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 3pup_1_A DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXEKKD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNYTXFKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHA 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.583 174.600 -0.029 0.000 1.055 35 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 35 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 36 K N 2.060 122.440 120.400 -0.033 0.000 2.235 36 K HA 0.694 5.033 4.320 0.032 0.000 0.266 36 K C -1.362 175.181 176.600 -0.095 0.000 0.980 36 K CA -0.421 55.831 56.287 -0.058 0.000 0.849 36 K CB 1.762 34.233 32.500 -0.049 0.000 1.098 36 K HN 0.045 nan 8.250 nan 0.000 0.445 37 V N 4.492 124.330 119.914 -0.127 0.000 2.294 37 V HA 0.208 4.347 4.120 0.032 0.000 0.272 37 V C -0.429 175.495 176.094 -0.284 0.000 1.027 37 V CA -0.651 61.534 62.300 -0.191 0.000 0.823 37 V CB 1.274 33.013 31.823 -0.141 0.000 1.030 37 V HN 0.857 nan 8.190 nan 0.000 0.457 38 T N 3.960 118.216 114.554 -0.496 0.000 2.817 38 T HA 0.413 4.782 4.350 0.032 0.000 0.293 38 T C 0.227 174.554 174.700 -0.621 0.000 0.964 38 T CA -0.036 61.706 62.100 -0.597 0.000 1.085 38 T CB 0.934 69.281 68.868 -0.869 0.000 0.921 38 T HN 0.648 nan 8.240 nan 0.000 0.502 39 T N 3.253 117.577 114.554 -0.384 0.000 2.824 39 T HA 0.680 5.050 4.350 0.032 0.000 0.282 39 T C -0.277 174.251 174.700 -0.286 0.000 0.993 39 T CA -0.668 61.254 62.100 -0.297 0.000 0.967 39 T CB 1.169 69.913 68.868 -0.207 0.000 0.960 39 T HN 0.582 nan 8.240 nan 0.000 0.441 40 V N 0.149 119.874 119.914 -0.316 0.000 3.159 40 V HA 0.841 4.980 4.120 0.032 0.000 0.308 40 V C -0.973 174.925 176.094 -0.327 0.000 1.190 40 V CA -1.082 60.983 62.300 -0.391 0.000 1.037 40 V CB 1.982 33.334 31.823 -0.785 0.000 1.060 40 V HN 0.545 nan 8.190 nan 0.000 0.437 41 V N 1.755 121.507 119.914 -0.269 0.000 2.313 41 V HA 0.833 4.972 4.120 0.032 0.000 0.278 41 V C 0.454 176.449 176.094 -0.164 0.000 1.017 41 V CA 0.245 62.432 62.300 -0.188 0.000 0.823 41 V CB 0.725 32.484 31.823 -0.106 0.000 1.010 41 V HN 1.360 nan 8.190 nan 0.000 0.443 42 A N 3.490 126.187 122.820 -0.205 0.000 2.342 42 A HA 0.777 5.116 4.320 0.032 0.000 0.323 42 A C 0.170 177.658 177.584 -0.161 0.000 1.125 42 A CA -0.500 51.454 52.037 -0.138 0.000 0.785 42 A CB 1.157 20.093 19.000 -0.106 0.000 1.221 42 A HN 0.615 nan 8.150 nan 0.000 0.463 43 T N 4.465 118.837 114.554 -0.304 0.000 2.919 43 T HA 0.427 4.797 4.350 0.032 0.000 0.302 43 T C -2.435 172.181 174.700 -0.141 0.000 1.031 43 T CA -0.260 61.642 62.100 -0.330 0.000 1.127 43 T CB 0.531 68.990 68.868 -0.681 0.000 0.952 43 T HN 0.458 nan 8.240 nan 0.000 0.540 44 P HA 0.250 nan 4.420 nan 0.000 0.278 44 P C 1.090 178.457 177.300 0.112 0.000 1.238 44 P CA -0.406 62.778 63.100 0.139 0.000 0.794 44 P CB 0.546 32.312 31.700 0.111 0.000 0.955 45 G N 1.702 110.536 108.800 0.058 0.000 2.459 45 G HA2 -0.177 3.802 3.960 0.032 0.000 0.217 45 G HA3 -0.177 3.802 3.960 0.032 0.000 0.217 45 G C 0.252 175.207 174.900 0.091 0.000 1.183 45 G CA 1.048 46.220 45.100 0.120 0.000 0.776 45 G HN 0.538 nan 8.290 nan 0.000 0.552 46 Q N -2.221 117.597 119.800 0.031 0.000 2.486 46 Q HA 0.586 4.945 4.340 0.032 0.000 0.274 46 Q C 0.446 176.469 176.000 0.039 0.000 1.076 46 Q CA -0.018 55.803 55.803 0.029 0.000 0.872 46 Q CB 1.591 30.331 28.738 0.004 0.000 1.383 46 Q HN 0.707 nan 8.270 nan 0.000 0.478 47 G N 0.474 109.297 108.800 0.039 0.000 2.693 47 G HA2 -0.139 3.841 3.960 0.032 0.000 0.226 47 G HA3 -0.139 3.841 3.960 0.032 0.000 0.226 47 G C -2.325 172.606 174.900 0.053 0.000 1.354 47 G CA -0.587 44.538 45.100 0.041 0.000 0.873 47 G HN 0.614 nan 8.290 nan 0.000 0.562 48 P HA 0.379 nan 4.420 nan 0.000 0.274 48 P C -0.592 176.744 177.300 0.059 0.000 1.246 48 P CA -0.164 62.966 63.100 0.051 0.000 0.795 48 P CB 0.660 32.385 31.700 0.041 0.000 1.006 49 D N 0.077 120.514 120.400 0.062 0.000 2.608 49 D HA 0.338 4.998 4.640 0.032 0.000 0.224 49 D C 0.166 176.492 176.300 0.044 0.000 1.123 49 D CA 0.102 54.142 54.000 0.067 0.000 1.030 49 D CB -0.732 40.118 40.800 0.083 0.000 1.093 49 D HN 0.364 nan 8.370 nan 0.000 0.497 50 R N 2.670 123.192 120.500 0.037 0.000 2.513 50 R HA 0.427 4.787 4.340 0.032 0.000 0.283 50 R C -2.850 173.460 176.300 0.016 0.000 1.535 50 R CA -1.434 54.682 56.100 0.025 0.000 1.315 50 R CB -0.238 30.079 30.300 0.029 0.000 1.163 50 R HN 0.224 nan 8.270 nan 0.000 0.573 51 P HA 0.230 nan 4.420 nan 0.000 0.272 51 P C -0.650 176.620 177.300 -0.050 0.000 1.223 51 P CA -0.089 62.988 63.100 -0.039 0.000 0.784 51 P CB 1.003 32.674 31.700 -0.048 0.000 0.923 52 Q N -0.581 119.160 119.800 -0.099 0.000 2.544 52 Q HA 0.497 4.856 4.340 0.032 0.000 0.291 52 Q C -0.966 174.925 176.000 -0.182 0.000 1.068 52 Q CA -1.052 54.683 55.803 -0.114 0.000 0.785 52 Q CB 1.476 30.163 28.738 -0.085 0.000 1.481 52 Q HN 0.264 nan 8.270 nan 0.000 0.430 53 E N 0.939 121.047 120.200 -0.154 0.000 2.070 53 E HA 0.285 4.654 4.350 0.032 0.000 0.282 53 E C -1.096 175.382 176.600 -0.203 0.000 1.104 53 E CA -0.265 56.034 56.400 -0.168 0.000 0.876 53 E CB 0.989 30.618 29.700 -0.118 0.000 1.055 53 E HN 0.271 nan 8.360 nan 0.000 0.401 54 V N 2.837 122.591 119.914 -0.267 0.000 2.612 54 V HA 0.422 4.562 4.120 0.032 0.000 0.301 54 V C -0.008 176.002 176.094 -0.139 0.000 1.046 54 V CA -0.557 61.599 62.300 -0.240 0.000 0.946 54 V CB 1.964 33.565 31.823 -0.370 0.000 1.003 54 V HN 0.542 nan 8.190 nan 0.000 0.459 55 S N 2.650 118.315 115.700 -0.058 0.000 2.575 55 S HA 0.809 5.299 4.470 0.032 0.000 0.278 55 S C -1.395 173.216 174.600 0.018 0.000 1.139 55 S CA -0.620 57.522 58.200 -0.097 0.000 0.954 55 S CB 1.554 64.684 63.200 -0.117 0.000 1.054 55 S HN 0.768 nan 8.310 nan 0.000 0.483 56 Y N -0.856 119.400 120.300 -0.074 0.000 2.625 56 Y HA 0.900 5.470 4.550 0.033 0.000 0.338 56 Y C -0.438 175.435 175.900 -0.045 0.000 1.123 56 Y CA -0.896 57.176 58.100 -0.046 0.000 1.046 56 Y CB 1.326 39.770 38.460 -0.028 0.000 1.299 56 Y HN 0.545 nan 8.280 nan 0.000 0.464 57 T N 0.020 114.667 114.554 0.154 0.000 2.762 57 T HA 0.423 4.793 4.350 0.032 0.000 0.301 57 T C -2.010 172.748 174.700 0.096 0.000 1.299 57 T CA -0.252 61.883 62.100 0.059 0.000 1.005 57 T CB 0.836 69.700 68.868 -0.006 0.000 1.377 57 T HN 0.904 nan 8.240 nan 0.000 0.504 58 D N 1.481 121.915 120.400 0.056 0.000 2.848 58 D HA -0.097 4.562 4.640 0.032 0.000 0.245 58 D C -0.559 175.784 176.300 0.071 0.000 1.122 58 D CA 0.874 54.902 54.000 0.046 0.000 0.769 58 D CB -1.526 39.288 40.800 0.022 0.000 1.025 58 D HN 0.535 nan 8.370 nan 0.000 0.423 59 T N 1.749 116.362 114.554 0.099 0.000 2.727 59 T HA 0.363 4.733 4.350 0.032 0.000 0.298 59 T C 0.712 175.507 174.700 0.158 0.000 0.942 59 T CA -0.491 61.692 62.100 0.139 0.000 0.997 59 T CB 1.298 70.257 68.868 0.151 0.000 0.917 59 T HN 0.051 nan 8.240 nan 0.000 0.487 60 K N 2.058 122.551 120.400 0.155 0.000 2.259 60 K HA 0.584 4.924 4.320 0.032 0.000 0.252 60 K C -0.647 176.037 176.600 0.140 0.000 0.936 60 K CA -1.050 55.311 56.287 0.124 0.000 0.810 60 K CB 2.152 34.685 32.500 0.054 0.000 1.143 60 K HN 0.227 nan 8.250 nan 0.000 0.427 61 V N 3.966 123.910 119.914 0.051 0.000 2.572 61 V HA 0.033 4.173 4.120 0.032 0.000 0.291 61 V C 1.445 177.524 176.094 -0.024 0.000 1.039 61 V CA 0.211 62.453 62.300 -0.096 0.000 1.055 61 V CB 0.391 32.130 31.823 -0.140 0.000 0.969 61 V HN 0.756 nan 8.190 nan 0.000 0.482 62 I N 2.694 123.254 120.570 -0.016 0.000 2.731 62 I HA 0.342 4.531 4.170 0.032 0.000 0.260 62 I C 1.148 177.290 176.117 0.042 0.000 1.138 62 I CA 1.045 62.373 61.300 0.046 0.000 1.461 62 I CB 0.311 38.371 38.000 0.099 0.000 1.128 62 I HN 0.808 nan 8.210 nan 0.000 0.438 63 G N 1.044 109.865 108.800 0.034 0.000 2.356 63 G HA2 0.258 4.237 3.960 0.032 0.000 0.294 63 G HA3 0.258 4.237 3.960 0.032 0.000 0.294 63 G C -2.060 172.930 174.900 0.149 0.000 1.423 63 G CA -0.602 44.559 45.100 0.101 0.000 0.806 63 G HN 0.146 nan 8.290 nan 0.000 0.527 64 N N -0.733 118.047 118.700 0.133 0.000 2.598 64 N HA 0.775 5.534 4.740 0.032 0.000 0.263 64 N C -0.085 175.122 175.510 -0.505 0.000 1.254 64 N CA 0.073 52.964 53.050 -0.264 0.000 0.863 64 N CB 1.699 40.017 38.487 -0.282 0.000 1.586 64 N HN 1.714 nan 8.380 nan 0.000 0.491 65 G N -0.194 107.796 108.800 -1.350 0.000 2.604 65 G HA2 0.261 4.240 3.960 0.032 0.000 0.242 65 G HA3 0.261 4.240 3.960 0.032 0.000 0.242 65 G C 0.059 174.574 174.900 -0.643 0.000 1.208 65 G CA 0.110 44.784 45.100 -0.710 0.000 0.912 65 G HN 0.427 nan 8.290 nan 0.000 0.502 66 S N 0.367 115.929 115.700 -0.230 0.000 2.383 66 S HA -0.139 4.351 4.470 0.032 0.000 0.229 66 S C 2.093 176.648 174.600 -0.075 0.000 1.030 66 S CA 2.329 60.477 58.200 -0.087 0.000 1.002 66 S CB -0.649 62.577 63.200 0.044 0.000 0.829 66 S HN 0.706 nan 8.310 nan 0.000 0.467 67 F N 1.668 121.618 119.950 0.001 0.000 2.408 67 F HA 0.310 4.857 4.527 0.034 0.000 0.300 67 F C 1.443 177.256 175.800 0.021 0.000 1.090 67 F CA 0.021 58.024 58.000 0.006 0.000 1.427 67 F CB -1.018 37.980 39.000 -0.004 0.000 1.070 67 F HN 0.363 nan 8.300 nan 0.000 0.549 68 G N 0.166 108.714 108.800 -0.420 0.000 2.715 68 G HA2 -0.044 3.935 3.960 0.032 0.000 0.221 68 G HA3 -0.044 3.935 3.960 0.032 0.000 0.221 68 G C -1.006 173.661 174.900 -0.389 0.000 1.204 68 G CA -0.447 44.516 45.100 -0.228 0.000 1.063 68 G HN 0.482 nan 8.290 nan 0.000 0.586 69 V N 0.072 119.931 119.914 -0.091 0.000 2.789 69 V HA 0.718 4.857 4.120 0.032 0.000 0.311 69 V C -0.128 175.997 176.094 0.051 0.000 1.073 69 V CA -0.682 61.551 62.300 -0.111 0.000 0.921 69 V CB 1.815 33.483 31.823 -0.258 0.000 1.009 69 V HN 1.049 nan 8.190 nan 0.000 0.426 70 V N 4.092 124.031 119.914 0.041 0.000 2.487 70 V HA 0.561 4.700 4.120 0.032 0.000 0.298 70 V C -1.110 174.939 176.094 -0.075 0.000 1.028 70 V CA -0.630 61.722 62.300 0.087 0.000 0.860 70 V CB 1.571 33.482 31.823 0.147 0.000 0.991 70 V HN 0.774 nan 8.190 nan 0.000 0.427 71 Y N 2.079 122.418 120.300 0.065 0.000 2.602 71 Y HA 0.609 5.178 4.550 0.033 0.000 0.330 71 Y C 0.301 176.214 175.900 0.023 0.000 1.114 71 Y CA -0.674 57.448 58.100 0.037 0.000 1.182 71 Y CB 1.525 39.991 38.460 0.011 0.000 1.305 71 Y HN 0.498 nan 8.280 nan 0.000 0.502 72 Q N 0.953 120.845 119.800 0.154 0.000 2.301 72 Q HA 0.849 5.208 4.340 0.032 0.000 0.267 72 Q C -1.542 174.453 176.000 -0.007 0.000 1.035 72 Q CA -0.796 55.002 55.803 -0.009 0.000 0.856 72 Q CB 2.100 30.731 28.738 -0.178 0.000 1.337 72 Q HN 0.856 nan 8.270 nan 0.000 0.450 73 A N 2.523 125.299 122.820 -0.072 0.000 2.557 73 A HA 0.626 4.965 4.320 0.032 0.000 0.292 73 A C -1.903 175.664 177.584 -0.029 0.000 1.139 73 A CA -0.735 51.289 52.037 -0.021 0.000 0.665 73 A CB 1.760 20.744 19.000 -0.027 0.000 1.285 73 A HN 0.600 nan 8.150 nan 0.000 0.433 74 K N 1.041 121.468 120.400 0.045 0.000 2.502 74 K HA 0.604 4.944 4.320 0.032 0.000 0.254 74 K C -1.406 175.249 176.600 0.091 0.000 0.947 74 K CA -0.472 55.837 56.287 0.037 0.000 0.834 74 K CB 0.984 33.496 32.500 0.020 0.000 1.112 74 K HN 0.644 nan 8.250 nan 0.000 0.427 75 L N 4.789 126.061 121.223 0.081 0.000 2.462 75 L HA 0.002 4.362 4.340 0.032 0.000 0.272 75 L C 1.297 178.208 176.870 0.069 0.000 1.166 75 L CA -0.618 54.284 54.840 0.103 0.000 0.880 75 L CB 0.611 42.730 42.059 0.099 0.000 1.142 75 L HN 0.947 nan 8.230 nan 0.000 0.473 76 C N 1.689 121.024 119.300 0.058 0.000 2.411 76 C HA -0.163 4.316 4.460 0.032 0.000 0.279 76 C C 2.130 177.131 174.990 0.017 0.000 1.288 76 C CA 0.482 59.513 59.018 0.022 0.000 1.764 76 C CB -0.773 26.963 27.740 -0.006 0.000 1.974 76 C HN 0.869 nan 8.230 nan 0.000 0.498 77 D N 1.121 121.535 120.400 0.024 0.000 2.077 77 D HA -0.079 4.580 4.640 0.032 0.000 0.197 77 D C 2.297 178.612 176.300 0.025 0.000 0.983 77 D CA 2.096 56.109 54.000 0.021 0.000 0.841 77 D CB -0.746 40.071 40.800 0.028 0.000 0.992 77 D HN 0.553 nan 8.370 nan 0.000 0.450 78 S N -0.775 114.947 115.700 0.036 0.000 2.461 78 S HA 0.194 4.684 4.470 0.032 0.000 0.228 78 S C 1.860 176.478 174.600 0.029 0.000 1.005 78 S CA 0.799 59.019 58.200 0.033 0.000 0.942 78 S CB 0.206 63.431 63.200 0.042 0.000 0.776 78 S HN 0.461 nan 8.310 nan 0.000 0.514 79 G N 1.422 110.240 108.800 0.030 0.000 2.148 79 G HA2 -0.323 3.656 3.960 0.032 0.000 0.254 79 G HA3 -0.323 3.656 3.960 0.032 0.000 0.254 79 G C -0.169 174.746 174.900 0.025 0.000 0.981 79 G CA 0.409 45.523 45.100 0.024 0.000 0.670 79 G HN 0.722 nan 8.290 nan 0.000 0.528 80 E N 0.031 120.252 120.200 0.035 0.000 2.283 80 E HA 0.555 4.924 4.350 0.032 0.000 0.278 80 E C 0.761 177.382 176.600 0.035 0.000 1.027 80 E CA -0.849 55.574 56.400 0.039 0.000 0.843 80 E CB 0.386 30.115 29.700 0.047 0.000 1.062 80 E HN 0.331 nan 8.360 nan 0.000 0.401 81 L N 4.064 125.303 121.223 0.028 0.000 2.436 81 L HA 0.367 4.726 4.340 0.032 0.000 0.265 81 L C -0.033 176.864 176.870 0.046 0.000 1.168 81 L CA -0.474 54.355 54.840 -0.019 0.000 0.815 81 L CB 1.058 43.058 42.059 -0.100 0.000 1.109 81 L HN 0.469 nan 8.230 nan 0.000 0.462 82 V N -0.813 119.108 119.914 0.011 0.000 3.206 82 V HA 0.932 5.072 4.120 0.032 0.000 0.305 82 V C -0.709 175.435 176.094 0.084 0.000 1.257 82 V CA -0.903 61.445 62.300 0.080 0.000 1.057 82 V CB 1.689 33.541 31.823 0.047 0.000 1.075 82 V HN 0.810 nan 8.190 nan 0.000 0.443 83 A N 1.850 124.754 122.820 0.140 0.000 2.337 83 A HA 0.941 5.280 4.320 0.032 0.000 0.329 83 A C -0.683 176.950 177.584 0.082 0.000 1.146 83 A CA -0.767 51.360 52.037 0.150 0.000 0.800 83 A CB 1.010 20.127 19.000 0.194 0.000 1.220 83 A HN 0.955 nan 8.150 nan 0.000 0.472 84 I N 1.971 122.602 120.570 0.102 0.000 2.411 84 I HA 0.308 4.498 4.170 0.032 0.000 0.284 84 I C -0.006 176.213 176.117 0.170 0.000 1.012 84 I CA -0.381 60.965 61.300 0.077 0.000 1.119 84 I CB 1.691 39.680 38.000 -0.019 0.000 1.261 84 I HN 0.663 nan 8.210 nan 0.000 0.448 85 K N 7.219 127.678 120.400 0.099 0.000 2.234 85 K HA 0.353 4.692 4.320 0.032 0.000 0.277 85 K C -0.677 175.982 176.600 0.097 0.000 1.038 85 K CA -0.602 55.764 56.287 0.131 0.000 0.888 85 K CB 1.104 33.664 32.500 0.101 0.000 1.091 85 K HN 0.480 nan 8.250 nan 0.000 0.467 86 K N 4.802 125.299 120.400 0.161 0.000 2.367 86 K HA 0.212 4.551 4.320 0.032 0.000 0.263 86 K C -0.864 175.845 176.600 0.181 0.000 1.000 86 K CA -0.757 55.610 56.287 0.134 0.000 0.891 86 K CB 1.232 33.828 32.500 0.160 0.000 1.117 86 K HN 0.481 nan 8.250 nan 0.000 0.443 87 V N 2.300 122.327 119.914 0.189 0.000 2.815 87 V HA 0.525 4.664 4.120 0.032 0.000 0.314 87 V C -0.498 175.743 176.094 0.245 0.000 1.064 87 V CA -1.293 61.128 62.300 0.202 0.000 0.952 87 V CB 1.534 33.425 31.823 0.115 0.000 1.020 87 V HN 0.742 nan 8.190 nan 0.000 0.439 88 L N 2.734 124.028 121.223 0.117 0.000 2.490 88 L HA 0.400 4.759 4.340 0.032 0.000 0.274 88 L C 0.193 177.020 176.870 -0.071 0.000 1.201 88 L CA 0.691 55.425 54.840 -0.177 0.000 0.869 88 L CB 0.786 42.723 42.059 -0.203 0.000 1.123 88 L HN 1.012 nan 8.230 nan 0.000 0.484 89 Q N 3.714 123.467 119.800 -0.079 0.000 2.340 89 Q HA 0.207 4.566 4.340 0.032 0.000 0.259 89 Q C -0.888 175.105 176.000 -0.012 0.000 0.964 89 Q CA -0.406 55.410 55.803 0.021 0.000 0.900 89 Q CB 0.875 29.700 28.738 0.145 0.000 1.228 89 Q HN 0.597 nan 8.270 nan 0.000 0.449 90 D N 3.487 123.886 120.400 -0.001 0.000 2.658 90 D HA -0.055 4.604 4.640 0.032 0.000 0.230 90 D C 0.702 176.997 176.300 -0.008 0.000 1.118 90 D CA 0.963 54.959 54.000 -0.006 0.000 0.848 90 D CB 0.942 41.745 40.800 0.005 0.000 1.160 90 D HN 0.740 nan 8.370 nan 0.000 0.497 91 K N 4.390 124.779 120.400 -0.018 0.000 2.002 91 K HA -0.217 4.122 4.320 0.032 0.000 0.209 91 K C 2.425 179.016 176.600 -0.014 0.000 1.048 91 K CA 2.584 58.858 56.287 -0.020 0.000 0.930 91 K CB -1.242 31.245 32.500 -0.021 0.000 0.714 91 K HN 0.624 nan 8.250 nan 0.000 0.438 92 R N -0.547 119.948 120.500 -0.009 0.000 2.094 92 R HA 0.080 4.439 4.340 0.032 0.000 0.239 92 R C 1.417 177.716 176.300 -0.002 0.000 1.137 92 R CA 1.839 57.936 56.100 -0.005 0.000 0.943 92 R CB -1.036 29.263 30.300 -0.002 0.000 0.850 92 R HN 0.572 nan 8.270 nan 0.000 0.433 93 F N -2.228 117.723 119.950 0.002 0.000 2.603 93 F HA 0.724 5.271 4.527 0.032 0.000 0.317 93 F C 0.747 176.554 175.800 0.012 0.000 1.066 93 F CA -1.655 56.348 58.000 0.005 0.000 0.941 93 F CB 1.508 40.511 39.000 0.006 0.000 1.291 93 F HN 0.702 nan 8.300 nan 0.000 0.472 94 K N 0.095 120.502 120.400 0.011 0.000 2.185 94 K HA 0.401 4.740 4.320 0.032 0.000 0.271 94 K C -0.076 176.530 176.600 0.010 0.000 1.013 94 K CA -0.612 55.686 56.287 0.019 0.000 0.943 94 K CB 0.220 32.727 32.500 0.011 0.000 0.998 94 K HN 0.755 nan 8.250 nan 0.000 0.468 95 N N 1.669 120.376 118.700 0.011 0.000 2.452 95 N HA 0.003 4.762 4.740 0.032 0.000 0.266 95 N C 0.863 176.351 175.510 -0.036 0.000 1.175 95 N CA -0.010 53.035 53.050 -0.008 0.000 0.945 95 N CB 0.923 39.402 38.487 -0.014 0.000 1.063 95 N HN 0.662 nan 8.380 nan 0.000 0.472 96 R N 2.996 123.484 120.500 -0.021 0.000 2.073 96 R HA -0.152 4.207 4.340 0.032 0.000 0.234 96 R C 1.488 177.766 176.300 -0.036 0.000 1.134 96 R CA 1.451 57.536 56.100 -0.024 0.000 0.952 96 R CB -0.143 30.153 30.300 -0.006 0.000 0.850 96 R HN 0.762 nan 8.270 nan 0.000 0.433 97 E N 0.364 120.549 120.200 -0.024 0.000 2.070 97 E HA -0.242 4.127 4.350 0.032 0.000 0.197 97 E C 2.048 178.595 176.600 -0.088 0.000 1.004 97 E CA 1.432 57.821 56.400 -0.019 0.000 0.805 97 E CB -0.150 29.556 29.700 0.010 0.000 0.744 97 E HN 0.154 nan 8.360 nan 0.000 0.451 98 L N 1.421 122.565 121.223 -0.131 0.000 1.990 98 L HA -0.265 4.095 4.340 0.032 0.000 0.213 98 L C 2.247 178.979 176.870 -0.229 0.000 1.072 98 L CA 1.977 56.672 54.840 -0.240 0.000 0.755 98 L CB -0.750 41.106 42.059 -0.338 0.000 0.889 98 L HN 0.225 nan 8.230 nan 0.000 0.432 99 Q N -0.757 118.945 119.800 -0.164 0.000 2.124 99 Q HA -0.191 4.169 4.340 0.032 0.000 0.202 99 Q C 2.292 178.208 176.000 -0.140 0.000 0.977 99 Q CA 2.015 57.737 55.803 -0.135 0.000 0.850 99 Q CB -0.167 28.520 28.738 -0.085 0.000 0.901 99 Q HN 0.611 nan 8.270 nan 0.000 0.429 100 I N 0.285 120.774 120.570 -0.135 0.000 2.163 100 I HA -0.278 3.912 4.170 0.032 0.000 0.240 100 I C 2.276 178.242 176.117 -0.251 0.000 1.081 100 I CA 0.812 62.010 61.300 -0.170 0.000 1.353 100 I CB -0.302 37.632 38.000 -0.109 0.000 1.054 100 I HN 0.268 nan 8.210 nan 0.000 0.407 101 M N 0.362 119.799 119.600 -0.272 0.000 2.192 101 M HA -0.228 4.271 4.480 0.032 0.000 0.259 101 M C 2.268 178.436 176.300 -0.220 0.000 1.071 101 M CA 1.759 56.872 55.300 -0.312 0.000 1.082 101 M CB -1.327 31.124 32.600 -0.248 0.000 1.373 101 M HN 0.259 nan 8.290 nan 0.000 0.408 102 R N -0.071 120.322 120.500 -0.177 0.000 2.148 102 R HA -0.052 4.308 4.340 0.032 0.000 0.223 102 R C 1.835 178.070 176.300 -0.107 0.000 1.088 102 R CA 0.745 56.780 56.100 -0.107 0.000 0.985 102 R CB -0.053 30.200 30.300 -0.079 0.000 0.880 102 R HN 0.433 nan 8.270 nan 0.000 0.451 103 K N 0.328 120.624 120.400 -0.174 0.000 2.426 103 K HA 0.131 4.471 4.320 0.032 0.000 0.193 103 K C 0.137 176.583 176.600 -0.256 0.000 1.028 103 K CA 0.334 56.486 56.287 -0.225 0.000 1.047 103 K CB 0.346 32.634 32.500 -0.353 0.000 0.821 103 K HN 0.085 nan 8.250 nan 0.000 0.513 104 L N 1.265 122.378 121.223 -0.183 0.000 2.307 104 L HA 0.321 4.681 4.340 0.032 0.000 0.284 104 L C -0.921 175.950 176.870 0.002 0.000 1.023 104 L CA -0.810 54.005 54.840 -0.042 0.000 0.810 104 L CB 1.347 43.324 42.059 -0.137 0.000 1.231 104 L HN -0.084 nan 8.230 nan 0.000 0.423 105 D N 2.282 122.733 120.400 0.084 0.000 2.470 105 D HA 0.352 5.011 4.640 0.032 0.000 0.233 105 D C -1.317 174.894 176.300 -0.147 0.000 1.372 105 D CA -0.152 53.835 54.000 -0.022 0.000 0.994 105 D CB 0.884 41.698 40.800 0.023 0.000 1.377 105 D HN 0.496 nan 8.370 nan 0.000 0.586 106 H N 2.725 121.591 119.070 -0.340 0.000 3.140 106 H HA 0.138 4.713 4.556 0.031 0.000 0.336 106 H C 0.737 175.903 175.328 -0.270 0.000 1.142 106 H CA -0.478 55.296 56.048 -0.457 0.000 1.308 106 H CB 1.133 30.315 29.762 -0.967 0.000 1.970 106 H HN 0.506 nan 8.280 nan 0.000 0.521 107 C N 2.005 121.047 119.300 -0.429 0.000 2.456 107 C HA 0.124 4.603 4.460 0.032 0.000 0.279 107 C C 1.064 176.030 174.990 -0.038 0.000 1.427 107 C CA 0.384 59.279 59.018 -0.204 0.000 1.778 107 C CB -1.461 26.123 27.740 -0.260 0.000 1.842 107 C HN 0.606 nan 8.230 nan 0.000 0.531 108 N N 0.869 119.675 118.700 0.176 0.000 2.455 108 N HA 0.513 5.272 4.740 0.032 0.000 0.258 108 N C -0.755 174.792 175.510 0.061 0.000 1.158 108 N CA 0.094 53.209 53.050 0.107 0.000 0.893 108 N CB 0.074 38.625 38.487 0.107 0.000 1.173 108 N HN 0.578 nan 8.380 nan 0.000 0.503 109 I N 0.573 121.177 120.570 0.056 0.000 2.649 109 I HA 0.122 4.312 4.170 0.032 0.000 0.289 109 I C -0.224 175.905 176.117 0.021 0.000 1.222 109 I CA -1.348 59.989 61.300 0.062 0.000 1.046 109 I CB 2.105 40.130 38.000 0.041 0.000 1.272 109 I HN -0.170 nan 8.210 nan 0.000 0.425 110 V N 3.093 123.034 119.914 0.045 0.000 2.644 110 V HA 0.193 4.332 4.120 0.032 0.000 0.305 110 V C 0.379 176.452 176.094 -0.036 0.000 1.053 110 V CA -0.118 62.184 62.300 0.004 0.000 1.186 110 V CB 0.282 32.120 31.823 0.024 0.000 0.895 110 V HN 0.842 nan 8.190 nan 0.000 0.490 111 R N 3.621 124.093 120.500 -0.047 0.000 2.297 111 R HA 0.519 4.878 4.340 0.032 0.000 0.308 111 R C -0.458 175.801 176.300 -0.068 0.000 1.029 111 R CA -0.976 55.081 56.100 -0.071 0.000 0.929 111 R CB 1.214 31.471 30.300 -0.071 0.000 1.046 111 R HN 0.851 nan 8.270 nan 0.000 0.461 112 L N 5.471 126.646 121.223 -0.081 0.000 2.485 112 L HA 0.150 4.510 4.340 0.032 0.000 0.279 112 L C 0.707 177.523 176.870 -0.090 0.000 1.124 112 L CA 0.680 55.487 54.840 -0.055 0.000 0.888 112 L CB 0.492 42.524 42.059 -0.045 0.000 1.217 112 L HN 0.717 nan 8.230 nan 0.000 0.464 113 R N 3.618 124.040 120.500 -0.129 0.000 2.066 113 R HA 0.136 4.495 4.340 0.032 0.000 0.224 113 R C -0.460 175.448 176.300 -0.653 0.000 1.122 113 R CA 1.120 56.989 56.100 -0.384 0.000 0.974 113 R CB 0.099 30.199 30.300 -0.334 0.000 0.871 113 R HN 0.560 nan 8.270 nan 0.000 0.435 114 Y N -1.569 118.782 120.300 0.086 0.000 2.655 114 Y HA 0.377 4.947 4.550 0.033 0.000 0.336 114 Y C -0.882 175.119 175.900 0.168 0.000 1.154 114 Y CA -1.810 56.341 58.100 0.084 0.000 1.055 114 Y CB 1.473 39.975 38.460 0.071 0.000 1.295 114 Y HN -0.088 nan 8.280 nan 0.000 0.465 115 F N 0.559 120.639 119.950 0.217 0.000 2.613 115 F HA 0.912 5.458 4.527 0.032 0.000 0.310 115 F C -1.698 174.154 175.800 0.086 0.000 1.085 115 F CA -1.777 56.226 58.000 0.006 0.000 0.945 115 F CB 1.799 40.728 39.000 -0.118 0.000 1.298 115 F HN 0.347 nan 8.300 nan 0.000 0.455 116 F N -0.315 119.621 119.950 -0.024 0.000 2.711 116 F HA 0.759 5.305 4.527 0.033 0.000 0.313 116 F C -2.399 173.297 175.800 -0.174 0.000 1.141 116 F CA -2.016 55.923 58.000 -0.102 0.000 0.941 116 F CB 1.125 40.103 39.000 -0.036 0.000 1.349 116 F HN 0.512 nan 8.300 nan 0.000 0.464 117 Y N 1.257 121.784 120.300 0.379 0.000 2.360 117 Y HA 0.687 5.257 4.550 0.033 0.000 0.337 117 Y C 0.429 176.524 175.900 0.325 0.000 1.039 117 Y CA -0.130 58.130 58.100 0.265 0.000 1.109 117 Y CB 2.044 40.623 38.460 0.198 0.000 1.201 117 Y HN 0.943 nan 8.280 nan 0.000 0.458 118 S N 0.770 116.726 115.700 0.428 0.000 2.819 118 S HA 0.911 5.401 4.470 0.032 0.000 0.299 118 S C -0.813 173.991 174.600 0.338 0.000 1.192 118 S CA -0.317 58.094 58.200 0.352 0.000 0.847 118 S CB 1.442 64.859 63.200 0.362 0.000 1.224 118 S HN 0.801 nan 8.310 nan 0.000 0.537 122 K N 1.287 121.871 120.400 0.307 0.000 2.281 122 K HA 0.686 5.025 4.320 0.032 0.000 0.272 122 K C 0.030 176.731 176.600 0.168 0.000 1.048 122 K CA 0.087 56.486 56.287 0.185 0.000 0.898 122 K CB 0.473 33.044 32.500 0.119 0.000 1.128 122 K HN 0.801 nan 8.250 nan 0.000 0.460 123 K N 0.077 120.544 120.400 0.111 0.000 2.154 123 K HA 0.486 4.826 4.320 0.032 0.000 0.264 123 K C 0.765 177.400 176.600 0.058 0.000 1.008 123 K CA 0.292 56.633 56.287 0.091 0.000 0.937 123 K CB -0.779 31.762 32.500 0.068 0.000 1.002 123 K HN 1.265 nan 8.250 nan 0.000 0.469 124 D N 0.072 120.504 120.400 0.054 0.000 2.746 124 D HA -0.116 4.543 4.640 0.032 0.000 0.236 124 D C -0.022 176.289 176.300 0.018 0.000 1.129 124 D CA 1.584 55.604 54.000 0.033 0.000 0.691 124 D CB -1.976 38.837 40.800 0.022 0.000 1.077 124 D HN 0.800 nan 8.370 nan 0.000 0.432 125 E N -2.135 118.080 120.200 0.025 0.000 2.423 125 E HA 0.605 4.975 4.350 0.032 0.000 0.280 125 E C -1.208 175.376 176.600 -0.027 0.000 1.030 125 E CA -0.700 55.681 56.400 -0.032 0.000 0.812 125 E CB 2.608 32.249 29.700 -0.099 0.000 1.313 125 E HN 0.357 nan 8.360 nan 0.000 0.456 126 V N 2.198 122.059 119.914 -0.088 0.000 2.417 126 V HA 0.384 4.523 4.120 0.032 0.000 0.291 126 V C -1.227 174.829 176.094 -0.064 0.000 1.024 126 V CA -0.614 61.696 62.300 0.017 0.000 0.861 126 V CB 0.692 32.542 31.823 0.047 0.000 0.985 126 V HN 0.532 nan 8.190 nan 0.000 0.436 127 Y N 4.117 124.509 120.300 0.152 0.000 2.335 127 Y HA 0.563 5.132 4.550 0.032 0.000 0.338 127 Y C 0.006 175.966 175.900 0.101 0.000 0.977 127 Y CA -0.713 57.456 58.100 0.115 0.000 1.114 127 Y CB 1.847 40.357 38.460 0.084 0.000 1.182 127 Y HN 0.531 nan 8.280 nan 0.000 0.463 128 L N 4.973 126.300 121.223 0.173 0.000 2.397 128 L HA 0.344 4.704 4.340 0.032 0.000 0.271 128 L C -0.654 176.123 176.870 -0.156 0.000 1.148 128 L CA -0.153 54.629 54.840 -0.096 0.000 0.825 128 L CB 0.342 42.350 42.059 -0.086 0.000 1.117 128 L HN 0.632 nan 8.230 nan 0.000 0.456 129 N N 5.985 124.433 118.700 -0.420 0.000 2.410 129 N HA 0.387 5.146 4.740 0.032 0.000 0.287 129 N C -1.510 173.744 175.510 -0.427 0.000 1.044 129 N CA -0.566 52.166 53.050 -0.529 0.000 0.881 129 N CB 1.877 39.662 38.487 -1.170 0.000 1.405 129 N HN 0.472 nan 8.380 nan 0.000 0.490 130 L N 2.013 123.122 121.223 -0.190 0.000 2.282 130 L HA 0.494 4.854 4.340 0.032 0.000 0.288 130 L C -0.130 176.724 176.870 -0.027 0.000 1.033 130 L CA -0.995 53.805 54.840 -0.067 0.000 0.807 130 L CB 1.820 43.857 42.059 -0.036 0.000 1.209 130 L HN 0.139 nan 8.230 nan 0.000 0.423 131 V N 5.505 125.448 119.914 0.049 0.000 2.333 131 V HA 0.391 4.530 4.120 0.032 0.000 0.274 131 V C 0.196 176.329 176.094 0.065 0.000 1.028 131 V CA -0.196 62.156 62.300 0.086 0.000 0.851 131 V CB 1.394 33.348 31.823 0.218 0.000 1.000 131 V HN 0.519 nan 8.190 nan 0.000 0.456 132 L N 3.129 124.381 121.223 0.049 0.000 2.304 132 L HA 0.627 4.986 4.340 0.032 0.000 0.268 132 L C 0.100 176.999 176.870 0.049 0.000 1.010 132 L CA -1.010 53.850 54.840 0.033 0.000 0.813 132 L CB 1.097 43.177 42.059 0.035 0.000 1.315 132 L HN 0.376 nan 8.230 nan 0.000 0.445 133 D N 0.116 120.532 120.400 0.027 0.000 2.472 133 D HA -0.018 4.642 4.640 0.032 0.000 0.237 133 D C -0.867 175.485 176.300 0.088 0.000 1.141 133 D CA 0.453 54.478 54.000 0.041 0.000 0.875 133 D CB 0.475 41.275 40.800 -0.000 0.000 1.192 133 D HN 0.232 nan 8.370 nan 0.000 0.450 134 Y N 1.722 122.018 120.300 -0.006 0.000 2.308 134 Y HA 0.394 4.965 4.550 0.034 0.000 0.329 134 Y C -0.716 175.176 175.900 -0.013 0.000 1.111 134 Y CA -0.444 57.653 58.100 -0.005 0.000 1.179 134 Y CB 0.856 39.319 38.460 0.004 0.000 1.201 134 Y HN 0.052 nan 8.280 nan 0.000 0.483 135 V N 8.788 128.220 119.914 -0.803 0.000 2.569 135 V HA 0.286 4.426 4.120 0.032 0.000 0.301 135 V C -1.993 173.600 176.094 -0.836 0.000 1.044 135 V CA -1.313 60.633 62.300 -0.591 0.000 0.874 135 V CB 1.928 33.565 31.823 -0.309 0.000 1.002 135 V HN 0.748 nan 8.190 nan 0.000 0.424 136 P HA 0.144 nan 4.420 nan 0.000 0.231 136 P C 0.225 177.419 177.300 -0.178 0.000 1.168 136 P CA 0.794 63.683 63.100 -0.351 0.000 0.779 136 P CB 1.060 32.748 31.700 -0.021 0.000 0.844 137 E N -0.418 119.677 120.200 -0.176 0.000 2.404 137 E HA 0.457 4.827 4.350 0.032 0.000 0.264 137 E C -0.197 176.322 176.600 -0.135 0.000 0.946 137 E CA -0.285 56.045 56.400 -0.116 0.000 0.806 137 E CB 2.174 31.818 29.700 -0.094 0.000 1.334 137 E HN -0.042 nan 8.360 nan 0.000 0.429 138 T N -3.357 111.145 114.554 -0.087 0.000 2.906 138 T HA 0.315 4.685 4.350 0.032 0.000 0.295 138 T C 1.026 175.687 174.700 -0.066 0.000 1.061 138 T CA -0.690 61.358 62.100 -0.086 0.000 1.000 138 T CB 1.074 69.925 68.868 -0.027 0.000 1.103 138 T HN 0.043 nan 8.240 nan 0.000 0.486 139 V N 1.313 121.165 119.914 -0.102 0.000 2.392 139 V HA -0.126 4.014 4.120 0.032 0.000 0.249 139 V C 2.083 178.198 176.094 0.035 0.000 1.059 139 V CA 2.076 64.332 62.300 -0.074 0.000 1.051 139 V CB -1.349 30.414 31.823 -0.101 0.000 0.658 139 V HN 0.913 nan 8.190 nan 0.000 0.455 140 Y N 1.516 121.786 120.300 -0.049 0.000 2.081 140 Y HA -0.302 4.269 4.550 0.035 0.000 0.280 140 Y C 2.716 178.636 175.900 0.032 0.000 1.163 140 Y CA 2.064 60.164 58.100 -0.001 0.000 1.135 140 Y CB -0.285 38.167 38.460 -0.013 0.000 0.970 140 Y HN 0.113 nan 8.280 nan 0.000 0.498 141 R N -0.720 119.809 120.500 0.048 0.000 2.073 141 R HA -0.138 4.222 4.340 0.032 0.000 0.234 141 R C 2.262 178.562 176.300 -0.000 0.000 1.134 141 R CA 1.683 57.772 56.100 -0.019 0.000 0.952 141 R CB -0.814 29.522 30.300 0.060 0.000 0.850 141 R HN 0.269 nan 8.270 nan 0.000 0.433 142 V N 1.201 121.136 119.914 0.036 0.000 2.233 142 V HA -0.288 3.851 4.120 0.032 0.000 0.247 142 V C 2.483 178.705 176.094 0.213 0.000 1.050 142 V CA 2.057 64.433 62.300 0.127 0.000 1.010 142 V CB -0.872 31.009 31.823 0.097 0.000 0.637 142 V HN 0.460 nan 8.190 nan 0.000 0.444 143 A N -0.276 122.602 122.820 0.097 0.000 1.927 143 A HA -0.347 3.993 4.320 0.032 0.000 0.220 143 A C 2.414 180.029 177.584 0.052 0.000 1.185 143 A CA 2.569 54.650 52.037 0.073 0.000 0.639 143 A CB -0.674 18.336 19.000 0.016 0.000 0.820 143 A HN 0.508 nan 8.150 nan 0.000 0.451 144 R N -1.654 118.800 120.500 -0.076 0.000 2.090 144 R HA -0.161 4.199 4.340 0.032 0.000 0.228 144 R C 2.300 178.586 176.300 -0.023 0.000 1.110 144 R CA 1.395 57.417 56.100 -0.130 0.000 0.973 144 R CB -0.483 29.619 30.300 -0.330 0.000 0.869 144 R HN 0.825 nan 8.270 nan 0.000 0.440 145 H N -0.349 118.702 119.070 -0.033 0.000 2.319 145 H HA -0.195 4.378 4.556 0.029 0.000 0.299 145 H C 1.385 176.671 175.328 -0.070 0.000 1.092 145 H CA 2.125 58.138 56.048 -0.058 0.000 1.302 145 H CB -0.292 29.419 29.762 -0.085 0.000 1.373 145 H HN 0.278 nan 8.280 nan 0.000 0.497 146 Y N 0.405 120.705 120.300 -0.000 0.000 2.242 146 Y HA -0.173 4.405 4.550 0.047 0.000 0.291 146 Y C 3.381 179.223 175.900 -0.097 0.000 1.137 146 Y CA 1.365 59.444 58.100 -0.034 0.000 1.181 146 Y CB -0.237 38.254 38.460 0.052 0.000 0.989 146 Y HN 0.172 nan 8.280 nan 0.000 0.527 147 S N -0.596 115.142 115.700 0.064 0.000 2.348 147 S HA -0.206 4.283 4.470 0.032 0.000 0.221 147 S C 2.415 176.978 174.600 -0.060 0.000 1.033 147 S CA 1.228 59.429 58.200 0.001 0.000 1.010 147 S CB -0.193 63.002 63.200 -0.008 0.000 0.891 147 S HN 0.291 nan 8.310 nan 0.000 0.442 148 R N 0.665 121.102 120.500 -0.105 0.000 2.139 148 R HA 0.042 4.401 4.340 0.032 0.000 0.243 148 R C 2.079 178.289 176.300 -0.150 0.000 1.145 148 R CA 1.051 57.079 56.100 -0.121 0.000 0.976 148 R CB -1.301 28.919 30.300 -0.133 0.000 0.866 148 R HN 0.542 nan 8.270 nan 0.000 0.449 149 A N -0.297 122.388 122.820 -0.225 0.000 2.327 149 A HA 0.416 4.756 4.320 0.032 0.000 0.228 149 A C 1.284 178.807 177.584 -0.102 0.000 1.275 149 A CA 0.792 52.706 52.037 -0.206 0.000 0.875 149 A CB -0.714 18.073 19.000 -0.354 0.000 0.925 149 A HN 0.612 nan 8.150 nan 0.000 0.493 150 K N -1.051 119.312 120.400 -0.062 0.000 3.311 150 K HA -0.074 4.265 4.320 0.032 0.000 0.270 150 K C -0.109 176.497 176.600 0.010 0.000 0.927 150 K CA 1.707 57.981 56.287 -0.020 0.000 0.706 150 K CB -2.853 29.634 32.500 -0.021 0.000 1.418 150 K HN 0.953 nan 8.250 nan 0.000 0.459 151 Q N -1.265 118.562 119.800 0.045 0.000 2.605 151 Q HA 0.852 5.211 4.340 0.032 0.000 0.296 151 Q C 0.129 176.238 176.000 0.182 0.000 1.056 151 Q CA -0.219 55.653 55.803 0.116 0.000 0.778 151 Q CB 2.317 31.142 28.738 0.145 0.000 1.497 151 Q HN 1.320 nan 8.270 nan 0.000 0.443 152 T N -1.665 112.996 114.554 0.179 0.000 2.876 152 T HA 0.645 5.014 4.350 0.032 0.000 0.289 152 T C 0.011 174.699 174.700 -0.019 0.000 1.014 152 T CA -0.770 61.391 62.100 0.101 0.000 0.986 152 T CB 0.769 69.668 68.868 0.050 0.000 1.021 152 T HN 0.664 nan 8.240 nan 0.000 0.458 153 L N 2.833 123.867 121.223 -0.316 0.000 2.615 153 L HA 0.131 4.490 4.340 0.032 0.000 0.284 153 L C -1.908 174.859 176.870 -0.170 0.000 1.237 153 L CA -1.080 53.409 54.840 -0.586 0.000 0.905 153 L CB 0.379 42.180 42.059 -0.430 0.000 1.149 153 L HN 0.546 nan 8.230 nan 0.000 0.499 154 P HA -0.039 nan 4.420 nan 0.000 0.265 154 P C 0.891 178.180 177.300 -0.019 0.000 1.193 154 P CA -0.251 62.861 63.100 0.021 0.000 0.765 154 P CB 0.734 32.486 31.700 0.086 0.000 0.823 155 V N 3.743 123.643 119.914 -0.023 0.000 2.469 155 V HA -0.247 3.893 4.120 0.032 0.000 0.251 155 V C 2.104 178.148 176.094 -0.084 0.000 1.064 155 V CA 1.532 63.830 62.300 -0.003 0.000 1.066 155 V CB -0.999 30.839 31.823 0.025 0.000 0.667 155 V HN 0.575 nan 8.190 nan 0.000 0.461 156 I N -0.627 119.835 120.570 -0.180 0.000 2.208 156 I HA -0.272 3.917 4.170 0.032 0.000 0.245 156 I C 2.195 178.108 176.117 -0.339 0.000 1.097 156 I CA 1.952 63.075 61.300 -0.294 0.000 1.363 156 I CB -0.329 37.431 38.000 -0.400 0.000 1.051 156 I HN 0.304 nan 8.210 nan 0.000 0.413 157 Y N -0.567 119.554 120.300 -0.298 0.000 2.314 157 Y HA -0.114 4.448 4.550 0.021 0.000 0.293 157 Y C 2.468 177.958 175.900 -0.684 0.000 1.129 157 Y CA 1.305 59.038 58.100 -0.612 0.000 1.201 157 Y CB -0.965 37.144 38.460 -0.584 0.000 0.999 157 Y HN 0.002 nan 8.280 nan 0.000 0.541 158 V N 0.158 120.001 119.914 -0.118 0.000 2.295 158 V HA -0.318 3.821 4.120 0.032 0.000 0.246 158 V C 2.219 178.435 176.094 0.203 0.000 1.049 158 V CA 1.946 64.286 62.300 0.067 0.000 1.024 158 V CB -0.569 31.355 31.823 0.167 0.000 0.648 158 V HN 0.318 nan 8.190 nan 0.000 0.447 159 K N -0.220 120.258 120.400 0.130 0.000 2.009 159 K HA -0.180 4.160 4.320 0.032 0.000 0.210 159 K C 2.158 178.909 176.600 0.252 0.000 1.049 159 K CA 1.620 58.021 56.287 0.190 0.000 0.929 159 K CB -0.446 31.941 32.500 -0.188 0.000 0.714 159 K HN 0.312 nan 8.250 nan 0.000 0.440 160 L N -0.086 121.145 121.223 0.014 0.000 2.012 160 L HA -0.247 4.112 4.340 0.032 0.000 0.210 160 L C 2.475 179.488 176.870 0.237 0.000 1.073 160 L CA 1.342 56.202 54.840 0.033 0.000 0.748 160 L CB -0.470 41.564 42.059 -0.043 0.000 0.891 160 L HN 0.193 nan 8.230 nan 0.000 0.431 161 Y N -1.517 118.862 120.300 0.133 0.000 2.184 161 Y HA -0.141 4.432 4.550 0.039 0.000 0.290 161 Y C 2.580 178.506 175.900 0.044 0.000 1.129 161 Y CA 0.577 58.719 58.100 0.071 0.000 1.144 161 Y CB -0.710 37.782 38.460 0.053 0.000 0.995 161 Y HN 0.085 nan 8.280 nan 0.000 0.513 162 M N -1.196 118.591 119.600 0.311 0.000 2.117 162 M HA -0.256 4.243 4.480 0.032 0.000 0.262 162 M C 2.199 178.562 176.300 0.106 0.000 1.065 162 M CA 1.471 56.879 55.300 0.178 0.000 1.114 162 M CB -1.676 31.197 32.600 0.454 0.000 1.361 162 M HN 0.362 nan 8.290 nan 0.000 0.408 163 Y N 1.556 121.808 120.300 -0.079 0.000 2.097 163 Y HA -0.311 4.257 4.550 0.029 0.000 0.282 163 Y C 2.500 178.301 175.900 -0.165 0.000 1.152 163 Y CA 2.179 60.000 58.100 -0.466 0.000 1.136 163 Y CB -0.400 37.640 38.460 -0.699 0.000 0.975 163 Y HN 0.324 nan 8.280 nan 0.000 0.498 164 Q N -0.439 119.425 119.800 0.107 0.000 2.112 164 Q HA -0.244 4.115 4.340 0.032 0.000 0.206 164 Q C 2.215 178.162 176.000 -0.089 0.000 0.987 164 Q CA 1.876 57.688 55.803 0.016 0.000 0.858 164 Q CB -0.464 28.315 28.738 0.069 0.000 0.905 164 Q HN 0.546 nan 8.270 nan 0.000 0.420 165 L N -0.218 120.923 121.223 -0.135 0.000 2.042 165 L HA -0.159 4.200 4.340 0.032 0.000 0.210 165 L C 1.809 178.528 176.870 -0.252 0.000 1.076 165 L CA 1.721 56.416 54.840 -0.242 0.000 0.749 165 L CB -0.422 41.423 42.059 -0.355 0.000 0.893 165 L HN 0.069 nan 8.230 nan 0.000 0.432 166 F N -0.022 119.833 119.950 -0.159 0.000 2.234 166 F HA -0.060 4.482 4.527 0.025 0.000 0.299 166 F C 2.600 178.274 175.800 -0.210 0.000 1.087 166 F CA 1.079 58.973 58.000 -0.176 0.000 1.340 166 F CB -0.575 38.321 39.000 -0.173 0.000 1.031 166 F HN 0.053 nan 8.300 nan 0.000 0.500 167 R N 0.004 120.450 120.500 -0.091 0.000 2.073 167 R HA -0.151 4.208 4.340 0.032 0.000 0.234 167 R C 2.530 178.757 176.300 -0.122 0.000 1.134 167 R CA 1.771 57.833 56.100 -0.063 0.000 0.952 167 R CB -0.758 29.500 30.300 -0.070 0.000 0.850 167 R HN 0.362 nan 8.270 nan 0.000 0.433 168 S N 0.960 116.546 115.700 -0.190 0.000 2.400 168 S HA -0.127 4.362 4.470 0.032 0.000 0.232 168 S C 2.062 176.574 174.600 -0.146 0.000 1.025 168 S CA 1.004 59.033 58.200 -0.284 0.000 0.993 168 S CB -0.461 62.639 63.200 -0.166 0.000 0.808 168 S HN 0.221 nan 8.310 nan 0.000 0.478 169 L N 1.438 122.561 121.223 -0.166 0.000 2.027 169 L HA 0.005 4.365 4.340 0.032 0.000 0.206 169 L C 3.276 179.934 176.870 -0.352 0.000 1.074 169 L CA 1.043 55.666 54.840 -0.361 0.000 0.745 169 L CB -1.092 40.725 42.059 -0.404 0.000 0.898 169 L HN 0.452 nan 8.230 nan 0.000 0.433 170 A N -0.262 122.486 122.820 -0.120 0.000 1.915 170 A HA -0.342 3.998 4.320 0.032 0.000 0.220 170 A C 2.198 179.834 177.584 0.086 0.000 1.198 170 A CA 2.356 54.402 52.037 0.015 0.000 0.647 170 A CB -1.086 17.967 19.000 0.089 0.000 0.825 170 A HN 0.509 nan 8.150 nan 0.000 0.456 171 Y N 1.014 121.289 120.300 -0.043 0.000 2.109 171 Y HA -0.154 4.416 4.550 0.032 0.000 0.285 171 Y C 2.230 178.240 175.900 0.182 0.000 1.131 171 Y CA 2.057 60.177 58.100 0.033 0.000 1.121 171 Y CB -0.383 37.997 38.460 -0.134 0.000 0.987 171 Y HN 0.414 nan 8.280 nan 0.000 0.495 172 I N -2.332 118.399 120.570 0.268 0.000 2.394 172 I HA -0.245 3.944 4.170 0.032 0.000 0.251 172 I C 2.017 178.345 176.117 0.353 0.000 1.136 172 I CA 1.848 63.346 61.300 0.330 0.000 1.425 172 I CB -0.976 37.259 38.000 0.391 0.000 1.079 172 I HN 0.264 nan 8.210 nan 0.000 0.425 173 H N 1.527 120.677 119.070 0.133 0.000 2.421 173 H HA -0.123 4.453 4.556 0.033 0.000 0.298 173 H C 2.640 177.983 175.328 0.025 0.000 1.087 173 H CA 1.322 57.425 56.048 0.091 0.000 1.330 173 H CB 0.061 29.873 29.762 0.084 0.000 1.388 173 H HN 0.581 nan 8.280 nan 0.000 0.526 174 S N 0.608 116.347 115.700 0.066 0.000 2.474 174 S HA -0.135 4.355 4.470 0.032 0.000 0.235 174 S C 1.451 175.893 174.600 -0.264 0.000 0.997 174 S CA 0.806 58.926 58.200 -0.134 0.000 0.949 174 S CB -0.512 62.526 63.200 -0.271 0.000 0.766 174 S HN 0.251 nan 8.310 nan 0.000 0.517 175 F N 1.837 121.736 119.950 -0.084 0.000 2.797 175 F HA 0.395 4.941 4.527 0.032 0.000 0.302 175 F C 2.078 177.864 175.800 -0.023 0.000 1.130 175 F CA 0.129 58.084 58.000 -0.075 0.000 1.387 175 F CB -0.181 38.753 39.000 -0.109 0.000 1.107 175 F HN 0.399 nan 8.300 nan 0.000 0.577 176 G N 0.887 109.768 108.800 0.134 0.000 2.179 176 G HA2 -0.325 3.654 3.960 0.032 0.000 0.260 176 G HA3 -0.325 3.654 3.960 0.032 0.000 0.260 176 G C 0.386 175.339 174.900 0.089 0.000 0.977 176 G CA -0.030 45.117 45.100 0.079 0.000 0.641 176 G HN 0.294 nan 8.290 nan 0.000 0.533 177 I N 0.941 121.609 120.570 0.164 0.000 2.496 177 I HA 0.381 4.570 4.170 0.032 0.000 0.285 177 I C 0.932 177.174 176.117 0.209 0.000 1.080 177 I CA -0.518 60.882 61.300 0.166 0.000 1.404 177 I CB 1.091 39.201 38.000 0.184 0.000 1.403 177 I HN 0.225 nan 8.210 nan 0.000 0.539 178 C N 6.636 126.027 119.300 0.151 0.000 2.411 178 C HA 0.299 4.778 4.460 0.032 0.000 0.330 178 C C 1.584 176.685 174.990 0.185 0.000 1.224 178 C CA -0.402 58.716 59.018 0.166 0.000 1.770 178 C CB 0.795 28.594 27.740 0.098 0.000 2.297 178 C HN 0.877 nan 8.230 nan 0.000 0.507 179 H N 3.105 122.239 119.070 0.106 0.000 2.465 179 H HA 0.121 4.698 4.556 0.035 0.000 0.289 179 H C 1.282 176.572 175.328 -0.064 0.000 1.022 179 H CA 1.424 57.448 56.048 -0.041 0.000 1.340 179 H CB 0.130 29.806 29.762 -0.142 0.000 1.437 179 H HN 0.873 nan 8.280 nan 0.000 0.539 180 R N -0.045 120.564 120.500 0.181 0.000 3.994 180 R HA -0.190 4.169 4.340 0.032 0.000 0.403 180 R C -0.668 175.696 176.300 0.106 0.000 1.126 180 R CA 1.194 57.347 56.100 0.089 0.000 1.143 180 R CB -1.753 28.558 30.300 0.019 0.000 1.695 180 R HN 0.349 nan 8.270 nan 0.000 0.555 181 D N 0.043 120.615 120.400 0.287 0.000 3.453 181 D HA 0.167 4.826 4.640 0.032 0.000 0.312 181 D C -0.698 175.614 176.300 0.020 0.000 1.349 181 D CA -0.323 53.770 54.000 0.156 0.000 0.739 181 D CB 0.273 41.128 40.800 0.092 0.000 1.312 181 D HN -0.010 nan 8.370 nan 0.000 0.628 182 I N 2.528 123.026 120.570 -0.119 0.000 2.452 182 I HA 0.256 4.445 4.170 0.032 0.000 0.287 182 I C 0.637 176.551 176.117 -0.339 0.000 1.079 182 I CA 0.286 61.397 61.300 -0.316 0.000 1.387 182 I CB 0.086 37.942 38.000 -0.240 0.000 1.404 182 I HN 0.284 nan 8.210 nan 0.000 0.522 183 K N 6.051 126.179 120.400 -0.454 0.000 2.625 183 K HA 0.458 4.798 4.320 0.032 0.000 0.284 183 K C -2.920 173.405 176.600 -0.457 0.000 0.984 183 K CA -1.266 54.582 56.287 -0.732 0.000 0.865 183 K CB 1.186 33.303 32.500 -0.638 0.000 1.468 183 K HN -0.094 nan 8.250 nan 0.000 0.407 184 P HA -0.229 nan 4.420 nan 0.000 0.217 184 P C 0.749 177.991 177.300 -0.098 0.000 1.148 184 P CA 1.532 64.552 63.100 -0.132 0.000 0.834 184 P CB 0.139 31.887 31.700 0.080 0.000 0.783 185 Q N -1.308 118.403 119.800 -0.149 0.000 2.167 185 Q HA -0.082 4.277 4.340 0.032 0.000 0.202 185 Q C 1.061 176.954 176.000 -0.179 0.000 0.970 185 Q CA 0.831 56.533 55.803 -0.167 0.000 0.855 185 Q CB -0.551 28.019 28.738 -0.279 0.000 0.911 185 Q HN 0.331 nan 8.270 nan 0.000 0.438 186 N N 0.456 119.031 118.700 -0.209 0.000 2.362 186 N HA 0.092 4.851 4.740 0.032 0.000 0.204 186 N C -0.562 174.817 175.510 -0.218 0.000 1.166 186 N CA 0.430 53.355 53.050 -0.209 0.000 0.831 186 N CB 0.374 38.728 38.487 -0.221 0.000 1.008 186 N HN 0.202 nan 8.380 nan 0.000 0.472 187 L N 1.533 122.633 121.223 -0.204 0.000 2.335 187 L HA 0.393 4.752 4.340 0.032 0.000 0.268 187 L C -0.013 176.734 176.870 -0.204 0.000 1.037 187 L CA -0.430 54.283 54.840 -0.211 0.000 0.895 187 L CB 0.794 42.719 42.059 -0.223 0.000 1.266 187 L HN -0.180 nan 8.230 nan 0.000 0.439 188 L N 3.441 124.550 121.223 -0.190 0.000 2.452 188 L HA 0.403 4.762 4.340 0.032 0.000 0.267 188 L C -0.151 176.578 176.870 -0.235 0.000 1.188 188 L CA -0.062 54.658 54.840 -0.201 0.000 0.821 188 L CB 0.781 42.725 42.059 -0.192 0.000 1.102 188 L HN 0.446 nan 8.230 nan 0.000 0.470 189 L N 1.458 122.539 121.223 -0.237 0.000 2.445 189 L HA 0.394 4.754 4.340 0.032 0.000 0.262 189 L C -1.076 175.692 176.870 -0.169 0.000 0.974 189 L CA -0.633 54.058 54.840 -0.248 0.000 0.822 189 L CB 2.517 44.392 42.059 -0.305 0.000 1.339 189 L HN 0.527 nan 8.230 nan 0.000 0.409 190 D N 4.001 124.333 120.400 -0.113 0.000 2.392 190 D HA 0.261 4.920 4.640 0.032 0.000 0.228 190 D C -1.796 174.493 176.300 -0.019 0.000 1.074 190 D CA -1.902 52.060 54.000 -0.062 0.000 0.838 190 D CB 2.250 43.027 40.800 -0.038 0.000 1.067 190 D HN 0.188 nan 8.370 nan 0.000 0.511 191 P HA -0.091 nan 4.420 nan 0.000 0.218 191 P C 0.585 177.909 177.300 0.041 0.000 1.149 191 P CA 0.751 63.849 63.100 -0.003 0.000 0.817 191 P CB 0.727 32.406 31.700 -0.034 0.000 0.785 192 D N -0.339 120.081 120.400 0.035 0.000 2.149 192 D HA -0.085 4.574 4.640 0.032 0.000 0.201 192 D C 1.993 178.331 176.300 0.064 0.000 0.972 192 D CA 2.033 56.062 54.000 0.049 0.000 0.835 192 D CB -0.681 40.139 40.800 0.032 0.000 0.966 192 D HN 0.319 nan 8.370 nan 0.000 0.476 193 T N -2.944 111.643 114.554 0.055 0.000 3.040 193 T HA 0.454 4.824 4.350 0.032 0.000 0.250 193 T C 1.221 175.968 174.700 0.079 0.000 1.058 193 T CA 0.722 62.852 62.100 0.050 0.000 0.988 193 T CB 0.359 69.241 68.868 0.023 0.000 0.993 193 T HN 0.127 nan 8.240 nan 0.000 0.519 194 A N 0.151 123.049 122.820 0.131 0.000 2.860 194 A HA -0.083 4.256 4.320 0.032 0.000 0.267 194 A C 0.345 178.038 177.584 0.182 0.000 1.421 194 A CA 0.735 52.917 52.037 0.242 0.000 0.831 194 A CB -2.685 16.482 19.000 0.278 0.000 1.041 194 A HN 0.662 nan 8.150 nan 0.000 0.623 195 V N 0.061 120.015 119.914 0.068 0.000 2.546 195 V HA 0.589 4.729 4.120 0.032 0.000 0.284 195 V C 0.511 176.578 176.094 -0.045 0.000 1.050 195 V CA 0.297 62.605 62.300 0.014 0.000 0.981 195 V CB 1.626 33.438 31.823 -0.019 0.000 0.990 195 V HN 0.670 nan 8.190 nan 0.000 0.474 196 L N 5.478 126.668 121.223 -0.054 0.000 2.346 196 L HA 0.653 5.013 4.340 0.032 0.000 0.276 196 L C -0.509 176.303 176.870 -0.096 0.000 1.006 196 L CA -0.399 54.361 54.840 -0.134 0.000 0.817 196 L CB 1.418 43.388 42.059 -0.149 0.000 1.272 196 L HN 0.569 nan 8.230 nan 0.000 0.421 197 K N 5.239 125.570 120.400 -0.115 0.000 2.471 197 K HA 0.362 4.701 4.320 0.032 0.000 0.252 197 K C -1.343 175.209 176.600 -0.080 0.000 0.938 197 K CA -0.875 55.369 56.287 -0.073 0.000 0.796 197 K CB 2.497 34.958 32.500 -0.065 0.000 1.161 197 K HN 0.430 nan 8.250 nan 0.000 0.425 198 L N 3.665 124.861 121.223 -0.044 0.000 2.439 198 L HA 0.308 4.667 4.340 0.032 0.000 0.269 198 L C -0.302 176.604 176.870 0.061 0.000 1.179 198 L CA 0.262 55.065 54.840 -0.060 0.000 0.828 198 L CB 0.481 42.504 42.059 -0.060 0.000 1.106 198 L HN 0.915 nan 8.230 nan 0.000 0.467 199 C N 1.692 120.990 119.300 -0.003 0.000 3.285 199 C HA 0.741 5.220 4.460 0.032 0.000 0.320 199 C C -0.541 174.461 174.990 0.020 0.000 1.411 199 C CA -0.755 58.318 59.018 0.092 0.000 1.429 199 C CB 1.160 28.899 27.740 -0.003 0.000 1.812 199 C HN 1.004 nan 8.230 nan 0.000 0.454 200 D N -0.283 120.156 120.400 0.065 0.000 4.353 200 D HA -0.147 4.512 4.640 0.032 0.000 0.242 200 D C -0.653 175.487 176.300 -0.266 0.000 1.063 200 D CA 0.508 54.486 54.000 -0.037 0.000 1.224 200 D CB -0.954 39.773 40.800 -0.122 0.000 0.831 200 D HN 0.608 nan 8.370 nan 0.000 0.405 201 F N 0.994 120.860 119.950 -0.140 0.000 2.639 201 F HA 0.366 4.913 4.527 0.033 0.000 0.302 201 F C 2.268 177.961 175.800 -0.178 0.000 1.097 201 F CA 0.168 58.029 58.000 -0.231 0.000 1.294 201 F CB 0.546 39.465 39.000 -0.135 0.000 1.027 201 F HN 0.412 nan 8.300 nan 0.000 0.550 202 G N -0.314 108.470 108.800 -0.027 0.000 2.475 202 G HA2 -0.243 3.737 3.960 0.032 0.000 0.220 202 G HA3 -0.243 3.737 3.960 0.032 0.000 0.220 202 G C 1.703 176.581 174.900 -0.036 0.000 1.125 202 G CA 1.392 46.489 45.100 -0.005 0.000 0.755 202 G HN 0.351 nan 8.290 nan 0.000 0.565 203 S N 0.109 115.737 115.700 -0.120 0.000 2.517 203 S HA 0.512 5.001 4.470 0.032 0.000 0.214 203 S C 1.312 175.846 174.600 -0.110 0.000 0.991 203 S CA 0.079 58.221 58.200 -0.097 0.000 0.906 203 S CB 0.319 63.460 63.200 -0.098 0.000 0.789 203 S HN 0.647 nan 8.310 nan 0.000 0.513 204 A N 2.248 124.964 122.820 -0.174 0.000 2.531 204 A HA 0.464 4.803 4.320 0.032 0.000 0.236 204 A C 0.238 177.830 177.584 0.014 0.000 1.062 204 A CA 0.338 52.329 52.037 -0.075 0.000 0.760 204 A CB 0.108 19.133 19.000 0.041 0.000 0.995 204 A HN 0.365 nan 8.150 nan 0.000 0.501 205 K N 1.183 121.607 120.400 0.041 0.000 2.568 205 K HA 0.310 4.649 4.320 0.032 0.000 0.273 205 K C -0.920 175.708 176.600 0.048 0.000 0.951 205 K CA -0.546 55.763 56.287 0.036 0.000 0.854 205 K CB 1.321 33.834 32.500 0.023 0.000 1.424 205 K HN 0.791 nan 8.250 nan 0.000 0.427 206 Q N 4.504 124.323 119.800 0.032 0.000 2.307 206 Q HA 0.224 4.584 4.340 0.032 0.000 0.259 206 Q C -0.885 175.118 176.000 0.006 0.000 0.998 206 Q CA -0.442 55.380 55.803 0.031 0.000 0.923 206 Q CB 0.537 29.292 28.738 0.027 0.000 1.196 206 Q HN 0.498 nan 8.270 nan 0.000 0.416 207 L N 4.566 125.790 121.223 0.000 0.000 2.319 207 L HA 0.336 4.695 4.340 0.032 0.000 0.280 207 L C -0.476 176.371 176.870 -0.037 0.000 1.099 207 L CA -0.620 54.197 54.840 -0.038 0.000 0.828 207 L CB 0.957 42.990 42.059 -0.044 0.000 1.150 207 L HN 0.413 nan 8.230 nan 0.000 0.442 208 V N 4.093 123.976 119.914 -0.052 0.000 2.495 208 V HA 0.333 4.472 4.120 0.032 0.000 0.298 208 V C 0.392 176.452 176.094 -0.056 0.000 1.031 208 V CA -0.822 61.453 62.300 -0.041 0.000 0.871 208 V CB 1.886 33.690 31.823 -0.032 0.000 0.988 208 V HN 0.726 nan 8.190 nan 0.000 0.432 209 R N 2.739 123.212 120.500 -0.044 0.000 2.502 209 R HA 0.306 4.666 4.340 0.032 0.000 0.292 209 R C 1.241 177.514 176.300 -0.044 0.000 0.998 209 R CA 1.416 57.489 56.100 -0.045 0.000 1.056 209 R CB -0.005 30.277 30.300 -0.030 0.000 0.939 209 R HN 1.201 nan 8.270 nan 0.000 0.411 210 G N 2.942 111.711 108.800 -0.052 0.000 2.195 210 G HA2 -0.270 3.710 3.960 0.032 0.000 0.246 210 G HA3 -0.270 3.710 3.960 0.032 0.000 0.246 210 G C -0.122 174.748 174.900 -0.050 0.000 0.984 210 G CA 0.204 45.278 45.100 -0.044 0.000 0.633 210 G HN 0.631 nan 8.290 nan 0.000 0.525 211 E N 1.713 121.874 120.200 -0.064 0.000 2.266 211 E HA 0.508 4.877 4.350 0.032 0.000 0.277 211 E C -2.093 174.443 176.600 -0.106 0.000 1.018 211 E CA -1.675 54.683 56.400 -0.070 0.000 0.840 211 E CB 1.716 31.377 29.700 -0.065 0.000 1.082 211 E HN 0.244 nan 8.360 nan 0.000 0.395 212 P HA 0.284 nan 4.420 nan 0.000 0.282 212 P C -1.082 176.121 177.300 -0.162 0.000 1.259 212 P CA -0.675 62.349 63.100 -0.127 0.000 0.826 212 P CB 1.025 32.683 31.700 -0.071 0.000 1.064 213 N N -0.366 118.194 118.700 -0.233 0.000 2.264 213 N HA 0.232 4.992 4.740 0.032 0.000 0.288 213 N C -0.755 174.715 175.510 -0.066 0.000 1.094 213 N CA -0.522 52.403 53.050 -0.208 0.000 0.817 213 N CB 2.646 40.890 38.487 -0.404 0.000 1.604 213 N HN 0.250 nan 8.380 nan 0.000 0.473 214 V N 0.372 120.231 119.914 -0.093 0.000 2.673 214 V HA 0.137 4.276 4.120 0.032 0.000 0.303 214 V C 1.161 177.162 176.094 -0.154 0.000 1.046 214 V CA 0.152 62.304 62.300 -0.247 0.000 1.126 214 V CB 0.702 32.067 31.823 -0.762 0.000 0.934 214 V HN 0.799 nan 8.190 nan 0.000 0.487 215 S N 2.906 118.557 115.700 -0.081 0.000 2.583 215 S HA 0.211 4.700 4.470 0.032 0.000 0.239 215 S C 0.361 174.957 174.600 -0.006 0.000 0.966 215 S CA 0.088 58.301 58.200 0.022 0.000 0.973 215 S CB -0.697 62.568 63.200 0.107 0.000 0.794 215 S HN 1.249 nan 8.310 nan 0.000 0.463 216 Y N -0.002 120.318 120.300 0.035 0.000 2.774 216 Y HA 0.626 5.195 4.550 0.032 0.000 0.305 216 Y C 0.454 176.355 175.900 0.001 0.000 1.067 216 Y CA -1.728 56.378 58.100 0.011 0.000 1.304 216 Y CB -0.881 37.593 38.460 0.022 0.000 1.209 216 Y HN 0.263 nan 8.280 nan 0.000 0.543 217 I N -3.655 116.912 120.570 -0.005 0.000 4.181 217 I HA 0.317 4.507 4.170 0.032 0.000 0.331 217 I C 0.712 176.832 176.117 0.005 0.000 1.312 217 I CA -1.180 60.117 61.300 -0.005 0.000 1.146 217 I CB -0.782 37.173 38.000 -0.074 0.000 1.074 217 I HN 0.277 nan 8.210 nan 0.000 0.402 218 C N 0.831 120.126 119.300 -0.008 0.000 2.403 218 C HA 0.690 5.169 4.460 0.032 0.000 0.361 218 C C 1.012 176.041 174.990 0.064 0.000 1.274 218 C CA 0.001 59.037 59.018 0.029 0.000 2.433 218 C CB 0.953 28.709 27.740 0.025 0.000 2.323 218 C HN 0.505 nan 8.230 nan 0.000 0.614 219 S N 0.589 116.351 115.700 0.105 0.000 2.646 219 S HA 0.500 4.990 4.470 0.032 0.000 0.276 219 S C 1.219 175.893 174.600 0.122 0.000 1.222 219 S CA -0.055 58.208 58.200 0.104 0.000 1.014 219 S CB 1.361 64.625 63.200 0.106 0.000 0.991 219 S HN 0.902 nan 8.310 nan 0.000 0.533 220 R N 1.069 121.557 120.500 -0.020 0.000 2.171 220 R HA -0.183 4.177 4.340 0.032 0.000 0.232 220 R C 1.657 177.913 176.300 -0.073 0.000 1.116 220 R CA 2.738 58.767 56.100 -0.117 0.000 0.901 220 R CB -2.251 27.863 30.300 -0.311 0.000 0.850 220 R HN 0.888 nan 8.270 nan 0.000 0.431 221 Y N -1.234 118.932 120.300 -0.222 0.000 2.680 221 Y HA -0.021 4.550 4.550 0.035 0.000 0.303 221 Y C 1.019 176.585 175.900 -0.557 0.000 1.166 221 Y CA 0.193 57.986 58.100 -0.513 0.000 1.344 221 Y CB 0.086 38.089 38.460 -0.763 0.000 1.002 221 Y HN 0.481 nan 8.280 nan 0.000 0.537 222 Y N -0.782 119.683 120.300 0.275 0.000 2.682 222 Y HA 0.268 4.835 4.550 0.027 0.000 0.251 222 Y C 0.265 176.343 175.900 0.297 0.000 1.172 222 Y CA -1.156 57.113 58.100 0.282 0.000 1.186 222 Y CB 0.090 38.652 38.460 0.169 0.000 1.216 222 Y HN -0.166 nan 8.280 nan 0.000 0.540 223 R N 1.182 121.855 120.500 0.287 0.000 2.390 223 R HA 0.627 4.986 4.340 0.032 0.000 0.291 223 R C 0.176 176.443 176.300 -0.055 0.000 1.070 223 R CA -0.362 55.802 56.100 0.107 0.000 1.014 223 R CB 0.854 31.157 30.300 0.004 0.000 1.007 223 R HN 0.168 nan 8.270 nan 0.000 0.466 224 A N 4.378 127.010 122.820 -0.313 0.000 2.371 224 A HA 0.274 4.613 4.320 0.032 0.000 0.257 224 A C -1.649 175.512 177.584 -0.706 0.000 1.089 224 A CA -1.527 49.924 52.037 -0.977 0.000 0.794 224 A CB 0.286 18.919 19.000 -0.612 0.000 1.029 224 A HN 0.501 nan 8.150 nan 0.000 0.488 225 P HA -0.222 nan 4.420 nan 0.000 0.215 225 P C 1.406 178.572 177.300 -0.223 0.000 1.153 225 P CA 1.663 64.455 63.100 -0.513 0.000 0.853 225 P CB 0.054 31.535 31.700 -0.365 0.000 0.788 226 E N 0.450 120.577 120.200 -0.122 0.000 2.114 226 E HA -0.213 4.156 4.350 0.032 0.000 0.199 226 E C 1.957 178.538 176.600 -0.032 0.000 1.008 226 E CA 1.454 57.861 56.400 0.012 0.000 0.810 226 E CB -1.503 28.198 29.700 0.001 0.000 0.739 226 E HN 0.279 nan 8.360 nan 0.000 0.456 227 L N 0.457 121.586 121.223 -0.157 0.000 2.056 227 L HA -0.095 4.264 4.340 0.032 0.000 0.207 227 L C 2.903 179.696 176.870 -0.129 0.000 1.078 227 L CA 0.901 55.644 54.840 -0.162 0.000 0.749 227 L CB -0.367 41.548 42.059 -0.239 0.000 0.901 227 L HN 0.080 nan 8.230 nan 0.000 0.433 228 I N -0.673 119.763 120.570 -0.222 0.000 2.163 228 I HA -0.311 3.878 4.170 0.032 0.000 0.243 228 I C 1.978 177.943 176.117 -0.254 0.000 1.085 228 I CA 1.526 62.664 61.300 -0.269 0.000 1.347 228 I CB -0.249 37.484 38.000 -0.445 0.000 1.044 228 I HN 0.138 nan 8.210 nan 0.000 0.408 229 F N 1.127 120.951 119.950 -0.211 0.000 2.771 229 F HA 0.103 4.650 4.527 0.033 0.000 0.299 229 F C 1.827 177.446 175.800 -0.301 0.000 1.177 229 F CA 0.759 58.512 58.000 -0.411 0.000 1.450 229 F CB -0.942 37.714 39.000 -0.573 0.000 1.114 229 F HN 0.236 nan 8.300 nan 0.000 0.587 230 G N 0.112 108.931 108.800 0.031 0.000 2.160 230 G HA2 -0.151 3.828 3.960 0.032 0.000 0.251 230 G HA3 -0.151 3.828 3.960 0.032 0.000 0.251 230 G C 0.464 175.429 174.900 0.109 0.000 1.008 230 G CA -0.075 45.078 45.100 0.088 0.000 0.724 230 G HN 0.686 nan 8.290 nan 0.000 0.514 231 A N -0.215 122.664 122.820 0.098 0.000 2.445 231 A HA 0.710 5.050 4.320 0.032 0.000 0.242 231 A C 1.400 179.107 177.584 0.205 0.000 1.075 231 A CA 1.378 53.489 52.037 0.123 0.000 0.777 231 A CB 0.390 19.454 19.000 0.106 0.000 1.013 231 A HN 1.661 nan 8.150 nan 0.000 0.493 232 T N -2.104 112.519 114.554 0.115 0.000 3.231 232 T HA 0.232 4.602 4.350 0.032 0.000 0.292 232 T C -0.195 174.398 174.700 -0.179 0.000 1.001 232 T CA 0.404 62.512 62.100 0.013 0.000 0.920 232 T CB -0.113 68.753 68.868 -0.003 0.000 1.140 232 T HN 0.659 nan 8.240 nan 0.000 0.525 233 D N 0.654 120.987 120.400 -0.111 0.000 2.593 233 D HA 0.130 4.789 4.640 0.032 0.000 0.241 233 D C 0.271 176.499 176.300 -0.120 0.000 1.257 233 D CA -0.829 53.084 54.000 -0.145 0.000 0.828 233 D CB -0.935 39.832 40.800 -0.054 0.000 1.049 233 D HN 0.614 nan 8.370 nan 0.000 0.490 234 Y N 0.361 120.648 120.300 -0.021 0.000 2.296 234 Y HA 0.530 5.100 4.550 0.034 0.000 0.343 234 Y C 0.910 176.797 175.900 -0.023 0.000 1.292 234 Y CA -0.740 57.347 58.100 -0.021 0.000 1.490 234 Y CB 0.044 38.488 38.460 -0.025 0.000 1.359 234 Y HN -0.018 nan 8.280 nan 0.000 0.599 235 T N -3.525 111.161 114.554 0.219 0.000 2.724 235 T HA 0.318 4.687 4.350 0.032 0.000 0.274 235 T C 0.661 175.430 174.700 0.115 0.000 0.984 235 T CA -0.449 61.712 62.100 0.102 0.000 1.024 235 T CB 1.009 69.902 68.868 0.042 0.000 1.320 235 T HN 0.586 nan 8.240 nan 0.000 0.555 236 S N 0.594 116.279 115.700 -0.025 0.000 2.500 236 S HA -0.057 4.432 4.470 0.032 0.000 0.239 236 S C 2.071 176.664 174.600 -0.012 0.000 0.989 236 S CA 1.155 59.253 58.200 -0.170 0.000 0.951 236 S CB -0.859 61.938 63.200 -0.671 0.000 0.759 236 S HN 0.820 nan 8.310 nan 0.000 0.523 237 S N 2.119 117.861 115.700 0.070 0.000 2.500 237 S HA -0.101 4.389 4.470 0.032 0.000 0.239 237 S C 1.752 176.467 174.600 0.191 0.000 0.989 237 S CA 0.932 59.223 58.200 0.151 0.000 0.951 237 S CB -0.987 62.296 63.200 0.138 0.000 0.759 237 S HN 0.810 nan 8.310 nan 0.000 0.523 238 I N 0.416 121.071 120.570 0.140 0.000 2.179 238 I HA -0.155 4.035 4.170 0.032 0.000 0.242 238 I C 1.735 177.976 176.117 0.207 0.000 1.088 238 I CA 1.853 63.226 61.300 0.122 0.000 1.357 238 I CB -0.738 37.238 38.000 -0.040 0.000 1.051 238 I HN -0.029 nan 8.210 nan 0.000 0.409 239 D N 1.424 121.949 120.400 0.209 0.000 2.190 239 D HA -0.139 4.521 4.640 0.032 0.000 0.200 239 D C 2.409 178.856 176.300 0.245 0.000 0.992 239 D CA 1.418 55.557 54.000 0.233 0.000 0.854 239 D CB -0.237 40.778 40.800 0.359 0.000 0.936 239 D HN 0.358 nan 8.370 nan 0.000 0.462 240 V N 0.362 120.461 119.914 0.309 0.000 2.323 240 V HA -0.156 3.983 4.120 0.032 0.000 0.244 240 V C 2.192 178.469 176.094 0.305 0.000 1.041 240 V CA 1.146 63.638 62.300 0.319 0.000 1.025 240 V CB -0.556 31.449 31.823 0.303 0.000 0.656 240 V HN 0.390 nan 8.190 nan 0.000 0.451 241 W N 1.354 122.742 121.300 0.147 0.000 2.308 241 W HA -0.254 4.433 4.660 0.046 0.000 0.301 241 W C 2.373 178.992 176.519 0.166 0.000 1.220 241 W CA 2.289 59.721 57.345 0.145 0.000 1.240 241 W CB -0.480 29.051 29.460 0.119 0.000 1.142 241 W HN 0.342 nan 8.180 nan 0.000 0.521 242 S N 0.998 116.923 115.700 0.375 0.000 2.348 242 S HA -0.153 4.337 4.470 0.032 0.000 0.221 242 S C 2.225 176.883 174.600 0.097 0.000 1.033 242 S CA 1.913 60.274 58.200 0.269 0.000 1.010 242 S CB -1.068 62.246 63.200 0.190 0.000 0.891 242 S HN 0.354 nan 8.310 nan 0.000 0.442 243 A N 1.646 124.487 122.820 0.034 0.000 1.892 243 A HA -0.069 4.271 4.320 0.032 0.000 0.218 243 A C 2.357 179.924 177.584 -0.030 0.000 1.188 243 A CA 1.980 53.965 52.037 -0.087 0.000 0.631 243 A CB -1.586 17.297 19.000 -0.195 0.000 0.822 243 A HN 0.545 nan 8.150 nan 0.000 0.447 244 G N -1.318 107.490 108.800 0.013 0.000 2.462 244 G HA2 -0.248 3.731 3.960 0.032 0.000 0.220 244 G HA3 -0.248 3.731 3.960 0.032 0.000 0.220 244 G C 1.506 176.323 174.900 -0.138 0.000 1.121 244 G CA 1.303 46.354 45.100 -0.080 0.000 0.758 244 G HN 0.555 nan 8.290 nan 0.000 0.559 245 C N -0.157 119.082 119.300 -0.103 0.000 2.466 245 C HA 0.036 4.516 4.460 0.032 0.000 0.278 245 C C 3.025 178.061 174.990 0.075 0.000 1.288 245 C CA 0.581 59.587 59.018 -0.019 0.000 1.722 245 C CB -0.802 27.051 27.740 0.188 0.000 2.017 245 C HN 0.308 nan 8.230 nan 0.000 0.488 246 V N 1.134 121.100 119.914 0.087 0.000 2.392 246 V HA -0.205 3.935 4.120 0.032 0.000 0.249 246 V C 2.353 178.459 176.094 0.020 0.000 1.059 246 V CA 1.851 64.179 62.300 0.046 0.000 1.051 246 V CB -0.817 30.965 31.823 -0.068 0.000 0.658 246 V HN 0.494 nan 8.190 nan 0.000 0.455 247 L N 1.159 122.374 121.223 -0.015 0.000 1.976 247 L HA -0.064 4.295 4.340 0.032 0.000 0.209 247 L C 2.529 179.396 176.870 -0.006 0.000 1.071 247 L CA 2.452 57.278 54.840 -0.025 0.000 0.746 247 L CB -1.177 40.839 42.059 -0.072 0.000 0.890 247 L HN 0.205 nan 8.230 nan 0.000 0.432 248 A N -0.873 121.951 122.820 0.008 0.000 1.917 248 A HA -0.318 4.021 4.320 0.032 0.000 0.219 248 A C 2.312 179.936 177.584 0.066 0.000 1.182 248 A CA 2.040 54.151 52.037 0.123 0.000 0.633 248 A CB -0.866 18.151 19.000 0.028 0.000 0.819 248 A HN 0.651 nan 8.150 nan 0.000 0.448 249 E N -0.358 119.852 120.200 0.017 0.000 2.085 249 E HA -0.171 4.198 4.350 0.032 0.000 0.194 249 E C 1.899 178.525 176.600 0.043 0.000 0.994 249 E CA 1.247 57.661 56.400 0.024 0.000 0.801 249 E CB -0.199 29.558 29.700 0.094 0.000 0.743 249 E HN 0.662 nan 8.360 nan 0.000 0.453 250 L N 0.215 121.470 121.223 0.052 0.000 2.109 250 L HA -0.135 4.225 4.340 0.032 0.000 0.207 250 L C 2.365 179.261 176.870 0.044 0.000 1.086 250 L CA 0.593 55.459 54.840 0.045 0.000 0.760 250 L CB -0.195 41.897 42.059 0.055 0.000 0.910 250 L HN 0.242 nan 8.230 nan 0.000 0.437 251 L N -0.896 120.370 121.223 0.072 0.000 2.179 251 L HA -0.154 4.206 4.340 0.032 0.000 0.208 251 L C 2.329 179.293 176.870 0.156 0.000 1.096 251 L CA 0.886 55.791 54.840 0.108 0.000 0.779 251 L CB -0.197 41.940 42.059 0.130 0.000 0.922 251 L HN 0.248 nan 8.230 nan 0.000 0.443 252 L N -0.816 120.483 121.223 0.128 0.000 2.209 252 L HA 0.082 4.442 4.340 0.032 0.000 0.207 252 L C 1.675 178.546 176.870 0.003 0.000 1.094 252 L CA 0.901 55.760 54.840 0.031 0.000 0.790 252 L CB -0.215 41.787 42.059 -0.094 0.000 0.932 252 L HN 0.473 nan 8.230 nan 0.000 0.447 253 G N -0.183 108.624 108.800 0.012 0.000 2.176 253 G HA2 -0.269 3.711 3.960 0.032 0.000 0.253 253 G HA3 -0.269 3.711 3.960 0.032 0.000 0.253 253 G C 0.148 175.039 174.900 -0.014 0.000 0.979 253 G CA 0.496 45.601 45.100 0.008 0.000 0.641 253 G HN 0.485 nan 8.290 nan 0.000 0.530 254 Q N -1.220 118.554 119.800 -0.043 0.000 2.482 254 Q HA 0.647 5.006 4.340 0.032 0.000 0.286 254 Q C -3.335 172.595 176.000 -0.116 0.000 1.007 254 Q CA -2.375 53.387 55.803 -0.068 0.000 0.801 254 Q CB 1.619 30.304 28.738 -0.087 0.000 1.455 254 Q HN 0.070 nan 8.270 nan 0.000 0.398 255 P HA -0.028 nan 4.420 nan 0.000 0.263 255 P C -0.014 177.090 177.300 -0.327 0.000 1.175 255 P CA 0.371 63.317 63.100 -0.258 0.000 0.761 255 P CB 0.545 31.934 31.700 -0.518 0.000 0.794 256 I N 2.359 122.686 120.570 -0.404 0.000 2.333 256 I HA -0.076 4.114 4.170 0.032 0.000 0.246 256 I C 0.209 175.976 176.117 -0.583 0.000 1.106 256 I CA 1.131 62.068 61.300 -0.605 0.000 1.411 256 I CB 0.211 37.675 38.000 -0.894 0.000 1.082 256 I HN 0.133 nan 8.210 nan 0.000 0.420 257 F N 2.947 122.801 119.950 -0.160 0.000 2.532 257 F HA 0.440 4.993 4.527 0.045 0.000 0.313 257 F C -2.085 173.617 175.800 -0.163 0.000 1.301 257 F CA -3.403 54.530 58.000 -0.111 0.000 1.154 257 F CB -0.801 38.206 39.000 0.013 0.000 1.335 257 F HN -0.022 nan 8.300 nan 0.000 0.542 258 P HA 0.537 nan 4.420 nan 0.000 0.277 258 P C 0.143 177.447 177.300 0.006 0.000 1.276 258 P CA -0.010 62.875 63.100 -0.358 0.000 0.788 258 P CB 1.596 33.021 31.700 -0.459 0.000 1.114 259 G N -0.550 108.331 108.800 0.135 0.000 2.326 259 G HA2 0.016 3.996 3.960 0.032 0.000 0.478 259 G HA3 0.016 3.996 3.960 0.032 0.000 0.478 259 G C -0.515 174.498 174.900 0.189 0.000 1.551 259 G CA -0.482 44.699 45.100 0.135 0.000 0.946 259 G HN 0.368 nan 8.290 nan 0.000 0.671 260 D N -0.423 120.047 120.400 0.116 0.000 2.360 260 D HA 0.194 4.853 4.640 0.032 0.000 0.210 260 D C 1.613 177.941 176.300 0.048 0.000 1.047 260 D CA 1.213 55.262 54.000 0.081 0.000 0.854 260 D CB 0.816 41.655 40.800 0.064 0.000 0.936 260 D HN 0.735 nan 8.370 nan 0.000 0.514 261 S N -1.453 114.274 115.700 0.046 0.000 2.638 261 S HA 0.571 5.060 4.470 0.032 0.000 0.302 261 S C 1.401 176.014 174.600 0.021 0.000 1.096 261 S CA -0.284 57.933 58.200 0.028 0.000 0.953 261 S CB 2.085 65.300 63.200 0.026 0.000 1.107 261 S HN -0.026 nan 8.310 nan 0.000 0.503 262 G N 0.971 109.774 108.800 0.004 0.000 2.491 262 G HA2 -0.167 3.812 3.960 0.032 0.000 0.218 262 G HA3 -0.167 3.812 3.960 0.032 0.000 0.218 262 G C 1.251 176.134 174.900 -0.028 0.000 1.180 262 G CA 1.193 46.276 45.100 -0.028 0.000 0.774 262 G HN 0.794 nan 8.290 nan 0.000 0.562 263 V N 1.750 121.665 119.914 0.002 0.000 2.250 263 V HA -0.255 3.885 4.120 0.032 0.000 0.250 263 V C 2.588 178.694 176.094 0.020 0.000 1.060 263 V CA 2.377 64.689 62.300 0.020 0.000 1.030 263 V CB -0.625 31.217 31.823 0.031 0.000 0.643 263 V HN 0.294 nan 8.190 nan 0.000 0.445 264 D N -0.313 120.102 120.400 0.024 0.000 2.097 264 D HA -0.186 4.473 4.640 0.032 0.000 0.195 264 D C 2.363 178.680 176.300 0.029 0.000 0.989 264 D CA 1.472 55.491 54.000 0.031 0.000 0.827 264 D CB -0.390 40.434 40.800 0.041 0.000 0.966 264 D HN 0.574 nan 8.370 nan 0.000 0.456 265 Q N 0.129 119.947 119.800 0.030 0.000 2.061 265 Q HA -0.097 4.262 4.340 0.032 0.000 0.204 265 Q C 2.527 178.509 176.000 -0.031 0.000 0.984 265 Q CA 0.749 56.572 55.803 0.034 0.000 0.846 265 Q CB -0.195 28.566 28.738 0.038 0.000 0.902 265 Q HN 0.288 nan 8.270 nan 0.000 0.421 266 L N -0.011 121.176 121.223 -0.059 0.000 2.079 266 L HA -0.201 4.158 4.340 0.032 0.000 0.210 266 L C 2.246 179.105 176.870 -0.019 0.000 1.081 266 L CA 0.763 55.557 54.840 -0.076 0.000 0.752 266 L CB -0.231 41.789 42.059 -0.065 0.000 0.896 266 L HN 0.139 nan 8.230 nan 0.000 0.433 267 V N -0.800 119.123 119.914 0.015 0.000 2.427 267 V HA -0.207 3.932 4.120 0.032 0.000 0.248 267 V C 2.432 178.533 176.094 0.012 0.000 1.051 267 V CA 1.400 63.718 62.300 0.030 0.000 1.048 267 V CB -0.451 31.393 31.823 0.036 0.000 0.666 267 V HN 0.413 nan 8.190 nan 0.000 0.456 268 E N 0.073 120.283 120.200 0.017 0.000 2.110 268 E HA -0.132 4.237 4.350 0.032 0.000 0.193 268 E C 2.163 178.773 176.600 0.016 0.000 0.988 268 E CA 1.195 57.633 56.400 0.063 0.000 0.804 268 E CB -0.250 29.539 29.700 0.148 0.000 0.745 268 E HN 0.563 nan 8.360 nan 0.000 0.458 269 I N 0.741 121.182 120.570 -0.216 0.000 2.179 269 I HA -0.253 3.936 4.170 0.032 0.000 0.242 269 I C 2.388 178.388 176.117 -0.195 0.000 1.088 269 I CA 0.969 61.950 61.300 -0.532 0.000 1.357 269 I CB -0.223 37.463 38.000 -0.523 0.000 1.051 269 I HN 0.026 nan 8.210 nan 0.000 0.409 270 I N 0.492 121.033 120.570 -0.048 0.000 2.361 270 I HA -0.282 3.907 4.170 0.032 0.000 0.251 270 I C 2.419 178.537 176.117 0.001 0.000 1.133 270 I CA 1.288 62.614 61.300 0.042 0.000 1.413 270 I CB -0.359 37.678 38.000 0.063 0.000 1.073 270 I HN 0.155 nan 8.210 nan 0.000 0.424 271 K N 0.208 120.598 120.400 -0.017 0.000 2.103 271 K HA -0.145 4.194 4.320 0.032 0.000 0.207 271 K C 1.978 178.527 176.600 -0.085 0.000 1.048 271 K CA 1.301 57.568 56.287 -0.033 0.000 0.930 271 K CB 0.006 32.493 32.500 -0.022 0.000 0.716 271 K HN 0.212 nan 8.250 nan 0.000 0.444 272 V N 0.328 120.177 119.914 -0.109 0.000 2.436 272 V HA -0.113 4.027 4.120 0.032 0.000 0.240 272 V C 1.687 177.583 176.094 -0.329 0.000 1.040 272 V CA 0.995 63.137 62.300 -0.263 0.000 1.052 272 V CB -0.138 31.549 31.823 -0.226 0.000 0.707 272 V HN 0.124 nan 8.190 nan 0.000 0.469 273 L N 0.639 121.745 121.223 -0.195 0.000 2.554 273 L HA 0.442 4.802 4.340 0.032 0.000 0.226 273 L C 1.197 178.115 176.870 0.080 0.000 1.137 273 L CA 1.194 55.978 54.840 -0.093 0.000 0.863 273 L CB -1.327 40.589 42.059 -0.239 0.000 0.985 273 L HN 0.504 nan 8.230 nan 0.000 0.451 274 G N -0.931 107.899 108.800 0.050 0.000 2.829 274 G HA2 -0.249 3.731 3.960 0.032 0.000 0.628 274 G HA3 -0.249 3.731 3.960 0.032 0.000 0.628 274 G C -0.052 174.919 174.900 0.120 0.000 1.412 274 G CA -0.455 44.687 45.100 0.071 0.000 0.864 274 G HN 0.027 nan 8.290 nan 0.000 0.544 275 T N 3.913 118.491 114.554 0.040 0.000 2.871 275 T HA 0.420 4.789 4.350 0.032 0.000 0.296 275 T C -1.287 173.322 174.700 -0.152 0.000 0.998 275 T CA 0.545 62.619 62.100 -0.044 0.000 1.162 275 T CB 0.833 69.686 68.868 -0.026 0.000 0.947 275 T HN 0.680 nan 8.240 nan 0.000 0.536 276 P HA 0.144 nan 4.420 nan 0.000 0.271 276 P C 0.373 177.436 177.300 -0.395 0.000 1.218 276 P CA -0.459 62.211 63.100 -0.717 0.000 0.780 276 P CB 0.421 31.342 31.700 -1.299 0.000 0.901 277 T N -1.354 113.041 114.554 -0.266 0.000 2.754 277 T HA 0.382 4.752 4.350 0.032 0.000 0.286 277 T C 1.765 176.375 174.700 -0.149 0.000 0.997 277 T CA 0.179 62.192 62.100 -0.145 0.000 0.982 277 T CB 0.203 69.026 68.868 -0.074 0.000 1.027 277 T HN 0.435 nan 8.240 nan 0.000 0.529 278 R N 0.361 120.813 120.500 -0.079 0.000 2.080 278 R HA 0.026 4.385 4.340 0.032 0.000 0.236 278 R C 2.869 179.128 176.300 -0.068 0.000 1.137 278 R CA 2.795 58.860 56.100 -0.058 0.000 0.943 278 R CB -2.208 28.077 30.300 -0.025 0.000 0.846 278 R HN 1.027 nan 8.270 nan 0.000 0.431 279 E N 1.163 121.332 120.200 -0.052 0.000 2.130 279 E HA -0.296 4.073 4.350 0.032 0.000 0.196 279 E C 2.114 178.680 176.600 -0.055 0.000 0.998 279 E CA 1.650 58.026 56.400 -0.040 0.000 0.806 279 E CB -0.638 29.050 29.700 -0.019 0.000 0.738 279 E HN 0.875 nan 8.360 nan 0.000 0.459 280 Q N -0.808 118.939 119.800 -0.088 0.000 2.079 280 Q HA -0.004 4.356 4.340 0.032 0.000 0.200 280 Q C 2.495 178.399 176.000 -0.159 0.000 0.974 280 Q CA 1.446 57.182 55.803 -0.112 0.000 0.840 280 Q CB -0.212 28.413 28.738 -0.188 0.000 0.898 280 Q HN 0.660 nan 8.270 nan 0.000 0.430 281 I N 0.388 120.829 120.570 -0.214 0.000 2.252 281 I HA -0.302 3.888 4.170 0.032 0.000 0.245 281 I C 2.971 178.981 176.117 -0.178 0.000 1.102 281 I CA 1.418 62.560 61.300 -0.263 0.000 1.385 281 I CB -0.445 37.413 38.000 -0.236 0.000 1.064 281 I HN 0.161 nan 8.210 nan 0.000 0.414 282 R N 0.764 121.201 120.500 -0.104 0.000 2.081 282 R HA -0.160 4.199 4.340 0.032 0.000 0.235 282 R C 2.075 178.345 176.300 -0.051 0.000 1.131 282 R CA 1.945 58.008 56.100 -0.062 0.000 0.960 282 R CB -1.801 28.477 30.300 -0.037 0.000 0.856 282 R HN 0.424 nan 8.270 nan 0.000 0.436 283 E N 0.111 120.285 120.200 -0.044 0.000 2.110 283 E HA -0.120 4.249 4.350 0.032 0.000 0.193 283 E C 2.181 178.772 176.600 -0.015 0.000 0.988 283 E CA 1.595 57.985 56.400 -0.017 0.000 0.804 283 E CB -0.339 29.363 29.700 0.003 0.000 0.745 283 E HN 0.770 nan 8.360 nan 0.000 0.458 284 M N -0.277 119.295 119.600 -0.046 0.000 2.155 284 M HA 0.096 4.595 4.480 0.032 0.000 0.258 284 M C 0.973 177.240 176.300 -0.054 0.000 1.092 284 M CA 0.901 56.180 55.300 -0.035 0.000 1.153 284 M CB 0.378 32.953 32.600 -0.041 0.000 1.316 284 M HN 0.067 nan 8.290 nan 0.000 0.431 285 N N -0.597 118.017 118.700 -0.142 0.000 2.571 285 N HA 0.213 4.972 4.740 0.032 0.000 0.286 285 N C -2.551 172.919 175.510 -0.065 0.000 1.138 285 N CA -1.417 51.567 53.050 -0.110 0.000 0.859 285 N CB 1.537 39.897 38.487 -0.211 0.000 1.414 285 N HN -0.223 nan 8.380 nan 0.000 0.529 286 P HA -0.092 nan 4.420 nan 0.000 0.216 286 P C 1.237 178.569 177.300 0.054 0.000 1.153 286 P CA 1.958 65.066 63.100 0.013 0.000 0.858 286 P CB 0.075 31.783 31.700 0.013 0.000 0.789 287 N N -1.704 117.063 118.700 0.112 0.000 2.364 287 N HA -0.204 4.556 4.740 0.032 0.000 0.183 287 N C 1.456 177.030 175.510 0.106 0.000 1.022 287 N CA 1.121 54.241 53.050 0.117 0.000 0.883 287 N CB -1.768 36.808 38.487 0.148 0.000 0.965 287 N HN 0.310 nan 8.380 nan 0.000 0.438 288 Y N 0.290 120.544 120.300 -0.076 0.000 2.457 288 Y HA 0.305 4.875 4.550 0.033 0.000 0.263 288 Y C 2.066 177.924 175.900 -0.070 0.000 1.164 288 Y CA 0.052 58.100 58.100 -0.086 0.000 1.274 288 Y CB -0.034 38.328 38.460 -0.164 0.000 1.097 288 Y HN 0.483 nan 8.280 nan 0.000 0.523 292 K N 0.594 120.781 120.400 -0.355 0.000 2.109 292 K HA 0.981 5.321 4.320 0.032 0.000 0.243 292 K C -1.203 175.120 176.600 -0.462 0.000 1.006 292 K CA -0.192 55.953 56.287 -0.236 0.000 0.917 292 K CB 1.371 33.826 32.500 -0.074 0.000 1.081 292 K HN 1.368 nan 8.250 nan 0.000 0.468 293 F N -0.476 119.489 119.950 0.026 0.000 2.613 293 F HA 0.510 5.057 4.527 0.034 0.000 0.314 293 F C -1.936 173.877 175.800 0.022 0.000 1.075 293 F CA -2.211 55.811 58.000 0.035 0.000 0.945 293 F CB 1.891 40.915 39.000 0.040 0.000 1.310 293 F HN 0.363 nan 8.300 nan 0.000 0.467 294 P HA 0.238 nan 4.420 nan 0.000 0.267 294 P C -0.590 176.776 177.300 0.109 0.000 1.209 294 P CA -0.166 63.009 63.100 0.125 0.000 0.763 294 P CB 0.343 32.104 31.700 0.102 0.000 0.816 295 Q N 3.893 123.738 119.800 0.075 0.000 2.815 295 Q HA 0.231 4.590 4.340 0.032 0.000 0.235 295 Q C 0.008 176.031 176.000 0.039 0.000 1.354 295 Q CA -0.068 55.767 55.803 0.054 0.000 0.953 295 Q CB -0.800 27.963 28.738 0.042 0.000 1.613 295 Q HN 0.348 nan 8.270 nan 0.000 0.572 296 I N 1.349 121.942 120.570 0.038 0.000 2.359 296 I HA 0.539 4.729 4.170 0.032 0.000 0.294 296 I C 0.787 176.915 176.117 0.017 0.000 0.987 296 I CA -1.522 59.793 61.300 0.025 0.000 1.225 296 I CB 0.613 38.628 38.000 0.024 0.000 1.366 296 I HN 0.559 nan 8.210 nan 0.000 0.466 297 K N 3.926 124.331 120.400 0.009 0.000 2.202 297 K HA 0.750 5.090 4.320 0.032 0.000 0.264 297 K C 0.218 176.812 176.600 -0.011 0.000 1.010 297 K CA -0.242 56.048 56.287 0.005 0.000 0.940 297 K CB 0.399 32.901 32.500 0.004 0.000 0.983 297 K HN 0.875 nan 8.250 nan 0.000 0.475 298 A N 0.900 123.711 122.820 -0.014 0.000 2.409 298 A HA 0.397 4.737 4.320 0.032 0.000 0.267 298 A C 0.048 177.584 177.584 -0.081 0.000 1.127 298 A CA -0.140 51.863 52.037 -0.056 0.000 0.795 298 A CB -0.508 18.468 19.000 -0.040 0.000 1.061 298 A HN 0.913 nan 8.150 nan 0.000 0.502 299 H N 4.831 123.822 119.070 -0.131 0.000 2.934 299 H HA 0.353 4.928 4.556 0.032 0.000 0.273 299 H C -2.141 173.090 175.328 -0.162 0.000 1.121 299 H CA -1.653 54.321 56.048 -0.123 0.000 1.451 299 H CB 0.172 29.857 29.762 -0.129 0.000 1.469 299 H HN 0.782 nan 8.280 nan 0.000 0.476 300 P HA -0.105 nan 4.420 nan 0.000 0.264 300 P C 0.537 177.855 177.300 0.030 0.000 1.183 300 P CA 0.162 63.257 63.100 -0.009 0.000 0.763 300 P CB 0.561 32.293 31.700 0.053 0.000 0.807 301 W N 2.224 123.565 121.300 0.068 0.000 2.292 301 W HA -0.246 4.425 4.660 0.019 0.000 0.304 301 W C 2.826 179.443 176.519 0.163 0.000 1.228 301 W CA 2.564 59.981 57.345 0.121 0.000 1.241 301 W CB -1.879 27.644 29.460 0.106 0.000 1.142 301 W HN 0.444 nan 8.180 nan 0.000 0.520 302 T N 0.243 114.985 114.554 0.314 0.000 2.759 302 T HA -0.205 4.164 4.350 0.032 0.000 0.269 302 T C 1.707 176.511 174.700 0.173 0.000 1.042 302 T CA 2.972 65.201 62.100 0.215 0.000 1.140 302 T CB -0.767 68.180 68.868 0.130 0.000 0.864 302 T HN 0.198 nan 8.240 nan 0.000 0.455 303 K N 0.841 121.307 120.400 0.111 0.000 2.486 303 K HA 0.477 4.816 4.320 0.032 0.000 0.194 303 K C 2.374 178.978 176.600 0.007 0.000 1.033 303 K CA 0.923 57.238 56.287 0.047 0.000 1.004 303 K CB -0.651 31.855 32.500 0.011 0.000 0.798 303 K HN 0.431 nan 8.250 nan 0.000 0.495 304 V N 0.072 119.995 119.914 0.015 0.000 2.488 304 V HA 0.159 4.298 4.120 0.032 0.000 0.246 304 V C 0.762 176.674 176.094 -0.303 0.000 1.046 304 V CA 0.530 62.727 62.300 -0.172 0.000 1.053 304 V CB -0.488 31.179 31.823 -0.260 0.000 0.679 304 V HN 0.523 nan 8.190 nan 0.000 0.458 305 F N -0.375 119.594 119.950 0.031 0.000 2.450 305 F HA 0.662 5.194 4.527 0.008 0.000 0.328 305 F C 0.927 176.729 175.800 0.004 0.000 1.068 305 F CA -0.833 57.175 58.000 0.013 0.000 1.007 305 F CB 0.335 39.344 39.000 0.016 0.000 1.251 305 F HN -0.041 nan 8.300 nan 0.000 0.492 306 R N 2.133 122.748 120.500 0.191 0.000 2.698 306 R HA 0.145 4.504 4.340 0.032 0.000 0.266 306 R C -2.044 174.317 176.300 0.101 0.000 1.026 306 R CA -1.019 55.142 56.100 0.103 0.000 1.102 306 R CB -1.548 28.799 30.300 0.079 0.000 0.978 306 R HN 0.546 nan 8.270 nan 0.000 0.436 307 P HA -0.201 nan 4.420 nan 0.000 0.215 307 P C 0.172 177.499 177.300 0.046 0.000 1.153 307 P CA 1.227 64.360 63.100 0.055 0.000 0.853 307 P CB 0.156 31.878 31.700 0.037 0.000 0.788 308 R N -0.230 120.294 120.500 0.040 0.000 2.547 308 R HA 0.174 4.534 4.340 0.032 0.000 0.258 308 R C 0.195 176.511 176.300 0.026 0.000 1.115 308 R CA 0.070 56.187 56.100 0.029 0.000 1.152 308 R CB -0.472 29.843 30.300 0.025 0.000 1.221 308 R HN 0.171 nan 8.270 nan 0.000 0.539 309 T N 2.805 117.377 114.554 0.031 0.000 2.907 309 T HA 0.165 4.535 4.350 0.032 0.000 0.298 309 T C -2.244 172.439 174.700 -0.028 0.000 1.017 309 T CA -1.065 61.035 62.100 -0.001 0.000 1.118 309 T CB 1.218 70.082 68.868 -0.006 0.000 0.948 309 T HN -0.002 nan 8.240 nan 0.000 0.531 310 P HA 0.209 nan 4.420 nan 0.000 0.276 310 P C -1.795 175.461 177.300 -0.073 0.000 1.235 310 P CA -1.586 61.504 63.100 -0.017 0.000 0.772 310 P CB 0.422 32.159 31.700 0.062 0.000 0.871 311 P HA -0.154 nan 4.420 nan 0.000 0.222 311 P C 0.659 177.907 177.300 -0.087 0.000 1.147 311 P CA 1.365 64.423 63.100 -0.069 0.000 0.790 311 P CB 0.264 31.947 31.700 -0.027 0.000 0.780 312 E N 0.596 120.779 120.200 -0.027 0.000 2.107 312 E HA -0.040 4.330 4.350 0.032 0.000 0.191 312 E C 2.299 178.795 176.600 -0.173 0.000 0.982 312 E CA 1.163 57.583 56.400 0.033 0.000 0.809 312 E CB -1.206 28.589 29.700 0.157 0.000 0.756 312 E HN 0.153 nan 8.360 nan 0.000 0.459 313 A N 1.217 123.824 122.820 -0.356 0.000 1.892 313 A HA -0.218 4.121 4.320 0.032 0.000 0.218 313 A C 2.290 179.410 177.584 -0.773 0.000 1.188 313 A CA 1.564 53.036 52.037 -0.941 0.000 0.631 313 A CB -0.828 17.710 19.000 -0.771 0.000 0.822 313 A HN 0.212 nan 8.150 nan 0.000 0.447 314 I N -0.347 119.855 120.570 -0.613 0.000 2.179 314 I HA -0.279 3.911 4.170 0.032 0.000 0.242 314 I C 3.005 178.810 176.117 -0.519 0.000 1.088 314 I CA 1.037 61.975 61.300 -0.604 0.000 1.357 314 I CB -0.403 37.385 38.000 -0.354 0.000 1.051 314 I HN 0.365 nan 8.210 nan 0.000 0.409 315 A N 0.755 123.370 122.820 -0.342 0.000 1.892 315 A HA -0.262 4.078 4.320 0.032 0.000 0.218 315 A C 2.258 179.610 177.584 -0.387 0.000 1.188 315 A CA 1.926 53.815 52.037 -0.246 0.000 0.631 315 A CB -0.932 18.049 19.000 -0.032 0.000 0.822 315 A HN 0.393 nan 8.150 nan 0.000 0.447 316 L N -0.169 120.720 121.223 -0.557 0.000 1.994 316 L HA -0.164 4.195 4.340 0.032 0.000 0.208 316 L C 2.562 179.082 176.870 -0.583 0.000 1.071 316 L CA 2.083 56.456 54.840 -0.777 0.000 0.745 316 L CB -1.292 40.245 42.059 -0.869 0.000 0.892 316 L HN 0.492 nan 8.230 nan 0.000 0.431 317 C N -0.147 118.780 119.300 -0.622 0.000 2.349 317 C HA -0.258 4.221 4.460 0.032 0.000 0.274 317 C C 3.198 177.727 174.990 -0.769 0.000 1.178 317 C CA 1.697 60.335 59.018 -0.633 0.000 1.769 317 C CB -1.372 25.948 27.740 -0.700 0.000 2.047 317 C HN 0.831 nan 8.230 nan 0.000 0.448 318 S N 0.453 115.513 115.700 -1.068 0.000 2.419 318 S HA -0.164 4.325 4.470 0.032 0.000 0.235 318 S C 1.689 176.062 174.600 -0.378 0.000 1.019 318 S CA 1.203 58.796 58.200 -1.012 0.000 0.982 318 S CB -0.400 62.213 63.200 -0.978 0.000 0.789 318 S HN 0.601 nan 8.310 nan 0.000 0.490 319 R N 0.520 120.827 120.500 -0.322 0.000 2.254 319 R HA 0.391 4.751 4.340 0.032 0.000 0.195 319 R C 2.023 178.253 176.300 -0.117 0.000 0.957 319 R CA 0.237 56.239 56.100 -0.162 0.000 1.024 319 R CB -0.637 29.571 30.300 -0.153 0.000 0.952 319 R HN 0.453 nan 8.270 nan 0.000 0.484 320 L N 0.264 121.382 121.223 -0.176 0.000 2.102 320 L HA 0.082 4.442 4.340 0.032 0.000 0.202 320 L C 0.900 177.731 176.870 -0.064 0.000 1.076 320 L CA 0.708 55.494 54.840 -0.090 0.000 0.761 320 L CB -0.052 41.948 42.059 -0.099 0.000 0.921 320 L HN -0.031 nan 8.230 nan 0.000 0.444 321 L N 1.427 122.541 121.223 -0.182 0.000 2.422 321 L HA 0.212 4.572 4.340 0.032 0.000 0.256 321 L C -0.339 176.580 176.870 0.082 0.000 1.202 321 L CA -0.090 54.569 54.840 -0.303 0.000 1.119 321 L CB -0.007 41.836 42.059 -0.361 0.000 1.383 321 L HN 0.117 nan 8.230 nan 0.000 0.411 322 E N 0.429 120.812 120.200 0.304 0.000 2.195 322 E HA 0.160 4.529 4.350 0.032 0.000 0.271 322 E C -0.043 176.789 176.600 0.387 0.000 0.923 322 E CA -0.669 55.904 56.400 0.288 0.000 0.790 322 E CB 1.991 31.817 29.700 0.210 0.000 1.155 322 E HN 0.214 nan 8.360 nan 0.000 0.402 323 Y N 1.375 121.852 120.300 0.295 0.000 2.053 323 Y HA -0.179 4.393 4.550 0.037 0.000 0.277 323 Y C 1.388 177.340 175.900 0.087 0.000 1.159 323 Y CA 1.296 59.481 58.100 0.141 0.000 1.125 323 Y CB -0.484 38.019 38.460 0.072 0.000 0.969 323 Y HN 0.271 nan 8.280 nan 0.000 0.492 324 T N 3.008 117.721 114.554 0.266 0.000 2.769 324 T HA 0.047 4.417 4.350 0.032 0.000 0.293 324 T C -1.721 173.066 174.700 0.144 0.000 0.931 324 T CA -0.961 61.233 62.100 0.157 0.000 1.139 324 T CB 1.032 69.973 68.868 0.121 0.000 0.881 324 T HN 0.066 nan 8.240 nan 0.000 0.532 325 P HA -0.111 nan 4.420 nan 0.000 0.217 325 P C 1.887 179.250 177.300 0.106 0.000 1.150 325 P CA 0.956 64.127 63.100 0.118 0.000 0.832 325 P CB -0.066 31.688 31.700 0.090 0.000 0.787 326 T N -3.632 110.972 114.554 0.082 0.000 3.072 326 T HA 0.067 4.437 4.350 0.032 0.000 0.266 326 T C 1.641 176.383 174.700 0.070 0.000 1.127 326 T CA 0.878 63.018 62.100 0.067 0.000 1.107 326 T CB -0.831 68.067 68.868 0.050 0.000 0.910 326 T HN -0.013 nan 8.240 nan 0.000 0.513 327 A N 0.903 123.775 122.820 0.086 0.000 2.251 327 A HA 0.334 4.674 4.320 0.032 0.000 0.209 327 A C 1.236 178.871 177.584 0.083 0.000 1.187 327 A CA -0.432 51.655 52.037 0.082 0.000 0.823 327 A CB -0.232 18.825 19.000 0.095 0.000 0.846 327 A HN 0.498 nan 8.150 nan 0.000 0.486 328 R N -0.056 120.505 120.500 0.101 0.000 2.410 328 R HA 0.480 4.839 4.340 0.032 0.000 0.288 328 R C -0.419 175.919 176.300 0.063 0.000 1.051 328 R CA -0.545 55.614 56.100 0.098 0.000 1.021 328 R CB 0.712 31.106 30.300 0.156 0.000 1.032 328 R HN 0.323 nan 8.270 nan 0.000 0.481 329 L N 1.676 122.911 121.223 0.020 0.000 2.516 329 L HA -0.016 4.343 4.340 0.032 0.000 0.288 329 L C 1.212 178.090 176.870 0.013 0.000 1.246 329 L CA 0.338 55.172 54.840 -0.011 0.000 0.844 329 L CB -0.052 41.955 42.059 -0.086 0.000 1.106 329 L HN 0.753 nan 8.230 nan 0.000 0.509 330 T N -1.451 113.109 114.554 0.010 0.000 2.874 330 T HA 0.264 4.634 4.350 0.032 0.000 0.281 330 T C -1.893 172.795 174.700 -0.020 0.000 0.994 330 T CA -1.799 60.327 62.100 0.044 0.000 1.015 330 T CB 1.458 70.357 68.868 0.051 0.000 1.028 330 T HN 0.351 nan 8.240 nan 0.000 0.523 331 P HA -0.005 nan 4.420 nan 0.000 0.218 331 P C 1.497 178.742 177.300 -0.091 0.000 1.149 331 P CA 0.293 63.382 63.100 -0.018 0.000 0.817 331 P CB 0.002 31.746 31.700 0.073 0.000 0.785 332 L N -0.085 121.116 121.223 -0.036 0.000 2.072 332 L HA -0.069 4.291 4.340 0.032 0.000 0.205 332 L C 2.109 178.944 176.870 -0.057 0.000 1.079 332 L CA 1.804 56.619 54.840 -0.043 0.000 0.752 332 L CB -1.151 40.887 42.059 -0.036 0.000 0.906 332 L HN -0.095 nan 8.230 nan 0.000 0.436 333 E N -0.829 119.340 120.200 -0.052 0.000 2.209 333 E HA -0.219 4.150 4.350 0.032 0.000 0.196 333 E C 2.118 178.703 176.600 -0.025 0.000 0.993 333 E CA 0.932 57.315 56.400 -0.028 0.000 0.819 333 E CB -0.170 29.519 29.700 -0.019 0.000 0.745 333 E HN 0.606 nan 8.360 nan 0.000 0.477 334 A N 0.675 123.399 122.820 -0.160 0.000 1.854 334 A HA -0.171 4.169 4.320 0.032 0.000 0.214 334 A C 2.414 180.034 177.584 0.060 0.000 1.192 334 A CA 1.091 52.965 52.037 -0.271 0.000 0.611 334 A CB -0.855 17.466 19.000 -1.131 0.000 0.832 334 A HN 0.387 nan 8.150 nan 0.000 0.442 335 C N -0.509 118.762 119.300 -0.048 0.000 2.396 335 C HA -0.044 4.435 4.460 0.032 0.000 0.277 335 C C 2.893 178.091 174.990 0.346 0.000 1.231 335 C CA 0.935 59.976 59.018 0.038 0.000 1.775 335 C CB -1.479 26.185 27.740 -0.126 0.000 2.036 335 C HN 0.660 nan 8.230 nan 0.000 0.484 336 A N -1.288 121.669 122.820 0.227 0.000 2.278 336 A HA 0.067 4.407 4.320 0.032 0.000 0.212 336 A C 0.803 178.518 177.584 0.218 0.000 1.213 336 A CA 0.115 52.276 52.037 0.207 0.000 0.840 336 A CB -0.733 18.317 19.000 0.083 0.000 0.866 336 A HN 0.791 nan 8.150 nan 0.000 0.489 337 H N 0.309 119.521 119.070 0.236 0.000 2.615 337 H HA 0.170 4.744 4.556 0.029 0.000 0.363 337 H C 1.109 176.521 175.328 0.140 0.000 1.148 337 H CA 0.633 56.765 56.048 0.140 0.000 1.401 337 H CB 1.223 31.039 29.762 0.090 0.000 1.461 337 H HN 0.290 nan 8.280 nan 0.000 0.588 338 S N 4.169 119.630 115.700 -0.398 0.000 2.380 338 S HA -0.249 4.241 4.470 0.032 0.000 0.229 338 S C 1.899 176.506 174.600 0.012 0.000 1.043 338 S CA 1.437 59.538 58.200 -0.166 0.000 1.038 338 S CB -0.529 62.516 63.200 -0.258 0.000 0.872 338 S HN 0.696 nan 8.310 nan 0.000 0.456 339 F N 2.098 122.028 119.950 -0.032 0.000 2.141 339 F HA -0.182 4.344 4.527 -0.001 0.000 0.300 339 F C 1.218 176.848 175.800 -0.283 0.000 1.079 339 F CA 1.083 58.946 58.000 -0.229 0.000 1.264 339 F CB -0.539 38.202 39.000 -0.432 0.000 1.011 339 F HN 0.142 nan 8.300 nan 0.000 0.487 340 F N 0.274 120.261 119.950 0.061 0.000 2.692 340 F HA 0.097 4.651 4.527 0.044 0.000 0.303 340 F C 1.744 177.512 175.800 -0.054 0.000 1.114 340 F CA -0.180 57.792 58.000 -0.046 0.000 1.361 340 F CB -0.936 38.185 39.000 0.202 0.000 1.063 340 F HN -0.099 nan 8.300 nan 0.000 0.550 341 D N 0.595 121.032 120.400 0.063 0.000 2.123 341 D HA -0.233 4.426 4.640 0.032 0.000 0.196 341 D C 2.167 178.472 176.300 0.008 0.000 0.992 341 D CA 1.271 55.296 54.000 0.042 0.000 0.833 341 D CB -0.309 40.492 40.800 0.003 0.000 0.954 341 D HN 0.412 nan 8.370 nan 0.000 0.455 342 E N 0.375 120.539 120.200 -0.058 0.000 2.171 342 E HA -0.179 4.190 4.350 0.032 0.000 0.197 342 E C 2.050 178.623 176.600 -0.045 0.000 0.997 342 E CA 0.647 57.005 56.400 -0.071 0.000 0.810 342 E CB -0.112 29.509 29.700 -0.132 0.000 0.738 342 E HN 0.277 nan 8.360 nan 0.000 0.467 343 L N -0.130 121.066 121.223 -0.045 0.000 2.201 343 L HA -0.084 4.275 4.340 0.032 0.000 0.212 343 L C 2.434 179.385 176.870 0.135 0.000 1.105 343 L CA 0.884 55.687 54.840 -0.062 0.000 0.775 343 L CB -0.233 41.670 42.059 -0.259 0.000 0.913 343 L HN 0.044 nan 8.230 nan 0.000 0.440 344 R N -0.422 120.193 120.500 0.192 0.000 2.313 344 R HA 0.001 4.361 4.340 0.032 0.000 0.199 344 R C 0.370 176.786 176.300 0.194 0.000 0.958 344 R CA -0.132 56.128 56.100 0.267 0.000 1.047 344 R CB -0.144 30.248 30.300 0.153 0.000 0.955 344 R HN 0.206 nan 8.270 nan 0.000 0.481 345 D N 1.533 121.998 120.400 0.109 0.000 2.390 345 D HA 0.006 4.666 4.640 0.032 0.000 0.249 345 D C -1.479 174.812 176.300 -0.014 0.000 1.144 345 D CA -1.887 52.136 54.000 0.038 0.000 0.880 345 D CB 1.493 42.286 40.800 -0.012 0.000 1.182 345 D HN -0.038 nan 8.370 nan 0.000 0.451 346 P HA -0.040 nan 4.420 nan 0.000 0.230 346 P C 0.307 177.428 177.300 -0.299 0.000 1.158 346 P CA 0.537 63.314 63.100 -0.539 0.000 0.769 346 P CB 0.427 31.830 31.700 -0.495 0.000 0.807 347 N N -0.477 118.129 118.700 -0.156 0.000 2.280 347 N HA 0.027 4.787 4.740 0.032 0.000 0.192 347 N C 0.375 175.835 175.510 -0.084 0.000 1.109 347 N CA -0.112 52.873 53.050 -0.109 0.000 0.855 347 N CB 0.471 38.908 38.487 -0.082 0.000 0.974 347 N HN 0.048 nan 8.380 nan 0.000 0.482 348 V N 1.986 121.854 119.914 -0.075 0.000 2.599 348 V HA 0.006 4.146 4.120 0.032 0.000 0.300 348 V C -0.069 175.984 176.094 -0.068 0.000 1.034 348 V CA 0.481 62.739 62.300 -0.069 0.000 1.115 348 V CB 0.261 32.051 31.823 -0.056 0.000 0.934 348 V HN 0.065 nan 8.190 nan 0.000 0.485 349 K N 5.563 125.917 120.400 -0.078 0.000 2.466 349 K HA 0.540 4.880 4.320 0.032 0.000 0.260 349 K C -1.022 175.520 176.600 -0.096 0.000 1.011 349 K CA -0.855 55.390 56.287 -0.070 0.000 0.871 349 K CB 2.122 34.590 32.500 -0.054 0.000 1.404 349 K HN 0.558 nan 8.250 nan 0.000 0.450 350 L N 1.894 123.070 121.223 -0.078 0.000 2.436 350 L HA 0.151 4.510 4.340 0.032 0.000 0.265 350 L C -1.360 175.464 176.870 -0.077 0.000 1.168 350 L CA -1.639 53.142 54.840 -0.098 0.000 0.815 350 L CB 0.208 42.254 42.059 -0.022 0.000 1.109 350 L HN 0.334 nan 8.230 nan 0.000 0.462 351 P HA -0.134 nan 4.420 nan 0.000 0.221 351 P C 0.614 177.922 177.300 0.014 0.000 1.145 351 P CA 0.994 64.069 63.100 -0.042 0.000 0.795 351 P CB -0.057 31.631 31.700 -0.019 0.000 0.775 352 N N -1.021 117.704 118.700 0.040 0.000 2.370 352 N HA 0.071 4.830 4.740 0.032 0.000 0.198 352 N C 1.219 176.741 175.510 0.021 0.000 1.156 352 N CA 0.653 53.729 53.050 0.043 0.000 0.839 352 N CB -0.935 37.592 38.487 0.067 0.000 0.989 352 N HN 0.173 nan 8.380 nan 0.000 0.468 353 G N -0.250 108.552 108.800 0.004 0.000 2.225 353 G HA2 -0.321 3.658 3.960 0.032 0.000 0.254 353 G HA3 -0.321 3.658 3.960 0.032 0.000 0.254 353 G C 0.170 175.067 174.900 -0.005 0.000 0.988 353 G CA 0.158 45.255 45.100 -0.004 0.000 0.625 353 G HN 0.526 nan 8.290 nan 0.000 0.527 354 R N 0.724 121.225 120.500 0.002 0.000 2.583 354 R HA 0.487 4.846 4.340 0.032 0.000 0.268 354 R C -0.231 176.064 176.300 -0.008 0.000 1.101 354 R CA -0.644 55.457 56.100 0.002 0.000 1.180 354 R CB 0.473 30.781 30.300 0.014 0.000 1.128 354 R HN 0.162 nan 8.270 nan 0.000 0.568 355 D N 0.958 121.354 120.400 -0.007 0.000 2.362 355 D HA -0.004 4.656 4.640 0.032 0.000 0.242 355 D C 0.152 176.443 176.300 -0.016 0.000 1.132 355 D CA 0.236 54.229 54.000 -0.011 0.000 0.907 355 D CB 1.049 41.847 40.800 -0.002 0.000 1.195 355 D HN 0.504 nan 8.370 nan 0.000 0.429 356 T N -0.093 114.443 114.554 -0.029 0.000 2.937 356 T HA 0.206 4.575 4.350 0.032 0.000 0.316 356 T C -2.036 172.634 174.700 -0.049 0.000 1.079 356 T CA -1.137 60.933 62.100 -0.050 0.000 1.131 356 T CB 0.767 69.583 68.868 -0.086 0.000 1.000 356 T HN 0.158 nan 8.240 nan 0.000 0.549 357 P HA 0.364 nan 4.420 nan 0.000 0.279 357 P C -0.357 176.871 177.300 -0.120 0.000 1.282 357 P CA -0.682 62.379 63.100 -0.064 0.000 0.788 357 P CB 0.097 31.771 31.700 -0.044 0.000 1.139 358 A N 0.700 123.452 122.820 -0.115 0.000 2.583 358 A HA 0.031 4.371 4.320 0.032 0.000 0.249 358 A C 0.916 178.341 177.584 -0.266 0.000 1.035 358 A CA 0.560 52.500 52.037 -0.162 0.000 0.777 358 A CB -1.150 17.760 19.000 -0.150 0.000 0.942 358 A HN 0.565 nan 8.150 nan 0.000 0.516 359 L N 1.264 122.212 121.223 -0.458 0.000 3.128 359 L HA 0.255 4.615 4.340 0.032 0.000 0.277 359 L C 0.284 176.745 176.870 -0.681 0.000 1.171 359 L CA 0.222 54.649 54.840 -0.689 0.000 1.008 359 L CB 0.347 41.634 42.059 -1.286 0.000 1.442 359 L HN 0.760 nan 8.230 nan 0.000 0.584 360 F N -0.971 118.892 119.950 -0.145 0.000 2.880 360 F HA 0.164 4.710 4.527 0.032 0.000 0.346 360 F C 1.109 176.845 175.800 -0.108 0.000 1.054 360 F CA -0.870 57.093 58.000 -0.061 0.000 1.151 360 F CB 0.002 39.015 39.000 0.023 0.000 1.066 360 F HN 0.040 nan 8.300 nan 0.000 0.566 361 N N 1.606 120.256 118.700 -0.082 0.000 3.167 361 N HA -0.056 4.703 4.740 0.032 0.000 0.318 361 N C -0.510 174.932 175.510 -0.112 0.000 1.268 361 N CA 0.082 53.096 53.050 -0.061 0.000 1.197 361 N CB -1.273 37.156 38.487 -0.097 0.000 1.464 361 N HN -0.012 nan 8.380 nan 0.000 0.555 362 F N 0.774 120.770 119.950 0.078 0.000 2.506 362 F HA 0.161 4.706 4.527 0.030 0.000 0.351 362 F C 1.806 177.645 175.800 0.064 0.000 1.136 362 F CA -0.185 57.861 58.000 0.078 0.000 1.298 362 F CB 0.593 39.650 39.000 0.095 0.000 1.145 362 F HN 0.145 nan 8.300 nan 0.000 0.593 363 T N -2.270 112.456 114.554 0.288 0.000 2.937 363 T HA 0.259 4.628 4.350 0.032 0.000 0.283 363 T C 0.978 175.781 174.700 0.173 0.000 1.012 363 T CA -0.602 61.616 62.100 0.196 0.000 0.997 363 T CB 1.257 70.236 68.868 0.184 0.000 1.136 363 T HN 0.519 nan 8.240 nan 0.000 0.551 364 T N 0.266 114.885 114.554 0.108 0.000 2.788 364 T HA -0.131 4.239 4.350 0.032 0.000 0.268 364 T C 1.963 176.686 174.700 0.038 0.000 1.044 364 T CA 1.705 63.841 62.100 0.060 0.000 1.139 364 T CB -0.391 68.499 68.868 0.036 0.000 0.867 364 T HN 0.709 nan 8.240 nan 0.000 0.454 365 Q N 1.356 121.183 119.800 0.044 0.000 1.993 365 Q HA -0.123 4.237 4.340 0.032 0.000 0.202 365 Q C 2.202 178.199 176.000 -0.005 0.000 0.984 365 Q CA 1.756 57.531 55.803 -0.046 0.000 0.837 365 Q CB -0.256 28.433 28.738 -0.082 0.000 0.902 365 Q HN 0.551 nan 8.270 nan 0.000 0.423 366 E N -0.378 119.923 120.200 0.169 0.000 2.147 366 E HA -0.214 4.155 4.350 0.032 0.000 0.199 366 E C 1.731 178.408 176.600 0.127 0.000 1.005 366 E CA 1.365 57.914 56.400 0.248 0.000 0.810 366 E CB -0.173 29.811 29.700 0.474 0.000 0.736 366 E HN 0.405 nan 8.360 nan 0.000 0.460 367 L N 0.627 121.894 121.223 0.074 0.000 2.558 367 L HA -0.016 4.343 4.340 0.032 0.000 0.225 367 L C 2.361 179.211 176.870 -0.032 0.000 1.128 367 L CA 0.201 55.028 54.840 -0.021 0.000 0.868 367 L CB -0.088 41.944 42.059 -0.045 0.000 1.006 367 L HN 0.134 nan 8.230 nan 0.000 0.454 368 S N -0.734 114.949 115.700 -0.030 0.000 2.399 368 S HA -0.212 4.277 4.470 0.032 0.000 0.231 368 S C 2.228 176.805 174.600 -0.038 0.000 1.022 368 S CA 1.196 59.370 58.200 -0.043 0.000 0.983 368 S CB -0.551 62.607 63.200 -0.070 0.000 0.803 368 S HN 0.551 nan 8.310 nan 0.000 0.480 369 S N 1.997 117.680 115.700 -0.030 0.000 2.402 369 S HA -0.136 4.353 4.470 0.032 0.000 0.233 369 S C 0.837 175.425 174.600 -0.020 0.000 1.030 369 S CA 1.361 59.551 58.200 -0.017 0.000 1.003 369 S CB -0.586 62.616 63.200 0.003 0.000 0.813 369 S HN 0.625 nan 8.310 nan 0.000 0.477 370 N N 0.121 118.802 118.700 -0.032 0.000 3.304 370 N HA 0.275 5.035 4.740 0.032 0.000 0.187 370 N C -3.012 172.465 175.510 -0.054 0.000 1.482 370 N CA -1.113 51.916 53.050 -0.036 0.000 0.785 370 N CB 0.895 39.363 38.487 -0.031 0.000 1.619 370 N HN -0.042 nan 8.380 nan 0.000 0.624 371 P HA 0.087 nan 4.420 nan 0.000 0.218 371 P C -1.415 175.847 177.300 -0.064 0.000 1.149 371 P CA 0.705 63.769 63.100 -0.059 0.000 0.817 371 P CB -0.224 31.453 31.700 -0.039 0.000 0.785 372 P HA -0.149 nan 4.420 nan 0.000 0.218 372 P C 1.335 178.599 177.300 -0.059 0.000 1.146 372 P CA 1.136 64.208 63.100 -0.047 0.000 0.820 372 P CB -0.572 31.107 31.700 -0.035 0.000 0.778 373 L N -1.467 119.711 121.223 -0.076 0.000 2.265 373 L HA -0.167 4.192 4.340 0.032 0.000 0.215 373 L C 2.426 179.223 176.870 -0.123 0.000 1.117 373 L CA 1.061 55.847 54.840 -0.089 0.000 0.782 373 L CB -1.124 40.875 42.059 -0.100 0.000 0.914 373 L HN -0.034 nan 8.230 nan 0.000 0.441 374 A N 0.728 123.458 122.820 -0.149 0.000 1.940 374 A HA -0.337 4.002 4.320 0.032 0.000 0.221 374 A C 2.472 180.004 177.584 -0.086 0.000 1.190 374 A CA 2.733 54.681 52.037 -0.149 0.000 0.647 374 A CB -1.216 17.721 19.000 -0.104 0.000 0.821 374 A HN 0.561 nan 8.150 nan 0.000 0.457 375 T N -1.944 112.571 114.554 -0.066 0.000 2.849 375 T HA -0.092 4.277 4.350 0.032 0.000 0.270 375 T C 1.630 176.302 174.700 -0.046 0.000 1.066 375 T CA 1.723 63.793 62.100 -0.050 0.000 1.130 375 T CB -0.509 68.335 68.868 -0.041 0.000 0.864 375 T HN 0.472 nan 8.240 nan 0.000 0.481 376 I N -0.409 120.137 120.570 -0.039 0.000 3.172 376 I HA 0.227 4.417 4.170 0.032 0.000 0.278 376 I C 2.362 178.493 176.117 0.023 0.000 1.174 376 I CA 0.172 61.465 61.300 -0.012 0.000 1.445 376 I CB -0.091 37.911 38.000 0.004 0.000 1.175 376 I HN 0.132 nan 8.210 nan 0.000 0.447 377 L N 1.246 122.473 121.223 0.006 0.000 2.156 377 L HA 0.041 4.400 4.340 0.032 0.000 0.208 377 L C 0.940 177.950 176.870 0.234 0.000 1.095 377 L CA 0.934 55.845 54.840 0.117 0.000 0.770 377 L CB 0.044 41.993 42.059 -0.184 0.000 0.914 377 L HN 0.132 nan 8.230 nan 0.000 0.439 378 I N 2.185 122.789 120.570 0.058 0.000 2.306 378 I HA 0.216 4.405 4.170 0.032 0.000 0.288 378 I C -2.129 173.846 176.117 -0.237 0.000 1.036 378 I CA -1.744 59.529 61.300 -0.045 0.000 1.221 378 I CB 1.063 39.071 38.000 0.013 0.000 1.385 378 I HN -0.122 nan 8.210 nan 0.000 0.472 379 P HA 0.326 nan 4.420 nan 0.000 0.284 379 P C -2.283 174.763 177.300 -0.424 0.000 1.258 379 P CA -1.672 61.164 63.100 -0.439 0.000 0.824 379 P CB 0.773 32.127 31.700 -0.577 0.000 1.038 380 P HA -0.258 nan 4.420 nan 0.000 0.222 380 P C 1.382 178.587 177.300 -0.158 0.000 1.159 380 P CA 2.182 65.198 63.100 -0.140 0.000 0.920 380 P CB -0.633 31.034 31.700 -0.056 0.000 0.793 381 H N -1.724 117.271 119.070 -0.125 0.000 2.546 381 H HA 0.375 4.950 4.556 0.031 0.000 0.277 381 H C 0.805 176.070 175.328 -0.106 0.000 1.004 381 H CA 0.319 56.307 56.048 -0.099 0.000 1.231 381 H CB -0.892 28.819 29.762 -0.084 0.000 1.382 381 H HN 0.091 nan 8.280 nan 0.000 0.580 382 A N 0.000 122.435 122.820 -0.642 0.000 2.254 382 A HA 0.000 4.339 4.320 0.032 0.000 0.244 382 A CA 0.000 51.833 52.037 -0.340 0.000 0.836 382 A CB 0.000 18.692 19.000 -0.513 0.000 0.831 382 A HN 0.000 nan 8.150 nan 0.000 0.486