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_G DATA FIRST_RESID 37 DATA SEQUENCE DNTWIQAASX XXXXXXXXLL YQLISTRIPS FASPNGLHMR EQTIDSNTGQ DATA SEQUENCE IQIDNEHRLL RWDRRPPNDI FLNGFIPRVT NQNLSPVEDT HLLNYLRTNS DATA SEQUENCE PSIFVSTTRA RYNNLGLEIT PWTPHSANNN IIYRYEIFAP GGIDINASFX DATA SEQUENCE XXXXXXXNQD 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 0.000 176.416 176.300 0.193 0.000 2.045 37 D CA 0.000 54.043 54.000 0.072 0.000 0.868 37 D CB 0.000 40.841 40.800 0.068 0.000 0.688 38 N N -1.589 117.246 118.700 0.225 0.000 2.167 38 N HA 0.175 4.915 4.740 -0.000 0.000 0.234 38 N C 0.379 175.969 175.510 0.134 0.000 1.312 38 N CA 0.109 53.330 53.050 0.287 0.000 0.861 38 N CB 0.216 38.778 38.487 0.125 0.000 1.217 38 N HN 0.270 nan 8.380 nan 0.000 0.504 39 T N 0.576 115.247 114.554 0.194 0.000 2.699 39 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 39 T C 1.334 176.094 174.700 0.100 0.000 1.036 39 T CA 1.936 64.103 62.100 0.112 0.000 1.147 39 T CB -0.393 68.542 68.868 0.111 0.000 0.862 39 T HN 0.625 nan 8.240 nan 0.000 0.446 40 W N 1.196 122.504 121.300 0.013 0.000 2.359 40 W HA 0.020 4.680 4.660 -0.000 0.000 0.275 40 W C 1.384 177.925 176.519 0.037 0.000 1.217 40 W CA 0.355 57.711 57.345 0.017 0.000 1.196 40 W CB -0.932 28.553 29.460 0.042 0.000 1.129 40 W HN 0.328 nan 8.180 nan 0.000 0.566 41 I N 0.636 120.684 120.570 -0.870 0.000 4.102 41 I HA 0.001 4.171 4.170 -0.000 0.000 0.325 41 I C 2.103 178.010 176.117 -0.351 0.000 1.471 41 I CA -0.056 60.778 61.300 -0.776 0.000 1.133 41 I CB 0.053 37.298 38.000 -1.258 0.000 1.184 41 I HN -0.196 nan 8.210 nan 0.000 0.451 42 Q N 0.785 120.455 119.800 -0.217 0.000 2.170 42 Q HA -0.152 4.188 4.340 -0.000 0.000 0.203 42 Q C 2.187 178.112 176.000 -0.124 0.000 0.976 42 Q CA 1.651 57.386 55.803 -0.113 0.000 0.858 42 Q CB -0.041 28.668 28.738 -0.048 0.000 0.907 42 Q HN 0.649 nan 8.270 nan 0.000 0.433 43 A N 1.148 123.839 122.820 -0.215 0.000 2.172 43 A HA 0.123 4.442 4.320 -0.000 0.000 0.216 43 A C 1.152 178.616 177.584 -0.200 0.000 1.154 43 A CA 0.617 52.377 52.037 -0.462 0.000 0.701 43 A CB -0.444 18.273 19.000 -0.471 0.000 0.789 43 A HN 0.342 nan 8.150 nan 0.000 0.465 44 A N 0.019 122.774 122.820 -0.108 0.000 2.547 44 A HA 0.413 4.733 4.320 -0.000 0.000 0.233 44 A C 0.953 178.524 177.584 -0.021 0.000 1.067 44 A CA 0.303 52.298 52.037 -0.070 0.000 0.763 44 A CB -0.061 18.869 19.000 -0.117 0.000 1.007 44 A HN 0.382 nan 8.150 nan 0.000 0.506 56 L N 0.513 121.856 121.223 0.200 0.000 2.051 56 L HA -0.232 4.108 4.340 -0.000 0.000 0.214 56 L C 2.320 179.373 176.870 0.306 0.000 1.076 56 L CA 3.008 57.992 54.840 0.239 0.000 0.758 56 L CB -1.071 41.146 42.059 0.264 0.000 0.890 56 L HN 0.640 nan 8.230 nan 0.000 0.433 57 Y N -0.427 120.017 120.300 0.240 0.000 2.165 57 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 57 Y C 2.504 178.378 175.900 -0.043 0.000 1.155 57 Y CA 2.074 60.141 58.100 -0.056 0.000 1.164 57 Y CB -0.072 38.156 38.460 -0.386 0.000 0.978 57 Y HN 0.335 nan 8.280 nan 0.000 0.513 58 Q N -0.416 119.489 119.800 0.175 0.000 2.123 58 Q HA -0.126 4.214 4.340 -0.000 0.000 0.199 58 Q C 2.298 178.314 176.000 0.027 0.000 0.966 58 Q CA 0.915 56.772 55.803 0.091 0.000 0.845 58 Q CB -0.687 28.117 28.738 0.110 0.000 0.907 58 Q HN 0.458 nan 8.270 nan 0.000 0.439 59 L N 0.660 121.919 121.223 0.061 0.000 2.079 59 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 59 L C 1.972 178.878 176.870 0.061 0.000 1.081 59 L CA 1.495 56.373 54.840 0.062 0.000 0.752 59 L CB -0.642 41.466 42.059 0.082 0.000 0.896 59 L HN 0.142 nan 8.230 nan 0.000 0.433 60 I N -1.705 118.884 120.570 0.033 0.000 2.260 60 I HA -0.206 3.964 4.170 -0.000 0.000 0.237 60 I C 2.540 178.609 176.117 -0.080 0.000 1.075 60 I CA 1.059 62.382 61.300 0.038 0.000 1.376 60 I CB -0.555 37.474 38.000 0.047 0.000 1.107 60 I HN 0.289 nan 8.210 nan 0.000 0.420 61 S N 0.831 116.363 115.700 -0.279 0.000 2.368 61 S HA -0.309 4.161 4.470 -0.000 0.000 0.226 61 S C 2.235 176.767 174.600 -0.114 0.000 1.044 61 S CA 2.291 60.323 58.200 -0.280 0.000 1.062 61 S CB -1.643 61.300 63.200 -0.429 0.000 0.931 61 S HN 0.624 nan 8.310 nan 0.000 0.440 62 T N 1.505 116.023 114.554 -0.060 0.000 2.653 62 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 62 T C 1.581 176.281 174.700 0.000 0.000 1.035 62 T CA 1.351 63.441 62.100 -0.017 0.000 1.154 62 T CB -0.847 68.024 68.868 0.004 0.000 0.862 62 T HN 0.551 nan 8.240 nan 0.000 0.441 63 R N 1.217 121.736 120.500 0.032 0.000 2.823 63 R HA 0.400 4.740 4.340 -0.000 0.000 0.250 63 R C -0.348 176.001 176.300 0.083 0.000 1.332 63 R CA 0.064 56.209 56.100 0.074 0.000 1.259 63 R CB -0.549 29.827 30.300 0.127 0.000 1.225 63 R HN 0.540 nan 8.270 nan 0.000 0.545 64 I N 2.176 122.747 120.570 0.002 0.000 2.466 64 I HA 0.250 4.420 4.170 -0.000 0.000 0.279 64 I C -2.112 173.924 176.117 -0.135 0.000 1.033 64 I CA -2.516 58.756 61.300 -0.047 0.000 1.123 64 I CB 1.802 39.763 38.000 -0.064 0.000 1.237 64 I HN -0.087 nan 8.210 nan 0.000 0.460 65 P HA 0.133 nan 4.420 nan 0.000 0.269 65 P C 0.526 177.582 177.300 -0.406 0.000 1.217 65 P CA -0.150 62.737 63.100 -0.355 0.000 0.783 65 P CB 0.716 31.997 31.700 -0.698 0.000 0.898 66 S N 0.460 116.023 115.700 -0.227 0.000 2.453 66 S HA -0.099 4.370 4.470 -0.000 0.000 0.231 66 S C 1.535 176.075 174.600 -0.100 0.000 1.005 66 S CA 0.942 59.062 58.200 -0.134 0.000 0.949 66 S CB -1.039 62.142 63.200 -0.032 0.000 0.774 66 S HN 0.656 nan 8.310 nan 0.000 0.510 67 F N 2.627 122.580 119.950 0.006 0.000 2.113 67 F HA 0.203 4.729 4.527 -0.000 0.000 0.297 67 F C 2.430 178.240 175.800 0.017 0.000 1.103 67 F CA 0.307 58.312 58.000 0.007 0.000 1.248 67 F CB -1.320 37.686 39.000 0.010 0.000 0.999 67 F HN 0.162 nan 8.300 nan 0.000 0.475 68 A N -0.395 122.063 122.820 -0.604 0.000 1.873 68 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 68 A C 1.565 179.113 177.584 -0.059 0.000 1.193 68 A CA 1.871 53.774 52.037 -0.222 0.000 0.629 68 A CB -1.179 17.601 19.000 -0.367 0.000 0.826 68 A HN 0.423 nan 8.150 nan 0.000 0.447 69 S N -0.856 114.734 115.700 -0.182 0.000 2.718 69 S HA 0.513 4.983 4.470 -0.000 0.000 0.294 69 S C -2.116 172.378 174.600 -0.176 0.000 1.157 69 S CA -1.317 56.749 58.200 -0.224 0.000 1.121 69 S CB 1.494 64.459 63.200 -0.392 0.000 1.015 69 S HN 0.196 nan 8.310 nan 0.000 0.479 70 P HA 0.116 nan 4.420 nan 0.000 0.227 70 P C 0.517 177.759 177.300 -0.098 0.000 1.161 70 P CA 0.803 63.853 63.100 -0.082 0.000 0.788 70 P CB 0.126 31.800 31.700 -0.044 0.000 0.822 71 N N -1.126 117.479 118.700 -0.160 0.000 2.356 71 N HA 0.286 5.026 4.740 -0.000 0.000 0.178 71 N C 0.598 176.031 175.510 -0.128 0.000 1.075 71 N CA 0.881 53.837 53.050 -0.156 0.000 0.889 71 N CB 0.431 38.761 38.487 -0.263 0.000 0.999 71 N HN 0.118 nan 8.380 nan 0.000 0.464 72 G N 0.086 108.770 108.800 -0.193 0.000 2.707 72 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 72 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 72 G C -0.690 174.119 174.900 -0.152 0.000 1.315 72 G CA -0.890 44.127 45.100 -0.139 0.000 0.832 72 G HN 0.121 nan 8.290 nan 0.000 0.573 73 L N 0.642 121.780 121.223 -0.143 0.000 2.543 73 L HA 0.241 4.581 4.340 -0.000 0.000 0.285 73 L C 0.363 177.340 176.870 0.179 0.000 1.236 73 L CA 0.306 55.062 54.840 -0.141 0.000 0.871 73 L CB 0.280 42.215 42.059 -0.206 0.000 1.121 73 L HN 0.652 nan 8.230 nan 0.000 0.501 74 H N 3.227 122.202 119.070 -0.159 0.000 2.906 74 H HA 0.375 4.930 4.556 -0.000 0.000 0.324 74 H C -0.327 174.972 175.328 -0.049 0.000 0.973 74 H CA -0.777 55.219 56.048 -0.088 0.000 1.321 74 H CB 1.250 30.958 29.762 -0.090 0.000 1.535 74 H HN 0.317 nan 8.280 nan 0.000 0.518 75 M N 1.513 121.124 119.600 0.019 0.000 2.228 75 M HA 0.296 4.776 4.480 -0.000 0.000 0.326 75 M C 0.768 177.091 176.300 0.039 0.000 1.122 75 M CA -0.114 55.215 55.300 0.049 0.000 1.161 75 M CB 0.245 32.898 32.600 0.089 0.000 1.437 75 M HN 0.470 nan 8.290 nan 0.000 0.465 76 R N 1.115 121.648 120.500 0.055 0.000 2.539 76 R HA 0.207 4.547 4.340 -0.000 0.000 0.275 76 R C -0.022 176.338 176.300 0.101 0.000 1.077 76 R CA -0.205 55.947 56.100 0.087 0.000 1.097 76 R CB 0.576 30.945 30.300 0.115 0.000 1.018 76 R HN 0.646 nan 8.270 nan 0.000 0.483 77 E N 1.383 121.659 120.200 0.127 0.000 2.221 77 E HA 0.162 4.511 4.350 -0.000 0.000 0.268 77 E C -0.540 176.157 176.600 0.162 0.000 0.933 77 E CA -0.848 55.617 56.400 0.108 0.000 0.809 77 E CB 1.467 31.202 29.700 0.057 0.000 1.190 77 E HN 0.454 nan 8.360 nan 0.000 0.406 78 Q N -0.413 119.422 119.800 0.058 0.000 2.452 78 Q HA -0.271 4.069 4.340 -0.000 0.000 0.248 78 Q C 1.235 177.077 176.000 -0.262 0.000 0.874 78 Q CA 1.126 56.922 55.803 -0.012 0.000 1.208 78 Q CB -2.051 26.733 28.738 0.077 0.000 1.569 78 Q HN 0.965 nan 8.270 nan 0.000 0.579 79 T N -1.532 112.885 114.554 -0.228 0.000 2.699 79 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 79 T C 1.148 175.720 174.700 -0.213 0.000 1.036 79 T CA 1.523 63.423 62.100 -0.333 0.000 1.147 79 T CB -0.489 68.374 68.868 -0.009 0.000 0.862 79 T HN 0.574 nan 8.240 nan 0.000 0.446 80 I N -0.431 120.082 120.570 -0.096 0.000 2.924 80 I HA 0.689 4.859 4.170 -0.000 0.000 0.316 80 I C -0.378 175.712 176.117 -0.045 0.000 1.014 80 I CA -1.343 59.933 61.300 -0.041 0.000 1.106 80 I CB 1.174 39.175 38.000 0.001 0.000 1.311 80 I HN -0.045 nan 8.210 nan 0.000 0.502 81 D N 1.595 121.983 120.400 -0.021 0.000 2.264 81 D HA 0.219 4.859 4.640 -0.000 0.000 0.249 81 D C 0.750 177.048 176.300 -0.004 0.000 1.070 81 D CA -0.295 53.697 54.000 -0.013 0.000 0.912 81 D CB 1.788 42.584 40.800 -0.006 0.000 1.193 81 D HN 0.569 nan 8.370 nan 0.000 0.427 82 S N 2.165 117.865 115.700 0.000 0.000 2.353 82 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 82 S C 1.246 175.847 174.600 0.003 0.000 1.035 82 S CA 1.663 59.865 58.200 0.003 0.000 1.025 82 S CB -0.607 62.596 63.200 0.006 0.000 0.902 82 S HN 0.647 nan 8.310 nan 0.000 0.440 83 N N 1.180 119.882 118.700 0.002 0.000 2.202 83 N HA -0.028 4.712 4.740 -0.000 0.000 0.191 83 N C 2.107 177.618 175.510 0.001 0.000 1.054 83 N CA 1.394 54.445 53.050 0.002 0.000 0.877 83 N CB -0.971 37.517 38.487 0.002 0.000 1.057 83 N HN 0.400 nan 8.380 nan 0.000 0.456 84 T N -2.367 112.187 114.554 -0.001 0.000 2.607 84 T HA -0.008 4.342 4.350 -0.000 0.000 0.267 84 T C 1.823 176.522 174.700 -0.001 0.000 1.049 84 T CA 1.662 63.761 62.100 -0.003 0.000 1.162 84 T CB -0.912 67.953 68.868 -0.005 0.000 0.863 84 T HN 0.564 nan 8.240 nan 0.000 0.424 85 G N 0.278 109.078 108.800 0.000 0.000 2.296 85 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.188 85 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.188 85 G C -0.058 174.847 174.900 0.007 0.000 1.000 85 G CA -0.135 44.968 45.100 0.005 0.000 0.672 85 G HN 0.675 nan 8.290 nan 0.000 0.483 86 Q N 0.643 120.443 119.800 -0.001 0.000 2.349 86 Q HA 0.337 4.677 4.340 -0.000 0.000 0.287 86 Q C 0.537 176.541 176.000 0.008 0.000 1.044 86 Q CA -0.090 55.711 55.803 -0.004 0.000 0.918 86 Q CB 0.800 29.529 28.738 -0.016 0.000 1.242 86 Q HN 0.231 nan 8.270 nan 0.000 0.405 87 I N 3.009 123.596 120.570 0.028 0.000 2.662 87 I HA -0.095 4.075 4.170 -0.000 0.000 0.285 87 I C 0.331 176.474 176.117 0.043 0.000 1.161 87 I CA 0.284 61.624 61.300 0.066 0.000 1.415 87 I CB 0.465 38.557 38.000 0.153 0.000 1.385 87 I HN 0.629 nan 8.210 nan 0.000 0.552 88 Q N 7.209 127.015 119.800 0.010 0.000 2.244 88 Q HA 0.120 4.460 4.340 -0.000 0.000 0.278 88 Q C -0.541 175.523 176.000 0.107 0.000 1.093 88 Q CA 0.793 56.597 55.803 0.003 0.000 0.916 88 Q CB 0.066 28.713 28.738 -0.151 0.000 1.159 88 Q HN 0.496 nan 8.270 nan 0.000 0.384 89 I N 5.257 125.836 120.570 0.015 0.000 2.417 89 I HA 0.233 4.403 4.170 -0.000 0.000 0.283 89 I C -0.598 175.487 176.117 -0.054 0.000 1.121 89 I CA -0.576 60.613 61.300 -0.185 0.000 1.211 89 I CB -0.202 37.556 38.000 -0.404 0.000 1.492 89 I HN 0.674 nan 8.210 nan 0.000 0.522 90 D N 1.365 121.901 120.400 0.226 0.000 2.727 90 D HA 0.262 4.902 4.640 -0.000 0.000 0.264 90 D C 0.463 176.949 176.300 0.309 0.000 1.101 90 D CA -0.698 53.428 54.000 0.210 0.000 1.122 90 D CB 0.460 41.365 40.800 0.174 0.000 1.390 90 D HN -0.148 nan 8.370 nan 0.000 0.606 91 N N -0.558 118.198 118.700 0.094 0.000 2.216 91 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 91 N C 1.132 176.672 175.510 0.050 0.000 1.017 91 N CA 0.853 53.876 53.050 -0.045 0.000 0.861 91 N CB -0.186 37.948 38.487 -0.589 0.000 0.986 91 N HN 0.436 nan 8.380 nan 0.000 0.428 92 E N -0.087 120.109 120.200 -0.006 0.000 2.118 92 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 92 E C 0.724 177.175 176.600 -0.249 0.000 0.992 92 E CA 1.287 57.598 56.400 -0.149 0.000 0.804 92 E CB -0.283 29.243 29.700 -0.290 0.000 0.741 92 E HN 0.610 nan 8.360 nan 0.000 0.458 93 H N -1.254 117.928 119.070 0.187 0.000 2.520 93 H HA 0.262 4.818 4.556 -0.000 0.000 0.284 93 H C 0.074 175.499 175.328 0.161 0.000 1.037 93 H CA -0.324 55.843 56.048 0.200 0.000 1.168 93 H CB 0.249 30.152 29.762 0.235 0.000 1.497 93 H HN -0.140 nan 8.280 nan 0.000 0.547 94 R N 1.498 122.108 120.500 0.184 0.000 2.389 94 R HA 0.339 4.679 4.340 -0.000 0.000 0.295 94 R C -1.010 175.210 176.300 -0.134 0.000 1.075 94 R CA -0.091 55.907 56.100 -0.171 0.000 1.005 94 R CB 0.332 30.665 30.300 0.055 0.000 0.987 94 R HN 0.200 nan 8.270 nan 0.000 0.452 95 L N 5.182 126.236 121.223 -0.282 0.000 2.333 95 L HA 0.603 4.943 4.340 -0.000 0.000 0.263 95 L C -0.937 175.839 176.870 -0.158 0.000 1.014 95 L CA -1.104 53.665 54.840 -0.118 0.000 0.820 95 L CB 2.030 44.083 42.059 -0.010 0.000 1.352 95 L HN 0.521 nan 8.230 nan 0.000 0.421 96 L N 1.305 122.464 121.223 -0.107 0.000 2.393 96 L HA 0.699 5.039 4.340 -0.000 0.000 0.260 96 L C -0.787 176.002 176.870 -0.136 0.000 1.002 96 L CA -0.673 54.071 54.840 -0.161 0.000 0.818 96 L CB 2.458 44.365 42.059 -0.252 0.000 1.369 96 L HN 0.517 nan 8.230 nan 0.000 0.412 97 R N 0.845 121.252 120.500 -0.154 0.000 2.514 97 R HA 0.386 4.726 4.340 -0.000 0.000 0.296 97 R C -2.131 174.169 176.300 0.000 0.000 1.012 97 R CA -0.439 55.592 56.100 -0.115 0.000 0.897 97 R CB 1.217 31.302 30.300 -0.359 0.000 1.184 97 R HN 0.544 nan 8.270 nan 0.000 0.440 98 W N 4.023 125.419 121.300 0.159 0.000 2.335 98 W HA 0.318 4.978 4.660 -0.000 0.000 0.306 98 W C 0.068 176.738 176.519 0.251 0.000 1.216 98 W CA 0.096 57.581 57.345 0.233 0.000 1.237 98 W CB 1.003 30.593 29.460 0.217 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 0.450 177.101 176.300 0.585 0.000 1.186 99 D CA -0.632 53.676 54.000 0.515 0.000 0.845 99 D CB 1.860 42.948 40.800 0.481 0.000 1.610 99 D HN 0.370 nan 8.370 nan 0.000 0.465 100 R N 1.244 122.035 120.500 0.485 0.000 2.334 100 R HA 0.197 4.537 4.340 -0.000 0.000 0.216 100 R C 0.344 176.910 176.300 0.442 0.000 0.905 100 R CA -0.084 56.297 56.100 0.468 0.000 1.064 100 R CB 0.735 31.257 30.300 0.370 0.000 1.046 100 R HN 0.059 nan 8.270 nan 0.000 0.508 101 R N 2.041 122.753 120.500 0.353 0.000 2.357 101 R HA 0.224 4.564 4.340 -0.000 0.000 0.296 101 R C -2.309 173.888 176.300 -0.172 0.000 1.052 101 R CA -1.868 54.297 56.100 0.108 0.000 0.988 101 R CB 0.637 30.969 30.300 0.053 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 -2.131 174.692 177.300 -0.795 0.000 1.246 102 P CA -1.613 60.998 63.100 -0.816 0.000 0.795 102 P CB 0.520 32.034 31.700 -0.311 0.000 1.006 103 P HA -0.189 nan 4.420 nan 0.000 0.218 103 P C 1.073 177.762 177.300 -1.019 0.000 1.148 103 P CA 1.449 63.705 63.100 -1.406 0.000 0.822 103 P CB -0.249 30.218 31.700 -2.055 0.000 0.784 104 N N -0.265 118.171 118.700 -0.441 0.000 2.258 104 N HA -0.162 4.577 4.740 -0.000 0.000 0.187 104 N C 1.532 177.023 175.510 -0.031 0.000 1.012 104 N CA 1.367 54.483 53.050 0.109 0.000 0.870 104 N CB -0.705 37.855 38.487 0.122 0.000 0.977 104 N HN 0.228 nan 8.380 nan 0.000 0.434 105 D N -0.324 119.937 120.400 -0.232 0.000 2.355 105 D HA 0.029 4.669 4.640 -0.000 0.000 0.233 105 D C 1.911 178.010 176.300 -0.334 0.000 0.997 105 D CA 0.231 54.109 54.000 -0.204 0.000 0.920 105 D CB -0.008 40.682 40.800 -0.183 0.000 1.063 105 D HN -0.112 nan 8.370 nan 0.000 0.465 106 I N 1.043 121.301 120.570 -0.519 0.000 2.127 106 I HA -0.229 3.941 4.170 -0.000 0.000 0.241 106 I C 2.302 178.082 176.117 -0.562 0.000 1.075 106 I CA 0.953 61.827 61.300 -0.710 0.000 1.334 106 I CB -1.467 35.880 38.000 -1.088 0.000 1.040 106 I HN 0.062 nan 8.210 nan 0.000 0.405 107 F N 0.208 119.635 119.950 -0.872 0.000 2.451 107 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 107 F C 2.194 177.544 175.800 -0.750 0.000 1.101 107 F CA 0.547 57.935 58.000 -1.020 0.000 1.436 107 F CB -0.944 36.912 39.000 -1.906 0.000 1.074 107 F HN 0.078 nan 8.300 nan 0.000 0.553 108 L N 0.248 121.270 121.223 -0.336 0.000 2.185 108 L HA 0.075 4.415 4.340 -0.000 0.000 0.198 108 L C 1.817 178.652 176.870 -0.059 0.000 1.079 108 L CA 1.732 56.567 54.840 -0.010 0.000 0.780 108 L CB -0.877 41.259 42.059 0.128 0.000 0.955 108 L HN -0.103 nan 8.230 nan 0.000 0.462 109 N N 0.056 118.680 118.700 -0.127 0.000 2.392 109 N HA 0.183 4.923 4.740 -0.000 0.000 0.177 109 N C 1.024 176.433 175.510 -0.169 0.000 1.066 109 N CA 0.867 53.847 53.050 -0.116 0.000 0.895 109 N CB 0.391 38.819 38.487 -0.098 0.000 0.988 109 N HN 0.475 nan 8.380 nan 0.000 0.457 110 G N 1.266 109.885 108.800 -0.300 0.000 2.642 110 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.231 110 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.231 110 G C -1.048 173.546 174.900 -0.510 0.000 1.338 110 G CA -0.602 44.254 45.100 -0.405 0.000 0.883 110 G HN 0.141 nan 8.290 nan 0.000 0.570 111 F N 0.642 120.517 119.950 -0.126 0.000 2.334 111 F HA 0.630 5.157 4.527 -0.000 0.000 0.367 111 F C 0.945 176.698 175.800 -0.077 0.000 1.115 111 F CA -0.614 57.312 58.000 -0.123 0.000 1.116 111 F CB 1.024 39.942 39.000 -0.136 0.000 1.230 111 F HN 0.367 nan 8.300 nan 0.000 0.484 112 I N 5.627 126.256 120.570 0.097 0.000 2.336 112 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 112 I C -2.065 174.083 176.117 0.053 0.000 0.991 112 I CA -2.156 59.172 61.300 0.046 0.000 1.227 112 I CB 1.181 39.188 38.000 0.012 0.000 1.366 112 I HN 0.321 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 0.005 0.000 1.221 113 P CA -0.160 62.934 63.100 -0.011 0.000 0.788 113 P CB 0.563 32.211 31.700 -0.086 0.000 0.904 114 R N 0.029 120.537 120.500 0.013 0.000 2.189 114 R HA 0.031 4.371 4.340 -0.000 0.000 0.223 114 R C 0.063 176.366 176.300 0.006 0.000 1.092 114 R CA 0.680 56.799 56.100 0.032 0.000 0.989 114 R CB -0.136 30.196 30.300 0.053 0.000 0.876 114 R HN 0.253 nan 8.270 nan 0.000 0.457 115 V N 1.448 121.344 119.914 -0.030 0.000 2.334 115 V HA 0.151 4.271 4.120 -0.000 0.000 0.281 115 V C 0.165 176.226 176.094 -0.056 0.000 1.016 115 V CA -0.309 61.965 62.300 -0.043 0.000 0.832 115 V CB 1.671 33.452 31.823 -0.070 0.000 0.999 115 V HN 0.102 nan 8.190 nan 0.000 0.439 116 T N 3.639 118.171 114.554 -0.036 0.000 2.824 116 T HA 0.177 4.527 4.350 -0.000 0.000 0.277 116 T C 1.309 175.984 174.700 -0.042 0.000 0.975 116 T CA -0.485 61.593 62.100 -0.037 0.000 0.966 116 T CB 0.633 69.489 68.868 -0.020 0.000 1.054 116 T HN 0.647 nan 8.240 nan 0.000 0.533 117 N N 0.737 119.414 118.700 -0.039 0.000 2.244 117 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 117 N C 1.929 177.425 175.510 -0.024 0.000 1.016 117 N CA 0.778 53.807 53.050 -0.035 0.000 0.866 117 N CB -0.150 38.319 38.487 -0.031 0.000 0.980 117 N HN 0.422 nan 8.380 nan 0.000 0.430 118 Q N 0.879 120.668 119.800 -0.019 0.000 2.135 118 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 118 Q C 0.584 176.577 176.000 -0.011 0.000 0.981 118 Q CA 1.036 56.832 55.803 -0.012 0.000 0.856 118 Q CB -0.420 28.313 28.738 -0.008 0.000 0.902 118 Q HN 0.640 nan 8.270 nan 0.000 0.425 119 N N -0.267 118.425 118.700 -0.014 0.000 2.401 119 N HA 0.075 4.815 4.740 -0.000 0.000 0.264 119 N C -0.626 174.874 175.510 -0.017 0.000 1.238 119 N CA -0.225 52.819 53.050 -0.011 0.000 0.889 119 N CB 0.029 38.513 38.487 -0.005 0.000 1.196 119 N HN 0.007 nan 8.380 nan 0.000 0.511 120 L N 2.016 123.225 121.223 -0.023 0.000 2.290 120 L HA 0.382 4.722 4.340 -0.000 0.000 0.284 120 L C 0.034 176.892 176.870 -0.019 0.000 1.078 120 L CA -0.103 54.719 54.840 -0.030 0.000 0.815 120 L CB 1.120 43.154 42.059 -0.041 0.000 1.162 120 L HN 0.320 nan 8.230 nan 0.000 0.435 121 S N 4.711 120.401 115.700 -0.017 0.000 2.269 121 S HA 0.456 4.926 4.470 -0.000 0.000 0.194 121 S C -1.954 172.642 174.600 -0.007 0.000 1.547 121 S CA -1.169 57.026 58.200 -0.008 0.000 1.186 121 S CB 0.845 64.044 63.200 -0.001 0.000 1.069 121 S HN 0.528 nan 8.310 nan 0.000 0.473 122 P HA -0.255 nan 4.420 nan 0.000 0.222 122 P C 1.563 178.870 177.300 0.012 0.000 1.155 122 P CA 1.355 64.453 63.100 -0.004 0.000 0.890 122 P CB -0.051 31.650 31.700 0.002 0.000 0.790 123 V N -0.633 119.286 119.914 0.009 0.000 2.261 123 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 123 V C 2.151 178.255 176.094 0.017 0.000 1.047 123 V CA 2.276 64.580 62.300 0.007 0.000 1.015 123 V CB -1.333 30.482 31.823 -0.013 0.000 0.642 123 V HN 0.135 nan 8.190 nan 0.000 0.446 124 E N 0.075 120.288 120.200 0.020 0.000 2.140 124 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 124 E C 1.706 178.372 176.600 0.110 0.000 0.973 124 E CA 0.739 57.174 56.400 0.058 0.000 0.829 124 E CB -0.349 29.371 29.700 0.034 0.000 0.781 124 E HN 0.519 nan 8.360 nan 0.000 0.466 125 D N 0.177 120.605 120.400 0.048 0.000 2.392 125 D HA -0.072 4.568 4.640 -0.000 0.000 0.228 125 D C 0.995 177.265 176.300 -0.049 0.000 1.003 125 D CA 1.312 55.315 54.000 0.004 0.000 0.917 125 D CB -0.119 40.654 40.800 -0.045 0.000 0.890 125 D HN 0.319 nan 8.370 nan 0.000 0.532 126 T N -3.682 110.906 114.554 0.057 0.000 3.200 126 T HA 0.003 4.353 4.350 -0.000 0.000 0.284 126 T C 0.325 175.271 174.700 0.410 0.000 1.009 126 T CA -0.531 61.629 62.100 0.100 0.000 0.907 126 T CB -0.512 68.391 68.868 0.059 0.000 1.120 126 T HN 0.188 nan 8.240 nan 0.000 0.534 127 H N 1.754 120.979 119.070 0.258 0.000 3.067 127 H HA 0.251 4.806 4.556 -0.000 0.000 0.265 127 H C 0.989 176.474 175.328 0.261 0.000 1.234 127 H CA -0.735 55.439 56.048 0.210 0.000 1.452 127 H CB 0.695 30.534 29.762 0.128 0.000 1.527 127 H HN 0.135 nan 8.280 nan 0.000 0.486 128 L N 5.143 126.387 121.223 0.035 0.000 1.961 128 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 128 L C 2.005 178.699 176.870 -0.292 0.000 1.072 128 L CA 1.571 56.236 54.840 -0.292 0.000 0.749 128 L CB -0.708 41.165 42.059 -0.310 0.000 0.889 128 L HN 0.672 nan 8.230 nan 0.000 0.432 129 L N -0.060 120.915 121.223 -0.413 0.000 2.051 129 L HA -0.307 4.033 4.340 -0.000 0.000 0.214 129 L C 2.514 179.160 176.870 -0.374 0.000 1.076 129 L CA 1.989 56.569 54.840 -0.434 0.000 0.758 129 L CB -0.849 40.981 42.059 -0.381 0.000 0.890 129 L HN 0.511 nan 8.230 nan 0.000 0.433 130 N N -0.995 117.398 118.700 -0.511 0.000 2.244 130 N HA -0.249 4.491 4.740 -0.000 0.000 0.183 130 N C 2.009 177.506 175.510 -0.021 0.000 1.016 130 N CA 1.177 54.158 53.050 -0.114 0.000 0.866 130 N CB 0.070 38.706 38.487 0.249 0.000 0.980 130 N HN 0.375 nan 8.380 nan 0.000 0.430 131 Y N 1.645 121.870 120.300 -0.124 0.000 2.184 131 Y HA -0.024 4.526 4.550 -0.000 0.000 0.290 131 Y C 2.167 177.984 175.900 -0.138 0.000 1.129 131 Y CA 1.208 59.257 58.100 -0.086 0.000 1.144 131 Y CB -0.534 37.923 38.460 -0.005 0.000 0.995 131 Y HN -0.030 nan 8.280 nan 0.000 0.513 132 L N -0.030 121.004 121.223 -0.315 0.000 2.141 132 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 132 L C 2.706 179.483 176.870 -0.155 0.000 1.094 132 L CA 1.462 56.085 54.840 -0.361 0.000 0.763 132 L CB -0.449 41.400 42.059 -0.351 0.000 0.908 132 L HN 0.166 nan 8.230 nan 0.000 0.437 133 R N -0.634 119.793 120.500 -0.122 0.000 2.189 133 R HA -0.047 4.293 4.340 -0.000 0.000 0.203 133 R C 1.979 178.356 176.300 0.128 0.000 1.012 133 R CA 1.508 57.603 56.100 -0.009 0.000 1.015 133 R CB 0.284 30.547 30.300 -0.062 0.000 0.938 133 R HN 0.423 nan 8.270 nan 0.000 0.472 134 T N -4.244 110.296 114.554 -0.025 0.000 2.975 134 T HA 0.081 4.431 4.350 -0.000 0.000 0.261 134 T C 0.372 174.746 174.700 -0.544 0.000 0.984 134 T CA 0.218 62.258 62.100 -0.100 0.000 0.911 134 T CB 0.219 69.061 68.868 -0.043 0.000 1.127 134 T HN 0.218 nan 8.240 nan 0.000 0.514 135 N N 1.539 119.781 118.700 -0.763 0.000 2.776 135 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 135 N C -0.092 175.222 175.510 -0.327 0.000 1.112 135 N CA 0.785 53.298 53.050 -0.896 0.000 0.733 135 N CB -1.746 35.769 38.487 -1.620 0.000 1.097 135 N HN 0.889 nan 8.380 nan 0.000 0.558 136 S N -1.024 114.600 115.700 -0.127 0.000 2.579 136 S HA 0.466 4.936 4.470 -0.000 0.000 0.275 136 S C -2.257 172.408 174.600 0.109 0.000 1.345 136 S CA -1.015 57.189 58.200 0.007 0.000 1.031 136 S CB 0.981 64.213 63.200 0.053 0.000 0.892 136 S HN 0.125 nan 8.310 nan 0.000 0.529 137 P HA 0.173 nan 4.420 nan 0.000 0.264 137 P C -0.172 177.180 177.300 0.087 0.000 1.183 137 P CA 0.149 63.300 63.100 0.084 0.000 0.763 137 P CB 0.631 32.359 31.700 0.047 0.000 0.807 138 S N 2.045 117.769 115.700 0.040 0.000 2.843 138 S HA 0.453 4.923 4.470 -0.000 0.000 0.301 138 S C 0.607 175.062 174.600 -0.241 0.000 1.206 138 S CA -0.696 57.457 58.200 -0.079 0.000 0.875 138 S CB 0.350 63.548 63.200 -0.002 0.000 1.248 138 S HN 0.342 nan 8.310 nan 0.000 0.555 139 I N -1.404 118.849 120.570 -0.528 0.000 3.883 139 I HA 0.494 4.664 4.170 -0.000 0.000 0.326 139 I C -0.853 174.904 176.117 -0.600 0.000 1.283 139 I CA -0.408 60.577 61.300 -0.525 0.000 1.161 139 I CB -0.321 37.331 38.000 -0.580 0.000 1.012 139 I HN 0.248 nan 8.210 nan 0.000 0.421 140 F N 1.441 121.172 119.950 -0.366 0.000 2.379 140 F HA 0.596 5.123 4.527 -0.000 0.000 0.332 140 F C 0.217 175.818 175.800 -0.332 0.000 1.096 140 F CA -0.891 56.837 58.000 -0.453 0.000 1.105 140 F CB 1.297 39.751 39.000 -0.910 0.000 1.189 140 F HN -0.325 nan 8.300 nan 0.000 0.515 141 V N 1.886 121.850 119.914 0.083 0.000 2.577 141 V HA 0.371 4.491 4.120 -0.000 0.000 0.303 141 V C -0.458 175.736 176.094 0.166 0.000 1.042 141 V CA -0.740 61.619 62.300 0.099 0.000 0.872 141 V CB 1.859 33.725 31.823 0.071 0.000 0.998 141 V HN 0.818 nan 8.190 nan 0.000 0.423 142 S N 3.067 118.851 115.700 0.140 0.000 2.585 142 S HA 0.832 5.302 4.470 -0.000 0.000 0.277 142 S C 0.126 174.728 174.600 0.004 0.000 1.241 142 S CA -0.464 57.798 58.200 0.104 0.000 1.041 142 S CB 1.675 64.925 63.200 0.084 0.000 0.987 142 S HN 1.014 nan 8.310 nan 0.000 0.512 143 T N -1.093 113.479 114.554 0.030 0.000 2.843 143 T HA 0.686 5.036 4.350 -0.000 0.000 0.302 143 T C -0.760 173.925 174.700 -0.024 0.000 1.232 143 T CA -0.744 61.359 62.100 0.006 0.000 1.009 143 T CB 1.788 70.727 68.868 0.119 0.000 1.254 143 T HN 0.430 nan 8.240 nan 0.000 0.504 144 T N 0.432 114.977 114.554 -0.015 0.000 2.861 144 T HA 0.524 4.874 4.350 -0.000 0.000 0.287 144 T C -0.221 174.493 174.700 0.023 0.000 1.003 144 T CA -0.755 61.337 62.100 -0.014 0.000 0.977 144 T CB 0.995 69.881 68.868 0.030 0.000 0.996 144 T HN 0.707 nan 8.240 nan 0.000 0.448 145 R N 1.847 122.363 120.500 0.027 0.000 2.698 145 R HA 0.414 4.754 4.340 -0.000 0.000 0.266 145 R C 0.333 176.652 176.300 0.032 0.000 1.026 145 R CA -0.182 55.940 56.100 0.038 0.000 1.102 145 R CB 0.318 30.645 30.300 0.044 0.000 0.978 145 R HN 0.693 nan 8.270 nan 0.000 0.436 146 A N 3.463 126.294 122.820 0.020 0.000 2.354 146 A HA 0.291 4.610 4.320 -0.000 0.000 0.269 146 A C -0.121 177.387 177.584 -0.127 0.000 1.109 146 A CA -0.425 51.575 52.037 -0.061 0.000 0.800 146 A CB 0.542 19.528 19.000 -0.023 0.000 1.045 146 A HN 0.673 nan 8.150 nan 0.000 0.489 147 R N 0.648 120.975 120.500 -0.289 0.000 2.407 147 R HA 0.576 4.916 4.340 -0.000 0.000 0.303 147 R C -1.686 174.286 176.300 -0.548 0.000 0.981 147 R CA -0.178 55.773 56.100 -0.249 0.000 0.905 147 R CB 1.264 31.517 30.300 -0.077 0.000 1.099 147 R HN 0.739 nan 8.270 nan 0.000 0.459 148 Y N 0.694 121.025 120.300 0.052 0.000 2.553 148 Y HA 0.209 4.759 4.550 -0.000 0.000 0.347 148 Y C 0.284 176.210 175.900 0.043 0.000 1.019 148 Y CA -1.285 56.845 58.100 0.050 0.000 1.032 148 Y CB 1.394 39.883 38.460 0.050 0.000 1.284 148 Y HN 0.660 nan 8.280 nan 0.000 0.466 149 N N 0.018 118.837 118.700 0.198 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 0.118 0.000 1.275 149 N CA -0.555 52.569 53.050 0.124 0.000 0.964 149 N CB 0.162 38.705 38.487 0.093 0.000 1.167 149 N HN 0.620 nan 8.380 nan 0.000 0.568 150 N N -0.961 117.787 118.700 0.080 0.000 2.551 150 N HA 0.041 4.781 4.740 -0.000 0.000 0.199 150 N C 0.449 175.993 175.510 0.056 0.000 1.277 150 N CA 0.359 53.447 53.050 0.062 0.000 0.870 150 N CB -0.145 38.370 38.487 0.047 0.000 1.028 150 N HN 0.518 nan 8.380 nan 0.000 0.452 151 L N -1.615 119.649 121.223 0.069 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 0.059 0.000 1.133 151 L CA 0.207 55.081 54.840 0.058 0.000 0.935 151 L CB 0.320 42.415 42.059 0.059 0.000 1.266 151 L HN 0.335 nan 8.230 nan 0.000 0.535 152 G N 1.159 110.007 108.800 0.080 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 0.022 175.017 174.900 0.159 0.000 0.984 152 G CA -0.272 44.854 45.100 0.044 0.000 0.660 152 G HN 0.171 nan 8.290 nan 0.000 0.525 153 L N 0.856 122.212 121.223 0.221 0.000 2.292 153 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 153 L C 0.827 177.895 176.870 0.329 0.000 1.065 153 L CA -0.783 54.205 54.840 0.247 0.000 0.806 153 L CB 1.414 43.558 42.059 0.142 0.000 1.175 153 L HN 0.362 nan 8.230 nan 0.000 0.431 154 E N 4.522 124.901 120.200 0.298 0.000 2.376 154 E HA 0.300 4.650 4.350 -0.000 0.000 0.266 154 E C -0.686 175.888 176.600 -0.043 0.000 1.009 154 E CA -0.304 56.065 56.400 -0.052 0.000 0.902 154 E CB 0.755 30.402 29.700 -0.088 0.000 0.972 154 E HN 0.502 nan 8.360 nan 0.000 0.439 155 I N 0.267 120.765 120.570 -0.120 0.000 3.067 155 I HA 0.464 4.634 4.170 -0.000 0.000 0.312 155 I C -0.251 175.842 176.117 -0.040 0.000 1.073 155 I CA -1.213 60.066 61.300 -0.036 0.000 1.016 155 I CB 1.802 39.799 38.000 -0.006 0.000 1.227 155 I HN 0.271 nan 8.210 nan 0.000 0.456 156 T N 4.118 118.676 114.554 0.007 0.000 2.905 156 T HA 0.176 4.526 4.350 -0.000 0.000 0.299 156 T C -2.188 172.538 174.700 0.043 0.000 1.024 156 T CA -0.132 61.988 62.100 0.034 0.000 1.151 156 T CB -0.238 68.646 68.868 0.027 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 -0.744 176.698 177.300 0.237 0.000 1.292 157 P CA -1.223 61.975 63.100 0.164 0.000 0.842 157 P CB 0.792 32.612 31.700 0.200 0.000 1.207 158 W N 1.425 122.781 121.300 0.093 0.000 2.347 158 W HA 0.142 4.802 4.660 -0.000 0.000 0.333 158 W C -0.848 175.704 176.519 0.055 0.000 1.383 158 W CA 1.355 58.723 57.345 0.039 0.000 1.283 158 W CB -0.083 29.394 29.460 0.028 0.000 1.253 158 W HN 0.169 nan 8.180 nan 0.000 0.563 159 T N 8.618 122.782 114.554 -0.649 0.000 2.861 159 T HA 0.318 4.668 4.350 -0.000 0.000 0.287 159 T C -2.511 171.354 174.700 -1.392 0.000 1.003 159 T CA -1.439 60.106 62.100 -0.925 0.000 0.977 159 T CB 1.671 70.166 68.868 -0.622 0.000 0.996 159 T HN 0.120 nan 8.240 nan 0.000 0.448 160 P HA 0.155 nan 4.420 nan 0.000 0.267 160 P C 0.376 177.268 177.300 -0.680 0.000 1.200 160 P CA -0.010 62.515 63.100 -0.959 0.000 0.772 160 P CB 0.453 31.799 31.700 -0.591 0.000 0.855 161 H N 0.027 118.832 119.070 -0.440 0.000 2.462 161 H HA -0.080 4.476 4.556 -0.000 0.000 0.292 161 H C 1.690 176.883 175.328 -0.225 0.000 1.049 161 H CA 1.309 57.169 56.048 -0.313 0.000 1.334 161 H CB 0.081 29.709 29.762 -0.222 0.000 1.404 161 H HN 0.433 nan 8.280 nan 0.000 0.544 162 S N 0.392 116.056 115.700 -0.060 0.000 2.603 162 S HA 0.134 4.603 4.470 -0.000 0.000 0.220 162 S C 2.195 176.728 174.600 -0.112 0.000 0.967 162 S CA 0.224 58.398 58.200 -0.043 0.000 0.920 162 S CB 0.127 63.347 63.200 0.033 0.000 0.773 162 S HN 0.442 nan 8.310 nan 0.000 0.529 163 A N 3.260 125.933 122.820 -0.244 0.000 1.971 163 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 163 A C 1.829 179.297 177.584 -0.194 0.000 1.182 163 A CA 2.083 53.927 52.037 -0.322 0.000 0.649 163 A CB -1.148 17.483 19.000 -0.615 0.000 0.818 163 A HN 0.737 nan 8.150 nan 0.000 0.458 164 N N -0.036 118.578 118.700 -0.144 0.000 2.461 164 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 164 N C -0.685 174.804 175.510 -0.035 0.000 1.134 164 N CA 0.237 53.242 53.050 -0.076 0.000 0.878 164 N CB -0.024 38.422 38.487 -0.068 0.000 0.972 164 N HN 0.637 nan 8.380 nan 0.000 0.456 165 N N 1.290 119.967 118.700 -0.038 0.000 2.417 165 N HA 0.284 5.024 4.740 -0.000 0.000 0.274 165 N C -0.623 174.877 175.510 -0.018 0.000 0.987 165 N CA -0.748 52.288 53.050 -0.024 0.000 0.912 165 N CB 0.875 39.345 38.487 -0.028 0.000 1.177 165 N HN 0.009 nan 8.380 nan 0.000 0.490 166 N N 0.426 119.113 118.700 -0.023 0.000 2.615 166 N HA -0.265 4.475 4.740 -0.000 0.000 0.167 166 N C -0.669 174.803 175.510 -0.064 0.000 0.858 166 N CA 0.668 53.684 53.050 -0.055 0.000 0.890 166 N CB -0.357 38.094 38.487 -0.059 0.000 0.837 166 N HN 0.388 nan 8.380 nan 0.000 0.671 167 I N 1.383 121.880 120.570 -0.120 0.000 2.312 167 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 167 I C 0.426 176.532 176.117 -0.019 0.000 1.031 167 I CA -0.022 61.193 61.300 -0.141 0.000 1.293 167 I CB 0.509 38.366 38.000 -0.238 0.000 1.403 167 I HN 0.327 nan 8.210 nan 0.000 0.484 168 I N 6.122 126.696 120.570 0.008 0.000 2.769 168 I HA 0.457 4.626 4.170 -0.000 0.000 0.298 168 I C -1.443 174.736 176.117 0.104 0.000 1.128 168 I CA -0.607 60.794 61.300 0.168 0.000 1.031 168 I CB 2.214 40.363 38.000 0.247 0.000 1.235 168 I HN 0.337 nan 8.210 nan 0.000 0.423 169 Y N 4.606 125.113 120.300 0.344 0.000 2.468 169 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 169 Y C -0.108 175.858 175.900 0.109 0.000 1.021 169 Y CA -0.673 57.523 58.100 0.159 0.000 1.079 169 Y CB 1.632 39.991 38.460 -0.168 0.000 1.226 169 Y HN 0.372 nan 8.280 nan 0.000 0.460 170 R N 3.027 123.545 120.500 0.030 0.000 2.396 170 R HA 0.337 4.677 4.340 -0.000 0.000 0.292 170 R C -1.718 174.373 176.300 -0.348 0.000 1.240 170 R CA -0.475 55.403 56.100 -0.370 0.000 1.270 170 R CB 0.012 30.023 30.300 -0.481 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 -0.111 0.000 1.178 171 Y CA 0.115 58.209 58.100 -0.009 0.000 1.331 171 Y CB 0.805 39.399 38.460 0.223 0.000 1.253 171 Y HN 0.444 nan 8.280 nan 0.000 0.529 172 E N 3.806 124.046 120.200 0.067 0.000 2.151 172 E HA 0.548 4.898 4.350 -0.000 0.000 0.275 172 E C -1.566 175.020 176.600 -0.023 0.000 0.936 172 E CA -0.456 55.900 56.400 -0.074 0.000 0.777 172 E CB 0.676 30.319 29.700 -0.095 0.000 1.108 172 E HN 0.598 nan 8.360 nan 0.000 0.401 173 I N 4.005 124.480 120.570 -0.159 0.000 2.608 173 I HA 0.400 4.569 4.170 -0.000 0.000 0.295 173 I C -1.167 174.765 176.117 -0.309 0.000 1.049 173 I CA -0.725 60.538 61.300 -0.060 0.000 1.063 173 I CB 1.610 39.605 38.000 -0.008 0.000 1.248 173 I HN 0.487 nan 8.210 nan 0.000 0.424 174 F N 4.428 124.546 119.950 0.281 0.000 2.659 174 F HA 0.765 5.292 4.527 -0.000 0.000 0.342 174 F C 0.045 176.033 175.800 0.314 0.000 1.168 174 F CA -0.382 57.805 58.000 0.312 0.000 1.003 174 F CB 1.759 41.013 39.000 0.423 0.000 1.267 174 F HN 0.463 nan 8.300 nan 0.000 0.463 175 A N 3.998 126.960 122.820 0.238 0.000 2.566 175 A HA 0.957 5.276 4.320 -0.000 0.000 0.292 175 A C -3.050 174.520 177.584 -0.023 0.000 1.112 175 A CA -1.811 50.146 52.037 -0.133 0.000 0.707 175 A CB 2.189 20.825 19.000 -0.607 0.000 1.302 175 A HN 0.264 nan 8.150 nan 0.000 0.409 176 P HA 0.481 nan 4.420 nan 0.000 0.284 176 P C 0.738 178.091 177.300 0.090 0.000 1.253 176 P CA 1.430 64.522 63.100 -0.014 0.000 0.800 176 P CB 1.211 32.879 31.700 -0.054 0.000 0.961 177 G N 1.634 110.496 108.800 0.103 0.000 2.539 177 G HA2 0.255 4.215 3.960 -0.000 0.000 0.256 177 G HA3 0.255 4.215 3.960 -0.000 0.000 0.256 177 G C 0.025 174.913 174.900 -0.019 0.000 1.233 177 G CA 0.441 45.596 45.100 0.091 0.000 0.936 177 G HN 1.280 nan 8.290 nan 0.000 0.571 178 G N -2.128 106.535 108.800 -0.228 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 -0.289 0.000 1.179 178 G CA 0.009 44.630 45.100 -0.797 0.000 0.765 178 G HN 1.573 nan 8.290 nan 0.000 0.649 179 I N 1.250 121.670 120.570 -0.250 0.000 2.395 179 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 179 I C 0.229 176.295 176.117 -0.086 0.000 1.023 179 I CA -0.442 60.818 61.300 -0.068 0.000 1.350 179 I CB 1.492 39.482 38.000 -0.017 0.000 1.409 179 I HN 0.479 nan 8.210 nan 0.000 0.507 180 D N 7.282 127.665 120.400 -0.028 0.000 2.453 180 D HA 0.100 4.740 4.640 -0.000 0.000 0.223 180 D C 1.155 177.451 176.300 -0.007 0.000 1.183 180 D CA -0.170 53.824 54.000 -0.010 0.000 0.933 180 D CB 0.690 41.507 40.800 0.029 0.000 1.038 180 D HN 0.301 nan 8.370 nan 0.000 0.513 181 I N 3.540 124.119 120.570 0.016 0.000 2.163 181 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 181 I C 2.098 178.284 176.117 0.115 0.000 1.085 181 I CA 0.974 62.344 61.300 0.117 0.000 1.347 181 I CB -1.218 36.835 38.000 0.087 0.000 1.044 181 I HN 0.453 nan 8.210 nan 0.000 0.408 182 N N 1.565 120.291 118.700 0.044 0.000 2.104 182 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 182 N C 1.687 177.192 175.510 -0.007 0.000 1.024 182 N CA 2.047 55.115 53.050 0.029 0.000 0.853 182 N CB -0.104 38.392 38.487 0.015 0.000 1.008 182 N HN 0.317 nan 8.380 nan 0.000 0.424 183 A N -1.163 121.637 122.820 -0.033 0.000 2.072 183 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 183 A C 2.160 179.592 177.584 -0.253 0.000 1.156 183 A CA 1.105 53.086 52.037 -0.092 0.000 0.701 183 A CB -0.258 18.752 19.000 0.016 0.000 0.816 183 A HN 0.363 nan 8.150 nan 0.000 0.458 184 S N -1.006 114.524 115.700 -0.284 0.000 2.439 184 S HA 0.320 4.790 4.470 -0.000 0.000 0.224 184 S C 0.161 174.265 174.600 -0.826 0.000 1.029 184 S CA 0.315 58.143 58.200 -0.620 0.000 0.946 184 S CB -0.141 62.590 63.200 -0.781 0.000 0.797 184 S HN 0.457 nan 8.310 nan 0.000 0.504 195 Q N -0.019 119.762 119.800 -0.032 0.000 2.425 195 Q HA 0.096 4.436 4.340 -0.000 0.000 0.204 195 Q C -0.275 175.714 176.000 -0.018 0.000 0.933 195 Q CA 0.639 56.433 55.803 -0.014 0.000 0.939 195 Q CB -0.003 28.742 28.738 0.010 0.000 1.044 195 Q HN 0.549 nan 8.270 nan 0.000 0.513 196 D N 0.597 120.975 120.400 -0.035 0.000 2.328 196 D HA -0.001 4.639 4.640 -0.000 0.000 0.221 196 D C 0.048 176.309 176.300 -0.065 0.000 1.072 196 D CA 0.155 54.142 54.000 -0.021 0.000 0.850 196 D CB 0.261 41.078 40.800 0.029 0.000 0.922 196 D HN 0.237 nan 8.370 nan 0.000 0.516 197 E N 0.578 120.711 120.200 -0.112 0.000 2.343 197 E HA 0.219 4.569 4.350 -0.000 0.000 0.269 197 E C -0.669 175.891 176.600 -0.067 0.000 1.047 197 E CA -0.424 55.901 56.400 -0.125 0.000 0.874 197 E CB 0.701 30.291 29.700 -0.184 0.000 1.033 197 E HN -0.141 nan 8.360 nan 0.000 0.409 198 I N 3.804 124.342 120.570 -0.054 0.000 2.439 198 I HA 0.177 4.347 4.170 -0.000 0.000 0.285 198 I C -0.477 175.558 176.117 -0.137 0.000 1.021 198 I CA -0.536 60.701 61.300 -0.105 0.000 1.091 198 I CB 1.281 39.246 38.000 -0.059 0.000 1.242 198 I HN 0.464 nan 8.210 nan 0.000 0.439 199 T N 6.526 120.958 114.554 -0.203 0.000 2.837 199 T HA 0.574 4.924 4.350 -0.000 0.000 0.285 199 T C -0.423 174.115 174.700 -0.269 0.000 0.984 199 T CA -0.180 61.856 62.100 -0.106 0.000 1.049 199 T CB 0.741 69.576 68.868 -0.057 0.000 0.947 199 T HN 0.113 nan 8.240 nan 0.000 0.472 200 F N 3.865 123.851 119.950 0.061 0.000 2.382 200 F HA 0.368 4.895 4.527 -0.000 0.000 0.361 200 F C -2.277 173.544 175.800 0.033 0.000 1.109 200 F CA -2.650 55.364 58.000 0.023 0.000 1.031 200 F CB 1.465 40.444 39.000 -0.034 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 0.741 177.977 177.300 -0.107 0.000 1.226 201 P CA 0.589 63.681 63.100 -0.014 0.000 0.765 201 P CB 0.989 32.670 31.700 -0.032 0.000 0.835 202 G N 2.399 111.107 108.800 -0.153 0.000 2.176 202 G HA2 0.022 3.982 3.960 -0.000 0.000 0.253 202 G HA3 0.022 3.982 3.960 -0.000 0.000 0.253 202 G C 0.583 175.455 174.900 -0.047 0.000 0.979 202 G CA 0.234 45.265 45.100 -0.114 0.000 0.641 202 G HN 0.981 nan 8.290 nan 0.000 0.530 203 G N -1.002 107.801 108.800 0.004 0.000 2.642 203 G HA2 0.119 4.079 3.960 -0.000 0.000 0.231 203 G HA3 0.119 4.079 3.960 -0.000 0.000 0.231 203 G C -0.297 174.600 174.900 -0.004 0.000 1.338 203 G CA 0.119 45.243 45.100 0.040 0.000 0.883 203 G HN 1.438 nan 8.290 nan 0.000 0.570 204 I N 0.212 120.782 120.570 0.000 0.000 2.686 204 I HA 0.487 4.657 4.170 -0.000 0.000 0.295 204 I C 0.562 176.719 176.117 0.067 0.000 1.114 204 I CA -0.866 60.397 61.300 -0.062 0.000 1.038 204 I CB 2.178 40.093 38.000 -0.141 0.000 1.238 204 I HN 0.572 nan 8.210 nan 0.000 0.420 205 R N 4.816 125.444 120.500 0.214 0.000 2.490 205 R HA 0.267 4.607 4.340 -0.000 0.000 0.278 205 R C -1.696 174.673 176.300 0.114 0.000 1.069 205 R CA -1.477 54.728 56.100 0.175 0.000 1.080 205 R CB 0.419 30.844 30.300 0.209 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 0.634 177.873 177.300 -0.101 0.000 1.150 206 P CA 1.432 64.466 63.100 -0.110 0.000 0.843 206 P CB -0.005 31.616 31.700 -0.132 0.000 0.787 207 E N -1.114 118.960 120.200 -0.211 0.000 2.396 207 E HA -0.172 4.178 4.350 -0.000 0.000 0.200 207 E C 0.740 177.085 176.600 -0.425 0.000 1.023 207 E CA 0.894 57.068 56.400 -0.378 0.000 0.857 207 E CB -1.000 28.346 29.700 -0.590 0.000 0.775 207 E HN 0.264 nan 8.360 nan 0.000 0.525 208 F N 0.820 120.810 119.950 0.067 0.000 2.695 208 F HA 0.342 4.869 4.527 -0.000 0.000 0.303 208 F C 0.687 176.718 175.800 0.385 0.000 1.091 208 F CA -0.336 57.790 58.000 0.209 0.000 1.300 208 F CB 0.474 39.513 39.000 0.065 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 0.375 0.000 2.291 209 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 209 I C 1.426 177.583 176.117 0.067 0.000 1.050 209 I CA -0.211 61.234 61.300 0.243 0.000 1.245 209 I CB 1.296 39.402 38.000 0.176 0.000 1.405 209 I HN 0.029 nan 8.210 nan 0.000 0.478 210 R N 4.122 124.511 120.500 -0.186 0.000 2.062 210 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 210 R C 0.653 176.771 176.300 -0.303 0.000 1.128 210 R CA 1.350 57.034 56.100 -0.694 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 -2.526 113.164 115.700 -0.017 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 0.272 0.000 1.186 211 S CA -0.676 57.644 58.200 0.199 0.000 0.836 211 S CB 2.091 65.362 63.200 0.117 0.000 1.186 211 S HN 0.046 nan 8.310 nan 0.000 0.499 212 T N 0.339 115.036 114.554 0.239 0.000 2.957 212 T HA 0.532 4.882 4.350 -0.000 0.000 0.336 212 T C -2.362 172.479 174.700 0.235 0.000 1.462 212 T CA -0.450 61.621 62.100 -0.048 0.000 1.073 212 T CB 0.805 69.259 68.868 -0.690 0.000 1.319 212 T HN 0.521 nan 8.240 nan 0.000 0.485 213 Y N 2.292 122.555 120.300 -0.060 0.000 2.320 213 Y HA 0.477 5.027 4.550 -0.000 0.000 0.334 213 Y C 0.654 176.480 175.900 -0.124 0.000 1.055 213 Y CA -1.626 56.395 58.100 -0.131 0.000 1.143 213 Y CB 1.228 39.516 38.460 -0.287 0.000 1.193 213 Y HN 0.659 nan 8.280 nan 0.000 0.477 214 E N 3.731 123.944 120.200 0.023 0.000 2.081 214 E HA 0.284 4.634 4.350 -0.000 0.000 0.281 214 E C -1.713 174.759 176.600 -0.214 0.000 0.986 214 E CA -0.346 55.986 56.400 -0.114 0.000 0.796 214 E CB 0.456 30.270 29.700 0.190 0.000 1.085 214 E HN 0.516 nan 8.360 nan 0.000 0.398 215 Y N 2.462 122.735 120.300 -0.044 0.000 2.361 215 Y HA 0.301 4.851 4.550 -0.000 0.000 0.332 215 Y C -0.021 176.021 175.900 0.238 0.000 1.101 215 Y CA -0.471 57.682 58.100 0.089 0.000 1.137 215 Y CB 1.540 40.074 38.460 0.124 0.000 1.207 215 Y HN 0.497 nan 8.280 nan 0.000 0.463 216 H N 2.486 121.628 119.070 0.121 0.000 2.970 216 H HA 0.208 4.764 4.556 -0.000 0.000 0.315 216 H C -0.623 174.749 175.328 0.074 0.000 0.992 216 H CA -1.055 55.029 56.048 0.060 0.000 1.363 216 H CB 0.763 30.541 29.762 0.027 0.000 1.532 216 H HN 0.806 nan 8.280 nan 0.000 0.514 217 N N 2.186 120.966 118.700 0.134 0.000 2.738 217 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 217 N C 1.062 176.629 175.510 0.094 0.000 1.047 217 N CA 0.753 53.852 53.050 0.080 0.000 0.707 217 N CB -0.700 37.823 38.487 0.061 0.000 0.937 217 N HN 1.099 nan 8.380 nan 0.000 0.545 218 G N -1.105 107.768 108.800 0.122 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 -0.218 174.836 174.900 0.256 0.000 0.976 218 G CA 0.609 45.775 45.100 0.110 0.000 0.655 218 G HN 0.556 nan 8.290 nan 0.000 0.533 219 E N -0.297 120.081 120.200 0.297 0.000 2.176 219 E HA 0.546 4.896 4.350 -0.000 0.000 0.267 219 E C 0.545 177.223 176.600 0.130 0.000 0.893 219 E CA -0.955 55.575 56.400 0.217 0.000 0.761 219 E CB 1.432 31.192 29.700 0.100 0.000 1.133 219 E HN 0.336 nan 8.360 nan 0.000 0.409 220 I N 3.236 123.778 120.570 -0.045 0.000 2.683 220 I HA -0.104 4.066 4.170 -0.000 0.000 0.286 220 I C 0.810 176.758 176.117 -0.281 0.000 1.175 220 I CA 0.306 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 5.767 125.481 119.914 -0.333 0.000 3.359 221 V HA 0.223 4.343 4.120 -0.000 0.000 0.245 221 V C 0.542 176.462 176.094 -0.290 0.000 1.247 221 V CA 0.407 62.513 62.300 -0.323 0.000 1.145 221 V CB 0.370 31.863 31.823 -0.550 0.000 0.906 221 V HN 0.791 nan 8.190 nan 0.000 0.464 222 R N -0.621 119.707 120.500 -0.286 0.000 2.692 222 R HA 0.559 4.899 4.340 -0.000 0.000 0.269 222 R C -2.145 173.985 176.300 -0.283 0.000 1.030 222 R CA -0.609 55.299 56.100 -0.319 0.000 0.882 222 R CB 2.082 32.145 30.300 -0.395 0.000 1.250 222 R HN 0.131 nan 8.270 nan 0.000 0.465 223 I N 2.569 122.949 120.570 -0.316 0.000 2.439 223 I HA 0.328 4.498 4.170 -0.000 0.000 0.283 223 I C -1.112 174.949 176.117 -0.093 0.000 1.023 223 I CA -0.573 60.663 61.300 -0.105 0.000 1.100 223 I CB 1.320 39.261 38.000 -0.098 0.000 1.238 223 I HN 0.492 nan 8.210 nan 0.000 0.445 224 W N 6.979 128.354 121.300 0.124 0.000 2.381 224 W HA 0.551 5.211 4.660 -0.000 0.000 0.329 224 W C -0.189 176.456 176.519 0.210 0.000 1.157 224 W CA -0.412 57.047 57.345 0.190 0.000 1.240 224 W CB 1.015 30.588 29.460 0.188 0.000 1.199 224 W HN 0.094 nan 8.180 nan 0.000 0.579 225 I N 3.022 123.786 120.570 0.322 0.000 2.509 225 I HA 0.132 4.302 4.170 -0.000 0.000 0.293 225 I C -0.508 175.403 176.117 -0.343 0.000 1.020 225 I CA -1.050 60.175 61.300 -0.125 0.000 1.088 225 I CB 1.628 39.336 38.000 -0.486 0.000 1.267 225 I HN 0.373 nan 8.210 nan 0.000 0.430 226 N N 8.695 127.051 118.700 -0.572 0.000 2.500 226 N HA 0.275 5.015 4.740 -0.000 0.000 0.236 226 N C -1.608 173.712 175.510 -0.316 0.000 1.022 226 N CA -2.206 50.429 53.050 -0.692 0.000 0.935 226 N CB 1.258 39.093 38.487 -1.087 0.000 1.147 226 N HN 0.273 nan 8.380 nan 0.000 0.512 227 P HA -0.130 nan 4.420 nan 0.000 0.218 227 P C 0.057 177.392 177.300 0.058 0.000 1.148 227 P CA 1.208 64.304 63.100 -0.005 0.000 0.822 227 P CB 0.342 32.148 31.700 0.177 0.000 0.784 228 N N -0.820 117.901 118.700 0.035 0.000 2.449 228 N HA -0.021 4.719 4.740 -0.000 0.000 0.191 228 N C 0.433 175.924 175.510 -0.033 0.000 1.161 228 N CA -0.101 52.956 53.050 0.012 0.000 0.863 228 N CB -0.581 37.925 38.487 0.031 0.000 0.980 228 N HN 0.167 nan 8.380 nan 0.000 0.458 229 F N 1.769 121.619 119.950 -0.166 0.000 2.607 229 F HA -0.075 4.452 4.527 -0.000 0.000 0.374 229 F C 1.754 177.469 175.800 -0.141 0.000 1.104 229 F CA -0.653 57.247 58.000 -0.167 0.000 1.296 229 F CB 0.579 39.499 39.000 -0.132 0.000 1.085 229 F HN -0.131 nan 8.300 nan 0.000 0.584 230 I N 3.402 123.335 120.570 -1.062 0.000 2.229 230 I HA -0.325 3.845 4.170 -0.000 0.000 0.250 230 I C 0.807 176.552 176.117 -0.620 0.000 1.096 230 I CA 1.756 62.545 61.300 -0.852 0.000 1.358 230 I CB -0.608 36.852 38.000 -0.901 0.000 1.047 230 I HN 0.663 nan 8.210 nan 0.000 0.422 231 N N -0.297 117.952 118.700 -0.751 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 0.062 0.000 1.396 231 N CA -2.213 50.698 53.050 -0.231 0.000 0.823 231 N CB 0.769 39.162 38.487 -0.156 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 31.983 31.700 0.095 0.000 0.772 233 S N -0.324 115.425 115.700 0.082 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 2.055 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 -0.873 113.741 114.554 0.100 0.000 3.086 234 T HA 0.326 4.676 4.350 -0.000 0.000 0.250 234 T C 1.623 176.371 174.700 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 -0.112 4.228 4.340 -0.000 0.000 0.216 235 L C 2.668 179.615 176.870 0.127 0.000 1.111 235 L CA 1.210 56.118 54.840 0.115 0.000 0.773 235 L CB -0.743 41.438 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 1.229 176.786 175.510 0.079 0.000 1.029 236 N CA 1.326 54.434 53.050 0.096 0.000 0.848 236 N CB -0.063 38.468 38.487 0.072 0.000 1.007 236 N HN 0.243 nan 8.380 nan 0.000 0.423 237 D N -0.096 120.342 120.400 0.063 0.000 2.403 237 D HA -0.060 4.580 4.640 -0.000 0.000 0.227 237 D C -0.084 176.266 176.300 0.083 0.000 0.995 237 D CA 0.170 54.206 54.000 0.062 0.000 0.928 237 D CB -0.254 40.571 40.800 0.042 0.000 0.887 237 D HN 0.051 nan 8.370 nan 0.000 0.529 238 V N 2.585 122.551 119.914 0.087 0.000 2.416 238 V HA -0.060 4.060 4.120 -0.000 0.000 0.267 238 V C 1.051 177.225 176.094 0.132 0.000 1.007 238 V CA -0.111 62.257 62.300 0.113 0.000 1.102 238 V CB -0.569 31.319 31.823 0.108 0.000 1.035 238 V HN 0.178 nan 8.190 nan 0.000 0.473 239 S N 4.153 119.947 115.700 0.156 0.000 2.596 239 S HA 0.740 5.210 4.470 -0.000 0.000 0.260 239 S C 0.356 175.061 174.600 0.175 0.000 1.336 239 S CA 0.043 58.336 58.200 0.155 0.000 0.993 239 S CB 1.540 64.847 63.200 0.178 0.000 0.923 239 S HN 1.516 nan 8.310 nan 0.000 0.567 240 G N -0.228 108.633 108.800 0.102 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 -3.489 171.373 174.900 -0.064 0.000 1.481 240 G CA -1.105 43.982 45.100 -0.022 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 0.330 177.579 177.300 -0.086 0.000 1.215 241 P CA -0.157 62.884 63.100 -0.098 0.000 0.780 241 P CB 0.694 32.312 31.700 -0.137 0.000 0.898 242 S N 1.284 116.952 115.700 -0.053 0.000 2.601 242 S HA 0.231 4.701 4.470 -0.000 0.000 0.271 242 S C 0.446 175.012 174.600 -0.056 0.000 1.305 242 S CA -0.700 57.474 58.200 -0.044 0.000 1.022 242 S CB 0.238 63.423 63.200 -0.024 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 -0.053 0.000 2.818 243 N HA -0.135 4.605 4.740 -0.000 0.000 0.250 243 N C -1.123 174.339 175.510 -0.080 0.000 1.108 243 N CA 0.783 53.799 53.050 -0.056 0.000 0.745 243 N CB -1.220 37.240 38.487 -0.045 0.000 1.104 243 N HN 0.732 nan 8.380 nan 0.000 0.557 244 I N 1.145 121.654 120.570 -0.102 0.000 2.439 244 I HA 0.119 4.289 4.170 -0.000 0.000 0.283 244 I C 0.428 176.457 176.117 -0.146 0.000 1.023 244 I CA -0.757 60.457 61.300 -0.143 0.000 1.100 244 I CB 1.743 39.626 38.000 -0.195 0.000 1.238 244 I HN 0.018 nan 8.210 nan 0.000 0.445 245 S N 4.515 120.126 115.700 -0.147 0.000 2.885 245 S HA -0.098 4.372 4.470 -0.000 0.000 0.334 245 S C 0.095 174.586 174.600 -0.181 0.000 1.224 245 S CA -0.163 57.948 58.200 -0.149 0.000 1.080 245 S CB 0.146 63.248 63.200 -0.163 0.000 0.801 245 S HN 0.669 nan 8.310 nan 0.000 0.510 246 K N 3.824 124.158 120.400 -0.110 0.000 2.265 246 K HA 0.334 4.654 4.320 -0.000 0.000 0.242 246 K C -0.592 176.002 176.600 -0.010 0.000 1.137 246 K CA -0.491 55.758 56.287 -0.063 0.000 1.082 246 K CB 0.058 32.567 32.500 0.014 0.000 1.731 246 K HN 0.617 nan 8.250 nan 0.000 0.392 247 V N 3.127 122.943 119.914 -0.164 0.000 2.924 247 V HA 0.144 4.264 4.120 -0.000 0.000 0.305 247 V C 0.098 176.323 176.094 0.219 0.000 1.073 247 V CA -0.236 62.006 62.300 -0.096 0.000 1.098 247 V CB 0.421 31.916 31.823 -0.547 0.000 1.000 247 V HN 0.395 nan 8.190 nan 0.000 0.484 248 F N 2.393 122.432 119.950 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 0.512 0.000 1.122 248 F CA -1.093 57.091 58.000 0.306 0.000 1.056 248 F CB 0.937 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 6.547 128.114 121.300 0.445 0.000 2.158 249 W HA 0.345 5.005 4.660 -0.000 0.000 0.339 249 W C -0.642 176.124 176.519 0.411 0.000 1.294 249 W CA 0.343 57.998 57.345 0.518 0.000 1.231 249 W CB 0.255 30.063 29.460 0.580 0.000 1.143 249 W HN 0.642 nan 8.180 nan 0.000 0.571 250 H N 1.658 120.332 119.070 -0.660 0.000 2.974 250 H HA 0.322 4.878 4.556 -0.000 0.000 0.366 250 H C -0.851 173.598 175.328 -1.464 0.000 1.155 250 H CA -1.332 54.207 56.048 -0.849 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 -0.175 4.175 4.350 -0.000 0.000 0.268 251 E C -0.024 176.461 176.600 -0.192 0.000 1.000 251 E CA 0.683 56.746 56.400 -0.561 0.000 0.964 251 E CB 0.146 29.760 29.700 -0.144 0.000 0.955 251 E HN 0.786 nan 8.360 nan 0.000 0.459 252 N N 1.718 120.407 118.700 -0.020 0.000 2.681 252 N HA -0.269 4.471 4.740 -0.000 0.000 0.250 252 N C -0.524 175.009 175.510 0.038 0.000 1.133 252 N CA 0.975 54.051 53.050 0.044 0.000 0.732 252 N CB -1.251 37.262 38.487 0.044 0.000 1.107 252 N HN 0.573 nan 8.380 nan 0.000 0.559 253 H N 1.520 120.447 119.070 -0.238 0.000 3.115 253 H HA 0.001 4.557 4.556 -0.000 0.000 0.324 253 H C 1.628 176.951 175.328 -0.008 0.000 1.007 253 H CA 1.559 57.414 56.048 -0.321 0.000 1.385 253 H CB 0.908 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 3.133 118.984 115.700 0.251 0.000 2.383 254 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 254 S C 0.970 175.796 174.600 0.377 0.000 1.030 254 S CA 1.616 59.980 58.200 0.274 0.000 1.002 254 S CB 0.005 63.310 63.200 0.174 0.000 0.829 254 S HN 0.794 nan 8.310 nan 0.000 0.467 255 E N 0.343 120.915 120.200 0.619 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 0.396 0.000 1.016 255 E CA 0.139 56.812 56.400 0.456 0.000 0.933 255 E CB 0.463 30.431 29.700 0.447 0.000 1.050 255 E HN 0.609 nan 8.360 nan 0.000 0.462 256 G N 1.096 109.980 108.800 0.140 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 0.615 175.427 174.900 -0.146 0.000 1.173 256 G CA -0.216 44.674 45.100 -0.350 0.000 0.835 256 G HN 0.086 nan 8.290 nan 0.000 0.534 257 N N 0.597 119.330 118.700 0.055 0.000 2.377 257 N HA 0.023 4.763 4.740 -0.000 0.000 0.259 257 N C -0.792 174.835 175.510 0.194 0.000 1.332 257 N CA -0.280 52.827 53.050 0.096 0.000 0.877 257 N CB 0.288 38.847 38.487 0.120 0.000 1.299 257 N HN 0.031 nan 8.380 nan 0.000 0.501 258 N N 2.066 120.906 118.700 0.232 0.000 2.420 258 N HA 0.211 4.950 4.740 -0.000 0.000 0.262 258 N C 0.113 175.755 175.510 0.219 0.000 1.144 258 N CA 0.298 53.496 53.050 0.247 0.000 0.952 258 N CB 0.902 39.578 38.487 0.316 0.000 1.081 258 N HN 0.430 nan 8.380 nan 0.000 0.480 259 M N -1.385 118.246 119.600 0.052 0.000 2.682 259 M HA 0.478 4.958 4.480 -0.000 0.000 0.272 259 M C -1.700 174.432 176.300 -0.279 0.000 1.232 259 M CA -1.021 54.250 55.300 -0.048 0.000 0.849 259 M CB 1.594 34.183 32.600 -0.018 0.000 1.695 259 M HN -0.116 nan 8.290 nan 0.000 0.481 260 D N 2.304 122.583 120.400 -0.201 0.000 2.472 260 D HA 0.053 4.693 4.640 -0.000 0.000 0.237 260 D C 1.201 177.256 176.300 -0.410 0.000 1.141 260 D CA 0.932 54.799 54.000 -0.221 0.000 0.875 260 D CB 1.351 42.102 40.800 -0.081 0.000 1.192 260 D HN 0.846 nan 8.370 nan 0.000 0.450 261 S N 2.670 118.181 115.700 -0.315 0.000 2.389 261 S HA -0.358 4.112 4.470 -0.000 0.000 0.231 261 S C 1.683 176.167 174.600 -0.194 0.000 1.052 261 S CA 1.706 59.736 58.200 -0.284 0.000 1.053 261 S CB -0.269 62.881 63.200 -0.083 0.000 0.886 261 S HN 0.584 nan 8.310 nan 0.000 0.456 262 K N 1.449 121.797 120.400 -0.087 0.000 2.052 262 K HA -0.147 4.173 4.320 -0.000 0.000 0.215 262 K C 2.150 178.775 176.600 0.041 0.000 1.053 262 K CA 1.768 58.073 56.287 0.030 0.000 0.934 262 K CB -1.154 31.415 32.500 0.115 0.000 0.717 262 K HN 0.545 nan 8.250 nan 0.000 0.450 263 G N -0.604 108.125 108.800 -0.118 0.000 2.653 263 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.212 263 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.212 263 G C 0.824 175.798 174.900 0.123 0.000 1.138 263 G CA 0.041 44.975 45.100 -0.276 0.000 0.782 263 G HN 0.233 nan 8.290 nan 0.000 0.535 264 F N 0.409 120.315 119.950 -0.074 0.000 2.743 264 F HA 0.368 4.895 4.527 -0.000 0.000 0.297 264 F C 1.489 177.277 175.800 -0.021 0.000 1.131 264 F CA -1.074 56.900 58.000 -0.043 0.000 1.426 264 F CB 0.149 39.136 39.000 -0.022 0.000 1.116 264 F HN 0.055 nan 8.300 nan 0.000 0.583 265 I N 1.552 122.222 120.570 0.168 0.000 2.234 265 I HA 0.031 4.201 4.170 -0.000 0.000 0.287 265 I C 1.049 177.213 176.117 0.078 0.000 1.131 265 I CA -0.126 61.234 61.300 0.101 0.000 1.335 265 I CB -0.042 38.011 38.000 0.088 0.000 1.511 265 I HN -0.017 nan 8.210 nan 0.000 0.588 266 L N 2.057 123.315 121.223 0.058 0.000 2.283 266 L HA -0.268 4.072 4.340 -0.000 0.000 0.217 266 L C 2.006 178.902 176.870 0.044 0.000 1.104 266 L CA 1.446 56.311 54.840 0.042 0.000 0.772 266 L CB -0.602 41.468 42.059 0.019 0.000 0.899 266 L HN 0.551 nan 8.230 nan 0.000 0.439 267 D N 0.419 120.845 120.400 0.043 0.000 2.077 267 D HA -0.089 4.551 4.640 -0.000 0.000 0.193 267 D C 1.142 177.471 176.300 0.048 0.000 0.989 267 D CA 0.869 54.892 54.000 0.039 0.000 0.831 267 D CB -0.230 40.590 40.800 0.033 0.000 0.979 267 D HN 0.246 nan 8.370 nan 0.000 0.449 268 L N 1.759 123.016 121.223 0.056 0.000 2.482 268 L HA 0.035 4.375 4.340 -0.000 0.000 0.273 268 L C 0.274 177.197 176.870 0.088 0.000 1.228 268 L CA -0.276 54.603 54.840 0.064 0.000 0.827 268 L CB 0.130 42.229 42.059 0.067 0.000 1.099 268 L HN 0.088 nan 8.230 nan 0.000 0.494 269 D N -0.961 119.493 120.400 0.090 0.000 2.385 269 D HA 0.347 4.987 4.640 -0.000 0.000 0.254 269 D C -1.047 175.362 176.300 0.180 0.000 1.053 269 D CA -0.527 53.546 54.000 0.122 0.000 0.992 269 D CB 0.875 41.729 40.800 0.090 0.000 1.145 269 D HN 0.263 nan 8.370 nan 0.000 0.523 270 Y N 0.210 120.532 120.300 0.036 0.000 2.352 270 Y HA 0.342 4.892 4.550 -0.000 0.000 0.339 270 Y C -0.540 175.393 175.900 0.055 0.000 0.992 270 Y CA -1.232 56.892 58.100 0.040 0.000 1.100 270 Y CB 1.546 40.036 38.460 0.049 0.000 1.192 270 Y HN 0.396 nan 8.280 nan 0.000 0.458 271 N N 4.760 123.265 118.700 -0.324 0.000 3.083 271 N HA 0.040 4.780 4.740 -0.000 0.000 0.260 271 N C 0.686 176.041 175.510 -0.258 0.000 1.163 271 N CA -0.167 52.776 53.050 -0.179 0.000 1.060 271 N CB 0.406 38.855 38.487 -0.064 0.000 1.345 271 N HN 0.840 nan 8.380 nan 0.000 0.515 272 Q N -0.074 119.674 119.800 -0.087 0.000 2.364 272 Q HA -0.070 4.270 4.340 -0.000 0.000 0.207 272 Q C -0.492 175.587 176.000 0.131 0.000 0.970 272 Q CA 1.021 56.881 55.803 0.094 0.000 0.888 272 Q CB 0.178 29.100 28.738 0.307 0.000 0.951 272 Q HN 0.256 nan 8.270 nan 0.000 0.469 273 D N 0.081 120.544 120.400 0.105 0.000 2.339 273 D HA 0.056 4.696 4.640 -0.000 0.000 0.217 273 D C 0.962 177.324 176.300 0.103 0.000 1.050 273 D CA -0.174 53.889 54.000 0.106 0.000 0.856 273 D CB -0.222 40.643 40.800 0.109 0.000 0.922 273 D HN 0.213 nan 8.370 nan 0.000 0.518 274 F N 1.903 121.844 119.950 -0.016 0.000 2.065 274 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 274 F C 1.535 177.407 175.800 0.120 0.000 1.112 274 F CA 1.501 59.512 58.000 0.017 0.000 1.212 274 F CB 0.265 39.233 39.000 -0.052 0.000 0.975 274 F HN -0.119 nan 8.300 nan 0.000 0.476 275 D N -0.256 120.333 120.400 0.316 0.000 2.363 275 D HA -0.057 4.583 4.640 -0.000 0.000 0.226 275 D C 1.680 178.168 176.300 0.314 0.000 1.020 275 D CA 0.504 54.661 54.000 0.262 0.000 0.892 275 D CB 0.167 41.145 40.800 0.298 0.000 0.900 275 D HN 0.348 nan 8.370 nan 0.000 0.531 276 M N -0.203 119.515 119.600 0.198 0.000 2.333 276 M HA 0.089 4.568 4.480 -0.000 0.000 0.257 276 M C 0.079 176.313 176.300 -0.110 0.000 1.078 276 M CA -0.354 54.971 55.300 0.043 0.000 1.005 276 M CB -0.155 32.456 32.600 0.017 0.000 1.444 276 M HN -0.158 nan 8.290 nan 0.000 0.496 277 F N 1.515 121.342 119.950 -0.205 0.000 2.472 277 F HA 0.413 4.939 4.527 -0.000 0.000 0.364 277 F C 1.412 177.113 175.800 -0.165 0.000 1.090 277 F CA -0.729 57.094 58.000 -0.295 0.000 1.188 277 F CB 0.585 39.354 39.000 -0.385 0.000 1.105 277 F HN 0.237 nan 8.300 nan 0.000 0.536 278 A N 7.661 130.267 122.820 -0.358 0.000 1.906 278 A HA -0.244 4.076 4.320 -0.000 0.000 0.222 278 A C -0.596 176.848 177.584 -0.234 0.000 1.282 278 A CA 2.369 54.225 52.037 -0.301 0.000 0.675 278 A CB -2.345 16.436 19.000 -0.364 0.000 0.838 278 A HN 0.679 nan 8.150 nan 0.000 0.469 279 P HA -0.044 nan 4.420 nan 0.000 0.225 279 P C 0.304 177.407 177.300 -0.328 0.000 1.148 279 P CA 0.995 63.825 63.100 -0.449 0.000 0.779 279 P CB -0.179 31.160 31.700 -0.602 0.000 0.780 280 N N -0.497 117.978 118.700 -0.375 0.000 2.314 280 N HA 0.207 4.947 4.740 -0.000 0.000 0.200 280 N C 0.901 175.966 175.510 -0.742 0.000 1.135 280 N CA 0.407 53.228 53.050 -0.382 0.000 0.835 280 N CB 0.392 38.606 38.487 -0.455 0.000 0.989 280 N HN 0.156 nan 8.380 nan 0.000 0.478 281 G N -0.238 107.975 108.800 -0.977 0.000 2.488 281 G HA2 0.529 4.489 3.960 -0.000 0.000 0.301 281 G HA3 0.529 4.489 3.960 -0.000 0.000 0.301 281 G C -1.762 172.342 174.900 -1.326 0.000 1.339 281 G CA -0.675 43.353 45.100 -1.786 0.000 0.803 281 G HN 0.156 nan 8.290 nan 0.000 0.482 282 E N -1.764 117.510 120.200 -1.544 0.000 2.427 282 E HA 0.335 4.685 4.350 -0.000 0.000 0.279 282 E C -1.577 174.650 176.600 -0.622 0.000 1.120 282 E CA -1.037 54.895 56.400 -0.780 0.000 0.869 282 E CB 0.972 30.528 29.700 -0.241 0.000 1.393 282 E HN 0.424 nan 8.360 nan 0.000 0.443 283 I N 2.902 123.351 120.570 -0.202 0.000 2.278 283 I HA 0.144 4.314 4.170 -0.000 0.000 0.296 283 I C -1.317 174.744 176.117 -0.093 0.000 1.121 283 I CA -1.790 59.460 61.300 -0.083 0.000 1.267 283 I CB 0.631 38.653 38.000 0.037 0.000 1.447 283 I HN 0.488 nan 8.210 nan 0.000 0.509 284 P HA -0.155 nan 4.420 nan 0.000 0.216 284 P C -0.329 176.937 177.300 -0.056 0.000 1.153 284 P CA 1.579 64.620 63.100 -0.098 0.000 0.858 284 P CB 0.009 31.642 31.700 -0.112 0.000 0.789 285 N N -2.984 115.695 118.700 -0.035 0.000 3.378 285 N HA 0.148 4.888 4.740 -0.000 0.000 0.294 285 N C -0.617 174.892 175.510 -0.002 0.000 1.544 285 N CA -0.739 52.301 53.050 -0.017 0.000 0.872 285 N CB -0.521 37.956 38.487 -0.016 0.000 1.670 285 N HN -0.366 nan 8.380 nan 0.000 0.551 286 N N -1.086 117.617 118.700 0.004 0.000 2.282 286 N HA 0.248 4.988 4.740 -0.000 0.000 0.240 286 N C -1.060 174.460 175.510 0.017 0.000 1.182 286 N CA -0.328 52.730 53.050 0.013 0.000 0.874 286 N CB -0.320 38.177 38.487 0.017 0.000 1.126 286 N HN 0.418 nan 8.380 nan 0.000 0.516 287 N N 0.674 119.383 118.700 0.014 0.000 2.415 287 N HA 0.147 4.887 4.740 -0.000 0.000 0.248 287 N C 0.623 176.149 175.510 0.027 0.000 1.271 287 N CA -0.023 53.039 53.050 0.020 0.000 0.913 287 N CB 1.204 39.701 38.487 0.017 0.000 1.129 287 N HN 0.088 nan 8.380 nan 0.000 0.444 288 L N 0.745 121.989 121.223 0.035 0.000 2.475 288 L HA 0.198 4.538 4.340 -0.000 0.000 0.250 288 L C 0.501 177.400 176.870 0.050 0.000 1.224 288 L CA -0.578 54.288 54.840 0.044 0.000 0.821 288 L CB 0.125 42.215 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 0.079 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