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 3izs_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKYIQTEQQI EVPEGVTVSI KSRIVKVVGP RGTLTKNLKH IDVTFTKVNN DATA SEQUENCE QLIKVAVHNG GRKHVAALRT VKSLVDNMIT GVTKGYKYKM RYVYAHFPIN DATA SEQUENCE VNIVEKDGAK FIEVRNFLGD KKIRNVPVRD GVTIEFSTNV KDEIVLSGNS DATA SEQUENCE VEDVSQNAAD LQQICRVRNK DIRKFLDGIY VSHKGFITED L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 K N 0.563 120.937 120.400 -0.044 0.000 2.127 2 K HA 0.567 4.887 4.320 0.000 0.000 0.240 2 K C -0.988 175.644 176.600 0.054 0.000 1.024 2 K CA -0.004 56.267 56.287 -0.028 0.000 0.918 2 K CB 1.735 34.114 32.500 -0.201 0.000 1.108 2 K HN 0.148 nan 8.250 nan 0.000 0.485 3 Y N -1.074 119.172 120.300 -0.090 0.000 3.141 3 Y HA 0.521 5.071 4.550 0.000 0.000 0.290 3 Y C -0.830 174.995 175.900 -0.124 0.000 1.817 3 Y CA -1.088 56.962 58.100 -0.083 0.000 1.067 3 Y CB 1.749 40.172 38.460 -0.061 0.000 1.645 3 Y HN 0.417 nan 8.280 nan 0.000 0.470 4 I N 0.546 121.132 120.570 0.026 0.000 3.181 4 I HA 0.254 4.425 4.170 0.000 0.000 0.311 4 I C -1.674 174.132 176.117 -0.518 0.000 1.287 4 I CA -0.530 60.630 61.300 -0.235 0.000 0.958 4 I CB 2.553 40.474 38.000 -0.131 0.000 1.294 4 I HN 0.640 nan 8.210 nan 0.000 0.467 5 Q N 1.264 120.824 119.800 -0.400 0.000 2.626 5 Q HA 0.678 5.018 4.340 0.000 0.000 0.300 5 Q C -1.418 174.445 176.000 -0.228 0.000 0.988 5 Q CA -0.324 55.234 55.803 -0.408 0.000 0.761 5 Q CB 2.349 30.908 28.738 -0.298 0.000 1.494 5 Q HN 0.687 nan 8.270 nan 0.000 0.439 6 T N -1.059 113.398 114.554 -0.162 0.000 2.681 6 T HA 0.550 4.900 4.350 0.000 0.000 0.296 6 T C -1.444 173.230 174.700 -0.042 0.000 1.157 6 T CA -0.548 61.501 62.100 -0.085 0.000 1.025 6 T CB 1.017 69.840 68.868 -0.076 0.000 1.441 6 T HN 0.560 nan 8.240 nan 0.000 0.504 7 E N 1.156 121.347 120.200 -0.015 0.000 2.242 7 E HA 0.498 4.848 4.350 0.000 0.000 0.275 7 E C -0.775 175.834 176.600 0.014 0.000 1.002 7 E CA -0.731 55.674 56.400 0.007 0.000 0.841 7 E CB 1.587 31.293 29.700 0.008 0.000 1.109 7 E HN 0.436 nan 8.360 nan 0.000 0.394 8 Q N 1.485 121.305 119.800 0.033 0.000 2.356 8 Q HA 0.355 4.695 4.340 0.000 0.000 0.270 8 Q C -0.955 175.076 176.000 0.051 0.000 1.058 8 Q CA -0.623 55.203 55.803 0.040 0.000 0.802 8 Q CB 2.506 31.272 28.738 0.047 0.000 1.303 8 Q HN 0.369 nan 8.270 nan 0.000 0.444 9 Q N 1.767 121.593 119.800 0.043 0.000 2.331 9 Q HA 0.638 4.978 4.340 0.000 0.000 0.272 9 Q C -1.327 174.700 176.000 0.046 0.000 1.062 9 Q CA -0.613 55.215 55.803 0.042 0.000 0.806 9 Q CB 3.005 31.756 28.738 0.022 0.000 1.312 9 Q HN 0.570 nan 8.270 nan 0.000 0.431 10 I N 1.400 122.004 120.570 0.056 0.000 2.545 10 I HA 0.272 4.442 4.170 0.000 0.000 0.292 10 I C -0.909 175.236 176.117 0.046 0.000 1.040 10 I CA -0.751 60.583 61.300 0.057 0.000 1.068 10 I CB 1.967 40.013 38.000 0.076 0.000 1.251 10 I HN 0.583 nan 8.210 nan 0.000 0.424 11 E N 5.326 125.547 120.200 0.036 0.000 2.373 11 E HA 0.248 4.598 4.350 0.000 0.000 0.267 11 E C -0.655 175.967 176.600 0.035 0.000 1.032 11 E CA -0.210 56.208 56.400 0.028 0.000 0.889 11 E CB 1.059 30.772 29.700 0.022 0.000 0.984 11 E HN 0.371 nan 8.360 nan 0.000 0.425 12 V N 0.856 120.787 119.914 0.029 0.000 2.509 12 V HA 0.589 4.709 4.120 0.000 0.000 0.284 12 V C -2.318 173.793 176.094 0.028 0.000 1.047 12 V CA -2.096 60.225 62.300 0.034 0.000 0.952 12 V CB 1.136 32.975 31.823 0.028 0.000 0.988 12 V HN 0.472 nan 8.190 nan 0.000 0.469 13 P HA 0.275 nan 4.420 nan 0.000 0.276 13 P C 0.752 178.066 177.300 0.023 0.000 1.244 13 P CA -0.318 62.798 63.100 0.027 0.000 0.801 13 P CB 0.852 32.571 31.700 0.031 0.000 1.006 14 E N 1.178 121.389 120.200 0.018 0.000 2.118 14 E HA -0.165 4.185 4.350 0.000 0.000 0.195 14 E C 1.877 178.488 176.600 0.018 0.000 0.992 14 E CA 1.536 57.945 56.400 0.016 0.000 0.804 14 E CB -0.626 29.081 29.700 0.013 0.000 0.741 14 E HN 0.677 nan 8.360 nan 0.000 0.458 15 G N 0.477 109.289 108.800 0.020 0.000 2.470 15 G HA2 -0.100 3.860 3.960 0.000 0.000 0.220 15 G HA3 -0.100 3.860 3.960 0.000 0.000 0.220 15 G C 0.622 175.537 174.900 0.026 0.000 1.121 15 G CA 0.524 45.638 45.100 0.022 0.000 0.766 15 G HN 0.108 nan 8.290 nan 0.000 0.553 16 V N -0.230 119.702 119.914 0.029 0.000 2.547 16 V HA 0.610 4.730 4.120 0.000 0.000 0.299 16 V C 0.075 176.185 176.094 0.027 0.000 1.040 16 V CA -0.627 61.693 62.300 0.033 0.000 0.913 16 V CB 1.751 33.600 31.823 0.043 0.000 0.992 16 V HN 0.068 nan 8.190 nan 0.000 0.449 17 T N 3.276 117.846 114.554 0.026 0.000 2.908 17 T HA 0.772 5.122 4.350 0.000 0.000 0.290 17 T C -1.096 173.619 174.700 0.025 0.000 1.034 17 T CA -0.314 61.798 62.100 0.020 0.000 1.010 17 T CB 1.657 70.534 68.868 0.015 0.000 1.068 17 T HN 0.415 nan 8.240 nan 0.000 0.481 18 V N 2.530 122.455 119.914 0.018 0.000 2.962 18 V HA 0.805 4.926 4.120 0.000 0.000 0.313 18 V C -0.582 175.516 176.094 0.006 0.000 1.099 18 V CA -0.716 61.596 62.300 0.020 0.000 0.971 18 V CB 2.552 34.388 31.823 0.022 0.000 1.028 18 V HN 0.999 nan 8.190 nan 0.000 0.430 19 S N 2.739 118.444 115.700 0.007 0.000 2.546 19 S HA 0.721 5.191 4.470 0.000 0.000 0.272 19 S C -1.077 173.521 174.600 -0.003 0.000 1.140 19 S CA -0.361 57.838 58.200 -0.002 0.000 0.920 19 S CB 1.904 65.105 63.200 0.002 0.000 1.083 19 S HN 0.684 nan 8.310 nan 0.000 0.476 20 I N 2.692 123.252 120.570 -0.016 0.000 2.582 20 I HA 0.647 4.817 4.170 0.000 0.000 0.292 20 I C -1.238 174.871 176.117 -0.013 0.000 1.066 20 I CA -0.445 60.845 61.300 -0.018 0.000 1.053 20 I CB 1.465 39.434 38.000 -0.052 0.000 1.241 20 I HN 0.610 nan 8.210 nan 0.000 0.421 21 K N 5.962 126.361 120.400 -0.002 0.000 2.535 21 K HA 0.635 4.955 4.320 0.000 0.000 0.250 21 K C -0.472 176.132 176.600 0.007 0.000 0.948 21 K CA -0.143 56.144 56.287 -0.000 0.000 0.796 21 K CB 1.586 34.088 32.500 0.003 0.000 1.216 21 K HN 0.881 nan 8.250 nan 0.000 0.432 22 S N 1.780 117.484 115.700 0.006 0.000 3.426 22 S HA -0.191 4.279 4.470 0.000 0.000 0.630 22 S C 0.659 175.273 174.600 0.024 0.000 2.670 22 S CA 0.400 58.608 58.200 0.014 0.000 3.374 22 S CB -0.702 62.507 63.200 0.016 0.000 0.296 22 S HN 0.862 nan 8.310 nan 0.000 1.445 23 R N 0.629 121.151 120.500 0.037 0.000 2.275 23 R HA 0.302 4.642 4.340 0.000 0.000 0.199 23 R C 0.868 177.211 176.300 0.073 0.000 0.989 23 R CA 0.365 56.501 56.100 0.060 0.000 1.016 23 R CB -0.410 29.927 30.300 0.061 0.000 0.918 23 R HN 0.627 nan 8.270 nan 0.000 0.473 24 I N 1.036 121.638 120.570 0.053 0.000 2.385 24 I HA 0.160 4.330 4.170 0.000 0.000 0.294 24 I C -0.754 175.397 176.117 0.056 0.000 0.988 24 I CA -0.524 60.809 61.300 0.055 0.000 1.265 24 I CB 1.592 39.615 38.000 0.037 0.000 1.388 24 I HN -0.294 nan 8.210 nan 0.000 0.480 25 V N 7.975 127.934 119.914 0.076 0.000 2.680 25 V HA 0.507 4.627 4.120 0.000 0.000 0.309 25 V C -0.817 175.315 176.094 0.064 0.000 1.052 25 V CA -0.573 61.774 62.300 0.078 0.000 0.908 25 V CB 2.042 33.955 31.823 0.149 0.000 1.001 25 V HN 0.697 nan 8.190 nan 0.000 0.431 26 K N 4.721 125.149 120.400 0.047 0.000 2.244 26 K HA 0.729 5.049 4.320 0.000 0.000 0.260 26 K C -1.502 175.127 176.600 0.049 0.000 0.951 26 K CA -0.655 55.657 56.287 0.042 0.000 0.826 26 K CB 2.273 34.790 32.500 0.028 0.000 1.108 26 K HN 0.476 nan 8.250 nan 0.000 0.433 27 V N 3.279 123.226 119.914 0.055 0.000 2.487 27 V HA 0.409 4.529 4.120 0.000 0.000 0.298 27 V C -0.605 175.519 176.094 0.049 0.000 1.028 27 V CA -0.844 61.492 62.300 0.061 0.000 0.860 27 V CB 1.867 33.738 31.823 0.079 0.000 0.991 27 V HN 0.478 nan 8.190 nan 0.000 0.427 28 V N 3.209 123.149 119.914 0.044 0.000 2.789 28 V HA 1.026 5.146 4.120 0.000 0.000 0.311 28 V C 0.363 176.480 176.094 0.038 0.000 1.073 28 V CA -0.086 62.236 62.300 0.036 0.000 0.921 28 V CB 1.799 33.639 31.823 0.028 0.000 1.009 28 V HN 1.053 nan 8.190 nan 0.000 0.426 29 G N 2.551 111.374 108.800 0.037 0.000 2.663 29 G HA2 0.622 4.582 3.960 0.000 0.000 0.299 29 G HA3 0.622 4.582 3.960 0.000 0.000 0.299 29 G C -2.401 172.517 174.900 0.032 0.000 1.372 29 G CA -0.398 44.724 45.100 0.036 0.000 0.781 29 G HN 0.442 nan 8.290 nan 0.000 0.491 30 P HA -0.127 nan 4.420 nan 0.000 0.218 30 P C 1.429 178.746 177.300 0.028 0.000 1.148 30 P CA 0.631 63.746 63.100 0.026 0.000 0.822 30 P CB 0.303 32.017 31.700 0.024 0.000 0.784 31 R N 0.420 120.941 120.500 0.035 0.000 2.115 31 R HA 0.073 4.413 4.340 0.000 0.000 0.226 31 R C 1.212 177.533 176.300 0.035 0.000 1.100 31 R CA 1.621 57.743 56.100 0.038 0.000 0.980 31 R CB -0.351 29.980 30.300 0.051 0.000 0.875 31 R HN 0.343 nan 8.270 nan 0.000 0.445 32 G N -1.591 107.231 108.800 0.036 0.000 2.356 32 G HA2 -0.079 3.881 3.960 0.000 0.000 0.266 32 G HA3 -0.079 3.881 3.960 0.000 0.000 0.266 32 G C -1.358 173.562 174.900 0.035 0.000 1.312 32 G CA -0.125 44.993 45.100 0.031 0.000 0.922 32 G HN 0.124 nan 8.290 nan 0.000 0.480 33 T N -0.602 113.970 114.554 0.030 0.000 2.932 33 T HA 0.761 5.111 4.350 0.000 0.000 0.289 33 T C -1.203 173.515 174.700 0.030 0.000 1.039 33 T CA -0.444 61.675 62.100 0.031 0.000 1.024 33 T CB 1.297 70.180 68.868 0.024 0.000 1.090 33 T HN 1.052 nan 8.240 nan 0.000 0.496 34 L N 2.742 123.985 121.223 0.033 0.000 2.470 34 L HA 0.617 4.958 4.340 0.000 0.000 0.268 34 L C -1.062 175.827 176.870 0.032 0.000 0.964 34 L CA -0.370 54.488 54.840 0.030 0.000 0.839 34 L CB 2.290 44.371 42.059 0.036 0.000 1.276 34 L HN 0.691 nan 8.230 nan 0.000 0.403 35 T N 2.987 117.556 114.554 0.024 0.000 2.812 35 T HA 0.617 4.967 4.350 0.000 0.000 0.282 35 T C -0.960 173.753 174.700 0.022 0.000 0.990 35 T CA -0.653 61.464 62.100 0.028 0.000 0.960 35 T CB 1.855 70.737 68.868 0.023 0.000 0.948 35 T HN 0.338 nan 8.240 nan 0.000 0.438 36 K N 2.117 122.536 120.400 0.033 0.000 2.512 36 K HA 0.496 4.816 4.320 0.000 0.000 0.263 36 K C -1.422 175.203 176.600 0.041 0.000 0.966 36 K CA -0.866 55.435 56.287 0.023 0.000 0.851 36 K CB 1.563 34.066 32.500 0.005 0.000 1.395 36 K HN 0.420 nan 8.250 nan 0.000 0.440 37 N N 3.534 122.253 118.700 0.031 0.000 2.476 37 N HA 0.226 4.966 4.740 0.000 0.000 0.257 37 N C -0.167 175.369 175.510 0.043 0.000 0.970 37 N CA -0.152 52.925 53.050 0.045 0.000 0.938 37 N CB 0.899 39.407 38.487 0.035 0.000 1.144 37 N HN 0.531 nan 8.380 nan 0.000 0.500 38 L N 2.771 124.039 121.223 0.074 0.000 2.552 38 L HA 0.002 4.342 4.340 0.000 0.000 0.227 38 L C 0.743 177.660 176.870 0.079 0.000 1.146 38 L CA 0.284 55.162 54.840 0.064 0.000 0.858 38 L CB -0.715 41.403 42.059 0.099 0.000 0.969 38 L HN 0.505 nan 8.230 nan 0.000 0.451 39 K N 0.166 120.619 120.400 0.088 0.000 2.548 39 K HA -0.064 4.256 4.320 0.000 0.000 0.277 39 K C -0.111 176.581 176.600 0.154 0.000 1.001 39 K CA 0.914 57.262 56.287 0.102 0.000 1.102 39 K CB -0.022 32.519 32.500 0.068 0.000 0.848 39 K HN 0.248 nan 8.250 nan 0.000 0.487 40 H N 1.339 120.422 119.070 0.022 0.000 2.967 40 H HA 0.233 4.789 4.556 0.000 0.000 0.318 40 H C -1.193 174.149 175.328 0.023 0.000 1.375 40 H CA -1.070 54.982 56.048 0.006 0.000 1.132 40 H CB 1.256 31.013 29.762 -0.008 0.000 1.848 40 H HN 0.732 nan 8.280 nan 0.000 0.524 41 I N 2.445 122.673 120.570 -0.569 0.000 2.452 41 I HA 0.021 4.191 4.170 0.000 0.000 0.287 41 I C -0.322 175.736 176.117 -0.098 0.000 1.079 41 I CA 0.308 61.415 61.300 -0.322 0.000 1.387 41 I CB 0.020 37.804 38.000 -0.360 0.000 1.404 41 I HN 0.718 nan 8.210 nan 0.000 0.522 42 D N 3.759 124.180 120.400 0.034 0.000 2.882 42 D HA -0.156 4.484 4.640 0.000 0.000 0.229 42 D C -0.514 175.875 176.300 0.149 0.000 1.167 42 D CA 0.628 54.698 54.000 0.117 0.000 0.759 42 D CB -1.235 39.678 40.800 0.189 0.000 1.088 42 D HN 0.254 nan 8.370 nan 0.000 0.425 43 V N -0.241 119.760 119.914 0.145 0.000 2.628 43 V HA 0.574 4.694 4.120 0.000 0.000 0.306 43 V C 0.595 176.776 176.094 0.145 0.000 1.045 43 V CA -0.338 62.069 62.300 0.178 0.000 0.905 43 V CB 2.384 34.362 31.823 0.259 0.000 0.997 43 V HN 0.059 nan 8.190 nan 0.000 0.436 44 T N 3.973 118.607 114.554 0.134 0.000 2.856 44 T HA 0.550 4.900 4.350 0.000 0.000 0.283 44 T C -1.165 173.642 174.700 0.178 0.000 1.008 44 T CA -0.255 61.916 62.100 0.118 0.000 0.997 44 T CB 0.779 69.686 68.868 0.065 0.000 0.992 44 T HN 0.490 nan 8.240 nan 0.000 0.454 45 F N 3.868 123.840 119.950 0.036 0.000 2.363 45 F HA 0.657 5.185 4.527 0.000 0.000 0.366 45 F C 0.296 176.108 175.800 0.021 0.000 1.083 45 F CA -0.754 57.261 58.000 0.025 0.000 1.176 45 F CB -0.200 38.812 39.000 0.021 0.000 1.432 45 F HN 0.635 nan 8.300 nan 0.000 0.482 46 T N 2.435 116.809 114.554 -0.301 0.000 2.847 46 T HA 0.539 4.889 4.350 0.000 0.000 0.279 46 T C -0.351 174.151 174.700 -0.331 0.000 0.984 46 T CA -0.727 61.222 62.100 -0.250 0.000 0.988 46 T CB 0.483 nan 68.868 nan 0.000 1.040 46 T HN 0.455 nan 8.240 nan 0.000 0.528 47 K N 1.194 121.463 120.400 -0.219 0.000 2.316 47 K HA 0.559 4.879 4.320 0.000 0.000 0.267 47 K C -0.959 175.590 176.600 -0.085 0.000 1.025 47 K CA -0.442 55.758 56.287 -0.145 0.000 0.896 47 K CB 1.717 34.152 32.500 -0.109 0.000 1.124 47 K HN 0.292 nan 8.250 nan 0.000 0.451 48 V N 6.031 125.907 119.914 -0.063 0.000 2.322 48 V HA 0.163 4.283 4.120 0.000 0.000 0.258 48 V C -0.349 175.727 176.094 -0.030 0.000 1.074 48 V CA -0.533 61.743 62.300 -0.040 0.000 0.909 48 V CB -0.725 31.080 31.823 -0.030 0.000 1.090 48 V HN 0.918 nan 8.190 nan 0.000 0.486 49 N N 3.251 121.935 118.700 -0.028 0.000 5.488 49 N HA -0.222 4.518 4.740 0.000 0.000 0.373 49 N C -0.031 175.466 175.510 -0.022 0.000 1.258 49 N CA 0.176 53.213 53.050 -0.021 0.000 2.561 49 N CB -0.178 38.301 38.487 -0.013 0.000 0.565 49 N HN 0.695 nan 8.380 nan 0.000 0.714 50 N N 1.973 120.664 118.700 -0.016 0.000 2.671 50 N HA 0.053 4.793 4.740 0.000 0.000 0.274 50 N C 0.328 175.835 175.510 -0.005 0.000 1.188 50 N CA 0.837 53.880 53.050 -0.011 0.000 1.065 50 N CB 0.096 38.579 38.487 -0.006 0.000 1.415 50 N HN 0.457 nan 8.380 nan 0.000 0.511 51 Q N 0.730 120.527 119.800 -0.006 0.000 1.978 51 Q HA 0.190 4.530 4.340 0.000 0.000 0.151 51 Q C -0.931 175.070 176.000 0.001 0.000 0.615 51 Q CA 0.007 55.809 55.803 -0.001 0.000 0.891 51 Q CB 0.526 29.262 28.738 -0.003 0.000 1.073 51 Q HN 0.266 nan 8.270 nan 0.000 0.285 52 L N 1.178 122.397 121.223 -0.007 0.000 2.381 52 L HA 0.579 4.919 4.340 0.000 0.000 0.268 52 L C -1.011 175.841 176.870 -0.029 0.000 0.997 52 L CA -0.541 54.295 54.840 -0.007 0.000 0.818 52 L CB 2.247 44.302 42.059 -0.006 0.000 1.310 52 L HN 0.192 nan 8.230 nan 0.000 0.416 53 I N 2.940 123.495 120.570 -0.025 0.000 2.354 53 I HA 0.543 4.713 4.170 0.000 0.000 0.292 53 I C -0.721 175.371 176.117 -0.042 0.000 0.989 53 I CA -0.119 61.128 61.300 -0.088 0.000 1.188 53 I CB 0.771 38.730 38.000 -0.068 0.000 1.342 53 I HN 0.644 nan 8.210 nan 0.000 0.457 54 K N 6.726 127.073 120.400 -0.088 0.000 2.318 54 K HA 0.736 5.056 4.320 0.000 0.000 0.249 54 K C -1.656 174.960 176.600 0.027 0.000 0.942 54 K CA -0.826 55.457 56.287 -0.007 0.000 0.808 54 K CB 1.954 34.445 32.500 -0.015 0.000 1.189 54 K HN 0.294 nan 8.250 nan 0.000 0.428 55 V N 1.089 121.070 119.914 0.112 0.000 2.487 55 V HA 0.888 5.008 4.120 0.000 0.000 0.298 55 V C -1.303 174.847 176.094 0.094 0.000 1.028 55 V CA -0.215 62.181 62.300 0.160 0.000 0.860 55 V CB 1.046 33.025 31.823 0.260 0.000 0.991 55 V HN 1.136 nan 8.190 nan 0.000 0.427 56 A N 5.433 128.303 122.820 0.084 0.000 2.556 56 A HA 0.986 5.306 4.320 0.000 0.000 0.294 56 A C -1.516 176.110 177.584 0.070 0.000 1.091 56 A CA -0.603 51.467 52.037 0.055 0.000 0.704 56 A CB 2.407 21.429 19.000 0.036 0.000 1.300 56 A HN 1.326 nan 8.150 nan 0.000 0.406 57 V N 0.707 120.650 119.914 0.047 0.000 2.891 57 V HA 0.271 4.391 4.120 0.000 0.000 0.304 57 V C 0.534 176.644 176.094 0.027 0.000 1.171 57 V CA -0.221 62.117 62.300 0.064 0.000 0.943 57 V CB 1.485 33.344 31.823 0.060 0.000 1.037 57 V HN 1.192 nan 8.190 nan 0.000 0.427 58 H N 3.258 122.324 119.070 -0.006 0.000 2.403 58 H HA 0.156 4.713 4.556 0.000 0.000 0.298 58 H C 0.698 175.989 175.328 -0.061 0.000 1.059 58 H CA 2.173 58.205 56.048 -0.028 0.000 1.363 58 H CB 0.335 30.088 29.762 -0.014 0.000 1.410 58 H HN 0.658 nan 8.280 nan 0.000 0.528 59 N N -0.416 118.064 118.700 -0.367 0.000 2.328 59 N HA 0.494 5.234 4.740 0.000 0.000 0.299 59 N C -0.986 174.280 175.510 -0.406 0.000 1.179 59 N CA 0.016 52.761 53.050 -0.509 0.000 0.793 59 N CB 2.130 40.429 38.487 -0.314 0.000 1.366 59 N HN 0.468 nan 8.380 nan 0.000 0.493 60 G N -1.094 107.444 108.800 -0.435 0.000 2.690 60 G HA2 0.706 4.666 3.960 0.000 0.000 0.293 60 G HA3 0.706 4.666 3.960 0.000 0.000 0.293 60 G C -1.061 173.683 174.900 -0.260 0.000 1.399 60 G CA -0.291 44.627 45.100 -0.303 0.000 0.890 60 G HN 0.745 nan 8.290 nan 0.000 0.485 61 G N -0.521 108.266 108.800 -0.023 0.000 2.619 61 G HA2 0.465 4.425 3.960 0.000 0.000 0.305 61 G HA3 0.465 4.425 3.960 0.000 0.000 0.305 61 G C 0.203 175.241 174.900 0.230 0.000 1.330 61 G CA -0.518 44.658 45.100 0.128 0.000 0.789 61 G HN 0.539 nan 8.290 nan 0.000 0.487 62 R N -0.389 120.214 120.500 0.173 0.000 2.081 62 R HA 0.055 4.395 4.340 0.000 0.000 0.235 62 R C 2.341 178.729 176.300 0.146 0.000 1.131 62 R CA 1.421 57.602 56.100 0.136 0.000 0.960 62 R CB -0.231 30.118 30.300 0.082 0.000 0.856 62 R HN 0.396 nan 8.270 nan 0.000 0.436 63 K N -0.200 120.301 120.400 0.169 0.000 2.057 63 K HA -0.094 4.226 4.320 0.000 0.000 0.207 63 K C 1.819 178.458 176.600 0.065 0.000 1.049 63 K CA 1.618 57.961 56.287 0.093 0.000 0.931 63 K CB -0.235 32.293 32.500 0.045 0.000 0.714 63 K HN 0.411 nan 8.250 nan 0.000 0.440 64 H N -0.793 118.358 119.070 0.135 0.000 2.321 64 H HA -0.079 4.477 4.556 0.000 0.000 0.300 64 H C 2.041 177.431 175.328 0.103 0.000 1.087 64 H CA 1.718 57.869 56.048 0.172 0.000 1.319 64 H CB -0.081 29.750 29.762 0.115 0.000 1.379 64 H HN -0.003 nan 8.280 nan 0.000 0.501 65 V N 1.331 121.375 119.914 0.218 0.000 2.343 65 V HA -0.236 3.884 4.120 0.000 0.000 0.247 65 V C 2.862 178.997 176.094 0.068 0.000 1.051 65 V CA 1.456 63.836 62.300 0.134 0.000 1.036 65 V CB -0.943 30.967 31.823 0.146 0.000 0.654 65 V HN 0.459 nan 8.190 nan 0.000 0.451 66 A N 0.078 122.929 122.820 0.051 0.000 1.902 66 A HA -0.125 4.196 4.320 0.000 0.000 0.217 66 A C 2.433 179.987 177.584 -0.050 0.000 1.181 66 A CA 2.097 54.137 52.037 0.005 0.000 0.623 66 A CB -0.755 18.247 19.000 0.004 0.000 0.818 66 A HN 0.569 nan 8.150 nan 0.000 0.443 67 A N -0.509 122.253 122.820 -0.096 0.000 1.902 67 A HA -0.023 4.297 4.320 0.000 0.000 0.217 67 A C 2.144 179.614 177.584 -0.190 0.000 1.181 67 A CA 1.717 53.605 52.037 -0.249 0.000 0.623 67 A CB -0.592 18.049 19.000 -0.599 0.000 0.818 67 A HN 0.769 nan 8.150 nan 0.000 0.443 68 L N -0.549 120.627 121.223 -0.078 0.000 2.093 68 L HA -0.041 4.299 4.340 0.000 0.000 0.208 68 L C 2.348 179.191 176.870 -0.046 0.000 1.085 68 L CA 2.314 57.135 54.840 -0.031 0.000 0.755 68 L CB -0.524 41.553 42.059 0.030 0.000 0.904 68 L HN 0.351 nan 8.230 nan 0.000 0.435 69 R N -0.771 119.707 120.500 -0.037 0.000 2.081 69 R HA -0.113 4.227 4.340 0.000 0.000 0.235 69 R C 2.077 178.339 176.300 -0.064 0.000 1.131 69 R CA 2.148 58.227 56.100 -0.035 0.000 0.960 69 R CB -0.832 29.457 30.300 -0.018 0.000 0.856 69 R HN 0.468 nan 8.270 nan 0.000 0.436 70 T N -0.426 114.073 114.554 -0.092 0.000 2.777 70 T HA -0.088 4.263 4.350 0.000 0.000 0.266 70 T C 1.816 176.424 174.700 -0.153 0.000 1.040 70 T CA 1.382 63.414 62.100 -0.114 0.000 1.141 70 T CB -0.289 68.502 68.868 -0.128 0.000 0.868 70 T HN -0.001 nan 8.240 nan 0.000 0.444 71 V N 1.374 121.175 119.914 -0.188 0.000 2.295 71 V HA -0.153 3.967 4.120 0.000 0.000 0.246 71 V C 2.572 178.475 176.094 -0.319 0.000 1.049 71 V CA 1.658 63.788 62.300 -0.283 0.000 1.024 71 V CB -0.467 31.200 31.823 -0.261 0.000 0.648 71 V HN 0.303 nan 8.190 nan 0.000 0.447 72 K N 0.396 120.690 120.400 -0.176 0.000 2.057 72 K HA -0.107 4.213 4.320 0.000 0.000 0.206 72 K C 2.322 178.869 176.600 -0.089 0.000 1.050 72 K CA 1.783 58.008 56.287 -0.103 0.000 0.935 72 K CB -0.524 31.961 32.500 -0.025 0.000 0.715 72 K HN 0.420 nan 8.250 nan 0.000 0.439 73 S N 0.533 116.184 115.700 -0.082 0.000 2.368 73 S HA -0.072 4.398 4.470 0.000 0.000 0.225 73 S C 1.802 176.358 174.600 -0.073 0.000 1.030 73 S CA 1.220 59.387 58.200 -0.056 0.000 0.999 73 S CB -0.277 62.894 63.200 -0.048 0.000 0.844 73 S HN 0.224 nan 8.310 nan 0.000 0.459 74 L N 1.457 122.602 121.223 -0.131 0.000 2.056 74 L HA -0.100 4.240 4.340 0.000 0.000 0.207 74 L C 2.578 179.373 176.870 -0.126 0.000 1.078 74 L CA 1.184 55.940 54.840 -0.139 0.000 0.749 74 L CB -0.726 41.219 42.059 -0.190 0.000 0.901 74 L HN 0.340 nan 8.230 nan 0.000 0.433 75 V N -3.229 116.571 119.914 -0.190 0.000 2.358 75 V HA -0.206 3.914 4.120 0.000 0.000 0.246 75 V C 1.918 178.025 176.094 0.020 0.000 1.047 75 V CA 1.830 64.059 62.300 -0.119 0.000 1.035 75 V CB -0.683 30.967 31.823 -0.288 0.000 0.658 75 V HN 0.312 nan 8.190 nan 0.000 0.452 76 D N 1.373 121.784 120.400 0.018 0.000 2.117 76 D HA -0.143 4.498 4.640 0.000 0.000 0.197 76 D C 2.087 178.442 176.300 0.092 0.000 0.987 76 D CA 1.720 55.755 54.000 0.059 0.000 0.829 76 D CB -0.502 40.328 40.800 0.049 0.000 0.961 76 D HN 0.510 nan 8.370 nan 0.000 0.460 77 N N 0.112 118.857 118.700 0.075 0.000 2.166 77 N HA -0.086 4.654 4.740 0.000 0.000 0.186 77 N C 1.889 177.475 175.510 0.127 0.000 1.019 77 N CA 0.735 53.856 53.050 0.120 0.000 0.856 77 N CB -0.252 38.228 38.487 -0.012 0.000 0.993 77 N HN 0.293 nan 8.380 nan 0.000 0.426 78 M N 0.161 119.800 119.600 0.065 0.000 2.099 78 M HA 0.010 4.490 4.480 0.000 0.000 0.262 78 M C 2.038 178.403 176.300 0.109 0.000 1.067 78 M CA 1.162 56.505 55.300 0.072 0.000 1.124 78 M CB -0.183 32.450 32.600 0.055 0.000 1.353 78 M HN 0.021 nan 8.290 nan 0.000 0.410 79 I N -0.717 119.920 120.570 0.111 0.000 2.202 79 I HA -0.276 3.894 4.170 0.000 0.000 0.242 79 I C 2.618 178.800 176.117 0.107 0.000 1.091 79 I CA 1.416 62.778 61.300 0.104 0.000 1.368 79 I CB -0.451 37.610 38.000 0.101 0.000 1.058 79 I HN 0.332 nan 8.210 nan 0.000 0.410 80 T N 0.051 114.684 114.554 0.132 0.000 2.821 80 T HA -0.087 4.263 4.350 0.000 0.000 0.267 80 T C 1.787 176.585 174.700 0.164 0.000 1.046 80 T CA 1.522 63.697 62.100 0.125 0.000 1.139 80 T CB -0.388 68.540 68.868 0.101 0.000 0.871 80 T HN 0.538 nan 8.240 nan 0.000 0.454 81 G N 0.947 109.915 108.800 0.280 0.000 2.422 81 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 81 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 81 G C 1.732 176.744 174.900 0.187 0.000 1.146 81 G CA 1.356 46.661 45.100 0.341 0.000 0.769 81 G HN 0.589 nan 8.290 nan 0.000 0.547 82 V N -0.051 119.939 119.914 0.127 0.000 2.379 82 V HA -0.094 4.026 4.120 0.000 0.000 0.245 82 V C 2.803 178.940 176.094 0.072 0.000 1.044 82 V CA 2.608 64.961 62.300 0.088 0.000 1.036 82 V CB -1.227 30.639 31.823 0.071 0.000 0.664 82 V HN 0.440 nan 8.190 nan 0.000 0.453 83 T N -1.437 113.158 114.554 0.068 0.000 2.814 83 T HA -0.059 4.291 4.350 0.000 0.000 0.254 83 T C 1.963 176.690 174.700 0.045 0.000 1.037 83 T CA 1.518 63.648 62.100 0.050 0.000 1.143 83 T CB -0.328 68.565 68.868 0.042 0.000 0.866 83 T HN 0.517 nan 8.240 nan 0.000 0.431 84 K N 1.384 121.808 120.400 0.041 0.000 2.044 84 K HA 0.311 4.631 4.320 0.000 0.000 0.204 84 K C 1.105 177.726 176.600 0.035 0.000 1.049 84 K CA 0.901 57.200 56.287 0.020 0.000 0.945 84 K CB -0.555 31.923 32.500 -0.038 0.000 0.724 84 K HN 0.653 nan 8.250 nan 0.000 0.440 85 G N -0.775 108.066 108.800 0.067 0.000 2.756 85 G HA2 -0.241 3.720 3.960 0.000 0.000 0.678 85 G HA3 -0.241 3.720 3.960 0.000 0.000 0.678 85 G C -1.399 173.553 174.900 0.087 0.000 1.349 85 G CA -0.453 44.718 45.100 0.118 0.000 0.847 85 G HN 0.197 nan 8.290 nan 0.000 0.548 86 Y N 0.414 120.772 120.300 0.097 0.000 2.499 86 Y HA 0.736 5.286 4.550 0.000 0.000 0.347 86 Y C 0.650 176.620 175.900 0.116 0.000 0.987 86 Y CA -0.593 57.596 58.100 0.148 0.000 1.044 86 Y CB 2.564 41.135 38.460 0.184 0.000 1.245 86 Y HN 0.634 nan 8.280 nan 0.000 0.461 87 K N 2.418 122.945 120.400 0.213 0.000 2.523 87 K HA 0.459 4.779 4.320 0.000 0.000 0.257 87 K C -2.099 174.600 176.600 0.165 0.000 0.932 87 K CA -0.998 55.286 56.287 -0.005 0.000 0.812 87 K CB 2.556 34.620 32.500 -0.726 0.000 1.326 87 K HN 0.418 nan 8.250 nan 0.000 0.433 88 Y N 1.269 121.567 120.300 -0.003 0.000 2.393 88 Y HA 0.356 4.906 4.550 0.000 0.000 0.341 88 Y C -0.132 175.811 175.900 0.071 0.000 0.988 88 Y CA -0.778 57.381 58.100 0.099 0.000 1.078 88 Y CB 1.981 40.492 38.460 0.086 0.000 1.203 88 Y HN 0.399 nan 8.280 nan 0.000 0.453 89 K N 4.508 125.062 120.400 0.258 0.000 2.292 89 K HA 0.744 5.065 4.320 0.000 0.000 0.257 89 K C -1.408 175.314 176.600 0.203 0.000 0.940 89 K CA -0.467 55.933 56.287 0.188 0.000 0.811 89 K CB 0.869 33.471 32.500 0.171 0.000 1.120 89 K HN 0.776 nan 8.250 nan 0.000 0.428 90 M N 3.152 122.849 119.600 0.161 0.000 2.518 90 M HA 0.448 4.928 4.480 0.000 0.000 0.300 90 M C -0.825 175.536 176.300 0.102 0.000 1.175 90 M CA -0.940 54.432 55.300 0.121 0.000 0.890 90 M CB 2.655 35.301 32.600 0.077 0.000 1.710 90 M HN 0.524 nan 8.290 nan 0.000 0.453 91 R N 1.189 121.728 120.500 0.065 0.000 2.561 91 R HA 0.496 4.836 4.340 0.000 0.000 0.297 91 R C -1.914 174.395 176.300 0.016 0.000 0.969 91 R CA -0.479 55.681 56.100 0.101 0.000 0.879 91 R CB 1.571 31.946 30.300 0.124 0.000 1.178 91 R HN 0.629 nan 8.270 nan 0.000 0.445 92 Y N 2.478 122.850 120.300 0.119 0.000 2.359 92 Y HA 0.263 4.813 4.550 0.000 0.000 0.330 92 Y C 0.008 175.980 175.900 0.119 0.000 1.143 92 Y CA 0.302 58.491 58.100 0.148 0.000 1.318 92 Y CB 1.454 40.056 38.460 0.237 0.000 1.234 92 Y HN 0.190 nan 8.280 nan 0.000 0.522 93 V N 4.768 124.865 119.914 0.306 0.000 2.638 93 V HA 0.434 4.554 4.120 0.000 0.000 0.306 93 V C -1.441 174.849 176.094 0.327 0.000 1.052 93 V CA -1.135 61.283 62.300 0.197 0.000 0.885 93 V CB 1.355 33.352 31.823 0.290 0.000 0.999 93 V HN 0.603 nan 8.190 nan 0.000 0.424 94 Y N 1.869 122.291 120.300 0.203 0.000 2.401 94 Y HA 0.825 5.375 4.550 0.000 0.000 0.330 94 Y C 0.385 176.351 175.900 0.110 0.000 1.071 94 Y CA -0.493 57.712 58.100 0.175 0.000 1.049 94 Y CB 1.406 39.956 38.460 0.151 0.000 1.239 94 Y HN 0.539 nan 8.280 nan 0.000 0.437 95 A N 1.507 124.478 122.820 0.252 0.000 1.861 95 A HA -0.037 4.283 4.320 0.000 0.000 0.212 95 A C 1.507 179.146 177.584 0.091 0.000 1.199 95 A CA 1.832 53.953 52.037 0.141 0.000 0.613 95 A CB -0.651 18.437 19.000 0.146 0.000 0.846 95 A HN 0.983 nan 8.150 nan 0.000 0.446 96 H N -2.260 116.780 119.070 -0.052 0.000 2.388 96 H HA 0.368 4.924 4.556 0.000 0.000 0.304 96 H C -0.561 174.577 175.328 -0.317 0.000 1.049 96 H CA 0.676 56.494 56.048 -0.383 0.000 1.371 96 H CB 0.124 29.344 29.762 -0.903 0.000 1.436 96 H HN 0.379 nan 8.280 nan 0.000 0.544 97 F N 1.585 121.541 119.950 0.011 0.000 2.520 97 F HA 0.358 4.886 4.527 0.000 0.000 0.322 97 F C -2.079 173.565 175.800 -0.259 0.000 1.103 97 F CA -2.782 55.160 58.000 -0.097 0.000 0.926 97 F CB 1.749 40.693 39.000 -0.093 0.000 1.154 97 F HN 0.007 nan 8.300 nan 0.000 0.453 98 P HA 0.134 nan 4.420 nan 0.000 0.267 98 P C -0.613 176.341 177.300 -0.576 0.000 1.205 98 P CA 0.317 63.083 63.100 -0.558 0.000 0.765 98 P CB 1.125 32.662 31.700 -0.271 0.000 0.828 99 I N 3.859 123.873 120.570 -0.927 0.000 2.336 99 I HA 0.212 4.382 4.170 0.000 0.000 0.292 99 I C 0.602 176.473 176.117 -0.410 0.000 0.991 99 I CA -0.441 60.584 61.300 -0.459 0.000 1.227 99 I CB 0.822 38.709 38.000 -0.188 0.000 1.366 99 I HN 0.185 nan 8.210 nan 0.000 0.466 100 N N 6.752 125.278 118.700 -0.290 0.000 2.469 100 N HA 0.374 5.114 4.740 0.000 0.000 0.253 100 N C -1.088 174.234 175.510 -0.312 0.000 0.970 100 N CA -0.327 52.568 53.050 -0.258 0.000 0.940 100 N CB 2.399 40.785 38.487 -0.168 0.000 1.128 100 N HN 0.168 nan 8.380 nan 0.000 0.503 101 V N 2.669 122.321 119.914 -0.437 0.000 2.555 101 V HA 0.516 4.636 4.120 0.000 0.000 0.302 101 V C -0.047 175.625 176.094 -0.704 0.000 1.038 101 V CA -0.771 61.206 62.300 -0.538 0.000 0.887 101 V CB 1.851 33.238 31.823 -0.725 0.000 0.991 101 V HN 0.629 nan 8.190 nan 0.000 0.434 102 N N 2.430 120.806 118.700 -0.541 0.000 2.853 102 N HA 0.537 5.277 4.740 0.000 0.000 0.258 102 N C -1.737 173.634 175.510 -0.233 0.000 1.444 102 N CA -0.572 52.134 53.050 -0.573 0.000 0.837 102 N CB 2.808 41.183 38.487 -0.187 0.000 1.489 102 N HN 0.450 nan 8.380 nan 0.000 0.529 103 I N 1.728 122.291 120.570 -0.011 0.000 2.465 103 I HA 0.295 4.466 4.170 0.000 0.000 0.291 103 I C -0.791 175.345 176.117 0.032 0.000 1.014 103 I CA -0.666 60.672 61.300 0.063 0.000 1.093 103 I CB 1.669 39.742 38.000 0.122 0.000 1.267 103 I HN 0.166 nan 8.210 nan 0.000 0.431 104 V N 8.358 128.230 119.914 -0.069 0.000 2.221 104 V HA 0.195 4.315 4.120 0.000 0.000 0.258 104 V C 1.173 177.079 176.094 -0.313 0.000 1.179 104 V CA -0.072 62.090 62.300 -0.230 0.000 1.022 104 V CB 0.430 32.051 31.823 -0.337 0.000 1.228 104 V HN 0.815 nan 8.190 nan 0.000 0.487 105 E N 2.757 122.869 120.200 -0.147 0.000 2.045 105 E HA -0.099 4.251 4.350 0.000 0.000 0.190 105 E C 1.675 178.206 176.600 -0.115 0.000 0.968 105 E CA 0.692 57.021 56.400 -0.119 0.000 0.813 105 E CB 0.314 29.989 29.700 -0.042 0.000 0.780 105 E HN 0.551 nan 8.360 nan 0.000 0.455 106 K N 0.745 121.097 120.400 -0.080 0.000 2.025 106 K HA -0.045 4.275 4.320 0.000 0.000 0.207 106 K C 0.165 176.719 176.600 -0.076 0.000 1.049 106 K CA 1.158 57.409 56.287 -0.061 0.000 0.933 106 K CB 0.197 32.675 32.500 -0.037 0.000 0.714 106 K HN 0.030 nan 8.250 nan 0.000 0.438 107 D N 0.467 120.810 120.400 -0.095 0.000 2.772 107 D HA 0.408 5.048 4.640 0.000 0.000 0.273 107 D C -0.096 176.121 176.300 -0.139 0.000 1.233 107 D CA 0.157 54.105 54.000 -0.087 0.000 0.984 107 D CB 0.625 41.390 40.800 -0.059 0.000 1.000 107 D HN 0.286 nan 8.370 nan 0.000 0.514 108 G N -0.303 108.402 108.800 -0.158 0.000 2.369 108 G HA2 0.366 4.326 3.960 0.000 0.000 0.307 108 G HA3 0.366 4.326 3.960 0.000 0.000 0.307 108 G C -0.946 173.818 174.900 -0.228 0.000 1.327 108 G CA -0.534 44.447 45.100 -0.199 0.000 0.963 108 G HN 0.326 nan 8.290 nan 0.000 0.590 109 A N 0.239 122.954 122.820 -0.174 0.000 2.566 109 A HA 0.457 4.777 4.320 0.000 0.000 0.245 109 A C 0.840 178.261 177.584 -0.272 0.000 1.056 109 A CA 0.933 52.907 52.037 -0.105 0.000 0.757 109 A CB -0.022 19.031 19.000 0.089 0.000 0.979 109 A HN 0.846 nan 8.150 nan 0.000 0.508 110 K N 2.063 122.378 120.400 -0.142 0.000 2.402 110 K HA 0.309 4.629 4.320 0.000 0.000 0.279 110 K C -0.752 175.852 176.600 0.007 0.000 1.082 110 K CA 0.737 56.947 56.287 -0.128 0.000 1.080 110 K CB -0.305 32.170 32.500 -0.042 0.000 0.899 110 K HN 0.615 nan 8.250 nan 0.000 0.469 111 F N 1.518 121.464 119.950 -0.007 0.000 2.741 111 F HA 0.482 5.009 4.527 0.000 0.000 0.311 111 F C -1.378 174.413 175.800 -0.015 0.000 1.149 111 F CA -1.606 56.385 58.000 -0.015 0.000 0.930 111 F CB 0.601 39.587 39.000 -0.022 0.000 1.312 111 F HN -0.007 nan 8.300 nan 0.000 0.450 112 I N 1.643 122.400 120.570 0.311 0.000 2.378 112 I HA 0.312 4.483 4.170 0.000 0.000 0.291 112 I C -0.751 175.456 176.117 0.149 0.000 0.992 112 I CA -0.711 60.694 61.300 0.176 0.000 1.154 112 I CB 1.820 39.873 38.000 0.087 0.000 1.315 112 I HN 0.676 nan 8.210 nan 0.000 0.448 113 E N 6.041 126.314 120.200 0.121 0.000 2.183 113 E HA 0.652 5.002 4.350 0.000 0.000 0.271 113 E C -1.235 175.334 176.600 -0.052 0.000 0.919 113 E CA -0.933 55.479 56.400 0.019 0.000 0.781 113 E CB 2.734 32.474 29.700 0.065 0.000 1.140 113 E HN 0.278 nan 8.360 nan 0.000 0.402 114 V N 3.415 123.292 119.914 -0.062 0.000 2.448 114 V HA 0.484 4.604 4.120 0.000 0.000 0.295 114 V C -0.870 175.197 176.094 -0.045 0.000 1.025 114 V CA -0.541 61.721 62.300 -0.063 0.000 0.859 114 V CB 1.372 33.195 31.823 0.000 0.000 0.988 114 V HN 0.710 nan 8.190 nan 0.000 0.431 115 R N 4.297 124.757 120.500 -0.066 0.000 2.778 115 R HA 0.447 4.787 4.340 0.000 0.000 0.277 115 R C 0.282 176.548 176.300 -0.058 0.000 0.977 115 R CA -0.491 55.574 56.100 -0.058 0.000 0.950 115 R CB 1.181 31.434 30.300 -0.077 0.000 1.165 115 R HN 0.934 nan 8.270 nan 0.000 0.474 116 N N 0.861 119.521 118.700 -0.066 0.000 2.735 116 N HA -0.258 4.482 4.740 0.000 0.000 0.248 116 N C -1.105 174.321 175.510 -0.141 0.000 1.083 116 N CA 0.287 53.264 53.050 -0.122 0.000 0.703 116 N CB -0.943 37.462 38.487 -0.137 0.000 1.005 116 N HN 0.426 nan 8.380 nan 0.000 0.550 117 F N 1.173 121.049 119.950 -0.123 0.000 2.466 117 F HA 0.358 4.885 4.527 0.000 0.000 0.363 117 F C 1.022 176.754 175.800 -0.114 0.000 1.109 117 F CA -0.278 57.675 58.000 -0.078 0.000 1.161 117 F CB 0.137 39.110 39.000 -0.045 0.000 1.117 117 F HN 0.205 nan 8.300 nan 0.000 0.539 118 L N 5.794 126.377 121.223 -1.067 0.000 4.040 118 L HA -0.201 4.139 4.340 0.000 0.000 0.410 118 L C 1.058 177.434 176.870 -0.822 0.000 1.187 118 L CA 1.228 55.578 54.840 -0.816 0.000 0.956 118 L CB -1.424 40.156 42.059 -0.797 0.000 2.022 118 L HN 1.243 nan 8.230 nan 0.000 0.897 119 G N -1.768 106.564 108.800 -0.780 0.000 2.159 119 G HA2 -0.268 3.692 3.960 0.000 0.000 0.256 119 G HA3 -0.268 3.692 3.960 0.000 0.000 0.256 119 G C 0.076 174.745 174.900 -0.384 0.000 0.977 119 G CA 0.173 44.836 45.100 -0.728 0.000 0.652 119 G HN 0.538 nan 8.290 nan 0.000 0.531 120 D N 0.132 120.372 120.400 -0.266 0.000 2.401 120 D HA 0.309 4.949 4.640 0.000 0.000 0.254 120 D C 1.305 177.538 176.300 -0.113 0.000 1.192 120 D CA -0.021 53.894 54.000 -0.142 0.000 0.885 120 D CB 1.231 42.009 40.800 -0.037 0.000 1.147 120 D HN 0.318 nan 8.370 nan 0.000 0.478 121 K N 2.293 122.634 120.400 -0.098 0.000 2.103 121 K HA -0.124 4.196 4.320 0.000 0.000 0.204 121 K C 0.149 176.712 176.600 -0.063 0.000 1.052 121 K CA 0.717 56.956 56.287 -0.079 0.000 0.945 121 K CB 0.196 32.655 32.500 -0.069 0.000 0.722 121 K HN 0.280 nan 8.250 nan 0.000 0.443 122 K N 1.371 121.736 120.400 -0.057 0.000 2.297 122 K HA 0.156 4.477 4.320 0.000 0.000 0.286 122 K C -0.135 176.434 176.600 -0.051 0.000 1.053 122 K CA -0.297 55.959 56.287 -0.053 0.000 0.940 122 K CB 1.064 33.533 32.500 -0.051 0.000 1.019 122 K HN 0.055 nan 8.250 nan 0.000 0.475 123 I N 3.202 123.735 120.570 -0.062 0.000 2.634 123 I HA 0.052 4.222 4.170 0.000 0.000 0.284 123 I C -0.345 175.716 176.117 -0.094 0.000 1.124 123 I CA -0.314 60.942 61.300 -0.073 0.000 1.417 123 I CB 0.449 38.399 38.000 -0.083 0.000 1.396 123 I HN 0.668 nan 8.210 nan 0.000 0.571 124 R N 5.876 126.321 120.500 -0.091 0.000 2.295 124 R HA 0.377 4.717 4.340 0.000 0.000 0.324 124 R C -1.158 175.048 176.300 -0.156 0.000 0.968 124 R CA -0.592 55.437 56.100 -0.118 0.000 0.837 124 R CB 1.073 31.305 30.300 -0.113 0.000 1.133 124 R HN 0.727 nan 8.270 nan 0.000 0.450 125 N N -0.238 118.334 118.700 -0.213 0.000 2.329 125 N HA 0.588 5.328 4.740 0.000 0.000 0.282 125 N C -1.675 173.710 175.510 -0.208 0.000 1.198 125 N CA -0.894 51.999 53.050 -0.262 0.000 0.790 125 N CB 2.338 40.453 38.487 -0.620 0.000 1.579 125 N HN 0.254 nan 8.380 nan 0.000 0.475 126 V N 0.425 120.271 119.914 -0.113 0.000 2.971 126 V HA 0.691 4.811 4.120 0.000 0.000 0.309 126 V C -2.563 173.559 176.094 0.048 0.000 1.130 126 V CA -1.857 60.413 62.300 -0.051 0.000 0.964 126 V CB 2.327 34.118 31.823 -0.053 0.000 1.029 126 V HN 0.833 nan 8.190 nan 0.000 0.427 127 P HA 0.291 nan 4.420 nan 0.000 0.286 127 P C -1.108 176.232 177.300 0.065 0.000 1.293 127 P CA -0.112 63.056 63.100 0.112 0.000 0.770 127 P CB 0.728 32.471 31.700 0.072 0.000 1.206 128 V N 0.689 120.634 119.914 0.053 0.000 2.448 128 V HA 0.356 4.476 4.120 0.000 0.000 0.295 128 V C 0.583 176.681 176.094 0.008 0.000 1.025 128 V CA -0.686 61.625 62.300 0.019 0.000 0.859 128 V CB 1.292 33.125 31.823 0.018 0.000 0.988 128 V HN 0.402 nan 8.190 nan 0.000 0.431 129 R N 2.886 123.380 120.500 -0.009 0.000 2.297 129 R HA 0.569 4.909 4.340 0.000 0.000 0.308 129 R C -0.378 175.912 176.300 -0.017 0.000 1.029 129 R CA -0.389 55.703 56.100 -0.013 0.000 0.929 129 R CB 0.773 31.058 30.300 -0.024 0.000 1.046 129 R HN 0.905 nan 8.270 nan 0.000 0.461 130 D N 0.812 121.205 120.400 -0.011 0.000 9.948 130 D HA -0.160 4.480 4.640 0.000 0.000 0.354 130 D C 0.904 177.200 176.300 -0.006 0.000 2.964 130 D CA 1.476 55.470 54.000 -0.009 0.000 2.324 130 D CB -0.328 40.464 40.800 -0.014 0.000 1.175 130 D HN 0.664 nan 8.370 nan 0.000 1.063 131 G N -0.558 108.241 108.800 -0.002 0.000 2.625 131 G HA2 0.084 4.044 3.960 0.000 0.000 0.214 131 G HA3 0.084 4.044 3.960 0.000 0.000 0.214 131 G C 1.016 175.918 174.900 0.004 0.000 1.132 131 G CA 0.679 45.780 45.100 0.002 0.000 0.782 131 G HN 0.704 nan 8.290 nan 0.000 0.538 132 V N 0.486 120.402 119.914 0.003 0.000 2.814 132 V HA 0.354 4.474 4.120 0.000 0.000 0.307 132 V C 0.370 176.468 176.094 0.007 0.000 1.089 132 V CA 0.843 63.146 62.300 0.006 0.000 1.212 132 V CB 1.314 33.134 31.823 -0.005 0.000 0.912 132 V HN 0.136 nan 8.190 nan 0.000 0.497 133 T N 6.915 121.476 114.554 0.013 0.000 2.863 133 T HA 0.565 4.915 4.350 0.000 0.000 0.285 133 T C -0.755 173.962 174.700 0.027 0.000 1.009 133 T CA -0.543 61.567 62.100 0.017 0.000 0.989 133 T CB 1.032 69.906 68.868 0.010 0.000 1.004 133 T HN 0.733 nan 8.240 nan 0.000 0.455 134 I N 3.355 123.954 120.570 0.048 0.000 2.433 134 I HA 0.635 4.805 4.170 0.000 0.000 0.292 134 I C -0.962 175.212 176.117 0.096 0.000 1.001 134 I CA -0.683 60.666 61.300 0.082 0.000 1.119 134 I CB 1.568 39.637 38.000 0.115 0.000 1.289 134 I HN 0.550 nan 8.210 nan 0.000 0.438 135 E N 7.114 127.362 120.200 0.081 0.000 2.199 135 E HA 0.372 4.722 4.350 0.000 0.000 0.265 135 E C -1.648 175.010 176.600 0.097 0.000 0.882 135 E CA -0.579 55.843 56.400 0.035 0.000 0.759 135 E CB 1.083 30.764 29.700 -0.030 0.000 1.148 135 E HN 0.344 nan 8.360 nan 0.000 0.412 136 F N 2.128 122.103 119.950 0.041 0.000 2.402 136 F HA 0.575 5.102 4.527 0.000 0.000 0.355 136 F C -0.414 175.413 175.800 0.046 0.000 1.123 136 F CA -1.241 56.795 58.000 0.060 0.000 1.021 136 F CB 1.272 40.315 39.000 0.071 0.000 1.160 136 F HN 0.220 nan 8.300 nan 0.000 0.451 137 S N 1.775 117.460 115.700 -0.025 0.000 2.543 137 S HA 0.133 4.603 4.470 0.000 0.000 0.299 137 S C 0.958 175.584 174.600 0.043 0.000 1.125 137 S CA -0.108 58.051 58.200 -0.067 0.000 1.098 137 S CB 0.729 63.913 63.200 -0.027 0.000 1.063 137 S HN 0.918 nan 8.310 nan 0.000 0.493 138 T N 4.012 118.594 114.554 0.046 0.000 2.622 138 T HA -0.172 4.178 4.350 0.000 0.000 0.266 138 T C 0.985 175.764 174.700 0.132 0.000 1.047 138 T CA 2.383 64.594 62.100 0.185 0.000 1.159 138 T CB -0.983 68.028 68.868 0.237 0.000 0.863 138 T HN 0.922 nan 8.240 nan 0.000 0.422 139 N N -1.109 117.638 118.700 0.079 0.000 1.258 139 N HA -0.221 4.519 4.740 0.000 0.000 0.141 139 N C 0.898 176.457 175.510 0.082 0.000 0.811 139 N CA 1.263 54.353 53.050 0.068 0.000 0.960 139 N CB -1.316 37.209 38.487 0.063 0.000 1.205 139 N HN 0.149 nan 8.380 nan 0.000 0.527 140 V N 0.296 120.259 119.914 0.083 0.000 2.295 140 V HA -0.120 4.000 4.120 0.000 0.000 0.246 140 V C 1.256 177.438 176.094 0.147 0.000 1.049 140 V CA 2.412 64.769 62.300 0.095 0.000 1.024 140 V CB -0.617 31.247 31.823 0.068 0.000 0.648 140 V HN 0.646 nan 8.190 nan 0.000 0.447 141 K N -0.785 119.715 120.400 0.166 0.000 1.705 141 K HA -0.081 4.239 4.320 0.000 0.000 0.086 141 K C 0.273 177.020 176.600 0.245 0.000 1.337 141 K CA 0.617 57.035 56.287 0.217 0.000 0.279 141 K CB -0.685 31.948 32.500 0.220 0.000 3.381 141 K HN 0.514 nan 8.250 nan 0.000 0.678 142 D N -0.366 120.149 120.400 0.192 0.000 2.214 142 D HA -0.032 4.608 4.640 0.000 0.000 0.217 142 D C 0.135 176.585 176.300 0.250 0.000 0.973 142 D CA 0.961 55.077 54.000 0.193 0.000 0.880 142 D CB 0.150 41.015 40.800 0.109 0.000 1.031 142 D HN 0.114 nan 8.370 nan 0.000 0.468 143 E N 0.302 120.627 120.200 0.208 0.000 2.216 143 E HA 0.368 4.718 4.350 0.000 0.000 0.279 143 E C -0.201 176.540 176.600 0.234 0.000 0.997 143 E CA -0.617 55.897 56.400 0.190 0.000 0.817 143 E CB 1.981 31.757 29.700 0.126 0.000 1.096 143 E HN 0.266 nan 8.360 nan 0.000 0.393 144 I N 2.502 123.208 120.570 0.227 0.000 2.465 144 I HA 0.351 4.521 4.170 0.000 0.000 0.291 144 I C -0.163 176.047 176.117 0.154 0.000 1.014 144 I CA -0.956 60.486 61.300 0.236 0.000 1.093 144 I CB 1.479 39.634 38.000 0.258 0.000 1.267 144 I HN 0.093 nan 8.210 nan 0.000 0.431 145 V N 6.609 126.594 119.914 0.117 0.000 2.540 145 V HA 0.473 4.593 4.120 0.000 0.000 0.302 145 V C -0.575 175.553 176.094 0.058 0.000 1.035 145 V CA -0.724 61.607 62.300 0.052 0.000 0.873 145 V CB 2.696 34.510 31.823 -0.016 0.000 0.992 145 V HN 0.503 nan 8.190 nan 0.000 0.428 146 L N 4.289 125.544 121.223 0.054 0.000 2.343 146 L HA 0.778 5.118 4.340 0.000 0.000 0.278 146 L C -0.263 176.626 176.870 0.031 0.000 0.996 146 L CA 0.459 55.330 54.840 0.051 0.000 0.831 146 L CB 1.694 43.789 42.059 0.059 0.000 1.232 146 L HN 0.688 nan 8.230 nan 0.000 0.413 147 S N 2.998 118.703 115.700 0.009 0.000 2.513 147 S HA 1.001 5.471 4.470 0.000 0.000 0.299 147 S C -0.452 174.168 174.600 0.033 0.000 1.087 147 S CA 0.121 58.325 58.200 0.007 0.000 1.012 147 S CB 1.479 64.658 63.200 -0.034 0.000 1.044 147 S HN 1.100 nan 8.310 nan 0.000 0.485 148 G N 1.963 110.805 108.800 0.068 0.000 2.576 148 G HA2 0.241 4.201 3.960 0.000 0.000 0.290 148 G HA3 0.241 4.201 3.960 0.000 0.000 0.290 148 G C -0.030 174.934 174.900 0.107 0.000 1.442 148 G CA -0.630 44.509 45.100 0.064 0.000 0.792 148 G HN 0.659 nan 8.290 nan 0.000 0.491 149 N N -0.728 118.021 118.700 0.081 0.000 2.290 149 N HA -0.034 4.706 4.740 0.000 0.000 0.179 149 N C 0.959 176.525 175.510 0.094 0.000 1.016 149 N CA 0.533 53.645 53.050 0.104 0.000 0.871 149 N CB 0.268 38.799 38.487 0.072 0.000 0.987 149 N HN 0.356 nan 8.380 nan 0.000 0.431 150 S N 0.781 116.501 115.700 0.033 0.000 2.430 150 S HA 0.272 4.742 4.470 0.000 0.000 0.289 150 S C 1.322 175.872 174.600 -0.084 0.000 1.143 150 S CA -0.729 57.460 58.200 -0.019 0.000 1.067 150 S CB 1.187 64.373 63.200 -0.023 0.000 0.964 150 S HN 0.066 nan 8.310 nan 0.000 0.485 151 V N 5.517 125.314 119.914 -0.196 0.000 2.407 151 V HA -0.088 4.032 4.120 0.000 0.000 0.248 151 V C 2.515 178.452 176.094 -0.262 0.000 1.055 151 V CA 1.538 63.585 62.300 -0.421 0.000 1.049 151 V CB -0.629 30.816 31.823 -0.630 0.000 0.662 151 V HN 0.748 nan 8.190 nan 0.000 0.455 152 E N 0.310 120.404 120.200 -0.177 0.000 2.031 152 E HA -0.210 4.140 4.350 0.000 0.000 0.193 152 E C 2.066 178.597 176.600 -0.116 0.000 0.994 152 E CA 1.564 57.888 56.400 -0.126 0.000 0.800 152 E CB -0.417 29.227 29.700 -0.094 0.000 0.752 152 E HN 0.630 nan 8.360 nan 0.000 0.447 153 D N 0.363 120.704 120.400 -0.098 0.000 2.144 153 D HA -0.089 4.551 4.640 0.000 0.000 0.200 153 D C 2.147 178.377 176.300 -0.116 0.000 0.978 153 D CA 0.585 54.534 54.000 -0.085 0.000 0.833 153 D CB 0.090 40.858 40.800 -0.054 0.000 0.961 153 D HN -0.011 nan 8.370 nan 0.000 0.470 154 V N 0.839 120.674 119.914 -0.131 0.000 2.295 154 V HA -0.218 3.902 4.120 0.000 0.000 0.246 154 V C 2.645 178.505 176.094 -0.390 0.000 1.049 154 V CA 1.762 63.959 62.300 -0.170 0.000 1.024 154 V CB -0.396 31.399 31.823 -0.046 0.000 0.648 154 V HN 0.165 nan 8.190 nan 0.000 0.447 155 S N -1.281 114.197 115.700 -0.372 0.000 2.368 155 S HA -0.224 4.247 4.470 0.000 0.000 0.225 155 S C 2.041 176.456 174.600 -0.308 0.000 1.030 155 S CA 1.420 59.356 58.200 -0.440 0.000 0.999 155 S CB -0.190 62.928 63.200 -0.136 0.000 0.844 155 S HN 0.599 nan 8.310 nan 0.000 0.459 156 Q N 0.824 120.507 119.800 -0.195 0.000 2.084 156 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 156 Q C 2.073 177.990 176.000 -0.138 0.000 0.978 156 Q CA 1.402 57.124 55.803 -0.134 0.000 0.844 156 Q CB -0.752 27.931 28.738 -0.092 0.000 0.898 156 Q HN 0.535 nan 8.270 nan 0.000 0.426 157 N N 0.630 119.237 118.700 -0.155 0.000 2.142 157 N HA -0.102 4.638 4.740 0.000 0.000 0.186 157 N C 1.574 177.001 175.510 -0.138 0.000 1.023 157 N CA 1.481 54.458 53.050 -0.120 0.000 0.852 157 N CB -0.146 38.291 38.487 -0.084 0.000 0.998 157 N HN 0.227 nan 8.380 nan 0.000 0.424 158 A N 0.203 122.875 122.820 -0.246 0.000 1.898 158 A HA 0.079 4.400 4.320 0.000 0.000 0.216 158 A C 2.299 179.799 177.584 -0.140 0.000 1.181 158 A CA 1.815 53.710 52.037 -0.236 0.000 0.620 158 A CB -1.125 17.547 19.000 -0.545 0.000 0.819 158 A HN 0.392 nan 8.150 nan 0.000 0.442 159 A N 0.032 122.763 122.820 -0.149 0.000 1.930 159 A HA -0.163 4.157 4.320 0.000 0.000 0.217 159 A C 1.758 179.301 177.584 -0.069 0.000 1.175 159 A CA 1.720 53.712 52.037 -0.075 0.000 0.627 159 A CB -0.536 18.427 19.000 -0.061 0.000 0.815 159 A HN 0.485 nan 8.150 nan 0.000 0.443 160 D N 0.338 120.690 120.400 -0.080 0.000 2.123 160 D HA -0.139 4.501 4.640 0.000 0.000 0.196 160 D C 1.993 178.243 176.300 -0.083 0.000 0.992 160 D CA 1.131 55.088 54.000 -0.073 0.000 0.833 160 D CB -0.321 40.442 40.800 -0.062 0.000 0.954 160 D HN 0.448 nan 8.370 nan 0.000 0.455 161 L N 0.463 121.636 121.223 -0.083 0.000 2.046 161 L HA -0.185 4.155 4.340 0.000 0.000 0.208 161 L C 2.663 179.441 176.870 -0.152 0.000 1.077 161 L CA 1.104 55.886 54.840 -0.097 0.000 0.747 161 L CB -0.534 41.480 42.059 -0.076 0.000 0.896 161 L HN 0.057 nan 8.230 nan 0.000 0.432 162 Q N -0.501 119.219 119.800 -0.134 0.000 2.079 162 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 162 Q C 2.331 178.255 176.000 -0.127 0.000 0.974 162 Q CA 1.253 56.970 55.803 -0.143 0.000 0.840 162 Q CB 0.208 28.917 28.738 -0.048 0.000 0.898 162 Q HN 0.440 nan 8.270 nan 0.000 0.430 163 Q N 0.133 119.876 119.800 -0.095 0.000 2.172 163 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 163 Q C 2.018 177.945 176.000 -0.121 0.000 0.964 163 Q CA 0.767 56.519 55.803 -0.085 0.000 0.855 163 Q CB -0.179 28.522 28.738 -0.062 0.000 0.918 163 Q HN 0.466 nan 8.270 nan 0.000 0.444 164 I N 0.911 121.388 120.570 -0.155 0.000 2.208 164 I HA -0.302 3.868 4.170 0.000 0.000 0.245 164 I C 2.275 178.204 176.117 -0.314 0.000 1.097 164 I CA 1.360 62.542 61.300 -0.197 0.000 1.363 164 I CB 0.029 37.923 38.000 -0.176 0.000 1.051 164 I HN 0.327 nan 8.210 nan 0.000 0.413 165 C N -0.236 118.826 119.300 -0.397 0.000 2.481 165 C HA 0.138 4.599 4.460 0.000 0.000 0.275 165 C C 1.670 176.399 174.990 -0.435 0.000 1.419 165 C CA -0.624 57.974 59.018 -0.701 0.000 1.773 165 C CB -1.687 25.667 27.740 -0.643 0.000 1.862 165 C HN 0.216 nan 8.230 nan 0.000 0.530 166 R N 1.129 121.514 120.500 -0.192 0.000 2.640 166 R HA 0.356 4.696 4.340 0.000 0.000 0.270 166 R C -0.932 175.369 176.300 0.001 0.000 1.024 166 R CA 0.429 56.505 56.100 -0.041 0.000 1.085 166 R CB 0.430 30.727 30.300 -0.005 0.000 0.963 166 R HN 0.333 nan 8.270 nan 0.000 0.426 167 V N 5.121 125.086 119.914 0.086 0.000 2.419 167 V HA 0.193 4.313 4.120 0.000 0.000 0.287 167 V C 0.574 176.725 176.094 0.094 0.000 1.017 167 V CA -0.549 61.813 62.300 0.103 0.000 0.844 167 V CB 1.428 33.349 31.823 0.162 0.000 1.011 167 V HN 0.810 nan 8.190 nan 0.000 0.429 168 R N 2.395 122.932 120.500 0.062 0.000 2.119 168 R HA -0.045 4.295 4.340 0.000 0.000 0.222 168 R C 2.100 178.436 176.300 0.061 0.000 1.088 168 R CA 1.336 57.470 56.100 0.057 0.000 0.984 168 R CB -0.019 30.303 30.300 0.036 0.000 0.884 168 R HN 0.854 nan 8.270 nan 0.000 0.447 169 N N 1.315 120.049 118.700 0.057 0.000 2.166 169 N HA -0.137 4.603 4.740 0.000 0.000 0.186 169 N C 0.209 175.764 175.510 0.074 0.000 1.019 169 N CA 1.076 54.159 53.050 0.054 0.000 0.856 169 N CB 0.044 38.555 38.487 0.040 0.000 0.993 169 N HN 0.147 nan 8.380 nan 0.000 0.426 170 K N 0.515 120.977 120.400 0.104 0.000 2.139 170 K HA 0.167 4.487 4.320 0.000 0.000 0.243 170 K C -1.012 175.682 176.600 0.158 0.000 0.983 170 K CA -0.823 55.558 56.287 0.157 0.000 0.890 170 K CB 1.096 33.734 32.500 0.229 0.000 1.090 170 K HN -0.081 nan 8.250 nan 0.000 0.445 171 D N 1.197 121.696 120.400 0.165 0.000 2.425 171 D HA -0.018 4.622 4.640 0.000 0.000 0.247 171 D C 0.803 177.205 176.300 0.169 0.000 1.147 171 D CA 0.201 54.279 54.000 0.130 0.000 0.879 171 D CB 0.648 41.499 40.800 0.084 0.000 1.179 171 D HN 0.457 nan 8.370 nan 0.000 0.456 172 I N 3.737 124.389 120.570 0.137 0.000 2.252 172 I HA -0.198 3.972 4.170 0.000 0.000 0.245 172 I C 1.944 178.135 176.117 0.124 0.000 1.102 172 I CA 0.809 62.205 61.300 0.159 0.000 1.385 172 I CB 0.095 38.176 38.000 0.134 0.000 1.064 172 I HN 0.451 nan 8.210 nan 0.000 0.414 173 R N 0.511 121.049 120.500 0.063 0.000 2.091 173 R HA -0.238 4.102 4.340 0.000 0.000 0.238 173 R C 2.266 178.564 176.300 -0.003 0.000 1.136 173 R CA 1.611 57.722 56.100 0.019 0.000 0.959 173 R CB -0.418 29.881 30.300 -0.002 0.000 0.856 173 R HN 0.171 nan 8.270 nan 0.000 0.437 174 K N 0.505 120.895 120.400 -0.017 0.000 2.062 174 K HA -0.014 4.306 4.320 0.000 0.000 0.205 174 K C -0.171 176.273 176.600 -0.260 0.000 1.051 174 K CA 1.160 57.347 56.287 -0.166 0.000 0.941 174 K CB 0.175 32.552 32.500 -0.204 0.000 0.719 174 K HN -0.016 nan 8.250 nan 0.000 0.440 175 F N 0.971 120.983 119.950 0.102 0.000 2.325 175 F HA 0.276 4.803 4.527 0.000 0.000 0.369 175 F C 0.543 176.453 175.800 0.184 0.000 1.095 175 F CA -0.725 57.356 58.000 0.135 0.000 1.082 175 F CB 1.148 40.232 39.000 0.140 0.000 1.289 175 F HN -0.136 nan 8.300 nan 0.000 0.462 176 L N 1.179 122.601 121.223 0.332 0.000 2.313 176 L HA -0.038 4.302 4.340 0.000 0.000 0.214 176 L C 0.196 177.334 176.870 0.447 0.000 1.119 176 L CA 0.398 55.434 54.840 0.326 0.000 0.809 176 L CB -0.417 41.774 42.059 0.220 0.000 0.933 176 L HN 0.472 nan 8.230 nan 0.000 0.449 177 D N 0.825 121.488 120.400 0.439 0.000 2.581 177 D HA 0.339 4.979 4.640 0.000 0.000 0.238 177 D C 0.561 177.186 176.300 0.543 0.000 1.145 177 D CA 1.389 55.654 54.000 0.442 0.000 0.866 177 D CB 0.433 41.369 40.800 0.225 0.000 1.151 177 D HN 0.323 nan 8.370 nan 0.000 0.500 178 G N 0.724 109.792 108.800 0.446 0.000 2.345 178 G HA2 0.310 4.270 3.960 0.000 0.000 0.285 178 G HA3 0.310 4.270 3.960 0.000 0.000 0.285 178 G C -1.909 172.818 174.900 -0.288 0.000 1.297 178 G CA -0.946 44.196 45.100 0.068 0.000 0.875 178 G HN 0.447 nan 8.290 nan 0.000 0.506 179 I N -0.063 120.061 120.570 -0.743 0.000 2.465 179 I HA 0.858 5.028 4.170 0.000 0.000 0.291 179 I C -1.664 173.923 176.117 -0.883 0.000 1.014 179 I CA -1.851 58.876 61.300 -0.956 0.000 1.093 179 I CB 1.359 38.642 38.000 -1.195 0.000 1.267 179 I HN 0.505 nan 8.210 nan 0.000 0.431 180 Y N 5.371 125.584 120.300 -0.145 0.000 2.536 180 Y HA 0.551 5.101 4.550 0.000 0.000 0.347 180 Y C -0.197 175.702 175.900 -0.003 0.000 1.000 180 Y CA -1.201 56.873 58.100 -0.042 0.000 1.051 180 Y CB 1.827 40.286 38.460 -0.002 0.000 1.259 180 Y HN 0.433 nan 8.280 nan 0.000 0.468 181 V N 0.073 120.106 119.914 0.199 0.000 2.446 181 V HA 0.193 4.313 4.120 0.000 0.000 0.276 181 V C 0.314 176.518 176.094 0.184 0.000 1.030 181 V CA 0.163 62.582 62.300 0.198 0.000 1.033 181 V CB 0.501 32.465 31.823 0.235 0.000 0.993 181 V HN 0.870 nan 8.190 nan 0.000 0.477 182 S N 2.839 118.648 115.700 0.182 0.000 2.575 182 S HA 0.227 4.697 4.470 0.000 0.000 0.215 182 S C 0.164 174.894 174.600 0.217 0.000 0.966 182 S CA 0.391 58.695 58.200 0.172 0.000 0.911 182 S CB -0.422 62.873 63.200 0.157 0.000 0.780 182 S HN 1.025 nan 8.310 nan 0.000 0.514 183 H N 0.435 119.536 119.070 0.051 0.000 2.932 183 H HA 0.514 5.070 4.556 0.000 0.000 0.307 183 H C -1.687 173.560 175.328 -0.135 0.000 1.391 183 H CA -0.906 55.143 56.048 0.003 0.000 1.130 183 H CB 0.970 30.780 29.762 0.080 0.000 1.836 183 H HN -0.118 nan 8.280 nan 0.000 0.522 184 K N 1.472 121.433 120.400 -0.732 0.000 2.800 184 K HA 0.439 4.759 4.320 0.000 0.000 0.275 184 K C -0.957 175.271 176.600 -0.620 0.000 1.294 184 K CA 0.405 56.317 56.287 -0.624 0.000 1.014 184 K CB 1.105 33.372 32.500 -0.388 0.000 1.380 184 K HN 0.989 nan 8.250 nan 0.000 0.543 185 G N 2.264 110.892 108.800 -0.287 0.000 2.580 185 G HA2 -0.145 3.815 3.960 0.000 0.000 0.204 185 G HA3 -0.145 3.815 3.960 0.000 0.000 0.204 185 G C -0.790 174.150 174.900 0.066 0.000 1.107 185 G CA -0.289 44.812 45.100 0.003 0.000 0.881 185 G HN 0.418 nan 8.290 nan 0.000 0.497 186 F N -1.234 118.600 119.950 -0.192 0.000 3.749 186 F HA 0.625 5.152 4.527 0.000 0.000 0.319 186 F C -0.812 174.924 175.800 -0.106 0.000 0.973 186 F CA -0.515 57.446 58.000 -0.064 0.000 0.800 186 F CB 0.160 39.149 39.000 -0.018 0.000 1.713 186 F HN 0.235 nan 8.300 nan 0.000 0.447 187 I N 0.344 120.792 120.570 -0.204 0.000 3.474 187 I HA 0.430 4.600 4.170 0.000 0.000 0.294 187 I C 0.411 176.572 176.117 0.075 0.000 1.185 187 I CA -0.121 61.098 61.300 -0.135 0.000 1.003 187 I CB 2.025 39.859 38.000 -0.278 0.000 1.327 187 I HN 0.711 nan 8.210 nan 0.000 0.541 188 T N 0.389 114.960 114.554 0.028 0.000 3.440 188 T HA 0.373 4.723 4.350 0.000 0.000 0.308 188 T C -0.921 173.829 174.700 0.083 0.000 1.249 188 T CA -0.117 62.016 62.100 0.055 0.000 0.903 188 T CB 0.406 69.283 68.868 0.015 0.000 2.240 188 T HN 0.579 nan 8.240 nan 0.000 0.546 189 E N 0.047 120.279 120.200 0.054 0.000 2.401 189 E HA 0.179 4.529 4.350 0.000 0.000 0.283 189 E C -0.454 176.165 176.600 0.032 0.000 1.053 189 E CA -0.433 56.000 56.400 0.054 0.000 0.842 189 E CB 1.366 31.104 29.700 0.064 0.000 1.222 189 E HN 0.647 nan 8.360 nan 0.000 0.429 190 D N 0.454 120.869 120.400 0.024 0.000 2.144 190 D HA -0.044 4.596 4.640 0.000 0.000 0.200 190 D C 1.127 177.438 176.300 0.018 0.000 0.978 190 D CA 0.578 54.588 54.000 0.017 0.000 0.833 190 D CB 0.288 41.096 40.800 0.012 0.000 0.961 190 D HN 0.253 nan 8.370 nan 0.000 0.470 191 L N 0.000 121.236 121.223 0.021 0.000 2.949 191 L HA 0.000 4.340 4.340 0.000 0.000 0.249 191 L CA 0.000 54.851 54.840 0.018 0.000 0.813 191 L CB 0.000 42.070 42.059 0.019 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502