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 3pvq_1_B DATA FIRST_RESID 32 DATA SEQUENCE AYGVVHISVC NXRDEGKFTS GXSTQALLGX PVKVLQYTGW YEIQTPDDYT DATA SEQUENCE GWVHRXVITP XSKEKYDEWN RAEKIVVTSH YGFTYEKPDD DSQTVSDVVA DATA SEQUENCE GNRLKWEGSK GHFYKVSYPD GRQAYISRHI SQPESKWRAS LKQDAESIIK DATA SEQUENCE TAYTXIGIPY LWAGTSSKGV DXSGLVRTVL FXHDIIIPRD ASQQAYVGER DATA SEQUENCE IEIAPDFSNV QRGDLVFFGR KATADRKEGI SHVGIYLGNK RFIHALGDVH DATA SEQUENCE ISSFDPEDEX YDEFNTGRLL FATRFLPYIN KEKGXNTTDH NLYYLHH 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.062 177.584 -0.870 0.000 1.274 32 A CA 0.000 51.737 52.037 -0.500 0.000 0.836 32 A CB 0.000 18.641 19.000 -0.599 0.000 0.831 33 Y N -0.286 119.876 120.300 -0.230 0.000 2.536 33 Y HA 0.691 5.241 4.550 0.000 0.000 0.347 33 Y C 0.637 176.443 175.900 -0.156 0.000 1.000 33 Y CA -0.386 57.522 58.100 -0.320 0.000 1.051 33 Y CB 2.137 40.232 38.460 -0.609 0.000 1.259 33 Y HN 0.427 nan 8.280 nan 0.000 0.468 34 G N 0.157 109.013 108.800 0.093 0.000 2.684 34 G HA2 0.647 4.607 3.960 0.000 0.000 0.290 34 G HA3 0.647 4.607 3.960 0.000 0.000 0.290 34 G C -2.270 172.666 174.900 0.060 0.000 1.425 34 G CA -0.879 44.219 45.100 -0.004 0.000 0.822 34 G HN 0.455 nan 8.290 nan 0.000 0.482 35 V N 0.201 120.052 119.914 -0.105 0.000 2.638 35 V HA 0.449 4.569 4.120 0.000 0.000 0.306 35 V C 0.116 176.082 176.094 -0.214 0.000 1.052 35 V CA -0.818 61.340 62.300 -0.238 0.000 0.885 35 V CB 1.767 33.214 31.823 -0.627 0.000 0.999 35 V HN 0.673 nan 8.190 nan 0.000 0.424 36 V N 4.654 124.462 119.914 -0.176 0.000 2.572 36 V HA 0.129 4.249 4.120 0.000 0.000 0.291 36 V C 1.142 177.171 176.094 -0.108 0.000 1.039 36 V CA 0.088 62.294 62.300 -0.158 0.000 1.055 36 V CB 0.372 32.130 31.823 -0.108 0.000 0.969 36 V HN 1.103 nan 8.190 nan 0.000 0.482 37 H N 4.604 123.638 119.070 -0.060 0.000 2.567 37 H HA 0.449 5.005 4.556 0.000 0.000 0.267 37 H C -0.125 175.267 175.328 0.107 0.000 1.148 37 H CA -0.434 55.620 56.048 0.010 0.000 1.031 37 H CB 0.396 30.152 29.762 -0.009 0.000 1.691 37 H HN 0.628 nan 8.280 nan 0.000 0.588 38 I N -1.482 119.128 120.570 0.066 0.000 2.785 38 I HA 0.397 4.567 4.170 0.000 0.000 0.302 38 I C 1.445 177.602 176.117 0.066 0.000 1.069 38 I CA -0.913 60.447 61.300 0.099 0.000 1.045 38 I CB 2.408 40.423 38.000 0.024 0.000 1.236 38 I HN -0.013 nan 8.210 nan 0.000 0.429 39 S N 3.233 118.979 115.700 0.076 0.000 2.372 39 S HA -0.079 4.391 4.470 0.000 0.000 0.227 39 S C 0.731 175.341 174.600 0.017 0.000 1.044 39 S CA 1.164 59.389 58.200 0.042 0.000 1.050 39 S CB -0.619 62.596 63.200 0.025 0.000 0.901 39 S HN 0.586 nan 8.310 nan 0.000 0.447 40 V N 1.682 121.602 119.914 0.009 0.000 2.612 40 V HA 0.481 4.602 4.120 0.000 0.000 0.301 40 V C 0.018 176.109 176.094 -0.005 0.000 1.059 40 V CA -0.900 61.398 62.300 -0.003 0.000 0.886 40 V CB 1.026 32.852 31.823 0.005 0.000 1.007 40 V HN 0.812 nan 8.190 nan 0.000 0.426 41 C N 3.736 123.026 119.300 -0.016 0.000 2.397 41 C HA 0.785 5.246 4.460 0.000 0.000 0.343 41 C C -0.060 174.947 174.990 0.028 0.000 1.188 41 C CA -0.607 58.409 59.018 -0.003 0.000 1.992 41 C CB 1.118 28.838 27.740 -0.034 0.000 2.358 41 C HN 0.819 nan 8.230 nan 0.000 0.518 45 D N 1.162 121.721 120.400 0.265 0.000 2.178 45 D HA -0.072 4.568 4.640 0.000 0.000 0.201 45 D C -0.188 176.219 176.300 0.178 0.000 0.980 45 D CA 1.648 55.796 54.000 0.246 0.000 0.842 45 D CB 0.518 41.417 40.800 0.165 0.000 0.948 45 D HN 0.308 nan 8.370 nan 0.000 0.472 46 E N -1.307 118.835 120.200 -0.096 0.000 2.392 46 E HA 0.496 4.846 4.350 0.000 0.000 0.269 46 E C -0.047 176.007 176.600 -0.910 0.000 0.924 46 E CA -0.713 55.305 56.400 -0.638 0.000 0.784 46 E CB 1.908 31.311 29.700 -0.494 0.000 1.292 46 E HN -0.071 nan 8.360 nan 0.000 0.447 47 G N 2.099 110.007 108.800 -1.488 0.000 3.284 47 G HA2 0.133 4.093 3.960 0.000 0.000 0.251 47 G HA3 0.133 4.093 3.960 0.000 0.000 0.251 47 G C -0.400 173.255 174.900 -2.075 0.000 0.913 47 G CA 0.366 44.634 45.100 -1.386 0.000 1.947 47 G HN 0.319 nan 8.290 nan 0.000 0.635 48 K N -1.122 118.087 120.400 -1.985 0.000 2.578 48 K HA 0.329 4.649 4.320 0.000 0.000 0.269 48 K C -0.549 175.565 176.600 -0.809 0.000 0.941 48 K CA -1.007 54.421 56.287 -1.432 0.000 0.847 48 K CB 0.447 32.520 32.500 -0.711 0.000 1.397 48 K HN -0.146 nan 8.250 nan 0.000 0.422 49 F N 0.980 120.871 119.950 -0.097 0.000 2.293 49 F HA -0.114 4.413 4.527 0.000 0.000 0.300 49 F C 2.162 177.987 175.800 0.042 0.000 1.086 49 F CA 1.613 59.702 58.000 0.148 0.000 1.375 49 F CB -0.258 38.877 39.000 0.225 0.000 1.045 49 F HN 0.774 nan 8.300 nan 0.000 0.516 50 T N -2.511 112.113 114.554 0.118 0.000 3.317 50 T HA 0.116 4.466 4.350 0.000 0.000 0.250 50 T C 0.570 175.267 174.700 -0.005 0.000 1.106 50 T CA 0.188 62.320 62.100 0.055 0.000 0.986 50 T CB -0.945 67.936 68.868 0.022 0.000 1.010 50 T HN 0.155 nan 8.240 nan 0.000 0.560 51 S N -0.122 115.564 115.700 -0.024 0.000 2.578 51 S HA 0.765 5.235 4.470 0.000 0.000 0.301 51 S C 0.636 175.282 174.600 0.078 0.000 1.091 51 S CA -0.678 57.510 58.200 -0.021 0.000 1.032 51 S CB 1.425 64.556 63.200 -0.114 0.000 1.064 51 S HN 0.410 nan 8.310 nan 0.000 0.508 55 T N 0.398 114.916 114.554 -0.059 0.000 2.654 55 T HA 0.529 4.879 4.350 0.000 0.000 0.303 55 T C -2.539 172.112 174.700 -0.082 0.000 1.656 55 T CA -0.325 61.658 62.100 -0.196 0.000 0.971 55 T CB 1.672 70.305 68.868 -0.392 0.000 1.811 55 T HN 0.384 nan 8.240 nan 0.000 0.483 56 Q N 0.006 119.737 119.800 -0.115 0.000 2.389 56 Q HA 0.750 5.091 4.340 0.000 0.000 0.277 56 Q C -1.217 174.724 176.000 -0.099 0.000 1.082 56 Q CA -1.071 54.690 55.803 -0.070 0.000 0.810 56 Q CB 2.471 31.170 28.738 -0.066 0.000 1.374 56 Q HN 0.885 nan 8.270 nan 0.000 0.422 57 A N 1.888 124.662 122.820 -0.077 0.000 2.350 57 A HA 0.883 5.203 4.320 0.000 0.000 0.318 57 A C -1.196 176.333 177.584 -0.092 0.000 1.132 57 A CA -0.598 51.375 52.037 -0.106 0.000 0.811 57 A CB 1.042 19.992 19.000 -0.083 0.000 1.313 57 A HN 0.637 nan 8.150 nan 0.000 0.454 58 L N 0.473 121.633 121.223 -0.105 0.000 2.322 58 L HA 0.466 4.806 4.340 0.000 0.000 0.269 58 L C -0.323 176.537 176.870 -0.017 0.000 1.012 58 L CA -1.176 53.630 54.840 -0.055 0.000 0.815 58 L CB 1.495 43.520 42.059 -0.057 0.000 1.295 58 L HN 0.714 nan 8.230 nan 0.000 0.438 59 L N 2.359 123.586 121.223 0.007 0.000 2.640 59 L HA 0.370 4.710 4.340 0.000 0.000 0.280 59 L C 0.561 177.469 176.870 0.063 0.000 1.229 59 L CA 1.473 56.325 54.840 0.020 0.000 0.919 59 L CB -0.674 41.393 42.059 0.014 0.000 1.168 59 L HN 0.794 nan 8.230 nan 0.000 0.496 63 V N -1.822 118.271 119.914 0.298 0.000 3.007 63 V HA 0.722 4.842 4.120 0.000 0.000 0.311 63 V C -0.428 175.815 176.094 0.248 0.000 1.120 63 V CA -0.983 61.460 62.300 0.238 0.000 0.980 63 V CB 2.488 34.344 31.823 0.055 0.000 1.033 63 V HN 0.561 nan 8.190 nan 0.000 0.429 64 K N 1.692 122.209 120.400 0.196 0.000 2.172 64 K HA 0.691 5.012 4.320 0.000 0.000 0.276 64 K C -1.021 175.507 176.600 -0.120 0.000 1.013 64 K CA -0.594 55.664 56.287 -0.048 0.000 0.913 64 K CB 1.946 34.424 32.500 -0.037 0.000 1.055 64 K HN 0.634 nan 8.250 nan 0.000 0.461 65 V N 5.732 125.504 119.914 -0.238 0.000 2.364 65 V HA 0.114 4.235 4.120 0.000 0.000 0.272 65 V C 1.022 177.020 176.094 -0.160 0.000 1.036 65 V CA -0.307 61.886 62.300 -0.178 0.000 0.880 65 V CB 0.926 32.636 31.823 -0.189 0.000 0.991 65 V HN 0.744 nan 8.190 nan 0.000 0.460 66 L N 3.801 124.945 121.223 -0.133 0.000 2.298 66 L HA 0.243 4.583 4.340 0.000 0.000 0.209 66 L C 0.834 177.658 176.870 -0.077 0.000 1.084 66 L CA 0.552 55.315 54.840 -0.130 0.000 0.816 66 L CB 0.002 41.962 42.059 -0.165 0.000 0.967 66 L HN 0.850 nan 8.230 nan 0.000 0.460 67 Q N -1.780 117.995 119.800 -0.041 0.000 2.702 67 Q HA 0.323 4.663 4.340 0.000 0.000 0.289 67 Q C -1.777 174.350 176.000 0.212 0.000 0.923 67 Q CA -0.884 54.960 55.803 0.069 0.000 0.787 67 Q CB 1.752 30.529 28.738 0.064 0.000 1.476 67 Q HN -0.046 nan 8.270 nan 0.000 0.402 68 Y N 0.939 121.300 120.300 0.101 0.000 2.373 68 Y HA 0.513 5.063 4.550 0.000 0.000 0.336 68 Y C -0.280 175.661 175.900 0.069 0.000 0.979 68 Y CA 0.173 58.298 58.100 0.041 0.000 1.080 68 Y CB 2.320 40.750 38.460 -0.050 0.000 1.190 68 Y HN 0.898 nan 8.280 nan 0.000 0.446 69 T N 0.171 114.409 114.554 -0.528 0.000 3.058 69 T HA 0.463 4.813 4.350 0.000 0.000 0.278 69 T C 0.958 175.297 174.700 -0.600 0.000 0.974 69 T CA 0.405 62.269 62.100 -0.392 0.000 0.893 69 T CB 0.442 69.242 68.868 -0.114 0.000 1.138 69 T HN 1.257 nan 8.240 nan 0.000 0.529 70 G N 0.080 108.207 108.800 -1.122 0.000 2.797 70 G HA2 -0.049 3.911 3.960 0.000 0.000 0.195 70 G HA3 -0.049 3.911 3.960 0.000 0.000 0.195 70 G C -0.524 174.161 174.900 -0.358 0.000 1.026 70 G CA -0.687 44.024 45.100 -0.648 0.000 0.759 70 G HN 0.362 nan 8.290 nan 0.000 0.475 71 W N 0.578 121.582 121.300 -0.494 0.000 2.639 71 W HA 0.823 5.484 4.660 0.000 0.000 0.347 71 W C -0.618 175.911 176.519 0.016 0.000 1.067 71 W CA -1.144 56.104 57.345 -0.162 0.000 1.218 71 W CB 0.820 30.269 29.460 -0.018 0.000 1.393 71 W HN 0.049 nan 8.180 nan 0.000 0.557 72 Y N 1.193 121.733 120.300 0.401 0.000 2.320 72 Y HA 0.218 4.768 4.550 0.000 0.000 0.334 72 Y C 0.429 176.339 175.900 0.016 0.000 1.055 72 Y CA -0.966 57.279 58.100 0.242 0.000 1.143 72 Y CB 1.163 39.702 38.460 0.131 0.000 1.193 72 Y HN 0.276 nan 8.280 nan 0.000 0.477 73 E N 5.468 125.503 120.200 -0.275 0.000 2.130 73 E HA 0.405 4.755 4.350 0.000 0.000 0.284 73 E C -0.969 175.418 176.600 -0.354 0.000 1.018 73 E CA -0.381 55.482 56.400 -0.896 0.000 0.817 73 E CB 0.425 29.145 29.700 -1.633 0.000 1.078 73 E HN 0.695 nan 8.360 nan 0.000 0.396 74 I N 0.624 121.052 120.570 -0.237 0.000 2.910 74 I HA 0.519 4.689 4.170 0.000 0.000 0.310 74 I C -0.809 175.258 176.117 -0.082 0.000 1.043 74 I CA -1.059 60.172 61.300 -0.116 0.000 1.053 74 I CB 1.963 39.926 38.000 -0.060 0.000 1.242 74 I HN 0.385 nan 8.210 nan 0.000 0.452 75 Q N 2.592 122.387 119.800 -0.008 0.000 2.292 75 Q HA 0.413 4.753 4.340 0.000 0.000 0.270 75 Q C -0.950 175.088 176.000 0.062 0.000 1.024 75 Q CA -0.668 55.168 55.803 0.055 0.000 0.768 75 Q CB 1.912 30.721 28.738 0.118 0.000 1.250 75 Q HN 0.915 nan 8.270 nan 0.000 0.447 76 T N 0.700 115.233 114.554 -0.034 0.000 2.816 76 T HA 0.325 4.675 4.350 0.000 0.000 0.282 76 T C -2.024 172.328 174.700 -0.580 0.000 0.993 76 T CA -1.596 60.399 62.100 -0.175 0.000 0.994 76 T CB 0.691 69.496 68.868 -0.104 0.000 1.025 76 T HN 0.419 nan 8.240 nan 0.000 0.529 77 P HA -0.010 nan 4.420 nan 0.000 0.231 77 P C 0.589 177.643 177.300 -0.410 0.000 1.158 77 P CA 0.681 63.211 63.100 -0.950 0.000 0.763 77 P CB -0.161 31.481 31.700 -0.096 0.000 0.805 78 D N -2.507 117.767 120.400 -0.209 0.000 2.340 78 D HA -0.028 4.612 4.640 0.000 0.000 0.217 78 D C 0.233 176.561 176.300 0.046 0.000 1.081 78 D CA -0.172 53.814 54.000 -0.022 0.000 0.842 78 D CB -0.744 40.058 40.800 0.004 0.000 0.934 78 D HN -0.057 nan 8.370 nan 0.000 0.511 79 D N -1.359 119.045 120.400 0.006 0.000 2.946 79 D HA -0.256 4.384 4.640 0.000 0.000 0.202 79 D C -0.545 175.815 176.300 0.101 0.000 1.068 79 D CA 0.592 54.665 54.000 0.122 0.000 1.011 79 D CB -1.872 39.019 40.800 0.151 0.000 1.105 79 D HN 0.454 nan 8.370 nan 0.000 0.425 80 Y N 1.344 121.631 120.300 -0.020 0.000 2.425 80 Y HA 0.292 4.842 4.550 0.000 0.000 0.331 80 Y C 1.169 177.058 175.900 -0.019 0.000 1.157 80 Y CA 0.716 58.808 58.100 -0.013 0.000 1.372 80 Y CB 0.772 39.215 38.460 -0.028 0.000 1.253 80 Y HN -0.031 nan 8.280 nan 0.000 0.536 81 T N 2.011 116.469 114.554 -0.159 0.000 2.855 81 T HA 0.890 5.240 4.350 0.000 0.000 0.281 81 T C -0.183 174.505 174.700 -0.020 0.000 1.007 81 T CA -0.281 61.761 62.100 -0.096 0.000 1.009 81 T CB 1.626 70.400 68.868 -0.157 0.000 0.983 81 T HN 0.961 nan 8.240 nan 0.000 0.455 82 G N 0.764 109.551 108.800 -0.022 0.000 2.576 82 G HA2 0.531 4.491 3.960 0.000 0.000 0.290 82 G HA3 0.531 4.491 3.960 0.000 0.000 0.290 82 G C -2.305 172.594 174.900 -0.001 0.000 1.442 82 G CA -1.165 43.995 45.100 0.100 0.000 0.792 82 G HN 0.703 nan 8.290 nan 0.000 0.491 83 W N 0.396 121.818 121.300 0.203 0.000 2.520 83 W HA 0.628 5.289 4.660 0.000 0.000 0.323 83 W C 0.213 176.984 176.519 0.421 0.000 1.062 83 W CA -0.662 56.864 57.345 0.302 0.000 1.215 83 W CB 2.112 31.735 29.460 0.271 0.000 1.340 83 W HN 0.485 nan 8.180 nan 0.000 0.516 84 V N -0.559 119.693 119.914 0.564 0.000 2.962 84 V HA 0.472 4.592 4.120 0.000 0.000 0.313 84 V C -0.041 175.870 176.094 -0.306 0.000 1.099 84 V CA -1.210 61.190 62.300 0.167 0.000 0.971 84 V CB 1.547 33.426 31.823 0.093 0.000 1.028 84 V HN 0.670 nan 8.190 nan 0.000 0.430 85 H N 2.340 120.744 119.070 -1.111 0.000 2.871 85 H HA 0.428 4.984 4.556 0.000 0.000 0.355 85 H C 0.818 175.907 175.328 -0.400 0.000 1.092 85 H CA 0.982 56.255 56.048 -1.291 0.000 1.420 85 H CB 1.300 30.538 29.762 -0.874 0.000 1.400 85 H HN 1.276 nan 8.280 nan 0.000 0.604 89 I N -1.142 119.230 120.570 -0.331 0.000 2.846 89 I HA 0.920 5.090 4.170 0.000 0.000 0.307 89 I C -0.338 175.792 176.117 0.023 0.000 1.053 89 I CA -0.647 60.500 61.300 -0.256 0.000 1.050 89 I CB 2.355 40.204 38.000 -0.251 0.000 1.239 89 I HN -0.066 nan 8.210 nan 0.000 0.439 90 T N 5.634 120.232 114.554 0.074 0.000 2.781 90 T HA 0.421 4.771 4.350 0.000 0.000 0.305 90 T C -2.270 172.383 174.700 -0.078 0.000 1.001 90 T CA -0.944 61.188 62.100 0.054 0.000 0.950 90 T CB 0.529 69.406 68.868 0.015 0.000 0.955 90 T HN 0.534 nan 8.240 nan 0.000 0.471 94 K N 0.606 120.988 120.400 -0.029 0.000 2.063 94 K HA -0.171 4.149 4.320 0.000 0.000 0.208 94 K C 1.467 177.992 176.600 -0.124 0.000 1.048 94 K CA 2.339 58.415 56.287 -0.352 0.000 0.928 94 K CB -0.377 31.971 32.500 -0.255 0.000 0.713 94 K HN 0.613 nan 8.250 nan 0.000 0.442 95 E N 0.701 120.886 120.200 -0.024 0.000 2.038 95 E HA -0.161 4.189 4.350 0.000 0.000 0.195 95 E C 1.949 178.576 176.600 0.046 0.000 1.000 95 E CA 1.315 57.721 56.400 0.010 0.000 0.803 95 E CB 0.007 29.713 29.700 0.010 0.000 0.750 95 E HN 0.132 nan 8.360 nan 0.000 0.448 96 K N -0.217 120.224 120.400 0.069 0.000 2.097 96 K HA -0.110 4.210 4.320 0.000 0.000 0.205 96 K C 2.219 178.919 176.600 0.167 0.000 1.050 96 K CA 0.958 57.308 56.287 0.104 0.000 0.938 96 K CB -0.512 32.043 32.500 0.092 0.000 0.718 96 K HN 0.276 nan 8.250 nan 0.000 0.442 97 Y N 2.369 122.671 120.300 0.002 0.000 2.200 97 Y HA -0.190 4.360 4.550 0.000 0.000 0.290 97 Y C 1.595 177.522 175.900 0.046 0.000 1.137 97 Y CA 1.611 59.719 58.100 0.014 0.000 1.163 97 Y CB -0.005 38.378 38.460 -0.128 0.000 0.988 97 Y HN 0.048 nan 8.280 nan 0.000 0.518 98 D N 0.168 120.663 120.400 0.159 0.000 2.144 98 D HA -0.186 4.454 4.640 0.000 0.000 0.200 98 D C 2.017 178.340 176.300 0.039 0.000 0.978 98 D CA 1.517 55.571 54.000 0.090 0.000 0.833 98 D CB -0.286 40.577 40.800 0.105 0.000 0.961 98 D HN 0.625 nan 8.370 nan 0.000 0.470 99 E N -0.177 120.056 120.200 0.055 0.000 2.072 99 E HA -0.155 4.195 4.350 0.000 0.000 0.191 99 E C 2.006 178.628 176.600 0.037 0.000 0.985 99 E CA 0.594 57.017 56.400 0.037 0.000 0.801 99 E CB -0.137 29.595 29.700 0.052 0.000 0.750 99 E HN 0.375 nan 8.360 nan 0.000 0.452 100 W N 1.708 122.967 121.300 -0.068 0.000 2.355 100 W HA -0.186 4.474 4.660 0.000 0.000 0.309 100 W C 1.461 177.921 176.519 -0.099 0.000 1.206 100 W CA 1.450 58.745 57.345 -0.083 0.000 1.284 100 W CB -0.424 28.969 29.460 -0.112 0.000 1.145 100 W HN 0.125 nan 8.180 nan 0.000 0.502 101 N N 0.520 119.167 118.700 -0.089 0.000 2.244 101 N HA -0.133 4.607 4.740 0.000 0.000 0.183 101 N C 1.838 177.289 175.510 -0.098 0.000 1.016 101 N CA 1.322 54.303 53.050 -0.115 0.000 0.866 101 N CB -0.578 37.856 38.487 -0.087 0.000 0.980 101 N HN 0.308 nan 8.380 nan 0.000 0.430 102 R N 0.655 121.105 120.500 -0.083 0.000 2.090 102 R HA 0.160 4.500 4.340 0.000 0.000 0.228 102 R C 0.680 176.915 176.300 -0.108 0.000 1.110 102 R CA 0.327 56.389 56.100 -0.063 0.000 0.973 102 R CB -0.127 30.149 30.300 -0.041 0.000 0.869 102 R HN 0.070 nan 8.270 nan 0.000 0.440 103 A N 2.198 124.908 122.820 -0.184 0.000 2.546 103 A HA -0.065 4.255 4.320 0.000 0.000 0.243 103 A C -0.065 177.402 177.584 -0.195 0.000 1.063 103 A CA -0.036 51.879 52.037 -0.203 0.000 0.757 103 A CB 0.022 18.845 19.000 -0.295 0.000 0.991 103 A HN 0.286 nan 8.150 nan 0.000 0.503 104 E N 1.704 121.852 120.200 -0.086 0.000 2.414 104 E HA 0.108 4.458 4.350 0.000 0.000 0.263 104 E C -0.191 176.384 176.600 -0.042 0.000 1.000 104 E CA -0.137 56.255 56.400 -0.014 0.000 0.914 104 E CB 0.428 30.207 29.700 0.131 0.000 0.948 104 E HN 0.458 nan 8.360 nan 0.000 0.444 105 K N 3.248 123.575 120.400 -0.122 0.000 2.106 105 K HA 0.386 4.707 4.320 0.000 0.000 0.246 105 K C -0.093 176.330 176.600 -0.295 0.000 0.987 105 K CA -0.860 55.302 56.287 -0.209 0.000 0.904 105 K CB 0.885 33.242 32.500 -0.238 0.000 1.071 105 K HN 0.462 nan 8.250 nan 0.000 0.453 106 I N 2.230 122.585 120.570 -0.358 0.000 2.315 106 I HA 0.163 4.333 4.170 0.000 0.000 0.291 106 I C -0.074 175.801 176.117 -0.403 0.000 1.006 106 I CA -0.788 60.204 61.300 -0.514 0.000 1.265 106 I CB 1.109 38.819 38.000 -0.484 0.000 1.387 106 I HN 0.106 nan 8.210 nan 0.000 0.475 107 V N 7.391 127.004 119.914 -0.502 0.000 2.427 107 V HA 0.303 4.424 4.120 0.000 0.000 0.286 107 V C 0.278 176.093 176.094 -0.465 0.000 1.034 107 V CA -0.823 61.120 62.300 -0.595 0.000 0.893 107 V CB 1.959 33.099 31.823 -1.140 0.000 0.982 107 V HN 0.384 nan 8.190 nan 0.000 0.452 108 V N 4.973 124.688 119.914 -0.332 0.000 2.455 108 V HA 0.182 4.302 4.120 0.000 0.000 0.273 108 V C 1.329 177.276 176.094 -0.245 0.000 1.045 108 V CA 0.622 62.795 62.300 -0.211 0.000 0.976 108 V CB 0.967 32.720 31.823 -0.117 0.000 0.993 108 V HN 1.122 nan 8.190 nan 0.000 0.475 109 T N 0.208 114.642 114.554 -0.199 0.000 3.015 109 T HA 0.119 4.469 4.350 0.000 0.000 0.250 109 T C 0.876 175.469 174.700 -0.178 0.000 1.057 109 T CA 0.033 62.032 62.100 -0.169 0.000 1.066 109 T CB 0.233 69.045 68.868 -0.094 0.000 0.959 109 T HN 0.451 nan 8.240 nan 0.000 0.488 110 S N 0.970 116.584 115.700 -0.144 0.000 2.601 110 S HA 0.285 4.755 4.470 0.000 0.000 0.271 110 S C 0.910 175.366 174.600 -0.241 0.000 1.305 110 S CA -0.670 57.426 58.200 -0.173 0.000 1.022 110 S CB 0.607 63.776 63.200 -0.051 0.000 0.940 110 S HN 0.333 nan 8.310 nan 0.000 0.525 111 H N 0.698 119.626 119.070 -0.238 0.000 2.319 111 H HA -0.022 4.534 4.556 0.000 0.000 0.299 111 H C -0.392 174.629 175.328 -0.511 0.000 1.092 111 H CA 1.535 57.278 56.048 -0.507 0.000 1.302 111 H CB 0.012 29.236 29.762 -0.897 0.000 1.373 111 H HN 0.506 nan 8.280 nan 0.000 0.497 112 Y N -1.444 118.920 120.300 0.106 0.000 2.545 112 Y HA 0.581 5.131 4.550 0.000 0.000 0.348 112 Y C 0.754 176.653 175.900 -0.002 0.000 1.002 112 Y CA -0.657 57.452 58.100 0.015 0.000 1.039 112 Y CB 2.208 40.679 38.460 0.019 0.000 1.271 112 Y HN 0.242 nan 8.280 nan 0.000 0.467 113 G N 0.345 109.180 108.800 0.059 0.000 2.340 113 G HA2 0.553 4.513 3.960 0.000 0.000 0.299 113 G HA3 0.553 4.513 3.960 0.000 0.000 0.299 113 G C -2.333 172.410 174.900 -0.262 0.000 1.291 113 G CA -0.846 44.282 45.100 0.046 0.000 0.841 113 G HN 0.292 nan 8.290 nan 0.000 0.500 114 F N -0.209 119.782 119.950 0.068 0.000 2.629 114 F HA 0.750 5.277 4.527 0.000 0.000 0.316 114 F C 0.606 176.285 175.800 -0.202 0.000 1.081 114 F CA -0.292 57.641 58.000 -0.112 0.000 0.954 114 F CB 2.706 41.538 39.000 -0.280 0.000 1.337 114 F HN 0.639 nan 8.300 nan 0.000 0.474 115 T N -1.746 112.774 114.554 -0.057 0.000 2.918 115 T HA 0.750 5.100 4.350 0.000 0.000 0.286 115 T C -1.351 173.174 174.700 -0.290 0.000 1.026 115 T CA -0.590 61.506 62.100 -0.007 0.000 1.031 115 T CB 1.419 70.423 68.868 0.227 0.000 1.046 115 T HN 0.382 nan 8.240 nan 0.000 0.479 116 Y N -0.312 120.144 120.300 0.259 0.000 2.602 116 Y HA 0.462 5.012 4.550 0.000 0.000 0.342 116 Y C 1.569 177.570 175.900 0.170 0.000 1.029 116 Y CA -1.210 56.983 58.100 0.154 0.000 1.080 116 Y CB 1.726 40.212 38.460 0.043 0.000 1.284 116 Y HN 0.723 nan 8.280 nan 0.000 0.485 117 E N 0.704 121.061 120.200 0.261 0.000 2.208 117 E HA -0.024 4.326 4.350 0.000 0.000 0.193 117 E C -0.387 176.359 176.600 0.244 0.000 0.988 117 E CA 0.961 57.485 56.400 0.206 0.000 0.828 117 E CB 0.301 30.068 29.700 0.111 0.000 0.763 117 E HN 0.437 nan 8.360 nan 0.000 0.478 118 K N 0.374 120.815 120.400 0.068 0.000 2.395 118 K HA 0.260 4.580 4.320 0.000 0.000 0.247 118 K C -2.650 173.485 176.600 -0.775 0.000 0.973 118 K CA -2.174 53.926 56.287 -0.312 0.000 0.828 118 K CB 1.968 34.316 32.500 -0.253 0.000 1.272 118 K HN -0.238 nan 8.250 nan 0.000 0.439 119 P HA 0.052 nan 4.420 nan 0.000 0.230 119 P C -1.347 175.199 177.300 -1.256 0.000 1.791 119 P CA 0.402 62.572 63.100 -1.549 0.000 1.020 119 P CB -0.088 30.986 31.700 -1.043 0.000 1.977 120 D N 1.882 121.593 120.400 -1.148 0.000 2.861 120 D HA 0.030 4.670 4.640 0.000 0.000 0.216 120 D C 0.227 176.120 176.300 -0.678 0.000 1.323 120 D CA -0.301 53.340 54.000 -0.600 0.000 0.917 120 D CB 1.326 41.910 40.800 -0.361 0.000 1.582 120 D HN -0.006 nan 8.370 nan 0.000 0.576 121 D N 1.470 121.586 120.400 -0.474 0.000 2.363 121 D HA -0.043 4.597 4.640 0.000 0.000 0.226 121 D C 0.330 176.333 176.300 -0.496 0.000 1.020 121 D CA 0.308 53.777 54.000 -0.884 0.000 0.892 121 D CB 0.324 40.974 40.800 -0.250 0.000 0.900 121 D HN 0.206 nan 8.370 nan 0.000 0.531 122 D N -0.144 120.089 120.400 -0.277 0.000 2.369 122 D HA 0.014 4.654 4.640 0.000 0.000 0.211 122 D C 0.543 176.797 176.300 -0.077 0.000 1.077 122 D CA 0.145 54.074 54.000 -0.118 0.000 0.842 122 D CB 0.474 41.228 40.800 -0.076 0.000 0.947 122 D HN 0.279 nan 8.370 nan 0.000 0.509 123 S N 0.006 115.644 115.700 -0.104 0.000 2.669 123 S HA 0.250 4.720 4.470 0.000 0.000 0.270 123 S C 0.288 174.970 174.600 0.136 0.000 1.225 123 S CA -0.762 57.434 58.200 -0.006 0.000 0.991 123 S CB 1.931 65.101 63.200 -0.051 0.000 0.987 123 S HN -0.109 nan 8.310 nan 0.000 0.552 124 Q N 1.770 121.626 119.800 0.093 0.000 2.283 124 Q HA 0.175 4.515 4.340 0.000 0.000 0.301 124 Q C 0.243 176.321 176.000 0.130 0.000 1.063 124 Q CA 0.415 56.269 55.803 0.085 0.000 0.952 124 Q CB -0.103 28.661 28.738 0.043 0.000 1.166 124 Q HN 0.829 nan 8.270 nan 0.000 0.381 125 T N 0.276 114.865 114.554 0.058 0.000 2.860 125 T HA 0.284 4.634 4.350 0.000 0.000 0.299 125 T C 0.820 175.526 174.700 0.010 0.000 1.045 125 T CA -0.479 61.602 62.100 -0.033 0.000 1.071 125 T CB 1.027 69.829 68.868 -0.109 0.000 0.985 125 T HN 0.401 nan 8.240 nan 0.000 0.537 126 V N 0.750 120.670 119.914 0.010 0.000 2.806 126 V HA 0.284 4.404 4.120 0.000 0.000 0.239 126 V C 1.118 177.210 176.094 -0.002 0.000 1.113 126 V CA 1.143 63.431 62.300 -0.021 0.000 1.137 126 V CB 0.189 31.988 31.823 -0.039 0.000 0.865 126 V HN 1.244 nan 8.190 nan 0.000 0.482 127 S N -0.309 115.456 115.700 0.109 0.000 2.636 127 S HA 0.334 4.804 4.470 0.000 0.000 0.268 127 S C -1.851 172.840 174.600 0.152 0.000 1.159 127 S CA -0.688 57.601 58.200 0.149 0.000 0.815 127 S CB 1.733 65.033 63.200 0.167 0.000 1.130 127 S HN 0.405 nan 8.310 nan 0.000 0.471 128 D N 0.341 120.734 120.400 -0.011 0.000 2.383 128 D HA 0.540 5.180 4.640 0.000 0.000 0.248 128 D C 0.504 176.718 176.300 -0.143 0.000 1.170 128 D CA -0.351 53.417 54.000 -0.386 0.000 0.977 128 D CB 1.178 41.701 40.800 -0.463 0.000 1.120 128 D HN 1.193 nan 8.370 nan 0.000 0.481 129 V N -2.858 116.953 119.914 -0.172 0.000 3.078 129 V HA 0.768 4.888 4.120 0.000 0.000 0.311 129 V C -0.128 175.957 176.094 -0.015 0.000 1.138 129 V CA -0.951 61.319 62.300 -0.049 0.000 1.007 129 V CB 1.297 33.107 31.823 -0.021 0.000 1.045 129 V HN 0.765 nan 8.190 nan 0.000 0.432 130 V N -0.734 119.192 119.914 0.020 0.000 3.102 130 V HA 1.023 5.143 4.120 0.000 0.000 0.312 130 V C 0.542 176.642 176.094 0.010 0.000 1.135 130 V CA -0.593 61.742 62.300 0.057 0.000 1.022 130 V CB 1.329 33.217 31.823 0.109 0.000 1.056 130 V HN 2.207 nan 8.190 nan 0.000 0.436 131 A N 1.089 123.901 122.820 -0.014 0.000 2.565 131 A HA 0.517 4.837 4.320 0.000 0.000 0.237 131 A C 1.581 179.186 177.584 0.035 0.000 1.053 131 A CA 0.969 52.978 52.037 -0.048 0.000 0.755 131 A CB -0.720 18.223 19.000 -0.095 0.000 0.980 131 A HN 2.894 nan 8.150 nan 0.000 0.506 132 G N 1.892 110.695 108.800 0.005 0.000 2.258 132 G HA2 -0.254 3.706 3.960 0.000 0.000 0.233 132 G HA3 -0.254 3.706 3.960 0.000 0.000 0.233 132 G C 0.268 175.262 174.900 0.156 0.000 1.006 132 G CA 0.249 45.462 45.100 0.188 0.000 0.620 132 G HN 0.951 nan 8.290 nan 0.000 0.511 133 N N 0.975 119.696 118.700 0.036 0.000 2.454 133 N HA 0.399 5.139 4.740 0.000 0.000 0.254 133 N C 0.100 175.582 175.510 -0.047 0.000 1.228 133 N CA 0.378 53.434 53.050 0.010 0.000 0.900 133 N CB 0.225 38.698 38.487 -0.023 0.000 1.089 133 N HN 0.361 nan 8.380 nan 0.000 0.449 134 R N 2.219 122.722 120.500 0.005 0.000 2.538 134 R HA 0.497 4.837 4.340 0.000 0.000 0.292 134 R C -1.072 175.254 176.300 0.043 0.000 1.008 134 R CA -0.652 55.430 56.100 -0.030 0.000 0.896 134 R CB 1.561 31.869 30.300 0.013 0.000 1.187 134 R HN 0.354 nan 8.270 nan 0.000 0.440 135 L N 1.559 122.742 121.223 -0.067 0.000 2.354 135 L HA 0.494 4.834 4.340 0.000 0.000 0.264 135 L C -0.113 176.664 176.870 -0.156 0.000 1.008 135 L CA -1.024 53.793 54.840 -0.039 0.000 0.819 135 L CB 2.285 44.257 42.059 -0.145 0.000 1.339 135 L HN 0.385 nan 8.230 nan 0.000 0.420 136 K N 1.387 121.672 120.400 -0.192 0.000 2.412 136 K HA -0.011 4.309 4.320 0.000 0.000 0.284 136 K C -0.888 175.708 176.600 -0.007 0.000 1.046 136 K CA -0.388 55.740 56.287 -0.265 0.000 0.999 136 K CB 0.508 32.858 32.500 -0.250 0.000 0.941 136 K HN 0.402 nan 8.250 nan 0.000 0.474 137 W N 4.981 126.155 121.300 -0.209 0.000 2.368 137 W HA 0.056 4.716 4.660 0.000 0.000 0.316 137 W C 0.022 176.483 176.519 -0.096 0.000 1.375 137 W CA -0.368 56.887 57.345 -0.150 0.000 1.261 137 W CB 0.546 29.893 29.460 -0.187 0.000 1.298 137 W HN 0.661 nan 8.180 nan 0.000 0.539 138 E N 3.554 123.830 120.200 0.126 0.000 2.562 138 E HA 0.308 4.658 4.350 0.000 0.000 0.214 138 E C 0.827 177.367 176.600 -0.100 0.000 0.979 138 E CA 0.475 56.850 56.400 -0.041 0.000 1.002 138 E CB 0.587 30.287 29.700 0.001 0.000 1.048 138 E HN 0.635 nan 8.360 nan 0.000 0.488 139 G N 0.249 108.975 108.800 -0.124 0.000 2.325 139 G HA2 0.076 4.036 3.960 0.000 0.000 0.285 139 G HA3 0.076 4.036 3.960 0.000 0.000 0.285 139 G C -1.081 174.029 174.900 0.351 0.000 1.303 139 G CA -0.598 44.484 45.100 -0.030 0.000 0.970 139 G HN -0.007 nan 8.290 nan 0.000 0.490 140 S N -0.539 115.348 115.700 0.312 0.000 2.540 140 S HA 0.792 5.262 4.470 0.000 0.000 0.275 140 S C -0.973 173.789 174.600 0.271 0.000 1.123 140 S CA -0.639 57.795 58.200 0.391 0.000 0.907 140 S CB 2.175 65.625 63.200 0.417 0.000 1.081 140 S HN 0.938 nan 8.310 nan 0.000 0.476 141 K N 1.182 121.741 120.400 0.265 0.000 2.619 141 K HA 0.590 4.911 4.320 0.000 0.000 0.251 141 K C 0.410 177.085 176.600 0.126 0.000 0.987 141 K CA 0.624 57.014 56.287 0.172 0.000 0.844 141 K CB 0.675 33.272 32.500 0.161 0.000 1.237 141 K HN 0.932 nan 8.250 nan 0.000 0.447 142 G N 3.650 112.496 108.800 0.077 0.000 2.583 142 G HA2 -0.375 3.585 3.960 0.000 0.000 0.292 142 G HA3 -0.375 3.585 3.960 0.000 0.000 0.292 142 G C 0.278 175.199 174.900 0.034 0.000 1.203 142 G CA 0.493 45.629 45.100 0.060 0.000 0.987 142 G HN 1.073 nan 8.290 nan 0.000 0.554 143 H N -0.082 118.965 119.070 -0.039 0.000 2.568 143 H HA 0.585 5.141 4.556 0.000 0.000 0.302 143 H C -0.164 174.767 175.328 -0.662 0.000 1.065 143 H CA -0.105 55.730 56.048 -0.355 0.000 1.140 143 H CB -0.232 29.296 29.762 -0.390 0.000 1.474 143 H HN 0.267 nan 8.280 nan 0.000 0.545 144 F N 0.769 120.554 119.950 -0.276 0.000 2.579 144 F HA 0.388 4.915 4.527 0.000 0.000 0.324 144 F C -0.691 175.022 175.800 -0.144 0.000 1.058 144 F CA -1.257 56.630 58.000 -0.188 0.000 0.944 144 F CB 1.337 40.331 39.000 -0.011 0.000 1.245 144 F HN -0.080 nan 8.300 nan 0.000 0.477 145 Y N 1.054 121.557 120.300 0.338 0.000 2.341 145 Y HA 0.360 4.910 4.550 0.000 0.000 0.337 145 Y C 0.117 176.189 175.900 0.287 0.000 1.014 145 Y CA -1.273 57.003 58.100 0.293 0.000 1.111 145 Y CB 1.221 39.716 38.460 0.058 0.000 1.194 145 Y HN 0.358 nan 8.280 nan 0.000 0.462 146 K N 3.427 124.058 120.400 0.384 0.000 2.322 146 K HA 0.550 4.870 4.320 0.000 0.000 0.283 146 K C -0.885 175.783 176.600 0.113 0.000 1.042 146 K CA -0.330 55.938 56.287 -0.032 0.000 0.958 146 K CB 0.411 32.844 32.500 -0.111 0.000 0.984 146 K HN 0.617 nan 8.250 nan 0.000 0.473 147 V N -0.109 119.810 119.914 0.009 0.000 3.102 147 V HA 0.716 4.836 4.120 0.000 0.000 0.312 147 V C -0.788 175.357 176.094 0.086 0.000 1.135 147 V CA -0.962 61.385 62.300 0.078 0.000 1.022 147 V CB 1.677 33.538 31.823 0.064 0.000 1.056 147 V HN 0.832 nan 8.190 nan 0.000 0.436 148 S N 0.573 116.347 115.700 0.124 0.000 2.549 148 S HA 0.805 5.275 4.470 0.000 0.000 0.280 148 S C -1.367 173.416 174.600 0.305 0.000 1.109 148 S CA -0.624 57.712 58.200 0.227 0.000 0.905 148 S CB 1.643 64.951 63.200 0.180 0.000 1.081 148 S HN 0.717 nan 8.310 nan 0.000 0.477 149 Y N 1.677 122.079 120.300 0.170 0.000 2.326 149 Y HA 0.412 4.962 4.550 0.000 0.000 0.324 149 Y C -1.537 174.393 175.900 0.050 0.000 1.291 149 Y CA -1.826 56.361 58.100 0.144 0.000 1.348 149 Y CB 0.519 39.005 38.460 0.043 0.000 1.294 149 Y HN 0.468 nan 8.280 nan 0.000 0.525 150 P HA -0.153 nan 4.420 nan 0.000 0.218 150 P C 0.725 177.924 177.300 -0.169 0.000 1.149 150 P CA 1.887 64.693 63.100 -0.489 0.000 0.817 150 P CB 0.191 31.432 31.700 -0.764 0.000 0.785 151 D N -2.035 118.288 120.400 -0.128 0.000 2.347 151 D HA -0.021 4.619 4.640 0.000 0.000 0.215 151 D C 1.427 177.672 176.300 -0.092 0.000 0.976 151 D CA 1.234 55.111 54.000 -0.206 0.000 0.884 151 D CB -0.296 40.204 40.800 -0.500 0.000 0.915 151 D HN 0.268 nan 8.370 nan 0.000 0.526 152 G N 0.883 109.685 108.800 0.004 0.000 2.284 152 G HA2 -0.238 3.722 3.960 0.000 0.000 0.201 152 G HA3 -0.238 3.722 3.960 0.000 0.000 0.201 152 G C 0.350 175.275 174.900 0.042 0.000 0.998 152 G CA -0.341 44.779 45.100 0.033 0.000 0.651 152 G HN 0.301 nan 8.290 nan 0.000 0.489 153 R N 0.855 121.358 120.500 0.005 0.000 2.640 153 R HA 0.361 4.701 4.340 0.000 0.000 0.270 153 R C 0.017 176.383 176.300 0.109 0.000 1.024 153 R CA 0.445 56.518 56.100 -0.045 0.000 1.085 153 R CB 0.269 30.373 30.300 -0.326 0.000 0.963 153 R HN 0.230 nan 8.270 nan 0.000 0.426 154 Q N 0.853 120.692 119.800 0.065 0.000 2.274 154 Q HA 0.671 5.012 4.340 0.000 0.000 0.260 154 Q C -0.788 175.259 176.000 0.079 0.000 0.974 154 Q CA -0.542 55.308 55.803 0.078 0.000 0.876 154 Q CB 2.388 31.138 28.738 0.020 0.000 1.297 154 Q HN 0.733 nan 8.270 nan 0.000 0.446 155 A N 1.630 124.487 122.820 0.062 0.000 2.568 155 A HA 0.782 5.103 4.320 0.000 0.000 0.291 155 A C -1.942 175.583 177.584 -0.098 0.000 1.159 155 A CA -0.590 51.510 52.037 0.104 0.000 0.679 155 A CB 1.216 20.397 19.000 0.301 0.000 1.285 155 A HN 0.549 nan 8.150 nan 0.000 0.428 156 Y N -0.674 119.752 120.300 0.210 0.000 2.409 156 Y HA 0.715 5.265 4.550 0.000 0.000 0.343 156 Y C -0.217 175.932 175.900 0.415 0.000 0.973 156 Y CA -0.397 57.850 58.100 0.245 0.000 1.064 156 Y CB 2.159 40.627 38.460 0.014 0.000 1.207 156 Y HN 0.677 nan 8.280 nan 0.000 0.452 157 I N 1.816 122.754 120.570 0.613 0.000 2.582 157 I HA 0.394 4.564 4.170 0.000 0.000 0.292 157 I C -0.370 176.002 176.117 0.424 0.000 1.066 157 I CA -0.525 61.093 61.300 0.529 0.000 1.053 157 I CB 1.554 39.731 38.000 0.295 0.000 1.241 157 I HN 0.616 nan 8.210 nan 0.000 0.421 158 S N 5.286 121.132 115.700 0.243 0.000 2.560 158 S HA 0.158 4.628 4.470 0.000 0.000 0.284 158 S C 1.222 175.658 174.600 -0.273 0.000 1.327 158 S CA 0.064 58.072 58.200 -0.320 0.000 1.055 158 S CB 0.670 63.771 63.200 -0.166 0.000 0.868 158 S HN 0.757 nan 8.310 nan 0.000 0.506 159 R N 1.744 121.892 120.500 -0.586 0.000 2.237 159 R HA -0.035 4.305 4.340 0.000 0.000 0.219 159 R C 1.183 177.311 176.300 -0.288 0.000 1.080 159 R CA 0.966 56.771 56.100 -0.491 0.000 0.995 159 R CB -0.237 29.683 30.300 -0.634 0.000 0.875 159 R HN 0.690 nan 8.270 nan 0.000 0.462 160 H N -0.019 118.993 119.070 -0.096 0.000 2.535 160 H HA 0.021 4.577 4.556 0.000 0.000 0.273 160 H C 1.764 177.078 175.328 -0.023 0.000 0.983 160 H CA 0.886 56.892 56.048 -0.070 0.000 1.238 160 H CB 0.257 29.956 29.762 -0.104 0.000 1.412 160 H HN 0.364 nan 8.280 nan 0.000 0.562 161 I N -1.787 118.827 120.570 0.073 0.000 4.240 161 I HA 0.299 4.469 4.170 0.000 0.000 0.331 161 I C 0.050 176.169 176.117 0.003 0.000 1.381 161 I CA -0.355 60.975 61.300 0.051 0.000 1.136 161 I CB 0.750 38.803 38.000 0.088 0.000 1.137 161 I HN 0.021 nan 8.210 nan 0.000 0.411 162 S N 0.895 116.602 115.700 0.012 0.000 2.588 162 S HA 0.705 5.175 4.470 0.000 0.000 0.269 162 S C -1.134 173.466 174.600 0.001 0.000 1.157 162 S CA -0.615 57.562 58.200 -0.038 0.000 0.824 162 S CB 1.998 65.185 63.200 -0.021 0.000 1.126 162 S HN 0.507 nan 8.310 nan 0.000 0.464 163 Q N -0.946 118.740 119.800 -0.190 0.000 2.482 163 Q HA 0.642 4.982 4.340 0.000 0.000 0.286 163 Q C -3.403 172.258 176.000 -0.565 0.000 1.007 163 Q CA -2.344 53.301 55.803 -0.263 0.000 0.801 163 Q CB 1.350 30.048 28.738 -0.066 0.000 1.455 163 Q HN 0.372 nan 8.270 nan 0.000 0.398 164 P HA -0.066 nan 4.420 nan 0.000 0.265 164 P C 0.122 177.225 177.300 -0.328 0.000 1.193 164 P CA 0.223 62.821 63.100 -0.836 0.000 0.765 164 P CB 0.683 31.799 31.700 -0.973 0.000 0.823 165 E N 2.433 122.484 120.200 -0.249 0.000 2.086 165 E HA -0.270 4.080 4.350 0.000 0.000 0.200 165 E C 1.591 178.256 176.600 0.108 0.000 1.012 165 E CA 2.252 58.631 56.400 -0.034 0.000 0.812 165 E CB -0.119 29.544 29.700 -0.061 0.000 0.743 165 E HN 0.548 nan 8.360 nan 0.000 0.453 166 S N 0.592 116.318 115.700 0.044 0.000 2.356 166 S HA -0.222 4.248 4.470 0.000 0.000 0.223 166 S C 2.038 176.664 174.600 0.044 0.000 1.032 166 S CA 1.493 59.726 58.200 0.055 0.000 1.005 166 S CB -0.376 62.863 63.200 0.066 0.000 0.867 166 S HN 0.224 nan 8.310 nan 0.000 0.449 167 K N -0.075 120.343 120.400 0.030 0.000 2.057 167 K HA -0.168 4.152 4.320 0.000 0.000 0.207 167 K C 2.043 178.671 176.600 0.047 0.000 1.049 167 K CA 1.434 57.735 56.287 0.023 0.000 0.931 167 K CB -0.422 32.078 32.500 0.000 0.000 0.714 167 K HN 0.583 nan 8.250 nan 0.000 0.440 168 W N 1.971 123.193 121.300 -0.131 0.000 2.333 168 W HA -0.174 4.487 4.660 0.000 0.000 0.316 168 W C 1.968 178.417 176.519 -0.116 0.000 1.215 168 W CA 1.852 59.115 57.345 -0.137 0.000 1.278 168 W CB -0.180 29.175 29.460 -0.175 0.000 1.154 168 W HN -0.009 nan 8.180 nan 0.000 0.486 169 R N -0.104 120.339 120.500 -0.096 0.000 2.091 169 R HA -0.133 4.207 4.340 0.000 0.000 0.238 169 R C 2.381 178.535 176.300 -0.243 0.000 1.136 169 R CA 1.670 57.594 56.100 -0.293 0.000 0.959 169 R CB -0.977 29.278 30.300 -0.075 0.000 0.856 169 R HN 0.263 nan 8.270 nan 0.000 0.437 170 A N -0.315 122.427 122.820 -0.131 0.000 2.014 170 A HA -0.067 4.253 4.320 0.000 0.000 0.218 170 A C 2.053 179.562 177.584 -0.125 0.000 1.163 170 A CA 1.317 53.293 52.037 -0.102 0.000 0.652 170 A CB -0.123 18.847 19.000 -0.049 0.000 0.808 170 A HN 0.206 nan 8.150 nan 0.000 0.449 171 S N -0.982 114.621 115.700 -0.161 0.000 2.524 171 S HA 0.303 4.773 4.470 0.000 0.000 0.216 171 S C 0.622 175.096 174.600 -0.210 0.000 0.987 171 S CA -0.431 57.680 58.200 -0.149 0.000 0.909 171 S CB -0.399 62.735 63.200 -0.110 0.000 0.781 171 S HN 0.465 nan 8.310 nan 0.000 0.521 172 L N 2.398 123.418 121.223 -0.338 0.000 2.485 172 L HA 0.157 4.497 4.340 0.000 0.000 0.275 172 L C -0.156 176.592 176.870 -0.203 0.000 1.207 172 L CA 0.421 55.030 54.840 -0.385 0.000 0.855 172 L CB 0.558 42.258 42.059 -0.599 0.000 1.114 172 L HN 0.080 nan 8.230 nan 0.000 0.485 173 K N 2.547 122.885 120.400 -0.104 0.000 2.259 173 K HA 0.359 4.679 4.320 0.000 0.000 0.252 173 K C -0.477 176.112 176.600 -0.018 0.000 0.936 173 K CA -0.406 55.847 56.287 -0.056 0.000 0.810 173 K CB 1.800 34.278 32.500 -0.036 0.000 1.143 173 K HN 0.429 nan 8.250 nan 0.000 0.427 174 Q N 1.089 120.830 119.800 -0.099 0.000 2.110 174 Q HA 0.069 4.409 4.340 0.000 0.000 0.232 174 Q C -1.087 174.798 176.000 -0.191 0.000 0.810 174 Q CA -0.298 55.420 55.803 -0.141 0.000 1.083 174 Q CB 0.627 29.294 28.738 -0.118 0.000 1.193 174 Q HN 0.656 nan 8.270 nan 0.000 0.471 175 D N -0.983 119.311 120.400 -0.175 0.000 2.387 175 D HA 0.310 4.950 4.640 0.000 0.000 0.251 175 D C 1.025 177.216 176.300 -0.183 0.000 1.141 175 D CA -0.191 53.708 54.000 -0.168 0.000 0.987 175 D CB 0.819 41.545 40.800 -0.122 0.000 1.116 175 D HN -0.031 nan 8.370 nan 0.000 0.491 176 A N 0.433 123.160 122.820 -0.155 0.000 1.892 176 A HA -0.250 4.071 4.320 0.000 0.000 0.218 176 A C 1.936 179.472 177.584 -0.080 0.000 1.188 176 A CA 1.403 53.369 52.037 -0.118 0.000 0.631 176 A CB -0.760 18.194 19.000 -0.077 0.000 0.822 176 A HN 0.613 nan 8.150 nan 0.000 0.447 177 E N 0.391 120.551 120.200 -0.066 0.000 2.085 177 E HA -0.170 4.180 4.350 0.000 0.000 0.194 177 E C 2.524 179.098 176.600 -0.042 0.000 0.994 177 E CA 1.628 58.004 56.400 -0.040 0.000 0.801 177 E CB -0.686 28.991 29.700 -0.040 0.000 0.743 177 E HN 0.800 nan 8.360 nan 0.000 0.453 178 S N 0.546 116.196 115.700 -0.084 0.000 2.368 178 S HA -0.129 4.341 4.470 0.000 0.000 0.224 178 S C 2.151 176.647 174.600 -0.173 0.000 1.029 178 S CA 0.857 59.010 58.200 -0.079 0.000 0.988 178 S CB -0.414 62.733 63.200 -0.088 0.000 0.838 178 S HN 0.081 nan 8.310 nan 0.000 0.462 179 I N 1.719 122.096 120.570 -0.322 0.000 2.315 179 I HA -0.020 4.150 4.170 0.000 0.000 0.248 179 I C 2.329 178.445 176.117 -0.003 0.000 1.117 179 I CA 0.999 62.138 61.300 -0.269 0.000 1.404 179 I CB -0.349 37.525 38.000 -0.210 0.000 1.071 179 I HN 0.312 nan 8.210 nan 0.000 0.419 180 I N -0.053 120.539 120.570 0.036 0.000 2.252 180 I HA -0.308 3.862 4.170 0.000 0.000 0.245 180 I C 2.521 178.790 176.117 0.252 0.000 1.102 180 I CA 1.231 62.616 61.300 0.142 0.000 1.385 180 I CB -0.396 37.690 38.000 0.144 0.000 1.064 180 I HN 0.162 nan 8.210 nan 0.000 0.414 181 K N 0.495 120.992 120.400 0.161 0.000 2.063 181 K HA -0.205 4.115 4.320 0.000 0.000 0.208 181 K C 2.073 178.793 176.600 0.201 0.000 1.048 181 K CA 2.073 58.449 56.287 0.149 0.000 0.928 181 K CB -0.094 32.451 32.500 0.075 0.000 0.713 181 K HN 0.260 nan 8.250 nan 0.000 0.442 182 T N 0.622 115.305 114.554 0.216 0.000 2.708 182 T HA -0.114 4.236 4.350 0.000 0.000 0.266 182 T C 1.840 176.669 174.700 0.215 0.000 1.037 182 T CA 1.293 63.537 62.100 0.239 0.000 1.146 182 T CB -0.292 68.790 68.868 0.357 0.000 0.865 182 T HN 0.404 nan 8.240 nan 0.000 0.435 183 A N 0.381 123.305 122.820 0.173 0.000 1.940 183 A HA -0.129 4.191 4.320 0.000 0.000 0.219 183 A C 2.029 179.642 177.584 0.049 0.000 1.176 183 A CA 1.497 53.586 52.037 0.087 0.000 0.631 183 A CB -1.092 17.923 19.000 0.025 0.000 0.814 183 A HN 0.590 nan 8.150 nan 0.000 0.446 184 Y N 1.314 121.643 120.300 0.049 0.000 2.352 184 Y HA -0.094 4.456 4.550 0.000 0.000 0.292 184 Y C 2.181 178.110 175.900 0.048 0.000 1.136 184 Y CA 1.239 59.359 58.100 0.034 0.000 1.227 184 Y CB -0.553 37.921 38.460 0.022 0.000 0.991 184 Y HN 0.475 nan 8.280 nan 0.000 0.545 188 G N 4.877 113.682 108.800 0.009 0.000 2.225 188 G HA2 -0.243 3.717 3.960 0.000 0.000 0.254 188 G HA3 -0.243 3.717 3.960 0.000 0.000 0.254 188 G C 0.301 175.214 174.900 0.022 0.000 0.988 188 G CA 0.022 45.133 45.100 0.018 0.000 0.625 188 G HN 0.513 nan 8.290 nan 0.000 0.527 189 I N 3.157 123.733 120.570 0.011 0.000 2.752 189 I HA 0.174 4.344 4.170 0.000 0.000 0.287 189 I C -1.455 174.684 176.117 0.038 0.000 1.188 189 I CA -1.487 59.825 61.300 0.020 0.000 1.427 189 I CB 0.718 38.709 38.000 -0.015 0.000 1.365 189 I HN -0.027 nan 8.210 nan 0.000 0.585 190 P HA -0.035 nan 4.420 nan 0.000 0.272 190 P C -1.009 176.351 177.300 0.100 0.000 1.223 190 P CA -0.047 63.099 63.100 0.076 0.000 0.784 190 P CB 0.305 32.043 31.700 0.063 0.000 0.923 191 Y N 3.402 123.718 120.300 0.026 0.000 2.411 191 Y HA 0.418 4.968 4.550 0.000 0.000 0.333 191 Y C -0.588 175.351 175.900 0.065 0.000 1.186 191 Y CA -0.112 58.015 58.100 0.044 0.000 1.381 191 Y CB 0.362 38.854 38.460 0.053 0.000 1.273 191 Y HN 0.232 nan 8.280 nan 0.000 0.546 192 L N 7.800 128.800 121.223 -0.371 0.000 2.541 192 L HA 0.253 4.593 4.340 0.000 0.000 0.266 192 L C -1.432 175.266 176.870 -0.286 0.000 0.966 192 L CA -0.816 53.943 54.840 -0.135 0.000 0.871 192 L CB 0.811 42.837 42.059 -0.054 0.000 1.232 192 L HN 0.828 nan 8.230 nan 0.000 0.408 193 W N 7.326 128.544 121.300 -0.138 0.000 2.476 193 W HA 0.233 4.893 4.660 0.000 0.000 0.338 193 W C 0.924 177.403 176.519 -0.066 0.000 1.328 193 W CA 1.275 58.597 57.345 -0.039 0.000 1.300 193 W CB 0.560 30.105 29.460 0.142 0.000 1.252 193 W HN 1.117 nan 8.180 nan 0.000 0.568 194 A N 3.906 126.298 122.820 -0.713 0.000 2.979 194 A HA -0.205 4.115 4.320 0.000 0.000 0.260 194 A C 0.744 178.149 177.584 -0.297 0.000 1.282 194 A CA 1.217 52.935 52.037 -0.531 0.000 0.971 194 A CB -2.101 16.688 19.000 -0.351 0.000 1.124 194 A HN 1.404 nan 8.150 nan 0.000 0.826 195 G N -0.633 108.000 108.800 -0.280 0.000 2.343 195 G HA2 0.472 4.432 3.960 0.000 0.000 0.254 195 G HA3 0.472 4.432 3.960 0.000 0.000 0.254 195 G C 0.385 175.173 174.900 -0.188 0.000 1.277 195 G CA 0.857 45.842 45.100 -0.192 0.000 0.909 195 G HN 0.932 nan 8.290 nan 0.000 0.502 196 T N 0.153 114.627 114.554 -0.134 0.000 3.571 196 T HA 0.464 4.814 4.350 0.000 0.000 0.292 196 T C 0.352 175.006 174.700 -0.077 0.000 0.994 196 T CA 0.052 62.075 62.100 -0.129 0.000 0.996 196 T CB -0.069 68.696 68.868 -0.171 0.000 1.185 196 T HN 0.943 nan 8.240 nan 0.000 0.482 197 S N -1.018 114.660 115.700 -0.038 0.000 2.688 197 S HA 0.521 4.991 4.470 0.000 0.000 0.275 197 S C 0.812 175.439 174.600 0.045 0.000 1.175 197 S CA -0.584 57.624 58.200 0.014 0.000 0.818 197 S CB 1.193 64.407 63.200 0.022 0.000 1.157 197 S HN -0.106 nan 8.310 nan 0.000 0.482 198 S N 0.730 116.486 115.700 0.094 0.000 2.440 198 S HA -0.069 4.401 4.470 0.000 0.000 0.238 198 S C 1.520 176.249 174.600 0.214 0.000 1.010 198 S CA 1.325 59.575 58.200 0.082 0.000 0.972 198 S CB -0.489 62.742 63.200 0.052 0.000 0.774 198 S HN 0.669 nan 8.310 nan 0.000 0.501 199 K N 0.535 121.075 120.400 0.233 0.000 2.147 199 K HA 0.073 4.393 4.320 0.000 0.000 0.205 199 K C 0.996 177.642 176.600 0.077 0.000 1.049 199 K CA 0.864 57.254 56.287 0.171 0.000 0.936 199 K CB -0.002 32.543 32.500 0.074 0.000 0.722 199 K HN 0.396 nan 8.250 nan 0.000 0.446 200 G N -0.001 108.820 108.800 0.035 0.000 2.473 200 G HA2 0.383 4.343 3.960 0.000 0.000 0.298 200 G HA3 0.383 4.343 3.960 0.000 0.000 0.298 200 G C -1.553 173.304 174.900 -0.072 0.000 1.575 200 G CA -0.725 44.369 45.100 -0.011 0.000 0.846 200 G HN 0.012 nan 8.290 nan 0.000 0.585 201 V N -1.144 118.694 119.914 -0.128 0.000 3.007 201 V HA 0.923 5.043 4.120 0.000 0.000 0.311 201 V C -0.580 175.273 176.094 -0.402 0.000 1.120 201 V CA -1.000 61.182 62.300 -0.196 0.000 0.980 201 V CB 1.961 33.718 31.823 -0.110 0.000 1.033 201 V HN 0.995 nan 8.190 nan 0.000 0.429 205 G N 2.508 111.219 108.800 -0.148 0.000 2.422 205 G HA2 -0.005 3.955 3.960 0.000 0.000 0.218 205 G HA3 -0.005 3.955 3.960 0.000 0.000 0.218 205 G C 1.275 176.120 174.900 -0.092 0.000 1.146 205 G CA 1.190 46.197 45.100 -0.155 0.000 0.769 205 G HN 0.436 nan 8.290 nan 0.000 0.547 206 L N 0.906 122.085 121.223 -0.073 0.000 1.994 206 L HA -0.040 4.300 4.340 0.000 0.000 0.208 206 L C 2.942 179.811 176.870 -0.002 0.000 1.071 206 L CA 1.555 56.377 54.840 -0.030 0.000 0.745 206 L CB -0.653 41.393 42.059 -0.021 0.000 0.892 206 L HN 0.083 nan 8.230 nan 0.000 0.431 207 V N 0.130 120.031 119.914 -0.022 0.000 2.252 207 V HA -0.308 3.812 4.120 0.000 0.000 0.249 207 V C 2.850 178.959 176.094 0.025 0.000 1.056 207 V CA 2.009 64.301 62.300 -0.013 0.000 1.022 207 V CB -0.869 30.901 31.823 -0.088 0.000 0.641 207 V HN 0.448 nan 8.190 nan 0.000 0.445 208 R N 0.051 120.550 120.500 -0.003 0.000 2.091 208 R HA -0.126 4.214 4.340 0.000 0.000 0.238 208 R C 2.362 178.722 176.300 0.101 0.000 1.136 208 R CA 1.999 58.117 56.100 0.029 0.000 0.959 208 R CB -1.375 28.899 30.300 -0.044 0.000 0.856 208 R HN 0.571 nan 8.270 nan 0.000 0.437 209 T N 1.057 115.656 114.554 0.075 0.000 2.737 209 T HA -0.064 4.286 4.350 0.000 0.000 0.265 209 T C 2.091 176.906 174.700 0.192 0.000 1.038 209 T CA 1.326 63.500 62.100 0.124 0.000 1.144 209 T CB -0.239 68.670 68.868 0.068 0.000 0.866 209 T HN -0.034 nan 8.240 nan 0.000 0.434 210 V N 1.601 121.616 119.914 0.169 0.000 2.295 210 V HA -0.126 3.995 4.120 0.000 0.000 0.246 210 V C 2.497 178.769 176.094 0.296 0.000 1.049 210 V CA 1.542 63.972 62.300 0.215 0.000 1.024 210 V CB -0.671 31.250 31.823 0.163 0.000 0.648 210 V HN 0.426 nan 8.190 nan 0.000 0.447 211 L N -1.965 119.412 121.223 0.256 0.000 2.093 211 L HA -0.048 4.292 4.340 0.000 0.000 0.208 211 L C 1.512 178.562 176.870 0.301 0.000 1.085 211 L CA 0.735 55.743 54.840 0.280 0.000 0.755 211 L CB -0.348 41.858 42.059 0.245 0.000 0.904 211 L HN 0.274 nan 8.230 nan 0.000 0.435 215 D N 0.816 121.185 120.400 -0.052 0.000 3.077 215 D HA -0.158 4.482 4.640 0.000 0.000 0.217 215 D C -0.242 176.018 176.300 -0.066 0.000 1.162 215 D CA 0.840 54.765 54.000 -0.125 0.000 0.943 215 D CB -1.101 39.603 40.800 -0.159 0.000 1.122 215 D HN 0.522 nan 8.370 nan 0.000 0.413 216 I N 0.637 121.239 120.570 0.054 0.000 2.437 216 I HA 0.412 4.582 4.170 0.000 0.000 0.298 216 I C 0.581 176.844 176.117 0.244 0.000 0.984 216 I CA -0.786 60.594 61.300 0.135 0.000 1.214 216 I CB 1.487 39.583 38.000 0.159 0.000 1.365 216 I HN -0.092 nan 8.210 nan 0.000 0.469 217 I N 6.818 127.516 120.570 0.214 0.000 2.436 217 I HA 0.480 4.650 4.170 0.000 0.000 0.289 217 I C -0.302 175.903 176.117 0.147 0.000 1.010 217 I CA -0.492 60.932 61.300 0.206 0.000 1.098 217 I CB 1.563 39.688 38.000 0.208 0.000 1.266 217 I HN 0.501 nan 8.210 nan 0.000 0.434 218 I N 4.052 124.685 120.570 0.104 0.000 3.206 218 I HA 0.757 4.927 4.170 0.000 0.000 0.313 218 I C -2.767 173.378 176.117 0.047 0.000 1.103 218 I CA -2.799 58.542 61.300 0.069 0.000 0.985 218 I CB 1.841 39.847 38.000 0.010 0.000 1.240 218 I HN 0.171 nan 8.210 nan 0.000 0.464 219 P HA 0.149 nan 4.420 nan 0.000 0.269 219 P C -0.256 177.059 177.300 0.024 0.000 1.217 219 P CA -0.164 62.975 63.100 0.064 0.000 0.783 219 P CB 0.619 32.370 31.700 0.085 0.000 0.898 220 R N 1.627 122.139 120.500 0.019 0.000 2.057 220 R HA -0.002 4.338 4.340 0.000 0.000 0.229 220 R C 0.205 176.444 176.300 -0.101 0.000 1.136 220 R CA 1.565 57.587 56.100 -0.130 0.000 0.952 220 R CB -0.822 29.223 30.300 -0.425 0.000 0.848 220 R HN 0.475 nan 8.270 nan 0.000 0.430 221 D N -0.114 120.303 120.400 0.029 0.000 2.382 221 D HA 0.085 4.726 4.640 0.000 0.000 0.245 221 D C 0.645 176.998 176.300 0.088 0.000 1.120 221 D CA 0.702 54.743 54.000 0.068 0.000 0.890 221 D CB 1.567 42.474 40.800 0.179 0.000 1.201 221 D HN 0.340 nan 8.370 nan 0.000 0.433 222 A N 2.243 125.128 122.820 0.107 0.000 1.978 222 A HA -0.174 4.146 4.320 0.000 0.000 0.220 222 A C 2.194 179.889 177.584 0.185 0.000 1.170 222 A CA 1.415 53.572 52.037 0.200 0.000 0.636 222 A CB -0.221 18.909 19.000 0.217 0.000 0.810 222 A HN 0.508 nan 8.150 nan 0.000 0.448 223 S N -0.756 115.038 115.700 0.157 0.000 2.399 223 S HA -0.171 4.300 4.470 0.000 0.000 0.231 223 S C 2.043 176.745 174.600 0.169 0.000 1.022 223 S CA 1.725 60.022 58.200 0.163 0.000 0.983 223 S CB -0.189 63.130 63.200 0.198 0.000 0.803 223 S HN 0.668 nan 8.310 nan 0.000 0.480 224 Q N 0.789 120.674 119.800 0.141 0.000 2.297 224 Q HA 0.173 4.513 4.340 0.000 0.000 0.203 224 Q C 2.119 178.155 176.000 0.060 0.000 0.931 224 Q CA 0.681 56.571 55.803 0.146 0.000 0.885 224 Q CB -0.110 28.710 28.738 0.138 0.000 0.991 224 Q HN 0.538 nan 8.270 nan 0.000 0.498 225 Q N -0.442 119.375 119.800 0.028 0.000 2.170 225 Q HA -0.067 4.273 4.340 0.000 0.000 0.203 225 Q C 1.787 177.675 176.000 -0.187 0.000 0.976 225 Q CA 1.202 57.018 55.803 0.021 0.000 0.858 225 Q CB -0.138 28.700 28.738 0.167 0.000 0.907 225 Q HN 0.382 nan 8.270 nan 0.000 0.433 226 A N -0.100 122.298 122.820 -0.702 0.000 2.121 226 A HA -0.132 4.188 4.320 0.000 0.000 0.218 226 A C 0.609 177.581 177.584 -1.021 0.000 1.154 226 A CA 0.954 52.102 52.037 -1.480 0.000 0.679 226 A CB -0.161 17.895 19.000 -1.573 0.000 0.795 226 A HN 0.392 nan 8.150 nan 0.000 0.458 227 Y N -0.830 119.367 120.300 -0.172 0.000 2.720 227 Y HA 0.372 4.922 4.550 0.000 0.000 0.268 227 Y C 0.238 176.100 175.900 -0.064 0.000 1.142 227 Y CA -0.899 57.129 58.100 -0.120 0.000 1.193 227 Y CB 0.205 38.601 38.460 -0.106 0.000 1.176 227 Y HN 0.143 nan 8.280 nan 0.000 0.542 228 V N -2.421 117.512 119.914 0.032 0.000 2.769 228 V HA 1.045 5.165 4.120 0.000 0.000 0.312 228 V C 0.473 176.626 176.094 0.098 0.000 1.061 228 V CA -0.526 61.814 62.300 0.066 0.000 0.931 228 V CB 1.221 33.097 31.823 0.088 0.000 1.010 228 V HN 0.468 nan 8.190 nan 0.000 0.433 229 G N 2.011 110.863 108.800 0.088 0.000 2.693 229 G HA2 -0.174 3.786 3.960 0.000 0.000 0.226 229 G HA3 -0.174 3.786 3.960 0.000 0.000 0.226 229 G C -0.371 174.515 174.900 -0.024 0.000 1.354 229 G CA 0.302 45.475 45.100 0.122 0.000 0.873 229 G HN 1.498 nan 8.290 nan 0.000 0.562 230 E N 0.097 120.330 120.200 0.054 0.000 2.146 230 E HA 0.416 4.766 4.350 0.000 0.000 0.282 230 E C 0.770 177.411 176.600 0.067 0.000 0.989 230 E CA -0.694 55.713 56.400 0.012 0.000 0.799 230 E CB 0.523 30.277 29.700 0.089 0.000 1.088 230 E HN 0.591 nan 8.360 nan 0.000 0.397 231 R N 5.529 126.026 120.500 -0.005 0.000 2.401 231 R HA 0.137 4.477 4.340 0.000 0.000 0.299 231 R C -0.448 175.857 176.300 0.007 0.000 1.064 231 R CA -0.260 55.827 56.100 -0.022 0.000 1.000 231 R CB 0.378 30.559 30.300 -0.197 0.000 0.973 231 R HN 0.490 nan 8.270 nan 0.000 0.438 232 I N 4.581 125.194 120.570 0.072 0.000 2.362 232 I HA 0.190 4.360 4.170 0.000 0.000 0.289 232 I C -0.129 175.999 176.117 0.019 0.000 0.994 232 I CA -0.692 60.628 61.300 0.034 0.000 1.158 232 I CB 1.584 39.606 38.000 0.037 0.000 1.315 232 I HN 0.539 nan 8.210 nan 0.000 0.451 233 E N 6.672 126.854 120.200 -0.030 0.000 2.070 233 E HA 0.298 4.649 4.350 0.000 0.000 0.282 233 E C 0.105 176.643 176.600 -0.103 0.000 1.104 233 E CA -0.358 56.010 56.400 -0.054 0.000 0.876 233 E CB 1.125 30.786 29.700 -0.065 0.000 1.055 233 E HN 0.434 nan 8.360 nan 0.000 0.401 234 I N 2.331 122.805 120.570 -0.161 0.000 2.598 234 I HA -0.027 4.143 4.170 0.000 0.000 0.284 234 I C 0.912 176.837 176.117 -0.320 0.000 1.140 234 I CA -0.040 61.083 61.300 -0.294 0.000 1.420 234 I CB 0.502 38.223 38.000 -0.466 0.000 1.387 234 I HN 0.371 nan 8.210 nan 0.000 0.553 235 A N 9.651 132.297 122.820 -0.289 0.000 2.407 235 A HA 0.323 4.644 4.320 0.000 0.000 0.248 235 A C -1.143 176.238 177.584 -0.337 0.000 1.082 235 A CA -1.213 50.686 52.037 -0.230 0.000 0.785 235 A CB -0.110 18.813 19.000 -0.129 0.000 1.020 235 A HN 0.610 nan 8.150 nan 0.000 0.489 236 P HA -0.209 nan 4.420 nan 0.000 0.217 236 P C 0.408 177.622 177.300 -0.142 0.000 1.151 236 P CA 1.850 64.821 63.100 -0.215 0.000 0.849 236 P CB -0.070 31.574 31.700 -0.093 0.000 0.787 237 D N -2.292 118.086 120.400 -0.037 0.000 2.340 237 D HA -0.066 4.574 4.640 0.000 0.000 0.220 237 D C 0.507 176.991 176.300 0.307 0.000 1.039 237 D CA -0.462 53.623 54.000 0.142 0.000 0.866 237 D CB -1.011 39.851 40.800 0.102 0.000 0.913 237 D HN 0.125 nan 8.370 nan 0.000 0.523 238 F N -0.031 119.914 119.950 -0.009 0.000 2.914 238 F HA -0.319 4.208 4.527 0.000 0.000 0.304 238 F C 1.840 177.641 175.800 0.001 0.000 0.712 238 F CA 0.722 58.700 58.000 -0.036 0.000 1.211 238 F CB -2.406 36.621 39.000 0.044 0.000 1.515 238 F HN 0.135 nan 8.300 nan 0.000 0.350 239 S N 0.464 116.244 115.700 0.133 0.000 2.440 239 S HA -0.207 4.263 4.470 0.000 0.000 0.238 239 S C 1.578 176.220 174.600 0.069 0.000 1.010 239 S CA 1.322 59.586 58.200 0.106 0.000 0.972 239 S CB -0.375 62.866 63.200 0.069 0.000 0.774 239 S HN 0.683 nan 8.310 nan 0.000 0.501 240 N N 1.046 119.759 118.700 0.022 0.000 2.270 240 N HA 0.088 4.828 4.740 0.000 0.000 0.198 240 N C -0.314 175.194 175.510 -0.003 0.000 1.117 240 N CA -0.125 52.928 53.050 0.005 0.000 0.845 240 N CB -0.067 38.406 38.487 -0.024 0.000 0.980 240 N HN 0.348 nan 8.380 nan 0.000 0.486 241 V N 0.977 120.887 119.914 -0.007 0.000 2.427 241 V HA 0.328 4.448 4.120 0.000 0.000 0.286 241 V C -0.008 176.147 176.094 0.102 0.000 1.034 241 V CA -0.734 61.515 62.300 -0.085 0.000 0.893 241 V CB 1.395 32.964 31.823 -0.424 0.000 0.982 241 V HN 0.129 nan 8.190 nan 0.000 0.452 242 Q N 2.728 122.625 119.800 0.161 0.000 2.301 242 Q HA 0.543 4.883 4.340 0.000 0.000 0.267 242 Q C -0.398 175.823 176.000 0.369 0.000 1.035 242 Q CA -0.981 54.968 55.803 0.244 0.000 0.856 242 Q CB 2.261 31.069 28.738 0.117 0.000 1.337 242 Q HN 0.582 nan 8.270 nan 0.000 0.450 243 R N 0.108 120.762 120.500 0.258 0.000 2.538 243 R HA 0.075 4.415 4.340 0.000 0.000 0.282 243 R C 0.861 177.235 176.300 0.123 0.000 1.009 243 R CA 1.425 57.620 56.100 0.158 0.000 1.063 243 R CB -0.070 30.265 30.300 0.060 0.000 0.945 243 R HN 1.034 nan 8.270 nan 0.000 0.414 244 G N 2.242 111.122 108.800 0.133 0.000 2.217 244 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 244 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 244 G C -0.134 174.857 174.900 0.151 0.000 0.990 244 G CA 0.051 45.203 45.100 0.086 0.000 0.627 244 G HN 0.604 nan 8.290 nan 0.000 0.522 245 D N 0.558 121.085 120.400 0.211 0.000 2.368 245 D HA 0.501 5.141 4.640 0.000 0.000 0.240 245 D C 1.152 177.616 176.300 0.273 0.000 1.169 245 D CA 0.036 54.182 54.000 0.243 0.000 0.906 245 D CB 0.700 41.605 40.800 0.174 0.000 1.187 245 D HN 0.336 nan 8.370 nan 0.000 0.435 246 L N 0.628 122.004 121.223 0.255 0.000 2.379 246 L HA 0.447 4.787 4.340 0.000 0.000 0.269 246 L C -0.081 176.673 176.870 -0.193 0.000 1.084 246 L CA -1.009 53.823 54.840 -0.013 0.000 0.802 246 L CB 1.348 43.320 42.059 -0.145 0.000 1.175 246 L HN 0.142 nan 8.230 nan 0.000 0.448 247 V N -0.973 118.673 119.914 -0.447 0.000 2.540 247 V HA 0.567 4.687 4.120 0.000 0.000 0.302 247 V C -0.854 174.591 176.094 -1.082 0.000 1.035 247 V CA -0.674 61.268 62.300 -0.597 0.000 0.873 247 V CB 1.483 33.068 31.823 -0.396 0.000 0.992 247 V HN 0.409 nan 8.190 nan 0.000 0.428 248 F N 3.823 123.175 119.950 -0.996 0.000 2.508 248 F HA 0.863 5.390 4.527 0.000 0.000 0.325 248 F C -0.377 174.779 175.800 -1.073 0.000 1.090 248 F CA -0.646 56.792 58.000 -0.937 0.000 0.945 248 F CB 2.049 40.352 39.000 -1.162 0.000 1.156 248 F HN 0.454 nan 8.300 nan 0.000 0.463 249 F N 0.634 120.534 119.950 -0.084 0.000 2.577 249 F HA 0.897 5.424 4.527 0.000 0.000 0.318 249 F C 0.499 176.324 175.800 0.041 0.000 1.065 249 F CA -0.919 57.061 58.000 -0.033 0.000 0.929 249 F CB 1.958 40.983 39.000 0.041 0.000 1.237 249 F HN 0.663 nan 8.300 nan 0.000 0.468 250 G N 0.793 109.709 108.800 0.193 0.000 2.398 250 G HA2 0.188 4.148 3.960 0.000 0.000 0.251 250 G HA3 0.188 4.148 3.960 0.000 0.000 0.251 250 G C -1.875 173.083 174.900 0.097 0.000 1.277 250 G CA -1.306 43.886 45.100 0.154 0.000 0.927 250 G HN 0.676 nan 8.290 nan 0.000 0.477 251 R N 1.165 121.728 120.500 0.106 0.000 2.221 251 R HA 0.448 4.789 4.340 0.000 0.000 0.327 251 R C 0.354 176.704 176.300 0.084 0.000 1.033 251 R CA -0.502 55.648 56.100 0.083 0.000 0.887 251 R CB 0.629 30.982 30.300 0.088 0.000 1.057 251 R HN 0.521 nan 8.270 nan 0.000 0.455 252 K N 2.877 123.314 120.400 0.062 0.000 2.436 252 K HA 0.065 4.385 4.320 0.000 0.000 0.275 252 K C -0.511 176.122 176.600 0.056 0.000 0.999 252 K CA -0.009 56.314 56.287 0.060 0.000 0.980 252 K CB 0.688 33.210 32.500 0.036 0.000 0.919 252 K HN 0.723 nan 8.250 nan 0.000 0.484 253 A N 3.434 126.287 122.820 0.055 0.000 2.520 253 A HA 0.110 4.431 4.320 0.000 0.000 0.245 253 A C -0.085 177.513 177.584 0.024 0.000 1.072 253 A CA 0.252 52.312 52.037 0.038 0.000 0.761 253 A CB 0.157 19.173 19.000 0.026 0.000 1.004 253 A HN 0.768 nan 8.150 nan 0.000 0.499 254 T N 1.543 116.110 114.554 0.021 0.000 2.937 254 T HA 0.536 4.886 4.350 0.000 0.000 0.283 254 T C 1.661 176.365 174.700 0.008 0.000 1.012 254 T CA 0.163 62.272 62.100 0.015 0.000 0.997 254 T CB 1.642 70.522 68.868 0.019 0.000 1.136 254 T HN 0.894 nan 8.240 nan 0.000 0.551 255 A N 0.125 122.947 122.820 0.005 0.000 1.969 255 A HA -0.054 4.266 4.320 0.000 0.000 0.218 255 A C 1.854 179.439 177.584 0.001 0.000 1.169 255 A CA 1.443 53.480 52.037 0.000 0.000 0.635 255 A CB -0.385 18.614 19.000 -0.001 0.000 0.810 255 A HN 0.862 nan 8.150 nan 0.000 0.445 256 D N -1.585 118.819 120.400 0.005 0.000 2.346 256 D HA 0.069 4.709 4.640 0.000 0.000 0.206 256 D C 0.528 176.833 176.300 0.009 0.000 1.001 256 D CA 0.244 54.247 54.000 0.006 0.000 0.871 256 D CB 0.274 41.080 40.800 0.008 0.000 0.943 256 D HN 0.336 nan 8.370 nan 0.000 0.518 257 R N 0.527 121.035 120.500 0.013 0.000 2.564 257 R HA 0.240 4.580 4.340 0.000 0.000 0.284 257 R C -0.711 175.602 176.300 0.021 0.000 1.031 257 R CA -0.663 55.448 56.100 0.019 0.000 0.904 257 R CB 1.869 32.185 30.300 0.027 0.000 1.199 257 R HN -0.255 nan 8.270 nan 0.000 0.443 258 K N 2.126 122.537 120.400 0.019 0.000 2.276 258 K HA 0.012 4.332 4.320 0.000 0.000 0.259 258 K C -0.175 176.457 176.600 0.053 0.000 1.001 258 K CA -0.040 56.260 56.287 0.021 0.000 0.927 258 K CB 0.558 33.059 32.500 0.002 0.000 0.969 258 K HN 0.647 nan 8.250 nan 0.000 0.490 259 E N 0.283 120.529 120.200 0.075 0.000 2.415 259 E HA 0.114 4.464 4.350 0.000 0.000 0.262 259 E C -0.173 176.516 176.600 0.148 0.000 1.038 259 E CA -0.546 55.926 56.400 0.120 0.000 0.921 259 E CB 0.532 30.330 29.700 0.164 0.000 0.950 259 E HN 0.587 nan 8.360 nan 0.000 0.438 260 G N 3.105 111.993 108.800 0.148 0.000 2.416 260 G HA2 0.460 4.420 3.960 0.000 0.000 0.324 260 G HA3 0.460 4.420 3.960 0.000 0.000 0.324 260 G C -0.525 174.484 174.900 0.182 0.000 1.194 260 G CA -0.791 44.404 45.100 0.158 0.000 0.922 260 G HN 0.463 nan 8.290 nan 0.000 0.467 261 I N 2.366 123.057 120.570 0.201 0.000 2.304 261 I HA 0.250 4.420 4.170 0.000 0.000 0.291 261 I C 0.629 176.889 176.117 0.239 0.000 1.018 261 I CA -0.319 61.106 61.300 0.209 0.000 1.260 261 I CB 1.029 39.133 38.000 0.175 0.000 1.390 261 I HN 0.389 nan 8.210 nan 0.000 0.475 262 S N 3.985 119.849 115.700 0.274 0.000 2.524 262 S HA 0.116 4.586 4.470 0.000 0.000 0.222 262 S C 0.169 175.010 174.600 0.402 0.000 1.040 262 S CA 0.236 58.620 58.200 0.306 0.000 0.915 262 S CB 0.239 63.604 63.200 0.275 0.000 0.831 262 S HN 0.783 nan 8.310 nan 0.000 0.492 263 H N -0.485 118.760 119.070 0.291 0.000 3.014 263 H HA 0.704 5.260 4.556 0.000 0.000 0.337 263 H C -1.680 173.851 175.328 0.338 0.000 1.320 263 H CA -0.595 55.629 56.048 0.293 0.000 1.128 263 H CB 1.621 31.514 29.762 0.217 0.000 1.862 263 H HN -0.036 nan 8.280 nan 0.000 0.536 264 V N 2.208 121.902 119.914 -0.367 0.000 3.012 264 V HA 0.881 5.001 4.120 0.000 0.000 0.307 264 V C -0.795 175.071 176.094 -0.380 0.000 1.166 264 V CA 0.402 62.453 62.300 -0.416 0.000 0.974 264 V CB 1.909 33.427 31.823 -0.508 0.000 1.040 264 V HN 1.105 nan 8.190 nan 0.000 0.428 265 G N 4.168 112.846 108.800 -0.204 0.000 2.694 265 G HA2 0.714 4.674 3.960 0.000 0.000 0.290 265 G HA3 0.714 4.674 3.960 0.000 0.000 0.290 265 G C -1.717 173.183 174.900 -0.000 0.000 1.386 265 G CA -0.779 44.346 45.100 0.041 0.000 0.872 265 G HN 0.793 nan 8.290 nan 0.000 0.475 266 I N 0.693 121.331 120.570 0.114 0.000 2.354 266 I HA 0.236 4.406 4.170 0.000 0.000 0.292 266 I C -0.751 175.498 176.117 0.220 0.000 0.989 266 I CA -0.829 60.550 61.300 0.132 0.000 1.188 266 I CB 1.662 39.724 38.000 0.103 0.000 1.342 266 I HN 0.454 nan 8.210 nan 0.000 0.457 267 Y N 6.348 126.719 120.300 0.120 0.000 2.425 267 Y HA 0.184 4.734 4.550 0.000 0.000 0.331 267 Y C 0.562 176.534 175.900 0.121 0.000 1.157 267 Y CA 0.105 58.297 58.100 0.153 0.000 1.372 267 Y CB 0.770 39.325 38.460 0.158 0.000 1.253 267 Y HN 0.483 nan 8.280 nan 0.000 0.536 268 L N 4.873 125.835 121.223 -0.435 0.000 2.766 268 L HA 0.359 4.699 4.340 0.000 0.000 0.242 268 L C 0.933 177.559 176.870 -0.406 0.000 1.136 268 L CA 0.320 54.992 54.840 -0.281 0.000 0.933 268 L CB -0.424 41.541 42.059 -0.157 0.000 1.241 268 L HN 0.987 nan 8.230 nan 0.000 0.522 269 G N 0.527 108.749 108.800 -0.964 0.000 2.756 269 G HA2 -0.262 3.698 3.960 0.000 0.000 0.678 269 G HA3 -0.262 3.698 3.960 0.000 0.000 0.678 269 G C 0.031 174.713 174.900 -0.363 0.000 1.349 269 G CA -0.278 44.519 45.100 -0.505 0.000 0.847 269 G HN 0.445 nan 8.290 nan 0.000 0.548 270 N N -0.150 118.517 118.700 -0.055 0.000 2.721 270 N HA -0.207 4.533 4.740 0.000 0.000 0.249 270 N C 0.763 176.266 175.510 -0.013 0.000 1.072 270 N CA 1.513 54.563 53.050 0.000 0.000 0.710 270 N CB -0.647 37.827 38.487 -0.022 0.000 0.993 270 N HN 1.141 nan 8.380 nan 0.000 0.547 271 K N -2.755 117.684 120.400 0.065 0.000 3.130 271 K HA -0.289 4.031 4.320 0.000 0.000 0.282 271 K C -0.360 176.240 176.600 0.000 0.000 1.145 271 K CA 1.115 57.432 56.287 0.049 0.000 0.831 271 K CB -0.894 31.554 32.500 -0.086 0.000 1.226 271 K HN 0.489 nan 8.250 nan 0.000 0.478 272 R N 0.173 120.582 120.500 -0.152 0.000 2.732 272 R HA 0.666 5.006 4.340 0.000 0.000 0.278 272 R C -0.254 175.954 176.300 -0.153 0.000 0.976 272 R CA -0.741 55.233 56.100 -0.209 0.000 0.963 272 R CB 0.943 31.128 30.300 -0.193 0.000 1.150 272 R HN 0.084 nan 8.270 nan 0.000 0.478 273 F N -0.727 119.012 119.950 -0.352 0.000 2.631 273 F HA 0.595 5.122 4.527 0.000 0.000 0.308 273 F C -1.163 174.512 175.800 -0.208 0.000 1.097 273 F CA -1.408 56.452 58.000 -0.233 0.000 0.952 273 F CB 0.943 39.852 39.000 -0.151 0.000 1.307 273 F HN 0.392 nan 8.300 nan 0.000 0.450 274 I N 2.784 123.305 120.570 -0.082 0.000 2.412 274 I HA 0.667 4.837 4.170 0.000 0.000 0.296 274 I C -0.959 175.196 176.117 0.064 0.000 0.987 274 I CA -0.338 60.873 61.300 -0.149 0.000 1.180 274 I CB 1.297 39.154 38.000 -0.237 0.000 1.340 274 I HN 1.018 nan 8.210 nan 0.000 0.455 275 H N 4.437 123.354 119.070 -0.255 0.000 2.967 275 H HA 0.772 5.328 4.556 0.000 0.000 0.318 275 H C -1.759 173.490 175.328 -0.132 0.000 1.375 275 H CA -1.349 54.627 56.048 -0.120 0.000 1.132 275 H CB 1.212 31.006 29.762 0.054 0.000 1.848 275 H HN 0.595 nan 8.280 nan 0.000 0.524 276 A N 1.726 124.542 122.820 -0.006 0.000 2.271 276 A HA 0.616 4.937 4.320 0.000 0.000 0.317 276 A C -1.235 176.475 177.584 0.210 0.000 1.245 276 A CA -0.579 51.506 52.037 0.080 0.000 0.857 276 A CB 0.444 19.550 19.000 0.175 0.000 1.175 276 A HN 0.683 nan 8.150 nan 0.000 0.512 277 L N 2.912 124.155 121.223 0.033 0.000 2.752 277 L HA 0.573 4.913 4.340 0.000 0.000 0.257 277 L C 0.572 177.406 176.870 -0.060 0.000 0.968 277 L CA 1.318 56.095 54.840 -0.104 0.000 0.953 277 L CB 0.790 42.755 42.059 -0.157 0.000 1.286 277 L HN 1.780 nan 8.230 nan 0.000 0.443 278 G N 3.051 111.768 108.800 -0.139 0.000 3.329 278 G HA2 -0.259 3.702 3.960 0.000 0.000 0.220 278 G HA3 -0.259 3.702 3.960 0.000 0.000 0.220 278 G C -0.102 174.849 174.900 0.085 0.000 1.358 278 G CA 0.788 45.859 45.100 -0.049 0.000 0.856 278 G HN 1.156 nan 8.290 nan 0.000 0.551 279 D N -1.031 119.434 120.400 0.109 0.000 2.664 279 D HA 0.535 5.175 4.640 0.000 0.000 0.292 279 D C -0.387 175.998 176.300 0.142 0.000 1.214 279 D CA -0.188 53.886 54.000 0.123 0.000 0.932 279 D CB 0.940 41.775 40.800 0.057 0.000 1.420 279 D HN 0.725 nan 8.370 nan 0.000 0.471 280 V N 1.945 121.900 119.914 0.068 0.000 2.455 280 V HA 0.410 4.530 4.120 0.000 0.000 0.273 280 V C 0.061 176.160 176.094 0.009 0.000 1.045 280 V CA 0.176 62.468 62.300 -0.013 0.000 0.976 280 V CB -0.351 31.450 31.823 -0.036 0.000 0.993 280 V HN 0.773 nan 8.190 nan 0.000 0.475 281 H N 3.736 122.705 119.070 -0.169 0.000 2.990 281 H HA 0.582 5.138 4.556 0.000 0.000 0.336 281 H C -1.381 173.841 175.328 -0.178 0.000 1.306 281 H CA -1.269 54.678 56.048 -0.169 0.000 1.118 281 H CB 1.622 31.285 29.762 -0.165 0.000 1.856 281 H HN 0.405 nan 8.280 nan 0.000 0.538 282 I N 1.550 122.054 120.570 -0.111 0.000 2.385 282 I HA 0.314 4.484 4.170 0.000 0.000 0.294 282 I C 0.002 175.987 176.117 -0.219 0.000 0.988 282 I CA -0.149 61.006 61.300 -0.243 0.000 1.265 282 I CB 1.579 39.463 38.000 -0.194 0.000 1.388 282 I HN 0.465 nan 8.210 nan 0.000 0.480 283 S N 3.122 118.471 115.700 -0.585 0.000 2.667 283 S HA 0.617 5.087 4.470 0.000 0.000 0.292 283 S C -0.816 173.387 174.600 -0.662 0.000 1.126 283 S CA -0.631 57.195 58.200 -0.623 0.000 0.881 283 S CB 2.157 64.824 63.200 -0.887 0.000 1.132 283 S HN 0.631 nan 8.310 nan 0.000 0.492 284 S N -0.496 115.019 115.700 -0.308 0.000 2.599 284 S HA 0.675 5.145 4.470 0.000 0.000 0.294 284 S C -0.846 173.797 174.600 0.071 0.000 1.094 284 S CA -0.565 57.554 58.200 -0.135 0.000 0.931 284 S CB 0.431 63.647 63.200 0.026 0.000 1.093 284 S HN 0.491 nan 8.310 nan 0.000 0.488 285 F N 0.787 120.916 119.950 0.299 0.000 2.727 285 F HA 0.377 4.904 4.527 0.000 0.000 0.302 285 F C 0.928 176.939 175.800 0.351 0.000 1.097 285 F CA -0.484 57.714 58.000 0.330 0.000 1.330 285 F CB 0.208 39.244 39.000 0.059 0.000 1.084 285 F HN 0.415 nan 8.300 nan 0.000 0.578 286 D N 1.580 122.191 120.400 0.351 0.000 2.317 286 D HA 0.192 4.832 4.640 0.000 0.000 0.234 286 D C -2.013 174.187 176.300 -0.166 0.000 1.112 286 D CA -2.394 51.670 54.000 0.107 0.000 0.840 286 D CB 1.885 42.726 40.800 0.068 0.000 1.078 286 D HN -0.069 nan 8.370 nan 0.000 0.486 287 P HA -0.050 nan 4.420 nan 0.000 0.231 287 P C 0.850 177.966 177.300 -0.307 0.000 1.158 287 P CA 0.503 63.052 63.100 -0.917 0.000 0.763 287 P CB 0.500 31.734 31.700 -0.776 0.000 0.805 288 E N -0.298 119.811 120.200 -0.152 0.000 2.274 288 E HA -0.038 4.313 4.350 0.000 0.000 0.194 288 E C 0.185 176.771 176.600 -0.022 0.000 0.996 288 E CA 0.831 57.195 56.400 -0.061 0.000 0.840 288 E CB -0.368 29.314 29.700 -0.030 0.000 0.772 288 E HN 0.363 nan 8.360 nan 0.000 0.491 289 D N 1.533 121.932 120.400 -0.001 0.000 2.255 289 D HA 0.043 4.683 4.640 0.000 0.000 0.249 289 D C 0.624 176.963 176.300 0.065 0.000 1.078 289 D CA -0.097 53.924 54.000 0.035 0.000 0.896 289 D CB 0.917 41.747 40.800 0.049 0.000 1.194 289 D HN 0.131 nan 8.370 nan 0.000 0.429 293 D N 5.315 125.488 120.400 -0.378 0.000 2.473 293 D HA 0.169 4.809 4.640 0.000 0.000 0.226 293 D C 0.749 176.717 176.300 -0.555 0.000 1.089 293 D CA 0.073 53.893 54.000 -0.299 0.000 0.883 293 D CB 1.077 41.864 40.800 -0.021 0.000 1.029 293 D HN 0.912 nan 8.370 nan 0.000 0.517 294 E N 2.911 122.728 120.200 -0.640 0.000 2.051 294 E HA -0.215 4.135 4.350 0.000 0.000 0.192 294 E C 1.374 177.950 176.600 -0.040 0.000 0.991 294 E CA 0.804 56.956 56.400 -0.414 0.000 0.799 294 E CB -0.040 29.620 29.700 -0.067 0.000 0.748 294 E HN 0.491 nan 8.360 nan 0.000 0.449 295 F N 1.948 121.844 119.950 -0.089 0.000 2.095 295 F HA -0.197 4.330 4.527 0.000 0.000 0.298 295 F C 1.940 177.742 175.800 0.004 0.000 1.104 295 F CA 1.725 59.708 58.000 -0.028 0.000 1.232 295 F CB -0.226 38.745 39.000 -0.048 0.000 0.987 295 F HN 0.049 nan 8.300 nan 0.000 0.475 296 N N -0.458 118.208 118.700 -0.058 0.000 2.300 296 N HA -0.101 4.639 4.740 0.000 0.000 0.179 296 N C 1.781 177.393 175.510 0.170 0.000 1.016 296 N CA 1.639 54.600 53.050 -0.149 0.000 0.876 296 N CB -0.622 37.629 38.487 -0.393 0.000 0.979 296 N HN 0.299 nan 8.380 nan 0.000 0.432 297 T N 0.206 114.897 114.554 0.229 0.000 2.720 297 T HA -0.106 4.244 4.350 0.000 0.000 0.268 297 T C 1.843 176.666 174.700 0.205 0.000 1.037 297 T CA 1.490 63.825 62.100 0.392 0.000 1.144 297 T CB -0.573 68.552 68.868 0.429 0.000 0.864 297 T HN 0.374 nan 8.240 nan 0.000 0.444 298 G N 0.465 109.319 108.800 0.089 0.000 2.598 298 G HA2 -0.105 3.855 3.960 0.000 0.000 0.215 298 G HA3 -0.105 3.855 3.960 0.000 0.000 0.215 298 G C 1.508 176.390 174.900 -0.030 0.000 1.131 298 G CA 0.015 45.131 45.100 0.028 0.000 0.785 298 G HN 0.405 nan 8.290 nan 0.000 0.539 299 R N -1.050 119.427 120.500 -0.039 0.000 2.437 299 R HA 0.257 4.597 4.340 0.000 0.000 0.257 299 R C -0.042 176.309 176.300 0.086 0.000 0.927 299 R CA -0.645 55.441 56.100 -0.024 0.000 1.078 299 R CB 0.230 30.432 30.300 -0.162 0.000 1.161 299 R HN 0.260 nan 8.270 nan 0.000 0.529 300 L N 1.586 122.854 121.223 0.075 0.000 2.513 300 L HA -0.006 4.335 4.340 0.000 0.000 0.272 300 L C 0.593 177.314 176.870 -0.248 0.000 1.187 300 L CA 0.789 55.493 54.840 -0.227 0.000 0.895 300 L CB 0.477 42.352 42.059 -0.307 0.000 1.147 300 L HN 0.104 nan 8.230 nan 0.000 0.483 301 L N 5.465 126.480 121.223 -0.347 0.000 2.347 301 L HA 0.358 4.698 4.340 0.000 0.000 0.196 301 L C -0.104 176.748 176.870 -0.030 0.000 1.072 301 L CA 0.104 54.865 54.840 -0.131 0.000 0.817 301 L CB -0.140 41.904 42.059 -0.024 0.000 1.029 301 L HN 0.721 nan 8.230 nan 0.000 0.478 302 F N -2.248 117.577 119.950 -0.208 0.000 2.926 302 F HA 0.766 5.293 4.527 0.000 0.000 0.321 302 F C -1.128 174.593 175.800 -0.131 0.000 1.168 302 F CA -1.424 56.472 58.000 -0.173 0.000 0.890 302 F CB 0.648 39.575 39.000 -0.122 0.000 1.357 302 F HN -0.231 nan 8.300 nan 0.000 0.468 303 A N 0.288 123.171 122.820 0.106 0.000 2.386 303 A HA 0.944 5.265 4.320 0.000 0.000 0.308 303 A C -0.723 177.051 177.584 0.316 0.000 1.128 303 A CA -0.291 51.800 52.037 0.090 0.000 0.789 303 A CB 1.405 20.383 19.000 -0.037 0.000 1.325 303 A HN 1.468 nan 8.150 nan 0.000 0.437 304 T N -1.386 113.364 114.554 0.326 0.000 2.912 304 T HA 0.667 5.017 4.350 0.000 0.000 0.299 304 T C -0.701 174.202 174.700 0.339 0.000 1.052 304 T CA -0.668 61.637 62.100 0.343 0.000 0.996 304 T CB 1.503 70.613 68.868 0.404 0.000 1.070 304 T HN 0.706 nan 8.240 nan 0.000 0.465 305 R N 2.475 123.157 120.500 0.302 0.000 2.239 305 R HA 0.499 4.839 4.340 0.000 0.000 0.332 305 R C 0.019 176.547 176.300 0.381 0.000 0.988 305 R CA -0.890 55.367 56.100 0.262 0.000 0.859 305 R CB 0.094 30.508 30.300 0.190 0.000 1.148 305 R HN 0.806 nan 8.270 nan 0.000 0.482 306 F N 2.571 122.641 119.950 0.200 0.000 2.680 306 F HA 0.240 4.767 4.527 0.000 0.000 0.290 306 F C 0.679 176.551 175.800 0.120 0.000 1.114 306 F CA -0.190 57.955 58.000 0.242 0.000 1.333 306 F CB -0.196 38.913 39.000 0.182 0.000 1.091 306 F HN 0.296 nan 8.300 nan 0.000 0.606 307 L N 1.184 121.871 121.223 -0.894 0.000 2.079 307 L HA -0.078 4.262 4.340 0.000 0.000 0.210 307 L C -0.589 176.033 176.870 -0.412 0.000 1.081 307 L CA 1.264 55.697 54.840 -0.678 0.000 0.752 307 L CB -1.867 39.785 42.059 -0.679 0.000 0.896 307 L HN 0.140 nan 8.230 nan 0.000 0.433 308 P HA -0.127 nan 4.420 nan 0.000 0.234 308 P C 0.174 177.065 177.300 -0.681 0.000 1.167 308 P CA 1.140 63.840 63.100 -0.667 0.000 0.763 308 P CB 0.007 31.151 31.700 -0.927 0.000 0.835 309 Y N -1.338 118.949 120.300 -0.021 0.000 2.636 309 Y HA 0.200 4.751 4.550 0.000 0.000 0.260 309 Y C 0.837 176.755 175.900 0.030 0.000 1.177 309 Y CA -1.251 56.859 58.100 0.017 0.000 1.209 309 Y CB -0.256 38.234 38.460 0.051 0.000 1.166 309 Y HN -0.167 nan 8.280 nan 0.000 0.531 310 I N 1.770 122.384 120.570 0.074 0.000 2.556 310 I HA -0.044 4.126 4.170 0.000 0.000 0.284 310 I C 0.552 176.670 176.117 0.001 0.000 1.114 310 I CA 0.210 61.544 61.300 0.058 0.000 1.418 310 I CB -0.092 37.914 38.000 0.011 0.000 1.394 310 I HN 0.453 nan 8.210 nan 0.000 0.552 311 N N 4.618 123.326 118.700 0.013 0.000 2.782 311 N HA -0.201 4.539 4.740 0.000 0.000 0.251 311 N C 0.494 176.029 175.510 0.041 0.000 1.101 311 N CA 0.998 54.040 53.050 -0.012 0.000 0.764 311 N CB -0.828 37.535 38.487 -0.208 0.000 1.122 311 N HN 0.699 nan 8.380 nan 0.000 0.561 312 K N -0.028 120.422 120.400 0.084 0.000 2.477 312 K HA 0.204 4.525 4.320 0.000 0.000 0.208 312 K C 0.135 176.795 176.600 0.100 0.000 1.117 312 K CA 0.006 56.355 56.287 0.104 0.000 1.039 312 K CB 1.580 34.172 32.500 0.153 0.000 0.937 312 K HN 0.244 nan 8.250 nan 0.000 0.570 313 E N 2.148 122.409 120.200 0.101 0.000 2.343 313 E HA 0.126 4.476 4.350 0.000 0.000 0.278 313 E C -1.523 175.126 176.600 0.081 0.000 0.910 313 E CA -0.805 55.639 56.400 0.074 0.000 0.757 313 E CB 1.614 31.354 29.700 0.067 0.000 1.218 313 E HN 0.059 nan 8.360 nan 0.000 0.435 314 K N 1.998 122.437 120.400 0.065 0.000 2.448 314 K HA 0.506 4.826 4.320 0.000 0.000 0.278 314 K C 0.398 177.049 176.600 0.085 0.000 1.009 314 K CA 0.386 56.717 56.287 0.073 0.000 0.995 314 K CB 0.757 33.291 32.500 0.058 0.000 0.917 314 K HN 0.720 nan 8.250 nan 0.000 0.481 318 T N -3.606 110.962 114.554 0.023 0.000 2.943 318 T HA 0.420 4.771 4.350 0.000 0.000 0.284 318 T C 1.274 175.980 174.700 0.010 0.000 1.015 318 T CA 0.021 62.121 62.100 0.000 0.000 1.042 318 T CB 1.240 70.073 68.868 -0.059 0.000 1.055 318 T HN 0.836 nan 8.240 nan 0.000 0.500 319 T N -1.166 113.310 114.554 -0.131 0.000 2.803 319 T HA -0.178 4.172 4.350 0.000 0.000 0.269 319 T C 1.278 175.836 174.700 -0.236 0.000 1.052 319 T CA 1.493 63.318 62.100 -0.458 0.000 1.136 319 T CB -0.765 67.555 68.868 -0.914 0.000 0.864 319 T HN 0.801 nan 8.240 nan 0.000 0.467 320 D N 0.081 120.471 120.400 -0.017 0.000 2.336 320 D HA -0.030 4.610 4.640 0.000 0.000 0.229 320 D C 0.892 177.229 176.300 0.063 0.000 1.061 320 D CA 0.436 54.471 54.000 0.058 0.000 0.875 320 D CB -0.574 40.268 40.800 0.069 0.000 0.904 320 D HN 0.566 nan 8.370 nan 0.000 0.525 321 H N -1.098 117.987 119.070 0.024 0.000 3.058 321 H HA 0.248 4.804 4.556 0.000 0.000 0.266 321 H C -0.109 175.276 175.328 0.095 0.000 1.135 321 H CA -0.516 55.565 56.048 0.054 0.000 1.174 321 H CB 0.298 30.084 29.762 0.039 0.000 1.581 321 H HN 0.008 nan 8.280 nan 0.000 0.553 322 N N 1.462 120.300 118.700 0.229 0.000 2.434 322 N HA 0.046 4.786 4.740 0.000 0.000 0.272 322 N C 0.879 176.609 175.510 0.366 0.000 1.040 322 N CA -0.051 53.184 53.050 0.308 0.000 0.956 322 N CB 1.094 39.796 38.487 0.358 0.000 1.108 322 N HN 0.254 nan 8.380 nan 0.000 0.481 323 L N 3.409 124.796 121.223 0.272 0.000 2.265 323 L HA -0.144 4.196 4.340 0.000 0.000 0.215 323 L C 1.160 178.216 176.870 0.310 0.000 1.117 323 L CA 0.894 55.805 54.840 0.119 0.000 0.782 323 L CB -0.354 41.542 42.059 -0.272 0.000 0.914 323 L HN 0.609 nan 8.230 nan 0.000 0.441 324 Y N -1.880 118.611 120.300 0.318 0.000 2.421 324 Y HA -0.184 4.366 4.550 0.000 0.000 0.292 324 Y C 1.786 177.804 175.900 0.197 0.000 1.136 324 Y CA 1.043 59.336 58.100 0.322 0.000 1.255 324 Y CB -0.318 38.275 38.460 0.222 0.000 0.991 324 Y HN 0.098 nan 8.280 nan 0.000 0.552 325 Y N -0.861 119.646 120.300 0.345 0.000 2.457 325 Y HA 0.294 4.844 4.550 0.000 0.000 0.263 325 Y C 0.016 176.009 175.900 0.155 0.000 1.164 325 Y CA -0.064 58.155 58.100 0.199 0.000 1.274 325 Y CB 0.260 38.829 38.460 0.182 0.000 1.097 325 Y HN -0.150 nan 8.280 nan 0.000 0.523 326 L N -1.257 120.167 121.223 0.335 0.000 2.388 326 L HA 0.349 4.689 4.340 0.000 0.000 0.264 326 L C -0.575 176.479 176.870 0.306 0.000 0.998 326 L CA -1.400 53.601 54.840 0.268 0.000 0.817 326 L CB 1.549 43.736 42.059 0.213 0.000 1.338 326 L HN -0.057 nan 8.230 nan 0.000 0.414 327 H N 2.969 122.131 119.070 0.154 0.000 2.928 327 H HA 0.292 4.848 4.556 0.000 0.000 0.338 327 H C -0.688 174.737 175.328 0.163 0.000 1.047 327 H CA 0.410 56.514 56.048 0.094 0.000 1.435 327 H CB 0.341 30.125 29.762 0.036 0.000 1.428 327 H HN 0.620 nan 8.280 nan 0.000 0.590 328 H N 0.000 118.640 119.070 -0.717 0.000 2.539 328 H HA 0.000 4.556 4.556 0.000 0.000 0.296 328 H CA 0.000 55.766 56.048 -0.470 0.000 1.023 328 H CB 0.000 29.662 29.762 -0.166 0.000 1.292 328 H HN 0.000 nan 8.280 nan 0.000 0.496