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 2cb6_1_N DATA FIRST_RESID 37 DATA SEQUENCE DNTWIQAASL TWLXXXXXLL YQLISTRIPS FASPNGLHMR EQTIDSNTGQ DATA SEQUENCE IQIDNEHRLL RWDRRPPNDI FLNGFIPRVT NQNLSPVEDT HLLNYLRTNS DATA SEQUENCE PSIFVSTTRA RYNNLGLEIT PWTPHSANNN IIYRYEIFAP GGIDINASFS DATA SEQUENCE RNHNPFPNQD EITFPGGIRP EFIRSTYEYH NGEIVRIWIN PNFINPSTLN DATA SEQUENCE DVSGPSNISK VFWHENHSEG NNMDSXXXXX XXXXXQDFDM FAPNGEIPNN DATA SEQUENCE NLL 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 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.411 176.300 0.185 0.000 2.045 37 D CA 0.000 54.047 54.000 0.078 0.000 0.868 37 D CB 0.000 40.840 40.800 0.067 0.000 0.688 38 N N -1.674 117.134 118.700 0.179 0.000 2.497 38 N HA 0.230 4.970 4.740 0.000 0.000 0.284 38 N C 0.030 175.582 175.510 0.069 0.000 1.459 38 N CA -0.387 52.775 53.050 0.186 0.000 0.899 38 N CB 0.675 39.194 38.487 0.053 0.000 1.316 38 N HN 0.364 nan 8.380 nan 0.000 0.500 39 T N -0.095 114.565 114.554 0.177 0.000 2.770 39 T HA -0.100 4.250 4.350 0.000 0.000 0.263 39 T C 1.416 176.175 174.700 0.099 0.000 1.039 39 T CA 1.320 63.482 62.100 0.104 0.000 1.142 39 T CB -0.272 68.667 68.868 0.118 0.000 0.868 39 T HN 0.627 nan 8.240 nan 0.000 0.435 40 W N 3.539 124.835 121.300 -0.007 0.000 2.336 40 W HA -0.083 4.577 4.660 0.000 0.000 0.277 40 W C 0.902 177.427 176.519 0.011 0.000 1.211 40 W CA 0.694 58.035 57.345 -0.006 0.000 1.187 40 W CB -1.111 28.349 29.460 0.000 0.000 1.132 40 W HN 0.407 nan 8.180 nan 0.000 0.562 41 I N -0.563 119.610 120.570 -0.661 0.000 3.326 41 I HA 0.294 4.464 4.170 0.000 0.000 0.336 41 I C 1.447 177.364 176.117 -0.334 0.000 1.543 41 I CA -0.264 60.663 61.300 -0.621 0.000 1.013 41 I CB -0.066 37.316 38.000 -1.030 0.000 1.468 41 I HN 0.006 nan 8.210 nan 0.000 0.515 42 Q N 1.896 121.580 119.800 -0.193 0.000 2.360 42 Q HA 0.270 4.610 4.340 0.000 0.000 0.202 42 Q C 1.428 177.350 176.000 -0.131 0.000 0.915 42 Q CA 0.832 56.561 55.803 -0.122 0.000 0.943 42 Q CB 0.502 29.208 28.738 -0.053 0.000 1.064 42 Q HN 0.679 nan 8.270 nan 0.000 0.511 43 A N 0.324 123.008 122.820 -0.226 0.000 2.387 43 A HA 0.543 4.863 4.320 0.000 0.000 0.234 43 A C 0.852 178.337 177.584 -0.165 0.000 1.253 43 A CA 0.220 52.026 52.037 -0.385 0.000 0.894 43 A CB -0.040 18.502 19.000 -0.762 0.000 0.963 43 A HN 0.413 nan 8.150 nan 0.000 0.508 44 A N 1.190 123.920 122.820 -0.151 0.000 2.558 44 A HA 0.265 4.585 4.320 0.000 0.000 0.262 44 A C 1.581 179.083 177.584 -0.137 0.000 1.049 44 A CA 0.737 52.668 52.037 -0.176 0.000 0.804 44 A CB -0.206 18.644 19.000 -0.251 0.000 0.957 44 A HN 1.158 nan 8.150 nan 0.000 0.520 45 S N 2.911 118.534 115.700 -0.129 0.000 2.461 45 S HA 0.057 4.527 4.470 0.000 0.000 0.228 45 S C 0.600 175.108 174.600 -0.153 0.000 1.005 45 S CA 0.268 58.411 58.200 -0.094 0.000 0.942 45 S CB -0.287 62.876 63.200 -0.063 0.000 0.776 45 S HN 0.585 nan 8.310 nan 0.000 0.514 46 L N 3.524 124.578 121.223 -0.281 0.000 2.312 46 L HA 0.218 4.558 4.340 0.000 0.000 0.287 46 L C 1.764 178.306 176.870 -0.546 0.000 1.091 46 L CA -0.307 54.239 54.840 -0.489 0.000 0.846 46 L CB 0.850 42.407 42.059 -0.837 0.000 1.219 46 L HN 0.423 nan 8.230 nan 0.000 0.439 47 T N -0.214 114.157 114.554 -0.306 0.000 2.607 47 T HA -0.253 4.097 4.350 0.000 0.000 0.267 47 T C 1.643 176.245 174.700 -0.162 0.000 1.049 47 T CA 1.519 63.522 62.100 -0.162 0.000 1.162 47 T CB -0.444 68.423 68.868 -0.001 0.000 0.863 47 T HN 0.770 nan 8.240 nan 0.000 0.424 48 W N 2.293 123.572 121.300 -0.035 0.000 2.359 48 W HA 0.143 4.803 4.660 0.000 0.000 0.275 48 W C 1.086 177.578 176.519 -0.044 0.000 1.217 48 W CA -0.618 56.706 57.345 -0.034 0.000 1.196 48 W CB -1.564 27.877 29.460 -0.031 0.000 1.129 48 W HN 0.279 nan 8.180 nan 0.000 0.566 56 L N 0.483 121.838 121.223 0.219 0.000 1.989 56 L HA -0.138 4.202 4.340 0.000 0.000 0.211 56 L C 2.373 179.436 176.870 0.322 0.000 1.071 56 L CA 2.963 57.948 54.840 0.241 0.000 0.749 56 L CB -1.262 40.933 42.059 0.226 0.000 0.890 56 L HN 0.611 nan 8.230 nan 0.000 0.431 57 Y N -0.234 120.282 120.300 0.360 0.000 2.165 57 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 57 Y C 2.629 178.542 175.900 0.022 0.000 1.155 57 Y CA 2.135 60.310 58.100 0.125 0.000 1.164 57 Y CB -0.279 38.027 38.460 -0.255 0.000 0.978 57 Y HN 0.344 nan 8.280 nan 0.000 0.513 58 Q N -0.036 119.892 119.800 0.212 0.000 2.045 58 Q HA -0.235 4.105 4.340 0.000 0.000 0.206 58 Q C 2.342 178.321 176.000 -0.036 0.000 0.991 58 Q CA 1.959 57.816 55.803 0.090 0.000 0.851 58 Q CB -0.739 28.074 28.738 0.125 0.000 0.911 58 Q HN 0.556 nan 8.270 nan 0.000 0.418 59 L N 0.664 121.905 121.223 0.029 0.000 2.013 59 L HA -0.197 4.143 4.340 0.000 0.000 0.212 59 L C 2.136 179.018 176.870 0.020 0.000 1.073 59 L CA 1.624 56.487 54.840 0.038 0.000 0.753 59 L CB -0.618 41.489 42.059 0.080 0.000 0.890 59 L HN 0.173 nan 8.230 nan 0.000 0.432 60 I N -1.192 119.375 120.570 -0.005 0.000 2.193 60 I HA -0.256 3.914 4.170 0.000 0.000 0.240 60 I C 2.633 178.677 176.117 -0.122 0.000 1.084 60 I CA 1.318 62.627 61.300 0.014 0.000 1.365 60 I CB -0.452 37.592 38.000 0.074 0.000 1.064 60 I HN 0.450 nan 8.210 nan 0.000 0.410 61 S N 0.394 115.869 115.700 -0.375 0.000 2.343 61 S HA -0.217 4.253 4.470 0.000 0.000 0.219 61 S C 2.084 176.575 174.600 -0.182 0.000 1.033 61 S CA 1.697 59.659 58.200 -0.397 0.000 1.014 61 S CB -1.488 61.240 63.200 -0.788 0.000 0.915 61 S HN 0.543 nan 8.310 nan 0.000 0.435 62 T N 0.824 115.300 114.554 -0.131 0.000 3.309 62 T HA 0.004 4.354 4.350 0.000 0.000 0.265 62 T C 1.078 175.773 174.700 -0.008 0.000 1.194 62 T CA 0.766 62.837 62.100 -0.049 0.000 1.037 62 T CB -0.832 68.023 68.868 -0.022 0.000 0.917 62 T HN 0.833 nan 8.240 nan 0.000 0.558 63 R N 0.185 120.694 120.500 0.014 0.000 2.629 63 R HA 0.472 4.812 4.340 0.000 0.000 0.408 63 R C -0.302 176.057 176.300 0.098 0.000 1.057 63 R CA -0.530 55.607 56.100 0.060 0.000 1.119 63 R CB 0.112 30.463 30.300 0.085 0.000 1.403 63 R HN 0.364 nan 8.270 nan 0.000 0.576 64 I N 3.062 123.667 120.570 0.058 0.000 2.330 64 I HA 0.372 4.542 4.170 0.000 0.000 0.289 64 I C -2.064 174.095 176.117 0.071 0.000 1.001 64 I CA -2.597 58.752 61.300 0.081 0.000 1.193 64 I CB 1.557 39.587 38.000 0.051 0.000 1.345 64 I HN -0.060 nan 8.210 nan 0.000 0.461 65 P HA 0.128 nan 4.420 nan 0.000 0.268 65 P C 0.497 177.867 177.300 0.117 0.000 1.208 65 P CA -0.123 63.037 63.100 0.101 0.000 0.777 65 P CB 0.671 32.439 31.700 0.114 0.000 0.875 66 S N 0.298 116.064 115.700 0.111 0.000 2.406 66 S HA -0.110 4.360 4.470 0.000 0.000 0.228 66 S C 1.476 176.169 174.600 0.154 0.000 1.020 66 S CA 0.498 58.756 58.200 0.096 0.000 0.965 66 S CB -0.934 62.307 63.200 0.069 0.000 0.798 66 S HN 0.546 nan 8.310 nan 0.000 0.488 67 F N 2.650 122.629 119.950 0.048 0.000 2.154 67 F HA -0.234 4.293 4.527 0.000 0.000 0.301 67 F C 2.230 178.108 175.800 0.130 0.000 1.087 67 F CA 1.195 59.247 58.000 0.087 0.000 1.274 67 F CB -0.350 38.683 39.000 0.054 0.000 1.009 67 F HN 0.209 nan 8.300 nan 0.000 0.485 68 A N -1.581 121.436 122.820 0.328 0.000 1.874 68 A HA 0.035 4.355 4.320 0.000 0.000 0.214 68 A C 1.437 179.176 177.584 0.258 0.000 1.189 68 A CA 1.193 53.401 52.037 0.285 0.000 0.615 68 A CB -0.669 18.513 19.000 0.302 0.000 0.830 68 A HN 0.249 nan 8.150 nan 0.000 0.443 69 S N -0.294 115.475 115.700 0.115 0.000 2.259 69 S HA 0.461 4.931 4.470 0.000 0.000 0.181 69 S C -2.200 172.345 174.600 -0.092 0.000 1.589 69 S CA -1.322 56.808 58.200 -0.116 0.000 1.234 69 S CB 1.001 63.998 63.200 -0.339 0.000 1.119 69 S HN 0.174 nan 8.310 nan 0.000 0.458 70 P HA 0.035 nan 4.420 nan 0.000 0.221 70 P C 0.600 177.870 177.300 -0.050 0.000 1.150 70 P CA 1.062 64.133 63.100 -0.049 0.000 0.800 70 P CB 0.065 31.727 31.700 -0.063 0.000 0.787 71 N N -1.241 117.424 118.700 -0.059 0.000 2.392 71 N HA 0.268 5.008 4.740 0.000 0.000 0.177 71 N C 0.798 176.254 175.510 -0.090 0.000 1.066 71 N CA 0.971 54.021 53.050 -0.000 0.000 0.895 71 N CB 0.325 38.901 38.487 0.150 0.000 0.988 71 N HN 0.161 nan 8.380 nan 0.000 0.457 72 G N -0.336 108.322 108.800 -0.236 0.000 2.525 72 G HA2 -0.147 3.813 3.960 0.000 0.000 0.685 72 G HA3 -0.147 3.813 3.960 0.000 0.000 0.685 72 G C -1.241 173.291 174.900 -0.614 0.000 1.290 72 G CA -0.942 43.954 45.100 -0.339 0.000 0.915 72 G HN 0.026 nan 8.290 nan 0.000 0.548 73 L N 1.697 122.597 121.223 -0.539 0.000 2.319 73 L HA 0.391 4.731 4.340 0.000 0.000 0.280 73 L C 0.081 176.583 176.870 -0.613 0.000 1.099 73 L CA -0.645 53.873 54.840 -0.537 0.000 0.828 73 L CB 0.774 42.629 42.059 -0.340 0.000 1.150 73 L HN 0.552 nan 8.230 nan 0.000 0.442 74 H N 4.493 123.470 119.070 -0.155 0.000 2.511 74 H HA 0.356 4.912 4.556 0.000 0.000 0.328 74 H C -0.116 175.166 175.328 -0.076 0.000 1.044 74 H CA -0.938 55.046 56.048 -0.107 0.000 1.212 74 H CB 1.801 31.504 29.762 -0.099 0.000 1.428 74 H HN 0.377 nan 8.280 nan 0.000 0.483 75 M N 1.586 121.217 119.600 0.052 0.000 2.227 75 M HA 0.229 4.709 4.480 0.000 0.000 0.316 75 M C 0.796 177.134 176.300 0.063 0.000 1.144 75 M CA -0.388 54.942 55.300 0.051 0.000 1.121 75 M CB 0.277 32.901 32.600 0.039 0.000 1.440 75 M HN 0.412 nan 8.290 nan 0.000 0.473 76 R N 0.982 121.520 120.500 0.063 0.000 2.347 76 R HA 0.221 4.561 4.340 0.000 0.000 0.304 76 R C -0.310 176.052 176.300 0.103 0.000 1.072 76 R CA -0.088 56.064 56.100 0.087 0.000 0.980 76 R CB 0.494 30.854 30.300 0.100 0.000 0.986 76 R HN 0.537 nan 8.270 nan 0.000 0.448 77 E N 2.114 122.384 120.200 0.116 0.000 2.204 77 E HA 0.063 4.413 4.350 0.000 0.000 0.276 77 E C -0.360 176.325 176.600 0.142 0.000 0.974 77 E CA -0.421 56.038 56.400 0.099 0.000 0.815 77 E CB 1.403 31.142 29.700 0.065 0.000 1.119 77 E HN 0.446 nan 8.360 nan 0.000 0.393 78 Q N -0.084 119.746 119.800 0.050 0.000 2.502 78 Q HA -0.199 4.141 4.340 0.000 0.000 0.273 78 Q C 0.680 176.487 176.000 -0.323 0.000 1.127 78 Q CA 0.851 56.638 55.803 -0.026 0.000 0.952 78 Q CB -2.268 26.519 28.738 0.081 0.000 1.333 78 Q HN 0.756 nan 8.270 nan 0.000 0.494 79 T N -2.607 111.796 114.554 -0.251 0.000 3.023 79 T HA 0.144 4.494 4.350 0.000 0.000 0.266 79 T C 0.910 175.511 174.700 -0.164 0.000 1.093 79 T CA 0.407 62.325 62.100 -0.303 0.000 1.129 79 T CB 0.424 69.283 68.868 -0.017 0.000 0.899 79 T HN 0.244 nan 8.240 nan 0.000 0.491 80 I N 1.314 121.825 120.570 -0.099 0.000 2.740 80 I HA 0.428 4.598 4.170 0.000 0.000 0.303 80 I C -0.811 175.281 176.117 -0.041 0.000 1.044 80 I CA -1.529 59.747 61.300 -0.039 0.000 1.064 80 I CB 1.918 39.917 38.000 -0.002 0.000 1.249 80 I HN 0.073 nan 8.210 nan 0.000 0.433 81 D N 2.516 122.903 120.400 -0.021 0.000 2.359 81 D HA 0.106 4.746 4.640 0.000 0.000 0.230 81 D C 0.719 177.016 176.300 -0.005 0.000 1.118 81 D CA 0.137 54.129 54.000 -0.013 0.000 0.844 81 D CB 1.320 42.115 40.800 -0.009 0.000 1.059 81 D HN 0.443 nan 8.370 nan 0.000 0.493 82 S N 3.386 119.085 115.700 -0.002 0.000 2.603 82 S HA -0.062 4.408 4.470 0.000 0.000 0.229 82 S C 1.222 175.823 174.600 0.001 0.000 0.972 82 S CA 0.338 58.538 58.200 0.001 0.000 0.935 82 S CB -0.057 63.145 63.200 0.003 0.000 0.769 82 S HN 0.409 nan 8.310 nan 0.000 0.536 83 N N 0.599 119.299 118.700 0.000 0.000 2.300 83 N HA 0.037 4.777 4.740 0.000 0.000 0.179 83 N C 1.411 176.920 175.510 -0.001 0.000 1.016 83 N CA 1.493 54.543 53.050 0.000 0.000 0.876 83 N CB -0.217 38.270 38.487 0.001 0.000 0.979 83 N HN 0.409 nan 8.380 nan 0.000 0.432 84 T N -2.806 111.746 114.554 -0.003 0.000 3.221 84 T HA 0.384 4.734 4.350 0.000 0.000 0.250 84 T C 1.225 175.923 174.700 -0.004 0.000 0.988 84 T CA 0.566 62.663 62.100 -0.005 0.000 1.163 84 T CB 0.753 69.616 68.868 -0.008 0.000 1.098 84 T HN 0.222 nan 8.240 nan 0.000 0.422 85 G N 2.008 110.807 108.800 -0.001 0.000 2.192 85 G HA2 -0.161 3.799 3.960 0.000 0.000 0.193 85 G HA3 -0.161 3.799 3.960 0.000 0.000 0.193 85 G C -0.031 174.873 174.900 0.006 0.000 0.999 85 G CA -0.025 45.077 45.100 0.004 0.000 0.659 85 G HN 0.770 nan 8.290 nan 0.000 0.503 86 Q N 0.649 120.448 119.800 -0.002 0.000 2.259 86 Q HA 0.728 5.068 4.340 0.000 0.000 0.246 86 Q C 0.508 176.512 176.000 0.006 0.000 0.920 86 Q CA -0.986 54.814 55.803 -0.006 0.000 0.895 86 Q CB 1.494 30.217 28.738 -0.024 0.000 1.220 86 Q HN 0.335 nan 8.270 nan 0.000 0.439 87 I N 2.123 122.708 120.570 0.025 0.000 2.752 87 I HA -0.137 4.033 4.170 0.000 0.000 0.289 87 I C 0.370 176.507 176.117 0.034 0.000 1.197 87 I CA 0.261 61.600 61.300 0.064 0.000 1.432 87 I CB 0.391 38.474 38.000 0.140 0.000 1.359 87 I HN 0.748 nan 8.210 nan 0.000 0.571 88 Q N 7.332 127.143 119.800 0.018 0.000 2.324 88 Q HA 0.260 4.600 4.340 0.000 0.000 0.257 88 Q C -0.574 175.486 176.000 0.100 0.000 1.080 88 Q CA 0.327 56.129 55.803 -0.002 0.000 0.907 88 Q CB 0.293 28.933 28.738 -0.164 0.000 1.274 88 Q HN 0.490 nan 8.270 nan 0.000 0.434 89 I N 5.102 125.679 120.570 0.010 0.000 2.318 89 I HA 0.220 4.390 4.170 0.000 0.000 0.285 89 I C -0.544 175.537 176.117 -0.059 0.000 1.127 89 I CA -0.521 60.665 61.300 -0.190 0.000 1.243 89 I CB -0.307 37.448 38.000 -0.408 0.000 1.498 89 I HN 0.646 nan 8.210 nan 0.000 0.535 90 D N 1.435 121.968 120.400 0.220 0.000 2.727 90 D HA 0.255 4.895 4.640 0.000 0.000 0.264 90 D C 0.467 176.949 176.300 0.304 0.000 1.101 90 D CA -0.707 53.416 54.000 0.205 0.000 1.122 90 D CB 0.446 41.346 40.800 0.168 0.000 1.390 90 D HN -0.148 nan 8.370 nan 0.000 0.606 91 N N -0.558 118.195 118.700 0.088 0.000 2.216 91 N HA -0.061 4.679 4.740 0.000 0.000 0.183 91 N C 1.133 176.669 175.510 0.044 0.000 1.017 91 N CA 0.854 53.874 53.050 -0.050 0.000 0.861 91 N CB -0.186 37.944 38.487 -0.595 0.000 0.986 91 N HN 0.436 nan 8.380 nan 0.000 0.428 92 E N -0.087 120.105 120.200 -0.014 0.000 2.118 92 E HA -0.128 4.222 4.350 0.000 0.000 0.195 92 E C 0.722 177.167 176.600 -0.258 0.000 0.992 92 E CA 1.286 57.592 56.400 -0.158 0.000 0.804 92 E CB -0.282 29.238 29.700 -0.300 0.000 0.741 92 E HN 0.609 nan 8.360 nan 0.000 0.458 93 H N -1.254 117.924 119.070 0.180 0.000 2.520 93 H HA 0.262 4.818 4.556 0.000 0.000 0.284 93 H C 0.072 175.494 175.328 0.156 0.000 1.037 93 H CA -0.325 55.839 56.048 0.194 0.000 1.168 93 H CB 0.248 30.148 29.762 0.230 0.000 1.497 93 H HN -0.140 nan 8.280 nan 0.000 0.547 94 R N 1.497 122.104 120.500 0.179 0.000 2.389 94 R HA 0.339 4.679 4.340 0.000 0.000 0.295 94 R C -1.010 175.208 176.300 -0.137 0.000 1.075 94 R CA -0.090 55.905 56.100 -0.174 0.000 1.005 94 R CB 0.332 30.663 30.300 0.051 0.000 0.987 94 R HN 0.200 nan 8.270 nan 0.000 0.452 95 L N 5.180 126.232 121.223 -0.285 0.000 2.333 95 L HA 0.603 4.943 4.340 0.000 0.000 0.263 95 L C -0.938 175.836 176.870 -0.160 0.000 1.014 95 L CA -1.104 53.664 54.840 -0.120 0.000 0.820 95 L CB 2.031 44.083 42.059 -0.012 0.000 1.352 95 L HN 0.521 nan 8.230 nan 0.000 0.421 96 L N 1.303 122.462 121.223 -0.108 0.000 2.393 96 L HA 0.698 5.038 4.340 0.000 0.000 0.260 96 L C -0.788 176.000 176.870 -0.136 0.000 1.002 96 L CA -0.672 54.071 54.840 -0.162 0.000 0.818 96 L CB 2.458 44.365 42.059 -0.253 0.000 1.369 96 L HN 0.517 nan 8.230 nan 0.000 0.412 97 R N 0.846 121.252 120.500 -0.157 0.000 2.515 97 R HA 0.386 4.726 4.340 0.000 0.000 0.291 97 R C -2.132 174.166 176.300 -0.004 0.000 1.046 97 R CA -0.439 55.591 56.100 -0.117 0.000 0.914 97 R CB 1.216 31.297 30.300 -0.365 0.000 1.191 97 R HN 0.544 nan 8.270 nan 0.000 0.435 98 W N 4.024 125.418 121.300 0.158 0.000 2.335 98 W HA 0.319 4.979 4.660 0.000 0.000 0.306 98 W C 0.068 176.733 176.519 0.243 0.000 1.216 98 W CA 0.095 57.578 57.345 0.230 0.000 1.237 98 W CB 1.003 30.596 29.460 0.221 0.000 1.243 98 W HN 0.346 nan 8.180 nan 0.000 0.493 99 D N 1.608 122.348 120.400 0.565 0.000 2.756 99 D HA 0.289 4.929 4.640 0.000 0.000 0.226 99 D C 0.448 177.072 176.300 0.541 0.000 1.186 99 D CA -0.633 53.655 54.000 0.480 0.000 0.845 99 D CB 1.860 42.925 40.800 0.441 0.000 1.610 99 D HN 0.370 nan 8.370 nan 0.000 0.465 100 R N 1.247 121.991 120.500 0.406 0.000 2.334 100 R HA 0.197 4.537 4.340 0.000 0.000 0.216 100 R C 0.343 176.871 176.300 0.380 0.000 0.905 100 R CA -0.086 56.247 56.100 0.389 0.000 1.064 100 R CB 0.737 31.184 30.300 0.244 0.000 1.046 100 R HN 0.058 nan 8.270 nan 0.000 0.508 101 R N 2.043 122.715 120.500 0.287 0.000 2.349 101 R HA 0.224 4.564 4.340 0.000 0.000 0.299 101 R C -2.308 173.878 176.300 -0.190 0.000 1.027 101 R CA -1.868 54.282 56.100 0.083 0.000 0.958 101 R CB 0.640 30.949 30.300 0.016 0.000 1.047 101 R HN -0.065 nan 8.270 nan 0.000 0.468 102 P HA 0.092 nan 4.420 nan 0.000 0.274 102 P C -2.131 174.683 177.300 -0.810 0.000 1.246 102 P CA -1.610 60.991 63.100 -0.831 0.000 0.795 102 P CB 0.519 32.018 31.700 -0.335 0.000 1.006 103 P HA -0.190 nan 4.420 nan 0.000 0.218 103 P C 1.074 177.756 177.300 -1.029 0.000 1.148 103 P CA 1.451 63.701 63.100 -1.417 0.000 0.822 103 P CB -0.251 30.211 31.700 -2.064 0.000 0.784 104 N N -0.265 118.164 118.700 -0.453 0.000 2.258 104 N HA -0.163 4.577 4.740 0.000 0.000 0.187 104 N C 1.532 177.020 175.510 -0.037 0.000 1.012 104 N CA 1.372 54.482 53.050 0.100 0.000 0.870 104 N CB -0.707 37.847 38.487 0.110 0.000 0.977 104 N HN 0.228 nan 8.380 nan 0.000 0.434 105 D N -0.328 119.928 120.400 -0.240 0.000 2.355 105 D HA 0.029 4.669 4.640 0.000 0.000 0.233 105 D C 1.910 178.005 176.300 -0.342 0.000 0.997 105 D CA 0.231 54.105 54.000 -0.210 0.000 0.920 105 D CB -0.007 40.679 40.800 -0.189 0.000 1.063 105 D HN -0.112 nan 8.370 nan 0.000 0.465 106 I N 1.042 121.293 120.570 -0.531 0.000 2.127 106 I HA -0.228 3.942 4.170 0.000 0.000 0.241 106 I C 2.300 178.074 176.117 -0.573 0.000 1.075 106 I CA 0.952 61.818 61.300 -0.723 0.000 1.334 106 I CB -1.466 35.871 38.000 -1.104 0.000 1.040 106 I HN 0.062 nan 8.210 nan 0.000 0.405 107 F N 0.209 119.630 119.950 -0.881 0.000 2.451 107 F HA -0.126 4.401 4.527 0.000 0.000 0.299 107 F C 2.193 177.540 175.800 -0.755 0.000 1.101 107 F CA 0.544 57.928 58.000 -1.027 0.000 1.436 107 F CB -0.943 36.909 39.000 -1.912 0.000 1.074 107 F HN 0.078 nan 8.300 nan 0.000 0.553 108 L N 0.248 121.267 121.223 -0.340 0.000 2.185 108 L HA 0.076 4.416 4.340 0.000 0.000 0.198 108 L C 1.817 178.650 176.870 -0.061 0.000 1.079 108 L CA 1.733 56.566 54.840 -0.011 0.000 0.780 108 L CB -0.876 41.261 42.059 0.129 0.000 0.955 108 L HN -0.103 nan 8.230 nan 0.000 0.462 109 N N 0.056 118.677 118.700 -0.130 0.000 2.392 109 N HA 0.183 4.923 4.740 0.000 0.000 0.177 109 N C 1.024 176.427 175.510 -0.178 0.000 1.066 109 N CA 0.867 53.845 53.050 -0.119 0.000 0.895 109 N CB 0.393 38.821 38.487 -0.098 0.000 0.988 109 N HN 0.476 nan 8.380 nan 0.000 0.457 110 G N 1.266 109.879 108.800 -0.312 0.000 2.593 110 G HA2 -0.268 3.692 3.960 0.000 0.000 0.237 110 G HA3 -0.268 3.692 3.960 0.000 0.000 0.237 110 G C -1.049 173.534 174.900 -0.529 0.000 1.312 110 G CA -0.603 44.245 45.100 -0.421 0.000 0.896 110 G HN 0.141 nan 8.290 nan 0.000 0.574 111 F N 0.642 120.503 119.950 -0.149 0.000 2.334 111 F HA 0.630 5.157 4.527 0.000 0.000 0.367 111 F C 0.944 176.681 175.800 -0.105 0.000 1.115 111 F CA -0.614 57.297 58.000 -0.147 0.000 1.116 111 F CB 1.026 39.931 39.000 -0.159 0.000 1.230 111 F HN 0.367 nan 8.300 nan 0.000 0.484 112 I N 5.673 126.287 120.570 0.074 0.000 2.336 112 I HA 0.339 4.509 4.170 0.000 0.000 0.292 112 I C -2.093 174.049 176.117 0.040 0.000 0.991 112 I CA -2.185 59.131 61.300 0.027 0.000 1.227 112 I CB 1.226 39.231 38.000 0.009 0.000 1.366 112 I HN 0.316 nan 8.210 nan 0.000 0.466 113 P HA 0.081 nan 4.420 nan 0.000 0.270 113 P C 0.293 177.609 177.300 0.027 0.000 1.221 113 P CA -0.141 62.953 63.100 -0.009 0.000 0.788 113 P CB 0.557 32.204 31.700 -0.088 0.000 0.904 114 R N 0.128 120.650 120.500 0.036 0.000 2.189 114 R HA 0.013 4.353 4.340 0.000 0.000 0.223 114 R C 0.016 176.348 176.300 0.054 0.000 1.092 114 R CA 0.699 56.831 56.100 0.055 0.000 0.989 114 R CB -0.214 30.128 30.300 0.071 0.000 0.876 114 R HN 0.282 nan 8.270 nan 0.000 0.457 115 V N 1.486 121.428 119.914 0.047 0.000 2.318 115 V HA 0.078 4.198 4.120 0.000 0.000 0.271 115 V C 1.004 177.201 176.094 0.171 0.000 1.030 115 V CA -0.085 62.265 62.300 0.083 0.000 0.844 115 V CB 1.197 33.058 31.823 0.063 0.000 1.015 115 V HN 0.331 nan 8.190 nan 0.000 0.460 116 T N 0.565 115.237 114.554 0.198 0.000 3.056 116 T HA 0.042 4.392 4.350 0.000 0.000 0.243 116 T C 0.822 175.753 174.700 0.385 0.000 0.995 116 T CA -0.067 62.224 62.100 0.317 0.000 1.091 116 T CB -0.083 68.892 68.868 0.177 0.000 0.990 116 T HN 0.606 nan 8.240 nan 0.000 0.464 117 N N 2.105 120.842 118.700 0.063 0.000 2.345 117 N HA -0.081 4.659 4.740 0.000 0.000 0.243 117 N C 0.723 175.777 175.510 -0.759 0.000 1.246 117 N CA -0.034 52.889 53.050 -0.212 0.000 0.863 117 N CB 1.371 39.759 38.487 -0.164 0.000 1.096 117 N HN 0.527 nan 8.380 nan 0.000 0.446 118 Q N 1.277 120.423 119.800 -1.091 0.000 2.311 118 Q HA -0.017 4.323 4.340 0.000 0.000 0.203 118 Q C -0.036 175.459 176.000 -0.842 0.000 0.954 118 Q CA 0.748 55.552 55.803 -1.665 0.000 0.885 118 Q CB -0.028 28.069 28.738 -1.067 0.000 0.963 118 Q HN 0.674 nan 8.270 nan 0.000 0.471 119 N N 1.316 119.714 118.700 -0.503 0.000 2.542 119 N HA 0.090 4.830 4.740 0.000 0.000 0.234 119 N C -0.811 174.573 175.510 -0.209 0.000 1.257 119 N CA -0.252 52.632 53.050 -0.277 0.000 0.883 119 N CB 0.016 38.387 38.487 -0.192 0.000 1.197 119 N HN 0.200 nan 8.380 nan 0.000 0.488 120 L N -2.418 118.658 121.223 -0.245 0.000 2.472 120 L HA 0.382 4.722 4.340 0.000 0.000 0.260 120 L C 0.337 177.175 176.870 -0.053 0.000 1.209 120 L CA -0.202 54.570 54.840 -0.113 0.000 0.817 120 L CB 0.531 42.559 42.059 -0.051 0.000 1.106 120 L HN -0.177 nan 8.230 nan 0.000 0.479 121 S N 1.479 117.169 115.700 -0.016 0.000 3.315 121 S HA 0.293 4.763 4.470 0.000 0.000 0.195 121 S C -1.733 172.878 174.600 0.018 0.000 1.394 121 S CA -0.749 57.450 58.200 -0.003 0.000 0.983 121 S CB -0.051 63.148 63.200 -0.001 0.000 1.370 121 S HN 0.660 nan 8.310 nan 0.000 0.491 122 P HA -0.256 nan 4.420 nan 0.000 0.226 122 P C 1.439 178.770 177.300 0.051 0.000 1.154 122 P CA 1.015 64.143 63.100 0.046 0.000 0.901 122 P CB 0.019 31.746 31.700 0.046 0.000 0.788 123 V N 0.368 120.301 119.914 0.032 0.000 2.343 123 V HA -0.239 3.881 4.120 0.000 0.000 0.247 123 V C 2.421 178.534 176.094 0.032 0.000 1.051 123 V CA 2.386 64.697 62.300 0.019 0.000 1.036 123 V CB -1.104 30.714 31.823 -0.009 0.000 0.654 123 V HN 0.338 nan 8.190 nan 0.000 0.451 124 E N -0.909 119.318 120.200 0.044 0.000 2.276 124 E HA -0.080 4.270 4.350 0.000 0.000 0.193 124 E C 0.977 177.658 176.600 0.134 0.000 0.983 124 E CA 0.714 57.163 56.400 0.083 0.000 0.861 124 E CB -0.209 29.525 29.700 0.057 0.000 0.817 124 E HN 0.520 nan 8.360 nan 0.000 0.485 125 D N 1.729 122.181 120.400 0.088 0.000 2.340 125 D HA -0.043 4.597 4.640 0.000 0.000 0.220 125 D C 1.264 177.568 176.300 0.007 0.000 1.039 125 D CA 1.177 55.212 54.000 0.059 0.000 0.866 125 D CB 0.503 41.321 40.800 0.031 0.000 0.913 125 D HN 0.320 nan 8.370 nan 0.000 0.523 126 T N -3.404 111.212 114.554 0.103 0.000 3.200 126 T HA 0.018 4.368 4.350 0.000 0.000 0.284 126 T C 0.320 175.283 174.700 0.439 0.000 1.009 126 T CA -0.493 61.690 62.100 0.138 0.000 0.907 126 T CB -0.553 68.374 68.868 0.098 0.000 1.120 126 T HN 0.158 nan 8.240 nan 0.000 0.534 127 H N 1.751 120.994 119.070 0.287 0.000 3.067 127 H HA 0.251 4.807 4.556 0.000 0.000 0.265 127 H C 0.988 176.489 175.328 0.289 0.000 1.234 127 H CA -0.736 55.453 56.048 0.235 0.000 1.452 127 H CB 0.698 30.550 29.762 0.151 0.000 1.527 127 H HN 0.136 nan 8.280 nan 0.000 0.486 128 L N 5.146 126.406 121.223 0.063 0.000 1.961 128 L HA -0.212 4.128 4.340 0.000 0.000 0.210 128 L C 2.005 178.719 176.870 -0.260 0.000 1.072 128 L CA 1.571 56.253 54.840 -0.263 0.000 0.749 128 L CB -0.709 41.180 42.059 -0.283 0.000 0.889 128 L HN 0.673 nan 8.230 nan 0.000 0.432 129 L N -0.058 120.938 121.223 -0.378 0.000 2.051 129 L HA -0.307 4.033 4.340 0.000 0.000 0.214 129 L C 2.514 179.181 176.870 -0.339 0.000 1.076 129 L CA 1.992 56.594 54.840 -0.397 0.000 0.758 129 L CB -0.850 41.003 42.059 -0.343 0.000 0.890 129 L HN 0.511 nan 8.230 nan 0.000 0.433 130 N N -0.998 117.414 118.700 -0.480 0.000 2.244 130 N HA -0.249 4.491 4.740 0.000 0.000 0.183 130 N C 2.009 177.527 175.510 0.015 0.000 1.016 130 N CA 1.175 54.175 53.050 -0.083 0.000 0.866 130 N CB 0.070 38.721 38.487 0.273 0.000 0.980 130 N HN 0.375 nan 8.380 nan 0.000 0.430 131 Y N 1.643 121.889 120.300 -0.089 0.000 2.184 131 Y HA -0.025 4.525 4.550 0.000 0.000 0.290 131 Y C 2.170 178.013 175.900 -0.095 0.000 1.129 131 Y CA 1.207 59.278 58.100 -0.049 0.000 1.144 131 Y CB -0.531 37.946 38.460 0.028 0.000 0.995 131 Y HN -0.031 nan 8.280 nan 0.000 0.513 132 L N -0.089 120.972 121.223 -0.269 0.000 2.141 132 L HA -0.151 4.189 4.340 0.000 0.000 0.209 132 L C 2.548 179.368 176.870 -0.084 0.000 1.094 132 L CA 1.718 56.374 54.840 -0.307 0.000 0.763 132 L CB -0.398 41.482 42.059 -0.299 0.000 0.908 132 L HN 0.131 nan 8.230 nan 0.000 0.437 133 R N -0.263 120.210 120.500 -0.046 0.000 2.156 133 R HA -0.063 4.277 4.340 0.000 0.000 0.207 133 R C 2.115 178.556 176.300 0.235 0.000 1.040 133 R CA 1.509 57.668 56.100 0.098 0.000 1.013 133 R CB 0.055 30.385 30.300 0.049 0.000 0.931 133 R HN 0.363 nan 8.270 nan 0.000 0.465 134 T N -3.734 110.838 114.554 0.029 0.000 2.985 134 T HA 0.157 4.507 4.350 0.000 0.000 0.254 134 T C 0.387 174.787 174.700 -0.500 0.000 1.021 134 T CA 0.330 62.397 62.100 -0.054 0.000 0.957 134 T CB 0.082 68.947 68.868 -0.006 0.000 1.047 134 T HN 0.305 nan 8.240 nan 0.000 0.511 135 N N 1.442 119.712 118.700 -0.718 0.000 2.776 135 N HA -0.174 4.566 4.740 0.000 0.000 0.250 135 N C -0.105 175.233 175.510 -0.286 0.000 1.112 135 N CA 0.763 53.302 53.050 -0.852 0.000 0.733 135 N CB -1.778 35.766 38.487 -1.571 0.000 1.097 135 N HN 0.869 nan 8.380 nan 0.000 0.558 136 S N -1.021 114.625 115.700 -0.090 0.000 2.579 136 S HA 0.465 4.935 4.470 0.000 0.000 0.275 136 S C -2.255 172.430 174.600 0.142 0.000 1.345 136 S CA -1.014 57.209 58.200 0.039 0.000 1.031 136 S CB 0.977 64.227 63.200 0.082 0.000 0.892 136 S HN 0.125 nan 8.310 nan 0.000 0.529 137 P HA 0.174 nan 4.420 nan 0.000 0.264 137 P C -0.172 177.202 177.300 0.123 0.000 1.183 137 P CA 0.148 63.317 63.100 0.115 0.000 0.763 137 P CB 0.631 32.376 31.700 0.074 0.000 0.807 138 S N 2.043 117.790 115.700 0.080 0.000 2.843 138 S HA 0.453 4.923 4.470 0.000 0.000 0.301 138 S C 0.608 175.093 174.600 -0.192 0.000 1.206 138 S CA -0.695 57.484 58.200 -0.034 0.000 0.875 138 S CB 0.350 63.570 63.200 0.034 0.000 1.248 138 S HN 0.342 nan 8.310 nan 0.000 0.555 139 I N -1.405 118.875 120.570 -0.483 0.000 3.883 139 I HA 0.494 4.664 4.170 0.000 0.000 0.326 139 I C -0.853 174.898 176.117 -0.609 0.000 1.283 139 I CA -0.408 60.591 61.300 -0.501 0.000 1.161 139 I CB -0.320 37.340 38.000 -0.566 0.000 1.012 139 I HN 0.248 nan 8.210 nan 0.000 0.421 140 F N 1.445 121.179 119.950 -0.360 0.000 2.379 140 F HA 0.596 5.123 4.527 0.000 0.000 0.332 140 F C 0.217 175.818 175.800 -0.331 0.000 1.096 140 F CA -0.889 56.839 58.000 -0.452 0.000 1.105 140 F CB 1.295 39.757 39.000 -0.897 0.000 1.189 140 F HN -0.325 nan 8.300 nan 0.000 0.515 141 V N 1.888 121.849 119.914 0.079 0.000 2.577 141 V HA 0.371 4.491 4.120 0.000 0.000 0.303 141 V C -0.458 175.736 176.094 0.168 0.000 1.042 141 V CA -0.741 61.616 62.300 0.094 0.000 0.872 141 V CB 1.860 33.717 31.823 0.057 0.000 0.998 141 V HN 0.818 nan 8.190 nan 0.000 0.423 142 S N 3.066 118.854 115.700 0.146 0.000 2.585 142 S HA 0.832 5.302 4.470 0.000 0.000 0.277 142 S C 0.126 174.732 174.600 0.010 0.000 1.241 142 S CA -0.464 57.804 58.200 0.114 0.000 1.041 142 S CB 1.675 64.935 63.200 0.101 0.000 0.987 142 S HN 1.014 nan 8.310 nan 0.000 0.512 143 T N -1.092 113.484 114.554 0.038 0.000 2.843 143 T HA 0.687 5.037 4.350 0.000 0.000 0.302 143 T C -0.760 173.930 174.700 -0.016 0.000 1.232 143 T CA -0.744 61.362 62.100 0.011 0.000 1.009 143 T CB 1.788 70.729 68.868 0.120 0.000 1.254 143 T HN 0.430 nan 8.240 nan 0.000 0.504 144 T N 0.433 114.982 114.554 -0.009 0.000 2.861 144 T HA 0.524 4.874 4.350 0.000 0.000 0.287 144 T C -0.221 174.496 174.700 0.027 0.000 1.003 144 T CA -0.755 61.341 62.100 -0.007 0.000 0.977 144 T CB 0.995 69.886 68.868 0.039 0.000 0.996 144 T HN 0.707 nan 8.240 nan 0.000 0.448 145 R N 1.847 122.366 120.500 0.030 0.000 2.698 145 R HA 0.412 4.752 4.340 0.000 0.000 0.266 145 R C 0.334 176.654 176.300 0.033 0.000 1.026 145 R CA -0.180 55.943 56.100 0.038 0.000 1.102 145 R CB 0.316 30.642 30.300 0.043 0.000 0.978 145 R HN 0.693 nan 8.270 nan 0.000 0.436 146 A N 3.470 126.301 122.820 0.018 0.000 2.354 146 A HA 0.290 4.610 4.320 0.000 0.000 0.269 146 A C -0.119 177.387 177.584 -0.129 0.000 1.109 146 A CA -0.423 51.576 52.037 -0.062 0.000 0.800 146 A CB 0.542 19.526 19.000 -0.026 0.000 1.045 146 A HN 0.673 nan 8.150 nan 0.000 0.489 147 R N 0.646 120.972 120.500 -0.291 0.000 2.407 147 R HA 0.576 4.916 4.340 0.000 0.000 0.303 147 R C -1.686 174.284 176.300 -0.550 0.000 0.981 147 R CA -0.178 55.772 56.100 -0.251 0.000 0.905 147 R CB 1.264 31.518 30.300 -0.078 0.000 1.099 147 R HN 0.739 nan 8.270 nan 0.000 0.459 148 Y N 0.692 121.021 120.300 0.048 0.000 2.553 148 Y HA 0.209 4.759 4.550 0.000 0.000 0.347 148 Y C 0.283 176.206 175.900 0.039 0.000 1.019 148 Y CA -1.285 56.843 58.100 0.047 0.000 1.032 148 Y CB 1.394 39.881 38.460 0.045 0.000 1.284 148 Y HN 0.660 nan 8.280 nan 0.000 0.466 149 N N 0.016 118.833 118.700 0.195 0.000 2.366 149 N HA 0.041 4.781 4.740 0.000 0.000 0.277 149 N C -0.095 175.483 175.510 0.113 0.000 1.275 149 N CA -0.556 52.566 53.050 0.119 0.000 0.964 149 N CB 0.162 38.703 38.487 0.090 0.000 1.167 149 N HN 0.620 nan 8.380 nan 0.000 0.568 150 N N -0.959 117.786 118.700 0.075 0.000 2.551 150 N HA 0.041 4.781 4.740 0.000 0.000 0.199 150 N C 0.449 175.990 175.510 0.050 0.000 1.277 150 N CA 0.360 53.444 53.050 0.056 0.000 0.870 150 N CB -0.145 38.367 38.487 0.041 0.000 1.028 150 N HN 0.518 nan 8.380 nan 0.000 0.452 151 L N -1.615 119.646 121.223 0.064 0.000 2.817 151 L HA 0.354 4.694 4.340 0.000 0.000 0.248 151 L C 0.960 177.863 176.870 0.054 0.000 1.133 151 L CA 0.206 55.078 54.840 0.053 0.000 0.935 151 L CB 0.321 42.413 42.059 0.055 0.000 1.266 151 L HN 0.335 nan 8.230 nan 0.000 0.535 152 G N 1.159 110.004 108.800 0.075 0.000 2.141 152 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 152 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 152 G C 0.022 175.014 174.900 0.154 0.000 0.984 152 G CA -0.273 44.851 45.100 0.039 0.000 0.660 152 G HN 0.171 nan 8.290 nan 0.000 0.525 153 L N 0.857 122.211 121.223 0.218 0.000 2.292 153 L HA 0.518 4.858 4.340 0.000 0.000 0.284 153 L C 0.828 177.894 176.870 0.327 0.000 1.065 153 L CA -0.783 54.204 54.840 0.244 0.000 0.806 153 L CB 1.414 43.556 42.059 0.139 0.000 1.175 153 L HN 0.362 nan 8.230 nan 0.000 0.431 154 E N 4.526 124.903 120.200 0.296 0.000 2.376 154 E HA 0.299 4.649 4.350 0.000 0.000 0.266 154 E C -0.686 175.888 176.600 -0.045 0.000 1.009 154 E CA -0.302 56.066 56.400 -0.053 0.000 0.902 154 E CB 0.753 30.399 29.700 -0.090 0.000 0.972 154 E HN 0.502 nan 8.360 nan 0.000 0.439 155 I N 0.271 120.769 120.570 -0.121 0.000 3.067 155 I HA 0.464 4.634 4.170 0.000 0.000 0.312 155 I C -0.251 175.842 176.117 -0.040 0.000 1.073 155 I CA -1.213 60.066 61.300 -0.036 0.000 1.016 155 I CB 1.802 39.799 38.000 -0.006 0.000 1.227 155 I HN 0.271 nan 8.210 nan 0.000 0.456 156 T N 4.120 118.679 114.554 0.008 0.000 2.905 156 T HA 0.175 4.525 4.350 0.000 0.000 0.299 156 T C -2.188 172.540 174.700 0.046 0.000 1.024 156 T CA -0.132 61.989 62.100 0.036 0.000 1.151 156 T CB -0.242 68.644 68.868 0.029 0.000 0.987 156 T HN 0.521 nan 8.240 nan 0.000 0.535 157 P HA 0.239 nan 4.420 nan 0.000 0.286 157 P C -0.742 176.704 177.300 0.243 0.000 1.292 157 P CA -1.224 61.977 63.100 0.168 0.000 0.842 157 P CB 0.791 32.613 31.700 0.203 0.000 1.207 158 W N 1.425 122.785 121.300 0.101 0.000 2.347 158 W HA 0.141 4.801 4.660 0.000 0.000 0.333 158 W C -0.848 175.710 176.519 0.065 0.000 1.383 158 W CA 1.354 58.729 57.345 0.050 0.000 1.283 158 W CB -0.084 29.401 29.460 0.042 0.000 1.253 158 W HN 0.168 nan 8.180 nan 0.000 0.563 159 T N 8.619 122.790 114.554 -0.638 0.000 2.861 159 T HA 0.318 4.668 4.350 0.000 0.000 0.287 159 T C -2.511 171.361 174.700 -1.380 0.000 1.003 159 T CA -1.440 60.111 62.100 -0.916 0.000 0.977 159 T CB 1.671 70.170 68.868 -0.614 0.000 0.996 159 T HN 0.120 nan 8.240 nan 0.000 0.448 160 P HA 0.155 nan 4.420 nan 0.000 0.267 160 P C 0.376 177.277 177.300 -0.666 0.000 1.200 160 P CA -0.009 62.525 63.100 -0.943 0.000 0.772 160 P CB 0.453 31.807 31.700 -0.575 0.000 0.855 161 H N 0.034 118.849 119.070 -0.425 0.000 2.462 161 H HA -0.080 4.476 4.556 0.000 0.000 0.292 161 H C 1.691 176.892 175.328 -0.212 0.000 1.049 161 H CA 1.312 57.180 56.048 -0.300 0.000 1.334 161 H CB 0.080 29.716 29.762 -0.209 0.000 1.404 161 H HN 0.433 nan 8.280 nan 0.000 0.544 162 S N 0.395 116.068 115.700 -0.045 0.000 2.603 162 S HA 0.133 4.603 4.470 0.000 0.000 0.220 162 S C 2.195 176.735 174.600 -0.100 0.000 0.967 162 S CA 0.224 58.407 58.200 -0.028 0.000 0.920 162 S CB 0.126 63.357 63.200 0.052 0.000 0.773 162 S HN 0.442 nan 8.310 nan 0.000 0.529 163 A N 3.261 125.941 122.820 -0.234 0.000 1.971 163 A HA -0.249 4.071 4.320 0.000 0.000 0.222 163 A C 1.829 179.302 177.584 -0.186 0.000 1.182 163 A CA 2.083 53.932 52.037 -0.313 0.000 0.649 163 A CB -1.149 17.487 19.000 -0.607 0.000 0.818 163 A HN 0.737 nan 8.150 nan 0.000 0.458 164 N N -0.034 118.584 118.700 -0.137 0.000 2.461 164 N HA 0.046 4.786 4.740 0.000 0.000 0.188 164 N C -0.685 174.808 175.510 -0.027 0.000 1.134 164 N CA 0.237 53.246 53.050 -0.069 0.000 0.878 164 N CB -0.024 38.425 38.487 -0.062 0.000 0.972 164 N HN 0.637 nan 8.380 nan 0.000 0.456 165 N N 1.290 119.973 118.700 -0.029 0.000 2.417 165 N HA 0.284 5.024 4.740 0.000 0.000 0.274 165 N C -0.623 174.884 175.510 -0.006 0.000 0.987 165 N CA -0.748 52.294 53.050 -0.013 0.000 0.912 165 N CB 0.876 39.352 38.487 -0.017 0.000 1.177 165 N HN 0.009 nan 8.380 nan 0.000 0.490 166 N N 0.426 119.120 118.700 -0.009 0.000 2.615 166 N HA -0.265 4.475 4.740 0.000 0.000 0.167 166 N C -0.670 174.812 175.510 -0.047 0.000 0.858 166 N CA 0.667 53.695 53.050 -0.037 0.000 0.890 166 N CB -0.358 38.108 38.487 -0.035 0.000 0.837 166 N HN 0.388 nan 8.380 nan 0.000 0.671 167 I N 1.382 121.895 120.570 -0.096 0.000 2.312 167 I HA 0.431 4.601 4.170 0.000 0.000 0.291 167 I C 0.426 176.539 176.117 -0.008 0.000 1.031 167 I CA -0.023 61.205 61.300 -0.120 0.000 1.293 167 I CB 0.510 38.387 38.000 -0.204 0.000 1.403 167 I HN 0.327 nan 8.210 nan 0.000 0.484 168 I N 6.120 126.698 120.570 0.012 0.000 2.769 168 I HA 0.457 4.627 4.170 0.000 0.000 0.298 168 I C -1.444 174.733 176.117 0.100 0.000 1.128 168 I CA -0.607 60.792 61.300 0.164 0.000 1.031 168 I CB 2.215 40.362 38.000 0.245 0.000 1.235 168 I HN 0.337 nan 8.210 nan 0.000 0.423 169 Y N 4.605 125.106 120.300 0.335 0.000 2.468 169 Y HA 0.536 5.086 4.550 0.000 0.000 0.342 169 Y C -0.108 175.853 175.900 0.101 0.000 1.021 169 Y CA -0.673 57.518 58.100 0.151 0.000 1.079 169 Y CB 1.633 39.985 38.460 -0.180 0.000 1.226 169 Y HN 0.372 nan 8.280 nan 0.000 0.460 170 R N 3.028 123.543 120.500 0.025 0.000 2.396 170 R HA 0.337 4.677 4.340 0.000 0.000 0.292 170 R C -1.717 174.371 176.300 -0.353 0.000 1.240 170 R CA -0.475 55.401 56.100 -0.374 0.000 1.270 170 R CB 0.011 30.021 30.300 -0.483 0.000 1.108 170 R HN 0.689 nan 8.270 nan 0.000 0.573 171 Y N 1.265 121.494 120.300 -0.117 0.000 2.346 171 Y HA 0.055 4.605 4.550 0.000 0.000 0.330 171 Y C 0.674 176.504 175.900 -0.116 0.000 1.178 171 Y CA 0.116 58.206 58.100 -0.017 0.000 1.331 171 Y CB 0.804 39.392 38.460 0.213 0.000 1.253 171 Y HN 0.444 nan 8.280 nan 0.000 0.529 172 E N 3.806 124.042 120.200 0.061 0.000 2.133 172 E HA 0.548 4.898 4.350 0.000 0.000 0.274 172 E C -1.566 175.016 176.600 -0.029 0.000 0.930 172 E CA -0.456 55.897 56.400 -0.079 0.000 0.770 172 E CB 0.675 30.316 29.700 -0.100 0.000 1.104 172 E HN 0.598 nan 8.360 nan 0.000 0.403 173 I N 4.006 124.477 120.570 -0.164 0.000 2.608 173 I HA 0.400 4.570 4.170 0.000 0.000 0.295 173 I C -1.166 174.762 176.117 -0.315 0.000 1.049 173 I CA -0.725 60.535 61.300 -0.066 0.000 1.063 173 I CB 1.610 39.601 38.000 -0.014 0.000 1.248 173 I HN 0.486 nan 8.210 nan 0.000 0.424 174 F N 4.429 124.544 119.950 0.275 0.000 2.659 174 F HA 0.765 5.292 4.527 0.000 0.000 0.342 174 F C 0.045 176.030 175.800 0.309 0.000 1.168 174 F CA -0.382 57.802 58.000 0.307 0.000 1.003 174 F CB 1.759 41.010 39.000 0.419 0.000 1.267 174 F HN 0.463 nan 8.300 nan 0.000 0.463 175 A N 3.987 126.947 122.820 0.234 0.000 2.566 175 A HA 0.956 5.276 4.320 0.000 0.000 0.292 175 A C -3.046 174.523 177.584 -0.025 0.000 1.112 175 A CA -1.804 50.151 52.037 -0.138 0.000 0.707 175 A CB 2.174 20.806 19.000 -0.613 0.000 1.302 175 A HN 0.265 nan 8.150 nan 0.000 0.409 176 P HA 0.482 nan 4.420 nan 0.000 0.284 176 P C 0.736 178.097 177.300 0.102 0.000 1.253 176 P CA 1.425 64.519 63.100 -0.011 0.000 0.800 176 P CB 1.208 32.877 31.700 -0.052 0.000 0.961 177 G N 1.625 110.497 108.800 0.119 0.000 2.539 177 G HA2 0.257 4.217 3.960 0.000 0.000 0.256 177 G HA3 0.257 4.217 3.960 0.000 0.000 0.256 177 G C 0.024 174.927 174.900 0.005 0.000 1.233 177 G CA 0.440 45.611 45.100 0.119 0.000 0.936 177 G HN 1.284 nan 8.290 nan 0.000 0.571 178 G N -2.128 106.559 108.800 -0.189 0.000 2.697 178 G HA2 0.366 4.326 3.960 0.000 0.000 0.686 178 G HA3 0.366 4.326 3.960 0.000 0.000 0.686 178 G C -0.503 174.232 174.900 -0.274 0.000 1.179 178 G CA 0.009 44.647 45.100 -0.770 0.000 0.765 178 G HN 1.573 nan 8.290 nan 0.000 0.649 179 I N 1.251 121.679 120.570 -0.237 0.000 2.395 179 I HA 0.236 4.406 4.170 0.000 0.000 0.289 179 I C 0.229 176.294 176.117 -0.087 0.000 1.023 179 I CA -0.441 60.817 61.300 -0.070 0.000 1.350 179 I CB 1.490 39.480 38.000 -0.016 0.000 1.409 179 I HN 0.479 nan 8.210 nan 0.000 0.507 180 D N 7.283 127.662 120.400 -0.035 0.000 2.453 180 D HA 0.100 4.740 4.640 0.000 0.000 0.223 180 D C 1.155 177.456 176.300 0.001 0.000 1.183 180 D CA -0.171 53.822 54.000 -0.012 0.000 0.933 180 D CB 0.690 41.502 40.800 0.020 0.000 1.038 180 D HN 0.301 nan 8.370 nan 0.000 0.513 181 I N 3.541 124.127 120.570 0.027 0.000 2.163 181 I HA -0.279 3.891 4.170 0.000 0.000 0.243 181 I C 2.098 178.298 176.117 0.139 0.000 1.085 181 I CA 0.976 62.356 61.300 0.135 0.000 1.347 181 I CB -1.217 36.847 38.000 0.107 0.000 1.044 181 I HN 0.453 nan 8.210 nan 0.000 0.408 182 N N 1.563 120.300 118.700 0.062 0.000 2.104 182 N HA -0.167 4.573 4.740 0.000 0.000 0.190 182 N C 1.686 177.211 175.510 0.025 0.000 1.024 182 N CA 2.045 55.121 53.050 0.043 0.000 0.853 182 N CB -0.104 38.393 38.487 0.017 0.000 1.008 182 N HN 0.317 nan 8.380 nan 0.000 0.424 183 A N -1.164 121.667 122.820 0.017 0.000 2.072 183 A HA 0.132 4.452 4.320 0.000 0.000 0.216 183 A C 2.159 179.794 177.584 0.085 0.000 1.156 183 A CA 1.103 53.162 52.037 0.038 0.000 0.701 183 A CB -0.257 18.764 19.000 0.035 0.000 0.816 183 A HN 0.363 nan 8.150 nan 0.000 0.458 184 S N -0.997 114.634 115.700 -0.115 0.000 2.439 184 S HA 0.312 4.782 4.470 0.000 0.000 0.224 184 S C 0.033 174.191 174.600 -0.737 0.000 1.029 184 S CA 0.282 58.178 58.200 -0.506 0.000 0.946 184 S CB -0.124 62.610 63.200 -0.777 0.000 0.797 184 S HN 0.442 nan 8.310 nan 0.000 0.504 185 F N 0.806 120.717 119.950 -0.065 0.000 2.611 185 F HA 0.538 5.065 4.527 0.000 0.000 0.324 185 F C 0.416 176.141 175.800 -0.126 0.000 1.061 185 F CA -1.148 56.793 58.000 -0.099 0.000 0.954 185 F CB 1.041 39.977 39.000 -0.108 0.000 1.301 185 F HN -0.265 nan 8.300 nan 0.000 0.482 186 S N 0.775 116.488 115.700 0.022 0.000 2.617 186 S HA 0.287 4.757 4.470 0.000 0.000 0.269 186 S C 1.187 175.704 174.600 -0.138 0.000 1.292 186 S CA -0.768 57.326 58.200 -0.177 0.000 1.010 186 S CB 1.511 64.425 63.200 -0.477 0.000 0.944 186 S HN 0.695 nan 8.310 nan 0.000 0.536 187 R N 1.368 121.779 120.500 -0.148 0.000 2.064 187 R HA -0.019 4.321 4.340 0.000 0.000 0.228 187 R C 0.649 176.976 176.300 0.045 0.000 1.144 187 R CA 1.302 57.376 56.100 -0.043 0.000 0.932 187 R CB -0.330 29.955 30.300 -0.025 0.000 0.833 187 R HN 0.500 nan 8.270 nan 0.000 0.429 188 N N 0.369 119.122 118.700 0.088 0.000 2.449 188 N HA 0.016 4.756 4.740 0.000 0.000 0.191 188 N C -0.752 174.988 175.510 0.383 0.000 1.161 188 N CA 0.373 53.604 53.050 0.301 0.000 0.863 188 N CB 0.112 38.776 38.487 0.295 0.000 0.980 188 N HN 0.385 nan 8.380 nan 0.000 0.458 189 H N -0.867 118.062 119.070 -0.235 0.000 2.651 189 H HA 0.203 4.759 4.556 0.000 0.000 0.353 189 H C 0.115 174.851 175.328 -0.987 0.000 1.178 189 H CA -1.133 54.634 56.048 -0.468 0.000 1.224 189 H CB 1.397 30.960 29.762 -0.331 0.000 1.702 189 H HN -0.013 nan 8.280 nan 0.000 0.550 190 N N 2.212 120.457 118.700 -0.759 0.000 2.345 190 N HA -0.055 4.685 4.740 0.000 0.000 0.243 190 N C -2.080 173.186 175.510 -0.407 0.000 1.246 190 N CA -0.547 52.117 53.050 -0.643 0.000 0.863 190 N CB 0.649 39.019 38.487 -0.196 0.000 1.096 190 N HN 0.426 nan 8.380 nan 0.000 0.446 191 P HA 0.169 nan 4.420 nan 0.000 0.221 191 P C -0.726 176.468 177.300 -0.177 0.000 1.854 191 P CA -0.281 62.631 63.100 -0.313 0.000 0.985 191 P CB -0.862 30.638 31.700 -0.334 0.000 1.711 192 F N -0.643 119.233 119.950 -0.124 0.000 2.547 192 F HA -0.205 4.322 4.527 0.000 0.000 0.192 192 F C -1.457 174.248 175.800 -0.157 0.000 1.038 192 F CA -0.216 57.722 58.000 -0.103 0.000 0.852 192 F CB -1.985 36.971 39.000 -0.075 0.000 0.753 192 F HN 0.228 nan 8.300 nan 0.000 0.840 193 P HA 0.089 nan 4.420 nan 0.000 0.293 193 P C -0.217 177.033 177.300 -0.084 0.000 1.304 193 P CA -0.744 62.275 63.100 -0.136 0.000 0.767 193 P CB 0.659 32.240 31.700 -0.198 0.000 1.247 194 N N 0.849 119.453 118.700 -0.159 0.000 2.422 194 N HA -0.014 4.726 4.740 0.000 0.000 0.264 194 N C 0.766 176.216 175.510 -0.099 0.000 1.063 194 N CA -0.257 52.689 53.050 -0.173 0.000 0.959 194 N CB 0.518 38.688 38.487 -0.529 0.000 1.087 194 N HN 0.189 nan 8.380 nan 0.000 0.483 195 Q N 1.986 121.776 119.800 -0.017 0.000 2.364 195 Q HA -0.117 4.223 4.340 0.000 0.000 0.209 195 Q C 0.018 176.016 176.000 -0.003 0.000 0.977 195 Q CA 1.227 57.033 55.803 0.005 0.000 0.885 195 Q CB 0.057 28.811 28.738 0.027 0.000 0.941 195 Q HN 0.677 nan 8.270 nan 0.000 0.464 196 D N 0.419 120.808 120.400 -0.020 0.000 2.328 196 D HA 0.018 4.658 4.640 0.000 0.000 0.221 196 D C 0.013 176.280 176.300 -0.054 0.000 1.072 196 D CA 0.094 54.088 54.000 -0.010 0.000 0.850 196 D CB 0.189 41.013 40.800 0.038 0.000 0.922 196 D HN 0.249 nan 8.370 nan 0.000 0.516 197 E N 0.599 120.741 120.200 -0.096 0.000 2.343 197 E HA 0.222 4.572 4.350 0.000 0.000 0.269 197 E C -0.670 175.897 176.600 -0.055 0.000 1.047 197 E CA -0.420 55.914 56.400 -0.110 0.000 0.874 197 E CB 0.705 30.308 29.700 -0.161 0.000 1.033 197 E HN -0.142 nan 8.360 nan 0.000 0.409 198 I N 3.805 124.348 120.570 -0.044 0.000 2.439 198 I HA 0.177 4.347 4.170 0.000 0.000 0.285 198 I C -0.477 175.564 176.117 -0.127 0.000 1.021 198 I CA -0.536 60.706 61.300 -0.097 0.000 1.091 198 I CB 1.280 39.248 38.000 -0.054 0.000 1.242 198 I HN 0.464 nan 8.210 nan 0.000 0.439 199 T N 6.525 120.965 114.554 -0.191 0.000 2.837 199 T HA 0.574 4.924 4.350 0.000 0.000 0.285 199 T C -0.423 174.124 174.700 -0.255 0.000 0.984 199 T CA -0.180 61.864 62.100 -0.093 0.000 1.049 199 T CB 0.741 69.585 68.868 -0.041 0.000 0.947 199 T HN 0.113 nan 8.240 nan 0.000 0.472 200 F N 3.865 123.856 119.950 0.068 0.000 2.382 200 F HA 0.368 4.895 4.527 0.000 0.000 0.361 200 F C -2.277 173.537 175.800 0.024 0.000 1.109 200 F CA -2.650 55.366 58.000 0.027 0.000 1.031 200 F CB 1.465 40.441 39.000 -0.040 0.000 1.234 200 F HN 0.289 nan 8.300 nan 0.000 0.445 201 P HA 0.222 nan 4.420 nan 0.000 0.271 201 P C 0.741 177.927 177.300 -0.190 0.000 1.226 201 P CA 0.591 63.663 63.100 -0.046 0.000 0.765 201 P CB 0.989 32.659 31.700 -0.049 0.000 0.835 202 G N 2.400 111.033 108.800 -0.280 0.000 2.176 202 G HA2 0.022 3.982 3.960 0.000 0.000 0.253 202 G HA3 0.022 3.982 3.960 0.000 0.000 0.253 202 G C 0.583 175.367 174.900 -0.193 0.000 0.979 202 G CA 0.234 45.141 45.100 -0.321 0.000 0.641 202 G HN 0.981 nan 8.290 nan 0.000 0.530 203 G N -1.002 107.749 108.800 -0.081 0.000 2.642 203 G HA2 0.119 4.079 3.960 0.000 0.000 0.231 203 G HA3 0.119 4.079 3.960 0.000 0.000 0.231 203 G C -0.297 174.569 174.900 -0.057 0.000 1.338 203 G CA 0.119 45.207 45.100 -0.019 0.000 0.883 203 G HN 1.438 nan 8.290 nan 0.000 0.570 204 I N 0.211 120.756 120.570 -0.041 0.000 2.686 204 I HA 0.487 4.657 4.170 0.000 0.000 0.295 204 I C 0.561 176.699 176.117 0.035 0.000 1.114 204 I CA -0.866 60.376 61.300 -0.096 0.000 1.038 204 I CB 2.178 40.080 38.000 -0.164 0.000 1.238 204 I HN 0.573 nan 8.210 nan 0.000 0.420 205 R N 4.815 125.426 120.500 0.184 0.000 2.490 205 R HA 0.266 4.606 4.340 0.000 0.000 0.278 205 R C -1.696 174.661 176.300 0.095 0.000 1.069 205 R CA -1.477 54.712 56.100 0.149 0.000 1.080 205 R CB 0.418 30.828 30.300 0.183 0.000 1.030 205 R HN 0.301 nan 8.270 nan 0.000 0.491 206 P HA -0.257 nan 4.420 nan 0.000 0.216 206 P C 0.633 177.867 177.300 -0.111 0.000 1.150 206 P CA 1.433 64.460 63.100 -0.122 0.000 0.843 206 P CB -0.006 31.610 31.700 -0.141 0.000 0.787 207 E N -1.116 118.952 120.200 -0.221 0.000 2.396 207 E HA -0.172 4.178 4.350 0.000 0.000 0.200 207 E C 0.739 177.079 176.600 -0.435 0.000 1.023 207 E CA 0.893 57.061 56.400 -0.387 0.000 0.857 207 E CB -1.000 28.340 29.700 -0.599 0.000 0.775 207 E HN 0.264 nan 8.360 nan 0.000 0.525 208 F N 0.820 120.804 119.950 0.056 0.000 2.695 208 F HA 0.342 4.869 4.527 0.000 0.000 0.303 208 F C 0.687 176.713 175.800 0.376 0.000 1.091 208 F CA -0.336 57.784 58.000 0.199 0.000 1.300 208 F CB 0.474 39.506 39.000 0.054 0.000 1.071 208 F HN -0.110 nan 8.300 nan 0.000 0.578 209 I N 0.724 121.514 120.570 0.366 0.000 2.291 209 I HA 0.229 4.399 4.170 0.000 0.000 0.290 209 I C 1.426 177.579 176.117 0.060 0.000 1.050 209 I CA -0.211 61.230 61.300 0.235 0.000 1.245 209 I CB 1.296 39.396 38.000 0.167 0.000 1.405 209 I HN 0.029 nan 8.210 nan 0.000 0.478 210 R N 4.123 124.508 120.500 -0.191 0.000 2.062 210 R HA -0.025 4.316 4.340 0.000 0.000 0.229 210 R C 0.654 176.769 176.300 -0.308 0.000 1.128 210 R CA 1.350 57.030 56.100 -0.699 0.000 0.960 210 R CB 0.342 29.984 30.300 -1.097 0.000 0.855 210 R HN 0.812 nan 8.270 nan 0.000 0.432 211 S N -2.525 113.161 115.700 -0.023 0.000 2.727 211 S HA 0.456 4.926 4.470 0.000 0.000 0.278 211 S C -0.840 173.920 174.600 0.267 0.000 1.186 211 S CA -0.675 57.642 58.200 0.194 0.000 0.836 211 S CB 2.091 65.358 63.200 0.113 0.000 1.186 211 S HN 0.046 nan 8.310 nan 0.000 0.499 212 T N 0.338 115.031 114.554 0.233 0.000 2.957 212 T HA 0.532 4.882 4.350 0.000 0.000 0.336 212 T C -2.363 172.475 174.700 0.230 0.000 1.462 212 T CA -0.450 61.617 62.100 -0.054 0.000 1.073 212 T CB 0.806 69.255 68.868 -0.697 0.000 1.319 212 T HN 0.521 nan 8.240 nan 0.000 0.485 213 Y N 2.292 122.553 120.300 -0.065 0.000 2.320 213 Y HA 0.477 5.027 4.550 0.000 0.000 0.334 213 Y C 0.654 176.478 175.900 -0.127 0.000 1.055 213 Y CA -1.626 56.393 58.100 -0.135 0.000 1.143 213 Y CB 1.230 39.516 38.460 -0.290 0.000 1.193 213 Y HN 0.659 nan 8.280 nan 0.000 0.477 214 E N 3.729 123.940 120.200 0.020 0.000 2.081 214 E HA 0.285 4.635 4.350 0.000 0.000 0.281 214 E C -1.714 174.758 176.600 -0.214 0.000 0.986 214 E CA -0.347 55.983 56.400 -0.117 0.000 0.796 214 E CB 0.457 30.269 29.700 0.187 0.000 1.085 214 E HN 0.515 nan 8.360 nan 0.000 0.398 215 Y N 2.463 122.737 120.300 -0.044 0.000 2.361 215 Y HA 0.301 4.851 4.550 0.000 0.000 0.332 215 Y C -0.023 176.023 175.900 0.242 0.000 1.101 215 Y CA -0.470 57.684 58.100 0.091 0.000 1.137 215 Y CB 1.540 40.076 38.460 0.127 0.000 1.207 215 Y HN 0.498 nan 8.280 nan 0.000 0.463 216 H N 2.487 121.632 119.070 0.126 0.000 2.970 216 H HA 0.208 4.764 4.556 0.000 0.000 0.315 216 H C -0.623 174.753 175.328 0.080 0.000 0.992 216 H CA -1.056 55.032 56.048 0.067 0.000 1.363 216 H CB 0.763 30.545 29.762 0.033 0.000 1.532 216 H HN 0.806 nan 8.280 nan 0.000 0.514 217 N N 2.186 120.971 118.700 0.142 0.000 2.738 217 N HA -0.229 4.511 4.740 0.000 0.000 0.249 217 N C 1.062 176.632 175.510 0.100 0.000 1.047 217 N CA 0.754 53.856 53.050 0.087 0.000 0.707 217 N CB -0.700 37.828 38.487 0.068 0.000 0.937 217 N HN 1.099 nan 8.380 nan 0.000 0.545 218 G N -1.105 107.772 108.800 0.127 0.000 2.162 218 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 218 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 218 G C -0.218 174.838 174.900 0.259 0.000 0.976 218 G CA 0.609 45.778 45.100 0.115 0.000 0.655 218 G HN 0.556 nan 8.290 nan 0.000 0.533 219 E N -0.297 120.083 120.200 0.300 0.000 2.176 219 E HA 0.546 4.896 4.350 0.000 0.000 0.267 219 E C 0.545 177.224 176.600 0.132 0.000 0.893 219 E CA -0.955 55.577 56.400 0.220 0.000 0.761 219 E CB 1.431 31.192 29.700 0.102 0.000 1.133 219 E HN 0.336 nan 8.360 nan 0.000 0.409 220 I N 3.238 123.781 120.570 -0.044 0.000 2.683 220 I HA -0.104 4.066 4.170 0.000 0.000 0.286 220 I C 0.810 176.758 176.117 -0.281 0.000 1.175 220 I CA 0.305 61.363 61.300 -0.402 0.000 1.429 220 I CB 0.557 38.264 38.000 -0.488 0.000 1.371 220 I HN 0.483 nan 8.210 nan 0.000 0.569 221 V N 5.766 125.479 119.914 -0.334 0.000 3.359 221 V HA 0.223 4.343 4.120 0.000 0.000 0.245 221 V C 0.543 176.461 176.094 -0.292 0.000 1.247 221 V CA 0.408 62.514 62.300 -0.324 0.000 1.145 221 V CB 0.369 31.862 31.823 -0.551 0.000 0.906 221 V HN 0.790 nan 8.190 nan 0.000 0.464 222 R N -0.621 119.706 120.500 -0.288 0.000 2.692 222 R HA 0.559 4.899 4.340 0.000 0.000 0.269 222 R C -2.145 173.983 176.300 -0.286 0.000 1.030 222 R CA -0.609 55.298 56.100 -0.322 0.000 0.882 222 R CB 2.083 32.143 30.300 -0.399 0.000 1.250 222 R HN 0.131 nan 8.270 nan 0.000 0.465 223 I N 2.573 122.951 120.570 -0.319 0.000 2.439 223 I HA 0.328 4.498 4.170 0.000 0.000 0.283 223 I C -1.112 174.947 176.117 -0.097 0.000 1.023 223 I CA -0.574 60.661 61.300 -0.109 0.000 1.100 223 I CB 1.320 39.259 38.000 -0.101 0.000 1.238 223 I HN 0.492 nan 8.210 nan 0.000 0.445 224 W N 6.981 128.353 121.300 0.120 0.000 2.381 224 W HA 0.550 5.210 4.660 0.000 0.000 0.329 224 W C -0.188 176.454 176.519 0.205 0.000 1.157 224 W CA -0.412 57.044 57.345 0.185 0.000 1.240 224 W CB 1.013 30.582 29.460 0.182 0.000 1.199 224 W HN 0.094 nan 8.180 nan 0.000 0.579 225 I N 3.025 123.786 120.570 0.318 0.000 2.509 225 I HA 0.132 4.302 4.170 0.000 0.000 0.293 225 I C -0.506 175.402 176.117 -0.347 0.000 1.020 225 I CA -1.050 60.173 61.300 -0.129 0.000 1.088 225 I CB 1.625 39.331 38.000 -0.490 0.000 1.267 225 I HN 0.373 nan 8.210 nan 0.000 0.430 226 N N 8.699 127.053 118.700 -0.577 0.000 2.500 226 N HA 0.274 5.014 4.740 0.000 0.000 0.236 226 N C -1.607 173.711 175.510 -0.319 0.000 1.022 226 N CA -2.206 50.426 53.050 -0.696 0.000 0.935 226 N CB 1.258 39.089 38.487 -1.093 0.000 1.147 226 N HN 0.274 nan 8.380 nan 0.000 0.512 227 P HA -0.130 nan 4.420 nan 0.000 0.218 227 P C 0.056 177.389 177.300 0.055 0.000 1.148 227 P CA 1.208 64.303 63.100 -0.008 0.000 0.822 227 P CB 0.342 32.147 31.700 0.176 0.000 0.784 228 N N -0.819 117.900 118.700 0.032 0.000 2.449 228 N HA -0.020 4.720 4.740 0.000 0.000 0.191 228 N C 0.433 175.921 175.510 -0.037 0.000 1.161 228 N CA -0.101 52.954 53.050 0.009 0.000 0.863 228 N CB -0.580 37.924 38.487 0.028 0.000 0.980 228 N HN 0.167 nan 8.380 nan 0.000 0.458 229 F N 1.767 121.614 119.950 -0.171 0.000 2.602 229 F HA -0.074 4.453 4.527 0.000 0.000 0.367 229 F C 1.754 177.466 175.800 -0.146 0.000 1.126 229 F CA -0.655 57.242 58.000 -0.172 0.000 1.321 229 F CB 0.579 39.497 39.000 -0.137 0.000 1.094 229 F HN -0.132 nan 8.300 nan 0.000 0.594 230 I N 3.399 123.329 120.570 -1.068 0.000 2.181 230 I HA -0.325 3.845 4.170 0.000 0.000 0.247 230 I C 0.807 176.549 176.117 -0.624 0.000 1.081 230 I CA 1.757 62.542 61.300 -0.858 0.000 1.340 230 I CB -0.608 36.848 38.000 -0.906 0.000 1.036 230 I HN 0.663 nan 8.210 nan 0.000 0.417 231 N N -0.294 117.953 118.700 -0.755 0.000 2.841 231 N HA 0.269 5.009 4.740 0.000 0.000 0.257 231 N C -2.074 173.472 175.510 0.059 0.000 1.396 231 N CA -2.216 50.694 53.050 -0.234 0.000 0.823 231 N CB 0.770 39.161 38.487 -0.160 0.000 1.162 231 N HN -0.002 nan 8.380 nan 0.000 0.503 232 P HA -0.154 nan 4.420 nan 0.000 0.220 232 P C 1.363 178.741 177.300 0.130 0.000 1.144 232 P CA 0.941 64.128 63.100 0.145 0.000 0.800 232 P CB 0.226 31.981 31.700 0.092 0.000 0.772 233 S N -0.323 115.424 115.700 0.079 0.000 2.419 233 S HA -0.166 4.304 4.470 0.000 0.000 0.235 233 S C 1.835 176.479 174.600 0.073 0.000 1.019 233 S CA 2.055 60.292 58.200 0.062 0.000 0.982 233 S CB -1.751 61.467 63.200 0.031 0.000 0.789 233 S HN 0.371 nan 8.310 nan 0.000 0.490 234 T N -0.877 113.735 114.554 0.097 0.000 3.086 234 T HA 0.327 4.677 4.350 0.000 0.000 0.250 234 T C 1.623 176.368 174.700 0.076 0.000 1.074 234 T CA -0.023 62.121 62.100 0.073 0.000 0.988 234 T CB -0.472 68.422 68.868 0.044 0.000 0.988 234 T HN 0.387 nan 8.240 nan 0.000 0.530 235 L N 1.034 122.329 121.223 0.121 0.000 2.263 235 L HA -0.111 4.229 4.340 0.000 0.000 0.216 235 L C 2.667 179.612 176.870 0.124 0.000 1.111 235 L CA 1.205 56.112 54.840 0.112 0.000 0.773 235 L CB -0.742 41.438 42.059 0.201 0.000 0.906 235 L HN 0.361 nan 8.230 nan 0.000 0.439 236 N N 0.495 119.261 118.700 0.110 0.000 2.106 236 N HA -0.176 4.564 4.740 0.000 0.000 0.188 236 N C 1.229 176.785 175.510 0.077 0.000 1.029 236 N CA 1.324 54.430 53.050 0.094 0.000 0.848 236 N CB -0.062 38.467 38.487 0.070 0.000 1.007 236 N HN 0.243 nan 8.380 nan 0.000 0.423 237 D N -0.096 120.340 120.400 0.060 0.000 2.403 237 D HA -0.060 4.580 4.640 0.000 0.000 0.227 237 D C -0.083 176.265 176.300 0.080 0.000 0.995 237 D CA 0.170 54.205 54.000 0.059 0.000 0.928 237 D CB -0.253 40.570 40.800 0.039 0.000 0.887 237 D HN 0.051 nan 8.370 nan 0.000 0.529 238 V N 2.586 122.550 119.914 0.085 0.000 2.416 238 V HA -0.060 4.060 4.120 0.000 0.000 0.267 238 V C 1.052 177.223 176.094 0.130 0.000 1.007 238 V CA -0.111 62.255 62.300 0.110 0.000 1.102 238 V CB -0.569 31.317 31.823 0.105 0.000 1.035 238 V HN 0.178 nan 8.190 nan 0.000 0.473 239 S N 4.155 119.947 115.700 0.154 0.000 2.596 239 S HA 0.740 5.210 4.470 0.000 0.000 0.260 239 S C 0.356 175.060 174.600 0.173 0.000 1.336 239 S CA 0.043 58.335 58.200 0.152 0.000 0.993 239 S CB 1.539 64.845 63.200 0.176 0.000 0.923 239 S HN 1.517 nan 8.310 nan 0.000 0.567 240 G N -0.226 108.634 108.800 0.100 0.000 2.347 240 G HA2 0.446 4.406 3.960 0.000 0.000 0.303 240 G HA3 0.446 4.406 3.960 0.000 0.000 0.303 240 G C -3.488 171.372 174.900 -0.066 0.000 1.481 240 G CA -1.105 43.981 45.100 -0.024 0.000 0.914 240 G HN 0.669 nan 8.290 nan 0.000 0.638 241 P HA 0.377 nan 4.420 nan 0.000 0.269 241 P C 0.330 177.578 177.300 -0.087 0.000 1.215 241 P CA -0.157 62.884 63.100 -0.100 0.000 0.780 241 P CB 0.693 32.310 31.700 -0.138 0.000 0.898 242 S N 1.285 116.952 115.700 -0.054 0.000 2.601 242 S HA 0.232 4.702 4.470 0.000 0.000 0.271 242 S C 0.445 175.011 174.600 -0.057 0.000 1.305 242 S CA -0.700 57.473 58.200 -0.045 0.000 1.022 242 S CB 0.239 63.424 63.200 -0.025 0.000 0.940 242 S HN 0.559 nan 8.310 nan 0.000 0.525 243 N N -0.318 118.349 118.700 -0.055 0.000 2.818 243 N HA -0.135 4.605 4.740 0.000 0.000 0.250 243 N C -1.124 174.337 175.510 -0.081 0.000 1.108 243 N CA 0.782 53.798 53.050 -0.058 0.000 0.745 243 N CB -1.220 37.240 38.487 -0.046 0.000 1.104 243 N HN 0.732 nan 8.380 nan 0.000 0.557 244 I N 1.143 121.650 120.570 -0.104 0.000 2.439 244 I HA 0.119 4.289 4.170 0.000 0.000 0.283 244 I C 0.427 176.456 176.117 -0.148 0.000 1.023 244 I CA -0.758 60.456 61.300 -0.144 0.000 1.100 244 I CB 1.746 39.628 38.000 -0.197 0.000 1.238 244 I HN 0.018 nan 8.210 nan 0.000 0.445 245 S N 4.515 120.126 115.700 -0.149 0.000 2.885 245 S HA -0.097 4.373 4.470 0.000 0.000 0.334 245 S C 0.095 174.585 174.600 -0.183 0.000 1.224 245 S CA -0.165 57.944 58.200 -0.151 0.000 1.080 245 S CB 0.147 63.248 63.200 -0.165 0.000 0.801 245 S HN 0.669 nan 8.310 nan 0.000 0.510 246 K N 3.824 124.157 120.400 -0.112 0.000 2.265 246 K HA 0.334 4.654 4.320 0.000 0.000 0.242 246 K C -0.592 176.001 176.600 -0.012 0.000 1.137 246 K CA -0.490 55.757 56.287 -0.066 0.000 1.082 246 K CB 0.056 32.563 32.500 0.011 0.000 1.731 246 K HN 0.617 nan 8.250 nan 0.000 0.392 247 V N 3.122 122.936 119.914 -0.167 0.000 2.924 247 V HA 0.143 4.263 4.120 0.000 0.000 0.305 247 V C 0.098 176.322 176.094 0.216 0.000 1.073 247 V CA -0.235 62.006 62.300 -0.099 0.000 1.098 247 V CB 0.420 31.913 31.823 -0.550 0.000 1.000 247 V HN 0.395 nan 8.190 nan 0.000 0.484 248 F N 2.390 122.427 119.950 0.146 0.000 2.388 248 F HA 0.372 4.899 4.527 0.000 0.000 0.358 248 F C -0.010 176.096 175.800 0.509 0.000 1.122 248 F CA -1.093 57.089 58.000 0.303 0.000 1.056 248 F CB 0.939 40.072 39.000 0.222 0.000 1.155 248 F HN 0.636 nan 8.300 nan 0.000 0.461 249 W N 6.546 128.112 121.300 0.442 0.000 2.158 249 W HA 0.345 5.005 4.660 0.000 0.000 0.339 249 W C -0.643 176.122 176.519 0.409 0.000 1.294 249 W CA 0.343 57.996 57.345 0.514 0.000 1.231 249 W CB 0.255 30.060 29.460 0.575 0.000 1.143 249 W HN 0.642 nan 8.180 nan 0.000 0.571 250 H N 1.658 120.330 119.070 -0.663 0.000 2.974 250 H HA 0.322 4.878 4.556 0.000 0.000 0.366 250 H C -0.851 173.599 175.328 -1.464 0.000 1.155 250 H CA -1.332 54.206 56.048 -0.850 0.000 1.186 250 H CB 0.791 30.401 29.762 -0.253 0.000 1.799 250 H HN 0.552 nan 8.280 nan 0.000 0.541 251 E N 1.758 121.318 120.200 -1.067 0.000 2.565 251 E HA -0.175 4.175 4.350 0.000 0.000 0.268 251 E C -0.024 176.463 176.600 -0.188 0.000 1.000 251 E CA 0.682 56.747 56.400 -0.558 0.000 0.964 251 E CB 0.146 29.762 29.700 -0.140 0.000 0.955 251 E HN 0.786 nan 8.360 nan 0.000 0.459 252 N N 1.718 120.409 118.700 -0.015 0.000 2.681 252 N HA -0.269 4.471 4.740 0.000 0.000 0.250 252 N C -0.523 175.011 175.510 0.041 0.000 1.133 252 N CA 0.975 54.055 53.050 0.050 0.000 0.732 252 N CB -1.252 37.267 38.487 0.054 0.000 1.107 252 N HN 0.573 nan 8.380 nan 0.000 0.559 253 H N 1.520 120.447 119.070 -0.238 0.000 3.115 253 H HA 0.001 4.557 4.556 0.000 0.000 0.324 253 H C 1.628 176.949 175.328 -0.012 0.000 1.007 253 H CA 1.559 57.413 56.048 -0.323 0.000 1.385 253 H CB 0.907 30.346 29.762 -0.538 0.000 1.351 253 H HN 0.307 nan 8.280 nan 0.000 0.592 254 S N 3.132 118.980 115.700 0.248 0.000 2.383 254 S HA -0.160 4.310 4.470 0.000 0.000 0.229 254 S C 0.970 175.790 174.600 0.366 0.000 1.030 254 S CA 1.615 59.976 58.200 0.269 0.000 1.002 254 S CB 0.006 63.308 63.200 0.171 0.000 0.829 254 S HN 0.794 nan 8.310 nan 0.000 0.467 255 E N 0.344 120.909 120.200 0.608 0.000 2.499 255 E HA 0.293 4.643 4.350 0.000 0.000 0.199 255 E C 1.018 177.846 176.600 0.379 0.000 1.016 255 E CA 0.138 56.803 56.400 0.441 0.000 0.933 255 E CB 0.463 30.424 29.700 0.436 0.000 1.050 255 E HN 0.609 nan 8.360 nan 0.000 0.462 256 G N 1.097 109.972 108.800 0.124 0.000 3.448 256 G HA2 -0.039 3.921 3.960 0.000 0.000 0.261 256 G HA3 -0.039 3.921 3.960 0.000 0.000 0.261 256 G C 0.615 175.413 174.900 -0.171 0.000 1.173 256 G CA -0.215 44.665 45.100 -0.367 0.000 0.835 256 G HN 0.086 nan 8.290 nan 0.000 0.534 257 N N 0.595 119.306 118.700 0.018 0.000 2.377 257 N HA 0.023 4.763 4.740 0.000 0.000 0.259 257 N C -0.792 174.778 175.510 0.099 0.000 1.332 257 N CA -0.280 52.788 53.050 0.030 0.000 0.877 257 N CB 0.288 38.808 38.487 0.055 0.000 1.299 257 N HN 0.031 nan 8.380 nan 0.000 0.501 258 N N 2.066 120.874 118.700 0.180 0.000 2.420 258 N HA 0.211 4.951 4.740 0.000 0.000 0.262 258 N C 0.113 175.762 175.510 0.233 0.000 1.144 258 N CA 0.298 53.476 53.050 0.215 0.000 0.952 258 N CB 0.903 39.570 38.487 0.300 0.000 1.081 258 N HN 0.430 nan 8.380 nan 0.000 0.480 259 M N -1.383 118.299 119.600 0.137 0.000 2.682 259 M HA 0.478 4.958 4.480 0.000 0.000 0.272 259 M C -1.699 174.636 176.300 0.059 0.000 1.232 259 M CA -1.021 54.359 55.300 0.133 0.000 0.849 259 M CB 1.595 34.289 32.600 0.156 0.000 1.695 259 M HN -0.115 nan 8.290 nan 0.000 0.481 260 D N 2.967 123.396 120.400 0.049 0.000 2.472 260 D HA 0.174 4.814 4.640 0.000 0.000 0.237 260 D C 0.491 176.804 176.300 0.021 0.000 1.141 260 D CA 0.685 54.696 54.000 0.018 0.000 0.875 260 D CB 0.980 41.790 40.800 0.016 0.000 1.192 260 D HN 0.819 nan 8.370 nan 0.000 0.450 273 D N 0.782 121.287 120.400 0.175 0.000 2.339 273 D HA 0.152 4.792 4.640 0.000 0.000 0.217 273 D C 1.013 177.417 176.300 0.173 0.000 1.050 273 D CA -0.209 53.885 54.000 0.156 0.000 0.856 273 D CB -0.133 40.757 40.800 0.149 0.000 0.922 273 D HN 0.185 nan 8.370 nan 0.000 0.518 274 F N 1.903 121.910 119.950 0.094 0.000 2.065 274 F HA -0.207 4.320 4.527 0.000 0.000 0.298 274 F C 1.535 177.451 175.800 0.193 0.000 1.112 274 F CA 1.501 59.576 58.000 0.124 0.000 1.212 274 F CB 0.265 39.326 39.000 0.102 0.000 0.975 274 F HN -0.118 nan 8.300 nan 0.000 0.476 275 D N -0.256 120.371 120.400 0.379 0.000 2.363 275 D HA -0.057 4.583 4.640 0.000 0.000 0.226 275 D C 1.680 178.188 176.300 0.346 0.000 1.020 275 D CA 0.504 54.687 54.000 0.303 0.000 0.892 275 D CB 0.166 41.163 40.800 0.328 0.000 0.900 275 D HN 0.348 nan 8.370 nan 0.000 0.531 276 M N -0.204 119.536 119.600 0.232 0.000 2.333 276 M HA 0.088 4.568 4.480 0.000 0.000 0.257 276 M C 0.079 176.334 176.300 -0.076 0.000 1.078 276 M CA -0.354 54.989 55.300 0.071 0.000 1.005 276 M CB -0.155 32.468 32.600 0.040 0.000 1.444 276 M HN -0.158 nan 8.290 nan 0.000 0.496 277 F N 1.517 121.368 119.950 -0.165 0.000 2.472 277 F HA 0.412 4.939 4.527 0.000 0.000 0.364 277 F C 1.411 177.138 175.800 -0.123 0.000 1.090 277 F CA -0.730 57.119 58.000 -0.251 0.000 1.188 277 F CB 0.583 39.381 39.000 -0.337 0.000 1.105 277 F HN 0.237 nan 8.300 nan 0.000 0.536 278 A N 7.669 130.303 122.820 -0.310 0.000 1.906 278 A HA -0.244 4.076 4.320 0.000 0.000 0.222 278 A C -0.599 176.868 177.584 -0.196 0.000 1.282 278 A CA 2.368 54.255 52.037 -0.251 0.000 0.675 278 A CB -2.344 16.481 19.000 -0.292 0.000 0.838 278 A HN 0.678 nan 8.150 nan 0.000 0.469 279 P HA -0.045 nan 4.420 nan 0.000 0.225 279 P C 0.306 177.420 177.300 -0.311 0.000 1.148 279 P CA 0.999 63.840 63.100 -0.432 0.000 0.779 279 P CB -0.180 31.167 31.700 -0.589 0.000 0.780 280 N N -0.501 117.990 118.700 -0.349 0.000 2.314 280 N HA 0.206 4.946 4.740 0.000 0.000 0.200 280 N C 0.902 175.981 175.510 -0.719 0.000 1.135 280 N CA 0.408 53.245 53.050 -0.356 0.000 0.835 280 N CB 0.389 38.624 38.487 -0.420 0.000 0.989 280 N HN 0.156 nan 8.380 nan 0.000 0.478 281 G N -0.239 107.987 108.800 -0.957 0.000 2.488 281 G HA2 0.529 4.489 3.960 0.000 0.000 0.301 281 G HA3 0.529 4.489 3.960 0.000 0.000 0.301 281 G C -1.762 172.352 174.900 -1.309 0.000 1.339 281 G CA -0.675 43.364 45.100 -1.769 0.000 0.803 281 G HN 0.156 nan 8.290 nan 0.000 0.482 282 E N -1.764 117.520 120.200 -1.528 0.000 2.427 282 E HA 0.335 4.685 4.350 0.000 0.000 0.279 282 E C -1.577 174.658 176.600 -0.609 0.000 1.120 282 E CA -1.037 54.904 56.400 -0.765 0.000 0.869 282 E CB 0.973 30.536 29.700 -0.229 0.000 1.393 282 E HN 0.424 nan 8.360 nan 0.000 0.443 283 I N 2.903 123.359 120.570 -0.189 0.000 2.278 283 I HA 0.144 4.314 4.170 0.000 0.000 0.296 283 I C -1.316 174.749 176.117 -0.085 0.000 1.121 283 I CA -1.791 59.465 61.300 -0.073 0.000 1.267 283 I CB 0.631 38.659 38.000 0.047 0.000 1.447 283 I HN 0.487 nan 8.210 nan 0.000 0.509 284 P HA -0.155 nan 4.420 nan 0.000 0.216 284 P C -0.330 176.940 177.300 -0.051 0.000 1.153 284 P CA 1.579 64.623 63.100 -0.092 0.000 0.858 284 P CB 0.009 31.645 31.700 -0.107 0.000 0.789 285 N N -2.985 115.697 118.700 -0.031 0.000 3.378 285 N HA 0.148 4.888 4.740 0.000 0.000 0.294 285 N C -0.617 174.893 175.510 0.000 0.000 1.544 285 N CA -0.739 52.303 53.050 -0.014 0.000 0.872 285 N CB -0.522 37.956 38.487 -0.014 0.000 1.670 285 N HN -0.366 nan 8.380 nan 0.000 0.551 286 N N -1.085 117.619 118.700 0.006 0.000 2.282 286 N HA 0.248 4.988 4.740 0.000 0.000 0.240 286 N C -1.059 174.461 175.510 0.017 0.000 1.182 286 N CA -0.328 52.731 53.050 0.014 0.000 0.874 286 N CB -0.321 38.177 38.487 0.017 0.000 1.126 286 N HN 0.418 nan 8.380 nan 0.000 0.516 287 N N 0.674 119.383 118.700 0.015 0.000 2.415 287 N HA 0.147 4.887 4.740 0.000 0.000 0.248 287 N C 0.623 176.149 175.510 0.027 0.000 1.271 287 N CA -0.022 53.040 53.050 0.021 0.000 0.913 287 N CB 1.203 39.700 38.487 0.018 0.000 1.129 287 N HN 0.088 nan 8.380 nan 0.000 0.444 288 L N 0.743 121.987 121.223 0.034 0.000 2.475 288 L HA 0.199 4.539 4.340 0.000 0.000 0.250 288 L C 0.500 177.400 176.870 0.049 0.000 1.224 288 L CA -0.579 54.288 54.840 0.043 0.000 0.821 288 L CB 0.125 42.214 42.059 0.050 0.000 1.141 288 L HN 0.226 nan 8.230 nan 0.000 0.494 289 L N 0.000 121.260 121.223 0.062 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.888 54.840 0.079 0.000 0.813 289 L CB 0.000 42.120 42.059 0.101 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502