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_E 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 0.000 176.397 176.300 0.162 0.000 2.045 37 D CA 0.000 54.046 54.000 0.077 0.000 0.868 37 D CB 0.000 40.837 40.800 0.062 0.000 0.688 38 N N -0.727 118.048 118.700 0.125 0.000 2.453 38 N HA 0.126 4.866 4.740 0.000 0.000 0.270 38 N C 0.863 176.374 175.510 0.002 0.000 1.195 38 N CA -0.030 53.082 53.050 0.104 0.000 0.902 38 N CB 0.846 39.341 38.487 0.014 0.000 1.186 38 N HN 0.416 nan 8.380 nan 0.000 0.510 39 T N 0.169 114.805 114.554 0.137 0.000 2.737 39 T HA -0.123 4.227 4.350 0.000 0.000 0.265 39 T C 1.772 176.531 174.700 0.099 0.000 1.038 39 T CA 1.444 63.604 62.100 0.099 0.000 1.144 39 T CB -0.100 68.842 68.868 0.124 0.000 0.866 39 T HN 0.553 nan 8.240 nan 0.000 0.434 40 W N 3.090 124.393 121.300 0.004 0.000 2.304 40 W HA -0.120 4.540 4.660 -0.000 0.000 0.315 40 W C 1.585 178.125 176.519 0.035 0.000 1.233 40 W CA 1.328 58.680 57.345 0.012 0.000 1.261 40 W CB -1.744 27.728 29.460 0.019 0.000 1.150 40 W HN 0.498 nan 8.180 nan 0.000 0.494 41 I N -0.190 119.953 120.570 -0.712 0.000 3.806 41 I HA 0.188 4.358 4.170 0.000 0.000 0.321 41 I C 2.204 178.127 176.117 -0.325 0.000 1.315 41 I CA 0.257 61.208 61.300 -0.583 0.000 1.148 41 I CB -0.449 36.967 38.000 -0.973 0.000 1.028 41 I HN 0.100 nan 8.210 nan 0.000 0.415 42 Q N 2.266 121.944 119.800 -0.203 0.000 2.124 42 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 42 Q C 2.172 178.106 176.000 -0.110 0.000 0.977 42 Q CA 1.757 57.485 55.803 -0.125 0.000 0.850 42 Q CB 0.044 28.747 28.738 -0.058 0.000 0.901 42 Q HN 0.744 nan 8.270 nan 0.000 0.429 43 A N 0.320 123.009 122.820 -0.217 0.000 2.235 43 A HA 0.341 4.662 4.320 0.000 0.000 0.208 43 A C 0.840 178.348 177.584 -0.126 0.000 1.172 43 A CA 0.482 52.287 52.037 -0.387 0.000 0.786 43 A CB -0.534 17.906 19.000 -0.934 0.000 0.804 43 A HN 0.449 nan 8.150 nan 0.000 0.479 44 A N 0.750 123.498 122.820 -0.120 0.000 2.598 44 A HA 0.255 4.575 4.320 0.000 0.000 0.239 44 A C 1.544 179.059 177.584 -0.114 0.000 1.032 44 A CA 0.710 52.663 52.037 -0.140 0.000 0.760 44 A CB -0.005 18.863 19.000 -0.221 0.000 0.946 44 A HN 1.176 nan 8.150 nan 0.000 0.512 45 S N 2.263 117.886 115.700 -0.129 0.000 2.501 45 S HA 0.137 4.607 4.470 0.000 0.000 0.220 45 S C 0.364 174.847 174.600 -0.194 0.000 0.997 45 S CA 0.112 58.243 58.200 -0.114 0.000 0.919 45 S CB -0.374 62.777 63.200 -0.083 0.000 0.778 45 S HN 0.540 nan 8.310 nan 0.000 0.523 46 L N 3.373 124.402 121.223 -0.322 0.000 2.268 46 L HA 0.320 4.660 4.340 0.000 0.000 0.289 46 L C 1.728 178.260 176.870 -0.563 0.000 1.064 46 L CA -0.384 54.101 54.840 -0.591 0.000 0.824 46 L CB 1.037 42.522 42.059 -0.957 0.000 1.202 46 L HN 0.306 nan 8.230 nan 0.000 0.433 47 T N -1.035 113.281 114.554 -0.397 0.000 2.643 47 T HA -0.218 4.132 4.350 0.000 0.000 0.264 47 T C 1.591 176.201 174.700 -0.151 0.000 1.045 47 T CA 1.149 63.127 62.100 -0.203 0.000 1.155 47 T CB -0.448 68.383 68.868 -0.062 0.000 0.863 47 T HN 0.787 nan 8.240 nan 0.000 0.420 48 W N 2.167 123.446 121.300 -0.035 0.000 2.436 48 W HA 0.158 4.818 4.660 -0.000 0.000 0.261 48 W C 0.889 177.381 176.519 -0.044 0.000 1.222 48 W CA -0.658 56.666 57.345 -0.034 0.000 1.191 48 W CB -0.957 28.485 29.460 -0.029 0.000 1.132 48 W HN 0.274 nan 8.180 nan 0.000 0.596 56 L N 0.684 122.065 121.223 0.262 0.000 2.010 56 L HA -0.244 4.096 4.340 0.000 0.000 0.219 56 L C 2.312 179.407 176.870 0.374 0.000 1.077 56 L CA 3.137 58.151 54.840 0.290 0.000 0.773 56 L CB -1.226 41.019 42.059 0.310 0.000 0.892 56 L HN 0.650 nan 8.230 nan 0.000 0.436 57 Y N -0.018 120.519 120.300 0.396 0.000 2.014 57 Y HA -0.350 4.200 4.550 0.000 0.000 0.270 57 Y C 2.644 178.576 175.900 0.052 0.000 1.145 57 Y CA 2.377 60.565 58.100 0.146 0.000 1.106 57 Y CB -0.587 37.793 38.460 -0.134 0.000 0.968 57 Y HN 0.340 nan 8.280 nan 0.000 0.484 58 Q N 0.126 120.089 119.800 0.272 0.000 2.142 58 Q HA -0.296 4.044 4.340 0.000 0.000 0.213 58 Q C 2.316 178.299 176.000 -0.028 0.000 1.004 58 Q CA 2.229 58.097 55.803 0.109 0.000 0.883 58 Q CB -1.149 27.688 28.738 0.166 0.000 0.939 58 Q HN 0.636 nan 8.270 nan 0.000 0.413 59 L N 0.161 121.407 121.223 0.038 0.000 2.079 59 L HA -0.151 4.189 4.340 0.000 0.000 0.210 59 L C 2.055 178.943 176.870 0.030 0.000 1.081 59 L CA 1.481 56.348 54.840 0.045 0.000 0.752 59 L CB -0.304 41.809 42.059 0.089 0.000 0.896 59 L HN 0.141 nan 8.230 nan 0.000 0.433 60 I N -1.498 119.064 120.570 -0.015 0.000 2.296 60 I HA -0.174 3.996 4.170 0.000 0.000 0.242 60 I C 2.624 178.693 176.117 -0.081 0.000 1.087 60 I CA 1.200 62.515 61.300 0.026 0.000 1.393 60 I CB -0.515 37.526 38.000 0.068 0.000 1.093 60 I HN 0.341 nan 8.210 nan 0.000 0.421 61 S N 0.462 115.973 115.700 -0.315 0.000 2.383 61 S HA -0.177 4.293 4.470 0.000 0.000 0.227 61 S C 2.065 176.563 174.600 -0.170 0.000 1.026 61 S CA 1.935 59.926 58.200 -0.349 0.000 0.981 61 S CB -0.759 62.003 63.200 -0.732 0.000 0.818 61 S HN 0.571 nan 8.310 nan 0.000 0.472 62 T N -0.881 113.606 114.554 -0.113 0.000 3.163 62 T HA 0.185 4.535 4.350 0.000 0.000 0.260 62 T C 1.661 176.358 174.700 -0.004 0.000 1.156 62 T CA 0.288 62.363 62.100 -0.041 0.000 1.072 62 T CB -0.316 68.543 68.868 -0.014 0.000 0.937 62 T HN 0.431 nan 8.240 nan 0.000 0.528 63 R N 0.156 120.667 120.500 0.018 0.000 2.140 63 R HA 0.283 4.623 4.340 0.000 0.000 0.213 63 R C 0.066 176.425 176.300 0.099 0.000 1.059 63 R CA 0.082 56.229 56.100 0.078 0.000 1.000 63 R CB -0.250 30.141 30.300 0.152 0.000 0.910 63 R HN 0.390 nan 8.270 nan 0.000 0.455 64 I N 2.972 123.582 120.570 0.067 0.000 2.662 64 I HA 0.019 4.189 4.170 0.000 0.000 0.285 64 I C -2.024 174.130 176.117 0.062 0.000 1.161 64 I CA -1.437 59.909 61.300 0.077 0.000 1.415 64 I CB 0.042 38.078 38.000 0.059 0.000 1.385 64 I HN -0.177 nan 8.210 nan 0.000 0.552 65 P HA 0.125 nan 4.420 nan 0.000 0.269 65 P C 0.576 177.931 177.300 0.092 0.000 1.209 65 P CA -0.112 63.043 63.100 0.092 0.000 0.776 65 P CB 0.712 32.485 31.700 0.122 0.000 0.876 66 S N 1.516 117.263 115.700 0.079 0.000 2.368 66 S HA -0.261 4.209 4.470 0.000 0.000 0.226 66 S C 1.630 176.280 174.600 0.084 0.000 1.044 66 S CA 1.307 59.541 58.200 0.056 0.000 1.062 66 S CB -1.254 61.986 63.200 0.066 0.000 0.931 66 S HN 0.478 nan 8.310 nan 0.000 0.440 67 F N 2.459 122.399 119.950 -0.016 0.000 2.115 67 F HA -0.254 4.273 4.527 -0.000 0.000 0.300 67 F C 2.348 178.135 175.800 -0.023 0.000 1.092 67 F CA 0.982 58.977 58.000 -0.008 0.000 1.245 67 F CB -0.772 38.244 39.000 0.027 0.000 0.995 67 F HN 0.215 nan 8.300 nan 0.000 0.481 68 A N -1.648 121.244 122.820 0.120 0.000 1.843 68 A HA 0.044 4.364 4.320 0.000 0.000 0.213 68 A C 1.409 179.108 177.584 0.191 0.000 1.239 68 A CA 1.029 53.141 52.037 0.125 0.000 0.606 68 A CB -1.012 18.102 19.000 0.190 0.000 0.903 68 A HN 0.190 nan 8.150 nan 0.000 0.455 69 S N 0.408 116.159 115.700 0.085 0.000 2.512 69 S HA 0.468 4.938 4.470 0.000 0.000 0.291 69 S C -1.884 172.592 174.600 -0.207 0.000 1.151 69 S CA -1.790 56.268 58.200 -0.236 0.000 1.120 69 S CB 0.710 63.608 63.200 -0.505 0.000 1.029 69 S HN 0.184 nan 8.310 nan 0.000 0.485 70 P HA -0.060 nan 4.420 nan 0.000 0.208 70 P C 1.054 178.255 177.300 -0.164 0.000 1.200 70 P CA 1.193 64.197 63.100 -0.161 0.000 0.924 70 P CB 0.070 31.666 31.700 -0.173 0.000 0.774 71 N N -0.466 118.115 118.700 -0.199 0.000 2.309 71 N HA 0.037 4.777 4.740 0.000 0.000 0.182 71 N C 1.217 176.530 175.510 -0.327 0.000 1.018 71 N CA 1.567 54.505 53.050 -0.187 0.000 0.876 71 N CB -0.504 37.928 38.487 -0.092 0.000 0.972 71 N HN 0.338 nan 8.380 nan 0.000 0.434 72 G N 0.450 108.974 108.800 -0.459 0.000 2.587 72 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 72 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 72 G C -1.009 173.481 174.900 -0.684 0.000 1.236 72 G CA -0.929 43.891 45.100 -0.467 0.000 0.820 72 G HN 0.162 nan 8.290 nan 0.000 0.645 73 L N 2.010 122.940 121.223 -0.490 0.000 2.780 73 L HA 0.184 4.524 4.340 0.000 0.000 0.275 73 L C 1.163 177.856 176.870 -0.295 0.000 1.153 73 L CA 1.097 55.680 54.840 -0.429 0.000 0.993 73 L CB -0.643 41.226 42.059 -0.318 0.000 1.319 73 L HN 0.582 nan 8.230 nan 0.000 0.479 74 H N 4.128 123.079 119.070 -0.199 0.000 2.502 74 H HA 0.584 5.140 4.556 0.000 0.000 0.338 74 H C -0.240 175.016 175.328 -0.121 0.000 1.155 74 H CA -1.128 54.836 56.048 -0.140 0.000 1.237 74 H CB 1.323 31.009 29.762 -0.126 0.000 1.534 74 H HN 0.417 nan 8.280 nan 0.000 0.523 75 M N 1.485 121.115 119.600 0.050 0.000 2.383 75 M HA 0.325 4.805 4.480 0.000 0.000 0.325 75 M C -0.120 176.188 176.300 0.013 0.000 1.092 75 M CA -0.692 54.609 55.300 0.001 0.000 0.961 75 M CB 2.166 34.749 32.600 -0.027 0.000 1.672 75 M HN 0.509 nan 8.290 nan 0.000 0.438 76 R N 2.019 122.531 120.500 0.019 0.000 2.513 76 R HA -0.002 4.338 4.340 0.000 0.000 0.333 76 R C -0.219 176.124 176.300 0.071 0.000 0.925 76 R CA 0.641 56.776 56.100 0.059 0.000 1.072 76 R CB 0.105 30.454 30.300 0.081 0.000 0.914 76 R HN 0.573 nan 8.270 nan 0.000 0.408 77 E N 2.557 122.797 120.200 0.067 0.000 2.319 77 E HA 0.029 4.379 4.350 0.000 0.000 0.268 77 E C -0.026 176.621 176.600 0.078 0.000 1.050 77 E CA -0.423 56.007 56.400 0.050 0.000 0.878 77 E CB 1.145 30.857 29.700 0.021 0.000 1.066 77 E HN 0.376 nan 8.360 nan 0.000 0.406 78 Q N -0.540 119.269 119.800 0.015 0.000 2.504 78 Q HA -0.191 4.149 4.340 0.000 0.000 0.269 78 Q C 0.812 176.647 176.000 -0.276 0.000 0.970 78 Q CA 0.994 56.765 55.803 -0.053 0.000 1.064 78 Q CB -2.202 26.561 28.738 0.041 0.000 1.355 78 Q HN 0.782 nan 8.270 nan 0.000 0.557 79 T N -2.242 112.210 114.554 -0.171 0.000 3.072 79 T HA 0.183 4.533 4.350 0.000 0.000 0.266 79 T C 0.878 175.514 174.700 -0.108 0.000 1.127 79 T CA 0.828 62.816 62.100 -0.186 0.000 1.107 79 T CB -0.286 68.585 68.868 0.006 0.000 0.910 79 T HN 0.552 nan 8.240 nan 0.000 0.513 80 I N -2.401 118.124 120.570 -0.075 0.000 2.656 80 I HA 0.510 4.680 4.170 0.000 0.000 0.292 80 I C -1.297 174.802 176.117 -0.030 0.000 1.144 80 I CA -1.225 60.058 61.300 -0.027 0.000 1.038 80 I CB 1.957 39.961 38.000 0.007 0.000 1.244 80 I HN -0.256 nan 8.210 nan 0.000 0.420 81 D N 3.909 124.297 120.400 -0.020 0.000 2.533 81 D HA -0.043 4.597 4.640 0.000 0.000 0.236 81 D C 1.467 177.762 176.300 -0.008 0.000 1.137 81 D CA 0.732 54.724 54.000 -0.014 0.000 0.867 81 D CB 1.491 42.286 40.800 -0.009 0.000 1.170 81 D HN 0.805 nan 8.370 nan 0.000 0.474 82 S N 3.529 119.225 115.700 -0.006 0.000 2.400 82 S HA -0.177 4.293 4.470 0.000 0.000 0.232 82 S C 1.214 175.813 174.600 -0.002 0.000 1.025 82 S CA 0.861 59.060 58.200 -0.003 0.000 0.993 82 S CB 0.087 63.286 63.200 -0.001 0.000 0.808 82 S HN 0.519 nan 8.310 nan 0.000 0.478 83 N N 1.732 120.431 118.700 -0.002 0.000 2.288 83 N HA -0.038 4.702 4.740 0.000 0.000 0.199 83 N C 2.210 177.718 175.510 -0.004 0.000 1.043 83 N CA 1.746 54.794 53.050 -0.003 0.000 0.947 83 N CB -1.315 37.171 38.487 -0.002 0.000 1.140 83 N HN 0.672 nan 8.380 nan 0.000 0.490 84 T N -1.016 113.534 114.554 -0.006 0.000 2.751 84 T HA -0.144 4.206 4.350 0.000 0.000 0.268 84 T C 1.558 176.253 174.700 -0.009 0.000 1.045 84 T CA 1.764 63.859 62.100 -0.009 0.000 1.142 84 T CB -0.935 67.926 68.868 -0.012 0.000 0.851 84 T HN 0.586 nan 8.240 nan 0.000 0.474 85 G N 0.975 109.772 108.800 -0.006 0.000 2.160 85 G HA2 -0.248 3.712 3.960 0.000 0.000 0.251 85 G HA3 -0.248 3.712 3.960 0.000 0.000 0.251 85 G C -0.194 174.705 174.900 -0.001 0.000 1.008 85 G CA 0.441 45.540 45.100 -0.002 0.000 0.724 85 G HN 0.779 nan 8.290 nan 0.000 0.514 86 Q N -1.011 118.786 119.800 -0.006 0.000 2.194 86 Q HA 0.624 4.964 4.340 0.000 0.000 0.245 86 Q C 0.579 176.584 176.000 0.009 0.000 0.993 86 Q CA -1.117 54.680 55.803 -0.010 0.000 0.930 86 Q CB 1.134 29.857 28.738 -0.026 0.000 1.238 86 Q HN 0.193 nan 8.270 nan 0.000 0.486 87 I N 2.640 123.220 120.570 0.016 0.000 2.347 87 I HA 0.002 4.172 4.170 0.000 0.000 0.294 87 I C 0.116 176.260 176.117 0.046 0.000 1.090 87 I CA -0.040 61.302 61.300 0.070 0.000 1.314 87 I CB 0.377 38.457 38.000 0.134 0.000 1.423 87 I HN 0.622 nan 8.210 nan 0.000 0.503 88 Q N 7.231 127.044 119.800 0.022 0.000 2.242 88 Q HA 0.058 4.398 4.340 0.000 0.000 0.284 88 Q C -0.524 175.532 176.000 0.092 0.000 1.130 88 Q CA 0.883 56.687 55.803 0.003 0.000 0.940 88 Q CB 0.095 28.762 28.738 -0.118 0.000 1.146 88 Q HN 0.523 nan 8.270 nan 0.000 0.388 89 I N 5.227 125.803 120.570 0.010 0.000 2.523 89 I HA 0.246 4.416 4.170 0.000 0.000 0.281 89 I C -0.653 175.428 176.117 -0.059 0.000 1.126 89 I CA -0.624 60.562 61.300 -0.190 0.000 1.187 89 I CB -0.079 37.676 38.000 -0.409 0.000 1.478 89 I HN 0.677 nan 8.210 nan 0.000 0.522 90 D N 1.292 121.825 120.400 0.221 0.000 2.727 90 D HA 0.271 4.911 4.640 0.000 0.000 0.264 90 D C 0.462 176.945 176.300 0.305 0.000 1.101 90 D CA -0.690 53.432 54.000 0.205 0.000 1.122 90 D CB 0.474 41.374 40.800 0.168 0.000 1.390 90 D HN -0.147 nan 8.370 nan 0.000 0.606 91 N N -0.557 118.196 118.700 0.089 0.000 2.216 91 N HA -0.061 4.679 4.740 0.000 0.000 0.183 91 N C 1.133 176.670 175.510 0.045 0.000 1.017 91 N CA 0.855 53.876 53.050 -0.049 0.000 0.861 91 N CB -0.187 37.944 38.487 -0.593 0.000 0.986 91 N HN 0.436 nan 8.380 nan 0.000 0.428 92 E N -0.088 120.105 120.200 -0.012 0.000 2.118 92 E HA -0.128 4.222 4.350 0.000 0.000 0.195 92 E C 0.724 177.170 176.600 -0.257 0.000 0.992 92 E CA 1.287 57.593 56.400 -0.156 0.000 0.804 92 E CB -0.283 29.238 29.700 -0.299 0.000 0.741 92 E HN 0.610 nan 8.360 nan 0.000 0.458 93 H N -1.255 117.924 119.070 0.180 0.000 2.520 93 H HA 0.262 4.818 4.556 0.000 0.000 0.284 93 H C 0.073 175.496 175.328 0.157 0.000 1.037 93 H CA -0.325 55.840 56.048 0.194 0.000 1.168 93 H CB 0.249 30.149 29.762 0.230 0.000 1.497 93 H HN -0.140 nan 8.280 nan 0.000 0.547 94 R N 1.500 122.108 120.500 0.180 0.000 2.389 94 R HA 0.338 4.678 4.340 0.000 0.000 0.295 94 R C -1.010 175.209 176.300 -0.136 0.000 1.075 94 R CA -0.090 55.906 56.100 -0.173 0.000 1.005 94 R CB 0.330 30.662 30.300 0.052 0.000 0.987 94 R HN 0.200 nan 8.270 nan 0.000 0.452 95 L N 5.184 126.236 121.223 -0.284 0.000 2.333 95 L HA 0.603 4.943 4.340 0.000 0.000 0.263 95 L C -0.936 175.839 176.870 -0.158 0.000 1.014 95 L CA -1.105 53.664 54.840 -0.118 0.000 0.820 95 L CB 2.030 44.084 42.059 -0.009 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 -0.106 0.000 2.393 96 L HA 0.698 5.038 4.340 0.000 0.000 0.260 96 L C -0.788 176.001 176.870 -0.135 0.000 1.002 96 L CA -0.672 54.071 54.840 -0.161 0.000 0.818 96 L CB 2.458 44.367 42.059 -0.252 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 -0.156 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 -0.116 0.000 0.914 97 R CB 1.217 31.299 30.300 -0.364 0.000 1.191 97 R HN 0.544 nan 8.270 nan 0.000 0.435 98 W N 4.023 125.418 121.300 0.159 0.000 2.335 98 W HA 0.319 4.979 4.660 0.000 0.000 0.306 98 W C 0.069 176.734 176.519 0.243 0.000 1.216 98 W CA 0.096 57.579 57.345 0.230 0.000 1.237 98 W CB 1.003 30.595 29.460 0.220 0.000 1.243 98 W HN 0.347 nan 8.180 nan 0.000 0.493 99 D N 1.608 122.347 120.400 0.565 0.000 2.756 99 D HA 0.289 4.929 4.640 0.000 0.000 0.226 99 D C 0.448 177.073 176.300 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 1.244 121.988 120.500 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 0.379 0.000 0.905 100 R CA -0.087 56.246 56.100 0.388 0.000 1.064 100 R CB 0.738 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 2.042 122.714 120.500 0.287 0.000 2.357 101 R HA 0.224 4.564 4.340 0.000 0.000 0.296 101 R C -2.308 173.877 176.300 -0.191 0.000 1.052 101 R CA -1.867 54.282 56.100 0.082 0.000 0.988 101 R CB 0.639 30.948 30.300 0.014 0.000 1.025 101 R HN -0.065 nan 8.270 nan 0.000 0.469 102 P HA 0.093 nan 4.420 nan 0.000 0.274 102 P C -2.132 174.681 177.300 -0.812 0.000 1.246 102 P CA -1.611 60.990 63.100 -0.832 0.000 0.795 102 P CB 0.520 32.018 31.700 -0.336 0.000 1.006 103 P HA -0.189 nan 4.420 nan 0.000 0.218 103 P C 1.073 177.754 177.300 -1.031 0.000 1.148 103 P CA 1.448 63.696 63.100 -1.419 0.000 0.822 103 P CB -0.249 30.211 31.700 -2.066 0.000 0.784 104 N N -0.264 118.164 118.700 -0.454 0.000 2.258 104 N HA -0.163 4.577 4.740 0.000 0.000 0.187 104 N C 1.531 177.018 175.510 -0.039 0.000 1.012 104 N CA 1.368 54.477 53.050 0.099 0.000 0.870 104 N CB -0.705 37.847 38.487 0.109 0.000 0.977 104 N HN 0.228 nan 8.380 nan 0.000 0.434 105 D N -0.326 119.929 120.400 -0.242 0.000 2.355 105 D HA 0.029 4.669 4.640 0.000 0.000 0.233 105 D C 1.910 178.003 176.300 -0.345 0.000 0.997 105 D CA 0.232 54.104 54.000 -0.212 0.000 0.920 105 D CB -0.007 40.678 40.800 -0.192 0.000 1.063 105 D HN -0.112 nan 8.370 nan 0.000 0.465 106 I N 1.041 121.291 120.570 -0.534 0.000 2.127 106 I HA -0.228 3.942 4.170 0.000 0.000 0.241 106 I C 2.300 178.072 176.117 -0.576 0.000 1.075 106 I CA 0.951 61.815 61.300 -0.726 0.000 1.334 106 I CB -1.466 35.871 38.000 -1.106 0.000 1.040 106 I HN 0.062 nan 8.210 nan 0.000 0.405 107 F N 0.211 119.631 119.950 -0.884 0.000 2.451 107 F HA -0.126 4.401 4.527 0.000 0.000 0.299 107 F C 2.194 177.539 175.800 -0.759 0.000 1.101 107 F CA 0.546 57.928 58.000 -1.030 0.000 1.436 107 F CB -0.943 36.908 39.000 -1.914 0.000 1.074 107 F HN 0.078 nan 8.300 nan 0.000 0.553 108 L N 0.247 121.264 121.223 -0.344 0.000 2.185 108 L HA 0.076 4.416 4.340 0.000 0.000 0.198 108 L C 1.817 178.647 176.870 -0.067 0.000 1.079 108 L CA 1.732 56.562 54.840 -0.016 0.000 0.780 108 L CB -0.876 41.258 42.059 0.125 0.000 0.955 108 L HN -0.103 nan 8.230 nan 0.000 0.462 109 N N 0.057 118.675 118.700 -0.137 0.000 2.392 109 N HA 0.183 4.923 4.740 0.000 0.000 0.177 109 N C 1.025 176.422 175.510 -0.188 0.000 1.066 109 N CA 0.867 53.840 53.050 -0.129 0.000 0.895 109 N CB 0.389 38.812 38.487 -0.108 0.000 0.988 109 N HN 0.476 nan 8.380 nan 0.000 0.457 110 G N 1.266 109.874 108.800 -0.319 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 -1.048 173.531 174.900 -0.535 0.000 1.312 110 G CA -0.602 44.242 45.100 -0.428 0.000 0.896 110 G HN 0.141 nan 8.290 nan 0.000 0.574 111 F N 0.643 120.501 119.950 -0.153 0.000 2.334 111 F HA 0.630 5.157 4.527 -0.000 0.000 0.367 111 F C 0.945 176.678 175.800 -0.111 0.000 1.115 111 F CA -0.614 57.296 58.000 -0.150 0.000 1.116 111 F CB 1.024 39.929 39.000 -0.158 0.000 1.230 111 F HN 0.367 nan 8.300 nan 0.000 0.484 112 I N 5.666 126.275 120.570 0.065 0.000 2.336 112 I HA 0.339 4.509 4.170 0.000 0.000 0.292 112 I C -2.090 174.045 176.117 0.030 0.000 0.991 112 I CA -2.182 59.125 61.300 0.011 0.000 1.227 112 I CB 1.221 39.213 38.000 -0.014 0.000 1.366 112 I HN 0.316 nan 8.210 nan 0.000 0.466 113 P HA 0.083 nan 4.420 nan 0.000 0.270 113 P C 0.297 177.608 177.300 0.019 0.000 1.221 113 P CA -0.143 62.950 63.100 -0.011 0.000 0.788 113 P CB 0.561 32.211 31.700 -0.083 0.000 0.904 114 R N 0.101 120.620 120.500 0.032 0.000 2.189 114 R HA 0.017 4.357 4.340 0.000 0.000 0.223 114 R C 0.031 176.360 176.300 0.048 0.000 1.092 114 R CA 0.699 56.829 56.100 0.051 0.000 0.989 114 R CB -0.202 30.140 30.300 0.070 0.000 0.876 114 R HN 0.282 nan 8.270 nan 0.000 0.457 115 V N 0.855 120.791 119.914 0.037 0.000 2.350 115 V HA 0.161 4.281 4.120 0.000 0.000 0.276 115 V C 0.035 176.201 176.094 0.121 0.000 1.028 115 V CA -0.282 62.058 62.300 0.066 0.000 0.860 115 V CB 1.552 33.403 31.823 0.047 0.000 0.990 115 V HN -0.007 nan 8.190 nan 0.000 0.453 116 T N 5.557 120.211 114.554 0.167 0.000 3.209 116 T HA 0.439 4.789 4.350 0.000 0.000 0.366 116 T C -0.871 174.034 174.700 0.341 0.000 1.293 116 T CA -0.534 61.725 62.100 0.265 0.000 1.417 116 T CB -0.566 68.385 68.868 0.140 0.000 1.013 116 T HN 0.900 nan 8.240 nan 0.000 0.572 117 N N 2.570 121.528 118.700 0.430 0.000 3.186 117 N HA 0.065 4.805 4.740 0.000 0.000 0.230 117 N C 0.415 175.431 175.510 -0.823 0.000 1.062 117 N CA -0.608 52.423 53.050 -0.031 0.000 1.084 117 N CB 1.246 39.692 38.487 -0.068 0.000 1.662 117 N HN 0.309 nan 8.380 nan 0.000 0.627 118 Q N 1.170 120.049 119.800 -1.534 0.000 2.103 118 Q HA -0.241 4.099 4.340 0.000 0.000 0.213 118 Q C 0.408 175.863 176.000 -0.910 0.000 1.008 118 Q CA 2.642 57.414 55.803 -1.719 0.000 0.879 118 Q CB -0.125 28.091 28.738 -0.869 0.000 0.946 118 Q HN 0.773 nan 8.270 nan 0.000 0.413 119 N N 1.381 119.771 118.700 -0.517 0.000 3.210 119 N HA 0.062 4.802 4.740 0.000 0.000 0.314 119 N C -0.779 174.595 175.510 -0.227 0.000 1.291 119 N CA -0.044 52.825 53.050 -0.301 0.000 1.202 119 N CB -0.533 37.838 38.487 -0.193 0.000 1.475 119 N HN 0.104 nan 8.380 nan 0.000 0.554 120 L N -2.260 118.811 121.223 -0.254 0.000 2.421 120 L HA 0.508 4.848 4.340 0.000 0.000 0.263 120 L C 0.421 177.244 176.870 -0.078 0.000 1.122 120 L CA -1.161 53.603 54.840 -0.127 0.000 0.804 120 L CB -0.185 41.828 42.059 -0.077 0.000 1.150 120 L HN 0.211 nan 8.230 nan 0.000 0.457 121 S N 0.013 115.690 115.700 -0.039 0.000 3.729 121 S HA 0.352 4.822 4.470 0.000 0.000 0.235 121 S C -1.621 172.977 174.600 -0.003 0.000 1.367 121 S CA -0.962 57.225 58.200 -0.022 0.000 0.907 121 S CB -0.351 62.842 63.200 -0.013 0.000 1.471 121 S HN 0.702 nan 8.310 nan 0.000 0.476 122 P HA -0.251 nan 4.420 nan 0.000 0.222 122 P C 1.561 178.881 177.300 0.034 0.000 1.159 122 P CA 1.112 64.223 63.100 0.019 0.000 0.920 122 P CB -0.140 31.573 31.700 0.020 0.000 0.793 123 V N -0.029 119.898 119.914 0.023 0.000 2.250 123 V HA -0.276 3.844 4.120 0.000 0.000 0.250 123 V C 2.471 178.586 176.094 0.034 0.000 1.060 123 V CA 2.527 64.839 62.300 0.020 0.000 1.030 123 V CB -1.377 30.443 31.823 -0.005 0.000 0.643 123 V HN 0.111 nan 8.190 nan 0.000 0.445 124 E N -0.203 120.019 120.200 0.035 0.000 2.152 124 E HA -0.121 4.229 4.350 0.000 0.000 0.192 124 E C 1.682 178.355 176.600 0.123 0.000 0.983 124 E CA 1.037 57.477 56.400 0.067 0.000 0.818 124 E CB -0.223 29.507 29.700 0.050 0.000 0.758 124 E HN 0.624 nan 8.360 nan 0.000 0.467 125 D N -1.015 119.435 120.400 0.083 0.000 2.340 125 D HA -0.013 4.627 4.640 0.000 0.000 0.220 125 D C 0.923 177.227 176.300 0.006 0.000 1.039 125 D CA 0.880 54.912 54.000 0.053 0.000 0.866 125 D CB 0.297 41.108 40.800 0.018 0.000 0.913 125 D HN 0.244 nan 8.370 nan 0.000 0.523 126 T N -3.344 111.272 114.554 0.104 0.000 3.200 126 T HA 0.023 4.373 4.350 0.000 0.000 0.284 126 T C 0.316 175.280 174.700 0.440 0.000 1.009 126 T CA -0.482 61.704 62.100 0.144 0.000 0.907 126 T CB -0.558 68.373 68.868 0.106 0.000 1.120 126 T HN 0.151 nan 8.240 nan 0.000 0.534 127 H N 1.753 120.995 119.070 0.286 0.000 3.067 127 H HA 0.251 4.807 4.556 -0.000 0.000 0.265 127 H C 0.987 176.487 175.328 0.286 0.000 1.234 127 H CA -0.735 55.452 56.048 0.232 0.000 1.452 127 H CB 0.697 30.549 29.762 0.150 0.000 1.527 127 H HN 0.136 nan 8.280 nan 0.000 0.486 128 L N 5.145 126.402 121.223 0.056 0.000 1.961 128 L HA -0.211 4.129 4.340 0.000 0.000 0.210 128 L C 2.005 178.713 176.870 -0.270 0.000 1.072 128 L CA 1.570 56.246 54.840 -0.272 0.000 0.749 128 L CB -0.710 41.170 42.059 -0.300 0.000 0.889 128 L HN 0.673 nan 8.230 nan 0.000 0.432 129 L N -0.058 120.931 121.223 -0.390 0.000 2.051 129 L HA -0.307 4.033 4.340 0.000 0.000 0.214 129 L C 2.514 179.179 176.870 -0.343 0.000 1.076 129 L CA 1.991 56.587 54.840 -0.407 0.000 0.758 129 L CB -0.850 40.998 42.059 -0.352 0.000 0.890 129 L HN 0.511 nan 8.230 nan 0.000 0.433 130 N N -0.997 117.415 118.700 -0.481 0.000 2.244 130 N HA -0.249 4.491 4.740 0.000 0.000 0.183 130 N C 2.009 177.528 175.510 0.015 0.000 1.016 130 N CA 1.178 54.179 53.050 -0.082 0.000 0.866 130 N CB 0.069 38.721 38.487 0.275 0.000 0.980 130 N HN 0.375 nan 8.380 nan 0.000 0.430 131 Y N 1.644 121.890 120.300 -0.090 0.000 2.184 131 Y HA -0.022 4.528 4.550 0.000 0.000 0.290 131 Y C 2.160 178.002 175.900 -0.097 0.000 1.129 131 Y CA 1.207 59.277 58.100 -0.049 0.000 1.144 131 Y CB -0.535 37.942 38.460 0.028 0.000 0.995 131 Y HN -0.030 nan 8.280 nan 0.000 0.513 132 L N -0.018 121.040 121.223 -0.274 0.000 2.201 132 L HA -0.146 4.194 4.340 0.000 0.000 0.212 132 L C 2.540 179.358 176.870 -0.087 0.000 1.105 132 L CA 1.694 56.346 54.840 -0.313 0.000 0.775 132 L CB -0.387 41.485 42.059 -0.311 0.000 0.913 132 L HN 0.154 nan 8.230 nan 0.000 0.440 133 R N -0.276 120.196 120.500 -0.047 0.000 2.156 133 R HA -0.060 4.280 4.340 0.000 0.000 0.207 133 R C 2.124 178.566 176.300 0.237 0.000 1.040 133 R CA 1.476 57.636 56.100 0.100 0.000 1.013 133 R CB 0.102 30.435 30.300 0.054 0.000 0.931 133 R HN 0.331 nan 8.270 nan 0.000 0.465 134 T N -3.595 110.978 114.554 0.031 0.000 2.985 134 T HA 0.157 4.507 4.350 0.000 0.000 0.254 134 T C 0.381 174.781 174.700 -0.499 0.000 1.021 134 T CA 0.334 62.403 62.100 -0.053 0.000 0.957 134 T CB 0.098 68.964 68.868 -0.003 0.000 1.047 134 T HN 0.320 nan 8.240 nan 0.000 0.511 135 N N 1.444 119.714 118.700 -0.717 0.000 2.776 135 N HA -0.174 4.566 4.740 0.000 0.000 0.250 135 N C -0.107 175.232 175.510 -0.286 0.000 1.112 135 N CA 0.762 53.301 53.050 -0.851 0.000 0.733 135 N CB -1.777 35.768 38.487 -1.571 0.000 1.097 135 N HN 0.869 nan 8.380 nan 0.000 0.558 136 S N -1.022 114.624 115.700 -0.089 0.000 2.579 136 S HA 0.467 4.937 4.470 0.000 0.000 0.275 136 S C -2.256 172.430 174.600 0.143 0.000 1.345 136 S CA -1.016 57.209 58.200 0.040 0.000 1.031 136 S CB 0.981 64.231 63.200 0.083 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 0.124 0.000 1.183 137 P CA 0.148 63.317 63.100 0.116 0.000 0.763 137 P CB 0.631 32.376 31.700 0.075 0.000 0.807 138 S N 2.041 117.789 115.700 0.081 0.000 2.843 138 S HA 0.453 4.923 4.470 0.000 0.000 0.301 138 S C 0.608 175.096 174.600 -0.186 0.000 1.206 138 S CA -0.695 57.486 58.200 -0.032 0.000 0.875 138 S CB 0.349 63.573 63.200 0.040 0.000 1.248 138 S HN 0.343 nan 8.310 nan 0.000 0.555 139 I N -1.405 118.884 120.570 -0.468 0.000 3.883 139 I HA 0.494 4.664 4.170 0.000 0.000 0.326 139 I C -0.853 174.921 176.117 -0.571 0.000 1.283 139 I CA -0.408 60.609 61.300 -0.470 0.000 1.161 139 I CB -0.320 37.375 38.000 -0.508 0.000 1.012 139 I HN 0.248 nan 8.210 nan 0.000 0.421 140 F N 1.446 121.197 119.950 -0.332 0.000 2.379 140 F HA 0.595 5.122 4.527 -0.000 0.000 0.332 140 F C 0.217 175.830 175.800 -0.312 0.000 1.096 140 F CA -0.888 56.857 58.000 -0.424 0.000 1.105 140 F CB 1.294 39.768 39.000 -0.877 0.000 1.189 140 F HN -0.325 nan 8.300 nan 0.000 0.515 141 V N 1.892 121.866 119.914 0.100 0.000 2.577 141 V HA 0.371 4.491 4.120 0.000 0.000 0.303 141 V C -0.456 175.746 176.094 0.180 0.000 1.042 141 V CA -0.740 61.625 62.300 0.109 0.000 0.872 141 V CB 1.859 33.725 31.823 0.072 0.000 0.998 141 V HN 0.818 nan 8.190 nan 0.000 0.423 142 S N 3.066 118.858 115.700 0.154 0.000 2.585 142 S HA 0.832 5.302 4.470 0.000 0.000 0.277 142 S C 0.126 174.735 174.600 0.015 0.000 1.241 142 S CA -0.464 57.807 58.200 0.119 0.000 1.041 142 S CB 1.675 64.936 63.200 0.103 0.000 0.987 142 S HN 1.014 nan 8.310 nan 0.000 0.512 143 T N -1.094 113.485 114.554 0.041 0.000 2.843 143 T HA 0.686 5.036 4.350 0.000 0.000 0.302 143 T C -0.761 173.930 174.700 -0.015 0.000 1.232 143 T CA -0.744 61.364 62.100 0.013 0.000 1.009 143 T CB 1.788 70.730 68.868 0.125 0.000 1.254 143 T HN 0.430 nan 8.240 nan 0.000 0.504 144 T N 0.437 114.986 114.554 -0.008 0.000 2.861 144 T HA 0.524 4.874 4.350 0.000 0.000 0.287 144 T C -0.219 174.498 174.700 0.028 0.000 1.003 144 T CA -0.755 61.341 62.100 -0.007 0.000 0.977 144 T CB 0.993 69.885 68.868 0.039 0.000 0.996 144 T HN 0.707 nan 8.240 nan 0.000 0.448 145 R N 1.848 122.366 120.500 0.031 0.000 2.698 145 R HA 0.413 4.753 4.340 0.000 0.000 0.266 145 R C 0.334 176.654 176.300 0.034 0.000 1.026 145 R CA -0.182 55.941 56.100 0.039 0.000 1.102 145 R CB 0.317 30.644 30.300 0.044 0.000 0.978 145 R HN 0.693 nan 8.270 nan 0.000 0.436 146 A N 3.466 126.298 122.820 0.020 0.000 2.354 146 A HA 0.290 4.610 4.320 0.000 0.000 0.269 146 A C -0.120 177.388 177.584 -0.128 0.000 1.109 146 A CA -0.423 51.577 52.037 -0.061 0.000 0.800 146 A CB 0.541 19.527 19.000 -0.024 0.000 1.045 146 A HN 0.673 nan 8.150 nan 0.000 0.489 147 R N 0.647 120.973 120.500 -0.289 0.000 2.407 147 R HA 0.576 4.916 4.340 0.000 0.000 0.303 147 R C -1.686 174.285 176.300 -0.548 0.000 0.981 147 R CA -0.178 55.773 56.100 -0.248 0.000 0.905 147 R CB 1.264 31.519 30.300 -0.076 0.000 1.099 147 R HN 0.739 nan 8.270 nan 0.000 0.459 148 Y N 0.692 121.023 120.300 0.051 0.000 2.553 148 Y HA 0.209 4.760 4.550 0.000 0.000 0.347 148 Y C 0.284 176.209 175.900 0.042 0.000 1.019 148 Y CA -1.285 56.844 58.100 0.049 0.000 1.032 148 Y CB 1.393 39.881 38.460 0.047 0.000 1.284 148 Y HN 0.660 nan 8.280 nan 0.000 0.466 149 N N 0.015 118.833 118.700 0.197 0.000 2.366 149 N HA 0.041 4.781 4.740 0.000 0.000 0.277 149 N C -0.094 175.486 175.510 0.116 0.000 1.275 149 N CA -0.555 52.568 53.050 0.122 0.000 0.964 149 N CB 0.162 38.704 38.487 0.092 0.000 1.167 149 N HN 0.620 nan 8.380 nan 0.000 0.568 150 N N -0.960 117.786 118.700 0.078 0.000 2.551 150 N HA 0.040 4.780 4.740 0.000 0.000 0.199 150 N C 0.451 175.992 175.510 0.053 0.000 1.277 150 N CA 0.362 53.447 53.050 0.059 0.000 0.870 150 N CB -0.144 38.369 38.487 0.044 0.000 1.028 150 N HN 0.518 nan 8.380 nan 0.000 0.452 151 L N -1.615 119.647 121.223 0.066 0.000 2.817 151 L HA 0.354 4.694 4.340 0.000 0.000 0.248 151 L C 0.959 177.863 176.870 0.056 0.000 1.133 151 L CA 0.206 55.079 54.840 0.055 0.000 0.935 151 L CB 0.321 42.414 42.059 0.057 0.000 1.266 151 L HN 0.335 nan 8.230 nan 0.000 0.535 152 G N 1.160 110.006 108.800 0.077 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 0.021 175.015 174.900 0.156 0.000 0.984 152 G CA -0.272 44.852 45.100 0.040 0.000 0.660 152 G HN 0.171 nan 8.290 nan 0.000 0.525 153 L N 0.854 122.209 121.223 0.219 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 0.328 0.000 1.065 153 L CA -0.784 54.204 54.840 0.245 0.000 0.806 153 L CB 1.415 43.558 42.059 0.140 0.000 1.175 153 L HN 0.362 nan 8.230 nan 0.000 0.431 154 E N 4.522 124.900 120.200 0.297 0.000 2.376 154 E HA 0.299 4.649 4.350 0.000 0.000 0.266 154 E C -0.686 175.887 176.600 -0.044 0.000 1.009 154 E CA -0.303 56.066 56.400 -0.052 0.000 0.902 154 E CB 0.754 30.401 29.700 -0.089 0.000 0.972 154 E HN 0.502 nan 8.360 nan 0.000 0.439 155 I N 0.269 120.767 120.570 -0.119 0.000 3.067 155 I HA 0.464 4.634 4.170 0.000 0.000 0.312 155 I C -0.251 175.843 176.117 -0.039 0.000 1.073 155 I CA -1.213 60.066 61.300 -0.035 0.000 1.016 155 I CB 1.803 39.800 38.000 -0.005 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 0.009 0.000 2.905 156 T HA 0.176 4.526 4.350 0.000 0.000 0.299 156 T C -2.188 172.540 174.700 0.047 0.000 1.024 156 T CA -0.133 61.989 62.100 0.037 0.000 1.151 156 T CB -0.238 68.648 68.868 0.030 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 -0.743 176.703 177.300 0.243 0.000 1.292 157 P CA -1.223 61.978 63.100 0.169 0.000 0.842 157 P CB 0.791 32.614 31.700 0.204 0.000 1.207 158 W N 1.423 122.784 121.300 0.100 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 0.064 0.000 1.383 158 W CA 1.355 58.730 57.345 0.050 0.000 1.283 158 W CB -0.084 29.401 29.460 0.041 0.000 1.253 158 W HN 0.168 nan 8.180 nan 0.000 0.563 159 T N 8.618 122.788 114.554 -0.640 0.000 2.861 159 T HA 0.318 4.668 4.350 0.000 0.000 0.287 159 T C -2.511 171.360 174.700 -1.381 0.000 1.003 159 T CA -1.439 60.111 62.100 -0.917 0.000 0.977 159 T CB 1.671 70.170 68.868 -0.615 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 0.377 177.276 177.300 -0.667 0.000 1.200 160 P CA -0.010 62.523 63.100 -0.944 0.000 0.772 160 P CB 0.453 31.808 31.700 -0.576 0.000 0.855 161 H N 0.028 118.842 119.070 -0.427 0.000 2.462 161 H HA -0.080 4.476 4.556 0.000 0.000 0.292 161 H C 1.690 176.890 175.328 -0.213 0.000 1.049 161 H CA 1.309 57.176 56.048 -0.302 0.000 1.334 161 H CB 0.080 29.715 29.762 -0.211 0.000 1.404 161 H HN 0.433 nan 8.280 nan 0.000 0.544 162 S N 0.395 116.067 115.700 -0.046 0.000 2.603 162 S HA 0.133 4.603 4.470 0.000 0.000 0.220 162 S C 2.194 176.734 174.600 -0.101 0.000 0.967 162 S CA 0.224 58.406 58.200 -0.029 0.000 0.920 162 S CB 0.127 63.358 63.200 0.051 0.000 0.773 162 S HN 0.442 nan 8.310 nan 0.000 0.529 163 A N 3.258 125.937 122.820 -0.235 0.000 1.971 163 A HA -0.248 4.072 4.320 0.000 0.000 0.222 163 A C 1.829 179.301 177.584 -0.187 0.000 1.182 163 A CA 2.081 53.929 52.037 -0.314 0.000 0.649 163 A CB -1.146 17.489 19.000 -0.608 0.000 0.818 163 A HN 0.737 nan 8.150 nan 0.000 0.458 164 N N -0.036 118.582 118.700 -0.137 0.000 2.461 164 N HA 0.046 4.786 4.740 0.000 0.000 0.188 164 N C -0.686 174.807 175.510 -0.028 0.000 1.134 164 N CA 0.236 53.244 53.050 -0.070 0.000 0.878 164 N CB -0.024 38.426 38.487 -0.063 0.000 0.972 164 N HN 0.637 nan 8.380 nan 0.000 0.456 165 N N 1.289 119.971 118.700 -0.030 0.000 2.417 165 N HA 0.284 5.024 4.740 0.000 0.000 0.274 165 N C -0.622 174.884 175.510 -0.006 0.000 0.987 165 N CA -0.748 52.294 53.050 -0.014 0.000 0.912 165 N CB 0.876 39.352 38.487 -0.018 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 -0.010 0.000 2.615 166 N HA -0.265 4.475 4.740 0.000 0.000 0.167 166 N C -0.669 174.813 175.510 -0.047 0.000 0.858 166 N CA 0.668 53.696 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 1.383 121.896 120.570 -0.096 0.000 2.312 167 I HA 0.430 4.600 4.170 0.000 0.000 0.291 167 I C 0.426 176.538 176.117 -0.008 0.000 1.031 167 I CA -0.022 61.206 61.300 -0.120 0.000 1.293 167 I CB 0.508 38.385 38.000 -0.205 0.000 1.403 167 I HN 0.327 nan 8.210 nan 0.000 0.484 168 I N 6.123 126.700 120.570 0.011 0.000 2.769 168 I HA 0.457 4.627 4.170 0.000 0.000 0.298 168 I C -1.443 174.734 176.117 0.100 0.000 1.128 168 I CA -0.607 60.791 61.300 0.164 0.000 1.031 168 I CB 2.214 40.361 38.000 0.245 0.000 1.235 168 I HN 0.337 nan 8.210 nan 0.000 0.423 169 Y N 4.608 125.109 120.300 0.335 0.000 2.468 169 Y HA 0.536 5.086 4.550 0.000 0.000 0.342 169 Y C -0.107 175.853 175.900 0.101 0.000 1.021 169 Y CA -0.673 57.517 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 3.030 123.544 120.500 0.024 0.000 2.396 170 R HA 0.337 4.677 4.340 0.000 0.000 0.292 170 R C -1.716 174.372 176.300 -0.354 0.000 1.240 170 R CA -0.475 55.400 56.100 -0.374 0.000 1.270 170 R CB 0.010 30.020 30.300 -0.483 0.000 1.108 170 R HN 0.689 nan 8.270 nan 0.000 0.573 171 Y N 1.264 121.494 120.300 -0.117 0.000 2.346 171 Y HA 0.055 4.605 4.550 0.000 0.000 0.330 171 Y C 0.674 176.505 175.900 -0.116 0.000 1.178 171 Y CA 0.117 58.207 58.100 -0.017 0.000 1.331 171 Y CB 0.802 39.390 38.460 0.213 0.000 1.253 171 Y HN 0.443 nan 8.280 nan 0.000 0.529 172 E N 3.805 124.042 120.200 0.062 0.000 2.133 172 E HA 0.548 4.898 4.350 0.000 0.000 0.274 172 E C -1.566 175.017 176.600 -0.028 0.000 0.930 172 E CA -0.456 55.897 56.400 -0.078 0.000 0.770 172 E CB 0.675 30.316 29.700 -0.099 0.000 1.104 172 E HN 0.598 nan 8.360 nan 0.000 0.403 173 I N 4.007 124.480 120.570 -0.163 0.000 2.608 173 I HA 0.399 4.569 4.170 0.000 0.000 0.295 173 I C -1.166 174.763 176.117 -0.313 0.000 1.049 173 I CA -0.725 60.536 61.300 -0.064 0.000 1.063 173 I CB 1.610 39.603 38.000 -0.011 0.000 1.248 173 I HN 0.486 nan 8.210 nan 0.000 0.424 174 F N 4.431 124.548 119.950 0.278 0.000 2.659 174 F HA 0.765 5.292 4.527 0.000 0.000 0.342 174 F C 0.045 176.032 175.800 0.312 0.000 1.168 174 F CA -0.382 57.803 58.000 0.310 0.000 1.003 174 F CB 1.759 41.012 39.000 0.420 0.000 1.267 174 F HN 0.463 nan 8.300 nan 0.000 0.463 175 A N 4.013 126.976 122.820 0.239 0.000 2.566 175 A HA 0.956 5.276 4.320 0.000 0.000 0.292 175 A C -3.056 174.519 177.584 -0.015 0.000 1.112 175 A CA -1.821 50.138 52.037 -0.130 0.000 0.707 175 A CB 2.210 20.848 19.000 -0.603 0.000 1.302 175 A HN 0.261 nan 8.150 nan 0.000 0.409 176 P HA 0.480 nan 4.420 nan 0.000 0.284 176 P C 0.740 178.115 177.300 0.125 0.000 1.253 176 P CA 1.439 64.540 63.100 0.002 0.000 0.800 176 P CB 1.215 32.890 31.700 -0.041 0.000 0.961 177 G N 1.641 110.524 108.800 0.138 0.000 2.539 177 G HA2 0.254 4.214 3.960 0.000 0.000 0.256 177 G HA3 0.254 4.214 3.960 0.000 0.000 0.256 177 G C 0.024 174.939 174.900 0.025 0.000 1.233 177 G CA 0.440 45.627 45.100 0.144 0.000 0.936 177 G HN 1.275 nan 8.290 nan 0.000 0.571 178 G N -2.128 106.579 108.800 -0.155 0.000 2.697 178 G HA2 0.365 4.325 3.960 0.000 0.000 0.686 178 G HA3 0.365 4.325 3.960 0.000 0.000 0.686 178 G C -0.503 174.221 174.900 -0.294 0.000 1.179 178 G CA 0.009 44.659 45.100 -0.750 0.000 0.765 178 G HN 1.573 nan 8.290 nan 0.000 0.649 179 I N 1.249 121.661 120.570 -0.263 0.000 2.395 179 I HA 0.236 4.406 4.170 0.000 0.000 0.289 179 I C 0.228 176.274 176.117 -0.120 0.000 1.023 179 I CA -0.441 60.788 61.300 -0.118 0.000 1.350 179 I CB 1.491 39.449 38.000 -0.071 0.000 1.409 179 I HN 0.479 nan 8.210 nan 0.000 0.507 180 D N 7.280 127.638 120.400 -0.071 0.000 2.453 180 D HA 0.100 4.740 4.640 0.000 0.000 0.223 180 D C 1.155 177.432 176.300 -0.038 0.000 1.183 180 D CA -0.172 53.802 54.000 -0.043 0.000 0.933 180 D CB 0.691 41.484 40.800 -0.010 0.000 1.038 180 D HN 0.301 nan 8.370 nan 0.000 0.513 181 I N 3.540 124.107 120.570 -0.005 0.000 2.163 181 I HA -0.279 3.891 4.170 0.000 0.000 0.243 181 I C 2.098 178.274 176.117 0.099 0.000 1.085 181 I CA 0.975 62.334 61.300 0.099 0.000 1.347 181 I CB -1.217 36.832 38.000 0.081 0.000 1.044 181 I HN 0.453 nan 8.210 nan 0.000 0.408 182 N N 1.563 120.284 118.700 0.035 0.000 2.104 182 N HA -0.167 4.573 4.740 0.000 0.000 0.190 182 N C 1.686 177.194 175.510 -0.002 0.000 1.024 182 N CA 2.044 55.109 53.050 0.024 0.000 0.853 182 N CB -0.103 38.391 38.487 0.012 0.000 1.008 182 N HN 0.317 nan 8.380 nan 0.000 0.424 183 A N -1.164 121.645 122.820 -0.018 0.000 2.072 183 A HA 0.133 4.453 4.320 0.000 0.000 0.216 183 A C 2.160 179.669 177.584 -0.124 0.000 1.156 183 A CA 1.102 53.135 52.037 -0.007 0.000 0.701 183 A CB -0.256 18.784 19.000 0.066 0.000 0.816 183 A HN 0.363 nan 8.150 nan 0.000 0.458 184 S N -0.998 114.534 115.700 -0.280 0.000 2.439 184 S HA 0.315 4.785 4.470 0.000 0.000 0.224 184 S C 0.061 174.132 174.600 -0.883 0.000 1.029 184 S CA 0.288 58.078 58.200 -0.683 0.000 0.946 184 S CB -0.128 62.546 63.200 -0.877 0.000 0.797 184 S HN 0.445 nan 8.310 nan 0.000 0.504 185 F N 0.835 120.681 119.950 -0.172 0.000 2.631 185 F HA 0.552 5.079 4.527 0.000 0.000 0.328 185 F C 0.311 175.989 175.800 -0.203 0.000 1.067 185 F CA -1.174 56.705 58.000 -0.201 0.000 0.969 185 F CB 1.048 39.931 39.000 -0.195 0.000 1.332 185 F HN -0.265 nan 8.300 nan 0.000 0.490 186 S N 0.504 116.166 115.700 -0.062 0.000 2.616 186 S HA 0.557 5.027 4.470 0.000 0.000 0.277 186 S C -0.175 174.393 174.600 -0.053 0.000 1.234 186 S CA -1.015 57.059 58.200 -0.211 0.000 1.028 186 S CB 1.022 63.788 63.200 -0.724 0.000 0.988 186 S HN 0.405 nan 8.310 nan 0.000 0.522 187 R N 1.304 121.837 120.500 0.054 0.000 2.528 187 R HA 0.319 4.659 4.340 0.000 0.000 0.271 187 R C 0.192 176.621 176.300 0.215 0.000 1.056 187 R CA -0.573 55.593 56.100 0.110 0.000 1.117 187 R CB 0.006 30.358 30.300 0.086 0.000 1.085 187 R HN 0.718 nan 8.270 nan 0.000 0.530 188 N N 0.467 119.251 118.700 0.141 0.000 2.741 188 N HA -0.186 4.554 4.740 0.000 0.000 0.251 188 N C -1.594 173.769 175.510 -0.245 0.000 1.112 188 N CA 1.160 54.285 53.050 0.125 0.000 0.750 188 N CB -1.148 37.355 38.487 0.026 0.000 1.119 188 N HN 0.602 nan 8.380 nan 0.000 0.561 189 H N -0.799 117.988 119.070 -0.473 0.000 2.851 189 H HA 0.387 4.943 4.556 0.000 0.000 0.372 189 H C 0.110 174.717 175.328 -1.202 0.000 1.158 189 H CA -0.809 54.808 56.048 -0.718 0.000 1.159 189 H CB 0.869 30.274 29.762 -0.596 0.000 1.757 189 H HN 0.086 nan 8.280 nan 0.000 0.546 190 N N 2.566 120.771 118.700 -0.825 0.000 2.454 190 N HA -0.004 4.736 4.740 0.000 0.000 0.254 190 N C -2.015 173.233 175.510 -0.436 0.000 1.228 190 N CA -0.920 51.762 53.050 -0.614 0.000 0.900 190 N CB 0.860 39.260 38.487 -0.145 0.000 1.089 190 N HN 0.433 nan 8.380 nan 0.000 0.449 191 P HA 0.156 nan 4.420 nan 0.000 0.227 191 P C -0.719 176.466 177.300 -0.193 0.000 1.801 191 P CA -0.185 62.727 63.100 -0.312 0.000 0.971 191 P CB -0.799 30.733 31.700 -0.280 0.000 1.653 192 F N -0.763 119.081 119.950 -0.177 0.000 2.829 192 F HA -0.191 4.336 4.527 0.000 0.000 0.237 192 F C -1.387 174.300 175.800 -0.188 0.000 1.017 192 F CA -0.285 57.627 58.000 -0.147 0.000 0.882 192 F CB -2.189 36.741 39.000 -0.117 0.000 0.795 192 F HN 0.228 nan 8.300 nan 0.000 0.848 193 P HA 0.157 nan 4.420 nan 0.000 0.278 193 P C -0.158 177.067 177.300 -0.125 0.000 1.266 193 P CA -0.565 62.434 63.100 -0.168 0.000 0.807 193 P CB 0.822 32.367 31.700 -0.259 0.000 1.094 194 N N 0.803 119.379 118.700 -0.206 0.000 2.438 194 N HA -0.043 4.697 4.740 0.000 0.000 0.267 194 N C 0.981 176.405 175.510 -0.143 0.000 1.222 194 N CA 0.517 53.420 53.050 -0.245 0.000 0.930 194 N CB 0.220 38.321 38.487 -0.643 0.000 1.083 194 N HN 0.234 nan 8.380 nan 0.000 0.476 195 Q N 1.906 121.676 119.800 -0.050 0.000 2.230 195 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 195 Q C -0.025 175.965 176.000 -0.016 0.000 0.963 195 Q CA 1.016 56.812 55.803 -0.012 0.000 0.866 195 Q CB 0.168 28.917 28.738 0.020 0.000 0.931 195 Q HN 0.701 nan 8.270 nan 0.000 0.452 196 D N 1.071 121.457 120.400 -0.022 0.000 2.371 196 D HA -0.027 4.613 4.640 0.000 0.000 0.234 196 D C 0.009 176.274 176.300 -0.057 0.000 1.049 196 D CA 0.352 54.344 54.000 -0.012 0.000 0.907 196 D CB -0.048 40.775 40.800 0.038 0.000 0.891 196 D HN 0.236 nan 8.370 nan 0.000 0.531 197 E N 0.448 120.587 120.200 -0.102 0.000 2.343 197 E HA 0.210 4.560 4.350 0.000 0.000 0.269 197 E C -0.658 175.905 176.600 -0.062 0.000 1.047 197 E CA -0.458 55.872 56.400 -0.115 0.000 0.874 197 E CB 0.687 30.286 29.700 -0.169 0.000 1.033 197 E HN -0.138 nan 8.360 nan 0.000 0.409 198 I N 3.809 124.350 120.570 -0.049 0.000 2.439 198 I HA 0.178 4.348 4.170 0.000 0.000 0.285 198 I C -0.476 175.565 176.117 -0.126 0.000 1.021 198 I CA -0.536 60.703 61.300 -0.101 0.000 1.091 198 I CB 1.280 39.246 38.000 -0.055 0.000 1.242 198 I HN 0.464 nan 8.210 nan 0.000 0.439 199 T N 6.526 120.965 114.554 -0.192 0.000 2.837 199 T HA 0.574 4.924 4.350 0.000 0.000 0.285 199 T C -0.423 174.138 174.700 -0.232 0.000 0.984 199 T CA -0.181 61.868 62.100 -0.085 0.000 1.049 199 T CB 0.743 69.587 68.868 -0.039 0.000 0.947 199 T HN 0.113 nan 8.240 nan 0.000 0.472 200 F N 3.863 123.875 119.950 0.103 0.000 2.382 200 F HA 0.368 4.895 4.527 -0.000 0.000 0.361 200 F C -2.277 173.581 175.800 0.096 0.000 1.109 200 F CA -2.649 55.402 58.000 0.085 0.000 1.031 200 F CB 1.465 40.467 39.000 0.004 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 0.741 177.989 177.300 -0.087 0.000 1.226 201 P CA 0.590 63.736 63.100 0.076 0.000 0.765 201 P CB 0.988 32.788 31.700 0.167 0.000 0.835 202 G N 2.399 111.083 108.800 -0.193 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 0.584 175.390 174.900 -0.156 0.000 0.979 202 G CA 0.234 45.186 45.100 -0.247 0.000 0.641 202 G HN 0.981 nan 8.290 nan 0.000 0.530 203 G N -1.003 107.770 108.800 -0.045 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 -0.296 174.581 174.900 -0.038 0.000 1.338 203 G CA 0.120 45.221 45.100 0.001 0.000 0.883 203 G HN 1.439 nan 8.290 nan 0.000 0.570 204 I N 0.210 120.761 120.570 -0.032 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 60.381 61.300 -0.088 0.000 1.038 204 I CB 2.178 40.085 38.000 -0.155 0.000 1.238 204 I HN 0.573 nan 8.210 nan 0.000 0.420 205 R N 4.816 125.425 120.500 0.182 0.000 2.490 205 R HA 0.266 4.606 4.340 0.000 0.000 0.278 205 R C -1.696 174.658 176.300 0.091 0.000 1.069 205 R CA -1.477 54.709 56.100 0.143 0.000 1.080 205 R CB 0.419 30.825 30.300 0.176 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 0.633 177.865 177.300 -0.114 0.000 1.150 206 P CA 1.434 64.459 63.100 -0.126 0.000 0.843 206 P CB -0.006 31.607 31.700 -0.146 0.000 0.787 207 E N -1.115 118.950 120.200 -0.224 0.000 2.396 207 E HA -0.172 4.178 4.350 0.000 0.000 0.200 207 E C 0.739 177.078 176.600 -0.436 0.000 1.023 207 E CA 0.893 57.059 56.400 -0.389 0.000 0.857 207 E CB -1.001 28.338 29.700 -0.602 0.000 0.775 207 E HN 0.264 nan 8.360 nan 0.000 0.525 208 F N 0.820 120.803 119.950 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 0.377 0.000 1.091 208 F CA -0.336 57.784 58.000 0.200 0.000 1.300 208 F CB 0.474 39.508 39.000 0.056 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 -0.212 61.229 61.300 0.235 0.000 1.245 209 I CB 1.297 39.396 38.000 0.166 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 4.315 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 1.353 57.033 56.100 -0.699 0.000 0.960 210 R CB 0.341 29.983 30.300 -1.097 0.000 0.855 210 R HN 0.812 nan 8.270 nan 0.000 0.432 211 S N -2.527 113.159 115.700 -0.023 0.000 2.727 211 S HA 0.456 4.926 4.470 0.000 0.000 0.278 211 S C -0.840 173.919 174.600 0.266 0.000 1.186 211 S CA -0.676 57.641 58.200 0.194 0.000 0.836 211 S CB 2.091 65.359 63.200 0.112 0.000 1.186 211 S HN 0.047 nan 8.310 nan 0.000 0.499 212 T N 0.340 115.033 114.554 0.233 0.000 2.957 212 T HA 0.532 4.882 4.350 0.000 0.000 0.336 212 T C -2.362 172.476 174.700 0.229 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 -0.128 0.000 1.055 213 Y CA -1.626 56.393 58.100 -0.135 0.000 1.143 213 Y CB 1.229 39.515 38.460 -0.290 0.000 1.193 213 Y HN 0.659 nan 8.280 nan 0.000 0.477 214 E N 3.728 123.940 120.200 0.019 0.000 2.081 214 E HA 0.284 4.634 4.350 0.000 0.000 0.281 214 E C -1.713 174.758 176.600 -0.214 0.000 0.986 214 E CA -0.346 55.984 56.400 -0.117 0.000 0.796 214 E CB 0.456 30.268 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 -0.022 176.023 175.900 0.242 0.000 1.101 215 Y CA -0.471 57.684 58.100 0.091 0.000 1.137 215 Y CB 1.540 40.075 38.460 0.126 0.000 1.207 215 Y HN 0.497 nan 8.280 nan 0.000 0.463 216 H N 2.487 121.632 119.070 0.125 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 0.066 0.000 1.363 216 H CB 0.764 30.546 29.762 0.033 0.000 1.532 216 H HN 0.806 nan 8.280 nan 0.000 0.514 217 N N 2.186 120.970 118.700 0.141 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 0.099 0.000 1.047 217 N CA 0.754 53.857 53.050 0.087 0.000 0.707 217 N CB -0.701 37.827 38.487 0.067 0.000 0.937 217 N HN 1.099 nan 8.380 nan 0.000 0.545 218 G N -1.107 107.769 108.800 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 -0.218 174.837 174.900 0.259 0.000 0.976 218 G CA 0.608 45.776 45.100 0.114 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 0.299 0.000 2.176 219 E HA 0.546 4.896 4.350 0.000 0.000 0.267 219 E C 0.544 177.223 176.600 0.132 0.000 0.893 219 E CA -0.955 55.576 56.400 0.219 0.000 0.761 219 E CB 1.432 31.193 29.700 0.102 0.000 1.133 219 E HN 0.336 nan 8.360 nan 0.000 0.409 220 I N 3.237 123.781 120.570 -0.044 0.000 2.683 220 I HA -0.104 4.066 4.170 0.000 0.000 0.286 220 I C 0.811 176.759 176.117 -0.281 0.000 1.175 220 I CA 0.305 61.364 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 5.768 125.482 119.914 -0.334 0.000 3.359 221 V HA 0.223 4.343 4.120 0.000 0.000 0.245 221 V C 0.543 176.462 176.094 -0.292 0.000 1.247 221 V CA 0.409 62.515 62.300 -0.325 0.000 1.145 221 V CB 0.368 31.861 31.823 -0.551 0.000 0.906 221 V HN 0.790 nan 8.190 nan 0.000 0.464 222 R N -0.622 119.705 120.500 -0.289 0.000 2.692 222 R HA 0.559 4.899 4.340 0.000 0.000 0.269 222 R C -2.144 173.984 176.300 -0.287 0.000 1.030 222 R CA -0.610 55.297 56.100 -0.322 0.000 0.882 222 R CB 2.083 32.144 30.300 -0.399 0.000 1.250 222 R HN 0.131 nan 8.270 nan 0.000 0.465 223 I N 2.571 122.949 120.570 -0.320 0.000 2.439 223 I HA 0.328 4.498 4.170 0.000 0.000 0.283 223 I C -1.112 174.946 176.117 -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 6.981 128.352 121.300 0.119 0.000 2.381 224 W HA 0.550 5.210 4.660 -0.000 0.000 0.329 224 W C -0.188 176.453 176.519 0.205 0.000 1.157 224 W CA -0.412 57.044 57.345 0.185 0.000 1.240 224 W CB 1.014 30.582 29.460 0.181 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 0.317 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 -0.349 0.000 1.020 225 I CA -1.050 60.172 61.300 -0.129 0.000 1.088 225 I CB 1.626 39.332 38.000 -0.491 0.000 1.267 225 I HN 0.373 nan 8.210 nan 0.000 0.430 226 N N 8.700 127.053 118.700 -0.578 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 -0.321 0.000 1.022 226 N CA -2.205 50.427 53.050 -0.697 0.000 0.935 226 N CB 1.254 39.085 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 0.056 177.388 177.300 0.054 0.000 1.148 227 P CA 1.206 64.301 63.100 -0.009 0.000 0.822 227 P CB 0.342 32.147 31.700 0.174 0.000 0.784 228 N N -0.818 117.901 118.700 0.030 0.000 2.449 228 N HA -0.020 4.720 4.740 0.000 0.000 0.191 228 N C 0.433 175.920 175.510 -0.038 0.000 1.161 228 N CA -0.101 52.953 53.050 0.007 0.000 0.863 228 N CB -0.579 37.923 38.487 0.026 0.000 0.980 228 N HN 0.167 nan 8.380 nan 0.000 0.458 229 F N 1.767 121.613 119.950 -0.172 0.000 2.607 229 F HA -0.074 4.453 4.527 0.000 0.000 0.374 229 F C 1.754 177.466 175.800 -0.147 0.000 1.104 229 F CA -0.653 57.243 58.000 -0.173 0.000 1.296 229 F CB 0.579 39.497 39.000 -0.138 0.000 1.085 229 F HN -0.132 nan 8.300 nan 0.000 0.584 230 I N 3.400 123.328 120.570 -1.069 0.000 2.229 230 I HA -0.325 3.845 4.170 0.000 0.000 0.250 230 I C 0.806 176.547 176.117 -0.626 0.000 1.096 230 I CA 1.756 62.541 61.300 -0.859 0.000 1.358 230 I CB -0.608 36.847 38.000 -0.907 0.000 1.047 230 I HN 0.663 nan 8.210 nan 0.000 0.422 231 N N -0.297 117.950 118.700 -0.756 0.000 2.841 231 N HA 0.269 5.009 4.740 0.000 0.000 0.257 231 N C -2.075 173.470 175.510 0.058 0.000 1.396 231 N CA -2.214 50.695 53.050 -0.235 0.000 0.823 231 N CB 0.771 39.162 38.487 -0.160 0.000 1.162 231 N HN -0.002 nan 8.380 nan 0.000 0.503 232 P HA -0.153 nan 4.420 nan 0.000 0.220 232 P C 1.364 178.742 177.300 0.129 0.000 1.144 232 P CA 0.940 64.127 63.100 0.144 0.000 0.800 232 P CB 0.226 31.981 31.700 0.091 0.000 0.772 233 S N -0.319 115.428 115.700 0.079 0.000 2.419 233 S HA -0.167 4.303 4.470 0.000 0.000 0.235 233 S C 1.836 176.479 174.600 0.073 0.000 1.019 233 S CA 2.058 60.295 58.200 0.061 0.000 0.982 233 S CB -1.753 61.466 63.200 0.030 0.000 0.789 233 S HN 0.371 nan 8.310 nan 0.000 0.490 234 T N -0.879 113.733 114.554 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 0.075 0.000 1.074 234 T CA -0.023 62.121 62.100 0.073 0.000 0.988 234 T CB -0.471 68.422 68.868 0.043 0.000 0.988 234 T HN 0.387 nan 8.240 nan 0.000 0.530 235 L N 1.033 122.328 121.223 0.121 0.000 2.263 235 L HA -0.111 4.229 4.340 0.000 0.000 0.216 235 L C 2.667 179.611 176.870 0.124 0.000 1.111 235 L CA 1.204 56.110 54.840 0.111 0.000 0.773 235 L CB -0.741 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 0.496 119.262 118.700 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 1.323 54.429 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 -0.095 120.341 120.400 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 -0.255 40.569 40.800 0.039 0.000 0.887 237 D HN 0.051 nan 8.370 nan 0.000 0.529 238 V N 2.585 122.549 119.914 0.085 0.000 2.416 238 V HA -0.060 4.060 4.120 0.000 0.000 0.267 238 V C 1.051 177.223 176.094 0.130 0.000 1.007 238 V CA -0.109 62.257 62.300 0.110 0.000 1.102 238 V CB -0.573 31.312 31.823 0.105 0.000 1.035 238 V HN 0.178 nan 8.190 nan 0.000 0.473 239 S N 4.152 119.945 115.700 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 58.334 58.200 0.152 0.000 0.993 239 S CB 1.541 64.846 63.200 0.176 0.000 0.923 239 S HN 1.516 nan 8.310 nan 0.000 0.567 240 G N -0.224 108.636 108.800 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 -3.489 171.372 174.900 -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 -0.156 62.884 63.100 -0.099 0.000 0.780 241 P CB 0.694 32.311 31.700 -0.138 0.000 0.898 242 S N 1.286 116.953 115.700 -0.054 0.000 2.601 242 S HA 0.231 4.702 4.470 0.000 0.000 0.271 242 S C 0.446 175.012 174.600 -0.057 0.000 1.305 242 S CA -0.700 57.473 58.200 -0.045 0.000 1.022 242 S CB 0.238 63.423 63.200 -0.025 0.000 0.940 242 S HN 0.559 nan 8.310 nan 0.000 0.525 243 N N -0.318 118.350 118.700 -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 0.783 53.798 53.050 -0.058 0.000 0.745 243 N CB -1.220 37.239 38.487 -0.046 0.000 1.104 243 N HN 0.732 nan 8.380 nan 0.000 0.557 244 I N 1.140 121.648 120.570 -0.104 0.000 2.439 244 I HA 0.119 4.289 4.170 0.000 0.000 0.283 244 I C 0.427 176.455 176.117 -0.148 0.000 1.023 244 I CA -0.758 60.456 61.300 -0.144 0.000 1.100 244 I CB 1.745 39.627 38.000 -0.197 0.000 1.238 244 I HN 0.018 nan 8.210 nan 0.000 0.445 245 S N 4.513 120.124 115.700 -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 -0.184 0.000 1.224 245 S CA -0.165 57.944 58.200 -0.152 0.000 1.080 245 S CB 0.146 63.246 63.200 -0.165 0.000 0.801 245 S HN 0.669 nan 8.310 nan 0.000 0.510 246 K N 3.825 124.158 120.400 -0.113 0.000 2.265 246 K HA 0.334 4.654 4.320 0.000 0.000 0.242 246 K C -0.591 176.001 176.600 -0.013 0.000 1.137 246 K CA -0.490 55.757 56.287 -0.066 0.000 1.082 246 K CB 0.056 32.562 32.500 0.011 0.000 1.731 246 K HN 0.617 nan 8.250 nan 0.000 0.392 247 V N 3.124 122.938 119.914 -0.168 0.000 2.924 247 V HA 0.143 4.263 4.120 0.000 0.000 0.305 247 V C 0.098 176.321 176.094 0.215 0.000 1.073 247 V CA -0.236 62.005 62.300 -0.099 0.000 1.098 247 V CB 0.421 31.913 31.823 -0.551 0.000 1.000 247 V HN 0.395 nan 8.190 nan 0.000 0.484 248 F N 2.391 122.428 119.950 0.145 0.000 2.388 248 F HA 0.371 4.898 4.527 -0.000 0.000 0.358 248 F C -0.009 176.096 175.800 0.508 0.000 1.122 248 F CA -1.094 57.088 58.000 0.302 0.000 1.056 248 F CB 0.937 40.069 39.000 0.221 0.000 1.155 248 F HN 0.636 nan 8.300 nan 0.000 0.461 249 W N 6.545 128.110 121.300 0.441 0.000 2.158 249 W HA 0.344 5.004 4.660 -0.000 0.000 0.339 249 W C -0.641 176.123 176.519 0.408 0.000 1.294 249 W CA 0.346 57.998 57.345 0.513 0.000 1.231 249 W CB 0.255 30.059 29.460 0.574 0.000 1.143 249 W HN 0.642 nan 8.180 nan 0.000 0.571 250 H N 1.658 120.329 119.070 -0.664 0.000 2.974 250 H HA 0.322 4.878 4.556 -0.000 0.000 0.366 250 H C -0.852 173.597 175.328 -1.465 0.000 1.155 250 H CA -1.332 54.206 56.048 -0.851 0.000 1.186 250 H CB 0.789 30.399 29.762 -0.254 0.000 1.799 250 H HN 0.552 nan 8.280 nan 0.000 0.541 251 E N 1.761 121.319 120.200 -1.069 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 -0.190 0.000 1.000 251 E CA 0.683 56.747 56.400 -0.560 0.000 0.964 251 E CB 0.146 29.761 29.700 -0.142 0.000 0.955 251 E HN 0.786 nan 8.360 nan 0.000 0.459 252 N N 1.718 120.408 118.700 -0.017 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 0.040 0.000 1.133 252 N CA 0.976 54.055 53.050 0.049 0.000 0.732 252 N CB -1.252 37.267 38.487 0.053 0.000 1.107 252 N HN 0.573 nan 8.380 nan 0.000 0.559 253 H N 1.520 120.446 119.070 -0.240 0.000 3.115 253 H HA 0.001 4.557 4.556 -0.000 0.000 0.324 253 H C 1.628 176.948 175.328 -0.013 0.000 1.007 253 H CA 1.559 57.413 56.048 -0.324 0.000 1.385 253 H CB 0.907 30.345 29.762 -0.540 0.000 1.351 253 H HN 0.306 nan 8.280 nan 0.000 0.592 254 S N 3.130 118.979 115.700 0.247 0.000 2.383 254 S HA -0.160 4.310 4.470 0.000 0.000 0.229 254 S C 0.970 175.789 174.600 0.366 0.000 1.030 254 S CA 1.614 59.975 58.200 0.268 0.000 1.002 254 S CB 0.006 63.308 63.200 0.170 0.000 0.829 254 S HN 0.794 nan 8.310 nan 0.000 0.467 255 E N 0.343 120.908 120.200 0.607 0.000 2.499 255 E HA 0.293 4.643 4.350 0.000 0.000 0.199 255 E C 1.017 177.844 176.600 0.379 0.000 1.016 255 E CA 0.138 56.802 56.400 0.440 0.000 0.933 255 E CB 0.464 30.425 29.700 0.435 0.000 1.050 255 E HN 0.609 nan 8.360 nan 0.000 0.462 256 G N 1.097 109.971 108.800 0.123 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 0.615 175.412 174.900 -0.172 0.000 1.173 256 G CA -0.216 44.664 45.100 -0.367 0.000 0.835 256 G HN 0.086 nan 8.290 nan 0.000 0.534 257 N N 0.595 119.305 118.700 0.017 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 0.054 0.000 1.299 257 N HN 0.031 nan 8.380 nan 0.000 0.501 258 N N 2.065 120.873 118.700 0.180 0.000 2.420 258 N HA 0.211 4.951 4.740 0.000 0.000 0.262 258 N C 0.112 175.762 175.510 0.232 0.000 1.144 258 N CA 0.297 53.476 53.050 0.214 0.000 0.952 258 N CB 0.904 39.571 38.487 0.300 0.000 1.081 258 N HN 0.430 nan 8.380 nan 0.000 0.480 259 M N -1.384 118.298 119.600 0.136 0.000 2.682 259 M HA 0.478 4.958 4.480 0.000 0.000 0.272 259 M C -1.701 174.634 176.300 0.059 0.000 1.232 259 M CA -1.021 54.359 55.300 0.132 0.000 0.849 259 M CB 1.595 34.288 32.600 0.156 0.000 1.695 259 M HN -0.115 nan 8.290 nan 0.000 0.481 260 D N 2.968 123.397 120.400 0.048 0.000 2.472 260 D HA 0.174 4.814 4.640 0.000 0.000 0.237 260 D C 0.492 176.805 176.300 0.021 0.000 1.141 260 D CA 0.687 54.697 54.000 0.018 0.000 0.875 260 D CB 0.980 41.789 40.800 0.016 0.000 1.192 260 D HN 0.819 nan 8.370 nan 0.000 0.450 273 D N 0.783 121.288 120.400 0.175 0.000 2.339 273 D HA 0.152 4.792 4.640 0.000 0.000 0.217 273 D C 1.014 177.418 176.300 0.173 0.000 1.050 273 D CA -0.208 53.886 54.000 0.157 0.000 0.856 273 D CB -0.133 40.757 40.800 0.150 0.000 0.922 273 D HN 0.185 nan 8.370 nan 0.000 0.518 274 F N 1.903 121.909 119.950 0.094 0.000 2.065 274 F HA -0.207 4.320 4.527 0.000 0.000 0.298 274 F C 1.534 177.450 175.800 0.193 0.000 1.112 274 F CA 1.502 59.576 58.000 0.123 0.000 1.212 274 F CB 0.265 39.326 39.000 0.102 0.000 0.975 274 F HN -0.119 nan 8.300 nan 0.000 0.476 275 D N -0.256 120.370 120.400 0.378 0.000 2.363 275 D HA -0.057 4.583 4.640 0.000 0.000 0.226 275 D C 1.680 178.187 176.300 0.346 0.000 1.020 275 D CA 0.503 54.684 54.000 0.303 0.000 0.892 275 D CB 0.167 41.164 40.800 0.328 0.000 0.900 275 D HN 0.348 nan 8.370 nan 0.000 0.531 276 M N -0.203 119.536 119.600 0.232 0.000 2.333 276 M HA 0.088 4.568 4.480 0.000 0.000 0.257 276 M C 0.079 176.333 176.300 -0.077 0.000 1.078 276 M CA -0.354 54.988 55.300 0.070 0.000 1.005 276 M CB -0.156 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 1.516 121.366 119.950 -0.166 0.000 2.472 277 F HA 0.412 4.939 4.527 -0.000 0.000 0.364 277 F C 1.412 177.136 175.800 -0.125 0.000 1.090 277 F CA -0.729 57.119 58.000 -0.253 0.000 1.188 277 F CB 0.583 39.380 39.000 -0.339 0.000 1.105 277 F HN 0.237 nan 8.300 nan 0.000 0.536 278 A N 7.669 130.301 122.820 -0.313 0.000 1.906 278 A HA -0.244 4.076 4.320 0.000 0.000 0.222 278 A C -0.601 176.863 177.584 -0.199 0.000 1.282 278 A CA 2.369 54.253 52.037 -0.255 0.000 0.675 278 A CB -2.344 16.479 19.000 -0.295 0.000 0.838 278 A HN 0.678 nan 8.150 nan 0.000 0.469 279 P HA -0.044 nan 4.420 nan 0.000 0.225 279 P C 0.304 177.415 177.300 -0.315 0.000 1.148 279 P CA 0.996 63.833 63.100 -0.438 0.000 0.779 279 P CB -0.179 31.163 31.700 -0.597 0.000 0.780 280 N N -0.501 117.988 118.700 -0.353 0.000 2.314 280 N HA 0.206 4.946 4.740 0.000 0.000 0.200 280 N C 0.902 175.979 175.510 -0.722 0.000 1.135 280 N CA 0.407 53.242 53.050 -0.359 0.000 0.835 280 N CB 0.391 38.624 38.487 -0.423 0.000 0.989 280 N HN 0.156 nan 8.380 nan 0.000 0.478 281 G N -0.238 107.987 108.800 -0.959 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 -1.763 172.350 174.900 -1.311 0.000 1.339 281 G CA -0.675 43.363 45.100 -1.770 0.000 0.803 281 G HN 0.156 nan 8.290 nan 0.000 0.482 282 E N -1.763 117.518 120.200 -1.530 0.000 2.427 282 E HA 0.334 4.684 4.350 0.000 0.000 0.279 282 E C -1.576 174.658 176.600 -0.610 0.000 1.120 282 E CA -1.037 54.903 56.400 -0.767 0.000 0.869 282 E CB 0.973 30.534 29.700 -0.232 0.000 1.393 282 E HN 0.424 nan 8.360 nan 0.000 0.443 283 I N 2.903 123.358 120.570 -0.190 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 -0.086 0.000 1.121 283 I CA -1.789 59.467 61.300 -0.074 0.000 1.267 283 I CB 0.628 38.656 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 -0.330 176.939 177.300 -0.052 0.000 1.153 284 P CA 1.578 64.622 63.100 -0.093 0.000 0.858 284 P CB 0.009 31.644 31.700 -0.108 0.000 0.789 285 N N -2.985 115.696 118.700 -0.031 0.000 3.378 285 N HA 0.148 4.888 4.740 0.000 0.000 0.294 285 N C -0.618 174.893 175.510 0.001 0.000 1.544 285 N CA -0.739 52.303 53.050 -0.014 0.000 0.872 285 N CB -0.522 37.957 38.487 -0.014 0.000 1.670 285 N HN -0.366 nan 8.380 nan 0.000 0.551 286 N N -1.084 117.620 118.700 0.007 0.000 2.282 286 N HA 0.248 4.988 4.740 0.000 0.000 0.240 286 N C -1.059 174.462 175.510 0.018 0.000 1.182 286 N CA -0.327 52.732 53.050 0.015 0.000 0.874 286 N CB -0.321 38.178 38.487 0.019 0.000 1.126 286 N HN 0.418 nan 8.380 nan 0.000 0.516 287 N N 0.673 119.382 118.700 0.016 0.000 2.415 287 N HA 0.148 4.888 4.740 0.000 0.000 0.248 287 N C 0.623 176.150 175.510 0.028 0.000 1.271 287 N CA -0.024 53.039 53.050 0.021 0.000 0.913 287 N CB 1.203 39.701 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 0.035 0.000 2.475 288 L HA 0.198 4.538 4.340 0.000 0.000 0.250 288 L C 0.500 177.400 176.870 0.050 0.000 1.224 288 L CA -0.578 54.289 54.840 0.044 0.000 0.821 288 L CB 0.124 42.214 42.059 0.051 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 0.080 0.000 0.813 289 L CB 0.000 42.120 42.059 0.102 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502