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 3dcf_1_A DATA FIRST_RESID 29 DATA SEQUENCE NDRRTQIIKV ATELFREKGY YATSLDDIAD RIGFTKPAIY YYFKSKEDVL DATA SEQUENCE FAIVNSIVDE ALERFHAIAA GPGSPGERIH ALLVEHTRTI LRNLDANTLF DATA SEQUENCE YNXXXXLSPE REREXRKRER EYTEIXQRLY AEGVATGELL DVDPTVATAT DATA SEQUENCE LLGAAIWTYR WYDPEGRLSA DEVVEQITRL LLNGYRRPA 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 29 N HA 0.000 nan 4.740 nan 0.000 0.220 29 N C 0.000 175.507 175.510 -0.005 0.000 1.280 29 N CA 0.000 53.065 53.050 0.025 0.000 0.885 29 N CB 0.000 38.503 38.487 0.027 0.000 1.341 30 D N 1.639 122.042 120.400 0.004 0.000 2.088 30 D HA -0.136 4.504 4.640 -0.001 0.000 0.196 30 D C 1.567 177.822 176.300 -0.076 0.000 0.983 30 D CA 1.151 55.143 54.000 -0.014 0.000 0.846 30 D CB -0.402 40.411 40.800 0.022 0.000 0.992 30 D HN 0.179 nan 8.370 nan 0.000 0.448 31 R N -0.088 120.326 120.500 -0.143 0.000 2.153 31 R HA 0.139 4.479 4.340 -0.001 0.000 0.218 31 R C 2.691 178.743 176.300 -0.413 0.000 1.072 31 R CA 0.434 56.353 56.100 -0.301 0.000 0.990 31 R CB -0.133 29.935 30.300 -0.387 0.000 0.889 31 R HN 0.160 nan 8.270 nan 0.000 0.452 32 R N 0.498 120.758 120.500 -0.399 0.000 2.080 32 R HA -0.133 4.206 4.340 -0.001 0.000 0.236 32 R C 1.638 177.905 176.300 -0.055 0.000 1.137 32 R CA 2.118 58.084 56.100 -0.223 0.000 0.943 32 R CB -0.299 29.950 30.300 -0.085 0.000 0.846 32 R HN 0.112 nan 8.270 nan 0.000 0.431 33 T N -0.069 114.450 114.554 -0.059 0.000 2.759 33 T HA -0.206 4.144 4.350 -0.001 0.000 0.269 33 T C 1.777 176.430 174.700 -0.079 0.000 1.042 33 T CA 1.517 63.591 62.100 -0.043 0.000 1.140 33 T CB -0.248 68.599 68.868 -0.034 0.000 0.864 33 T HN 0.271 nan 8.240 nan 0.000 0.455 34 Q N 0.241 119.971 119.800 -0.117 0.000 2.084 34 Q HA -0.009 4.331 4.340 -0.001 0.000 0.202 34 Q C 2.416 178.314 176.000 -0.170 0.000 0.978 34 Q CA 1.023 56.743 55.803 -0.139 0.000 0.844 34 Q CB -0.596 28.045 28.738 -0.161 0.000 0.898 34 Q HN 0.786 nan 8.270 nan 0.000 0.426 35 I N -0.299 120.156 120.570 -0.193 0.000 2.252 35 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 35 I C 2.271 178.277 176.117 -0.185 0.000 1.102 35 I CA 1.372 62.562 61.300 -0.183 0.000 1.385 35 I CB -0.268 37.681 38.000 -0.085 0.000 1.064 35 I HN 0.307 nan 8.210 nan 0.000 0.414 36 I N 1.104 121.598 120.570 -0.126 0.000 2.226 36 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 36 I C 3.084 179.114 176.117 -0.144 0.000 1.100 36 I CA 1.725 62.938 61.300 -0.145 0.000 1.374 36 I CB -0.690 37.275 38.000 -0.060 0.000 1.057 36 I HN 0.181 nan 8.210 nan 0.000 0.413 37 K N 0.617 120.946 120.400 -0.119 0.000 2.026 37 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 37 K C 2.048 178.564 176.600 -0.141 0.000 1.048 37 K CA 1.895 58.117 56.287 -0.108 0.000 0.929 37 K CB -1.467 30.982 32.500 -0.084 0.000 0.713 37 K HN 0.179 nan 8.250 nan 0.000 0.439 38 V N 0.984 120.798 119.914 -0.167 0.000 2.343 38 V HA -0.198 3.921 4.120 -0.001 0.000 0.247 38 V C 2.924 178.847 176.094 -0.285 0.000 1.051 38 V CA 1.932 64.117 62.300 -0.191 0.000 1.036 38 V CB -0.754 30.960 31.823 -0.182 0.000 0.654 38 V HN 0.683 nan 8.190 nan 0.000 0.451 39 A N -0.323 122.273 122.820 -0.373 0.000 1.902 39 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 39 A C 2.400 179.549 177.584 -0.724 0.000 1.181 39 A CA 2.441 54.069 52.037 -0.682 0.000 0.623 39 A CB -0.932 17.690 19.000 -0.630 0.000 0.818 39 A HN 0.508 nan 8.150 nan 0.000 0.443 40 T N 0.110 114.482 114.554 -0.304 0.000 2.708 40 T HA -0.153 4.196 4.350 -0.001 0.000 0.266 40 T C 1.767 176.420 174.700 -0.079 0.000 1.037 40 T CA 1.729 63.775 62.100 -0.091 0.000 1.146 40 T CB -0.303 68.538 68.868 -0.045 0.000 0.865 40 T HN 0.666 nan 8.240 nan 0.000 0.435 41 E N 0.449 120.578 120.200 -0.118 0.000 2.085 41 E HA -0.098 4.251 4.350 -0.001 0.000 0.194 41 E C 2.103 178.649 176.600 -0.089 0.000 0.994 41 E CA 0.784 57.134 56.400 -0.084 0.000 0.801 41 E CB -0.213 29.435 29.700 -0.087 0.000 0.743 41 E HN 0.179 nan 8.360 nan 0.000 0.453 42 L N -0.017 121.095 121.223 -0.185 0.000 2.109 42 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 42 L C 1.757 178.585 176.870 -0.069 0.000 1.086 42 L CA 1.462 56.194 54.840 -0.180 0.000 0.760 42 L CB -0.257 41.625 42.059 -0.295 0.000 0.910 42 L HN 0.035 nan 8.230 nan 0.000 0.437 43 F N -0.107 119.831 119.950 -0.019 0.000 2.293 43 F HA -0.080 4.446 4.527 -0.001 0.000 0.300 43 F C 2.768 178.578 175.800 0.017 0.000 1.086 43 F CA 1.230 59.238 58.000 0.013 0.000 1.375 43 F CB -1.570 37.459 39.000 0.049 0.000 1.045 43 F HN 0.109 nan 8.300 nan 0.000 0.516 44 R N 0.532 121.131 120.500 0.164 0.000 2.064 44 R HA -0.127 4.213 4.340 -0.001 0.000 0.228 44 R C 2.115 178.457 176.300 0.070 0.000 1.144 44 R CA 1.710 57.866 56.100 0.094 0.000 0.932 44 R CB -1.629 28.700 30.300 0.049 0.000 0.833 44 R HN 0.425 nan 8.270 nan 0.000 0.429 45 E N -0.208 120.018 120.200 0.043 0.000 2.077 45 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 45 E C 2.117 178.742 176.600 0.042 0.000 0.989 45 E CA 1.755 58.172 56.400 0.029 0.000 0.800 45 E CB 0.002 29.706 29.700 0.007 0.000 0.746 45 E HN 0.564 nan 8.360 nan 0.000 0.452 46 K N -0.996 119.439 120.400 0.058 0.000 2.244 46 K HA 0.127 4.447 4.320 -0.001 0.000 0.200 46 K C -0.031 176.629 176.600 0.100 0.000 1.052 46 K CA 0.802 57.128 56.287 0.066 0.000 0.980 46 K CB 0.736 33.268 32.500 0.052 0.000 0.838 46 K HN 0.229 nan 8.250 nan 0.000 0.481 47 G N -0.127 108.762 108.800 0.149 0.000 2.674 47 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.686 47 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.686 47 G C -0.379 174.645 174.900 0.206 0.000 1.195 47 G CA -0.170 45.034 45.100 0.174 0.000 0.776 47 G HN 0.194 nan 8.290 nan 0.000 0.654 48 Y N 1.291 121.576 120.300 -0.025 0.000 2.145 48 Y HA -0.109 4.441 4.550 -0.000 0.000 0.286 48 Y C 2.683 178.425 175.900 -0.264 0.000 1.145 48 Y CA 2.833 60.728 58.100 -0.342 0.000 1.148 48 Y CB -0.259 37.761 38.460 -0.733 0.000 0.981 48 Y HN 0.629 nan 8.280 nan 0.000 0.507 49 Y N -0.743 119.539 120.300 -0.030 0.000 2.439 49 Y HA 0.016 4.565 4.550 -0.001 0.000 0.292 49 Y C 2.409 178.264 175.900 -0.076 0.000 1.130 49 Y CA 0.752 58.800 58.100 -0.085 0.000 1.254 49 Y CB -0.543 37.930 38.460 0.022 0.000 1.000 49 Y HN 0.230 nan 8.280 nan 0.000 0.554 50 A N -0.852 122.028 122.820 0.100 0.000 2.178 50 A HA 0.089 4.408 4.320 -0.001 0.000 0.211 50 A C 0.926 178.526 177.584 0.027 0.000 1.157 50 A CA 0.436 52.511 52.037 0.063 0.000 0.780 50 A CB -0.420 18.624 19.000 0.074 0.000 0.828 50 A HN 0.147 nan 8.150 nan 0.000 0.476 51 T N 1.368 115.931 114.554 0.015 0.000 2.795 51 T HA 0.501 4.851 4.350 -0.001 0.000 0.282 51 T C 0.246 174.932 174.700 -0.023 0.000 0.980 51 T CA 0.059 62.178 62.100 0.032 0.000 1.012 51 T CB 1.343 70.322 68.868 0.185 0.000 0.936 51 T HN 0.426 nan 8.240 nan 0.000 0.457 52 S N 2.574 118.259 115.700 -0.025 0.000 2.766 52 S HA 0.555 5.024 4.470 -0.001 0.000 0.307 52 S C 1.187 175.767 174.600 -0.034 0.000 1.121 52 S CA -1.074 57.105 58.200 -0.036 0.000 0.980 52 S CB 0.770 63.956 63.200 -0.024 0.000 1.159 52 S HN 0.529 nan 8.310 nan 0.000 0.546 53 L N 0.616 121.819 121.223 -0.033 0.000 2.201 53 L HA -0.086 4.254 4.340 -0.001 0.000 0.212 53 L C 1.892 178.723 176.870 -0.066 0.000 1.105 53 L CA 1.219 56.027 54.840 -0.054 0.000 0.775 53 L CB -0.529 41.488 42.059 -0.071 0.000 0.913 53 L HN 0.736 nan 8.230 nan 0.000 0.440 54 D N -0.001 120.371 120.400 -0.046 0.000 2.144 54 D HA -0.185 4.455 4.640 -0.001 0.000 0.199 54 D C 1.484 177.767 176.300 -0.028 0.000 0.984 54 D CA 1.264 55.246 54.000 -0.030 0.000 0.834 54 D CB -0.034 40.760 40.800 -0.010 0.000 0.955 54 D HN 0.387 nan 8.370 nan 0.000 0.465 55 D N 0.890 121.267 120.400 -0.038 0.000 2.117 55 D HA -0.075 4.565 4.640 -0.001 0.000 0.198 55 D C 2.379 178.635 176.300 -0.073 0.000 0.982 55 D CA 0.416 54.387 54.000 -0.047 0.000 0.828 55 D CB -0.195 40.575 40.800 -0.050 0.000 0.967 55 D HN 0.288 nan 8.370 nan 0.000 0.464 56 I N 1.427 121.934 120.570 -0.104 0.000 2.179 56 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 56 I C 2.578 178.641 176.117 -0.091 0.000 1.088 56 I CA 1.048 62.262 61.300 -0.143 0.000 1.357 56 I CB -0.273 37.614 38.000 -0.189 0.000 1.051 56 I HN -0.091 nan 8.210 nan 0.000 0.409 57 A N 0.401 123.194 122.820 -0.045 0.000 1.940 57 A HA -0.325 3.995 4.320 -0.001 0.000 0.219 57 A C 1.965 179.579 177.584 0.050 0.000 1.176 57 A CA 2.473 54.526 52.037 0.027 0.000 0.631 57 A CB -0.807 18.218 19.000 0.042 0.000 0.814 57 A HN 0.490 nan 8.150 nan 0.000 0.446 58 D N -1.022 119.386 120.400 0.013 0.000 2.084 58 D HA -0.127 4.512 4.640 -0.001 0.000 0.194 58 D C 2.373 178.679 176.300 0.010 0.000 0.990 58 D CA 1.705 55.714 54.000 0.016 0.000 0.826 58 D CB 0.027 40.826 40.800 -0.001 0.000 0.971 58 D HN 0.212 nan 8.370 nan 0.000 0.453 59 R N -0.083 120.404 120.500 -0.022 0.000 2.083 59 R HA -0.063 4.277 4.340 -0.001 0.000 0.237 59 R C 2.576 178.862 176.300 -0.022 0.000 1.137 59 R CA 1.408 57.487 56.100 -0.034 0.000 0.951 59 R CB -1.674 28.584 30.300 -0.070 0.000 0.851 59 R HN 0.702 nan 8.270 nan 0.000 0.434 60 I N -2.312 118.240 120.570 -0.031 0.000 2.928 60 I HA 0.335 4.505 4.170 -0.001 0.000 0.266 60 I C 1.371 177.564 176.117 0.126 0.000 1.234 60 I CA 1.074 62.362 61.300 -0.019 0.000 1.483 60 I CB -0.272 37.627 38.000 -0.169 0.000 1.097 60 I HN 0.394 nan 8.210 nan 0.000 0.455 61 G N 1.323 110.215 108.800 0.153 0.000 2.248 61 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.252 61 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.252 61 G C -0.408 174.678 174.900 0.309 0.000 1.085 61 G CA -0.295 44.915 45.100 0.182 0.000 0.845 61 G HN 0.317 nan 8.290 nan 0.000 0.494 62 F N 0.625 120.575 119.950 -0.000 0.000 2.523 62 F HA 0.767 5.293 4.527 -0.001 0.000 0.329 62 F C 1.264 177.070 175.800 0.011 0.000 1.061 62 F CA -0.314 57.695 58.000 0.016 0.000 0.967 62 F CB 1.620 40.642 39.000 0.036 0.000 1.218 62 F HN 0.270 nan 8.300 nan 0.000 0.480 63 T N -1.069 113.546 114.554 0.101 0.000 2.816 63 T HA 0.210 4.559 4.350 -0.001 0.000 0.282 63 T C 1.110 175.870 174.700 0.099 0.000 0.993 63 T CA -0.642 61.498 62.100 0.067 0.000 0.994 63 T CB 1.047 69.925 68.868 0.016 0.000 1.025 63 T HN 0.449 nan 8.240 nan 0.000 0.529 64 K N 0.720 121.154 120.400 0.057 0.000 2.025 64 K HA 0.015 4.335 4.320 -0.001 0.000 0.207 64 K C -0.636 175.973 176.600 0.016 0.000 1.049 64 K CA 1.130 57.410 56.287 -0.013 0.000 0.933 64 K CB -1.596 30.921 32.500 0.029 0.000 0.714 64 K HN 0.444 nan 8.250 nan 0.000 0.438 65 P HA -0.130 nan 4.420 nan 0.000 0.216 65 P C 0.989 178.441 177.300 0.253 0.000 1.150 65 P CA 1.676 64.962 63.100 0.310 0.000 0.843 65 P CB -0.060 31.748 31.700 0.181 0.000 0.787 66 A N -0.643 122.294 122.820 0.195 0.000 1.930 66 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 66 A C 2.079 179.933 177.584 0.451 0.000 1.175 66 A CA 1.312 53.520 52.037 0.284 0.000 0.627 66 A CB -1.351 17.788 19.000 0.232 0.000 0.815 66 A HN 0.052 nan 8.150 nan 0.000 0.443 67 I N -1.381 119.386 120.570 0.329 0.000 2.439 67 I HA -0.177 3.993 4.170 -0.001 0.000 0.251 67 I C 2.214 178.473 176.117 0.236 0.000 1.139 67 I CA 1.072 62.538 61.300 0.277 0.000 1.438 67 I CB -1.574 36.475 38.000 0.082 0.000 1.085 67 I HN 0.366 nan 8.210 nan 0.000 0.427 68 Y N 0.272 120.706 120.300 0.223 0.000 2.193 68 Y HA -0.315 4.235 4.550 -0.001 0.000 0.285 68 Y C 2.707 178.656 175.900 0.082 0.000 1.166 68 Y CA 1.718 59.905 58.100 0.146 0.000 1.181 68 Y CB -1.358 37.164 38.460 0.104 0.000 0.976 68 Y HN 0.158 nan 8.280 nan 0.000 0.520 69 Y N -0.655 119.689 120.300 0.073 0.000 2.114 69 Y HA -0.375 4.175 4.550 -0.001 0.000 0.282 69 Y C 1.817 177.503 175.900 -0.357 0.000 1.165 69 Y CA 1.834 59.813 58.100 -0.200 0.000 1.148 69 Y CB -0.731 37.494 38.460 -0.392 0.000 0.972 69 Y HN 0.146 nan 8.280 nan 0.000 0.504 70 Y N -2.301 117.970 120.300 -0.048 0.000 2.262 70 Y HA 0.152 4.702 4.550 -0.001 0.000 0.295 70 Y C -0.006 175.391 175.900 -0.838 0.000 1.121 70 Y CA 0.434 58.246 58.100 -0.479 0.000 1.144 70 Y CB -0.077 38.170 38.460 -0.355 0.000 1.043 70 Y HN -0.134 nan 8.280 nan 0.000 0.528 71 F N -0.536 119.541 119.950 0.211 0.000 2.557 71 F HA 0.410 4.937 4.527 -0.001 0.000 0.316 71 F C 0.495 176.394 175.800 0.165 0.000 1.141 71 F CA -1.518 56.572 58.000 0.150 0.000 0.922 71 F CB 1.811 40.885 39.000 0.124 0.000 1.194 71 F HN -0.322 nan 8.300 nan 0.000 0.443 72 K N 0.773 121.379 120.400 0.343 0.000 2.393 72 K HA 0.203 4.523 4.320 -0.001 0.000 0.193 72 K C -0.007 176.779 176.600 0.310 0.000 1.026 72 K CA 0.312 56.826 56.287 0.379 0.000 1.064 72 K CB 0.437 33.085 32.500 0.246 0.000 0.833 72 K HN 0.634 nan 8.250 nan 0.000 0.521 73 S N -0.693 115.155 115.700 0.247 0.000 2.588 73 S HA 0.178 4.648 4.470 -0.001 0.000 0.269 73 S C 0.354 175.043 174.600 0.148 0.000 1.157 73 S CA -1.084 57.220 58.200 0.173 0.000 0.824 73 S CB 1.581 64.863 63.200 0.137 0.000 1.126 73 S HN 0.148 nan 8.310 nan 0.000 0.464 74 K N 0.288 120.745 120.400 0.095 0.000 2.211 74 K HA -0.045 4.274 4.320 -0.001 0.000 0.203 74 K C 0.933 177.633 176.600 0.166 0.000 1.050 74 K CA 1.603 57.949 56.287 0.098 0.000 0.945 74 K CB -0.318 32.156 32.500 -0.043 0.000 0.732 74 K HN 0.523 nan 8.250 nan 0.000 0.451 75 E N 1.710 122.002 120.200 0.153 0.000 2.072 75 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 75 E C 1.660 178.350 176.600 0.150 0.000 0.985 75 E CA 1.423 57.911 56.400 0.147 0.000 0.801 75 E CB -0.157 29.603 29.700 0.100 0.000 0.750 75 E HN 0.350 nan 8.360 nan 0.000 0.452 76 D N -0.176 120.327 120.400 0.173 0.000 2.178 76 D HA -0.107 4.533 4.640 -0.001 0.000 0.201 76 D C 1.885 178.336 176.300 0.251 0.000 0.980 76 D CA 0.750 54.907 54.000 0.262 0.000 0.842 76 D CB -0.010 40.987 40.800 0.329 0.000 0.948 76 D HN 0.062 nan 8.370 nan 0.000 0.472 77 V N 1.065 120.988 119.914 0.016 0.000 2.379 77 V HA -0.183 3.937 4.120 -0.001 0.000 0.245 77 V C 2.432 178.511 176.094 -0.024 0.000 1.044 77 V CA 0.824 62.925 62.300 -0.331 0.000 1.036 77 V CB -0.364 31.278 31.823 -0.302 0.000 0.664 77 V HN 0.122 nan 8.190 nan 0.000 0.453 78 L N -0.316 120.976 121.223 0.114 0.000 2.083 78 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 78 L C 2.149 179.043 176.870 0.041 0.000 1.083 78 L CA 1.893 56.763 54.840 0.050 0.000 0.752 78 L CB -0.847 41.148 42.059 -0.107 0.000 0.899 78 L HN 0.363 nan 8.230 nan 0.000 0.433 79 F N 0.335 120.271 119.950 -0.022 0.000 2.075 79 F HA -0.204 4.323 4.527 -0.001 0.000 0.297 79 F C 2.335 178.151 175.800 0.026 0.000 1.113 79 F CA 1.706 59.702 58.000 -0.007 0.000 1.218 79 F CB -0.763 38.248 39.000 0.018 0.000 0.984 79 F HN 0.121 nan 8.300 nan 0.000 0.472 80 A N 0.867 123.712 122.820 0.041 0.000 1.917 80 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 80 A C 2.321 179.838 177.584 -0.112 0.000 1.182 80 A CA 2.236 54.265 52.037 -0.013 0.000 0.633 80 A CB -1.359 17.765 19.000 0.206 0.000 0.819 80 A HN 0.551 nan 8.150 nan 0.000 0.448 81 I N -0.604 119.915 120.570 -0.086 0.000 2.179 81 I HA -0.209 3.960 4.170 -0.001 0.000 0.242 81 I C 2.324 178.379 176.117 -0.103 0.000 1.088 81 I CA 1.211 62.471 61.300 -0.067 0.000 1.357 81 I CB -0.320 37.678 38.000 -0.003 0.000 1.051 81 I HN 0.168 nan 8.210 nan 0.000 0.409 82 V N 0.891 120.716 119.914 -0.148 0.000 2.358 82 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 82 V C 2.223 178.200 176.094 -0.195 0.000 1.047 82 V CA 2.045 64.256 62.300 -0.148 0.000 1.035 82 V CB -0.879 30.865 31.823 -0.131 0.000 0.658 82 V HN 0.454 nan 8.190 nan 0.000 0.452 83 N N 0.065 118.527 118.700 -0.397 0.000 2.223 83 N HA -0.155 4.584 4.740 -0.001 0.000 0.185 83 N C 2.095 177.503 175.510 -0.171 0.000 1.016 83 N CA 1.676 54.501 53.050 -0.375 0.000 0.863 83 N CB -0.233 37.847 38.487 -0.678 0.000 0.983 83 N HN 0.399 nan 8.380 nan 0.000 0.429 84 S N -0.168 115.450 115.700 -0.138 0.000 2.345 84 S HA 0.012 4.481 4.470 -0.001 0.000 0.220 84 S C 2.006 176.577 174.600 -0.048 0.000 1.031 84 S CA 0.934 59.093 58.200 -0.069 0.000 0.996 84 S CB -0.347 62.822 63.200 -0.052 0.000 0.882 84 S HN 0.372 nan 8.310 nan 0.000 0.445 85 I N 1.222 121.760 120.570 -0.054 0.000 2.286 85 I HA -0.133 4.036 4.170 -0.001 0.000 0.248 85 I C 2.275 178.379 176.117 -0.022 0.000 1.115 85 I CA 0.956 62.234 61.300 -0.037 0.000 1.392 85 I CB -0.385 37.587 38.000 -0.047 0.000 1.065 85 I HN 0.211 nan 8.210 nan 0.000 0.418 86 V N 0.609 120.511 119.914 -0.020 0.000 2.358 86 V HA -0.301 3.818 4.120 -0.001 0.000 0.246 86 V C 2.168 178.268 176.094 0.010 0.000 1.047 86 V CA 2.234 64.545 62.300 0.017 0.000 1.035 86 V CB -0.611 31.252 31.823 0.066 0.000 0.658 86 V HN 0.430 nan 8.190 nan 0.000 0.452 87 D N -0.048 120.346 120.400 -0.010 0.000 2.117 87 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 87 D C 2.248 178.550 176.300 0.003 0.000 0.987 87 D CA 1.414 55.409 54.000 -0.009 0.000 0.829 87 D CB -0.015 40.776 40.800 -0.015 0.000 0.961 87 D HN 0.496 nan 8.370 nan 0.000 0.460 88 E N -0.284 119.920 120.200 0.006 0.000 2.072 88 E HA -0.110 4.240 4.350 -0.001 0.000 0.191 88 E C 2.124 178.749 176.600 0.042 0.000 0.985 88 E CA 0.781 57.193 56.400 0.019 0.000 0.801 88 E CB -0.132 29.575 29.700 0.011 0.000 0.750 88 E HN 0.312 nan 8.360 nan 0.000 0.452 89 A N 1.509 124.359 122.820 0.050 0.000 1.908 89 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 89 A C 2.185 179.834 177.584 0.109 0.000 1.181 89 A CA 1.095 53.196 52.037 0.106 0.000 0.627 89 A CB -0.635 18.445 19.000 0.132 0.000 0.818 89 A HN 0.275 nan 8.150 nan 0.000 0.445 90 L N -0.716 120.495 121.223 -0.021 0.000 2.141 90 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 90 L C 2.354 179.277 176.870 0.087 0.000 1.094 90 L CA 1.647 56.382 54.840 -0.176 0.000 0.763 90 L CB -0.284 41.607 42.059 -0.279 0.000 0.908 90 L HN 0.482 nan 8.230 nan 0.000 0.437 91 E N -0.335 119.926 120.200 0.102 0.000 2.072 91 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 91 E C 2.216 178.896 176.600 0.134 0.000 0.985 91 E CA 0.980 57.454 56.400 0.123 0.000 0.801 91 E CB -0.012 29.723 29.700 0.059 0.000 0.750 91 E HN 0.498 nan 8.360 nan 0.000 0.452 92 R N -0.286 120.288 120.500 0.124 0.000 2.148 92 R HA -0.103 4.236 4.340 -0.001 0.000 0.227 92 R C 2.068 178.459 176.300 0.152 0.000 1.103 92 R CA 0.802 56.974 56.100 0.120 0.000 0.983 92 R CB -0.199 30.170 30.300 0.115 0.000 0.874 92 R HN 0.149 nan 8.270 nan 0.000 0.451 93 F N 0.476 120.433 119.950 0.011 0.000 2.098 93 F HA -0.118 4.408 4.527 -0.001 0.000 0.294 93 F C 2.117 177.877 175.800 -0.067 0.000 1.107 93 F CA 1.597 59.578 58.000 -0.032 0.000 1.234 93 F CB -0.233 38.694 39.000 -0.122 0.000 1.002 93 F HN 0.005 nan 8.300 nan 0.000 0.472 94 H N -0.769 118.368 119.070 0.111 0.000 2.319 94 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 94 H C 2.315 177.634 175.328 -0.016 0.000 1.092 94 H CA 1.618 57.684 56.048 0.030 0.000 1.302 94 H CB -0.468 29.308 29.762 0.023 0.000 1.373 94 H HN 0.311 nan 8.280 nan 0.000 0.497 95 A N 0.647 123.538 122.820 0.119 0.000 1.883 95 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 95 A C 2.381 179.965 177.584 0.001 0.000 1.186 95 A CA 1.848 53.915 52.037 0.050 0.000 0.624 95 A CB -0.760 18.265 19.000 0.042 0.000 0.822 95 A HN 0.387 nan 8.150 nan 0.000 0.444 96 I N -0.501 120.042 120.570 -0.045 0.000 2.202 96 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 96 I C 2.944 178.994 176.117 -0.113 0.000 1.091 96 I CA 1.057 62.302 61.300 -0.092 0.000 1.368 96 I CB -0.349 37.558 38.000 -0.156 0.000 1.058 96 I HN 0.346 nan 8.210 nan 0.000 0.410 97 A N 0.545 123.268 122.820 -0.161 0.000 1.969 97 A HA -0.013 4.307 4.320 -0.001 0.000 0.218 97 A C 2.272 179.833 177.584 -0.039 0.000 1.169 97 A CA 1.654 53.614 52.037 -0.128 0.000 0.635 97 A CB -0.564 18.335 19.000 -0.168 0.000 0.810 97 A HN 0.430 nan 8.150 nan 0.000 0.445 98 A N -0.825 121.994 122.820 -0.001 0.000 2.307 98 A HA 0.518 4.837 4.320 -0.001 0.000 0.218 98 A C 1.262 178.849 177.584 0.006 0.000 1.228 98 A CA 0.694 52.742 52.037 0.020 0.000 0.857 98 A CB -0.595 18.435 19.000 0.050 0.000 0.897 98 A HN 0.626 nan 8.150 nan 0.000 0.495 99 G N -0.009 108.787 108.800 -0.007 0.000 2.606 99 G HA2 0.542 4.502 3.960 -0.001 0.000 0.262 99 G HA3 0.542 4.502 3.960 -0.001 0.000 0.262 99 G C -2.543 172.351 174.900 -0.010 0.000 1.394 99 G CA -1.181 43.915 45.100 -0.007 0.000 1.044 99 G HN 0.216 nan 8.290 nan 0.000 0.553 100 P HA 0.553 nan 4.420 nan 0.000 0.276 100 P C 0.227 177.520 177.300 -0.010 0.000 1.261 100 P CA 0.621 63.717 63.100 -0.008 0.000 0.800 100 P CB 0.810 32.507 31.700 -0.005 0.000 1.066 101 G N -0.493 108.302 108.800 -0.010 0.000 2.619 101 G HA2 0.153 4.113 3.960 -0.001 0.000 0.686 101 G HA3 0.153 4.113 3.960 -0.001 0.000 0.686 101 G C -0.335 174.556 174.900 -0.015 0.000 1.256 101 G CA -0.315 44.778 45.100 -0.011 0.000 0.826 101 G HN 0.774 nan 8.290 nan 0.000 0.619 102 S N 0.506 116.195 115.700 -0.017 0.000 2.600 102 S HA 0.619 5.089 4.470 -0.001 0.000 0.265 102 S C -0.976 173.609 174.600 -0.025 0.000 1.325 102 S CA -0.281 57.905 58.200 -0.023 0.000 1.002 102 S CB 1.685 64.867 63.200 -0.029 0.000 0.921 102 S HN 0.473 nan 8.310 nan 0.000 0.554 103 P HA -0.017 nan 4.420 nan 0.000 0.216 103 P C 1.679 178.959 177.300 -0.034 0.000 1.150 103 P CA 1.688 64.766 63.100 -0.036 0.000 0.843 103 P CB -0.489 31.181 31.700 -0.050 0.000 0.787 104 G N -0.355 108.418 108.800 -0.045 0.000 2.422 104 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.218 104 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.218 104 G C 1.431 176.339 174.900 0.013 0.000 1.140 104 G CA 0.523 45.604 45.100 -0.031 0.000 0.775 104 G HN 0.291 nan 8.290 nan 0.000 0.545 105 E N 0.044 120.247 120.200 0.004 0.000 2.072 105 E HA -0.016 4.333 4.350 -0.001 0.000 0.190 105 E C 2.756 179.388 176.600 0.054 0.000 0.982 105 E CA 0.403 56.821 56.400 0.029 0.000 0.803 105 E CB -0.025 29.677 29.700 0.003 0.000 0.755 105 E HN 0.268 nan 8.360 nan 0.000 0.453 106 R N 0.531 121.037 120.500 0.009 0.000 2.081 106 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 106 R C 2.350 178.629 176.300 -0.034 0.000 1.131 106 R CA 0.926 57.010 56.100 -0.026 0.000 0.960 106 R CB -0.198 30.073 30.300 -0.049 0.000 0.856 106 R HN 0.145 nan 8.270 nan 0.000 0.436 107 I N 0.258 120.832 120.570 0.006 0.000 2.151 107 I HA -0.325 3.845 4.170 -0.001 0.000 0.243 107 I C 2.340 178.492 176.117 0.058 0.000 1.080 107 I CA 1.901 63.223 61.300 0.037 0.000 1.339 107 I CB -0.957 37.097 38.000 0.090 0.000 1.039 107 I HN 0.293 nan 8.210 nan 0.000 0.409 108 H N 1.202 120.275 119.070 0.005 0.000 2.319 108 H HA -0.120 4.435 4.556 -0.001 0.000 0.299 108 H C 2.182 177.515 175.328 0.008 0.000 1.092 108 H CA 2.278 58.336 56.048 0.016 0.000 1.302 108 H CB -0.011 29.758 29.762 0.011 0.000 1.373 108 H HN 0.282 nan 8.280 nan 0.000 0.497 109 A N 0.650 123.456 122.820 -0.024 0.000 1.908 109 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 109 A C 2.569 180.082 177.584 -0.118 0.000 1.181 109 A CA 1.652 53.641 52.037 -0.080 0.000 0.627 109 A CB -0.945 18.043 19.000 -0.020 0.000 0.818 109 A HN 0.501 nan 8.150 nan 0.000 0.445 110 L N -0.812 120.324 121.223 -0.145 0.000 2.046 110 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 110 L C 2.554 179.451 176.870 0.045 0.000 1.077 110 L CA 1.079 55.802 54.840 -0.195 0.000 0.747 110 L CB -0.503 41.299 42.059 -0.429 0.000 0.896 110 L HN 0.379 nan 8.230 nan 0.000 0.432 111 L N -1.201 120.028 121.223 0.010 0.000 2.056 111 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 111 L C 2.496 179.378 176.870 0.021 0.000 1.078 111 L CA 0.724 55.599 54.840 0.058 0.000 0.749 111 L CB -0.481 41.587 42.059 0.015 0.000 0.901 111 L HN 0.053 nan 8.230 nan 0.000 0.433 112 V N -0.161 119.687 119.914 -0.111 0.000 2.343 112 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 112 V C 2.525 178.609 176.094 -0.018 0.000 1.051 112 V CA 1.951 64.189 62.300 -0.103 0.000 1.036 112 V CB -0.443 31.274 31.823 -0.176 0.000 0.654 112 V HN 0.437 nan 8.190 nan 0.000 0.451 113 E N 0.330 120.543 120.200 0.023 0.000 2.051 113 E HA -0.260 4.090 4.350 -0.001 0.000 0.192 113 E C 2.128 178.813 176.600 0.142 0.000 0.991 113 E CA 1.972 58.420 56.400 0.081 0.000 0.799 113 E CB -0.482 29.282 29.700 0.107 0.000 0.748 113 E HN 0.750 nan 8.360 nan 0.000 0.449 114 H N -0.680 118.466 119.070 0.127 0.000 2.321 114 H HA -0.044 4.512 4.556 -0.001 0.000 0.300 114 H C 1.819 177.143 175.328 -0.006 0.000 1.087 114 H CA 2.562 58.670 56.048 0.099 0.000 1.319 114 H CB -0.375 29.476 29.762 0.147 0.000 1.379 114 H HN 0.208 nan 8.280 nan 0.000 0.501 115 T N 0.482 115.021 114.554 -0.025 0.000 2.777 115 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 115 T C 2.084 176.690 174.700 -0.156 0.000 1.040 115 T CA 1.250 63.282 62.100 -0.114 0.000 1.141 115 T CB -0.115 68.726 68.868 -0.044 0.000 0.868 115 T HN 0.319 nan 8.240 nan 0.000 0.444 116 R N 0.675 121.114 120.500 -0.101 0.000 2.096 116 R HA -0.104 4.236 4.340 -0.001 0.000 0.240 116 R C 2.736 178.969 176.300 -0.112 0.000 1.139 116 R CA 1.817 57.858 56.100 -0.099 0.000 0.952 116 R CB -0.779 29.491 30.300 -0.051 0.000 0.854 116 R HN 0.360 nan 8.270 nan 0.000 0.436 117 T N 1.377 115.866 114.554 -0.109 0.000 2.788 117 T HA -0.080 4.270 4.350 -0.001 0.000 0.268 117 T C 1.842 176.432 174.700 -0.183 0.000 1.044 117 T CA 0.900 62.928 62.100 -0.121 0.000 1.139 117 T CB -0.052 68.761 68.868 -0.091 0.000 0.867 117 T HN 0.062 nan 8.240 nan 0.000 0.454 118 I N 1.365 121.778 120.570 -0.263 0.000 2.142 118 I HA -0.067 4.103 4.170 -0.001 0.000 0.240 118 I C 2.368 178.378 176.117 -0.179 0.000 1.078 118 I CA 1.310 62.461 61.300 -0.248 0.000 1.343 118 I CB -1.362 36.477 38.000 -0.268 0.000 1.046 118 I HN 0.272 nan 8.210 nan 0.000 0.405 119 L N -0.040 121.054 121.223 -0.215 0.000 2.191 119 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 119 L C 2.637 179.446 176.870 -0.100 0.000 1.103 119 L CA 1.141 55.845 54.840 -0.228 0.000 0.769 119 L CB -0.551 41.257 42.059 -0.418 0.000 0.908 119 L HN 0.226 nan 8.230 nan 0.000 0.438 120 R N -0.192 120.251 120.500 -0.094 0.000 2.161 120 R HA 0.054 4.393 4.340 -0.001 0.000 0.213 120 R C 0.452 176.723 176.300 -0.049 0.000 1.055 120 R CA 0.520 56.588 56.100 -0.053 0.000 0.996 120 R CB 0.112 30.380 30.300 -0.052 0.000 0.901 120 R HN 0.396 nan 8.270 nan 0.000 0.456 121 N N 0.870 119.526 118.700 -0.073 0.000 2.735 121 N HA 0.114 4.854 4.740 -0.001 0.000 0.312 121 N C 0.490 175.949 175.510 -0.085 0.000 1.843 121 N CA -0.010 52.994 53.050 -0.076 0.000 0.945 121 N CB 1.153 39.584 38.487 -0.093 0.000 1.299 121 N HN 0.063 nan 8.380 nan 0.000 0.489 122 L N 0.058 121.249 121.223 -0.052 0.000 2.017 122 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 122 L C 1.603 178.438 176.870 -0.058 0.000 1.073 122 L CA 1.404 56.223 54.840 -0.034 0.000 0.745 122 L CB -0.088 41.982 42.059 0.019 0.000 0.894 122 L HN 0.092 nan 8.230 nan 0.000 0.432 123 D N 0.026 120.393 120.400 -0.055 0.000 2.144 123 D HA -0.136 4.504 4.640 -0.001 0.000 0.200 123 D C 2.224 178.458 176.300 -0.110 0.000 0.978 123 D CA 1.382 55.339 54.000 -0.071 0.000 0.833 123 D CB -0.084 40.679 40.800 -0.062 0.000 0.961 123 D HN 0.315 nan 8.370 nan 0.000 0.470 124 A N 0.746 123.500 122.820 -0.110 0.000 1.933 124 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 124 A C 2.011 179.511 177.584 -0.140 0.000 1.175 124 A CA 1.666 53.635 52.037 -0.113 0.000 0.628 124 A CB -0.771 18.171 19.000 -0.097 0.000 0.814 124 A HN 0.208 nan 8.150 nan 0.000 0.444 125 N N -0.750 117.825 118.700 -0.208 0.000 2.142 125 N HA -0.090 4.649 4.740 -0.001 0.000 0.186 125 N C 1.672 176.872 175.510 -0.516 0.000 1.023 125 N CA 1.863 54.712 53.050 -0.333 0.000 0.852 125 N CB -0.291 37.996 38.487 -0.333 0.000 0.998 125 N HN 0.436 nan 8.380 nan 0.000 0.424 126 T N 0.880 115.147 114.554 -0.477 0.000 2.746 126 T HA -0.108 4.242 4.350 -0.001 0.000 0.267 126 T C 1.782 176.391 174.700 -0.152 0.000 1.039 126 T CA 0.690 62.597 62.100 -0.321 0.000 1.142 126 T CB -0.290 68.546 68.868 -0.053 0.000 0.866 126 T HN 0.096 nan 8.240 nan 0.000 0.444 127 L N 0.215 121.351 121.223 -0.144 0.000 2.093 127 L HA 0.145 4.485 4.340 -0.001 0.000 0.208 127 L C 1.955 178.746 176.870 -0.131 0.000 1.085 127 L CA 1.412 56.176 54.840 -0.127 0.000 0.755 127 L CB -0.669 41.300 42.059 -0.151 0.000 0.904 127 L HN 0.195 nan 8.230 nan 0.000 0.435 128 F N -1.333 118.417 119.950 -0.333 0.000 2.146 128 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 128 F C 1.599 177.100 175.800 -0.497 0.000 1.096 128 F CA 1.640 59.355 58.000 -0.475 0.000 1.275 128 F CB -0.092 38.473 39.000 -0.725 0.000 1.008 128 F HN 0.127 nan 8.300 nan 0.000 0.480 129 Y N -1.114 119.229 120.300 0.073 0.000 2.458 129 Y HA 0.182 4.732 4.550 -0.000 0.000 0.254 129 Y C 0.621 176.561 175.900 0.066 0.000 1.120 129 Y CA -0.467 57.689 58.100 0.094 0.000 1.282 129 Y CB -0.593 37.956 38.460 0.148 0.000 1.109 129 Y HN -0.108 nan 8.280 nan 0.000 0.526 136 S N 2.613 118.253 115.700 -0.100 0.000 2.448 136 S HA 0.323 4.792 4.470 -0.001 0.000 0.279 136 S C -1.697 172.837 174.600 -0.110 0.000 1.195 136 S CA -1.143 56.987 58.200 -0.117 0.000 1.051 136 S CB 0.908 64.000 63.200 -0.179 0.000 0.948 136 S HN 0.046 nan 8.310 nan 0.000 0.493 137 P HA -0.154 nan 4.420 nan 0.000 0.215 137 P C 1.325 178.587 177.300 -0.064 0.000 1.163 137 P CA 1.187 64.251 63.100 -0.060 0.000 0.894 137 P CB 0.121 31.795 31.700 -0.044 0.000 0.791 138 E N -0.558 119.597 120.200 -0.075 0.000 2.110 138 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 138 E C 2.104 178.655 176.600 -0.082 0.000 0.988 138 E CA 1.028 57.387 56.400 -0.067 0.000 0.804 138 E CB -0.429 29.230 29.700 -0.068 0.000 0.745 138 E HN 0.366 nan 8.360 nan 0.000 0.458 139 R N 0.605 121.002 120.500 -0.172 0.000 2.073 139 R HA -0.060 4.279 4.340 -0.001 0.000 0.229 139 R C 2.164 178.437 176.300 -0.046 0.000 1.120 139 R CA 0.730 56.691 56.100 -0.232 0.000 0.967 139 R CB -0.087 29.829 30.300 -0.639 0.000 0.862 139 R HN 0.133 nan 8.270 nan 0.000 0.436 140 E N 0.962 121.116 120.200 -0.077 0.000 2.077 140 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 140 E C 2.039 178.621 176.600 -0.030 0.000 0.989 140 E CA 1.045 57.404 56.400 -0.068 0.000 0.800 140 E CB -0.146 29.511 29.700 -0.072 0.000 0.746 140 E HN 0.316 nan 8.360 nan 0.000 0.452 141 R N 0.876 121.368 120.500 -0.014 0.000 2.103 141 R HA -0.125 4.215 4.340 -0.001 0.000 0.242 141 R C 1.512 177.835 176.300 0.040 0.000 1.142 141 R CA 0.837 56.944 56.100 0.011 0.000 0.960 141 R CB -0.242 30.063 30.300 0.007 0.000 0.858 141 R HN 0.083 nan 8.270 nan 0.000 0.439 145 K N 1.299 121.759 120.400 0.099 0.000 2.057 145 K HA -0.046 4.273 4.320 -0.001 0.000 0.207 145 K C 1.595 178.259 176.600 0.107 0.000 1.049 145 K CA 1.438 57.780 56.287 0.091 0.000 0.931 145 K CB 0.181 32.725 32.500 0.075 0.000 0.714 145 K HN -0.110 nan 8.250 nan 0.000 0.440 146 R N 1.089 121.672 120.500 0.139 0.000 2.073 146 R HA -0.052 4.288 4.340 -0.001 0.000 0.229 146 R C 2.050 178.475 176.300 0.209 0.000 1.120 146 R CA 1.294 57.478 56.100 0.141 0.000 0.967 146 R CB -0.688 29.713 30.300 0.169 0.000 0.862 146 R HN 0.440 nan 8.270 nan 0.000 0.436 147 E N 0.668 121.030 120.200 0.270 0.000 2.085 147 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 147 E C 2.143 178.854 176.600 0.184 0.000 0.994 147 E CA 0.992 57.548 56.400 0.260 0.000 0.801 147 E CB -0.107 29.751 29.700 0.264 0.000 0.743 147 E HN 0.285 nan 8.360 nan 0.000 0.453 148 R N 0.718 121.301 120.500 0.139 0.000 2.091 148 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 148 R C 2.250 178.600 176.300 0.083 0.000 1.136 148 R CA 1.332 57.491 56.100 0.099 0.000 0.959 148 R CB -0.159 30.190 30.300 0.083 0.000 0.856 148 R HN 0.271 nan 8.270 nan 0.000 0.437 149 E N -0.412 119.827 120.200 0.065 0.000 2.051 149 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 149 E C 1.823 178.405 176.600 -0.028 0.000 0.991 149 E CA 1.378 57.788 56.400 0.016 0.000 0.799 149 E CB -0.204 29.490 29.700 -0.010 0.000 0.748 149 E HN 0.329 nan 8.360 nan 0.000 0.449 150 Y N 1.306 121.528 120.300 -0.130 0.000 2.069 150 Y HA -0.284 4.266 4.550 -0.001 0.000 0.278 150 Y C 2.794 178.635 175.900 -0.098 0.000 1.175 150 Y CA 1.904 59.829 58.100 -0.292 0.000 1.134 150 Y CB -0.818 37.359 38.460 -0.472 0.000 0.965 150 Y HN 0.054 nan 8.280 nan 0.000 0.498 151 T N -0.570 114.056 114.554 0.120 0.000 2.708 151 T HA -0.187 4.162 4.350 -0.001 0.000 0.266 151 T C 1.659 176.413 174.700 0.088 0.000 1.037 151 T CA 1.716 63.864 62.100 0.081 0.000 1.146 151 T CB -0.317 68.586 68.868 0.058 0.000 0.865 151 T HN 0.398 nan 8.240 nan 0.000 0.435 152 E N 0.450 120.699 120.200 0.081 0.000 2.110 152 E HA 0.019 4.368 4.350 -0.001 0.000 0.193 152 E C 0.873 177.523 176.600 0.083 0.000 0.988 152 E CA 0.351 56.796 56.400 0.074 0.000 0.804 152 E CB -0.256 29.484 29.700 0.066 0.000 0.745 152 E HN 0.494 nan 8.360 nan 0.000 0.458 156 R N 0.755 121.308 120.500 0.090 0.000 2.091 156 R HA -0.084 4.256 4.340 -0.001 0.000 0.238 156 R C 2.028 178.372 176.300 0.072 0.000 1.136 156 R CA 1.284 57.428 56.100 0.074 0.000 0.959 156 R CB -0.125 30.210 30.300 0.058 0.000 0.856 156 R HN 0.081 nan 8.270 nan 0.000 0.437 157 L N -0.458 120.812 121.223 0.077 0.000 2.141 157 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 157 L C 2.006 178.918 176.870 0.070 0.000 1.094 157 L CA 1.503 56.376 54.840 0.056 0.000 0.763 157 L CB -0.431 41.652 42.059 0.039 0.000 0.908 157 L HN 0.101 nan 8.230 nan 0.000 0.437 158 Y N -0.647 119.662 120.300 0.014 0.000 2.263 158 Y HA -0.132 4.417 4.550 -0.001 0.000 0.292 158 Y C 2.351 178.258 175.900 0.012 0.000 1.130 158 Y CA 1.254 59.362 58.100 0.014 0.000 1.179 158 Y CB -0.179 38.292 38.460 0.019 0.000 0.998 158 Y HN 0.193 nan 8.280 nan 0.000 0.532 159 A N 0.134 123.046 122.820 0.153 0.000 1.902 159 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 159 A C 2.037 179.623 177.584 0.004 0.000 1.181 159 A CA 1.933 54.020 52.037 0.083 0.000 0.623 159 A CB -0.614 18.436 19.000 0.083 0.000 0.818 159 A HN 0.600 nan 8.150 nan 0.000 0.443 160 E N -0.723 119.472 120.200 -0.007 0.000 2.051 160 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 160 E C 2.144 178.704 176.600 -0.067 0.000 0.991 160 E CA 0.824 57.208 56.400 -0.027 0.000 0.799 160 E CB -0.397 29.293 29.700 -0.017 0.000 0.748 160 E HN 0.598 nan 8.360 nan 0.000 0.449 161 G N 0.728 109.458 108.800 -0.118 0.000 2.432 161 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.219 161 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.219 161 G C 1.699 176.479 174.900 -0.199 0.000 1.135 161 G CA 0.551 45.548 45.100 -0.172 0.000 0.767 161 G HN 0.107 nan 8.290 nan 0.000 0.550 162 V N 1.267 121.048 119.914 -0.221 0.000 2.379 162 V HA -0.032 4.088 4.120 -0.001 0.000 0.245 162 V C 3.275 179.326 176.094 -0.072 0.000 1.044 162 V CA 1.757 63.966 62.300 -0.152 0.000 1.036 162 V CB -0.613 31.153 31.823 -0.094 0.000 0.664 162 V HN 0.440 nan 8.190 nan 0.000 0.453 163 A N 0.683 123.472 122.820 -0.051 0.000 1.978 163 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 163 A C 2.270 179.835 177.584 -0.031 0.000 1.170 163 A CA 2.372 54.392 52.037 -0.028 0.000 0.636 163 A CB -0.773 18.216 19.000 -0.017 0.000 0.810 163 A HN 0.639 nan 8.150 nan 0.000 0.448 164 T N -4.717 109.811 114.554 -0.044 0.000 3.122 164 T HA 0.422 4.771 4.350 -0.001 0.000 0.250 164 T C 1.299 175.973 174.700 -0.043 0.000 1.067 164 T CA 0.981 63.058 62.100 -0.039 0.000 0.966 164 T CB 0.069 68.913 68.868 -0.041 0.000 1.002 164 T HN 1.679 nan 8.240 nan 0.000 0.542 165 G N 1.541 110.311 108.800 -0.050 0.000 2.162 165 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.260 165 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.260 165 G C 0.545 175.409 174.900 -0.060 0.000 0.976 165 G CA 0.548 45.619 45.100 -0.048 0.000 0.655 165 G HN 0.607 nan 8.290 nan 0.000 0.533 166 E N -0.764 119.389 120.200 -0.078 0.000 2.170 166 E HA 0.219 4.569 4.350 -0.001 0.000 0.191 166 E C 1.087 177.622 176.600 -0.108 0.000 0.981 166 E CA 0.256 56.605 56.400 -0.084 0.000 0.830 166 E CB 0.014 29.662 29.700 -0.086 0.000 0.775 166 E HN 0.599 nan 8.360 nan 0.000 0.470 167 L N 1.448 122.571 121.223 -0.166 0.000 2.330 167 L HA 0.318 4.658 4.340 -0.001 0.000 0.271 167 L C -0.341 176.444 176.870 -0.141 0.000 1.013 167 L CA -1.361 53.342 54.840 -0.229 0.000 0.816 167 L CB 1.495 43.212 42.059 -0.570 0.000 1.287 167 L HN 0.079 nan 8.230 nan 0.000 0.435 168 L N 1.843 123.044 121.223 -0.036 0.000 2.540 168 L HA -0.023 4.317 4.340 -0.001 0.000 0.276 168 L C 0.358 177.291 176.870 0.105 0.000 1.212 168 L CA 0.553 55.426 54.840 0.054 0.000 0.893 168 L CB -0.004 42.121 42.059 0.110 0.000 1.138 168 L HN 0.466 nan 8.230 nan 0.000 0.491 169 D N 4.839 125.279 120.400 0.067 0.000 2.498 169 D HA 0.225 4.865 4.640 -0.001 0.000 0.229 169 D C -0.655 175.707 176.300 0.103 0.000 1.188 169 D CA 0.143 54.191 54.000 0.080 0.000 1.028 169 D CB -0.083 40.739 40.800 0.036 0.000 1.087 169 D HN 0.362 nan 8.370 nan 0.000 0.510 170 V N 0.222 120.241 119.914 0.174 0.000 3.040 170 V HA 0.441 4.561 4.120 -0.001 0.000 0.312 170 V C 0.118 176.275 176.094 0.106 0.000 1.115 170 V CA -1.255 61.108 62.300 0.105 0.000 0.998 170 V CB 1.968 33.826 31.823 0.058 0.000 1.042 170 V HN 0.214 nan 8.190 nan 0.000 0.433 171 D N 2.855 123.273 120.400 0.031 0.000 2.531 171 D HA 0.095 4.734 4.640 -0.001 0.000 0.239 171 D C -1.586 174.686 176.300 -0.047 0.000 1.144 171 D CA -0.667 53.342 54.000 0.015 0.000 0.869 171 D CB 1.954 42.750 40.800 -0.006 0.000 1.160 171 D HN 0.418 nan 8.370 nan 0.000 0.484 172 P HA -0.143 nan 4.420 nan 0.000 0.216 172 P C 1.247 178.465 177.300 -0.137 0.000 1.153 172 P CA 1.401 64.471 63.100 -0.050 0.000 0.858 172 P CB 0.125 31.885 31.700 0.100 0.000 0.789 173 T N -1.018 113.497 114.554 -0.066 0.000 2.746 173 T HA -0.089 4.260 4.350 -0.001 0.000 0.267 173 T C 1.845 176.490 174.700 -0.091 0.000 1.039 173 T CA 1.251 63.317 62.100 -0.057 0.000 1.142 173 T CB -1.022 67.832 68.868 -0.022 0.000 0.866 173 T HN -0.082 nan 8.240 nan 0.000 0.444 174 V N 1.687 121.537 119.914 -0.106 0.000 2.358 174 V HA -0.112 4.007 4.120 -0.001 0.000 0.246 174 V C 2.921 178.915 176.094 -0.167 0.000 1.047 174 V CA 1.559 63.793 62.300 -0.109 0.000 1.035 174 V CB -1.257 30.516 31.823 -0.083 0.000 0.658 174 V HN 0.526 nan 8.190 nan 0.000 0.452 175 A N 0.107 122.746 122.820 -0.301 0.000 1.858 175 A HA -0.228 4.091 4.320 -0.001 0.000 0.216 175 A C 2.421 179.822 177.584 -0.306 0.000 1.190 175 A CA 2.604 54.379 52.037 -0.437 0.000 0.617 175 A CB -1.144 17.162 19.000 -1.157 0.000 0.827 175 A HN 0.489 nan 8.150 nan 0.000 0.443 176 T N 0.497 114.882 114.554 -0.282 0.000 2.684 176 T HA -0.094 4.255 4.350 -0.001 0.000 0.267 176 T C 2.189 176.839 174.700 -0.083 0.000 1.036 176 T CA 1.897 63.920 62.100 -0.128 0.000 1.148 176 T CB -0.529 68.297 68.868 -0.069 0.000 0.863 176 T HN 0.611 nan 8.240 nan 0.000 0.436 177 A N 1.044 123.816 122.820 -0.080 0.000 1.969 177 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 177 A C 2.546 180.094 177.584 -0.059 0.000 1.169 177 A CA 1.881 53.883 52.037 -0.058 0.000 0.635 177 A CB -1.042 17.929 19.000 -0.047 0.000 0.810 177 A HN 0.482 nan 8.150 nan 0.000 0.445 178 T N 0.331 114.841 114.554 -0.072 0.000 2.812 178 T HA -0.004 4.345 4.350 -0.001 0.000 0.264 178 T C 1.827 176.509 174.700 -0.031 0.000 1.042 178 T CA 1.338 63.402 62.100 -0.060 0.000 1.140 178 T CB -0.311 68.517 68.868 -0.066 0.000 0.870 178 T HN 0.358 nan 8.240 nan 0.000 0.445 179 L N 0.407 121.612 121.223 -0.029 0.000 2.027 179 L HA 0.016 4.356 4.340 -0.001 0.000 0.206 179 L C 2.498 179.387 176.870 0.030 0.000 1.074 179 L CA 1.096 55.944 54.840 0.014 0.000 0.745 179 L CB -0.601 41.472 42.059 0.023 0.000 0.898 179 L HN 0.219 nan 8.230 nan 0.000 0.433 180 L N -0.421 120.797 121.223 -0.009 0.000 2.056 180 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 180 L C 2.716 179.611 176.870 0.042 0.000 1.078 180 L CA 1.336 56.158 54.840 -0.030 0.000 0.749 180 L CB -1.203 40.760 42.059 -0.159 0.000 0.901 180 L HN 0.326 nan 8.230 nan 0.000 0.433 181 G N -0.209 108.598 108.800 0.012 0.000 2.469 181 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.219 181 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.219 181 G C 1.762 176.712 174.900 0.084 0.000 1.150 181 G CA 0.918 46.032 45.100 0.023 0.000 0.763 181 G HN 0.479 nan 8.290 nan 0.000 0.561 182 A N 1.005 123.869 122.820 0.074 0.000 1.933 182 A HA 0.283 4.602 4.320 -0.001 0.000 0.218 182 A C 2.804 180.510 177.584 0.203 0.000 1.175 182 A CA 2.260 54.373 52.037 0.126 0.000 0.628 182 A CB -0.698 18.355 19.000 0.090 0.000 0.814 182 A HN 0.785 nan 8.150 nan 0.000 0.444 183 A N -0.089 122.833 122.820 0.171 0.000 1.873 183 A HA -0.019 4.300 4.320 -0.001 0.000 0.215 183 A C 2.106 179.769 177.584 0.133 0.000 1.186 183 A CA 1.423 53.558 52.037 0.164 0.000 0.616 183 A CB -0.572 18.569 19.000 0.236 0.000 0.823 183 A HN 0.474 nan 8.150 nan 0.000 0.442 184 I N -1.852 118.819 120.570 0.169 0.000 2.226 184 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 184 I C 2.454 178.706 176.117 0.225 0.000 1.100 184 I CA 1.142 62.542 61.300 0.167 0.000 1.374 184 I CB -0.336 37.738 38.000 0.124 0.000 1.057 184 I HN 0.654 nan 8.210 nan 0.000 0.413 185 W N 2.373 123.676 121.300 0.005 0.000 2.359 185 W HA -0.287 4.374 4.660 0.002 0.000 0.275 185 W C 2.551 179.016 176.519 -0.090 0.000 1.217 185 W CA 1.947 59.261 57.345 -0.051 0.000 1.196 185 W CB -0.162 29.338 29.460 0.066 0.000 1.129 185 W HN 0.379 nan 8.180 nan 0.000 0.566 186 T N -1.394 113.115 114.554 -0.076 0.000 2.760 186 T HA -0.381 3.969 4.350 -0.001 0.000 0.269 186 T C 1.565 175.893 174.700 -0.619 0.000 1.047 186 T CA 1.889 63.571 62.100 -0.698 0.000 1.139 186 T CB -1.368 67.195 68.868 -0.509 0.000 0.855 186 T HN 0.481 nan 8.240 nan 0.000 0.471 187 Y N 1.805 121.890 120.300 -0.360 0.000 2.333 187 Y HA 0.130 4.680 4.550 -0.001 0.000 0.290 187 Y C 2.403 178.121 175.900 -0.303 0.000 1.144 187 Y CA 0.472 58.413 58.100 -0.266 0.000 1.228 187 Y CB -0.472 37.899 38.460 -0.148 0.000 0.985 187 Y HN 0.065 nan 8.280 nan 0.000 0.542 188 R N -0.070 119.874 120.500 -0.926 0.000 2.161 188 R HA -0.022 4.318 4.340 -0.001 0.000 0.213 188 R C 1.826 177.906 176.300 -0.366 0.000 1.055 188 R CA 1.390 57.014 56.100 -0.792 0.000 0.996 188 R CB -0.384 29.127 30.300 -1.316 0.000 0.901 188 R HN 0.776 nan 8.270 nan 0.000 0.456 189 W N -1.045 120.043 121.300 -0.354 0.000 2.871 189 W HA 0.165 4.825 4.660 -0.000 0.000 0.267 189 W C 0.019 176.520 176.519 -0.031 0.000 1.180 189 W CA -0.565 56.686 57.345 -0.156 0.000 1.463 189 W CB -0.624 28.776 29.460 -0.099 0.000 0.966 189 W HN -0.232 nan 8.180 nan 0.000 0.605 190 Y N 4.817 124.692 120.300 -0.708 0.000 2.632 190 Y HA 0.164 4.713 4.550 -0.001 0.000 0.329 190 Y C -0.306 175.472 175.900 -0.203 0.000 1.174 190 Y CA 0.362 58.114 58.100 -0.579 0.000 1.469 190 Y CB 0.268 38.272 38.460 -0.759 0.000 1.242 190 Y HN -0.149 nan 8.280 nan 0.000 0.540 191 D N 8.718 128.686 120.400 -0.719 0.000 2.414 191 D HA 0.273 4.913 4.640 -0.001 0.000 0.232 191 D C -2.072 173.667 176.300 -0.934 0.000 1.070 191 D CA -2.352 51.299 54.000 -0.581 0.000 0.839 191 D CB 1.947 42.602 40.800 -0.241 0.000 1.079 191 D HN 0.345 nan 8.370 nan 0.000 0.521 192 P HA -0.063 nan 4.420 nan 0.000 0.218 192 P C 0.438 177.600 177.300 -0.230 0.000 1.149 192 P CA 0.926 63.739 63.100 -0.477 0.000 0.817 192 P CB 0.351 31.946 31.700 -0.175 0.000 0.785 193 E N -0.403 119.684 120.200 -0.190 0.000 2.494 193 E HA 0.143 4.492 4.350 -0.001 0.000 0.193 193 E C 1.205 177.754 176.600 -0.086 0.000 1.074 193 E CA -0.312 56.027 56.400 -0.101 0.000 0.867 193 E CB -0.183 29.472 29.700 -0.075 0.000 0.924 193 E HN 0.212 nan 8.360 nan 0.000 0.502 194 G N 1.244 109.971 108.800 -0.121 0.000 2.580 194 G HA2 0.002 3.962 3.960 -0.001 0.000 0.278 194 G HA3 0.002 3.962 3.960 -0.001 0.000 0.278 194 G C 0.918 175.816 174.900 -0.003 0.000 1.212 194 G CA -0.517 44.550 45.100 -0.056 0.000 0.939 194 G HN 0.149 nan 8.290 nan 0.000 0.513 195 R N -0.556 119.958 120.500 0.024 0.000 2.096 195 R HA -0.089 4.251 4.340 -0.001 0.000 0.240 195 R C 0.621 176.962 176.300 0.069 0.000 1.139 195 R CA 0.814 56.940 56.100 0.042 0.000 0.952 195 R CB -0.833 29.492 30.300 0.042 0.000 0.854 195 R HN 0.299 nan 8.270 nan 0.000 0.436 196 L N 3.065 124.352 121.223 0.108 0.000 2.349 196 L HA 0.143 4.483 4.340 -0.001 0.000 0.275 196 L C 0.620 177.603 176.870 0.188 0.000 1.115 196 L CA -0.618 54.309 54.840 0.146 0.000 0.820 196 L CB 1.438 43.610 42.059 0.189 0.000 1.135 196 L HN 0.355 nan 8.230 nan 0.000 0.445 197 S N 1.850 117.639 115.700 0.149 0.000 2.655 197 S HA 0.384 4.854 4.470 -0.001 0.000 0.265 197 S C 1.086 175.770 174.600 0.141 0.000 1.240 197 S CA -0.182 58.109 58.200 0.153 0.000 0.986 197 S CB 1.494 64.746 63.200 0.087 0.000 0.985 197 S HN 0.675 nan 8.310 nan 0.000 0.562 198 A N 0.540 123.410 122.820 0.083 0.000 1.933 198 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 198 A C 1.791 179.318 177.584 -0.095 0.000 1.175 198 A CA 1.623 53.588 52.037 -0.119 0.000 0.628 198 A CB -1.054 17.883 19.000 -0.106 0.000 0.814 198 A HN 0.876 nan 8.150 nan 0.000 0.444 199 D N -0.282 120.104 120.400 -0.023 0.000 2.144 199 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 199 D C 1.886 178.192 176.300 0.010 0.000 0.978 199 D CA 1.452 55.448 54.000 -0.008 0.000 0.833 199 D CB -0.285 40.521 40.800 0.010 0.000 0.961 199 D HN 0.664 nan 8.370 nan 0.000 0.470 200 E N 0.353 120.573 120.200 0.032 0.000 2.072 200 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 200 E C 2.344 178.982 176.600 0.064 0.000 0.985 200 E CA 0.470 56.903 56.400 0.055 0.000 0.801 200 E CB 0.166 29.911 29.700 0.075 0.000 0.750 200 E HN 0.060 nan 8.360 nan 0.000 0.452 201 V N 0.967 120.912 119.914 0.053 0.000 2.358 201 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 201 V C 2.307 178.419 176.094 0.031 0.000 1.047 201 V CA 1.206 63.547 62.300 0.070 0.000 1.035 201 V CB -0.312 31.502 31.823 -0.016 0.000 0.658 201 V HN 0.128 nan 8.190 nan 0.000 0.452 202 V N -0.154 119.741 119.914 -0.031 0.000 2.295 202 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 202 V C 2.635 178.742 176.094 0.022 0.000 1.049 202 V CA 2.109 64.395 62.300 -0.024 0.000 1.024 202 V CB -0.579 31.212 31.823 -0.054 0.000 0.648 202 V HN 0.569 nan 8.190 nan 0.000 0.447 203 E N 0.255 120.476 120.200 0.035 0.000 2.051 203 E HA -0.249 4.100 4.350 -0.001 0.000 0.192 203 E C 2.272 178.920 176.600 0.080 0.000 0.991 203 E CA 1.784 58.221 56.400 0.061 0.000 0.799 203 E CB -0.126 29.607 29.700 0.056 0.000 0.748 203 E HN 0.701 nan 8.360 nan 0.000 0.449 204 Q N -0.037 119.812 119.800 0.081 0.000 2.079 204 Q HA -0.086 4.253 4.340 -0.001 0.000 0.200 204 Q C 2.524 178.585 176.000 0.102 0.000 0.974 204 Q CA 1.270 57.127 55.803 0.090 0.000 0.840 204 Q CB -0.055 28.739 28.738 0.093 0.000 0.898 204 Q HN 0.339 nan 8.270 nan 0.000 0.430 205 I N 0.877 121.515 120.570 0.114 0.000 2.127 205 I HA -0.298 3.872 4.170 -0.001 0.000 0.241 205 I C 2.672 178.855 176.117 0.110 0.000 1.075 205 I CA 1.725 63.100 61.300 0.125 0.000 1.334 205 I CB -0.591 37.495 38.000 0.143 0.000 1.040 205 I HN 0.378 nan 8.210 nan 0.000 0.405 206 T N -1.325 113.286 114.554 0.096 0.000 2.867 206 T HA -0.220 4.129 4.350 -0.001 0.000 0.268 206 T C 1.958 176.760 174.700 0.169 0.000 1.057 206 T CA 1.069 63.234 62.100 0.110 0.000 1.136 206 T CB -0.375 68.513 68.868 0.034 0.000 0.874 206 T HN 0.285 nan 8.240 nan 0.000 0.466 207 R N -0.073 120.513 120.500 0.142 0.000 2.115 207 R HA 0.157 4.496 4.340 -0.001 0.000 0.226 207 R C 2.331 178.690 176.300 0.098 0.000 1.100 207 R CA 0.685 56.855 56.100 0.117 0.000 0.980 207 R CB -0.420 29.934 30.300 0.091 0.000 0.875 207 R HN 0.373 nan 8.270 nan 0.000 0.445 208 L N 0.810 122.094 121.223 0.102 0.000 2.005 208 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 208 L C 1.882 178.816 176.870 0.107 0.000 1.072 208 L CA 1.694 56.596 54.840 0.104 0.000 0.744 208 L CB -0.374 41.746 42.059 0.103 0.000 0.895 208 L HN 0.218 nan 8.230 nan 0.000 0.433 209 L N -1.264 120.025 121.223 0.110 0.000 2.083 209 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 209 L C 2.431 179.363 176.870 0.105 0.000 1.083 209 L CA 0.787 55.691 54.840 0.107 0.000 0.752 209 L CB -0.725 41.398 42.059 0.108 0.000 0.899 209 L HN 0.359 nan 8.230 nan 0.000 0.433 210 L N 0.186 121.477 121.223 0.113 0.000 2.005 210 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 210 L C 1.777 178.678 176.870 0.051 0.000 1.072 210 L CA 2.045 56.942 54.840 0.095 0.000 0.744 210 L CB -0.610 41.510 42.059 0.101 0.000 0.895 210 L HN 0.232 nan 8.230 nan 0.000 0.433 211 N N -0.518 118.208 118.700 0.043 0.000 2.392 211 N HA 0.338 5.077 4.740 -0.001 0.000 0.177 211 N C 0.556 176.068 175.510 0.002 0.000 1.066 211 N CA 0.514 53.574 53.050 0.017 0.000 0.895 211 N CB 0.246 38.743 38.487 0.018 0.000 0.988 211 N HN 0.544 nan 8.380 nan 0.000 0.457 212 G N 0.762 109.576 108.800 0.022 0.000 2.795 212 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.664 212 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.664 212 G C 0.167 175.084 174.900 0.027 0.000 1.381 212 G CA 0.040 45.135 45.100 -0.009 0.000 0.853 212 G HN 0.396 nan 8.290 nan 0.000 0.545 213 Y N -0.705 119.600 120.300 0.008 0.000 2.475 213 Y HA 0.383 4.932 4.550 -0.002 0.000 0.289 213 Y C 1.648 177.548 175.900 0.001 0.000 1.121 213 Y CA 0.725 58.827 58.100 0.003 0.000 1.257 213 Y CB 0.073 38.529 38.460 -0.005 0.000 1.026 213 Y HN 0.621 nan 8.280 nan 0.000 0.555 214 R N 2.520 122.879 120.500 -0.234 0.000 2.234 214 R HA 0.262 4.602 4.340 -0.001 0.000 0.324 214 R C -0.426 175.833 176.300 -0.068 0.000 1.054 214 R CA -0.483 55.539 56.100 -0.129 0.000 0.912 214 R CB 0.547 30.707 30.300 -0.233 0.000 1.030 214 R HN 0.271 nan 8.270 nan 0.000 0.455 215 R N 4.198 124.688 120.500 -0.018 0.000 2.643 215 R HA 0.117 4.456 4.340 -0.001 0.000 0.270 215 R C -1.769 174.517 176.300 -0.024 0.000 1.061 215 R CA -1.217 54.875 56.100 -0.012 0.000 1.107 215 R CB 0.144 30.446 30.300 0.003 0.000 0.999 215 R HN 0.557 nan 8.270 nan 0.000 0.460 216 P HA -0.017 nan 4.420 nan 0.000 0.263 216 P C -0.585 176.704 177.300 -0.019 0.000 1.195 216 P CA 0.070 63.155 63.100 -0.024 0.000 0.762 216 P CB 0.654 32.342 31.700 -0.020 0.000 0.799 217 A N 0.000 122.807 122.820 -0.022 0.000 2.254 217 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 217 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 217 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486