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 1nh1_1_A DATA FIRST_RESID 28 DATA SEQUENCE ALPGPSQRQL EVYDQCLIGA ARWPDDSSKS NTPENRAYCQ SMYNSIRSAG DATA SEQUENCE DEISRGGITS FEELWGRATE WRLSKLQRGE PLYSAFASER TSDTDAVTPL DATA SEQUENCE VKPYKSVLAR VVDHEDAHDE IMQDNLFGDL NVKVYRQTAY LHGNVIPLNT DATA SEQUENCE FRVATDTEYL RDRVAHLRTE LGAKALKQHL QRYNPDRIDH TNASYLPIIK DATA SEQUENCE DHLNDLYRQA ISSDLSQAEL ISLIARTHWW AASAMPDQRG SAAKAEFAAR DATA SEQUENCE AIASAHGIEL PPFRNGNVSD IEAMLSGEEE FVEKYRSLLD 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.560 177.584 -0.040 0.000 1.274 28 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 28 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 29 L N 2.775 123.956 121.223 -0.069 0.000 2.322 29 L HA 0.540 4.880 4.340 -0.000 0.000 0.269 29 L C -1.455 175.375 176.870 -0.068 0.000 1.012 29 L CA -2.360 52.423 54.840 -0.094 0.000 0.815 29 L CB 1.950 43.864 42.059 -0.243 0.000 1.295 29 L HN 0.487 nan 8.230 nan 0.000 0.438 30 P HA -0.133 nan 4.420 nan 0.000 0.216 30 P C 0.411 177.689 177.300 -0.036 0.000 1.154 30 P CA 1.416 64.503 63.100 -0.021 0.000 0.865 30 P CB 0.056 31.762 31.700 0.009 0.000 0.789 31 G N -1.979 106.784 108.800 -0.061 0.000 2.756 31 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.678 31 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.678 31 G C -2.897 171.974 174.900 -0.049 0.000 1.349 31 G CA -0.863 44.199 45.100 -0.063 0.000 0.847 31 G HN -0.025 nan 8.290 nan 0.000 0.548 32 P HA 0.244 nan 4.420 nan 0.000 0.264 32 P C 0.699 177.980 177.300 -0.033 0.000 1.179 32 P CA 0.819 63.882 63.100 -0.061 0.000 0.763 32 P CB 0.444 32.090 31.700 -0.090 0.000 0.806 33 S N 2.471 118.160 115.700 -0.018 0.000 2.585 33 S HA 0.092 4.562 4.470 -0.000 0.000 0.273 33 S C 1.104 175.706 174.600 0.003 0.000 1.339 33 S CA -0.477 57.722 58.200 -0.001 0.000 1.028 33 S CB 0.725 63.931 63.200 0.010 0.000 0.906 33 S HN 0.392 nan 8.310 nan 0.000 0.528 34 Q N 0.841 120.644 119.800 0.005 0.000 2.079 34 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 34 Q C 1.315 177.326 176.000 0.018 0.000 0.974 34 Q CA 1.492 57.300 55.803 0.009 0.000 0.840 34 Q CB -0.507 28.234 28.738 0.006 0.000 0.898 34 Q HN 0.892 nan 8.270 nan 0.000 0.430 35 R N 2.121 122.631 120.500 0.018 0.000 2.370 35 R HA 0.189 4.529 4.340 -0.000 0.000 0.309 35 R C 0.048 176.371 176.300 0.039 0.000 1.059 35 R CA 0.156 56.269 56.100 0.021 0.000 0.981 35 R CB -0.494 29.813 30.300 0.013 0.000 0.972 35 R HN 0.274 nan 8.270 nan 0.000 0.437 36 Q N 1.315 121.144 119.800 0.050 0.000 2.240 36 Q HA 0.563 4.903 4.340 -0.000 0.000 0.260 36 Q C -0.051 175.969 176.000 0.033 0.000 1.018 36 Q CA -0.902 54.957 55.803 0.092 0.000 0.898 36 Q CB 1.644 30.466 28.738 0.140 0.000 1.301 36 Q HN 0.610 nan 8.270 nan 0.000 0.469 37 L N 0.730 121.960 121.223 0.011 0.000 2.474 37 L HA 0.081 4.421 4.340 -0.000 0.000 0.259 37 L C 0.515 177.306 176.870 -0.131 0.000 1.232 37 L CA -0.227 54.559 54.840 -0.091 0.000 0.821 37 L CB 0.022 41.961 42.059 -0.199 0.000 1.108 37 L HN 0.563 nan 8.230 nan 0.000 0.495 38 E N -0.294 119.835 120.200 -0.119 0.000 2.390 38 E HA 0.052 4.402 4.350 -0.000 0.000 0.261 38 E C 0.680 177.186 176.600 -0.156 0.000 1.076 38 E CA -0.094 56.244 56.400 -0.103 0.000 0.905 38 E CB 1.333 30.990 29.700 -0.073 0.000 0.984 38 E HN 0.306 nan 8.360 nan 0.000 0.427 39 V N 3.162 123.003 119.914 -0.121 0.000 2.688 39 V HA -0.296 3.824 4.120 -0.000 0.000 0.256 39 V C 2.301 178.325 176.094 -0.116 0.000 1.084 39 V CA 2.568 64.789 62.300 -0.131 0.000 1.103 39 V CB -1.634 30.147 31.823 -0.069 0.000 0.688 39 V HN 0.786 nan 8.190 nan 0.000 0.480 40 Y N -0.243 120.004 120.300 -0.088 0.000 2.114 40 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 40 Y C 2.436 178.291 175.900 -0.076 0.000 1.143 40 Y CA 2.090 60.153 58.100 -0.061 0.000 1.135 40 Y CB -0.987 37.447 38.460 -0.044 0.000 0.980 40 Y HN 0.386 nan 8.280 nan 0.000 0.499 41 D N -0.644 119.691 120.400 -0.107 0.000 2.144 41 D HA -0.167 4.473 4.640 -0.000 0.000 0.200 41 D C 2.023 178.219 176.300 -0.174 0.000 0.978 41 D CA 1.415 55.346 54.000 -0.116 0.000 0.833 41 D CB -0.456 40.271 40.800 -0.121 0.000 0.961 41 D HN 0.742 nan 8.370 nan 0.000 0.470 42 Q N -0.241 119.369 119.800 -0.318 0.000 2.181 42 Q HA -0.110 4.230 4.340 -0.000 0.000 0.205 42 Q C 1.828 177.737 176.000 -0.153 0.000 0.980 42 Q CA 0.861 56.372 55.803 -0.487 0.000 0.862 42 Q CB -0.037 28.269 28.738 -0.721 0.000 0.905 42 Q HN 0.292 nan 8.270 nan 0.000 0.429 43 C N 0.053 119.306 119.300 -0.078 0.000 2.578 43 C HA 0.173 4.633 4.460 -0.000 0.000 0.285 43 C C 1.744 176.765 174.990 0.053 0.000 1.297 43 C CA 0.004 59.033 59.018 0.018 0.000 1.690 43 C CB -0.863 26.888 27.740 0.018 0.000 1.773 43 C HN 0.455 nan 8.230 nan 0.000 0.594 44 L N -0.376 120.867 121.223 0.033 0.000 2.749 44 L HA 0.272 4.612 4.340 -0.000 0.000 0.242 44 L C 0.553 177.487 176.870 0.106 0.000 1.103 44 L CA 0.044 54.922 54.840 0.065 0.000 0.906 44 L CB -0.001 42.077 42.059 0.032 0.000 1.228 44 L HN 0.134 nan 8.230 nan 0.000 0.517 45 I N 1.960 122.584 120.570 0.090 0.000 2.742 45 I HA -0.004 4.166 4.170 -0.000 0.000 0.287 45 I C 1.482 177.708 176.117 0.181 0.000 1.186 45 I CA 1.347 62.719 61.300 0.122 0.000 1.417 45 I CB -0.404 37.668 38.000 0.121 0.000 1.377 45 I HN 0.449 nan 8.210 nan 0.000 0.556 46 G N 4.835 113.774 108.800 0.231 0.000 2.179 46 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.260 46 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.260 46 G C 0.511 175.612 174.900 0.335 0.000 0.977 46 G CA 0.143 45.424 45.100 0.301 0.000 0.641 46 G HN 1.013 nan 8.290 nan 0.000 0.533 47 A N -0.065 122.899 122.820 0.241 0.000 2.351 47 A HA 0.810 5.129 4.320 -0.000 0.000 0.257 47 A C 0.815 178.443 177.584 0.074 0.000 1.087 47 A CA 0.853 52.988 52.037 0.162 0.000 0.798 47 A CB 0.846 19.920 19.000 0.124 0.000 1.033 47 A HN 1.989 nan 8.150 nan 0.000 0.488 48 A N 2.866 125.696 122.820 0.016 0.000 2.880 48 A HA 0.429 4.749 4.320 -0.000 0.000 0.328 48 A C 0.335 177.794 177.584 -0.209 0.000 1.440 48 A CA -0.642 51.300 52.037 -0.157 0.000 1.068 48 A CB -0.209 18.765 19.000 -0.043 0.000 1.163 48 A HN 0.654 nan 8.150 nan 0.000 0.510 49 R N 1.877 122.262 120.500 -0.190 0.000 3.710 49 R HA 0.039 4.379 4.340 -0.000 0.000 0.201 49 R C -1.146 175.100 176.300 -0.091 0.000 1.641 49 R CA -0.162 55.892 56.100 -0.076 0.000 1.390 49 R CB -0.207 30.085 30.300 -0.015 0.000 1.341 49 R HN 0.733 nan 8.270 nan 0.000 0.728 50 W N 3.348 124.686 121.300 0.064 0.000 2.295 50 W HA 0.013 4.673 4.660 -0.000 0.000 0.335 50 W C -0.773 175.774 176.519 0.047 0.000 1.351 50 W CA -1.470 55.913 57.345 0.063 0.000 1.273 50 W CB 0.231 29.731 29.460 0.067 0.000 1.214 50 W HN 0.304 nan 8.180 nan 0.000 0.563 51 P HA -0.271 nan 4.420 nan 0.000 0.216 51 P C 0.864 178.258 177.300 0.156 0.000 1.150 51 P CA 2.338 65.539 63.100 0.168 0.000 0.843 51 P CB 0.154 31.940 31.700 0.143 0.000 0.787 52 D N 0.338 120.850 120.400 0.186 0.000 2.049 52 D HA -0.100 4.539 4.640 -0.000 0.000 0.240 52 D C 0.675 177.041 176.300 0.110 0.000 0.979 52 D CA 0.630 54.698 54.000 0.114 0.000 0.915 52 D CB -1.731 39.113 40.800 0.074 0.000 1.050 52 D HN 0.004 nan 8.370 nan 0.000 0.444 53 D N -0.171 120.294 120.400 0.108 0.000 2.458 53 D HA 0.370 5.010 4.640 -0.000 0.000 0.243 53 D C -0.167 176.217 176.300 0.141 0.000 1.146 53 D CA 0.646 54.702 54.000 0.093 0.000 0.877 53 D CB 0.701 41.529 40.800 0.047 0.000 1.176 53 D HN 0.444 nan 8.370 nan 0.000 0.461 54 S N 1.152 116.910 115.700 0.096 0.000 3.025 54 S HA 0.158 4.628 4.470 -0.000 0.000 0.251 54 S C 0.322 174.962 174.600 0.066 0.000 0.954 54 S CA -0.331 57.924 58.200 0.092 0.000 1.092 54 S CB -0.184 63.062 63.200 0.077 0.000 1.079 54 S HN 0.308 nan 8.310 nan 0.000 0.543 55 S N -0.155 115.581 115.700 0.060 0.000 2.560 55 S HA 0.581 5.051 4.470 -0.000 0.000 0.227 55 S C 0.402 175.029 174.600 0.044 0.000 1.280 55 S CA 0.155 58.381 58.200 0.043 0.000 1.260 55 S CB 0.174 63.392 63.200 0.030 0.000 1.002 55 S HN 0.664 nan 8.310 nan 0.000 0.509 56 K N -0.023 120.410 120.400 0.055 0.000 2.826 56 K HA 0.489 4.809 4.320 -0.000 0.000 0.206 56 K C 0.513 177.142 176.600 0.047 0.000 1.116 56 K CA 0.110 56.428 56.287 0.052 0.000 1.045 56 K CB 0.141 32.686 32.500 0.074 0.000 0.758 56 K HN 0.414 nan 8.250 nan 0.000 0.465 57 S N 2.433 118.159 115.700 0.043 0.000 2.677 57 S HA -0.004 4.466 4.470 -0.000 0.000 0.246 57 S C 0.540 175.162 174.600 0.037 0.000 1.005 57 S CA 0.025 58.250 58.200 0.042 0.000 1.062 57 S CB -0.883 62.340 63.200 0.038 0.000 0.778 57 S HN 0.665 nan 8.310 nan 0.000 0.461 58 N N 1.650 120.370 118.700 0.033 0.000 2.657 58 N HA -0.049 4.691 4.740 -0.000 0.000 0.308 58 N C 0.849 176.380 175.510 0.035 0.000 1.212 58 N CA 0.585 53.653 53.050 0.029 0.000 1.157 58 N CB -0.872 37.628 38.487 0.022 0.000 1.462 58 N HN 0.152 nan 8.380 nan 0.000 0.509 59 T N 1.661 116.237 114.554 0.037 0.000 2.582 59 T HA -0.247 4.102 4.350 -0.000 0.000 0.246 59 T C -0.863 173.866 174.700 0.048 0.000 1.236 59 T CA 2.265 64.390 62.100 0.042 0.000 1.125 59 T CB -1.347 67.540 68.868 0.033 0.000 0.837 59 T HN 0.413 nan 8.240 nan 0.000 0.458 60 P HA -0.171 nan 4.420 nan 0.000 0.222 60 P C 1.662 178.994 177.300 0.053 0.000 0.846 60 P CA 1.337 64.460 63.100 0.039 0.000 1.068 60 P CB -0.088 31.628 31.700 0.027 0.000 0.669 61 E N -0.741 119.487 120.200 0.046 0.000 1.997 61 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 61 E C 1.796 178.456 176.600 0.101 0.000 1.011 61 E CA 1.292 57.727 56.400 0.060 0.000 0.847 61 E CB -1.629 28.086 29.700 0.025 0.000 0.787 61 E HN 0.217 nan 8.360 nan 0.000 0.472 62 N N 1.004 119.744 118.700 0.066 0.000 2.049 62 N HA -0.189 4.551 4.740 -0.000 0.000 0.198 62 N C 1.697 177.309 175.510 0.170 0.000 1.030 62 N CA 1.164 54.266 53.050 0.086 0.000 0.870 62 N CB -0.403 38.107 38.487 0.037 0.000 1.045 62 N HN 0.143 nan 8.380 nan 0.000 0.434 63 R N 0.605 121.179 120.500 0.125 0.000 2.148 63 R HA 0.084 4.424 4.340 -0.000 0.000 0.227 63 R C 2.020 178.411 176.300 0.152 0.000 1.103 63 R CA 0.884 57.057 56.100 0.123 0.000 0.983 63 R CB -0.535 29.811 30.300 0.077 0.000 0.874 63 R HN 0.276 nan 8.270 nan 0.000 0.451 64 A N 0.428 123.343 122.820 0.158 0.000 1.872 64 A HA -0.188 4.132 4.320 -0.000 0.000 0.214 64 A C 2.060 179.788 177.584 0.239 0.000 1.187 64 A CA 0.961 53.094 52.037 0.161 0.000 0.614 64 A CB -0.783 18.292 19.000 0.124 0.000 0.826 64 A HN 0.397 nan 8.150 nan 0.000 0.442 65 Y N 0.222 120.606 120.300 0.140 0.000 2.128 65 Y HA -0.340 4.210 4.550 -0.000 0.000 0.284 65 Y C 2.530 178.637 175.900 0.345 0.000 1.154 65 Y CA 1.955 60.188 58.100 0.222 0.000 1.149 65 Y CB -0.639 37.919 38.460 0.164 0.000 0.976 65 Y HN 0.376 nan 8.280 nan 0.000 0.505 66 C N 0.110 119.701 119.300 0.485 0.000 2.453 66 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 66 C C 2.696 177.809 174.990 0.205 0.000 1.262 66 C CA 1.439 60.655 59.018 0.330 0.000 1.718 66 C CB -1.230 26.674 27.740 0.273 0.000 2.031 66 C HN 0.695 nan 8.230 nan 0.000 0.480 67 Q N 1.431 121.343 119.800 0.187 0.000 2.061 67 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 67 Q C 2.298 178.425 176.000 0.211 0.000 0.984 67 Q CA 2.583 58.485 55.803 0.166 0.000 0.846 67 Q CB -0.516 28.297 28.738 0.125 0.000 0.902 67 Q HN 0.613 nan 8.270 nan 0.000 0.421 68 S N -0.831 115.005 115.700 0.226 0.000 2.356 68 S HA -0.206 4.264 4.470 -0.000 0.000 0.223 68 S C 1.970 176.715 174.600 0.242 0.000 1.032 68 S CA 1.514 59.890 58.200 0.294 0.000 1.005 68 S CB -0.395 63.032 63.200 0.378 0.000 0.867 68 S HN 0.608 nan 8.310 nan 0.000 0.449 69 M N -0.279 119.386 119.600 0.108 0.000 2.149 69 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 69 M C 1.925 177.976 176.300 -0.414 0.000 1.064 69 M CA 1.981 56.938 55.300 -0.571 0.000 1.102 69 M CB -0.420 31.807 32.600 -0.623 0.000 1.369 69 M HN 0.604 nan 8.290 nan 0.000 0.408 70 Y N 0.970 121.130 120.300 -0.234 0.000 2.145 70 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 70 Y C 1.655 177.436 175.900 -0.199 0.000 1.145 70 Y CA 2.463 60.440 58.100 -0.204 0.000 1.148 70 Y CB -0.666 37.736 38.460 -0.097 0.000 0.981 70 Y HN 0.429 nan 8.280 nan 0.000 0.507 71 N N -0.756 117.845 118.700 -0.165 0.000 2.084 71 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 71 N C 1.889 177.247 175.510 -0.252 0.000 1.030 71 N CA 1.468 54.397 53.050 -0.202 0.000 0.849 71 N CB -0.267 38.228 38.487 0.015 0.000 1.012 71 N HN 0.201 nan 8.380 nan 0.000 0.423 72 S N 0.752 116.328 115.700 -0.205 0.000 2.399 72 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 72 S C 1.933 176.280 174.600 -0.422 0.000 1.022 72 S CA 0.689 58.797 58.200 -0.154 0.000 0.983 72 S CB -0.180 63.031 63.200 0.018 0.000 0.803 72 S HN 0.251 nan 8.310 nan 0.000 0.480 73 I N 1.198 121.289 120.570 -0.798 0.000 2.226 73 I HA -0.199 3.970 4.170 -0.000 0.000 0.245 73 I C 2.558 178.356 176.117 -0.532 0.000 1.100 73 I CA 1.193 61.927 61.300 -0.943 0.000 1.374 73 I CB -0.168 37.309 38.000 -0.871 0.000 1.057 73 I HN 0.204 nan 8.210 nan 0.000 0.413 74 R N -0.422 119.782 120.500 -0.494 0.000 2.115 74 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 74 R C 2.481 178.648 176.300 -0.221 0.000 1.111 74 R CA 1.402 57.288 56.100 -0.356 0.000 0.976 74 R CB -0.419 29.638 30.300 -0.406 0.000 0.870 74 R HN 0.252 nan 8.270 nan 0.000 0.445 75 S N 0.765 116.349 115.700 -0.192 0.000 2.355 75 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 75 S C 2.090 176.652 174.600 -0.063 0.000 1.031 75 S CA 1.153 59.296 58.200 -0.094 0.000 0.993 75 S CB -0.086 63.086 63.200 -0.046 0.000 0.859 75 S HN 0.425 nan 8.310 nan 0.000 0.453 76 A N 0.700 123.481 122.820 -0.064 0.000 1.972 76 A HA 0.156 4.475 4.320 -0.000 0.000 0.219 76 A C 2.282 179.848 177.584 -0.030 0.000 1.169 76 A CA 1.689 53.728 52.037 0.004 0.000 0.635 76 A CB -1.492 17.573 19.000 0.108 0.000 0.810 76 A HN 0.627 nan 8.150 nan 0.000 0.446 77 G N -0.096 108.647 108.800 -0.096 0.000 2.402 77 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 77 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 77 G C 1.259 176.119 174.900 -0.067 0.000 1.162 77 G CA 1.365 46.415 45.100 -0.083 0.000 0.777 77 G HN 0.621 nan 8.290 nan 0.000 0.539 78 D N 0.300 120.658 120.400 -0.069 0.000 2.117 78 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 78 D C 2.322 178.603 176.300 -0.031 0.000 0.987 78 D CA 1.312 55.280 54.000 -0.052 0.000 0.829 78 D CB -0.118 40.652 40.800 -0.050 0.000 0.961 78 D HN 0.472 nan 8.370 nan 0.000 0.460 79 E N -0.257 119.933 120.200 -0.016 0.000 2.110 79 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 79 E C 2.294 178.903 176.600 0.015 0.000 0.988 79 E CA 0.635 57.037 56.400 0.003 0.000 0.804 79 E CB -0.017 29.692 29.700 0.016 0.000 0.745 79 E HN 0.480 nan 8.360 nan 0.000 0.458 80 I N 1.266 121.848 120.570 0.020 0.000 2.252 80 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 80 I C 2.533 178.635 176.117 -0.024 0.000 1.102 80 I CA 1.193 62.518 61.300 0.041 0.000 1.385 80 I CB -0.202 37.835 38.000 0.062 0.000 1.064 80 I HN 0.095 nan 8.210 nan 0.000 0.414 81 S N 0.462 116.126 115.700 -0.061 0.000 2.507 81 S HA -0.063 4.407 4.470 -0.000 0.000 0.235 81 S C 1.818 176.390 174.600 -0.047 0.000 0.988 81 S CA 0.554 58.704 58.200 -0.083 0.000 0.944 81 S CB -0.274 62.872 63.200 -0.090 0.000 0.762 81 S HN 0.431 nan 8.310 nan 0.000 0.526 82 R N 0.117 120.602 120.500 -0.025 0.000 2.397 82 R HA 0.326 4.666 4.340 -0.000 0.000 0.241 82 R C 1.363 177.663 176.300 0.001 0.000 0.914 82 R CA 0.365 56.458 56.100 -0.012 0.000 1.071 82 R CB 0.329 30.624 30.300 -0.009 0.000 1.116 82 R HN 0.517 nan 8.270 nan 0.000 0.524 83 G N 0.165 108.971 108.800 0.010 0.000 2.162 83 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 83 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 83 G C 0.873 175.794 174.900 0.034 0.000 0.976 83 G CA 0.256 45.373 45.100 0.027 0.000 0.655 83 G HN 0.493 nan 8.290 nan 0.000 0.533 84 G N -0.398 108.419 108.800 0.028 0.000 2.443 84 G HA2 0.276 4.236 3.960 -0.000 0.000 0.219 84 G HA3 0.276 4.236 3.960 -0.000 0.000 0.219 84 G C 0.737 175.656 174.900 0.032 0.000 1.131 84 G CA 0.919 46.034 45.100 0.024 0.000 0.775 84 G HN 0.643 nan 8.290 nan 0.000 0.547 85 I N 1.146 121.750 120.570 0.056 0.000 2.389 85 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 85 I C 0.856 177.055 176.117 0.137 0.000 0.999 85 I CA -0.323 61.013 61.300 0.059 0.000 1.129 85 I CB 2.299 40.330 38.000 0.053 0.000 1.288 85 I HN 0.052 nan 8.210 nan 0.000 0.444 86 T N 0.203 114.818 114.554 0.101 0.000 3.084 86 T HA 0.252 4.602 4.350 -0.000 0.000 0.270 86 T C 0.259 175.096 174.700 0.229 0.000 1.008 86 T CA -0.181 62.030 62.100 0.185 0.000 0.900 86 T CB 0.039 68.969 68.868 0.104 0.000 1.084 86 T HN 0.596 nan 8.240 nan 0.000 0.538 87 S N -0.742 114.931 115.700 -0.045 0.000 2.567 87 S HA 0.533 5.003 4.470 -0.000 0.000 0.270 87 S C 0.017 174.164 174.600 -0.755 0.000 1.152 87 S CA -0.866 57.200 58.200 -0.223 0.000 0.835 87 S CB 0.596 63.777 63.200 -0.031 0.000 1.115 87 S HN -0.037 nan 8.310 nan 0.000 0.459 88 F N 1.590 121.104 119.950 -0.727 0.000 2.126 88 F HA -0.007 4.520 4.527 -0.000 0.000 0.299 88 F C 2.379 178.057 175.800 -0.204 0.000 1.096 88 F CA 2.378 60.075 58.000 -0.504 0.000 1.255 88 F CB -0.270 38.630 39.000 -0.167 0.000 0.997 88 F HN 0.958 nan 8.300 nan 0.000 0.479 89 E N -0.077 120.109 120.200 -0.024 0.000 2.130 89 E HA -0.332 4.018 4.350 -0.000 0.000 0.196 89 E C 2.186 178.741 176.600 -0.074 0.000 0.998 89 E CA 1.743 58.140 56.400 -0.004 0.000 0.806 89 E CB -0.255 29.455 29.700 0.017 0.000 0.738 89 E HN 0.667 nan 8.360 nan 0.000 0.459 90 E N -0.271 119.836 120.200 -0.155 0.000 2.112 90 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 90 E C 2.102 178.592 176.600 -0.182 0.000 0.979 90 E CA 0.486 56.808 56.400 -0.130 0.000 0.814 90 E CB -0.017 29.620 29.700 -0.106 0.000 0.762 90 E HN 0.212 nan 8.360 nan 0.000 0.460 91 L N 1.009 122.033 121.223 -0.331 0.000 2.046 91 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 91 L C 2.025 178.718 176.870 -0.296 0.000 1.077 91 L CA 1.815 56.468 54.840 -0.312 0.000 0.747 91 L CB -0.910 40.874 42.059 -0.458 0.000 0.896 91 L HN 0.418 nan 8.230 nan 0.000 0.432 92 W N 0.412 121.360 121.300 -0.586 0.000 2.363 92 W HA -0.162 4.498 4.660 -0.000 0.000 0.296 92 W C 1.971 178.332 176.519 -0.263 0.000 1.212 92 W CA 1.726 58.822 57.345 -0.415 0.000 1.260 92 W CB -0.493 28.778 29.460 -0.315 0.000 1.131 92 W HN 0.371 nan 8.180 nan 0.000 0.530 93 G N 0.667 109.448 108.800 -0.032 0.000 2.418 93 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.217 93 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.217 93 G C 1.474 176.266 174.900 -0.181 0.000 1.158 93 G CA 1.268 46.327 45.100 -0.069 0.000 0.771 93 G HN 0.210 nan 8.290 nan 0.000 0.545 94 R N 1.070 121.444 120.500 -0.211 0.000 2.075 94 R HA 0.131 4.471 4.340 -0.000 0.000 0.232 94 R C 2.760 178.748 176.300 -0.520 0.000 1.126 94 R CA 1.815 57.773 56.100 -0.237 0.000 0.963 94 R CB -0.853 29.370 30.300 -0.127 0.000 0.858 94 R HN 0.223 nan 8.270 nan 0.000 0.435 95 A N -0.710 121.591 122.820 -0.865 0.000 1.940 95 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 95 A C 2.183 179.349 177.584 -0.697 0.000 1.176 95 A CA 2.107 53.281 52.037 -1.440 0.000 0.631 95 A CB -1.026 17.274 19.000 -1.166 0.000 0.814 95 A HN 0.494 nan 8.150 nan 0.000 0.446 96 T N -0.075 114.153 114.554 -0.544 0.000 2.777 96 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 96 T C 1.758 176.330 174.700 -0.212 0.000 1.040 96 T CA 1.536 63.434 62.100 -0.338 0.000 1.141 96 T CB -0.244 68.462 68.868 -0.271 0.000 0.868 96 T HN 0.641 nan 8.240 nan 0.000 0.444 97 E N -0.206 119.884 120.200 -0.183 0.000 2.106 97 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 97 E C 1.927 178.448 176.600 -0.131 0.000 0.984 97 E CA 0.908 57.233 56.400 -0.124 0.000 0.806 97 E CB -0.168 29.485 29.700 -0.078 0.000 0.750 97 E HN 0.641 nan 8.360 nan 0.000 0.458 98 W N 2.223 123.349 121.300 -0.290 0.000 2.355 98 W HA -0.211 4.449 4.660 -0.000 0.000 0.309 98 W C 2.385 178.777 176.519 -0.211 0.000 1.206 98 W CA 1.625 58.830 57.345 -0.234 0.000 1.284 98 W CB -0.060 29.218 29.460 -0.302 0.000 1.145 98 W HN -0.121 nan 8.180 nan 0.000 0.502 99 R N 0.699 121.043 120.500 -0.261 0.000 2.081 99 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 99 R C 2.228 178.228 176.300 -0.499 0.000 1.131 99 R CA 2.217 58.041 56.100 -0.461 0.000 0.960 99 R CB -1.175 29.132 30.300 0.012 0.000 0.856 99 R HN 0.386 nan 8.270 nan 0.000 0.436 100 L N 0.665 121.673 121.223 -0.358 0.000 2.265 100 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 100 L C 2.294 179.011 176.870 -0.256 0.000 1.117 100 L CA 1.511 56.147 54.840 -0.341 0.000 0.782 100 L CB -0.532 41.356 42.059 -0.285 0.000 0.914 100 L HN 0.395 nan 8.230 nan 0.000 0.441 101 S N -0.735 114.762 115.700 -0.338 0.000 2.453 101 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 101 S C 1.786 176.200 174.600 -0.311 0.000 1.005 101 S CA 0.468 58.499 58.200 -0.282 0.000 0.949 101 S CB -0.031 62.987 63.200 -0.303 0.000 0.774 101 S HN 0.275 nan 8.310 nan 0.000 0.510 102 K N 0.968 121.102 120.400 -0.444 0.000 2.426 102 K HA 0.339 4.659 4.320 -0.000 0.000 0.193 102 K C 0.369 176.848 176.600 -0.202 0.000 1.028 102 K CA -0.069 56.033 56.287 -0.307 0.000 1.047 102 K CB -0.320 31.986 32.500 -0.322 0.000 0.821 102 K HN 0.467 nan 8.250 nan 0.000 0.513 103 L N 2.026 123.104 121.223 -0.243 0.000 2.426 103 L HA 0.060 4.400 4.340 -0.000 0.000 0.271 103 L C 0.648 177.460 176.870 -0.097 0.000 1.169 103 L CA -0.393 54.326 54.840 -0.203 0.000 0.836 103 L CB 0.264 42.194 42.059 -0.215 0.000 1.112 103 L HN -0.044 nan 8.230 nan 0.000 0.465 104 Q N 2.118 121.874 119.800 -0.073 0.000 2.395 104 Q HA 0.079 4.419 4.340 -0.000 0.000 0.271 104 Q C -0.048 175.931 176.000 -0.036 0.000 1.026 104 Q CA 0.317 56.093 55.803 -0.044 0.000 0.900 104 Q CB 0.439 29.159 28.738 -0.030 0.000 1.266 104 Q HN 0.335 nan 8.270 nan 0.000 0.430 105 R N 0.702 121.178 120.500 -0.041 0.000 2.756 105 R HA 0.193 4.533 4.340 -0.000 0.000 0.264 105 R C 0.681 176.953 176.300 -0.046 0.000 1.026 105 R CA 1.133 57.201 56.100 -0.054 0.000 1.121 105 R CB -0.036 30.231 30.300 -0.054 0.000 0.999 105 R HN 0.849 nan 8.270 nan 0.000 0.449 106 G N 1.777 110.535 108.800 -0.069 0.000 2.180 106 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.263 106 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.263 106 G C 0.009 174.901 174.900 -0.013 0.000 0.989 106 G CA 0.479 45.549 45.100 -0.051 0.000 0.692 106 G HN 0.660 nan 8.290 nan 0.000 0.526 107 E N 0.898 121.103 120.200 0.008 0.000 2.417 107 E HA 0.117 4.467 4.350 -0.000 0.000 0.261 107 E C -0.055 176.611 176.600 0.109 0.000 1.000 107 E CA -1.044 55.392 56.400 0.059 0.000 0.919 107 E CB 1.005 30.744 29.700 0.065 0.000 0.955 107 E HN 0.311 nan 8.360 nan 0.000 0.455 108 P HA -0.116 nan 4.420 nan 0.000 0.217 108 P C 1.327 178.724 177.300 0.162 0.000 1.151 108 P CA 0.829 63.994 63.100 0.108 0.000 0.828 108 P CB 0.277 32.024 31.700 0.078 0.000 0.788 109 L N -2.005 119.341 121.223 0.206 0.000 2.622 109 L HA -0.069 4.271 4.340 -0.000 0.000 0.233 109 L C 2.629 179.739 176.870 0.399 0.000 1.156 109 L CA 0.315 55.323 54.840 0.279 0.000 0.866 109 L CB -0.942 41.351 42.059 0.390 0.000 0.980 109 L HN -0.108 nan 8.230 nan 0.000 0.448 110 Y N 0.606 121.022 120.300 0.195 0.000 2.096 110 Y HA -0.444 4.106 4.550 -0.000 0.000 0.278 110 Y C 2.952 178.958 175.900 0.177 0.000 1.192 110 Y CA 2.206 60.395 58.100 0.148 0.000 1.143 110 Y CB -0.205 38.279 38.460 0.041 0.000 0.963 110 Y HN 0.148 nan 8.280 nan 0.000 0.505 111 S N -0.365 115.506 115.700 0.284 0.000 2.368 111 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 111 S C 2.205 176.841 174.600 0.060 0.000 1.030 111 S CA 1.239 59.539 58.200 0.166 0.000 0.999 111 S CB -0.815 62.482 63.200 0.162 0.000 0.844 111 S HN 0.641 nan 8.310 nan 0.000 0.459 112 A N -0.002 122.855 122.820 0.061 0.000 1.972 112 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 112 A C 1.820 179.343 177.584 -0.103 0.000 1.169 112 A CA 1.247 53.261 52.037 -0.039 0.000 0.635 112 A CB -0.912 18.030 19.000 -0.096 0.000 0.810 112 A HN 0.617 nan 8.150 nan 0.000 0.446 113 F N -0.442 119.443 119.950 -0.108 0.000 2.407 113 F HA 0.061 4.588 4.527 -0.000 0.000 0.299 113 F C 2.343 178.035 175.800 -0.180 0.000 1.097 113 F CA 0.990 58.903 58.000 -0.145 0.000 1.422 113 F CB 0.152 39.021 39.000 -0.218 0.000 1.067 113 F HN 0.263 nan 8.300 nan 0.000 0.539 114 A N -1.510 121.284 122.820 -0.044 0.000 2.348 114 A HA 0.324 4.644 4.320 -0.000 0.000 0.224 114 A C 0.660 178.251 177.584 0.011 0.000 1.227 114 A CA 0.023 52.020 52.037 -0.068 0.000 0.885 114 A CB -0.136 18.772 19.000 -0.152 0.000 0.933 114 A HN 0.083 nan 8.150 nan 0.000 0.506 115 S N -0.014 115.698 115.700 0.020 0.000 2.513 115 S HA 0.407 4.877 4.470 -0.000 0.000 0.299 115 S C -0.461 174.165 174.600 0.043 0.000 1.087 115 S CA -0.627 57.593 58.200 0.033 0.000 1.012 115 S CB 1.808 65.020 63.200 0.020 0.000 1.044 115 S HN 0.513 nan 8.310 nan 0.000 0.485 116 E N 1.405 121.632 120.200 0.045 0.000 2.373 116 E HA 0.174 4.523 4.350 -0.000 0.000 0.267 116 E C 0.078 176.679 176.600 0.003 0.000 1.032 116 E CA -0.436 55.983 56.400 0.031 0.000 0.889 116 E CB 0.659 30.367 29.700 0.014 0.000 0.984 116 E HN 0.374 nan 8.360 nan 0.000 0.425 117 R N 1.552 122.045 120.500 -0.011 0.000 2.643 117 R HA 0.127 4.467 4.340 -0.000 0.000 0.270 117 R C -0.279 176.007 176.300 -0.023 0.000 1.061 117 R CA 0.524 56.609 56.100 -0.026 0.000 1.107 117 R CB 0.625 30.901 30.300 -0.040 0.000 0.999 117 R HN 0.689 nan 8.270 nan 0.000 0.460 118 T N -1.048 113.492 114.554 -0.023 0.000 2.888 118 T HA 0.245 4.595 4.350 -0.000 0.000 0.288 118 T C 0.944 175.628 174.700 -0.026 0.000 1.063 118 T CA -0.744 61.343 62.100 -0.023 0.000 1.010 118 T CB 1.735 70.592 68.868 -0.017 0.000 1.214 118 T HN 0.438 nan 8.240 nan 0.000 0.533 119 S N 0.996 116.679 115.700 -0.030 0.000 2.369 119 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 119 S C 0.727 175.312 174.600 -0.026 0.000 1.043 119 S CA 2.139 60.320 58.200 -0.032 0.000 1.074 119 S CB -0.858 62.320 63.200 -0.037 0.000 0.962 119 S HN 0.976 nan 8.310 nan 0.000 0.433 120 D N 0.640 121.027 120.400 -0.021 0.000 2.943 120 D HA 0.404 5.044 4.640 -0.000 0.000 0.249 120 D C -0.207 176.083 176.300 -0.017 0.000 1.231 120 D CA -0.121 53.868 54.000 -0.017 0.000 0.979 120 D CB 0.401 41.194 40.800 -0.012 0.000 1.053 120 D HN 0.009 nan 8.370 nan 0.000 0.504 121 T N -0.369 114.172 114.554 -0.022 0.000 2.896 121 T HA 0.208 4.558 4.350 -0.000 0.000 0.297 121 T C -1.231 173.450 174.700 -0.031 0.000 1.108 121 T CA -0.882 61.203 62.100 -0.024 0.000 1.004 121 T CB 1.473 70.326 68.868 -0.025 0.000 1.159 121 T HN 0.154 nan 8.240 nan 0.000 0.499 122 D N 1.437 121.816 120.400 -0.034 0.000 2.648 122 D HA 0.244 4.884 4.640 -0.000 0.000 0.229 122 D C 0.326 176.608 176.300 -0.030 0.000 1.119 122 D CA 0.788 54.764 54.000 -0.039 0.000 0.850 122 D CB 0.647 41.423 40.800 -0.040 0.000 1.169 122 D HN 0.656 nan 8.370 nan 0.000 0.489 123 A N 3.122 125.929 122.820 -0.020 0.000 2.635 123 A HA 0.372 4.692 4.320 -0.000 0.000 0.279 123 A C -0.513 177.109 177.584 0.064 0.000 1.122 123 A CA -0.343 51.708 52.037 0.023 0.000 0.965 123 A CB 0.525 19.522 19.000 -0.005 0.000 1.221 123 A HN 0.301 nan 8.150 nan 0.000 0.566 124 V N 0.055 119.981 119.914 0.021 0.000 2.735 124 V HA 0.603 4.723 4.120 -0.000 0.000 0.310 124 V C -0.437 175.642 176.094 -0.024 0.000 1.061 124 V CA -0.361 61.897 62.300 -0.069 0.000 0.913 124 V CB 1.976 33.698 31.823 -0.169 0.000 1.005 124 V HN 0.170 nan 8.190 nan 0.000 0.428 125 T N 5.328 119.811 114.554 -0.118 0.000 2.934 125 T HA 0.392 4.742 4.350 -0.000 0.000 0.328 125 T C -2.799 171.857 174.700 -0.074 0.000 1.068 125 T CA -1.167 60.910 62.100 -0.038 0.000 1.018 125 T CB 1.614 70.491 68.868 0.014 0.000 1.009 125 T HN 0.371 nan 8.240 nan 0.000 0.471 126 P HA 0.127 nan 4.420 nan 0.000 0.267 126 P C -0.217 177.121 177.300 0.064 0.000 1.209 126 P CA -0.230 62.868 63.100 -0.005 0.000 0.763 126 P CB 0.396 32.099 31.700 0.005 0.000 0.816 127 L N 4.537 125.783 121.223 0.039 0.000 2.415 127 L HA 0.124 4.464 4.340 -0.000 0.000 0.269 127 L C 0.245 177.158 176.870 0.072 0.000 1.244 127 L CA -0.002 54.893 54.840 0.092 0.000 1.113 127 L CB -0.537 41.564 42.059 0.070 0.000 1.352 127 L HN 0.177 nan 8.230 nan 0.000 0.433 128 V N 0.818 120.776 119.914 0.073 0.000 3.182 128 V HA 0.361 4.481 4.120 -0.000 0.000 0.311 128 V C 0.084 176.067 176.094 -0.185 0.000 1.221 128 V CA -1.257 61.019 62.300 -0.040 0.000 1.060 128 V CB 2.081 33.876 31.823 -0.046 0.000 1.164 128 V HN 0.362 nan 8.190 nan 0.000 0.466 129 K N 2.906 123.165 120.400 -0.236 0.000 2.485 129 K HA 0.136 4.456 4.320 -0.000 0.000 0.277 129 K C -1.756 174.464 176.600 -0.633 0.000 0.990 129 K CA -0.761 55.306 56.287 -0.367 0.000 0.994 129 K CB 0.376 32.733 32.500 -0.239 0.000 0.906 129 K HN 0.440 nan 8.250 nan 0.000 0.488 130 P HA -0.000 nan 4.420 nan 0.000 0.256 130 P C -0.424 176.168 177.300 -1.180 0.000 1.384 130 P CA 0.589 63.144 63.100 -0.908 0.000 0.879 130 P CB 0.041 31.209 31.700 -0.886 0.000 1.403 131 Y N -0.401 119.481 120.300 -0.696 0.000 2.466 131 Y HA 0.131 4.681 4.550 -0.000 0.000 0.272 131 Y C 2.598 178.320 175.900 -0.297 0.000 1.169 131 Y CA 0.013 57.737 58.100 -0.628 0.000 1.285 131 Y CB -0.549 37.730 38.460 -0.302 0.000 1.078 131 Y HN -0.043 nan 8.280 nan 0.000 0.523 132 K N 0.931 121.251 120.400 -0.133 0.000 2.218 132 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 132 K C 1.906 178.508 176.600 0.002 0.000 1.046 132 K CA 1.839 58.098 56.287 -0.046 0.000 0.933 132 K CB -1.346 31.114 32.500 -0.067 0.000 0.728 132 K HN 0.521 nan 8.250 nan 0.000 0.454 133 S N 0.058 115.762 115.700 0.008 0.000 2.547 133 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 133 S C 2.010 176.684 174.600 0.123 0.000 0.980 133 S CA 0.973 59.225 58.200 0.086 0.000 0.941 133 S CB -0.224 63.075 63.200 0.165 0.000 0.763 133 S HN 0.290 nan 8.310 nan 0.000 0.532 134 V N 2.221 122.219 119.914 0.140 0.000 2.307 134 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 134 V C 2.478 178.637 176.094 0.110 0.000 1.045 134 V CA 1.702 64.106 62.300 0.173 0.000 1.024 134 V CB -0.929 31.040 31.823 0.244 0.000 0.651 134 V HN 0.472 nan 8.190 nan 0.000 0.449 135 L N 0.398 121.676 121.223 0.092 0.000 1.991 135 L HA -0.319 4.021 4.340 -0.000 0.000 0.221 135 L C 2.775 179.669 176.870 0.040 0.000 1.079 135 L CA 2.110 56.989 54.840 0.065 0.000 0.778 135 L CB -1.132 40.954 42.059 0.046 0.000 0.893 135 L HN 0.386 nan 8.230 nan 0.000 0.437 136 A N 0.045 122.885 122.820 0.033 0.000 1.859 136 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 136 A C 2.372 179.953 177.584 -0.006 0.000 1.198 136 A CA 2.100 54.146 52.037 0.015 0.000 0.629 136 A CB -0.701 18.309 19.000 0.017 0.000 0.830 136 A HN 0.371 nan 8.150 nan 0.000 0.446 137 R N -0.822 119.669 120.500 -0.014 0.000 2.139 137 R HA -0.121 4.219 4.340 -0.000 0.000 0.243 137 R C 2.026 178.270 176.300 -0.094 0.000 1.145 137 R CA 1.473 57.529 56.100 -0.075 0.000 0.976 137 R CB -0.630 29.623 30.300 -0.079 0.000 0.866 137 R HN 0.447 nan 8.270 nan 0.000 0.449 138 V N 0.190 120.073 119.914 -0.053 0.000 2.255 138 V HA -0.196 3.924 4.120 -0.000 0.000 0.243 138 V C 2.366 178.465 176.094 0.009 0.000 1.038 138 V CA 1.550 63.825 62.300 -0.041 0.000 1.008 138 V CB -0.337 31.498 31.823 0.020 0.000 0.645 138 V HN 0.093 nan 8.190 nan 0.000 0.449 139 V N 0.607 120.527 119.914 0.009 0.000 2.324 139 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 139 V C 1.785 177.885 176.094 0.010 0.000 1.060 139 V CA 2.245 64.552 62.300 0.012 0.000 1.042 139 V CB -0.687 31.142 31.823 0.012 0.000 0.650 139 V HN 0.591 nan 8.190 nan 0.000 0.450 140 D N -2.035 118.360 120.400 -0.009 0.000 2.328 140 D HA 0.036 4.676 4.640 -0.000 0.000 0.226 140 D C 0.827 177.102 176.300 -0.042 0.000 1.066 140 D CA 0.079 54.064 54.000 -0.025 0.000 0.861 140 D CB -0.430 40.343 40.800 -0.046 0.000 0.912 140 D HN 0.384 nan 8.370 nan 0.000 0.521 141 H N 1.458 120.457 119.070 -0.117 0.000 3.082 141 H HA 0.011 4.567 4.556 -0.000 0.000 0.275 141 H C 1.172 176.435 175.328 -0.108 0.000 1.032 141 H CA 0.398 56.339 56.048 -0.178 0.000 1.477 141 H CB 0.607 30.180 29.762 -0.315 0.000 1.520 141 H HN 0.033 nan 8.280 nan 0.000 0.521 142 E N 2.714 122.962 120.200 0.080 0.000 2.197 142 E HA -0.215 4.135 4.350 -0.000 0.000 0.205 142 E C 0.410 177.137 176.600 0.211 0.000 1.029 142 E CA 1.967 58.435 56.400 0.114 0.000 0.828 142 E CB 0.306 30.031 29.700 0.042 0.000 0.737 142 E HN 0.663 nan 8.360 nan 0.000 0.464 143 D N -0.879 119.760 120.400 0.397 0.000 2.368 143 D HA 0.166 4.806 4.640 -0.000 0.000 0.218 143 D C -0.423 175.951 176.300 0.124 0.000 1.112 143 D CA 0.153 54.260 54.000 0.179 0.000 0.834 143 D CB 0.501 41.417 40.800 0.192 0.000 0.953 143 D HN 0.140 nan 8.370 nan 0.000 0.505 144 A N 1.578 124.449 122.820 0.085 0.000 2.322 144 A HA 0.389 4.709 4.320 -0.000 0.000 0.269 144 A C 0.124 177.766 177.584 0.096 0.000 1.094 144 A CA -0.391 51.680 52.037 0.056 0.000 0.807 144 A CB 0.388 19.406 19.000 0.030 0.000 1.047 144 A HN 0.308 nan 8.150 nan 0.000 0.487 145 H N 0.346 119.448 119.070 0.052 0.000 2.768 145 H HA 0.432 4.988 4.556 -0.000 0.000 0.371 145 H C -1.669 173.678 175.328 0.032 0.000 1.151 145 H CA -1.012 55.058 56.048 0.036 0.000 1.165 145 H CB 1.213 30.991 29.762 0.026 0.000 1.722 145 H HN 0.541 nan 8.280 nan 0.000 0.543 146 D N 1.998 122.477 120.400 0.131 0.000 2.348 146 D HA 0.151 4.791 4.640 -0.000 0.000 0.253 146 D C -0.002 176.385 176.300 0.145 0.000 1.161 146 D CA 0.418 54.463 54.000 0.074 0.000 0.876 146 D CB 2.130 42.968 40.800 0.063 0.000 1.160 146 D HN 0.581 nan 8.370 nan 0.000 0.459 147 E N 1.400 121.648 120.200 0.080 0.000 2.433 147 E HA 0.449 4.799 4.350 -0.000 0.000 0.273 147 E C -1.170 175.460 176.600 0.050 0.000 0.950 147 E CA -0.764 55.702 56.400 0.111 0.000 0.796 147 E CB 1.811 31.586 29.700 0.125 0.000 1.330 147 E HN 0.172 nan 8.360 nan 0.000 0.455 148 I N 2.587 123.185 120.570 0.047 0.000 2.433 148 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 148 I C -0.245 175.888 176.117 0.027 0.000 1.001 148 I CA -0.546 60.770 61.300 0.026 0.000 1.119 148 I CB 1.420 39.431 38.000 0.019 0.000 1.289 148 I HN 0.691 nan 8.210 nan 0.000 0.438 149 M N 5.177 124.790 119.600 0.021 0.000 2.294 149 M HA 0.465 4.945 4.480 -0.000 0.000 0.335 149 M C -0.066 176.254 176.300 0.033 0.000 1.079 149 M CA -0.448 54.867 55.300 0.026 0.000 0.982 149 M CB 1.458 34.068 32.600 0.017 0.000 1.651 149 M HN 0.724 nan 8.290 nan 0.000 0.437 150 Q N 3.166 122.987 119.800 0.035 0.000 2.349 150 Q HA 0.370 4.710 4.340 -0.000 0.000 0.254 150 Q C -1.592 174.438 176.000 0.050 0.000 0.980 150 Q CA -0.468 55.357 55.803 0.037 0.000 0.924 150 Q CB 0.665 29.419 28.738 0.026 0.000 1.209 150 Q HN 0.827 nan 8.270 nan 0.000 0.445 151 D N 0.896 121.344 120.400 0.080 0.000 2.375 151 D HA 0.288 4.928 4.640 -0.000 0.000 0.247 151 D C 0.356 176.724 176.300 0.113 0.000 1.061 151 D CA -0.555 53.517 54.000 0.120 0.000 0.834 151 D CB 1.195 42.122 40.800 0.213 0.000 1.247 151 D HN 0.441 nan 8.370 nan 0.000 0.489 152 N N 2.931 121.669 118.700 0.064 0.000 2.443 152 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 152 N C 1.016 176.523 175.510 -0.005 0.000 1.037 152 N CA 0.836 53.894 53.050 0.013 0.000 0.896 152 N CB 0.351 38.818 38.487 -0.033 0.000 0.959 152 N HN 0.583 nan 8.380 nan 0.000 0.442 153 L N -1.879 119.381 121.223 0.062 0.000 2.547 153 L HA 0.199 4.539 4.340 -0.000 0.000 0.218 153 L C 0.901 177.719 176.870 -0.086 0.000 1.048 153 L CA 0.262 55.053 54.840 -0.082 0.000 0.859 153 L CB 0.046 41.952 42.059 -0.255 0.000 1.128 153 L HN -0.082 nan 8.230 nan 0.000 0.483 154 F N 0.258 120.239 119.950 0.052 0.000 2.717 154 F HA 0.441 4.968 4.527 -0.000 0.000 0.295 154 F C 1.554 177.449 175.800 0.159 0.000 1.117 154 F CA 0.301 58.389 58.000 0.146 0.000 1.361 154 F CB -0.188 38.930 39.000 0.197 0.000 1.112 154 F HN 0.103 nan 8.300 nan 0.000 0.594 155 G N 0.370 109.327 108.800 0.261 0.000 2.632 155 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.224 155 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.224 155 G C -1.015 173.951 174.900 0.110 0.000 1.341 155 G CA -0.793 44.386 45.100 0.133 0.000 0.880 155 G HN 0.041 nan 8.290 nan 0.000 0.566 156 D N 0.635 121.058 120.400 0.037 0.000 2.472 156 D HA 0.393 5.033 4.640 -0.000 0.000 0.248 156 D C 0.624 176.923 176.300 -0.001 0.000 1.174 156 D CA 0.793 54.800 54.000 0.012 0.000 0.883 156 D CB 0.469 41.259 40.800 -0.017 0.000 1.149 156 D HN 0.531 nan 8.370 nan 0.000 0.488 157 L N 2.813 124.047 121.223 0.017 0.000 2.362 157 L HA 0.301 4.641 4.340 -0.000 0.000 0.271 157 L C 0.232 177.103 176.870 0.002 0.000 1.002 157 L CA -1.078 53.770 54.840 0.013 0.000 0.818 157 L CB 1.609 43.686 42.059 0.029 0.000 1.298 157 L HN 0.125 nan 8.230 nan 0.000 0.420 158 N N 2.714 121.413 118.700 -0.003 0.000 2.430 158 N HA 0.329 5.069 4.740 -0.000 0.000 0.265 158 N C -0.691 174.821 175.510 0.003 0.000 1.100 158 N CA -0.114 52.937 53.050 0.001 0.000 0.961 158 N CB 1.828 40.315 38.487 0.001 0.000 1.075 158 N HN 0.342 nan 8.380 nan 0.000 0.478 159 V N -0.403 119.509 119.914 -0.003 0.000 2.656 159 V HA 0.495 4.615 4.120 -0.000 0.000 0.307 159 V C -0.102 175.969 176.094 -0.037 0.000 1.051 159 V CA -1.093 61.198 62.300 -0.016 0.000 0.893 159 V CB 2.283 34.093 31.823 -0.021 0.000 0.999 159 V HN 0.264 nan 8.190 nan 0.000 0.426 160 K N 2.693 123.072 120.400 -0.036 0.000 2.276 160 K HA 0.675 4.995 4.320 -0.000 0.000 0.283 160 K C -0.909 175.626 176.600 -0.109 0.000 1.044 160 K CA -0.260 55.990 56.287 -0.060 0.000 0.944 160 K CB 1.743 34.232 32.500 -0.018 0.000 1.012 160 K HN 0.715 nan 8.250 nan 0.000 0.472 161 V N 4.389 124.139 119.914 -0.273 0.000 2.577 161 V HA 0.197 4.317 4.120 -0.000 0.000 0.303 161 V C -1.242 174.695 176.094 -0.262 0.000 1.042 161 V CA -1.030 61.074 62.300 -0.326 0.000 0.872 161 V CB 1.482 32.982 31.823 -0.537 0.000 0.998 161 V HN 0.607 nan 8.190 nan 0.000 0.423 162 Y N 5.497 125.697 120.300 -0.166 0.000 2.356 162 Y HA 0.603 5.153 4.550 -0.000 0.000 0.334 162 Y C 0.244 176.146 175.900 0.003 0.000 0.958 162 Y CA -1.048 56.950 58.100 -0.169 0.000 1.196 162 Y CB 1.096 39.342 38.460 -0.358 0.000 1.137 162 Y HN 0.577 nan 8.280 nan 0.000 0.485 163 R N 5.267 125.478 120.500 -0.480 0.000 2.204 163 R HA 0.220 4.560 4.340 -0.000 0.000 0.341 163 R C -0.469 175.400 176.300 -0.719 0.000 1.035 163 R CA -0.578 55.281 56.100 -0.403 0.000 0.887 163 R CB 1.075 31.300 30.300 -0.125 0.000 1.114 163 R HN 0.676 nan 8.270 nan 0.000 0.473 164 Q N 2.293 121.724 119.800 -0.614 0.000 2.314 164 Q HA 0.126 4.466 4.340 -0.000 0.000 0.258 164 Q C -0.474 175.407 176.000 -0.199 0.000 0.954 164 Q CA 0.203 55.768 55.803 -0.398 0.000 0.890 164 Q CB 1.117 29.795 28.738 -0.101 0.000 1.210 164 Q HN 0.662 nan 8.270 nan 0.000 0.410 165 T N -0.437 114.062 114.554 -0.092 0.000 2.896 165 T HA 0.874 5.224 4.350 -0.000 0.000 0.297 165 T C -1.152 173.570 174.700 0.037 0.000 1.108 165 T CA -0.829 61.234 62.100 -0.062 0.000 1.004 165 T CB 1.881 70.716 68.868 -0.054 0.000 1.159 165 T HN 0.608 nan 8.240 nan 0.000 0.499 166 A N 1.057 123.879 122.820 0.002 0.000 2.498 166 A HA 0.713 5.033 4.320 -0.000 0.000 0.298 166 A C -1.748 175.907 177.584 0.117 0.000 1.075 166 A CA -0.948 51.131 52.037 0.070 0.000 0.714 166 A CB 1.334 20.253 19.000 -0.135 0.000 1.299 166 A HN 0.979 nan 8.150 nan 0.000 0.407 167 Y N 1.696 122.033 120.300 0.063 0.000 2.327 167 Y HA 0.633 5.182 4.550 -0.000 0.000 0.336 167 Y C -0.667 175.276 175.900 0.072 0.000 1.035 167 Y CA -0.461 57.668 58.100 0.050 0.000 1.165 167 Y CB 0.884 39.355 38.460 0.018 0.000 1.181 167 Y HN 0.586 nan 8.280 nan 0.000 0.494 168 L N 8.038 128.962 121.223 -0.499 0.000 2.529 168 L HA 0.266 4.606 4.340 -0.000 0.000 0.260 168 L C -0.641 175.820 176.870 -0.681 0.000 0.997 168 L CA -0.383 54.096 54.840 -0.601 0.000 0.885 168 L CB 0.300 42.069 42.059 -0.483 0.000 1.185 168 L HN 1.047 nan 8.230 nan 0.000 0.442 169 H N 2.224 121.079 119.070 -0.358 0.000 2.958 169 H HA -0.224 4.332 4.556 -0.000 0.000 0.274 169 H C 1.234 176.380 175.328 -0.304 0.000 1.184 169 H CA 0.787 56.710 56.048 -0.208 0.000 1.143 169 H CB -0.983 28.705 29.762 -0.122 0.000 1.297 169 H HN 1.020 nan 8.280 nan 0.000 0.356 170 G N -0.292 108.059 108.800 -0.749 0.000 2.232 170 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.226 170 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.226 170 G C 0.011 174.674 174.900 -0.396 0.000 0.996 170 G CA 0.047 44.858 45.100 -0.481 0.000 0.626 170 G HN 0.586 nan 8.290 nan 0.000 0.509 171 N N 0.719 119.192 118.700 -0.379 0.000 2.422 171 N HA 0.469 5.209 4.740 -0.000 0.000 0.264 171 N C -0.061 175.303 175.510 -0.243 0.000 1.063 171 N CA -0.098 52.830 53.050 -0.204 0.000 0.959 171 N CB 1.365 39.786 38.487 -0.111 0.000 1.087 171 N HN 0.202 nan 8.380 nan 0.000 0.483 172 V N 5.828 125.667 119.914 -0.125 0.000 2.348 172 V HA 0.322 4.442 4.120 -0.000 0.000 0.270 172 V C 0.520 176.565 176.094 -0.082 0.000 1.037 172 V CA -0.671 61.586 62.300 -0.071 0.000 0.872 172 V CB -0.140 31.690 31.823 0.012 0.000 1.002 172 V HN 0.596 nan 8.190 nan 0.000 0.464 173 I N 4.176 124.663 120.570 -0.139 0.000 2.607 173 I HA 0.721 4.891 4.170 -0.000 0.000 0.305 173 I C -2.540 173.430 176.117 -0.245 0.000 0.995 173 I CA -2.791 58.358 61.300 -0.252 0.000 1.148 173 I CB 2.437 40.081 38.000 -0.593 0.000 1.323 173 I HN 0.330 nan 8.210 nan 0.000 0.461 174 P HA 0.281 nan 4.420 nan 0.000 0.287 174 P C -0.438 176.732 177.300 -0.216 0.000 1.294 174 P CA -0.228 62.776 63.100 -0.161 0.000 0.776 174 P CB 1.922 33.585 31.700 -0.061 0.000 0.889 175 L N 2.770 123.868 121.223 -0.208 0.000 2.541 175 L HA 0.265 4.605 4.340 -0.000 0.000 0.189 175 L C 1.215 177.995 176.870 -0.149 0.000 1.374 175 L CA -0.346 54.364 54.840 -0.218 0.000 2.938 175 L CB -0.554 41.312 42.059 -0.321 0.000 2.789 175 L HN 0.307 nan 8.230 nan 0.000 1.068 176 N N 0.628 119.237 118.700 -0.150 0.000 2.499 176 N HA 0.180 4.920 4.740 -0.000 0.000 0.281 176 N C -0.952 174.471 175.510 -0.145 0.000 1.098 176 N CA 0.144 53.095 53.050 -0.166 0.000 0.979 176 N CB 1.400 39.774 38.487 -0.188 0.000 1.121 176 N HN 0.286 nan 8.380 nan 0.000 0.466 177 T N 2.622 117.050 114.554 -0.209 0.000 2.791 177 T HA 0.393 4.743 4.350 -0.000 0.000 0.288 177 T C -0.284 174.339 174.700 -0.129 0.000 0.999 177 T CA -0.440 61.598 62.100 -0.104 0.000 0.952 177 T CB 0.087 68.900 68.868 -0.093 0.000 0.938 177 T HN 0.161 nan 8.240 nan 0.000 0.444 178 F N 2.938 122.842 119.950 -0.076 0.000 2.394 178 F HA 0.584 5.111 4.527 -0.000 0.000 0.340 178 F C 1.032 176.799 175.800 -0.055 0.000 1.105 178 F CA -0.918 57.058 58.000 -0.040 0.000 1.124 178 F CB 0.875 39.912 39.000 0.062 0.000 1.145 178 F HN 0.089 nan 8.300 nan 0.000 0.505 179 R N 2.089 122.648 120.500 0.098 0.000 2.561 179 R HA 0.662 5.002 4.340 -0.000 0.000 0.297 179 R C -1.645 174.678 176.300 0.039 0.000 0.969 179 R CA -0.862 55.256 56.100 0.030 0.000 0.879 179 R CB 2.020 32.309 30.300 -0.019 0.000 1.178 179 R HN 0.437 nan 8.270 nan 0.000 0.445 180 V N 2.318 122.247 119.914 0.025 0.000 2.462 180 V HA 0.354 4.474 4.120 -0.000 0.000 0.288 180 V C 0.129 176.225 176.094 0.003 0.000 1.020 180 V CA -1.159 61.154 62.300 0.023 0.000 0.857 180 V CB 1.615 33.461 31.823 0.039 0.000 1.013 180 V HN 0.900 nan 8.190 nan 0.000 0.431 181 A N 3.073 125.886 122.820 -0.012 0.000 2.546 181 A HA 0.302 4.622 4.320 -0.000 0.000 0.243 181 A C 1.311 178.902 177.584 0.013 0.000 1.063 181 A CA 1.073 53.104 52.037 -0.011 0.000 0.757 181 A CB 0.425 19.403 19.000 -0.037 0.000 0.991 181 A HN 0.879 nan 8.150 nan 0.000 0.503 182 T N 0.454 115.020 114.554 0.020 0.000 3.022 182 T HA 0.047 4.397 4.350 -0.000 0.000 0.250 182 T C 0.162 174.888 174.700 0.045 0.000 1.060 182 T CA 0.509 62.625 62.100 0.027 0.000 1.013 182 T CB -0.383 68.496 68.868 0.019 0.000 0.982 182 T HN 0.657 nan 8.240 nan 0.000 0.508 183 D N 2.346 122.786 120.400 0.066 0.000 2.619 183 D HA 0.166 4.806 4.640 -0.000 0.000 0.224 183 D C 1.161 177.545 176.300 0.141 0.000 1.133 183 D CA 0.020 54.082 54.000 0.103 0.000 1.017 183 D CB 0.937 41.809 40.800 0.119 0.000 1.077 183 D HN 0.246 nan 8.370 nan 0.000 0.503 184 T N 1.375 115.985 114.554 0.094 0.000 2.570 184 T HA -0.214 4.136 4.350 -0.000 0.000 0.266 184 T C 1.730 176.486 174.700 0.094 0.000 1.071 184 T CA 1.261 63.410 62.100 0.082 0.000 1.172 184 T CB 0.141 69.042 68.868 0.055 0.000 0.864 184 T HN 0.376 nan 8.240 nan 0.000 0.421 185 E N 0.602 120.858 120.200 0.094 0.000 2.035 185 E HA -0.215 4.135 4.350 -0.000 0.000 0.204 185 E C 1.916 178.580 176.600 0.107 0.000 1.025 185 E CA 1.738 58.191 56.400 0.088 0.000 0.835 185 E CB -1.058 28.695 29.700 0.088 0.000 0.764 185 E HN 0.684 nan 8.360 nan 0.000 0.457 186 Y N 1.630 121.959 120.300 0.049 0.000 2.102 186 Y HA -0.239 4.311 4.550 -0.000 0.000 0.280 186 Y C 2.388 178.347 175.900 0.098 0.000 1.178 186 Y CA 1.726 59.862 58.100 0.060 0.000 1.146 186 Y CB -0.497 37.999 38.460 0.060 0.000 0.968 186 Y HN -0.039 nan 8.280 nan 0.000 0.504 187 L N -0.450 120.800 121.223 0.046 0.000 2.093 187 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 187 L C 3.008 179.890 176.870 0.020 0.000 1.085 187 L CA 1.494 56.368 54.840 0.057 0.000 0.755 187 L CB -0.992 41.154 42.059 0.146 0.000 0.904 187 L HN 0.264 nan 8.230 nan 0.000 0.435 188 R N 0.308 120.820 120.500 0.019 0.000 2.103 188 R HA -0.210 4.129 4.340 -0.000 0.000 0.242 188 R C 1.694 177.983 176.300 -0.018 0.000 1.142 188 R CA 2.170 58.279 56.100 0.015 0.000 0.960 188 R CB -1.481 28.832 30.300 0.021 0.000 0.858 188 R HN 0.411 nan 8.270 nan 0.000 0.439 189 D N -0.121 120.236 120.400 -0.071 0.000 2.074 189 D HA -0.078 4.561 4.640 -0.000 0.000 0.221 189 D C 2.043 178.266 176.300 -0.130 0.000 0.972 189 D CA 0.828 54.774 54.000 -0.091 0.000 0.901 189 D CB -0.497 40.231 40.800 -0.119 0.000 1.047 189 D HN 0.250 nan 8.370 nan 0.000 0.453 190 R N 0.413 120.721 120.500 -0.319 0.000 2.279 190 R HA -0.203 4.137 4.340 -0.000 0.000 0.264 190 R C 2.285 178.444 176.300 -0.235 0.000 1.138 190 R CA 1.080 56.950 56.100 -0.384 0.000 0.981 190 R CB -1.235 28.665 30.300 -0.667 0.000 0.909 190 R HN 0.178 nan 8.270 nan 0.000 0.462 191 V N 0.485 120.340 119.914 -0.099 0.000 2.307 191 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 191 V C 2.586 178.675 176.094 -0.008 0.000 1.045 191 V CA 1.899 64.196 62.300 -0.004 0.000 1.024 191 V CB -0.805 31.097 31.823 0.132 0.000 0.651 191 V HN 0.448 nan 8.190 nan 0.000 0.449 192 A N -0.810 122.009 122.820 -0.001 0.000 1.902 192 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 192 A C 2.047 179.620 177.584 -0.017 0.000 1.181 192 A CA 2.396 54.430 52.037 -0.006 0.000 0.623 192 A CB -0.870 18.127 19.000 -0.005 0.000 0.818 192 A HN 0.748 nan 8.150 nan 0.000 0.443 193 H N -0.189 118.819 119.070 -0.104 0.000 2.253 193 H HA -0.088 4.468 4.556 -0.000 0.000 0.296 193 H C 1.866 177.122 175.328 -0.121 0.000 1.067 193 H CA 2.287 58.267 56.048 -0.113 0.000 1.245 193 H CB -0.269 29.405 29.762 -0.146 0.000 1.364 193 H HN 0.334 nan 8.280 nan 0.000 0.494 194 L N 0.114 121.361 121.223 0.039 0.000 2.079 194 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 194 L C 2.839 179.674 176.870 -0.059 0.000 1.081 194 L CA 1.418 56.226 54.840 -0.052 0.000 0.752 194 L CB -0.478 41.459 42.059 -0.204 0.000 0.896 194 L HN 0.354 nan 8.230 nan 0.000 0.433 195 R N -0.373 120.101 120.500 -0.043 0.000 2.091 195 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 195 R C 2.089 178.364 176.300 -0.042 0.000 1.136 195 R CA 2.084 58.169 56.100 -0.025 0.000 0.959 195 R CB -0.185 30.109 30.300 -0.011 0.000 0.856 195 R HN 0.277 nan 8.270 nan 0.000 0.437 196 T N -0.144 114.367 114.554 -0.072 0.000 2.939 196 T HA -0.055 4.295 4.350 -0.000 0.000 0.254 196 T C 1.476 176.117 174.700 -0.098 0.000 1.041 196 T CA 0.911 62.958 62.100 -0.089 0.000 1.142 196 T CB 0.025 68.820 68.868 -0.121 0.000 0.874 196 T HN 0.364 nan 8.240 nan 0.000 0.452 197 E N 0.279 120.404 120.200 -0.125 0.000 2.268 197 E HA 0.010 4.360 4.350 -0.000 0.000 0.195 197 E C 1.314 177.880 176.600 -0.057 0.000 0.995 197 E CA 0.732 57.072 56.400 -0.100 0.000 0.836 197 E CB 0.071 29.726 29.700 -0.075 0.000 0.763 197 E HN 0.430 nan 8.360 nan 0.000 0.491 198 L N -1.527 119.666 121.223 -0.050 0.000 3.039 198 L HA 0.365 4.705 4.340 -0.000 0.000 0.269 198 L C 0.590 177.446 176.870 -0.023 0.000 1.169 198 L CA -0.037 54.782 54.840 -0.036 0.000 0.986 198 L CB 1.043 43.075 42.059 -0.044 0.000 1.377 198 L HN 0.106 nan 8.230 nan 0.000 0.575 199 G N 0.600 109.384 108.800 -0.026 0.000 2.862 199 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 199 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 199 G C 0.771 175.671 174.900 -0.000 0.000 1.134 199 G CA -0.169 44.922 45.100 -0.014 0.000 0.791 199 G HN 0.190 nan 8.290 nan 0.000 0.592 200 A N 2.347 125.169 122.820 0.003 0.000 1.896 200 A HA 0.070 4.390 4.320 -0.000 0.000 0.220 200 A C 2.846 180.448 177.584 0.029 0.000 1.206 200 A CA 3.955 56.002 52.037 0.016 0.000 0.647 200 A CB -1.225 17.782 19.000 0.011 0.000 0.828 200 A HN 2.490 nan 8.150 nan 0.000 0.455 201 K N -0.873 119.542 120.400 0.025 0.000 2.001 201 K HA 0.021 4.340 4.320 -0.000 0.000 0.214 201 K C 2.526 179.155 176.600 0.049 0.000 1.050 201 K CA 2.560 58.866 56.287 0.033 0.000 0.934 201 K CB -1.634 30.881 32.500 0.025 0.000 0.718 201 K HN 1.143 nan 8.250 nan 0.000 0.443 202 A N 0.870 123.716 122.820 0.044 0.000 1.851 202 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 202 A C 2.383 180.025 177.584 0.096 0.000 1.195 202 A CA 1.747 53.820 52.037 0.060 0.000 0.622 202 A CB -0.635 18.385 19.000 0.034 0.000 0.831 202 A HN 0.508 nan 8.150 nan 0.000 0.444 203 L N -0.612 120.656 121.223 0.075 0.000 2.013 203 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 203 L C 3.103 180.074 176.870 0.168 0.000 1.073 203 L CA 2.913 57.820 54.840 0.111 0.000 0.753 203 L CB -0.723 41.376 42.059 0.067 0.000 0.890 203 L HN 0.585 nan 8.230 nan 0.000 0.432 204 K N -0.657 119.812 120.400 0.115 0.000 2.057 204 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 204 K C 2.083 178.749 176.600 0.109 0.000 1.049 204 K CA 1.882 58.230 56.287 0.101 0.000 0.931 204 K CB -1.580 30.958 32.500 0.063 0.000 0.714 204 K HN 0.613 nan 8.250 nan 0.000 0.440 205 Q N 0.289 120.156 119.800 0.112 0.000 2.096 205 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 205 Q C 2.159 178.249 176.000 0.149 0.000 0.982 205 Q CA 2.138 58.004 55.803 0.105 0.000 0.850 205 Q CB -1.074 27.726 28.738 0.104 0.000 0.901 205 Q HN 0.938 nan 8.270 nan 0.000 0.422 206 H N -0.575 118.576 119.070 0.135 0.000 2.321 206 H HA -0.030 4.526 4.556 -0.000 0.000 0.300 206 H C 1.812 177.283 175.328 0.238 0.000 1.087 206 H CA 1.651 57.842 56.048 0.238 0.000 1.319 206 H CB 0.098 29.993 29.762 0.223 0.000 1.379 206 H HN 0.384 nan 8.280 nan 0.000 0.501 207 L N 1.677 123.042 121.223 0.237 0.000 2.456 207 L HA -0.110 4.230 4.340 -0.000 0.000 0.224 207 L C 3.111 179.979 176.870 -0.003 0.000 1.148 207 L CA 1.708 56.629 54.840 0.134 0.000 0.825 207 L CB -1.485 40.676 42.059 0.170 0.000 0.937 207 L HN 0.491 nan 8.230 nan 0.000 0.450 208 Q N -0.274 119.514 119.800 -0.021 0.000 2.084 208 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 208 Q C 2.495 178.390 176.000 -0.175 0.000 0.978 208 Q CA 2.084 57.849 55.803 -0.065 0.000 0.844 208 Q CB -0.652 28.062 28.738 -0.040 0.000 0.898 208 Q HN 0.576 nan 8.270 nan 0.000 0.426 209 R N -2.237 118.058 120.500 -0.341 0.000 2.167 209 R HA 0.111 4.451 4.340 -0.000 0.000 0.201 209 R C 0.781 176.605 176.300 -0.793 0.000 1.024 209 R CA 0.586 56.294 56.100 -0.654 0.000 1.053 209 R CB 0.481 30.159 30.300 -1.037 0.000 0.987 209 R HN 0.594 nan 8.270 nan 0.000 0.493 210 Y N 0.760 120.898 120.300 -0.270 0.000 2.658 210 Y HA 0.276 4.826 4.550 -0.000 0.000 0.276 210 Y C -0.059 175.752 175.900 -0.149 0.000 1.167 210 Y CA -0.807 57.142 58.100 -0.251 0.000 1.230 210 Y CB -0.085 38.119 38.460 -0.426 0.000 1.144 210 Y HN -0.002 nan 8.280 nan 0.000 0.529 211 N N 3.009 121.684 118.700 -0.041 0.000 2.414 211 N HA -0.040 4.700 4.740 -0.000 0.000 0.268 211 N C -1.884 173.578 175.510 -0.080 0.000 1.286 211 N CA -0.782 52.250 53.050 -0.030 0.000 0.896 211 N CB 1.209 39.681 38.487 -0.025 0.000 1.093 211 N HN 0.094 nan 8.380 nan 0.000 0.480 212 P HA -0.120 nan 4.420 nan 0.000 0.218 212 P C -0.661 176.587 177.300 -0.086 0.000 1.147 212 P CA 1.362 64.363 63.100 -0.165 0.000 0.827 212 P CB 0.165 31.683 31.700 -0.303 0.000 0.778 213 D N 0.362 120.723 120.400 -0.065 0.000 2.485 213 D HA 0.243 4.883 4.640 -0.000 0.000 0.229 213 D C 0.521 176.803 176.300 -0.030 0.000 1.101 213 D CA -0.097 53.888 54.000 -0.025 0.000 0.906 213 D CB 0.824 41.621 40.800 -0.005 0.000 1.019 213 D HN 0.198 nan 8.370 nan 0.000 0.516 214 R N 0.097 120.566 120.500 -0.052 0.000 2.766 214 R HA 0.634 4.974 4.340 -0.000 0.000 0.270 214 R C -1.308 174.868 176.300 -0.208 0.000 1.035 214 R CA -0.784 55.248 56.100 -0.113 0.000 0.911 214 R CB 0.918 31.137 30.300 -0.135 0.000 1.243 214 R HN 0.047 nan 8.270 nan 0.000 0.460 215 I N 1.258 121.601 120.570 -0.378 0.000 2.362 215 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 215 I C -0.750 174.957 176.117 -0.684 0.000 0.994 215 I CA -0.717 60.174 61.300 -0.683 0.000 1.158 215 I CB 1.874 39.252 38.000 -1.037 0.000 1.315 215 I HN 0.487 nan 8.210 nan 0.000 0.451 216 D N 6.217 126.314 120.400 -0.504 0.000 2.347 216 D HA 0.217 4.857 4.640 -0.000 0.000 0.235 216 D C 0.041 176.110 176.300 -0.385 0.000 1.149 216 D CA -0.295 53.494 54.000 -0.352 0.000 0.850 216 D CB 0.973 41.657 40.800 -0.194 0.000 1.061 216 D HN 0.402 nan 8.370 nan 0.000 0.487 217 H N 0.783 119.745 119.070 -0.180 0.000 2.597 217 H HA 0.083 4.639 4.556 -0.000 0.000 0.370 217 H C 0.605 175.866 175.328 -0.112 0.000 1.281 217 H CA 0.135 56.081 56.048 -0.170 0.000 1.422 217 H CB 0.719 30.389 29.762 -0.155 0.000 1.524 217 H HN 0.182 nan 8.280 nan 0.000 0.607 218 T N 2.565 117.150 114.554 0.052 0.000 2.891 218 T HA -0.129 4.221 4.350 -0.000 0.000 0.296 218 T C 1.011 175.760 174.700 0.083 0.000 1.025 218 T CA 0.020 62.137 62.100 0.029 0.000 1.149 218 T CB -0.128 68.730 68.868 -0.016 0.000 1.007 218 T HN 0.387 nan 8.240 nan 0.000 0.528 219 N N 1.796 120.590 118.700 0.157 0.000 2.447 219 N HA 0.041 4.781 4.740 -0.000 0.000 0.263 219 N C 1.267 176.830 175.510 0.088 0.000 1.226 219 N CA 0.127 53.245 53.050 0.113 0.000 0.906 219 N CB 0.802 39.349 38.487 0.101 0.000 1.060 219 N HN 0.716 nan 8.380 nan 0.000 0.468 220 A N 3.191 126.020 122.820 0.015 0.000 2.032 220 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 220 A C 2.085 179.651 177.584 -0.031 0.000 1.165 220 A CA 2.125 54.158 52.037 -0.006 0.000 0.645 220 A CB -0.757 18.228 19.000 -0.024 0.000 0.807 220 A HN 0.832 nan 8.150 nan 0.000 0.453 221 S N -1.898 113.743 115.700 -0.098 0.000 2.500 221 S HA -0.146 4.324 4.470 -0.000 0.000 0.239 221 S C 1.416 175.888 174.600 -0.212 0.000 0.989 221 S CA 1.195 59.284 58.200 -0.186 0.000 0.951 221 S CB -0.759 62.273 63.200 -0.281 0.000 0.759 221 S HN 0.674 nan 8.310 nan 0.000 0.523 222 Y N 0.812 121.096 120.300 -0.028 0.000 2.462 222 Y HA 0.408 4.958 4.550 -0.000 0.000 0.261 222 Y C 1.873 177.754 175.900 -0.033 0.000 1.146 222 Y CA -0.392 57.694 58.100 -0.024 0.000 1.283 222 Y CB -0.076 38.378 38.460 -0.010 0.000 1.090 222 Y HN 0.198 nan 8.280 nan 0.000 0.526 223 L N 0.316 121.592 121.223 0.088 0.000 2.079 223 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 223 L C -0.709 176.154 176.870 -0.012 0.000 1.081 223 L CA 1.186 56.035 54.840 0.014 0.000 0.752 223 L CB -1.522 40.521 42.059 -0.027 0.000 0.896 223 L HN 0.170 nan 8.230 nan 0.000 0.433 224 P HA -0.184 nan 4.420 nan 0.000 0.215 224 P C 1.835 179.130 177.300 -0.008 0.000 1.157 224 P CA 1.496 64.588 63.100 -0.014 0.000 0.863 224 P CB -0.059 31.634 31.700 -0.012 0.000 0.787 225 I N -3.992 116.590 120.570 0.020 0.000 2.439 225 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 225 I C 2.058 178.144 176.117 -0.051 0.000 1.139 225 I CA 1.490 62.797 61.300 0.010 0.000 1.438 225 I CB -0.954 37.070 38.000 0.040 0.000 1.085 225 I HN -0.140 nan 8.210 nan 0.000 0.427 226 I N 1.577 122.121 120.570 -0.043 0.000 2.252 226 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 226 I C 2.656 178.672 176.117 -0.168 0.000 1.102 226 I CA 1.468 62.703 61.300 -0.109 0.000 1.385 226 I CB -0.348 37.667 38.000 0.025 0.000 1.064 226 I HN 0.194 nan 8.210 nan 0.000 0.414 227 K N 0.570 120.890 120.400 -0.133 0.000 2.057 227 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 227 K C 1.663 178.187 176.600 -0.127 0.000 1.049 227 K CA 1.464 57.657 56.287 -0.156 0.000 0.931 227 K CB -0.180 32.254 32.500 -0.110 0.000 0.714 227 K HN 0.300 nan 8.250 nan 0.000 0.440 228 D N -0.143 120.211 120.400 -0.077 0.000 2.144 228 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 228 D C 1.833 178.084 176.300 -0.081 0.000 0.984 228 D CA 1.062 55.037 54.000 -0.042 0.000 0.834 228 D CB -0.307 40.496 40.800 0.006 0.000 0.955 228 D HN 0.350 nan 8.370 nan 0.000 0.465 229 H N 0.671 119.591 119.070 -0.249 0.000 2.353 229 H HA -0.027 4.529 4.556 -0.000 0.000 0.300 229 H C 2.351 177.445 175.328 -0.390 0.000 1.090 229 H CA 0.716 56.536 56.048 -0.379 0.000 1.327 229 H CB -0.039 29.283 29.762 -0.734 0.000 1.383 229 H HN 0.099 nan 8.280 nan 0.000 0.508 230 L N 0.451 121.347 121.223 -0.546 0.000 2.083 230 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 230 L C 2.267 178.918 176.870 -0.364 0.000 1.083 230 L CA 1.439 55.868 54.840 -0.686 0.000 0.752 230 L CB -0.401 41.040 42.059 -1.030 0.000 0.899 230 L HN 0.377 nan 8.230 nan 0.000 0.433 231 N N -0.563 118.051 118.700 -0.143 0.000 2.166 231 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 231 N C 1.260 176.801 175.510 0.052 0.000 1.019 231 N CA 1.118 54.211 53.050 0.071 0.000 0.856 231 N CB 0.036 38.558 38.487 0.058 0.000 0.993 231 N HN 0.307 nan 8.380 nan 0.000 0.426 232 D N 0.922 121.270 120.400 -0.088 0.000 2.144 232 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 232 D C 2.016 178.253 176.300 -0.105 0.000 0.978 232 D CA 0.656 54.608 54.000 -0.080 0.000 0.833 232 D CB -0.246 40.498 40.800 -0.093 0.000 0.961 232 D HN 0.258 nan 8.370 nan 0.000 0.470 233 L N -0.222 120.859 121.223 -0.238 0.000 2.046 233 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 233 L C 2.455 179.340 176.870 0.024 0.000 1.077 233 L CA 0.932 55.678 54.840 -0.156 0.000 0.747 233 L CB -0.435 41.472 42.059 -0.253 0.000 0.896 233 L HN 0.041 nan 8.230 nan 0.000 0.432 234 Y N 1.123 121.423 120.300 -0.001 0.000 2.097 234 Y HA -0.372 4.178 4.550 -0.000 0.000 0.282 234 Y C 2.917 178.867 175.900 0.082 0.000 1.152 234 Y CA 2.586 60.761 58.100 0.125 0.000 1.136 234 Y CB -0.675 37.928 38.460 0.239 0.000 0.975 234 Y HN 0.066 nan 8.280 nan 0.000 0.498 235 R N 0.573 121.110 120.500 0.061 0.000 2.103 235 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 235 R C 2.088 178.342 176.300 -0.077 0.000 1.142 235 R CA 2.287 58.368 56.100 -0.032 0.000 0.960 235 R CB -1.482 28.844 30.300 0.044 0.000 0.858 235 R HN 0.726 nan 8.270 nan 0.000 0.439 236 Q N -0.543 119.232 119.800 -0.042 0.000 1.993 236 Q HA -0.001 4.339 4.340 -0.000 0.000 0.202 236 Q C 2.745 178.721 176.000 -0.040 0.000 0.984 236 Q CA 1.434 57.218 55.803 -0.031 0.000 0.837 236 Q CB -0.325 28.403 28.738 -0.015 0.000 0.902 236 Q HN 0.663 nan 8.270 nan 0.000 0.423 237 A N 1.684 124.479 122.820 -0.043 0.000 2.042 237 A HA -0.197 4.123 4.320 -0.000 0.000 0.222 237 A C 1.968 179.585 177.584 0.055 0.000 1.167 237 A CA 1.600 53.635 52.037 -0.004 0.000 0.649 237 A CB -1.043 17.975 19.000 0.029 0.000 0.809 237 A HN 0.603 nan 8.150 nan 0.000 0.457 238 I N -3.107 117.385 120.570 -0.131 0.000 3.749 238 I HA 0.197 4.367 4.170 -0.000 0.000 0.314 238 I C 0.168 176.282 176.117 -0.005 0.000 1.278 238 I CA -0.394 60.833 61.300 -0.122 0.000 1.158 238 I CB -0.268 37.520 38.000 -0.355 0.000 1.018 238 I HN -0.035 nan 8.210 nan 0.000 0.435 239 S N 1.607 117.334 115.700 0.044 0.000 2.568 239 S HA 0.042 4.512 4.470 -0.000 0.000 0.282 239 S C 1.412 176.082 174.600 0.116 0.000 1.338 239 S CA 0.329 58.555 58.200 0.044 0.000 1.045 239 S CB 1.150 64.360 63.200 0.016 0.000 0.873 239 S HN 0.688 nan 8.310 nan 0.000 0.516 240 S N 0.546 116.286 115.700 0.066 0.000 2.548 240 S HA 0.025 4.495 4.470 -0.000 0.000 0.215 240 S C 0.418 175.050 174.600 0.053 0.000 0.976 240 S CA 0.019 58.265 58.200 0.076 0.000 0.908 240 S CB -0.048 63.172 63.200 0.034 0.000 0.781 240 S HN 0.811 nan 8.310 nan 0.000 0.519 241 D N 1.238 121.655 120.400 0.029 0.000 2.980 241 D HA 0.264 4.904 4.640 -0.000 0.000 0.333 241 D C -0.337 175.958 176.300 -0.008 0.000 1.356 241 D CA -0.430 53.576 54.000 0.010 0.000 0.847 241 D CB -0.282 40.522 40.800 0.006 0.000 1.122 241 D HN 0.320 nan 8.370 nan 0.000 0.475 242 L N 1.248 122.455 121.223 -0.027 0.000 2.325 242 L HA 0.297 4.637 4.340 -0.000 0.000 0.279 242 L C 1.168 177.999 176.870 -0.065 0.000 1.054 242 L CA -0.741 54.063 54.840 -0.060 0.000 0.804 242 L CB 1.743 43.730 42.059 -0.120 0.000 1.200 242 L HN 0.126 nan 8.230 nan 0.000 0.436 243 S N 1.184 116.853 115.700 -0.051 0.000 2.608 243 S HA 0.023 4.493 4.470 -0.000 0.000 0.261 243 S C 0.755 175.318 174.600 -0.061 0.000 1.314 243 S CA -0.296 57.878 58.200 -0.043 0.000 0.992 243 S CB 1.084 64.267 63.200 -0.029 0.000 0.935 243 S HN 0.777 nan 8.310 nan 0.000 0.564 244 Q N 0.612 120.384 119.800 -0.048 0.000 2.170 244 Q HA -0.113 4.226 4.340 -0.000 0.000 0.203 244 Q C 2.137 178.114 176.000 -0.039 0.000 0.976 244 Q CA 1.452 57.225 55.803 -0.048 0.000 0.858 244 Q CB -0.685 28.036 28.738 -0.028 0.000 0.907 244 Q HN 0.912 nan 8.270 nan 0.000 0.433 245 A N 1.036 123.838 122.820 -0.029 0.000 1.841 245 A HA -0.223 4.096 4.320 -0.000 0.000 0.214 245 A C 1.802 179.371 177.584 -0.024 0.000 1.195 245 A CA 1.615 53.640 52.037 -0.020 0.000 0.611 245 A CB -0.631 18.359 19.000 -0.016 0.000 0.835 245 A HN 0.518 nan 8.150 nan 0.000 0.443 246 E N -0.726 119.454 120.200 -0.033 0.000 2.097 246 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 246 E C 1.953 178.523 176.600 -0.049 0.000 1.000 246 E CA 1.324 57.703 56.400 -0.035 0.000 0.804 246 E CB -0.317 29.360 29.700 -0.039 0.000 0.740 246 E HN 0.459 nan 8.360 nan 0.000 0.454 247 L N 1.172 122.342 121.223 -0.088 0.000 1.989 247 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 247 L C 2.085 178.920 176.870 -0.057 0.000 1.071 247 L CA 1.583 56.344 54.840 -0.131 0.000 0.749 247 L CB -0.370 41.543 42.059 -0.243 0.000 0.890 247 L HN 0.137 nan 8.230 nan 0.000 0.431 248 I N -0.855 119.701 120.570 -0.024 0.000 2.286 248 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 248 I C 2.491 178.605 176.117 -0.005 0.000 1.115 248 I CA 1.306 62.621 61.300 0.025 0.000 1.392 248 I CB -1.570 36.467 38.000 0.062 0.000 1.065 248 I HN 0.265 nan 8.210 nan 0.000 0.418 249 S N 1.191 116.886 115.700 -0.007 0.000 2.356 249 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 249 S C 2.137 176.740 174.600 0.006 0.000 1.032 249 S CA 1.152 59.348 58.200 -0.006 0.000 1.005 249 S CB -0.455 62.746 63.200 0.001 0.000 0.867 249 S HN 0.376 nan 8.310 nan 0.000 0.449 250 L N 0.691 121.921 121.223 0.013 0.000 2.083 250 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 250 L C 2.205 179.119 176.870 0.073 0.000 1.083 250 L CA 1.075 55.941 54.840 0.044 0.000 0.752 250 L CB -0.559 41.515 42.059 0.025 0.000 0.899 250 L HN 0.286 nan 8.230 nan 0.000 0.433 251 I N -0.322 120.272 120.570 0.041 0.000 2.252 251 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 251 I C 2.765 178.868 176.117 -0.024 0.000 1.102 251 I CA 1.205 62.545 61.300 0.066 0.000 1.385 251 I CB -0.422 37.626 38.000 0.080 0.000 1.064 251 I HN 0.173 nan 8.210 nan 0.000 0.414 252 A N 0.820 123.472 122.820 -0.280 0.000 1.877 252 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 252 A C 2.402 180.126 177.584 0.233 0.000 1.186 252 A CA 1.491 53.275 52.037 -0.422 0.000 0.620 252 A CB -0.572 18.138 19.000 -0.482 0.000 0.822 252 A HN 0.295 nan 8.150 nan 0.000 0.443 253 R N -0.937 119.698 120.500 0.225 0.000 2.091 253 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 253 R C 2.265 178.890 176.300 0.542 0.000 1.136 253 R CA 1.836 58.173 56.100 0.394 0.000 0.959 253 R CB -0.786 29.714 30.300 0.333 0.000 0.856 253 R HN 0.532 nan 8.270 nan 0.000 0.437 254 T N -0.027 114.742 114.554 0.359 0.000 2.737 254 T HA -0.167 4.183 4.350 -0.000 0.000 0.265 254 T C 1.634 176.577 174.700 0.405 0.000 1.038 254 T CA 1.278 63.561 62.100 0.305 0.000 1.144 254 T CB -0.370 68.659 68.868 0.269 0.000 0.866 254 T HN 0.309 nan 8.240 nan 0.000 0.434 255 H N -0.444 118.826 119.070 0.334 0.000 2.319 255 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 255 H C 2.091 177.570 175.328 0.251 0.000 1.092 255 H CA 1.774 58.049 56.048 0.378 0.000 1.302 255 H CB -0.729 29.332 29.762 0.499 0.000 1.373 255 H HN 0.523 nan 8.280 nan 0.000 0.497 256 W N 0.350 121.715 121.300 0.108 0.000 2.333 256 W HA -0.238 4.422 4.660 0.000 0.000 0.316 256 W C 2.156 178.571 176.519 -0.173 0.000 1.215 256 W CA 2.170 59.297 57.345 -0.363 0.000 1.278 256 W CB -0.989 28.206 29.460 -0.442 0.000 1.154 256 W HN 0.211 nan 8.180 nan 0.000 0.486 257 W N -0.023 121.359 121.300 0.137 0.000 2.381 257 W HA -0.110 4.550 4.660 -0.000 0.000 0.301 257 W C 2.654 179.064 176.519 -0.183 0.000 1.205 257 W CA 2.408 59.701 57.345 -0.088 0.000 1.285 257 W CB -1.183 28.337 29.460 0.101 0.000 1.133 257 W HN -0.025 nan 8.180 nan 0.000 0.521 258 A N 0.315 123.243 122.820 0.180 0.000 1.877 258 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 258 A C 2.047 179.717 177.584 0.143 0.000 1.186 258 A CA 2.442 54.562 52.037 0.138 0.000 0.620 258 A CB -1.320 17.933 19.000 0.421 0.000 0.822 258 A HN 0.194 nan 8.150 nan 0.000 0.443 259 A N -0.603 122.306 122.820 0.147 0.000 1.873 259 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 259 A C 2.418 179.927 177.584 -0.126 0.000 1.186 259 A CA 2.012 54.094 52.037 0.076 0.000 0.616 259 A CB -0.825 18.233 19.000 0.097 0.000 0.823 259 A HN 0.462 nan 8.150 nan 0.000 0.442 260 S N -0.034 115.443 115.700 -0.371 0.000 2.428 260 S HA 0.072 4.542 4.470 -0.000 0.000 0.230 260 S C 2.143 176.557 174.600 -0.309 0.000 1.014 260 S CA 0.938 58.847 58.200 -0.485 0.000 0.957 260 S CB -0.286 62.271 63.200 -1.073 0.000 0.784 260 S HN 0.760 nan 8.310 nan 0.000 0.499 261 A N 1.152 123.837 122.820 -0.225 0.000 1.970 261 A HA 0.255 4.575 4.320 -0.000 0.000 0.216 261 A C 1.003 178.526 177.584 -0.102 0.000 1.170 261 A CA 0.449 52.411 52.037 -0.125 0.000 0.645 261 A CB -0.503 18.460 19.000 -0.060 0.000 0.816 261 A HN 0.397 nan 8.150 nan 0.000 0.447 262 M N -1.756 117.795 119.600 -0.083 0.000 2.516 262 M HA -0.148 4.332 4.480 -0.000 0.000 0.183 262 M C -1.845 174.424 176.300 -0.053 0.000 0.928 262 M CA 0.596 55.855 55.300 -0.067 0.000 0.573 262 M CB -1.343 31.122 32.600 -0.225 0.000 1.126 262 M HN 0.193 nan 8.290 nan 0.000 0.859 263 P HA -0.102 nan 4.420 nan 0.000 0.216 263 P C 0.057 177.357 177.300 0.000 0.000 1.150 263 P CA 1.491 64.525 63.100 -0.110 0.000 0.843 263 P CB 0.212 31.667 31.700 -0.409 0.000 0.787 264 D N -1.923 118.554 120.400 0.128 0.000 2.299 264 D HA 0.145 4.785 4.640 -0.000 0.000 0.243 264 D C 1.173 177.466 176.300 -0.012 0.000 0.982 264 D CA -0.536 53.529 54.000 0.107 0.000 0.924 264 D CB 0.761 41.704 40.800 0.240 0.000 1.238 264 D HN 0.006 nan 8.370 nan 0.000 0.484 265 Q N -0.058 119.709 119.800 -0.054 0.000 2.181 265 Q HA -0.133 4.207 4.340 -0.000 0.000 0.205 265 Q C 0.301 176.167 176.000 -0.223 0.000 0.980 265 Q CA 1.339 57.072 55.803 -0.118 0.000 0.862 265 Q CB 0.210 28.890 28.738 -0.096 0.000 0.905 265 Q HN 0.128 nan 8.270 nan 0.000 0.429 266 R N -2.541 117.772 120.500 -0.313 0.000 2.707 266 R HA 0.400 4.740 4.340 -0.000 0.000 0.272 266 R C -0.272 175.750 176.300 -0.463 0.000 1.011 266 R CA 0.406 56.124 56.100 -0.637 0.000 0.893 266 R CB 1.732 31.193 30.300 -1.398 0.000 1.233 266 R HN 0.096 nan 8.270 nan 0.000 0.464 267 G N 0.491 109.112 108.800 -0.298 0.000 2.175 267 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.265 267 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.265 267 G C 0.720 175.690 174.900 0.117 0.000 0.979 267 G CA 1.011 46.189 45.100 0.131 0.000 0.663 267 G HN 0.538 nan 8.290 nan 0.000 0.533 268 S N 0.233 116.006 115.700 0.123 0.000 2.383 268 S HA -0.011 4.459 4.470 -0.000 0.000 0.229 268 S C 2.800 177.554 174.600 0.257 0.000 1.030 268 S CA 2.010 60.386 58.200 0.294 0.000 1.002 268 S CB -0.377 63.005 63.200 0.304 0.000 0.829 268 S HN 1.467 nan 8.310 nan 0.000 0.467 269 A N 1.541 124.474 122.820 0.189 0.000 1.902 269 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 269 A C 2.368 180.083 177.584 0.218 0.000 1.181 269 A CA 1.726 53.886 52.037 0.206 0.000 0.623 269 A CB -1.080 18.020 19.000 0.166 0.000 0.818 269 A HN 0.527 nan 8.150 nan 0.000 0.443 270 A N -0.048 122.904 122.820 0.221 0.000 1.873 270 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 270 A C 2.090 179.738 177.584 0.106 0.000 1.186 270 A CA 1.843 54.034 52.037 0.256 0.000 0.616 270 A CB -0.461 18.792 19.000 0.422 0.000 0.823 270 A HN 0.530 nan 8.150 nan 0.000 0.442 271 K N -0.036 120.297 120.400 -0.112 0.000 2.063 271 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 271 K C 2.231 178.681 176.600 -0.250 0.000 1.048 271 K CA 1.262 57.221 56.287 -0.547 0.000 0.928 271 K CB -0.351 31.203 32.500 -1.577 0.000 0.713 271 K HN 0.443 nan 8.250 nan 0.000 0.442 272 A N 1.347 124.228 122.820 0.102 0.000 1.898 272 A HA -0.227 4.092 4.320 -0.000 0.000 0.216 272 A C 2.123 179.738 177.584 0.051 0.000 1.181 272 A CA 1.670 53.928 52.037 0.369 0.000 0.620 272 A CB -0.416 18.869 19.000 0.474 0.000 0.819 272 A HN 0.417 nan 8.150 nan 0.000 0.442 273 E N -1.398 118.822 120.200 0.032 0.000 2.072 273 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 273 E C 1.750 178.359 176.600 0.014 0.000 0.985 273 E CA 1.110 57.490 56.400 -0.033 0.000 0.801 273 E CB -0.269 29.583 29.700 0.254 0.000 0.750 273 E HN 0.541 nan 8.360 nan 0.000 0.452 274 F N 1.414 121.284 119.950 -0.134 0.000 2.069 274 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 274 F C 2.122 177.832 175.800 -0.151 0.000 1.113 274 F CA 1.937 59.796 58.000 -0.235 0.000 1.214 274 F CB -0.739 38.046 39.000 -0.358 0.000 0.978 274 F HN 0.109 nan 8.300 nan 0.000 0.474 275 A N 0.380 123.359 122.820 0.265 0.000 1.883 275 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 275 A C 2.447 180.144 177.584 0.189 0.000 1.186 275 A CA 2.182 54.357 52.037 0.229 0.000 0.624 275 A CB -1.677 17.487 19.000 0.274 0.000 0.822 275 A HN 0.558 nan 8.150 nan 0.000 0.444 276 A N 0.105 123.016 122.820 0.151 0.000 1.865 276 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 276 A C 2.244 179.903 177.584 0.126 0.000 1.191 276 A CA 1.764 53.898 52.037 0.161 0.000 0.623 276 A CB -0.569 18.483 19.000 0.085 0.000 0.826 276 A HN 0.596 nan 8.150 nan 0.000 0.444 277 R N -0.472 120.049 120.500 0.035 0.000 2.096 277 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 277 R C 2.438 178.679 176.300 -0.099 0.000 1.127 277 R CA 1.108 57.187 56.100 -0.034 0.000 0.968 277 R CB -0.532 29.697 30.300 -0.118 0.000 0.861 277 R HN 0.511 nan 8.270 nan 0.000 0.440 278 A N 1.755 124.481 122.820 -0.158 0.000 1.877 278 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 278 A C 2.205 179.786 177.584 -0.005 0.000 1.186 278 A CA 1.223 53.172 52.037 -0.147 0.000 0.620 278 A CB -0.493 18.434 19.000 -0.121 0.000 0.822 278 A HN 0.173 nan 8.150 nan 0.000 0.443 279 I N -0.174 120.455 120.570 0.098 0.000 2.264 279 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 279 I C 2.922 179.145 176.117 0.177 0.000 1.111 279 I CA 1.082 62.479 61.300 0.161 0.000 1.382 279 I CB -0.335 37.809 38.000 0.241 0.000 1.060 279 I HN 0.361 nan 8.210 nan 0.000 0.418 280 A N -0.333 122.570 122.820 0.138 0.000 1.898 280 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 280 A C 2.487 180.128 177.584 0.094 0.000 1.181 280 A CA 2.043 54.163 52.037 0.139 0.000 0.620 280 A CB -0.738 18.323 19.000 0.102 0.000 0.819 280 A HN 0.376 nan 8.150 nan 0.000 0.442 281 S N -0.390 115.316 115.700 0.010 0.000 2.423 281 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 281 S C 2.093 176.666 174.600 -0.044 0.000 1.014 281 S CA 1.331 59.506 58.200 -0.042 0.000 0.965 281 S CB -0.443 62.679 63.200 -0.129 0.000 0.785 281 S HN 0.784 nan 8.310 nan 0.000 0.495 282 A N 0.777 123.562 122.820 -0.060 0.000 1.978 282 A HA -0.123 4.196 4.320 -0.000 0.000 0.220 282 A C 1.773 179.224 177.584 -0.222 0.000 1.170 282 A CA 1.435 53.377 52.037 -0.158 0.000 0.636 282 A CB -0.787 18.078 19.000 -0.225 0.000 0.810 282 A HN 0.757 nan 8.150 nan 0.000 0.448 283 H N -1.603 117.456 119.070 -0.018 0.000 2.539 283 H HA 0.247 4.803 4.556 -0.000 0.000 0.269 283 H C 1.613 176.933 175.328 -0.015 0.000 0.980 283 H CA 0.644 56.682 56.048 -0.015 0.000 1.152 283 H CB 0.172 29.928 29.762 -0.010 0.000 1.407 283 H HN 0.646 nan 8.280 nan 0.000 0.564 284 G N 1.302 110.141 108.800 0.064 0.000 2.157 284 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.248 284 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.248 284 G C 0.189 175.112 174.900 0.038 0.000 0.979 284 G CA -0.102 45.018 45.100 0.034 0.000 0.650 284 G HN 0.192 nan 8.290 nan 0.000 0.529 285 I N 0.984 121.589 120.570 0.058 0.000 2.416 285 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 285 I C 0.520 176.651 176.117 0.025 0.000 1.051 285 I CA -0.535 60.790 61.300 0.042 0.000 1.375 285 I CB 1.275 39.307 38.000 0.054 0.000 1.407 285 I HN 0.250 nan 8.210 nan 0.000 0.516 286 E N 6.054 126.266 120.200 0.020 0.000 2.167 286 E HA 0.302 4.652 4.350 -0.000 0.000 0.247 286 E C -1.046 175.563 176.600 0.015 0.000 0.961 286 E CA -0.636 55.782 56.400 0.029 0.000 0.797 286 E CB 0.358 30.086 29.700 0.047 0.000 1.182 286 E HN 0.311 nan 8.360 nan 0.000 0.437 287 L N 6.165 127.389 121.223 0.003 0.000 2.455 287 L HA 0.251 4.590 4.340 -0.000 0.000 0.272 287 L C -1.902 174.929 176.870 -0.066 0.000 1.174 287 L CA -1.536 53.278 54.840 -0.043 0.000 0.869 287 L CB 0.095 42.125 42.059 -0.049 0.000 1.130 287 L HN 0.521 nan 8.230 nan 0.000 0.474 288 P HA 0.276 nan 4.420 nan 0.000 0.276 288 P C -2.773 174.421 177.300 -0.177 0.000 1.252 288 P CA -1.577 61.455 63.100 -0.114 0.000 0.802 288 P CB 0.146 31.779 31.700 -0.112 0.000 1.035 289 P HA 0.111 nan 4.420 nan 0.000 0.272 289 P C -0.220 176.987 177.300 -0.155 0.000 1.240 289 P CA 0.010 63.049 63.100 -0.102 0.000 0.791 289 P CB 0.318 32.011 31.700 -0.012 0.000 0.978 290 F N 0.253 120.185 119.950 -0.030 0.000 2.459 290 F HA 0.154 4.681 4.527 -0.000 0.000 0.346 290 F C 1.980 177.744 175.800 -0.060 0.000 1.128 290 F CA 0.079 58.041 58.000 -0.064 0.000 1.268 290 F CB 0.301 39.271 39.000 -0.050 0.000 1.161 290 F HN 0.111 nan 8.300 nan 0.000 0.583 291 R N 1.651 122.227 120.500 0.126 0.000 2.679 291 R HA -0.045 4.295 4.340 -0.000 0.000 0.268 291 R C 0.260 176.592 176.300 0.053 0.000 1.044 291 R CA -0.485 55.647 56.100 0.053 0.000 1.105 291 R CB 0.088 30.402 30.300 0.024 0.000 0.989 291 R HN 0.546 nan 8.270 nan 0.000 0.447 292 N N 0.808 119.527 118.700 0.032 0.000 2.345 292 N HA -0.090 4.650 4.740 -0.000 0.000 0.243 292 N C 1.014 176.536 175.510 0.020 0.000 1.246 292 N CA 1.699 54.765 53.050 0.027 0.000 0.863 292 N CB 0.767 39.270 38.487 0.028 0.000 1.096 292 N HN 0.738 nan 8.380 nan 0.000 0.446 293 G N 2.464 111.274 108.800 0.016 0.000 2.245 293 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.264 293 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.264 293 G C 0.094 174.980 174.900 -0.022 0.000 0.985 293 G CA 0.376 45.492 45.100 0.027 0.000 0.625 293 G HN 0.736 nan 8.290 nan 0.000 0.536 294 N N 0.500 119.172 118.700 -0.047 0.000 2.589 294 N HA 0.440 5.180 4.740 -0.000 0.000 0.232 294 N C -0.367 175.008 175.510 -0.225 0.000 1.015 294 N CA -0.425 52.575 53.050 -0.083 0.000 0.931 294 N CB 1.441 39.935 38.487 0.012 0.000 1.150 294 N HN 0.071 nan 8.380 nan 0.000 0.512 295 V N 2.988 122.691 119.914 -0.352 0.000 2.322 295 V HA -0.016 4.103 4.120 -0.000 0.000 0.258 295 V C 1.541 177.378 176.094 -0.427 0.000 1.074 295 V CA -0.233 61.754 62.300 -0.522 0.000 0.909 295 V CB 0.406 31.644 31.823 -0.975 0.000 1.090 295 V HN 0.761 nan 8.190 nan 0.000 0.486 296 S N 4.126 119.430 115.700 -0.659 0.000 2.412 296 S HA -0.360 4.110 4.470 -0.000 0.000 0.246 296 S C 1.620 176.086 174.600 -0.224 0.000 1.073 296 S CA 2.227 60.010 58.200 -0.695 0.000 1.186 296 S CB -0.574 62.011 63.200 -1.025 0.000 1.084 296 S HN 0.861 nan 8.310 nan 0.000 0.434 297 D N 1.697 122.030 120.400 -0.113 0.000 2.144 297 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 297 D C 2.110 178.413 176.300 0.006 0.000 0.984 297 D CA 1.092 55.080 54.000 -0.020 0.000 0.834 297 D CB -0.480 40.348 40.800 0.047 0.000 0.955 297 D HN 0.454 nan 8.370 nan 0.000 0.465 298 I N 1.327 121.911 120.570 0.022 0.000 2.252 298 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 298 I C 2.358 178.554 176.117 0.132 0.000 1.102 298 I CA 0.935 62.321 61.300 0.142 0.000 1.385 298 I CB -0.724 37.389 38.000 0.188 0.000 1.064 298 I HN -0.009 nan 8.210 nan 0.000 0.414 299 E N 0.980 121.228 120.200 0.079 0.000 2.118 299 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 299 E C 2.278 179.067 176.600 0.314 0.000 0.992 299 E CA 1.442 57.948 56.400 0.176 0.000 0.804 299 E CB -0.209 29.600 29.700 0.183 0.000 0.741 299 E HN 0.463 nan 8.360 nan 0.000 0.458 300 A N 1.113 124.030 122.820 0.163 0.000 1.873 300 A HA -0.125 4.194 4.320 -0.000 0.000 0.215 300 A C 2.307 179.847 177.584 -0.074 0.000 1.186 300 A CA 1.497 53.375 52.037 -0.265 0.000 0.616 300 A CB -0.524 18.037 19.000 -0.731 0.000 0.823 300 A HN 0.156 nan 8.150 nan 0.000 0.442 301 M N -0.569 119.037 119.600 0.011 0.000 2.202 301 M HA -0.080 4.400 4.480 -0.000 0.000 0.262 301 M C 1.643 178.200 176.300 0.429 0.000 1.063 301 M CA 1.191 56.607 55.300 0.193 0.000 1.097 301 M CB -0.417 32.399 32.600 0.360 0.000 1.382 301 M HN 0.316 nan 8.290 nan 0.000 0.413 302 L N -0.198 121.181 121.223 0.261 0.000 2.599 302 L HA 0.023 4.363 4.340 -0.000 0.000 0.230 302 L C 1.136 178.141 176.870 0.224 0.000 1.141 302 L CA -0.262 54.606 54.840 0.048 0.000 0.877 302 L CB -0.371 41.582 42.059 -0.178 0.000 1.009 302 L HN 0.266 nan 8.230 nan 0.000 0.447 303 S N -1.613 114.328 115.700 0.402 0.000 2.715 303 S HA 0.721 5.191 4.470 -0.000 0.000 0.307 303 S C -0.026 174.896 174.600 0.537 0.000 1.119 303 S CA -0.463 58.000 58.200 0.438 0.000 0.937 303 S CB 1.777 65.209 63.200 0.385 0.000 1.150 303 S HN -0.000 nan 8.310 nan 0.000 0.521 304 G N -0.582 108.404 108.800 0.309 0.000 2.425 304 G HA2 0.394 4.354 3.960 -0.000 0.000 0.302 304 G HA3 0.394 4.354 3.960 -0.000 0.000 0.302 304 G C 0.389 175.091 174.900 -0.330 0.000 1.159 304 G CA -0.399 44.754 45.100 0.087 0.000 0.865 304 G HN 0.967 nan 8.290 nan 0.000 0.515 305 E N 0.438 120.002 120.200 -1.061 0.000 2.070 305 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 305 E C 1.766 178.018 176.600 -0.579 0.000 1.004 305 E CA 1.668 57.116 56.400 -1.587 0.000 0.805 305 E CB 0.069 28.712 29.700 -1.762 0.000 0.744 305 E HN 0.493 nan 8.360 nan 0.000 0.451 306 E N 0.691 120.687 120.200 -0.340 0.000 2.106 306 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 306 E C 1.987 178.534 176.600 -0.087 0.000 0.984 306 E CA 1.120 57.423 56.400 -0.162 0.000 0.806 306 E CB -0.215 29.413 29.700 -0.120 0.000 0.750 306 E HN 0.511 nan 8.360 nan 0.000 0.458 307 E N 0.123 120.285 120.200 -0.063 0.000 2.051 307 E HA -0.158 4.191 4.350 -0.000 0.000 0.192 307 E C 1.935 178.566 176.600 0.051 0.000 0.991 307 E CA 0.756 57.161 56.400 0.008 0.000 0.799 307 E CB -0.293 29.439 29.700 0.054 0.000 0.748 307 E HN 0.137 nan 8.360 nan 0.000 0.449 308 F N 1.474 121.374 119.950 -0.083 0.000 2.095 308 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 308 F C 2.212 178.042 175.800 0.050 0.000 1.104 308 F CA 1.157 59.167 58.000 0.016 0.000 1.232 308 F CB -0.296 38.705 39.000 0.003 0.000 0.987 308 F HN -0.199 nan 8.300 nan 0.000 0.475 309 V N 0.464 120.421 119.914 0.071 0.000 2.287 309 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 309 V C 2.397 178.489 176.094 -0.004 0.000 1.053 309 V CA 2.336 64.645 62.300 0.015 0.000 1.027 309 V CB -0.859 30.962 31.823 -0.003 0.000 0.646 309 V HN 0.478 nan 8.190 nan 0.000 0.447 310 E N 1.146 121.336 120.200 -0.016 0.000 2.110 310 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 310 E C 2.092 178.676 176.600 -0.027 0.000 0.988 310 E CA 1.714 58.103 56.400 -0.018 0.000 0.804 310 E CB -0.113 29.575 29.700 -0.021 0.000 0.745 310 E HN 0.768 nan 8.360 nan 0.000 0.458 311 K N -0.972 119.394 120.400 -0.057 0.000 2.404 311 K HA -0.059 4.261 4.320 -0.000 0.000 0.194 311 K C 1.588 178.111 176.600 -0.129 0.000 1.023 311 K CA -0.077 56.159 56.287 -0.085 0.000 1.094 311 K CB -0.136 32.313 32.500 -0.084 0.000 0.841 311 K HN 0.076 nan 8.250 nan 0.000 0.523 312 Y N 2.903 123.023 120.300 -0.301 0.000 2.053 312 Y HA -0.247 4.303 4.550 -0.000 0.000 0.277 312 Y C 2.059 177.871 175.900 -0.147 0.000 1.159 312 Y CA 2.009 59.923 58.100 -0.311 0.000 1.125 312 Y CB -0.111 38.216 38.460 -0.223 0.000 0.969 312 Y HN 0.031 nan 8.280 nan 0.000 0.492 313 R N -0.342 120.131 120.500 -0.045 0.000 2.103 313 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 313 R C 2.531 178.741 176.300 -0.149 0.000 1.142 313 R CA 1.870 57.903 56.100 -0.111 0.000 0.960 313 R CB -0.769 29.512 30.300 -0.033 0.000 0.858 313 R HN 0.488 nan 8.270 nan 0.000 0.439 314 S N 0.594 116.228 115.700 -0.109 0.000 2.507 314 S HA -0.040 4.430 4.470 -0.000 0.000 0.235 314 S C 1.770 176.312 174.600 -0.096 0.000 0.988 314 S CA 0.794 58.940 58.200 -0.090 0.000 0.944 314 S CB -0.201 62.960 63.200 -0.065 0.000 0.762 314 S HN 0.244 nan 8.310 nan 0.000 0.526 315 L N 0.345 121.487 121.223 -0.135 0.000 2.492 315 L HA 0.336 4.676 4.340 -0.000 0.000 0.223 315 L C 0.776 177.620 176.870 -0.042 0.000 1.132 315 L CA 0.120 54.928 54.840 -0.052 0.000 0.850 315 L CB -0.236 41.810 42.059 -0.023 0.000 0.966 315 L HN 0.286 nan 8.230 nan 0.000 0.454 316 L N -0.320 120.774 121.223 -0.216 0.000 2.431 316 L HA 0.274 4.614 4.340 -0.000 0.000 0.260 316 L C 0.066 176.838 176.870 -0.163 0.000 1.098 316 L CA -0.797 53.869 54.840 -0.291 0.000 0.800 316 L CB 0.741 42.557 42.059 -0.406 0.000 1.210 316 L HN 0.227 nan 8.230 nan 0.000 0.465 317 D N 0.000 120.302 120.400 -0.164 0.000 6.856 317 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 317 D CA 0.000 53.940 54.000 -0.100 0.000 0.868 317 D CB 0.000 40.746 40.800 -0.089 0.000 0.688 317 D HN 0.000 nan 8.370 nan 0.000 0.683