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_D DATA FIRST_RESID 37 DATA SEQUENCE DNTWIQAASX XXXXXXXXLL 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 NNMDSKGFIL DLDYNQDFDM 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 0.000 176.417 176.300 0.195 0.000 2.045 37 D CA 0.000 54.051 54.000 0.085 0.000 0.868 37 D CB 0.000 40.841 40.800 0.069 0.000 0.688 38 N N -1.591 117.200 118.700 0.152 0.000 2.338 38 N HA 0.155 4.894 4.740 -0.000 0.000 0.251 38 N C 0.250 175.701 175.510 -0.098 0.000 1.199 38 N CA -0.269 52.846 53.050 0.108 0.000 0.879 38 N CB 0.218 38.696 38.487 -0.016 0.000 1.159 38 N HN 0.359 nan 8.380 nan 0.000 0.514 39 T N 0.177 114.792 114.554 0.102 0.000 2.803 39 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 39 T C 1.131 175.853 174.700 0.037 0.000 1.052 39 T CA 1.314 63.449 62.100 0.057 0.000 1.136 39 T CB -0.267 68.665 68.868 0.106 0.000 0.864 39 T HN 0.650 nan 8.240 nan 0.000 0.467 40 W N 2.453 123.762 121.300 0.015 0.000 2.848 40 W HA 0.220 4.880 4.660 -0.000 0.000 0.241 40 W C 0.932 177.473 176.519 0.036 0.000 1.289 40 W CA 0.122 57.477 57.345 0.018 0.000 1.396 40 W CB -1.014 28.467 29.460 0.036 0.000 1.138 40 W HN 0.425 nan 8.180 nan 0.000 0.677 41 I N -2.847 117.281 120.570 -0.736 0.000 4.219 41 I HA 0.223 4.393 4.170 -0.000 0.000 0.329 41 I C 1.702 177.605 176.117 -0.357 0.000 1.427 41 I CA -0.322 60.594 61.300 -0.640 0.000 1.151 41 I CB -0.159 37.186 38.000 -1.092 0.000 1.369 41 I HN -0.201 nan 8.210 nan 0.000 0.521 42 Q N 1.921 121.566 119.800 -0.259 0.000 2.364 42 Q HA 0.038 4.378 4.340 -0.000 0.000 0.207 42 Q C 2.013 177.931 176.000 -0.137 0.000 0.970 42 Q CA 1.435 57.146 55.803 -0.154 0.000 0.888 42 Q CB 0.210 28.895 28.738 -0.087 0.000 0.951 42 Q HN 0.777 nan 8.270 nan 0.000 0.469 43 A N 0.266 122.961 122.820 -0.208 0.000 2.278 43 A HA 0.372 4.692 4.320 -0.000 0.000 0.212 43 A C 0.882 178.366 177.584 -0.168 0.000 1.213 43 A CA 0.259 52.040 52.037 -0.427 0.000 0.840 43 A CB -0.097 18.506 19.000 -0.662 0.000 0.866 43 A HN 0.298 nan 8.150 nan 0.000 0.489 44 A N -0.050 122.716 122.820 -0.090 0.000 2.387 44 A HA 0.501 4.821 4.320 -0.000 0.000 0.251 44 A C 0.902 178.480 177.584 -0.010 0.000 1.113 44 A CA 0.228 52.233 52.037 -0.054 0.000 0.794 44 A CB -0.054 18.889 19.000 -0.095 0.000 1.069 44 A HN 0.395 nan 8.150 nan 0.000 0.506 56 L N -0.440 120.898 121.223 0.192 0.000 2.012 56 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 56 L C 2.418 179.454 176.870 0.277 0.000 1.073 56 L CA 2.487 57.464 54.840 0.228 0.000 0.748 56 L CB -0.326 41.881 42.059 0.247 0.000 0.891 56 L HN 0.621 nan 8.230 nan 0.000 0.431 57 Y N 0.294 120.721 120.300 0.212 0.000 2.128 57 Y HA -0.352 4.198 4.550 -0.000 0.000 0.284 57 Y C 2.759 178.630 175.900 -0.048 0.000 1.154 57 Y CA 1.955 60.011 58.100 -0.073 0.000 1.149 57 Y CB -0.129 38.120 38.460 -0.353 0.000 0.976 57 Y HN 0.290 nan 8.280 nan 0.000 0.505 58 Q N 0.366 120.286 119.800 0.199 0.000 2.061 58 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 58 Q C 2.488 178.509 176.000 0.035 0.000 0.984 58 Q CA 1.851 57.721 55.803 0.112 0.000 0.846 58 Q CB -0.791 28.013 28.738 0.111 0.000 0.902 58 Q HN 0.585 nan 8.270 nan 0.000 0.421 59 L N -0.069 121.190 121.223 0.060 0.000 2.187 59 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 59 L C 2.207 179.109 176.870 0.054 0.000 1.100 59 L CA 0.908 55.782 54.840 0.057 0.000 0.765 59 L CB -0.236 41.868 42.059 0.075 0.000 0.904 59 L HN 0.200 nan 8.230 nan 0.000 0.437 60 I N -1.664 118.912 120.570 0.010 0.000 2.512 60 I HA -0.161 4.009 4.170 -0.000 0.000 0.247 60 I C 2.612 178.658 176.117 -0.118 0.000 1.094 60 I CA 0.916 62.211 61.300 -0.008 0.000 1.427 60 I CB -0.154 37.841 38.000 -0.008 0.000 1.149 60 I HN 0.184 nan 8.210 nan 0.000 0.438 61 S N 0.441 115.973 115.700 -0.279 0.000 2.356 61 S HA -0.232 4.238 4.470 -0.000 0.000 0.223 61 S C 2.128 176.661 174.600 -0.113 0.000 1.032 61 S CA 1.808 59.845 58.200 -0.271 0.000 1.005 61 S CB -1.489 61.502 63.200 -0.348 0.000 0.867 61 S HN 0.593 nan 8.310 nan 0.000 0.449 62 T N 0.095 114.616 114.554 -0.055 0.000 2.996 62 T HA -0.029 4.320 4.350 -0.000 0.000 0.271 62 T C 1.377 176.073 174.700 -0.006 0.000 1.126 62 T CA 0.786 62.874 62.100 -0.020 0.000 1.103 62 T CB -0.468 68.402 68.868 0.003 0.000 0.870 62 T HN 0.449 nan 8.240 nan 0.000 0.528 63 R N 0.230 120.739 120.500 0.014 0.000 2.552 63 R HA 0.461 4.800 4.340 -0.000 0.000 0.314 63 R C -0.405 175.925 176.300 0.050 0.000 1.041 63 R CA -0.121 56.021 56.100 0.070 0.000 1.076 63 R CB 0.287 30.690 30.300 0.172 0.000 1.290 63 R HN 0.463 nan 8.270 nan 0.000 0.563 64 I N 2.911 123.457 120.570 -0.040 0.000 2.495 64 I HA 0.245 4.415 4.170 -0.000 0.000 0.277 64 I C -2.065 173.930 176.117 -0.203 0.000 1.045 64 I CA -2.319 58.922 61.300 -0.098 0.000 1.135 64 I CB 1.520 39.451 38.000 -0.115 0.000 1.241 64 I HN -0.141 nan 8.210 nan 0.000 0.469 65 P HA -0.047 nan 4.420 nan 0.000 0.264 65 P C 0.590 177.600 177.300 -0.483 0.000 1.173 65 P CA 0.315 63.127 63.100 -0.481 0.000 0.761 65 P CB 0.920 31.972 31.700 -1.079 0.000 0.794 66 S N 1.190 116.742 115.700 -0.246 0.000 2.595 66 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 66 S C 1.276 175.812 174.600 -0.106 0.000 0.974 66 S CA 0.612 58.720 58.200 -0.153 0.000 0.942 66 S CB -0.907 62.254 63.200 -0.064 0.000 0.766 66 S HN 0.607 nan 8.310 nan 0.000 0.536 67 F N 1.063 120.985 119.950 -0.047 0.000 2.123 67 F HA 0.349 4.876 4.527 -0.000 0.000 0.289 67 F C 2.330 177.997 175.800 -0.222 0.000 1.099 67 F CA 0.471 58.429 58.000 -0.070 0.000 1.234 67 F CB -1.340 37.682 39.000 0.037 0.000 1.034 67 F HN 0.086 nan 8.300 nan 0.000 0.479 68 A N -0.419 122.183 122.820 -0.363 0.000 1.883 68 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 68 A C 1.606 179.041 177.584 -0.249 0.000 1.186 68 A CA 1.765 53.674 52.037 -0.213 0.000 0.624 68 A CB -1.131 17.776 19.000 -0.155 0.000 0.822 68 A HN 0.410 nan 8.150 nan 0.000 0.444 69 S N -0.496 115.029 115.700 -0.290 0.000 2.532 69 S HA 0.456 4.925 4.470 -0.000 0.000 0.256 69 S C -1.653 172.791 174.600 -0.260 0.000 1.298 69 S CA -1.553 56.452 58.200 -0.324 0.000 1.166 69 S CB 1.103 64.030 63.200 -0.454 0.000 1.022 69 S HN 0.226 nan 8.310 nan 0.000 0.480 70 P HA -0.071 nan 4.420 nan 0.000 0.210 70 P C 0.626 177.843 177.300 -0.138 0.000 1.189 70 P CA 1.494 64.506 63.100 -0.147 0.000 0.920 70 P CB -0.088 31.533 31.700 -0.132 0.000 0.782 71 N N -0.635 117.965 118.700 -0.167 0.000 2.609 71 N HA 0.182 4.922 4.740 -0.000 0.000 0.190 71 N C 1.116 176.586 175.510 -0.067 0.000 1.157 71 N CA 1.130 54.112 53.050 -0.114 0.000 0.918 71 N CB -0.491 37.902 38.487 -0.157 0.000 0.978 71 N HN 0.390 nan 8.380 nan 0.000 0.448 72 G N -0.030 108.666 108.800 -0.172 0.000 2.681 72 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 72 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 72 G C -0.566 174.221 174.900 -0.188 0.000 1.353 72 G CA -0.759 44.242 45.100 -0.164 0.000 0.872 72 G HN 0.156 nan 8.290 nan 0.000 0.557 73 L N 0.722 121.839 121.223 -0.177 0.000 2.453 73 L HA 0.450 4.790 4.340 -0.000 0.000 0.272 73 L C 0.372 177.306 176.870 0.106 0.000 1.182 73 L CA -0.099 54.620 54.840 -0.203 0.000 0.858 73 L CB 0.560 42.425 42.059 -0.324 0.000 1.120 73 L HN 0.597 nan 8.230 nan 0.000 0.474 74 H N 3.092 122.031 119.070 -0.217 0.000 2.667 74 H HA 0.518 5.074 4.556 -0.000 0.000 0.353 74 H C -0.473 174.796 175.328 -0.097 0.000 1.072 74 H CA -0.637 55.333 56.048 -0.130 0.000 1.214 74 H CB 1.597 31.285 29.762 -0.124 0.000 1.600 74 H HN 0.358 nan 8.280 nan 0.000 0.527 75 M N 2.017 121.618 119.600 0.001 0.000 2.478 75 M HA 0.466 4.946 4.480 -0.000 0.000 0.327 75 M C 0.586 176.907 176.300 0.035 0.000 1.187 75 M CA -0.708 54.607 55.300 0.026 0.000 1.022 75 M CB 1.486 34.126 32.600 0.067 0.000 1.629 75 M HN 0.497 nan 8.290 nan 0.000 0.461 76 R N 0.737 121.265 120.500 0.046 0.000 2.863 76 R HA 0.276 4.615 4.340 -0.000 0.000 0.273 76 R C -0.257 176.097 176.300 0.091 0.000 1.057 76 R CA -0.011 56.138 56.100 0.082 0.000 1.191 76 R CB 0.486 30.855 30.300 0.116 0.000 1.104 76 R HN 0.596 nan 8.270 nan 0.000 0.519 77 E N 0.105 120.379 120.200 0.122 0.000 2.393 77 E HA 0.113 4.463 4.350 -0.000 0.000 0.273 77 E C -0.875 175.806 176.600 0.136 0.000 0.918 77 E CA -0.667 55.790 56.400 0.095 0.000 0.773 77 E CB 2.138 31.877 29.700 0.066 0.000 1.275 77 E HN 0.475 nan 8.360 nan 0.000 0.451 78 Q N -0.860 118.969 119.800 0.049 0.000 2.489 78 Q HA -0.225 4.115 4.340 -0.000 0.000 0.259 78 Q C 0.969 176.801 176.000 -0.280 0.000 0.934 78 Q CA 0.957 56.750 55.803 -0.016 0.000 1.131 78 Q CB -2.227 26.572 28.738 0.101 0.000 1.472 78 Q HN 0.829 nan 8.270 nan 0.000 0.560 79 T N -2.417 112.022 114.554 -0.191 0.000 2.867 79 T HA 0.107 4.457 4.350 -0.000 0.000 0.268 79 T C 0.926 175.532 174.700 -0.156 0.000 1.057 79 T CA 0.914 62.872 62.100 -0.236 0.000 1.136 79 T CB 0.250 69.118 68.868 0.000 0.000 0.874 79 T HN 0.375 nan 8.240 nan 0.000 0.466 80 I N 1.096 121.619 120.570 -0.079 0.000 2.797 80 I HA 0.341 4.511 4.170 -0.000 0.000 0.307 80 I C -0.542 175.555 176.117 -0.035 0.000 1.033 80 I CA -1.175 60.106 61.300 -0.032 0.000 1.071 80 I CB 1.991 39.992 38.000 0.002 0.000 1.255 80 I HN 0.091 nan 8.210 nan 0.000 0.445 81 D N 2.737 123.126 120.400 -0.018 0.000 2.295 81 D HA 0.059 4.698 4.640 -0.000 0.000 0.248 81 D C 1.238 177.536 176.300 -0.003 0.000 1.154 81 D CA 0.082 54.076 54.000 -0.011 0.000 0.857 81 D CB 1.391 42.187 40.800 -0.007 0.000 1.117 81 D HN 0.697 nan 8.370 nan 0.000 0.468 82 S N 4.326 120.026 115.700 -0.000 0.000 2.457 82 S HA -0.399 4.071 4.470 -0.000 0.000 0.269 82 S C 1.251 175.853 174.600 0.002 0.000 1.139 82 S CA 2.157 60.358 58.200 0.003 0.000 1.176 82 S CB -0.619 62.584 63.200 0.006 0.000 1.088 82 S HN 0.700 nan 8.310 nan 0.000 0.443 83 N N 1.312 120.013 118.700 0.002 0.000 2.272 83 N HA 0.073 4.812 4.740 -0.000 0.000 0.195 83 N C 2.278 177.788 175.510 -0.001 0.000 1.048 83 N CA 1.259 54.309 53.050 0.001 0.000 0.912 83 N CB -0.968 37.519 38.487 0.001 0.000 1.096 83 N HN 0.698 nan 8.380 nan 0.000 0.471 84 T N -2.059 112.494 114.554 -0.002 0.000 2.544 84 T HA -0.052 4.297 4.350 -0.000 0.000 0.264 84 T C 1.738 176.436 174.700 -0.004 0.000 1.096 84 T CA 1.891 63.988 62.100 -0.004 0.000 1.181 84 T CB -0.979 67.884 68.868 -0.007 0.000 0.864 84 T HN 0.506 nan 8.240 nan 0.000 0.415 85 G N 0.034 108.833 108.800 -0.002 0.000 2.273 85 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.162 85 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.162 85 G C -0.081 174.822 174.900 0.004 0.000 1.006 85 G CA 0.049 45.151 45.100 0.002 0.000 0.704 85 G HN 0.795 nan 8.290 nan 0.000 0.487 86 Q N 0.444 120.242 119.800 -0.004 0.000 2.395 86 Q HA 0.365 4.705 4.340 -0.000 0.000 0.271 86 Q C 0.552 176.556 176.000 0.007 0.000 1.026 86 Q CA -0.252 55.547 55.803 -0.008 0.000 0.900 86 Q CB 0.682 29.410 28.738 -0.016 0.000 1.266 86 Q HN 0.232 nan 8.270 nan 0.000 0.430 87 I N 2.589 123.173 120.570 0.023 0.000 2.634 87 I HA -0.074 4.096 4.170 -0.000 0.000 0.284 87 I C 0.399 176.536 176.117 0.035 0.000 1.124 87 I CA 0.223 61.560 61.300 0.062 0.000 1.417 87 I CB 0.878 38.966 38.000 0.147 0.000 1.396 87 I HN 0.630 nan 8.210 nan 0.000 0.571 88 Q N 6.452 126.258 119.800 0.011 0.000 2.325 88 Q HA 0.190 4.530 4.340 -0.000 0.000 0.256 88 Q C -0.538 175.530 176.000 0.113 0.000 1.142 88 Q CA 0.586 56.388 55.803 -0.002 0.000 0.902 88 Q CB -0.180 28.433 28.738 -0.209 0.000 1.350 88 Q HN 0.454 nan 8.270 nan 0.000 0.449 89 I N 5.032 125.611 120.570 0.015 0.000 2.243 89 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 89 I C -0.452 175.633 176.117 -0.054 0.000 1.140 89 I CA -0.499 60.690 61.300 -0.184 0.000 1.289 89 I CB -0.365 37.393 38.000 -0.404 0.000 1.498 89 I HN 0.633 nan 8.210 nan 0.000 0.561 90 D N 1.467 122.004 120.400 0.227 0.000 2.727 90 D HA 0.250 4.890 4.640 -0.000 0.000 0.264 90 D C 0.469 176.956 176.300 0.311 0.000 1.101 90 D CA -0.712 53.415 54.000 0.211 0.000 1.122 90 D CB 0.437 41.343 40.800 0.175 0.000 1.390 90 D HN -0.148 nan 8.370 nan 0.000 0.606 91 N N -0.557 118.201 118.700 0.096 0.000 2.216 91 N HA -0.061 4.678 4.740 -0.000 0.000 0.183 91 N C 1.133 176.675 175.510 0.052 0.000 1.017 91 N CA 0.855 53.880 53.050 -0.043 0.000 0.861 91 N CB -0.187 37.948 38.487 -0.587 0.000 0.986 91 N HN 0.436 nan 8.380 nan 0.000 0.428 92 E N -0.086 120.111 120.200 -0.004 0.000 2.118 92 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 92 E C 0.725 177.176 176.600 -0.248 0.000 0.992 92 E CA 1.288 57.600 56.400 -0.147 0.000 0.804 92 E CB -0.284 29.244 29.700 -0.288 0.000 0.741 92 E HN 0.610 nan 8.360 nan 0.000 0.458 93 H N -1.254 117.930 119.070 0.189 0.000 2.520 93 H HA 0.262 4.818 4.556 -0.000 0.000 0.284 93 H C 0.073 175.500 175.328 0.164 0.000 1.037 93 H CA -0.324 55.845 56.048 0.202 0.000 1.168 93 H CB 0.248 30.153 29.762 0.238 0.000 1.497 93 H HN -0.140 nan 8.280 nan 0.000 0.547 94 R N 1.498 122.110 120.500 0.187 0.000 2.389 94 R HA 0.339 4.679 4.340 -0.000 0.000 0.295 94 R C -1.010 175.212 176.300 -0.131 0.000 1.075 94 R CA -0.090 55.909 56.100 -0.168 0.000 1.005 94 R CB 0.331 30.666 30.300 0.058 0.000 0.987 94 R HN 0.200 nan 8.270 nan 0.000 0.452 95 L N 5.182 126.238 121.223 -0.279 0.000 2.333 95 L HA 0.603 4.943 4.340 -0.000 0.000 0.263 95 L C -0.937 175.841 176.870 -0.154 0.000 1.014 95 L CA -1.104 53.667 54.840 -0.114 0.000 0.820 95 L CB 2.030 44.086 42.059 -0.005 0.000 1.352 95 L HN 0.521 nan 8.230 nan 0.000 0.421 96 L N 1.305 122.467 121.223 -0.102 0.000 2.393 96 L HA 0.698 5.038 4.340 -0.000 0.000 0.260 96 L C -0.788 176.004 176.870 -0.131 0.000 1.002 96 L CA -0.672 54.074 54.840 -0.156 0.000 0.818 96 L CB 2.459 44.370 42.059 -0.247 0.000 1.369 96 L HN 0.517 nan 8.230 nan 0.000 0.412 97 R N 0.848 121.258 120.500 -0.150 0.000 2.515 97 R HA 0.386 4.726 4.340 -0.000 0.000 0.291 97 R C -2.131 174.171 176.300 0.004 0.000 1.046 97 R CA -0.439 55.594 56.100 -0.110 0.000 0.914 97 R CB 1.217 31.303 30.300 -0.357 0.000 1.191 97 R HN 0.544 nan 8.270 nan 0.000 0.435 98 W N 4.025 125.424 121.300 0.165 0.000 2.335 98 W HA 0.318 4.978 4.660 -0.000 0.000 0.306 98 W C 0.069 176.741 176.519 0.255 0.000 1.216 98 W CA 0.096 57.583 57.345 0.238 0.000 1.237 98 W CB 1.002 30.597 29.460 0.225 0.000 1.243 98 W HN 0.347 nan 8.180 nan 0.000 0.493 99 D N 1.609 122.359 120.400 0.583 0.000 2.756 99 D HA 0.289 4.929 4.640 -0.000 0.000 0.226 99 D C 0.450 177.096 176.300 0.578 0.000 1.186 99 D CA -0.633 53.674 54.000 0.511 0.000 0.845 99 D CB 1.860 42.943 40.800 0.471 0.000 1.610 99 D HN 0.370 nan 8.370 nan 0.000 0.465 100 R N 1.245 122.029 120.500 0.474 0.000 2.334 100 R HA 0.197 4.537 4.340 -0.000 0.000 0.216 100 R C 0.343 176.891 176.300 0.414 0.000 0.905 100 R CA -0.086 56.288 56.100 0.457 0.000 1.064 100 R CB 0.737 31.252 30.300 0.358 0.000 1.046 100 R HN 0.059 nan 8.270 nan 0.000 0.508 101 R N 2.042 122.725 120.500 0.304 0.000 2.357 101 R HA 0.224 4.564 4.340 -0.000 0.000 0.296 101 R C -2.309 173.851 176.300 -0.233 0.000 1.052 101 R CA -1.867 54.248 56.100 0.024 0.000 0.988 101 R CB 0.637 30.911 30.300 -0.045 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 -2.131 174.667 177.300 -0.837 0.000 1.246 102 P CA -1.613 60.969 63.100 -0.864 0.000 0.795 102 P CB 0.520 32.000 31.700 -0.367 0.000 1.006 103 P HA -0.190 nan 4.420 nan 0.000 0.218 103 P C 1.073 177.748 177.300 -1.041 0.000 1.148 103 P CA 1.450 63.694 63.100 -1.427 0.000 0.822 103 P CB -0.250 30.209 31.700 -2.068 0.000 0.784 104 N N -0.265 118.156 118.700 -0.465 0.000 2.258 104 N HA -0.163 4.577 4.740 -0.000 0.000 0.187 104 N C 1.532 177.008 175.510 -0.057 0.000 1.012 104 N CA 1.369 54.472 53.050 0.089 0.000 0.870 104 N CB -0.705 37.844 38.487 0.104 0.000 0.977 104 N HN 0.228 nan 8.380 nan 0.000 0.434 105 D N -0.328 119.910 120.400 -0.271 0.000 2.355 105 D HA 0.029 4.669 4.640 -0.000 0.000 0.233 105 D C 1.910 177.989 176.300 -0.369 0.000 0.997 105 D CA 0.230 54.081 54.000 -0.248 0.000 0.920 105 D CB -0.006 40.641 40.800 -0.255 0.000 1.063 105 D HN -0.112 nan 8.370 nan 0.000 0.465 106 I N 1.043 121.280 120.570 -0.554 0.000 2.127 106 I HA -0.228 3.942 4.170 -0.000 0.000 0.241 106 I C 2.300 178.070 176.117 -0.580 0.000 1.075 106 I CA 0.950 61.809 61.300 -0.735 0.000 1.334 106 I CB -1.465 35.868 38.000 -1.112 0.000 1.040 106 I HN 0.062 nan 8.210 nan 0.000 0.405 107 F N 0.211 119.629 119.950 -0.888 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 -0.760 0.000 1.101 107 F CA 0.547 57.929 58.000 -1.031 0.000 1.436 107 F CB -0.944 36.907 39.000 -1.914 0.000 1.074 107 F HN 0.078 nan 8.300 nan 0.000 0.553 108 L N 0.248 121.262 121.223 -0.348 0.000 2.185 108 L HA 0.076 4.415 4.340 -0.000 0.000 0.198 108 L C 1.817 178.646 176.870 -0.069 0.000 1.079 108 L CA 1.732 56.560 54.840 -0.020 0.000 0.780 108 L CB -0.876 41.253 42.059 0.117 0.000 0.955 108 L HN -0.103 nan 8.230 nan 0.000 0.462 109 N N 0.057 118.673 118.700 -0.141 0.000 2.392 109 N HA 0.183 4.923 4.740 -0.000 0.000 0.177 109 N C 1.024 176.426 175.510 -0.181 0.000 1.066 109 N CA 0.867 53.840 53.050 -0.129 0.000 0.895 109 N CB 0.391 38.809 38.487 -0.115 0.000 0.988 109 N HN 0.476 nan 8.380 nan 0.000 0.457 110 G N 1.264 109.877 108.800 -0.313 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 -1.049 173.538 174.900 -0.521 0.000 1.312 110 G CA -0.603 44.248 45.100 -0.415 0.000 0.896 110 G HN 0.141 nan 8.290 nan 0.000 0.574 111 F N 0.644 120.514 119.950 -0.133 0.000 2.334 111 F HA 0.629 5.156 4.527 -0.000 0.000 0.367 111 F C 0.944 176.695 175.800 -0.081 0.000 1.115 111 F CA -0.614 57.308 58.000 -0.129 0.000 1.116 111 F CB 1.024 39.941 39.000 -0.139 0.000 1.230 111 F HN 0.367 nan 8.300 nan 0.000 0.484 112 I N 5.625 126.249 120.570 0.090 0.000 2.336 112 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 112 I C -2.063 174.083 176.117 0.049 0.000 0.991 112 I CA -2.153 59.171 61.300 0.041 0.000 1.227 112 I CB 1.174 39.176 38.000 0.003 0.000 1.366 112 I HN 0.322 nan 8.210 nan 0.000 0.466 113 P HA 0.086 nan 4.420 nan 0.000 0.270 113 P C 0.308 177.610 177.300 0.004 0.000 1.221 113 P CA -0.161 62.934 63.100 -0.008 0.000 0.788 113 P CB 0.562 32.215 31.700 -0.079 0.000 0.904 114 R N 0.032 120.540 120.500 0.013 0.000 2.189 114 R HA 0.027 4.367 4.340 -0.000 0.000 0.223 114 R C 0.005 176.307 176.300 0.004 0.000 1.092 114 R CA 0.704 56.821 56.100 0.029 0.000 0.989 114 R CB -0.138 30.193 30.300 0.051 0.000 0.876 114 R HN 0.265 nan 8.270 nan 0.000 0.457 115 V N 1.282 121.178 119.914 -0.030 0.000 2.357 115 V HA 0.167 4.286 4.120 -0.000 0.000 0.284 115 V C 0.230 176.290 176.094 -0.056 0.000 1.018 115 V CA -0.392 61.883 62.300 -0.042 0.000 0.841 115 V CB 1.643 33.427 31.823 -0.065 0.000 0.991 115 V HN 0.069 nan 8.190 nan 0.000 0.437 116 T N 3.017 117.548 114.554 -0.037 0.000 2.849 116 T HA 0.181 4.530 4.350 -0.000 0.000 0.276 116 T C 1.398 176.073 174.700 -0.041 0.000 0.971 116 T CA -0.438 61.639 62.100 -0.038 0.000 0.949 116 T CB 0.641 69.496 68.868 -0.022 0.000 1.093 116 T HN 0.660 nan 8.240 nan 0.000 0.545 117 N N 0.371 119.049 118.700 -0.037 0.000 2.309 117 N HA -0.097 4.643 4.740 -0.000 0.000 0.182 117 N C 1.891 177.386 175.510 -0.024 0.000 1.018 117 N CA 0.789 53.819 53.050 -0.034 0.000 0.876 117 N CB 0.091 38.560 38.487 -0.029 0.000 0.972 117 N HN 0.443 nan 8.380 nan 0.000 0.434 118 Q N 1.464 121.252 119.800 -0.019 0.000 1.921 118 Q HA -0.121 4.218 4.340 -0.000 0.000 0.208 118 Q C 1.073 177.066 176.000 -0.011 0.000 0.994 118 Q CA 1.218 57.013 55.803 -0.013 0.000 0.857 118 Q CB -0.918 27.814 28.738 -0.009 0.000 0.925 118 Q HN 0.515 nan 8.270 nan 0.000 0.421 119 N N 1.206 119.900 118.700 -0.011 0.000 2.484 119 N HA 0.020 4.760 4.740 -0.000 0.000 0.245 119 N C -0.252 175.249 175.510 -0.015 0.000 1.184 119 N CA -0.047 52.997 53.050 -0.009 0.000 0.884 119 N CB -0.487 37.998 38.487 -0.004 0.000 1.182 119 N HN 0.077 nan 8.380 nan 0.000 0.493 120 L N 0.918 122.128 121.223 -0.021 0.000 2.305 120 L HA 0.359 4.699 4.340 -0.000 0.000 0.281 120 L C 0.059 176.917 176.870 -0.020 0.000 1.085 120 L CA -0.148 54.675 54.840 -0.029 0.000 0.813 120 L CB 1.163 43.197 42.059 -0.041 0.000 1.157 120 L HN 0.265 nan 8.230 nan 0.000 0.436 121 S N 4.482 120.172 115.700 -0.017 0.000 2.150 121 S HA 0.479 4.949 4.470 -0.000 0.000 0.171 121 S C -1.816 172.780 174.600 -0.008 0.000 1.620 121 S CA -1.137 57.058 58.200 -0.009 0.000 1.190 121 S CB 0.735 63.934 63.200 -0.002 0.000 1.102 121 S HN 0.638 nan 8.310 nan 0.000 0.464 122 P HA -0.271 nan 4.420 nan 0.000 0.225 122 P C 1.467 178.773 177.300 0.010 0.000 1.154 122 P CA 1.394 64.490 63.100 -0.006 0.000 0.885 122 P CB -0.110 31.590 31.700 -0.001 0.000 0.785 123 V N -0.889 119.030 119.914 0.007 0.000 2.307 123 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 123 V C 2.177 178.279 176.094 0.015 0.000 1.045 123 V CA 2.182 64.485 62.300 0.005 0.000 1.024 123 V CB -1.219 30.597 31.823 -0.012 0.000 0.651 123 V HN 0.125 nan 8.190 nan 0.000 0.449 124 E N -0.008 120.205 120.200 0.022 0.000 2.127 124 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 124 E C 1.714 178.379 176.600 0.110 0.000 0.964 124 E CA 0.692 57.126 56.400 0.056 0.000 0.832 124 E CB -0.213 29.508 29.700 0.034 0.000 0.790 124 E HN 0.501 nan 8.360 nan 0.000 0.465 125 D N 0.041 120.470 120.400 0.048 0.000 2.392 125 D HA -0.071 4.569 4.640 -0.000 0.000 0.228 125 D C 1.046 177.317 176.300 -0.048 0.000 1.003 125 D CA 1.204 55.208 54.000 0.006 0.000 0.917 125 D CB -0.053 40.721 40.800 -0.043 0.000 0.890 125 D HN 0.284 nan 8.370 nan 0.000 0.532 126 T N -3.648 110.940 114.554 0.056 0.000 3.200 126 T HA 0.005 4.355 4.350 -0.000 0.000 0.284 126 T C 0.323 175.265 174.700 0.402 0.000 1.009 126 T CA -0.528 61.630 62.100 0.096 0.000 0.907 126 T CB -0.519 68.381 68.868 0.053 0.000 1.120 126 T HN 0.184 nan 8.240 nan 0.000 0.534 127 H N 1.753 120.975 119.070 0.254 0.000 3.067 127 H HA 0.251 4.807 4.556 -0.000 0.000 0.265 127 H C 0.988 176.470 175.328 0.256 0.000 1.234 127 H CA -0.735 55.435 56.048 0.204 0.000 1.452 127 H CB 0.697 30.535 29.762 0.127 0.000 1.527 127 H HN 0.136 nan 8.280 nan 0.000 0.486 128 L N 5.145 126.383 121.223 0.024 0.000 1.961 128 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 128 L C 2.005 178.695 176.870 -0.299 0.000 1.072 128 L CA 1.570 56.228 54.840 -0.304 0.000 0.749 128 L CB -0.709 41.150 42.059 -0.334 0.000 0.889 128 L HN 0.673 nan 8.230 nan 0.000 0.432 129 L N -0.059 120.911 121.223 -0.422 0.000 2.051 129 L HA -0.307 4.033 4.340 -0.000 0.000 0.214 129 L C 2.515 179.166 176.870 -0.365 0.000 1.076 129 L CA 1.991 56.570 54.840 -0.436 0.000 0.758 129 L CB -0.849 40.979 42.059 -0.385 0.000 0.890 129 L HN 0.511 nan 8.230 nan 0.000 0.433 130 N N -0.997 117.402 118.700 -0.503 0.000 2.244 130 N HA -0.249 4.491 4.740 -0.000 0.000 0.183 130 N C 2.009 177.515 175.510 -0.007 0.000 1.016 130 N CA 1.175 54.165 53.050 -0.101 0.000 0.866 130 N CB 0.070 38.712 38.487 0.259 0.000 0.980 130 N HN 0.375 nan 8.380 nan 0.000 0.430 131 Y N 1.646 121.878 120.300 -0.114 0.000 2.184 131 Y HA -0.023 4.527 4.550 -0.000 0.000 0.290 131 Y C 2.163 177.990 175.900 -0.122 0.000 1.129 131 Y CA 1.208 59.264 58.100 -0.075 0.000 1.144 131 Y CB -0.535 37.926 38.460 0.002 0.000 0.995 131 Y HN -0.030 nan 8.280 nan 0.000 0.513 132 L N 0.112 121.156 121.223 -0.298 0.000 2.141 132 L HA -0.154 4.185 4.340 -0.000 0.000 0.209 132 L C 2.684 179.486 176.870 -0.115 0.000 1.094 132 L CA 1.683 56.320 54.840 -0.338 0.000 0.763 132 L CB -0.448 41.411 42.059 -0.335 0.000 0.908 132 L HN 0.186 nan 8.230 nan 0.000 0.437 133 R N -0.362 120.089 120.500 -0.080 0.000 2.156 133 R HA -0.071 4.269 4.340 -0.000 0.000 0.207 133 R C 2.038 178.447 176.300 0.180 0.000 1.040 133 R CA 1.516 57.645 56.100 0.050 0.000 1.013 133 R CB 0.223 30.525 30.300 0.004 0.000 0.931 133 R HN 0.385 nan 8.270 nan 0.000 0.465 134 T N -3.954 110.604 114.554 0.006 0.000 2.975 134 T HA 0.118 4.468 4.350 -0.000 0.000 0.261 134 T C 0.343 174.728 174.700 -0.525 0.000 0.984 134 T CA 0.292 62.346 62.100 -0.076 0.000 0.911 134 T CB 0.197 69.051 68.868 -0.024 0.000 1.127 134 T HN 0.302 nan 8.240 nan 0.000 0.514 135 N N 1.525 119.779 118.700 -0.744 0.000 2.776 135 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 135 N C -0.094 175.226 175.510 -0.316 0.000 1.112 135 N CA 0.780 53.302 53.050 -0.881 0.000 0.733 135 N CB -1.752 35.773 38.487 -1.603 0.000 1.097 135 N HN 0.884 nan 8.380 nan 0.000 0.558 136 S N -1.026 114.604 115.700 -0.116 0.000 2.579 136 S HA 0.467 4.937 4.470 -0.000 0.000 0.275 136 S C -2.258 172.411 174.600 0.115 0.000 1.345 136 S CA -1.015 57.193 58.200 0.014 0.000 1.031 136 S CB 0.984 64.220 63.200 0.061 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 -0.173 177.181 177.300 0.090 0.000 1.183 137 P CA 0.147 63.299 63.100 0.086 0.000 0.763 137 P CB 0.635 32.363 31.700 0.047 0.000 0.807 138 S N 2.044 117.771 115.700 0.044 0.000 2.843 138 S HA 0.453 4.922 4.470 -0.000 0.000 0.301 138 S C 0.607 175.066 174.600 -0.235 0.000 1.206 138 S CA -0.695 57.460 58.200 -0.075 0.000 0.875 138 S CB 0.349 63.551 63.200 0.003 0.000 1.248 138 S HN 0.342 nan 8.310 nan 0.000 0.555 139 I N -1.404 118.854 120.570 -0.520 0.000 3.883 139 I HA 0.495 4.664 4.170 -0.000 0.000 0.326 139 I C -0.854 174.913 176.117 -0.583 0.000 1.283 139 I CA -0.409 60.584 61.300 -0.512 0.000 1.161 139 I CB -0.321 37.340 38.000 -0.565 0.000 1.012 139 I HN 0.248 nan 8.210 nan 0.000 0.421 140 F N 1.446 121.185 119.950 -0.352 0.000 2.379 140 F HA 0.596 5.123 4.527 -0.000 0.000 0.332 140 F C 0.217 175.827 175.800 -0.318 0.000 1.096 140 F CA -0.889 56.849 58.000 -0.437 0.000 1.105 140 F CB 1.295 39.756 39.000 -0.898 0.000 1.189 140 F HN -0.325 nan 8.300 nan 0.000 0.515 141 V N 1.889 121.863 119.914 0.099 0.000 2.577 141 V HA 0.371 4.491 4.120 -0.000 0.000 0.303 141 V C -0.457 175.744 176.094 0.179 0.000 1.042 141 V CA -0.741 61.626 62.300 0.111 0.000 0.872 141 V CB 1.860 33.733 31.823 0.083 0.000 0.998 141 V HN 0.818 nan 8.190 nan 0.000 0.423 142 S N 3.066 118.856 115.700 0.150 0.000 2.585 142 S HA 0.831 5.301 4.470 -0.000 0.000 0.277 142 S C 0.126 174.734 174.600 0.013 0.000 1.241 142 S CA -0.464 57.805 58.200 0.114 0.000 1.041 142 S CB 1.674 64.930 63.200 0.094 0.000 0.987 142 S HN 1.014 nan 8.310 nan 0.000 0.512 143 T N -1.091 113.486 114.554 0.039 0.000 2.843 143 T HA 0.686 5.036 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 61.364 62.100 0.013 0.000 1.009 143 T CB 1.788 70.732 68.868 0.126 0.000 1.254 143 T HN 0.430 nan 8.240 nan 0.000 0.504 144 T N 0.435 114.984 114.554 -0.008 0.000 2.861 144 T HA 0.524 4.874 4.350 -0.000 0.000 0.287 144 T C -0.220 174.498 174.700 0.030 0.000 1.003 144 T CA -0.755 61.341 62.100 -0.006 0.000 0.977 144 T CB 0.994 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 1.847 122.367 120.500 0.033 0.000 2.698 145 R HA 0.413 4.753 4.340 -0.000 0.000 0.266 145 R C 0.333 176.656 176.300 0.038 0.000 1.026 145 R CA -0.182 55.943 56.100 0.042 0.000 1.102 145 R CB 0.318 30.646 30.300 0.048 0.000 0.978 145 R HN 0.693 nan 8.270 nan 0.000 0.436 146 A N 3.464 126.299 122.820 0.024 0.000 2.354 146 A HA 0.290 4.610 4.320 -0.000 0.000 0.269 146 A C -0.120 177.390 177.584 -0.123 0.000 1.109 146 A CA -0.424 51.579 52.037 -0.056 0.000 0.800 146 A CB 0.542 19.530 19.000 -0.020 0.000 1.045 146 A HN 0.673 nan 8.150 nan 0.000 0.489 147 R N 0.650 120.979 120.500 -0.284 0.000 2.407 147 R HA 0.576 4.916 4.340 -0.000 0.000 0.303 147 R C -1.685 174.289 176.300 -0.543 0.000 0.981 147 R CA -0.178 55.776 56.100 -0.244 0.000 0.905 147 R CB 1.264 31.521 30.300 -0.072 0.000 1.099 147 R HN 0.739 nan 8.270 nan 0.000 0.459 148 Y N 0.694 121.027 120.300 0.056 0.000 2.553 148 Y HA 0.210 4.759 4.550 -0.000 0.000 0.347 148 Y C 0.284 176.212 175.900 0.047 0.000 1.019 148 Y CA -1.285 56.847 58.100 0.054 0.000 1.032 148 Y CB 1.393 39.885 38.460 0.052 0.000 1.284 148 Y HN 0.660 nan 8.280 nan 0.000 0.466 149 N N 0.015 118.836 118.700 0.201 0.000 2.366 149 N HA 0.041 4.781 4.740 -0.000 0.000 0.277 149 N C -0.095 175.488 175.510 0.121 0.000 1.275 149 N CA -0.557 52.569 53.050 0.126 0.000 0.964 149 N CB 0.162 38.706 38.487 0.096 0.000 1.167 149 N HN 0.620 nan 8.380 nan 0.000 0.568 150 N N -0.959 117.790 118.700 0.082 0.000 2.551 150 N HA 0.040 4.780 4.740 -0.000 0.000 0.199 150 N C 0.450 175.994 175.510 0.058 0.000 1.277 150 N CA 0.361 53.449 53.050 0.064 0.000 0.870 150 N CB -0.145 38.372 38.487 0.049 0.000 1.028 150 N HN 0.518 nan 8.380 nan 0.000 0.452 151 L N -1.616 119.650 121.223 0.071 0.000 2.817 151 L HA 0.354 4.694 4.340 -0.000 0.000 0.248 151 L C 0.960 177.866 176.870 0.061 0.000 1.133 151 L CA 0.206 55.081 54.840 0.059 0.000 0.935 151 L CB 0.321 42.416 42.059 0.061 0.000 1.266 151 L HN 0.335 nan 8.230 nan 0.000 0.535 152 G N 1.160 110.009 108.800 0.082 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 0.022 175.018 174.900 0.161 0.000 0.984 152 G CA -0.272 44.855 45.100 0.045 0.000 0.660 152 G HN 0.171 nan 8.290 nan 0.000 0.525 153 L N 0.856 122.213 121.223 0.224 0.000 2.292 153 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 153 L C 0.828 177.897 176.870 0.332 0.000 1.065 153 L CA -0.782 54.207 54.840 0.250 0.000 0.806 153 L CB 1.414 43.559 42.059 0.144 0.000 1.175 153 L HN 0.362 nan 8.230 nan 0.000 0.431 154 E N 4.528 124.909 120.200 0.301 0.000 2.376 154 E HA 0.299 4.649 4.350 -0.000 0.000 0.266 154 E C -0.685 175.891 176.600 -0.040 0.000 1.009 154 E CA -0.303 56.068 56.400 -0.048 0.000 0.902 154 E CB 0.754 30.403 29.700 -0.085 0.000 0.972 154 E HN 0.502 nan 8.360 nan 0.000 0.439 155 I N 0.272 120.773 120.570 -0.115 0.000 3.067 155 I HA 0.464 4.634 4.170 -0.000 0.000 0.312 155 I C -0.251 175.845 176.117 -0.035 0.000 1.073 155 I CA -1.212 60.069 61.300 -0.031 0.000 1.016 155 I CB 1.804 39.803 38.000 -0.001 0.000 1.227 155 I HN 0.271 nan 8.210 nan 0.000 0.456 156 T N 4.122 118.683 114.554 0.012 0.000 2.905 156 T HA 0.176 4.526 4.350 -0.000 0.000 0.299 156 T C -2.188 172.542 174.700 0.050 0.000 1.024 156 T CA -0.133 61.991 62.100 0.040 0.000 1.151 156 T CB -0.237 68.650 68.868 0.033 0.000 0.987 156 T HN 0.522 nan 8.240 nan 0.000 0.535 157 P HA 0.239 nan 4.420 nan 0.000 0.286 157 P C -0.744 176.704 177.300 0.246 0.000 1.292 157 P CA -1.223 61.980 63.100 0.172 0.000 0.842 157 P CB 0.791 32.615 31.700 0.207 0.000 1.207 158 W N 1.426 122.787 121.300 0.103 0.000 2.347 158 W HA 0.142 4.802 4.660 -0.000 0.000 0.333 158 W C -0.848 175.710 176.519 0.066 0.000 1.383 158 W CA 1.353 58.729 57.345 0.051 0.000 1.283 158 W CB -0.084 29.402 29.460 0.042 0.000 1.253 158 W HN 0.168 nan 8.180 nan 0.000 0.563 159 T N 8.620 122.791 114.554 -0.638 0.000 2.861 159 T HA 0.318 4.668 4.350 -0.000 0.000 0.287 159 T C -2.511 171.360 174.700 -1.381 0.000 1.003 159 T CA -1.440 60.111 62.100 -0.915 0.000 0.977 159 T CB 1.670 70.170 68.868 -0.613 0.000 0.996 159 T HN 0.120 nan 8.240 nan 0.000 0.448 160 P HA 0.154 nan 4.420 nan 0.000 0.267 160 P C 0.376 177.275 177.300 -0.669 0.000 1.200 160 P CA -0.009 62.523 63.100 -0.947 0.000 0.772 160 P CB 0.453 31.805 31.700 -0.579 0.000 0.855 161 H N 0.031 118.843 119.070 -0.431 0.000 2.462 161 H HA -0.080 4.476 4.556 -0.000 0.000 0.292 161 H C 1.690 176.889 175.328 -0.215 0.000 1.049 161 H CA 1.310 57.176 56.048 -0.304 0.000 1.334 161 H CB 0.080 29.713 29.762 -0.215 0.000 1.404 161 H HN 0.433 nan 8.280 nan 0.000 0.544 162 S N 0.394 116.065 115.700 -0.049 0.000 2.603 162 S HA 0.133 4.603 4.470 -0.000 0.000 0.220 162 S C 2.195 176.736 174.600 -0.099 0.000 0.967 162 S CA 0.224 58.406 58.200 -0.030 0.000 0.920 162 S CB 0.127 63.355 63.200 0.047 0.000 0.773 162 S HN 0.442 nan 8.310 nan 0.000 0.529 163 A N 3.258 125.939 122.820 -0.232 0.000 1.971 163 A HA -0.248 4.072 4.320 -0.000 0.000 0.222 163 A C 1.829 179.305 177.584 -0.180 0.000 1.182 163 A CA 2.080 53.931 52.037 -0.309 0.000 0.649 163 A CB -1.146 17.492 19.000 -0.604 0.000 0.818 163 A HN 0.737 nan 8.150 nan 0.000 0.458 164 N N -0.034 118.587 118.700 -0.131 0.000 2.461 164 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 164 N C -0.685 174.814 175.510 -0.019 0.000 1.134 164 N CA 0.237 53.249 53.050 -0.063 0.000 0.878 164 N CB -0.024 38.428 38.487 -0.057 0.000 0.972 164 N HN 0.637 nan 8.380 nan 0.000 0.456 165 N N 1.292 119.980 118.700 -0.020 0.000 2.417 165 N HA 0.284 5.024 4.740 -0.000 0.000 0.274 165 N C -0.622 174.894 175.510 0.011 0.000 0.987 165 N CA -0.748 52.301 53.050 -0.002 0.000 0.912 165 N CB 0.874 39.357 38.487 -0.007 0.000 1.177 165 N HN 0.009 nan 8.380 nan 0.000 0.490 166 N N 0.427 119.133 118.700 0.010 0.000 2.615 166 N HA -0.265 4.475 4.740 -0.000 0.000 0.167 166 N C -0.669 174.828 175.510 -0.021 0.000 0.858 166 N CA 0.668 53.711 53.050 -0.011 0.000 0.890 166 N CB -0.358 38.128 38.487 -0.002 0.000 0.837 166 N HN 0.388 nan 8.380 nan 0.000 0.671 167 I N 1.383 121.914 120.570 -0.065 0.000 2.312 167 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 167 I C 0.426 176.554 176.117 0.018 0.000 1.031 167 I CA -0.022 61.223 61.300 -0.092 0.000 1.293 167 I CB 0.507 38.404 38.000 -0.172 0.000 1.403 167 I HN 0.327 nan 8.210 nan 0.000 0.484 168 I N 6.123 126.712 120.570 0.033 0.000 2.769 168 I HA 0.457 4.626 4.170 -0.000 0.000 0.298 168 I C -1.443 174.743 176.117 0.115 0.000 1.128 168 I CA -0.607 60.803 61.300 0.184 0.000 1.031 168 I CB 2.213 40.371 38.000 0.262 0.000 1.235 168 I HN 0.337 nan 8.210 nan 0.000 0.423 169 Y N 4.608 125.118 120.300 0.349 0.000 2.468 169 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 169 Y C -0.108 175.859 175.900 0.111 0.000 1.021 169 Y CA -0.673 57.524 58.100 0.161 0.000 1.079 169 Y CB 1.633 39.990 38.460 -0.172 0.000 1.226 169 Y HN 0.372 nan 8.280 nan 0.000 0.460 170 R N 3.026 123.545 120.500 0.033 0.000 2.396 170 R HA 0.338 4.677 4.340 -0.000 0.000 0.292 170 R C -1.718 174.374 176.300 -0.347 0.000 1.240 170 R CA -0.475 55.405 56.100 -0.367 0.000 1.270 170 R CB 0.012 30.026 30.300 -0.477 0.000 1.108 170 R HN 0.689 nan 8.270 nan 0.000 0.573 171 Y N 1.265 121.499 120.300 -0.110 0.000 2.346 171 Y HA 0.056 4.606 4.550 -0.000 0.000 0.330 171 Y C 0.673 176.507 175.900 -0.110 0.000 1.178 171 Y CA 0.115 58.208 58.100 -0.010 0.000 1.331 171 Y CB 0.805 39.398 38.460 0.220 0.000 1.253 171 Y HN 0.444 nan 8.280 nan 0.000 0.529 172 E N 3.804 124.044 120.200 0.067 0.000 2.133 172 E HA 0.548 4.898 4.350 -0.000 0.000 0.274 172 E C -1.566 175.021 176.600 -0.023 0.000 0.930 172 E CA -0.455 55.901 56.400 -0.073 0.000 0.770 172 E CB 0.675 30.319 29.700 -0.094 0.000 1.104 172 E HN 0.598 nan 8.360 nan 0.000 0.403 173 I N 4.005 124.481 120.570 -0.157 0.000 2.608 173 I HA 0.399 4.569 4.170 -0.000 0.000 0.295 173 I C -1.167 174.766 176.117 -0.307 0.000 1.049 173 I CA -0.725 60.540 61.300 -0.058 0.000 1.063 173 I CB 1.611 39.608 38.000 -0.005 0.000 1.248 173 I HN 0.487 nan 8.210 nan 0.000 0.424 174 F N 4.427 124.547 119.950 0.283 0.000 2.659 174 F HA 0.765 5.292 4.527 -0.000 0.000 0.342 174 F C 0.045 176.035 175.800 0.317 0.000 1.168 174 F CA -0.382 57.807 58.000 0.314 0.000 1.003 174 F CB 1.759 41.014 39.000 0.425 0.000 1.267 174 F HN 0.463 nan 8.300 nan 0.000 0.463 175 A N 3.991 126.956 122.820 0.242 0.000 2.566 175 A HA 0.956 5.276 4.320 -0.000 0.000 0.292 175 A C -3.048 174.526 177.584 -0.017 0.000 1.112 175 A CA -1.806 50.154 52.037 -0.128 0.000 0.707 175 A CB 2.179 20.819 19.000 -0.600 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 0.737 178.098 177.300 0.102 0.000 1.253 176 P CA 1.426 64.521 63.100 -0.009 0.000 0.800 176 P CB 1.210 32.877 31.700 -0.055 0.000 0.961 177 G N 1.631 110.502 108.800 0.118 0.000 2.539 177 G HA2 0.256 4.216 3.960 -0.000 0.000 0.256 177 G HA3 0.256 4.216 3.960 -0.000 0.000 0.256 177 G C 0.025 174.930 174.900 0.008 0.000 1.233 177 G CA 0.441 45.612 45.100 0.119 0.000 0.936 177 G HN 1.282 nan 8.290 nan 0.000 0.571 178 G N -2.127 106.562 108.800 -0.184 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 -0.503 174.223 174.900 -0.290 0.000 1.179 178 G CA 0.009 44.648 45.100 -0.768 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 -0.264 0.000 2.395 179 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 179 I C 0.230 176.280 176.117 -0.112 0.000 1.023 179 I CA -0.441 60.794 61.300 -0.108 0.000 1.350 179 I CB 1.490 39.447 38.000 -0.073 0.000 1.409 179 I HN 0.479 nan 8.210 nan 0.000 0.507 180 D N 7.281 127.647 120.400 -0.056 0.000 2.453 180 D HA 0.100 4.740 4.640 -0.000 0.000 0.223 180 D C 1.155 177.431 176.300 -0.040 0.000 1.183 180 D CA -0.171 53.809 54.000 -0.035 0.000 0.933 180 D CB 0.689 41.493 40.800 0.006 0.000 1.038 180 D HN 0.301 nan 8.370 nan 0.000 0.513 181 I N 3.538 124.102 120.570 -0.011 0.000 2.163 181 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 181 I C 2.098 178.262 176.117 0.080 0.000 1.085 181 I CA 0.975 62.327 61.300 0.088 0.000 1.347 181 I CB -1.217 36.825 38.000 0.070 0.000 1.044 181 I HN 0.453 nan 8.210 nan 0.000 0.408 182 N N 1.565 120.274 118.700 0.016 0.000 2.104 182 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 182 N C 1.686 177.162 175.510 -0.056 0.000 1.024 182 N CA 2.043 55.092 53.050 -0.002 0.000 0.853 182 N CB -0.103 38.381 38.487 -0.005 0.000 1.008 182 N HN 0.317 nan 8.380 nan 0.000 0.424 183 A N -1.165 121.600 122.820 -0.093 0.000 2.072 183 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 183 A C 2.159 179.518 177.584 -0.375 0.000 1.156 183 A CA 1.100 53.021 52.037 -0.193 0.000 0.701 183 A CB -0.256 18.685 19.000 -0.098 0.000 0.816 183 A HN 0.363 nan 8.150 nan 0.000 0.458 184 S N -0.996 114.484 115.700 -0.367 0.000 2.439 184 S HA 0.312 4.782 4.470 -0.000 0.000 0.224 184 S C 0.034 174.093 174.600 -0.901 0.000 1.029 184 S CA 0.283 58.069 58.200 -0.689 0.000 0.946 184 S CB -0.124 62.576 63.200 -0.834 0.000 0.797 184 S HN 0.442 nan 8.310 nan 0.000 0.504 185 F N 0.761 120.592 119.950 -0.197 0.000 2.611 185 F HA 0.536 5.062 4.527 -0.000 0.000 0.324 185 F C 0.287 175.981 175.800 -0.177 0.000 1.061 185 F CA -1.129 56.750 58.000 -0.202 0.000 0.954 185 F CB 1.127 40.011 39.000 -0.195 0.000 1.301 185 F HN -0.289 nan 8.300 nan 0.000 0.482 186 S N 0.265 115.984 115.700 0.033 0.000 2.562 186 S HA 0.296 4.766 4.470 -0.000 0.000 0.275 186 S C 0.887 175.494 174.600 0.012 0.000 1.281 186 S CA -0.882 57.318 58.200 0.000 0.000 1.045 186 S CB 1.175 64.358 63.200 -0.029 0.000 0.962 186 S HN 0.633 nan 8.310 nan 0.000 0.503 187 R N 1.728 122.243 120.500 0.024 0.000 2.275 187 R HA 0.188 4.528 4.340 -0.000 0.000 0.199 187 R C 0.178 176.515 176.300 0.061 0.000 0.989 187 R CA 0.322 56.438 56.100 0.026 0.000 1.016 187 R CB -0.182 30.154 30.300 0.060 0.000 0.918 187 R HN 0.244 nan 8.270 nan 0.000 0.473 188 N N 0.958 119.713 118.700 0.092 0.000 2.451 188 N HA 0.133 4.872 4.740 -0.000 0.000 0.264 188 N C -1.050 174.464 175.510 0.007 0.000 1.167 188 N CA 0.144 53.257 53.050 0.105 0.000 0.898 188 N CB 0.152 38.710 38.487 0.119 0.000 1.176 188 N HN 0.320 nan 8.380 nan 0.000 0.507 189 H N -1.322 117.586 119.070 -0.270 0.000 2.918 189 H HA 0.198 4.754 4.556 -0.000 0.000 0.303 189 H C -0.649 174.033 175.328 -1.076 0.000 1.380 189 H CA -0.682 55.129 56.048 -0.394 0.000 1.134 189 H CB 1.096 30.776 29.762 -0.138 0.000 1.842 189 H HN 0.000 nan 8.280 nan 0.000 0.533 190 N N 0.994 119.386 118.700 -0.513 0.000 2.503 190 N HA 0.166 4.906 4.740 -0.000 0.000 0.267 190 N C -2.167 173.050 175.510 -0.488 0.000 1.214 190 N CA -1.201 51.525 53.050 -0.540 0.000 0.959 190 N CB 0.597 39.040 38.487 -0.073 0.000 1.142 190 N HN 0.238 nan 8.380 nan 0.000 0.455 191 P HA 0.337 nan 4.420 nan 0.000 0.270 191 P C -1.010 176.329 177.300 0.065 0.000 1.754 191 P CA -0.258 62.737 63.100 -0.175 0.000 1.202 191 P CB -0.306 31.309 31.700 -0.141 0.000 1.592 192 F N -1.181 118.686 119.950 -0.138 0.000 2.969 192 F HA -0.194 4.333 4.527 -0.000 0.000 0.273 192 F C -1.634 174.078 175.800 -0.145 0.000 0.986 192 F CA -0.789 57.144 58.000 -0.111 0.000 0.926 192 F CB -2.197 36.752 39.000 -0.084 0.000 0.887 192 F HN 0.166 nan 8.300 nan 0.000 0.816 193 P HA 0.195 nan 4.420 nan 0.000 0.282 193 P C -0.314 176.930 177.300 -0.093 0.000 1.259 193 P CA -0.593 62.426 63.100 -0.136 0.000 0.826 193 P CB 0.767 32.340 31.700 -0.212 0.000 1.064 194 N N 1.854 120.462 118.700 -0.153 0.000 2.447 194 N HA -0.063 4.677 4.740 -0.000 0.000 0.263 194 N C 0.811 176.266 175.510 -0.091 0.000 1.226 194 N CA 0.097 53.092 53.050 -0.090 0.000 0.906 194 N CB 0.238 38.564 38.487 -0.268 0.000 1.060 194 N HN 0.319 nan 8.380 nan 0.000 0.468 195 Q N 0.923 120.713 119.800 -0.015 0.000 2.439 195 Q HA -0.118 4.222 4.340 -0.000 0.000 0.211 195 Q C -0.093 175.896 176.000 -0.017 0.000 0.978 195 Q CA 0.973 56.771 55.803 -0.008 0.000 0.897 195 Q CB -0.085 28.663 28.738 0.017 0.000 0.956 195 Q HN 0.632 nan 8.270 nan 0.000 0.483 196 D N 1.025 121.411 120.400 -0.024 0.000 2.352 196 D HA -0.015 4.625 4.640 -0.000 0.000 0.232 196 D C 0.162 176.427 176.300 -0.059 0.000 1.055 196 D CA 0.233 54.225 54.000 -0.013 0.000 0.891 196 D CB 0.032 40.855 40.800 0.039 0.000 0.897 196 D HN 0.295 nan 8.370 nan 0.000 0.529 197 E N 0.487 120.624 120.200 -0.105 0.000 2.343 197 E HA 0.212 4.562 4.350 -0.000 0.000 0.269 197 E C -0.663 175.898 176.600 -0.066 0.000 1.047 197 E CA -0.449 55.879 56.400 -0.120 0.000 0.874 197 E CB 0.691 30.286 29.700 -0.176 0.000 1.033 197 E HN -0.139 nan 8.360 nan 0.000 0.409 198 I N 3.809 124.347 120.570 -0.052 0.000 2.439 198 I HA 0.178 4.347 4.170 -0.000 0.000 0.285 198 I C -0.476 175.562 176.117 -0.132 0.000 1.021 198 I CA -0.537 60.701 61.300 -0.103 0.000 1.091 198 I CB 1.281 39.248 38.000 -0.056 0.000 1.242 198 I HN 0.464 nan 8.210 nan 0.000 0.439 199 T N 6.527 120.961 114.554 -0.201 0.000 2.837 199 T HA 0.574 4.924 4.350 -0.000 0.000 0.285 199 T C -0.423 174.127 174.700 -0.250 0.000 0.984 199 T CA -0.180 61.861 62.100 -0.099 0.000 1.049 199 T CB 0.740 69.574 68.868 -0.056 0.000 0.947 199 T HN 0.113 nan 8.240 nan 0.000 0.472 200 F N 3.867 123.870 119.950 0.089 0.000 2.382 200 F HA 0.368 4.894 4.527 -0.000 0.000 0.361 200 F C -2.275 173.580 175.800 0.091 0.000 1.109 200 F CA -2.649 55.393 58.000 0.071 0.000 1.031 200 F CB 1.462 40.464 39.000 0.003 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 0.741 178.026 177.300 -0.025 0.000 1.226 201 P CA 0.589 63.738 63.100 0.081 0.000 0.765 201 P CB 0.987 32.774 31.700 0.144 0.000 0.835 202 G N 2.401 111.139 108.800 -0.104 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 0.584 175.469 174.900 -0.024 0.000 0.979 202 G CA 0.233 45.285 45.100 -0.081 0.000 0.641 202 G HN 0.981 nan 8.290 nan 0.000 0.530 203 G N -1.001 107.817 108.800 0.031 0.000 2.642 203 G HA2 0.118 4.078 3.960 -0.000 0.000 0.231 203 G HA3 0.118 4.078 3.960 -0.000 0.000 0.231 203 G C -0.296 174.611 174.900 0.013 0.000 1.338 203 G CA 0.121 45.255 45.100 0.058 0.000 0.883 203 G HN 1.439 nan 8.290 nan 0.000 0.570 204 I N 0.210 120.787 120.570 0.010 0.000 2.686 204 I HA 0.486 4.656 4.170 -0.000 0.000 0.295 204 I C 0.560 176.719 176.117 0.070 0.000 1.114 204 I CA -0.866 60.401 61.300 -0.055 0.000 1.038 204 I CB 2.179 40.098 38.000 -0.134 0.000 1.238 204 I HN 0.573 nan 8.210 nan 0.000 0.420 205 R N 4.816 125.445 120.500 0.215 0.000 2.490 205 R HA 0.266 4.606 4.340 -0.000 0.000 0.278 205 R C -1.696 174.671 176.300 0.111 0.000 1.069 205 R CA -1.477 54.727 56.100 0.173 0.000 1.080 205 R CB 0.418 30.842 30.300 0.207 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 0.633 177.870 177.300 -0.104 0.000 1.150 206 P CA 1.433 64.464 63.100 -0.114 0.000 0.843 206 P CB -0.005 31.612 31.700 -0.138 0.000 0.787 207 E N -1.116 118.955 120.200 -0.214 0.000 2.396 207 E HA -0.172 4.178 4.350 -0.000 0.000 0.200 207 E C 0.739 177.082 176.600 -0.428 0.000 1.023 207 E CA 0.893 57.065 56.400 -0.381 0.000 0.857 207 E CB -1.000 28.344 29.700 -0.594 0.000 0.775 207 E HN 0.264 nan 8.360 nan 0.000 0.525 208 F N 0.818 120.807 119.950 0.065 0.000 2.695 208 F HA 0.343 4.869 4.527 -0.000 0.000 0.303 208 F C 0.687 176.717 175.800 0.385 0.000 1.091 208 F CA -0.337 57.788 58.000 0.208 0.000 1.300 208 F CB 0.475 39.515 39.000 0.066 0.000 1.071 208 F HN -0.110 nan 8.300 nan 0.000 0.578 209 I N 0.725 121.519 120.570 0.373 0.000 2.291 209 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 209 I C 1.426 177.582 176.117 0.065 0.000 1.050 209 I CA -0.211 61.234 61.300 0.241 0.000 1.245 209 I CB 1.296 39.400 38.000 0.173 0.000 1.405 209 I HN 0.029 nan 8.210 nan 0.000 0.478 210 R N 4.123 124.511 120.500 -0.186 0.000 2.062 210 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 210 R C 0.654 176.772 176.300 -0.304 0.000 1.128 210 R CA 1.350 57.033 56.100 -0.695 0.000 0.960 210 R CB 0.342 29.986 30.300 -1.092 0.000 0.855 210 R HN 0.812 nan 8.270 nan 0.000 0.432 211 S N -2.525 113.164 115.700 -0.019 0.000 2.727 211 S HA 0.456 4.926 4.470 -0.000 0.000 0.278 211 S C -0.840 173.923 174.600 0.271 0.000 1.186 211 S CA -0.675 57.644 58.200 0.198 0.000 0.836 211 S CB 2.091 65.361 63.200 0.117 0.000 1.186 211 S HN 0.046 nan 8.310 nan 0.000 0.499 212 T N 0.340 115.036 114.554 0.238 0.000 2.957 212 T HA 0.531 4.881 4.350 -0.000 0.000 0.336 212 T C -2.363 172.478 174.700 0.235 0.000 1.462 212 T CA -0.450 61.620 62.100 -0.049 0.000 1.073 212 T CB 0.805 69.257 68.868 -0.693 0.000 1.319 212 T HN 0.521 nan 8.240 nan 0.000 0.485 213 Y N 2.294 122.558 120.300 -0.059 0.000 2.320 213 Y HA 0.477 5.026 4.550 -0.000 0.000 0.334 213 Y C 0.655 176.483 175.900 -0.120 0.000 1.055 213 Y CA -1.625 56.398 58.100 -0.128 0.000 1.143 213 Y CB 1.229 39.519 38.460 -0.283 0.000 1.193 213 Y HN 0.659 nan 8.280 nan 0.000 0.477 214 E N 3.731 123.948 120.200 0.028 0.000 2.081 214 E HA 0.284 4.634 4.350 -0.000 0.000 0.281 214 E C -1.713 174.765 176.600 -0.203 0.000 0.986 214 E CA -0.346 55.990 56.400 -0.107 0.000 0.796 214 E CB 0.456 30.274 29.700 0.197 0.000 1.085 214 E HN 0.515 nan 8.360 nan 0.000 0.398 215 Y N 2.462 122.743 120.300 -0.032 0.000 2.361 215 Y HA 0.301 4.851 4.550 -0.000 0.000 0.332 215 Y C -0.022 176.033 175.900 0.257 0.000 1.101 215 Y CA -0.472 57.690 58.100 0.103 0.000 1.137 215 Y CB 1.540 40.083 38.460 0.138 0.000 1.207 215 Y HN 0.497 nan 8.280 nan 0.000 0.463 216 H N 2.485 121.639 119.070 0.139 0.000 2.970 216 H HA 0.208 4.764 4.556 -0.000 0.000 0.315 216 H C -0.623 174.761 175.328 0.094 0.000 0.992 216 H CA -1.055 55.042 56.048 0.083 0.000 1.363 216 H CB 0.765 30.556 29.762 0.049 0.000 1.532 216 H HN 0.806 nan 8.280 nan 0.000 0.514 217 N N 2.186 120.980 118.700 0.156 0.000 2.738 217 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 217 N C 1.062 176.638 175.510 0.109 0.000 1.047 217 N CA 0.754 53.864 53.050 0.100 0.000 0.707 217 N CB -0.700 37.835 38.487 0.080 0.000 0.937 217 N HN 1.099 nan 8.380 nan 0.000 0.545 218 G N -1.105 107.777 108.800 0.137 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 -0.218 174.842 174.900 0.266 0.000 0.976 218 G CA 0.608 45.781 45.100 0.122 0.000 0.655 218 G HN 0.556 nan 8.290 nan 0.000 0.533 219 E N -0.294 120.090 120.200 0.308 0.000 2.176 219 E HA 0.546 4.896 4.350 -0.000 0.000 0.267 219 E C 0.545 177.229 176.600 0.140 0.000 0.893 219 E CA -0.955 55.582 56.400 0.227 0.000 0.761 219 E CB 1.431 31.197 29.700 0.109 0.000 1.133 219 E HN 0.336 nan 8.360 nan 0.000 0.409 220 I N 3.237 123.785 120.570 -0.037 0.000 2.683 220 I HA -0.104 4.066 4.170 -0.000 0.000 0.286 220 I C 0.811 176.764 176.117 -0.274 0.000 1.175 220 I CA 0.305 61.368 61.300 -0.395 0.000 1.429 220 I CB 0.557 38.267 38.000 -0.482 0.000 1.371 220 I HN 0.483 nan 8.210 nan 0.000 0.569 221 V N 5.766 125.485 119.914 -0.325 0.000 3.359 221 V HA 0.223 4.343 4.120 -0.000 0.000 0.245 221 V C 0.543 176.467 176.094 -0.284 0.000 1.247 221 V CA 0.409 62.519 62.300 -0.316 0.000 1.145 221 V CB 0.368 31.867 31.823 -0.540 0.000 0.906 221 V HN 0.791 nan 8.190 nan 0.000 0.464 222 R N -0.622 119.710 120.500 -0.281 0.000 2.692 222 R HA 0.559 4.899 4.340 -0.000 0.000 0.269 222 R C -2.145 173.987 176.300 -0.280 0.000 1.030 222 R CA -0.609 55.302 56.100 -0.315 0.000 0.882 222 R CB 2.082 32.147 30.300 -0.391 0.000 1.250 222 R HN 0.131 nan 8.270 nan 0.000 0.465 223 I N 2.573 122.955 120.570 -0.314 0.000 2.439 223 I HA 0.328 4.498 4.170 -0.000 0.000 0.283 223 I C -1.112 174.950 176.117 -0.092 0.000 1.023 223 I CA -0.573 60.665 61.300 -0.103 0.000 1.100 223 I CB 1.318 39.261 38.000 -0.096 0.000 1.238 223 I HN 0.492 nan 8.210 nan 0.000 0.445 224 W N 6.982 128.356 121.300 0.124 0.000 2.381 224 W HA 0.550 5.210 4.660 -0.000 0.000 0.329 224 W C -0.189 176.456 176.519 0.209 0.000 1.157 224 W CA -0.412 57.047 57.345 0.189 0.000 1.240 224 W CB 1.013 30.585 29.460 0.186 0.000 1.199 224 W HN 0.094 nan 8.180 nan 0.000 0.579 225 I N 3.026 123.789 120.570 0.321 0.000 2.509 225 I HA 0.132 4.302 4.170 -0.000 0.000 0.293 225 I C -0.505 175.405 176.117 -0.345 0.000 1.020 225 I CA -1.050 60.174 61.300 -0.126 0.000 1.088 225 I CB 1.626 39.334 38.000 -0.487 0.000 1.267 225 I HN 0.373 nan 8.210 nan 0.000 0.430 226 N N 8.701 127.057 118.700 -0.575 0.000 2.500 226 N HA 0.274 5.014 4.740 -0.000 0.000 0.236 226 N C -1.606 173.713 175.510 -0.318 0.000 1.022 226 N CA -2.205 50.429 53.050 -0.694 0.000 0.935 226 N CB 1.253 39.086 38.487 -1.090 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 0.056 177.390 177.300 0.057 0.000 1.148 227 P CA 1.207 64.303 63.100 -0.007 0.000 0.822 227 P CB 0.342 32.148 31.700 0.176 0.000 0.784 228 N N -0.818 117.902 118.700 0.033 0.000 2.449 228 N HA -0.021 4.719 4.740 -0.000 0.000 0.191 228 N C 0.433 175.922 175.510 -0.035 0.000 1.161 228 N CA -0.101 52.955 53.050 0.010 0.000 0.863 228 N CB -0.580 37.924 38.487 0.029 0.000 0.980 228 N HN 0.167 nan 8.380 nan 0.000 0.458 229 F N 1.767 121.616 119.950 -0.168 0.000 2.607 229 F HA -0.074 4.453 4.527 -0.000 0.000 0.374 229 F C 1.754 177.468 175.800 -0.143 0.000 1.104 229 F CA -0.656 57.243 58.000 -0.169 0.000 1.296 229 F CB 0.579 39.499 39.000 -0.134 0.000 1.085 229 F HN -0.132 nan 8.300 nan 0.000 0.584 230 I N 3.401 123.332 120.570 -1.065 0.000 2.229 230 I HA -0.325 3.845 4.170 -0.000 0.000 0.250 230 I C 0.806 176.550 176.117 -0.622 0.000 1.096 230 I CA 1.756 62.543 61.300 -0.854 0.000 1.358 230 I CB -0.608 36.850 38.000 -0.903 0.000 1.047 230 I HN 0.662 nan 8.210 nan 0.000 0.422 231 N N -0.296 117.952 118.700 -0.753 0.000 2.841 231 N HA 0.269 5.009 4.740 -0.000 0.000 0.257 231 N C -2.074 173.473 175.510 0.061 0.000 1.396 231 N CA -2.214 50.697 53.050 -0.232 0.000 0.823 231 N CB 0.770 39.163 38.487 -0.157 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 1.364 178.743 177.300 0.132 0.000 1.144 232 P CA 0.942 64.130 63.100 0.147 0.000 0.800 232 P CB 0.226 31.982 31.700 0.094 0.000 0.772 233 S N -0.325 115.424 115.700 0.081 0.000 2.419 233 S HA -0.166 4.304 4.470 -0.000 0.000 0.235 233 S C 1.836 176.481 174.600 0.076 0.000 1.019 233 S CA 2.054 60.293 58.200 0.064 0.000 0.982 233 S CB -1.752 61.468 63.200 0.033 0.000 0.789 233 S HN 0.371 nan 8.310 nan 0.000 0.490 234 T N -0.874 113.740 114.554 0.100 0.000 3.086 234 T HA 0.326 4.676 4.350 -0.000 0.000 0.250 234 T C 1.623 176.370 174.700 0.079 0.000 1.074 234 T CA -0.022 62.124 62.100 0.076 0.000 0.988 234 T CB -0.473 68.423 68.868 0.047 0.000 0.988 234 T HN 0.387 nan 8.240 nan 0.000 0.530 235 L N 1.033 122.330 121.223 0.124 0.000 2.263 235 L HA -0.111 4.229 4.340 -0.000 0.000 0.216 235 L C 2.668 179.614 176.870 0.127 0.000 1.111 235 L CA 1.205 56.114 54.840 0.115 0.000 0.773 235 L CB -0.742 41.439 42.059 0.204 0.000 0.906 235 L HN 0.361 nan 8.230 nan 0.000 0.439 236 N N 0.497 119.264 118.700 0.113 0.000 2.106 236 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 236 N C 1.229 176.787 175.510 0.080 0.000 1.029 236 N CA 1.325 54.433 53.050 0.097 0.000 0.848 236 N CB -0.062 38.468 38.487 0.073 0.000 1.007 236 N HN 0.243 nan 8.380 nan 0.000 0.423 237 D N -0.095 120.343 120.400 0.064 0.000 2.403 237 D HA -0.060 4.580 4.640 -0.000 0.000 0.227 237 D C -0.083 176.268 176.300 0.084 0.000 0.995 237 D CA 0.170 54.207 54.000 0.062 0.000 0.928 237 D CB -0.255 40.571 40.800 0.043 0.000 0.887 237 D HN 0.051 nan 8.370 nan 0.000 0.529 238 V N 2.584 122.551 119.914 0.088 0.000 2.416 238 V HA -0.060 4.060 4.120 -0.000 0.000 0.267 238 V C 1.052 177.226 176.094 0.134 0.000 1.007 238 V CA -0.110 62.258 62.300 0.114 0.000 1.102 238 V CB -0.567 31.322 31.823 0.109 0.000 1.035 238 V HN 0.178 nan 8.190 nan 0.000 0.473 239 S N 4.156 119.951 115.700 0.158 0.000 2.596 239 S HA 0.741 5.211 4.470 -0.000 0.000 0.260 239 S C 0.356 175.062 174.600 0.177 0.000 1.336 239 S CA 0.043 58.337 58.200 0.156 0.000 0.993 239 S CB 1.540 64.848 63.200 0.180 0.000 0.923 239 S HN 1.518 nan 8.310 nan 0.000 0.567 240 G N -0.227 108.636 108.800 0.104 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 -3.489 171.374 174.900 -0.062 0.000 1.481 240 G CA -1.105 43.983 45.100 -0.020 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 0.329 177.579 177.300 -0.083 0.000 1.215 241 P CA -0.157 62.886 63.100 -0.095 0.000 0.780 241 P CB 0.694 32.313 31.700 -0.133 0.000 0.898 242 S N 1.283 116.953 115.700 -0.051 0.000 2.601 242 S HA 0.232 4.702 4.470 -0.000 0.000 0.271 242 S C 0.445 175.013 174.600 -0.053 0.000 1.305 242 S CA -0.700 57.475 58.200 -0.042 0.000 1.022 242 S CB 0.240 63.427 63.200 -0.022 0.000 0.940 242 S HN 0.559 nan 8.310 nan 0.000 0.525 243 N N -0.319 118.350 118.700 -0.051 0.000 2.818 243 N HA -0.135 4.605 4.740 -0.000 0.000 0.250 243 N C -1.124 174.340 175.510 -0.078 0.000 1.108 243 N CA 0.782 53.800 53.050 -0.054 0.000 0.745 243 N CB -1.220 37.242 38.487 -0.042 0.000 1.104 243 N HN 0.732 nan 8.380 nan 0.000 0.557 244 I N 1.144 121.654 120.570 -0.100 0.000 2.439 244 I HA 0.119 4.289 4.170 -0.000 0.000 0.283 244 I C 0.427 176.457 176.117 -0.144 0.000 1.023 244 I CA -0.757 60.459 61.300 -0.140 0.000 1.100 244 I CB 1.745 39.630 38.000 -0.192 0.000 1.238 244 I HN 0.018 nan 8.210 nan 0.000 0.445 245 S N 4.514 120.128 115.700 -0.145 0.000 2.885 245 S HA -0.097 4.373 4.470 -0.000 0.000 0.334 245 S C 0.096 174.588 174.600 -0.179 0.000 1.224 245 S CA -0.165 57.947 58.200 -0.147 0.000 1.080 245 S CB 0.146 63.250 63.200 -0.161 0.000 0.801 245 S HN 0.669 nan 8.310 nan 0.000 0.510 246 K N 3.825 124.160 120.400 -0.108 0.000 2.265 246 K HA 0.334 4.654 4.320 -0.000 0.000 0.242 246 K C -0.591 176.003 176.600 -0.009 0.000 1.137 246 K CA -0.490 55.760 56.287 -0.062 0.000 1.082 246 K CB 0.055 32.564 32.500 0.015 0.000 1.731 246 K HN 0.617 nan 8.250 nan 0.000 0.392 247 V N 3.123 122.939 119.914 -0.163 0.000 2.924 247 V HA 0.143 4.263 4.120 -0.000 0.000 0.305 247 V C 0.099 176.324 176.094 0.219 0.000 1.073 247 V CA -0.236 62.007 62.300 -0.095 0.000 1.098 247 V CB 0.421 31.916 31.823 -0.546 0.000 1.000 247 V HN 0.395 nan 8.190 nan 0.000 0.484 248 F N 2.391 122.430 119.950 0.148 0.000 2.388 248 F HA 0.371 4.898 4.527 -0.000 0.000 0.358 248 F C -0.009 176.098 175.800 0.511 0.000 1.122 248 F CA -1.092 57.091 58.000 0.305 0.000 1.056 248 F CB 0.936 40.071 39.000 0.224 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 0.444 0.000 2.158 249 W HA 0.345 5.005 4.660 -0.000 0.000 0.339 249 W C -0.642 176.123 176.519 0.410 0.000 1.294 249 W CA 0.342 57.997 57.345 0.516 0.000 1.231 249 W CB 0.255 30.061 29.460 0.577 0.000 1.143 249 W HN 0.642 nan 8.180 nan 0.000 0.571 250 H N 1.657 120.330 119.070 -0.662 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 -0.252 0.000 1.799 250 H HN 0.552 nan 8.280 nan 0.000 0.541 251 E N 1.760 121.319 120.200 -1.069 0.000 2.565 251 E HA -0.176 4.174 4.350 -0.000 0.000 0.268 251 E C -0.024 176.463 176.600 -0.189 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 1.719 120.410 118.700 -0.015 0.000 2.681 252 N HA -0.269 4.471 4.740 -0.000 0.000 0.250 252 N C -0.523 175.014 175.510 0.045 0.000 1.133 252 N CA 0.976 54.057 53.050 0.052 0.000 0.732 252 N CB -1.251 37.269 38.487 0.055 0.000 1.107 252 N HN 0.572 nan 8.380 nan 0.000 0.559 253 H N 1.519 120.448 119.070 -0.235 0.000 3.115 253 H HA 0.001 4.557 4.556 -0.000 0.000 0.324 253 H C 1.628 176.953 175.328 -0.005 0.000 1.007 253 H CA 1.559 57.416 56.048 -0.319 0.000 1.385 253 H CB 0.907 30.349 29.762 -0.534 0.000 1.351 253 H HN 0.306 nan 8.280 nan 0.000 0.592 254 S N 3.131 118.984 115.700 0.255 0.000 2.383 254 S HA -0.160 4.309 4.470 -0.000 0.000 0.229 254 S C 0.969 175.797 174.600 0.379 0.000 1.030 254 S CA 1.615 59.981 58.200 0.278 0.000 1.002 254 S CB 0.006 63.311 63.200 0.176 0.000 0.829 254 S HN 0.794 nan 8.310 nan 0.000 0.467 255 E N 0.343 120.914 120.200 0.620 0.000 2.499 255 E HA 0.293 4.643 4.350 -0.000 0.000 0.199 255 E C 1.018 177.855 176.600 0.395 0.000 1.016 255 E CA 0.139 56.812 56.400 0.456 0.000 0.933 255 E CB 0.464 30.432 29.700 0.448 0.000 1.050 255 E HN 0.609 nan 8.360 nan 0.000 0.462 256 G N 1.097 109.979 108.800 0.138 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 0.616 175.420 174.900 -0.160 0.000 1.173 256 G CA -0.215 44.670 45.100 -0.357 0.000 0.835 256 G HN 0.086 nan 8.290 nan 0.000 0.534 257 N N 0.596 119.322 118.700 0.043 0.000 2.377 257 N HA 0.023 4.763 4.740 -0.000 0.000 0.259 257 N C -0.792 174.819 175.510 0.169 0.000 1.332 257 N CA -0.280 52.811 53.050 0.068 0.000 0.877 257 N CB 0.288 38.842 38.487 0.112 0.000 1.299 257 N HN 0.031 nan 8.380 nan 0.000 0.501 258 N N 2.065 120.904 118.700 0.232 0.000 2.420 258 N HA 0.211 4.951 4.740 -0.000 0.000 0.262 258 N C 0.113 175.791 175.510 0.281 0.000 1.144 258 N CA 0.297 53.518 53.050 0.284 0.000 0.952 258 N CB 0.903 39.599 38.487 0.348 0.000 1.081 258 N HN 0.430 nan 8.380 nan 0.000 0.480 259 M N -1.384 118.344 119.600 0.213 0.000 2.682 259 M HA 0.478 4.958 4.480 -0.000 0.000 0.272 259 M C -1.700 174.670 176.300 0.118 0.000 1.232 259 M CA -1.021 54.362 55.300 0.138 0.000 0.849 259 M CB 1.595 34.207 32.600 0.020 0.000 1.695 259 M HN -0.115 nan 8.290 nan 0.000 0.481 260 D N 2.300 122.751 120.400 0.084 0.000 2.506 260 D HA 0.052 4.692 4.640 -0.000 0.000 0.234 260 D C 1.203 177.587 176.300 0.140 0.000 1.143 260 D CA 0.933 54.994 54.000 0.101 0.000 0.871 260 D CB 1.346 42.200 40.800 0.091 0.000 1.190 260 D HN 0.847 nan 8.370 nan 0.000 0.459 261 S N 2.597 118.427 115.700 0.217 0.000 2.389 261 S HA -0.355 4.115 4.470 -0.000 0.000 0.231 261 S C 1.652 176.414 174.600 0.271 0.000 1.052 261 S CA 1.697 60.095 58.200 0.329 0.000 1.053 261 S CB -0.277 63.038 63.200 0.191 0.000 0.886 261 S HN 0.587 nan 8.310 nan 0.000 0.456 262 K N 1.428 121.920 120.400 0.154 0.000 2.160 262 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 262 K C 2.053 178.730 176.600 0.128 0.000 1.047 262 K CA 1.433 57.808 56.287 0.146 0.000 0.930 262 K CB -0.955 31.629 32.500 0.141 0.000 0.720 262 K HN 0.556 nan 8.250 nan 0.000 0.450 263 G N -0.728 108.039 108.800 -0.054 0.000 2.679 263 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.212 263 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.212 263 G C 0.765 175.393 174.900 -0.454 0.000 1.137 263 G CA 0.065 44.907 45.100 -0.429 0.000 0.787 263 G HN 0.245 nan 8.290 nan 0.000 0.534 264 F N 0.317 120.253 119.950 -0.024 0.000 2.746 264 F HA 0.402 4.929 4.527 -0.000 0.000 0.297 264 F C 1.092 176.894 175.800 0.004 0.000 1.113 264 F CA -0.769 57.221 58.000 -0.016 0.000 1.367 264 F CB 0.251 39.250 39.000 -0.001 0.000 1.111 264 F HN -0.056 nan 8.300 nan 0.000 0.590 265 I N 1.492 122.161 120.570 0.166 0.000 2.311 265 I HA -0.009 4.161 4.170 -0.000 0.000 0.297 265 I C 0.647 176.815 176.117 0.086 0.000 1.131 265 I CA -0.171 61.200 61.300 0.120 0.000 1.289 265 I CB 0.514 38.577 38.000 0.104 0.000 1.446 265 I HN 0.025 nan 8.210 nan 0.000 0.524 266 L N 4.632 125.901 121.223 0.077 0.000 2.240 266 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 266 L C 1.947 178.847 176.870 0.049 0.000 1.106 266 L CA 1.422 56.294 54.840 0.054 0.000 0.793 266 L CB -0.694 41.395 42.059 0.049 0.000 0.927 266 L HN 0.539 nan 8.230 nan 0.000 0.446 267 D N -0.195 120.235 120.400 0.049 0.000 2.218 267 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 267 D C 0.815 177.142 176.300 0.045 0.000 0.976 267 D CA 0.787 54.812 54.000 0.041 0.000 0.853 267 D CB 0.229 41.051 40.800 0.037 0.000 0.939 267 D HN 0.247 nan 8.370 nan 0.000 0.481 268 L N 2.541 123.798 121.223 0.056 0.000 2.289 268 L HA 0.136 4.476 4.340 -0.000 0.000 0.285 268 L C -0.073 176.846 176.870 0.082 0.000 1.049 268 L CA -1.053 53.824 54.840 0.061 0.000 0.804 268 L CB 1.277 43.375 42.059 0.064 0.000 1.195 268 L HN -0.099 nan 8.230 nan 0.000 0.428 269 D N 1.372 121.814 120.400 0.071 0.000 2.424 269 D HA -0.025 4.614 4.640 -0.000 0.000 0.244 269 D C -0.674 175.696 176.300 0.117 0.000 1.134 269 D CA 0.047 54.101 54.000 0.090 0.000 0.881 269 D CB 0.587 41.426 40.800 0.066 0.000 1.191 269 D HN 0.222 nan 8.370 nan 0.000 0.445 270 Y N 2.002 122.306 120.300 0.006 0.000 2.404 270 Y HA 0.212 4.762 4.550 -0.000 0.000 0.344 270 Y C -0.022 175.895 175.900 0.029 0.000 0.995 270 Y CA -0.818 57.286 58.100 0.007 0.000 1.201 270 Y CB 0.770 39.227 38.460 -0.005 0.000 1.151 270 Y HN 0.423 nan 8.280 nan 0.000 0.517 271 N N 4.975 123.433 118.700 -0.404 0.000 2.767 271 N HA 0.041 4.781 4.740 -0.000 0.000 0.238 271 N C 0.588 175.925 175.510 -0.288 0.000 1.083 271 N CA -0.208 52.714 53.050 -0.214 0.000 0.964 271 N CB 0.462 38.898 38.487 -0.086 0.000 1.252 271 N HN 0.801 nan 8.380 nan 0.000 0.512 272 Q N 0.544 120.296 119.800 -0.079 0.000 2.389 272 Q HA 0.015 4.355 4.340 -0.000 0.000 0.204 272 Q C -0.490 175.601 176.000 0.151 0.000 0.944 272 Q CA 0.795 56.666 55.803 0.114 0.000 0.908 272 Q CB 0.265 29.198 28.738 0.325 0.000 1.002 272 Q HN 0.280 nan 8.270 nan 0.000 0.493 273 D N 0.262 120.735 120.400 0.121 0.000 2.339 273 D HA 0.059 4.699 4.640 -0.000 0.000 0.217 273 D C 0.967 177.339 176.300 0.121 0.000 1.050 273 D CA -0.178 53.894 54.000 0.120 0.000 0.856 273 D CB -0.190 40.682 40.800 0.120 0.000 0.922 273 D HN 0.195 nan 8.370 nan 0.000 0.518 274 F N 1.905 121.861 119.950 0.009 0.000 2.065 274 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 274 F C 1.534 177.419 175.800 0.141 0.000 1.112 274 F CA 1.503 59.528 58.000 0.042 0.000 1.212 274 F CB 0.264 39.252 39.000 -0.020 0.000 0.975 274 F HN -0.118 nan 8.300 nan 0.000 0.476 275 D N -0.256 120.346 120.400 0.336 0.000 2.363 275 D HA -0.057 4.583 4.640 -0.000 0.000 0.226 275 D C 1.680 178.177 176.300 0.329 0.000 1.020 275 D CA 0.504 54.671 54.000 0.278 0.000 0.892 275 D CB 0.166 41.154 40.800 0.312 0.000 0.900 275 D HN 0.348 nan 8.370 nan 0.000 0.531 276 M N -0.204 119.524 119.600 0.213 0.000 2.333 276 M HA 0.088 4.568 4.480 -0.000 0.000 0.257 276 M C 0.079 176.323 176.300 -0.093 0.000 1.078 276 M CA -0.354 54.980 55.300 0.057 0.000 1.005 276 M CB -0.154 32.464 32.600 0.030 0.000 1.444 276 M HN -0.158 nan 8.290 nan 0.000 0.496 277 F N 1.515 121.354 119.950 -0.187 0.000 2.472 277 F HA 0.412 4.939 4.527 -0.000 0.000 0.364 277 F C 1.412 177.128 175.800 -0.140 0.000 1.090 277 F CA -0.730 57.106 58.000 -0.273 0.000 1.188 277 F CB 0.584 39.365 39.000 -0.365 0.000 1.105 277 F HN 0.237 nan 8.300 nan 0.000 0.536 278 A N 7.672 130.297 122.820 -0.325 0.000 1.906 278 A HA -0.243 4.077 4.320 -0.000 0.000 0.222 278 A C -0.604 176.859 177.584 -0.202 0.000 1.282 278 A CA 2.368 54.248 52.037 -0.262 0.000 0.675 278 A CB -2.343 16.475 19.000 -0.303 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 0.304 177.413 177.300 -0.319 0.000 1.148 279 P CA 0.996 63.834 63.100 -0.435 0.000 0.779 279 P CB -0.179 31.165 31.700 -0.593 0.000 0.780 280 N N -0.499 117.984 118.700 -0.361 0.000 2.314 280 N HA 0.206 4.946 4.740 -0.000 0.000 0.200 280 N C 0.902 175.974 175.510 -0.730 0.000 1.135 280 N CA 0.407 53.235 53.050 -0.370 0.000 0.835 280 N CB 0.390 38.611 38.487 -0.442 0.000 0.989 280 N HN 0.156 nan 8.380 nan 0.000 0.478 281 G N -0.237 107.984 108.800 -0.964 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 -1.312 0.000 1.339 281 G CA -0.675 43.361 45.100 -1.773 0.000 0.803 281 G HN 0.156 nan 8.290 nan 0.000 0.482 282 E N -1.763 117.519 120.200 -1.530 0.000 2.427 282 E HA 0.335 4.685 4.350 -0.000 0.000 0.279 282 E C -1.576 174.659 176.600 -0.609 0.000 1.120 282 E CA -1.037 54.904 56.400 -0.765 0.000 0.869 282 E CB 0.975 30.537 29.700 -0.230 0.000 1.393 282 E HN 0.424 nan 8.360 nan 0.000 0.443 283 I N 2.903 123.360 120.570 -0.188 0.000 2.278 283 I HA 0.144 4.314 4.170 -0.000 0.000 0.296 283 I C -1.316 174.751 176.117 -0.084 0.000 1.121 283 I CA -1.790 59.467 61.300 -0.071 0.000 1.267 283 I CB 0.629 38.659 38.000 0.050 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 -0.329 176.941 177.300 -0.050 0.000 1.153 284 P CA 1.580 64.625 63.100 -0.091 0.000 0.858 284 P CB 0.009 31.646 31.700 -0.106 0.000 0.789 285 N N -2.988 115.695 118.700 -0.029 0.000 3.378 285 N HA 0.148 4.888 4.740 -0.000 0.000 0.294 285 N C -0.618 174.894 175.510 0.004 0.000 1.544 285 N CA -0.739 52.304 53.050 -0.011 0.000 0.872 285 N CB -0.522 37.958 38.487 -0.011 0.000 1.670 285 N HN -0.366 nan 8.380 nan 0.000 0.551 286 N N -1.085 117.621 118.700 0.010 0.000 2.282 286 N HA 0.248 4.988 4.740 -0.000 0.000 0.240 286 N C -1.059 174.463 175.510 0.021 0.000 1.182 286 N CA -0.328 52.733 53.050 0.018 0.000 0.874 286 N CB -0.320 38.180 38.487 0.022 0.000 1.126 286 N HN 0.418 nan 8.380 nan 0.000 0.516 287 N N 0.672 119.384 118.700 0.019 0.000 2.415 287 N HA 0.148 4.887 4.740 -0.000 0.000 0.248 287 N C 0.622 176.151 175.510 0.031 0.000 1.271 287 N CA -0.023 53.041 53.050 0.024 0.000 0.913 287 N CB 1.204 39.703 38.487 0.021 0.000 1.129 287 N HN 0.088 nan 8.380 nan 0.000 0.444 288 L N 0.743 121.989 121.223 0.038 0.000 2.475 288 L HA 0.199 4.539 4.340 -0.000 0.000 0.250 288 L C 0.499 177.401 176.870 0.053 0.000 1.224 288 L CA -0.580 54.289 54.840 0.048 0.000 0.821 288 L CB 0.126 42.217 42.059 0.054 0.000 1.141 288 L HN 0.226 nan 8.230 nan 0.000 0.494 289 L N 0.000 121.262 121.223 0.066 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.890 54.840 0.083 0.000 0.813 289 L CB 0.000 42.122 42.059 0.106 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502