000 0.000 0.276 195 S C 0.138 174.745 174.600 0.010 0.000 1.274 195 S CA -0.074 58.127 58.200 0.002 0.000 1.053 195 S CB -0.221 62.991 63.200 0.020 0.000 0.919 195 S HN 0.649 nan 8.310 nan 0.000 0.490 196 I N 1.248 121.827 120.570 0.015 0.000 2.608 196 I HA 0.672 4.842 4.170 0.000 0.000 0.295 196 I C -0.539 175.596 176.117 0.030 0.000 1.049 196 I CA -0.830 60.478 61.300 0.014 0.000 1.063 196 I CB 1.924 39.928 38.000 0.006 0.000 1.248 196 I HN 0.349 nan 8.210 nan 0.000 0.424 197 N N 1.574 120.277 118.700 0.005 0.000 3.038 197 N HA 0.270 5.010 4.740 0.000 0.000 0.307 197 N C -1.120 174.301 175.510 -0.149 0.000 1.441 197 N CA -0.707 52.337 53.050 -0.010 0.000 0.772 197 N CB 1.012 39.553 38.487 0.090 0.000 1.651 197 N HN 0.708 nan 8.380 nan 0.000 0.593 198 H N 0.070 118.936 119.070 -0.339 0.000 3.004 198 H HA 0.096 4.652 4.556 -0.000 0.000 0.316 198 H C 0.897 175.989 175.328 -0.394 0.000 1.014 198 H CA 2.276 58.131 56.048 -0.322 0.000 1.454 198 H CB 0.113 29.681 29.762 -0.322 0.000 1.472 198 H HN 0.910 nan 8.280 nan 0.000 0.571 199 G N 4.870 113.259 108.800 -0.686 0.000 2.231 199 G HA2 -0.256 3.704 3.960 0.000 0.000 0.206 199 G HA3 -0.256 3.704 3.960 0.000 0.000 0.206 199 G C 1.141 175.887 174.900 -0.257 0.000 0.996 199 G CA 0.179 45.029 45.100 -0.417 0.000 0.645 199 G HN 0.615 nan 8.290 nan 0.000 0.498 200 N N 0.592 119.167 118.700 -0.209 0.000 2.415 200 N HA 0.082 4.822 4.740 0.000 0.000 0.176 200 N C 0.759 176.214 175.510 -0.091 0.000 1.042 200 N CA 0.640 53.622 53.050 -0.114 0.000 0.902 200 N CB 0.104 38.552 38.487 -0.065 0.000 0.986 200 N HN 0.328 nan 8.380 nan 0.000 0.447 201 S N -0.174 115.462 115.700 -0.106 0.000 2.629 201 S HA 0.236 4.706 4.470 0.000 0.000 0.302 201 S C 1.306 175.844 174.600 -0.104 0.000 1.244 201 S CA 0.743 58.910 58.200 -0.055 0.000 1.098 201 S CB 0.345 63.539 63.200 -0.010 0.000 0.858 201 S HN 0.601 nan 8.310 nan 0.000 0.502 202 G N 2.735 111.503 108.800 -0.053 0.000 2.213 202 G HA2 -0.157 3.804 3.960 0.000 0.000 0.226 202 G HA3 -0.157 3.804 3.960 0.000 0.000 0.226 202 G C 0.394 175.268 174.900 -0.044 0.000 0.992 202 G CA -0.223 44.838 45.100 -0.065 0.000 0.632 202 G HN 1.072 nan 8.290 nan 0.000 0.511 203 G N 0.149 108.924 108.800 -0.041 0.000 2.588 203 G HA2 0.730 4.690 3.960 0.000 0.000 0.281 203 G HA3 0.730 4.690 3.960 0.000 0.000 0.281 203 G C 0.418 175.313 174.900 -0.008 0.000 1.236 203 G CA 0.531 45.612 45.100 -0.031 0.000 0.969 203 G HN 1.494 nan 8.290 nan 0.000 0.504 204 A N -0.513 122.301 122.820 -0.010 0.000 2.316 204 A HA 0.632 4.953 4.320 0.000 0.000 0.284 204 A C -0.371 177.208 177.584 -0.007 0.000 1.115 204 A CA -0.508 51.526 52.037 -0.005 0.000 0.812 204 A CB 0.844 19.835 19.000 -0.015 0.000 1.064 204 A HN 0.630 nan 8.150 nan 0.000 0.489 205 L N 4.188 125.409 121.223 -0.003 0.000 2.345 205 L HA 0.538 4.878 4.340 0.000 0.000 0.274 205 L C -0.626 176.224 176.870 -0.033 0.000 0.999 205 L CA -0.546 54.288 54.840 -0.010 0.000 0.849 205 L CB 1.098 43.168 42.059 0.018 0.000 1.220 205 L HN 0.709 nan 8.230 nan 0.000 0.422 206 V N 1.912 121.795 119.914 -0.053 0.000 2.994 206 V HA 0.642 4.763 4.120 0.000 0.000 0.318 206 V C -0.185 175.861 176.094 -0.080 0.000 1.085 206 V CA -0.887 61.368 62.300 -0.075 0.000 0.998 206 V CB 1.806 33.589 31.823 -0.065 0.000 1.063 206 V HN 0.853 nan 8.190 nan 0.000 0.447 207 N N 0.854 119.503 118.700 -0.084 0.000 2.495 207 N HA 0.256 4.997 4.740 0.000 0.000 0.294 207 N C 1.157 176.643 175.510 -0.040 0.000 1.276 207 N CA -0.003 53.005 53.050 -0.069 0.000 0.973 207 N CB 0.346 38.796 38.487 -0.062 0.000 1.143 207 N HN 0.913 nan 8.380 nan 0.000 0.589 208 S N -1.326 114.374 115.700 0.000 0.000 2.507 208 S HA -0.019 4.451 4.470 0.000 0.000 0.235 208 S C 1.301 175.948 174.600 0.079 0.000 0.988 208 S CA 0.379 58.642 58.200 0.104 0.000 0.944 208 S CB -0.744 62.588 63.200 0.219 0.000 0.762 208 S HN 0.523 nan 8.310 nan 0.000 0.526 209 L N 0.170 121.406 121.223 0.021 0.000 2.554 209 L HA 0.370 4.710 4.340 0.000 0.000 0.225 209 L C 1.945 178.808 176.870 -0.012 0.000 1.104 209 L CA 0.443 55.286 54.840 0.006 0.000 0.866 209 L CB -0.286 41.766 42.059 -0.012 0.000 1.047 209 L HN 0.585 nan 8.230 nan 0.000 0.468 210 G N 0.208 108.993 108.800 -0.025 0.000 2.179 210 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 210 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 210 G C 0.024 174.878 174.900 -0.077 0.000 0.990 210 G CA -0.451 44.627 45.100 -0.037 0.000 0.646 210 G HN 0.403 nan 8.290 nan 0.000 0.517 211 E N 0.452 120.585 120.200 -0.111 0.000 2.299 211 E HA 0.413 4.763 4.350 0.000 0.000 0.272 211 E C 0.469 176.911 176.600 -0.264 0.000 1.043 211 E CA -0.697 55.587 56.400 -0.194 0.000 0.895 211 E CB 1.371 30.939 29.700 -0.220 0.000 1.011 211 E HN 0.284 nan 8.360 nan 0.000 0.432 212 L N 4.196 125.237 121.223 -0.302 0.000 2.628 212 L HA -0.121 4.219 4.340 0.000 0.000 0.274 212 L C 0.565 177.149 176.870 -0.477 0.000 1.209 212 L CA 0.881 55.549 54.840 -0.286 0.000 0.930 212 L CB 0.297 42.245 42.059 -0.185 0.000 1.183 212 L HN 0.746 nan 8.230 nan 0.000 0.492 213 M N 3.367 122.862 119.600 -0.175 0.000 2.571 213 M HA 0.403 4.883 4.480 0.000 0.000 0.259 213 M C 0.720 177.153 176.300 0.222 0.000 1.205 213 M CA 0.669 55.968 55.300 -0.001 0.000 1.138 213 M CB 0.047 32.645 32.600 -0.002 0.000 1.329 213 M HN 0.716 nan 8.290 nan 0.000 0.503 214 G N 0.189 109.070 108.800 0.135 0.000 2.451 214 G HA2 0.482 4.442 3.960 0.000 0.000 0.292 214 G HA3 0.482 4.442 3.960 0.000 0.000 0.292 214 G C -1.675 173.285 174.900 0.100 0.000 1.427 214 G CA -0.622 44.568 45.100 0.151 0.000 0.792 214 G HN -0.027 nan 8.290 nan 0.000 0.498 215 I N 1.434 122.064 120.570 0.100 0.000 2.354 215 I HA 0.241 4.411 4.170 0.000 0.000 0.286 215 I C 0.033 176.214 176.117 0.106 0.000 1.007 215 I CA -0.976 60.370 61.300 0.076 0.000 1.167 215 I CB 0.607 38.641 38.000 0.057 0.000 1.320 215 I HN 0.456 nan 8.210 nan 0.000 0.458 216 N N 4.435 123.185 118.700 0.084 0.000 2.440 216 N HA 0.109 4.849 4.740 0.000 0.000 0.265 216 N C 0.724 176.312 175.510 0.131 0.000 1.239 216 N CA 0.239 53.352 53.050 0.104 0.000 0.909 216 N CB 1.128 39.647 38.487 0.052 0.000 1.066 216 N HN 0.537 nan 8.380 nan 0.000 0.474 217 T N 1.804 116.485 114.554 0.211 0.000 3.555 217 T HA 0.256 4.606 4.350 0.000 0.000 0.201 217 T C 0.696 175.512 174.700 0.193 0.000 0.850 217 T CA 0.090 62.339 62.100 0.248 0.000 1.646 217 T CB 0.144 69.247 68.868 0.392 0.000 1.774 217 T HN 0.166 nan 8.240 nan 0.000 0.447 218 L N 0.039 121.359 121.223 0.163 0.000 2.267 218 L HA 0.671 5.011 4.340 0.000 0.000 0.264 218 L C -0.418 176.551 176.870 0.165 0.000 1.021 218 L CA -0.814 54.091 54.840 0.107 0.000 0.861 218 L CB 1.876 43.938 42.059 0.005 0.000 1.443 218 L HN 0.222 nan 8.230 nan 0.000 0.475 219 S N 0.085 115.864 115.700 0.132 0.000 2.718 219 S HA 0.309 4.779 4.470 0.000 0.000 0.294 219 S C -0.504 174.214 174.600 0.196 0.000 1.157 219 S CA -0.603 57.684 58.200 0.146 0.000 1.121 219 S CB -0.029 63.222 63.200 0.084 0.000 1.015 219 S HN 0.401 nan 8.310 nan 0.000 0.479 220 F N 5.274 125.323 119.950 0.166 0.000 1.954 220 F HA -0.234 4.293 4.527 -0.000 0.000 0.326 220 F C 1.079 176.918 175.800 0.064 0.000 1.064 220 F CA 0.687 58.781 58.000 0.157 0.000 0.734 220 F CB -0.323 38.778 39.000 0.169 0.000 0.613 220 F HN 0.707 nan 8.300 nan 0.000 0.461 221 D N 2.578 122.834 120.400 -0.239 0.000 2.163 221 D HA -0.254 4.386 4.640 0.000 0.000 0.349 221 D C 1.077 177.294 176.300 -0.139 0.000 1.476 221 D CA 1.476 55.361 54.000 -0.192 0.000 1.265 221 D CB -0.056 40.596 40.800 -0.245 0.000 2.179 221 D HN 0.332 nan 8.370 nan 0.000 0.685 222 K N -0.328 119.955 120.400 -0.195 0.000 2.399 222 K HA 0.429 4.749 4.320 0.000 0.000 0.247 222 K C 0.219 176.802 176.600 -0.028 0.000 1.036 222 K CA -0.511 55.727 56.287 -0.081 0.000 0.977 222 K CB 1.178 33.635 32.500 -0.072 0.000 1.272 222 K HN 0.405 nan 8.250 nan 0.000 0.501 223 S N -1.545 114.184 115.700 0.049 0.000 2.851 223 S HA 0.469 4.939 4.470 0.000 0.000 0.317 223 S C 0.239 174.881 174.600 0.069 0.000 1.144 223 S CA -0.757 57.517 58.200 0.123 0.000 0.862 223 S CB 1.107 64.385 63.200 0.131 0.000 1.259 223 S HN 0.430 nan 8.310 nan 0.000 0.564 224 N N 1.078 119.824 118.700 0.076 0.000 2.335 224 N HA 0.100 4.840 4.740 0.000 0.000 0.197 224 N C 0.100 175.630 175.510 0.035 0.000 1.045 224 N CA 0.561 53.639 53.050 0.048 0.000 0.928 224 N CB -0.654 37.864 38.487 0.051 0.000 1.118 224 N HN 0.742 nan 8.380 nan 0.000 0.471 225 D N 0.284 120.705 120.400 0.035 0.000 2.433 225 D HA 0.102 4.742 4.640 0.000 0.000 0.255 225 D C 0.126 176.442 176.300 0.027 0.000 1.226 225 D CA -0.265 53.751 54.000 0.026 0.000 1.015 225 D CB 0.764 41.578 40.800 0.023 0.000 1.091 225 D HN 0.095 nan 8.370 nan 0.000 0.527 226 G N 1.288 110.100 108.800 0.021 0.000 2.563 226 G HA2 0.251 4.211 3.960 0.000 0.000 0.295 226 G HA3 0.251 4.211 3.960 0.000 0.000 0.295 226 G C -0.192 174.722 174.900 0.024 0.000 0.874 226 G CA 0.213 45.326 45.100 0.020 0.000 1.642 226 G HN 0.438 nan 8.290 nan 0.000 0.483 227 E N 1.031 121.251 120.200 0.032 0.000 2.388 227 E HA 0.229 4.579 4.350 0.000 0.000 0.289 227 E C -1.220 175.409 176.600 0.049 0.000 0.944 227 E CA -0.846 55.575 56.400 0.035 0.000 0.792 227 E CB 0.776 30.497 29.700 0.035 0.000 1.239 227 E HN 0.255 nan 8.360 nan 0.000 0.412 228 T N 1.692 116.273 114.554 0.046 0.000 2.744 228 T HA 0.478 4.828 4.350 0.000 0.000 0.291 228 T C -1.806 172.936 174.700 0.070 0.000 0.957 228 T CA -1.216 60.920 62.100 0.060 0.000 1.002 228 T CB 0.721 69.618 68.868 0.048 0.000 0.919 228 T HN 0.350 nan 8.240 nan 0.000 0.468 229 P HA 0.252 nan 4.420 nan 0.000 0.269 229 P C -0.608 176.731 177.300 0.064 0.000 1.215 229 P CA -0.148 63.011 63.100 0.099 0.000 0.780 229 P CB 0.656 32.486 31.700 0.215 0.000 0.898 230 E N -0.006 120.206 120.200 0.020 0.000 2.256 230 E HA 0.446 4.796 4.350 0.000 0.000 0.268 230 E C 0.241 176.826 176.600 -0.025 0.000 0.877 230 E CA -0.560 55.845 56.400 0.007 0.000 0.757 230 E CB 0.820 30.523 29.700 0.004 0.000 1.183 230 E HN 0.713 nan 8.360 nan 0.000 0.418 231 G N 4.208 112.992 108.800 -0.027 0.000 2.147 231 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 231 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 231 G C -0.002 174.828 174.900 -0.117 0.000 1.005 231 G CA 0.385 45.448 45.100 -0.061 0.000 0.713 231 G HN 0.503 nan 8.290 nan 0.000 0.515 232 I N 1.398 121.896 120.570 -0.121 0.000 2.428 232 I HA 0.572 4.742 4.170 0.000 0.000 0.279 232 I C 0.857 176.810 176.117 -0.274 0.000 1.040 232 I CA -0.248 60.904 61.300 -0.248 0.000 1.171 232 I CB 1.175 39.027 38.000 -0.248 0.000 1.312 232 I HN 0.183 nan 8.210 nan 0.000 0.470 233 G N 4.708 113.262 108.800 -0.410 0.000 2.600 233 G HA2 0.824 4.784 3.960 0.000 0.000 0.303 233 G HA3 0.824 4.784 3.960 0.000 0.000 0.303 233 G C -1.390 173.142 174.900 -0.614 0.000 1.253 233 G CA -0.426 44.486 45.100 -0.314 0.000 0.974 233 G HN 0.267 nan 8.290 nan 0.000 0.483 234 F N -0.363 119.580 119.950 -0.012 0.000 2.578 234 F HA 0.730 5.257 4.527 0.000 0.000 0.311 234 F C 0.396 176.274 175.800 0.130 0.000 1.094 234 F CA -0.637 57.359 58.000 -0.006 0.000 0.923 234 F CB 2.773 41.589 39.000 -0.306 0.000 1.230 234 F HN 0.719 nan 8.300 nan 0.000 0.450 235 A N 2.440 125.527 122.820 0.445 0.000 2.469 235 A HA 0.870 5.191 4.320 0.000 0.000 0.299 235 A C -1.246 176.593 177.584 0.425 0.000 1.098 235 A CA -0.745 51.512 52.037 0.365 0.000 0.737 235 A CB 1.202 20.320 19.000 0.197 0.000 1.312 235 A HN 0.692 nan 8.150 nan 0.000 0.414 236 I N 1.969 122.674 120.570 0.226 0.000 2.342 236 I HA 0.287 4.457 4.170 0.000 0.000 0.291 236 I C -2.130 174.008 176.117 0.035 0.000 1.010 236 I CA -1.821 59.477 61.300 -0.002 0.000 1.308 236 I CB 1.556 39.499 38.000 -0.096 0.000 1.400 236 I HN 0.358 nan 8.210 nan 0.000 0.488 237 P HA -0.130 nan 4.420 nan 0.000 0.261 237 P C 0.623 177.918 177.300 -0.008 0.000 1.173 237 P CA 0.177 63.286 63.100 0.015 0.000 0.760 237 P CB 0.163 31.821 31.700 -0.070 0.000 0.783 238 F N 2.621 122.559 119.950 -0.020 0.000 2.373 238 F HA -0.221 4.306 4.527 0.001 0.000 0.300 238 F C 1.758 177.539 175.800 -0.033 0.000 1.080 238 F CA 1.140 59.125 58.000 -0.025 0.000 1.417 238 F CB -0.733 38.254 39.000 -0.021 0.000 1.070 238 F HN 0.204 nan 8.300 nan 0.000 0.546 239 Q N 0.710 120.025 119.800 -0.807 0.000 2.049 239 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 239 Q C 2.319 178.143 176.000 -0.293 0.000 0.971 239 Q CA 1.384 56.802 55.803 -0.642 0.000 0.833 239 Q CB -0.515 27.867 28.738 -0.592 0.000 0.896 239 Q HN 0.551 nan 8.270 nan 0.000 0.434 240 L N -0.020 121.067 121.223 -0.227 0.000 2.046 240 L HA -0.095 4.245 4.340 0.000 0.000 0.208 240 L C 1.948 178.746 176.870 -0.121 0.000 1.077 240 L CA 2.086 56.831 54.840 -0.158 0.000 0.747 240 L CB -1.197 40.764 42.059 -0.163 0.000 0.896 240 L HN 0.305 nan 8.230 nan 0.000 0.432 241 A N -0.999 121.763 122.820 -0.096 0.000 1.986 241 A HA -0.222 4.099 4.320 0.000 0.000 0.220 241 A C 2.202 179.762 177.584 -0.041 0.000 1.171 241 A CA 2.393 54.403 52.037 -0.046 0.000 0.640 241 A CB -0.844 18.164 19.000 0.013 0.000 0.811 241 A HN 0.517 nan 8.150 nan 0.000 0.451 242 T N -1.131 113.392 114.554 -0.052 0.000 2.937 242 T HA -0.026 4.324 4.350 0.000 0.000 0.260 242 T C 1.961 176.621 174.700 -0.067 0.000 1.051 242 T CA 1.365 63.440 62.100 -0.042 0.000 1.141 242 T CB -0.066 68.788 68.868 -0.024 0.000 0.879 242 T HN 0.591 nan 8.240 nan 0.000 0.459 243 K N 0.883 121.232 120.400 -0.085 0.000 2.009 243 K HA -0.071 4.249 4.320 0.000 0.000 0.210 243 K C 2.048 178.605 176.600 -0.072 0.000 1.049 243 K CA 1.273 57.513 56.287 -0.079 0.000 0.929 243 K CB -0.175 32.274 32.500 -0.086 0.000 0.714 243 K HN 0.146 nan 8.250 nan 0.000 0.440 244 I N 1.249 121.775 120.570 -0.073 0.000 2.361 244 I HA -0.261 3.909 4.170 0.000 0.000 0.251 244 I C 2.392 178.469 176.117 -0.068 0.000 1.133 244 I CA 1.236 62.495 61.300 -0.068 0.000 1.413 244 I CB -0.920 37.038 38.000 -0.069 0.000 1.073 244 I HN 0.466 nan 8.210 nan 0.000 0.424 245 M N 1.026 120.585 119.600 -0.069 0.000 2.066 245 M HA -0.242 4.238 4.480 0.000 0.000 0.259 245 M C 1.834 178.063 176.300 -0.118 0.000 1.074 245 M CA 2.037 57.287 55.300 -0.083 0.000 1.114 245 M CB -0.303 32.252 32.600 -0.075 0.000 1.306 245 M HN 0.071 nan 8.290 nan 0.000 0.411 246 D N 0.570 120.898 120.400 -0.119 0.000 2.203 246 D HA -0.193 4.447 4.640 0.000 0.000 0.199 246 D C 1.891 178.127 176.300 -0.107 0.000 0.997 246 D CA 1.428 55.349 54.000 -0.131 0.000 0.863 246 D CB -0.314 40.427 40.800 -0.099 0.000 0.928 246 D HN 0.498 nan 8.370 nan 0.000 0.458 247 K N 0.042 120.392 120.400 -0.083 0.000 2.062 247 K HA 0.021 4.341 4.320 0.000 0.000 0.205 247 K C 2.365 178.927 176.600 -0.063 0.000 1.051 247 K CA 0.353 56.602 56.287 -0.064 0.000 0.941 247 K CB -0.056 32.413 32.500 -0.053 0.000 0.719 247 K HN 0.119 nan 8.250 nan 0.000 0.440 248 L N 0.905 122.087 121.223 -0.068 0.000 2.083 248 L HA -0.175 4.165 4.340 0.000 0.000 0.209 248 L C 2.294 179.126 176.870 -0.063 0.000 1.083 248 L CA 1.097 55.904 54.840 -0.056 0.000 0.752 248 L CB -0.349 41.681 42.059 -0.049 0.000 0.899 248 L HN 0.212 nan 8.230 nan 0.000 0.433 249 I N -0.182 120.319 120.570 -0.115 0.000 2.315 249 I HA -0.274 3.896 4.170 0.000 0.000 0.248 249 I C 2.787 178.850 176.117 -0.089 0.000 1.117 249 I CA 1.125 62.334 61.300 -0.151 0.000 1.404 249 I CB -0.197 37.588 38.000 -0.358 0.000 1.071 249 I HN 0.336 nan 8.210 nan 0.000 0.419 250 R N 1.187 121.639 120.500 -0.079 0.000 2.051 250 R HA -0.070 4.271 4.340 0.000 0.000 0.225 250 R C 1.140 177.422 176.300 -0.030 0.000 1.155 250 R CA 1.635 57.704 56.100 -0.050 0.000 0.945 250 R CB -0.441 29.828 30.300 -0.051 0.000 0.840 250 R HN 0.130 nan 8.270 nan 0.000 0.432 251 D N -0.056 120.327 120.400 -0.029 0.000 2.336 251 D HA 0.151 4.791 4.640 0.000 0.000 0.228 251 D C 0.573 176.864 176.300 -0.014 0.000 1.120 251 D CA 0.794 54.783 54.000 -0.018 0.000 0.839 251 D CB 0.643 41.433 40.800 -0.017 0.000 0.932 251 D HN 0.669 nan 8.370 nan 0.000 0.509 252 G N 2.236 111.028 108.800 -0.014 0.000 2.216 252 G HA2 -0.347 3.613 3.960 0.000 0.000 0.269 252 G HA3 -0.347 3.613 3.960 0.000 0.000 0.269 252 G C 0.598 175.491 174.900 -0.011 0.000 0.981 252 G CA 1.211 46.307 45.100 -0.006 0.000 0.658 252 G HN 0.566 nan 8.290 nan 0.000 0.539 253 R N -2.397 118.091 120.500 -0.019 0.000 3.000 253 R HA 0.345 4.685 4.340 0.000 0.000 0.280 253 R C -1.613 174.670 176.300 -0.029 0.000 0.950 253 R CA -0.093 55.992 56.100 -0.024 0.000 0.822 253 R CB -0.033 30.255 30.300 -0.020 0.000 1.445 253 R HN 0.474 nan 8.270 nan 0.000 0.492 254 V N 2.217 122.110 119.914 -0.035 0.000 2.408 254 V HA 0.371 4.491 4.120 0.000 0.000 0.267 254 V C 0.655 176.737 176.094 -0.020 0.000 1.047 254 V CA -0.383 61.896 62.300 -0.035 0.000 0.937 254 V CB 0.785 32.578 31.823 -0.050 0.000 0.999 254 V HN 0.425 nan 8.190 nan 0.000 0.472 255 I N 6.702 127.267 120.570 -0.009 0.000 2.282 255 I HA 0.357 4.527 4.170 0.000 0.000 0.290 255 I C 0.532 176.666 176.117 0.027 0.000 1.090 255 I CA -0.047 61.258 61.300 0.008 0.000 1.231 255 I CB 0.231 38.233 38.000 0.003 0.000 1.434 255 I HN 0.494 nan 8.210 nan 0.000 0.487 256 R N 4.141 124.680 120.500 0.064 0.000 2.338 256 R HA 0.446 4.786 4.340 0.000 0.000 0.317 256 R C 0.519 176.890 176.300 0.118 0.000 0.968 256 R CA -0.559 55.613 56.100 0.119 0.000 0.849 256 R CB 1.859 32.304 30.300 0.241 0.000 1.128 256 R HN 0.680 nan 8.270 nan 0.000 0.448 282 I N -0.129 120.436 120.570 -0.007 0.000 2.599 282 I HA 0.924 5.094 4.170 0.000 0.000 0.285 282 I C -0.783 175.328 176.117 -0.010 0.000 1.168 282 I CA -0.555 60.739 61.300 -0.009 0.000 1.060 282 I CB 0.950 38.943 38.000 -0.011 0.000 1.249 282 I HN 1.644 nan 8.210 nan 0.000 0.442 283 V N 4.620 124.528 119.914 -0.010 0.000 2.686 283 V HA 0.826 4.946 4.120 0.000 0.000 0.306 283 V C 0.075 176.162 176.094 -0.011 0.000 1.065 283 V CA -1.211 61.083 62.300 -0.010 0.000 0.894 283 V CB 1.692 33.510 31.823 -0.008 0.000 1.004 283 V HN 1.249 nan 8.190 nan 0.000 0.424 284 V N 5.232 125.138 119.914 -0.013 0.000 2.673 284 V HA 0.172 4.292 4.120 0.000 0.000 0.303 284 V C 0.559 176.646 176.094 -0.012 0.000 1.046 284 V CA 0.289 62.580 62.300 -0.015 0.000 1.126 284 V CB 0.133 31.947 31.823 -0.016 0.000 0.934 284 V HN 1.038 nan 8.190 nan 0.000 0.487 303 L N -0.730 120.488 121.223 -0.008 0.000 2.422 303 L HA 0.828 5.168 4.340 0.000 0.000 0.264 303 L C -0.007 176.857 176.870 -0.009 0.000 0.984 303 L CA -0.545 54.290 54.840 -0.009 0.000 0.819 303 L CB 1.043 43.098 42.059 -0.007 0.000 1.330 303 L HN 1.061 nan 8.230 nan 0.000 0.410 304 I N 1.952 122.516 120.570 -0.010 0.000 2.354 304 I HA 0.722 4.892 4.170 0.000 0.000 0.286 304 I C 1.481 177.592 176.117 -0.010 0.000 1.007 304 I CA 0.104 61.397 61.300 -0.011 0.000 1.167 304 I CB 0.361 38.353 38.000 -0.014 0.000 1.320 304 I HN 1.896 nan 8.210 nan 0.000 0.458 305 I N 2.751 123.315 120.570 -0.009 0.000 2.226 305 I HA 0.374 4.544 4.170 0.000 0.000 0.245 305 I C 1.397 177.509 176.117 -0.008 0.000 1.100 305 I CA 2.292 63.587 61.300 -0.008 0.000 1.374 305 I CB -1.006 36.990 38.000 -0.007 0.000 1.057 305 I HN 1.728 nan 8.210 nan 0.000 0.413 306 S N -2.028 113.667 115.700 -0.010 0.000 2.752 306 S HA 0.805 5.275 4.470 0.000 0.000 0.284 306 S C -0.640 173.952 174.600 -0.012 0.000 1.189 306 S CA 0.073 58.267 58.200 -0.010 0.000 0.835 306 S CB 1.075 64.270 63.200 -0.009 0.000 1.192 306 S HN 0.900 nan 8.310 nan 0.000 0.506 307 V N 1.604 121.511 119.914 -0.013 0.000 2.962 307 V HA 0.538 4.658 4.120 0.000 0.000 0.313 307 V C 0.736 176.822 176.094 -0.013 0.000 1.099 307 V CA -0.105 62.186 62.300 -0.014 0.000 0.971 307 V CB 1.481 33.294 31.823 -0.017 0.000 1.028 307 V HN 1.178 nan 8.190 nan 0.000 0.430 308 D N 2.334 122.726 120.400 -0.013 0.000 4.472 308 D HA -0.285 4.355 4.640 0.000 0.000 0.293 308 D C 0.561 176.855 176.300 -0.010 0.000 0.500 308 D CA 2.747 56.740 54.000 -0.012 0.000 1.076 308 D CB -0.309 40.484 40.800 -0.012 0.000 0.581 308 D HN 0.773 nan 8.370 nan 0.000 0.326 309 N N 0.762 119.456 118.700 -0.010 0.000 2.598 309 N HA 0.240 4.980 4.740 0.000 0.000 0.295 309 N C -1.067 174.438 175.510 -0.008 0.000 1.729 309 N CA -0.233 52.811 53.050 -0.009 0.000 0.877 309 N CB 1.638 40.120 38.487 -0.008 0.000 1.405 309 N HN 0.176 nan 8.380 nan 0.000 0.491 310 K N 0.685 121.079 120.400 -0.009 0.000 2.562 310 K HA 0.468 4.788 4.320 0.000 0.000 0.267 310 K C -2.838 173.757 176.600 -0.009 0.000 0.938 310 K CA -1.373 54.909 56.287 -0.009 0.000 0.840 310 K CB 1.673 34.167 32.500 -0.009 0.000 1.390 310 K HN -0.200 nan 8.250 nan 0.000 0.428 311 P HA -0.007 nan 4.420 nan 0.000 0.269 311 P C -1.244 176.051 177.300 -0.009 0.000 1.185 311 P CA 0.311 63.407 63.100 -0.007 0.000 0.769 311 P CB 0.534 32.230 31.700 -0.006 0.000 0.809 319 M N 2.546 122.135 119.600 -0.018 0.000 2.748 319 M HA 0.059 4.539 4.480 0.000 0.000 0.241 319 M C 0.963 177.249 176.300 -0.023 0.000 1.080 319 M CA 1.088 56.372 55.300 -0.027 0.000 1.068 319 M CB -0.737 31.848 32.600 -0.025 0.000 1.536 319 M HN 0.243 nan 8.290 nan 0.000 0.540 320 D N -0.779 119.613 120.400 -0.015 0.000 2.323 320 D HA -0.050 4.590 4.640 0.000 0.000 0.218 320 D C 1.530 177.824 176.300 -0.010 0.000 0.973 320 D CA 0.604 54.600 54.000 -0.008 0.000 0.890 320 D CB 0.261 41.056 40.800 -0.009 0.000 1.011 320 D HN 0.432 nan 8.370 nan 0.000 0.499 321 Q N 0.619 120.410 119.800 -0.015 0.000 2.084 321 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 321 Q C 2.329 178.320 176.000 -0.016 0.000 0.978 321 Q CA 0.841 56.635 55.803 -0.015 0.000 0.844 321 Q CB -0.127 28.602 28.738 -0.016 0.000 0.898 321 Q HN 0.128 nan 8.270 nan 0.000 0.426 322 V N 1.188 121.088 119.914 -0.023 0.000 2.311 322 V HA -0.373 3.747 4.120 0.000 0.000 0.256 322 V C 2.066 178.147 176.094 -0.022 0.000 1.077 322 V CA 2.422 64.704 62.300 -0.030 0.000 1.067 322 V CB -0.664 31.128 31.823 -0.050 0.000 0.659 322 V HN 0.463 nan 8.190 nan 0.000 0.451 323 A N -0.815 121.999 122.820 -0.009 0.000 1.968 323 A HA -0.123 4.197 4.320 0.000 0.000 0.217 323 A C 1.932 179.524 177.584 0.013 0.000 1.169 323 A CA 1.466 53.514 52.037 0.018 0.000 0.638 323 A CB -0.472 18.564 19.000 0.059 0.000 0.812 323 A HN 0.628 nan 8.150 nan 0.000 0.446 324 E N -0.028 120.173 120.200 0.001 0.000 2.321 324 E HA 0.119 4.470 4.350 0.000 0.000 0.189 324 E C 0.893 177.488 176.600 -0.008 0.000 1.125 324 E CA -0.025 56.371 56.400 -0.006 0.000 1.005 324 E CB -0.309 29.384 29.700 -0.012 0.000 1.140 324 E HN 0.495 nan 8.360 nan 0.000 0.457 325 I N -0.054 120.512 120.570 -0.006 0.000 3.700 325 I HA 0.292 4.462 4.170 0.000 0.000 0.232 325 I C 0.506 176.619 176.117 -0.006 0.000 1.033 325 I CA 0.365 61.660 61.300 -0.008 0.000 1.525 325 I CB -0.301 37.692 38.000 -0.010 0.000 1.411 325 I HN 0.087 nan 8.210 nan 0.000 0.458 326 R N 0.481 120.979 120.500 -0.004 0.000 5.875 326 R HA 0.052 4.392 4.340 0.000 0.000 0.281 326 R C -2.834 173.465 176.300 -0.001 0.000 0.784 326 R CA -0.732 55.367 56.100 -0.002 0.000 1.503 326 R CB 0.038 30.335 30.300 -0.004 0.000 1.352 326 R HN -0.014 nan 8.270 nan 0.000 0.703 327 P HA -0.020 nan 4.420 nan 0.000 0.259 327 P C 0.597 177.897 177.300 -0.000 0.000 1.155 327 P CA 2.290 65.392 63.100 0.003 0.000 0.759 327 P CB 0.556 32.262 31.700 0.010 0.000 0.753 328 G N 1.445 110.243 108.800 -0.002 0.000 2.163 328 G HA2 -0.186 3.775 3.960 0.000 0.000 0.213 328 G HA3 -0.186 3.775 3.960 0.000 0.000 0.213 328 G C 0.151 175.048 174.900 -0.005 0.000 0.991 328 G CA -0.277 44.821 45.100 -0.003 0.000 0.653 328 G HN 0.555 nan 8.290 nan 0.000 0.518 329 S N 0.099 115.795 115.700 -0.007 0.000 2.457 329 S HA 0.646 5.116 4.470 0.000 0.000 0.289 329 S C 0.458 175.052 174.600 -0.010 0.000 1.163 329 S CA -0.485 57.711 58.200 -0.008 0.000 1.078 329 S CB 2.259 65.454 63.200 -0.008 0.000 0.987 329 S HN 0.597 nan 8.310 nan 0.000 0.482 330 V N 3.113 123.022 119.914 -0.009 0.000 2.644 330 V HA 0.898 5.018 4.120 0.000 0.000 0.295 330 V C 0.598 176.686 176.094 -0.010 0.000 1.053 330 V CA -0.333 61.961 62.300 -0.010 0.000 0.987 330 V CB 0.952 32.770 31.823 -0.008 0.000 1.006 330 V HN 0.876 nan 8.190 nan 0.000 0.472 331 I N 3.018 123.581 120.570 -0.012 0.000 2.984 331 I HA 0.856 5.026 4.170 0.000 0.000 0.303 331 I C -2.823 173.287 176.117 -0.012 0.000 1.381 331 I CA -2.146 59.147 61.300 -0.012 0.000 0.988 331 I CB 2.024 40.016 38.000 -0.013 0.000 1.307 331 I HN 0.608 nan 8.210 nan 0.000 0.460 345 Q N 0.975 120.769 119.800 -0.009 0.000 2.509 345 Q HA 0.663 5.003 4.340 0.000 0.000 0.230 345 Q C -1.548 174.445 176.000 -0.011 0.000 1.089 345 Q CA -0.321 55.476 55.803 -0.009 0.000 0.901 345 Q CB 1.086 29.819 28.738 -0.008 0.000 1.208 345 Q HN 0.813 nan 8.270 nan 0.000 0.529 346 V N 3.048 122.954 119.914 -0.013 0.000 2.459 346 V HA 0.449 4.569 4.120 0.000 0.000 0.295 346 V C -0.110 175.975 176.094 -0.015 0.000 1.029 346 V CA -0.601 61.690 62.300 -0.015 0.000 0.874 346 V CB 1.990 33.802 31.823 -0.019 0.000 0.985 346 V HN 0.650 nan 8.190 nan 0.000 0.438 347 T N 4.509 119.054 114.554 -0.015 0.000 2.770 347 T HA 0.705 5.055 4.350 0.000 0.000 0.283 347 T C 0.186 174.876 174.700 -0.016 0.000 0.988 347 T CA -0.030 62.062 62.100 -0.013 0.000 0.957 347 T CB 1.212 70.074 68.868 -0.010 0.000 0.930 347 T HN 0.742 nan 8.240 nan 0.000 0.443 348 I N 1.971 122.531 120.570 -0.017 0.000 2.834 348 I HA 0.866 5.036 4.170 0.000 0.000 0.305 348 I C 0.139 176.249 176.117 -0.011 0.000 1.008 348 I CA -0.669 60.619 61.300 -0.021 0.000 1.273 348 I CB 0.851 38.836 38.000 -0.025 0.000 1.432 348 I HN 0.875 nan 8.210 nan 0.000 0.557 349 Q N 0.193 119.988 119.800 -0.009 0.000 2.841 349 Q HA 0.335 4.676 4.340 0.000 0.000 0.309 349 Q C -1.185 174.827 176.000 0.021 0.000 0.868 349 Q CA -0.737 55.069 55.803 0.005 0.000 0.760 349 Q CB 1.081 29.822 28.738 0.005 0.000 1.454 349 Q HN 0.852 nan 8.270 nan 0.000 0.449 350 E N 0.848 121.071 120.200 0.038 0.000 2.721 350 E HA -0.227 4.123 4.350 0.000 0.000 0.284 350 E C -0.936 175.742 176.600 0.129 0.000 1.053 350 E CA 1.189 57.633 56.400 0.073 0.000 1.015 350 E CB 0.044 29.777 29.700 0.055 0.000 1.051 350 E HN 0.552 nan 8.360 nan 0.000 0.465 351 Y N 1.854 122.148 120.300 -0.009 0.000 2.638 351 Y HA 0.254 4.804 4.550 0.000 0.000 0.367 351 Y C -2.011 173.884 175.900 -0.008 0.000 1.001 351 Y CA -2.140 55.955 58.100 -0.009 0.000 1.133 351 Y CB 0.686 39.139 38.460 -0.012 0.000 1.199 351 Y HN 0.338 nan 8.280 nan 0.000 0.642 352 P HA 0.560 nan 4.420 nan 0.000 0.277 352 P C -0.534 176.818 177.300 0.087 0.000 1.271 352 P CA 0.295 63.448 63.100 0.089 0.000 0.795 352 P CB 0.887 32.625 31.700 0.064 0.000 1.101 353 A N 0.000 122.837 122.820 0.028 0.000 2.254 353 A HA 0.000 4.320 4.320 0.000 0.000 0.244 353 A CA 0.000 52.050 52.037 0.021 0.000 0.836 353 A CB 0.000 19.031 19.000 0.051 0.000 0.831 353 A HN 0.000 nan 8.150 nan 0.000 0.486