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 1gmo_1_E DATA FIRST_RESID 37 DATA SEQUENCE NTIHEFKKSA KTTLIKIDPA LKIKTKKVNT ADQcADRcTR NKGLPFTcKA DATA SEQUENCE FVFDKARKQc LWFPFNSMSS GVKKEFGHEF DLYENKDYIR NcIIGKGRSY DATA SEQUENCE KGTVSITKSG IKcQPWSSMI PHEHSFLPSS YRGKDLQENY cRNPRGEEGG DATA SEQUENCE PWcFTSNPEV RYEVcDIPQc SEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 37 N HA 0.000 nan 4.740 nan 0.000 0.220 37 N C 0.000 175.555 175.510 0.076 0.000 1.280 37 N CA 0.000 53.074 53.050 0.039 0.000 0.885 37 N CB 0.000 38.500 38.487 0.021 0.000 1.341 38 T N -4.628 109.999 114.554 0.122 0.000 3.191 38 T HA 0.460 4.810 4.350 0.000 0.000 0.285 38 T C 2.121 177.048 174.700 0.378 0.000 0.887 38 T CA 1.498 63.724 62.100 0.209 0.000 0.881 38 T CB -1.102 67.909 68.868 0.239 0.000 1.217 38 T HN 1.269 nan 8.240 nan 0.000 0.591 39 I N 1.249 121.986 120.570 0.279 0.000 2.399 39 I HA 0.064 4.234 4.170 0.000 0.000 0.254 39 I C 2.571 178.953 176.117 0.442 0.000 1.146 39 I CA 2.490 63.971 61.300 0.302 0.000 1.412 39 I CB -2.326 35.696 38.000 0.037 0.000 1.076 39 I HN 0.963 nan 8.210 nan 0.000 0.432 40 H N -0.469 118.786 119.070 0.307 0.000 2.543 40 H HA 0.355 4.911 4.556 0.000 0.000 0.269 40 H C 1.713 177.180 175.328 0.233 0.000 1.005 40 H CA 0.760 56.964 56.048 0.259 0.000 1.146 40 H CB -0.455 29.409 29.762 0.169 0.000 1.353 40 H HN 0.825 nan 8.280 nan 0.000 0.595 41 E N -1.034 119.319 120.200 0.255 0.000 2.498 41 E HA 0.200 4.550 4.350 0.000 0.000 0.203 41 E C -0.875 175.691 176.600 -0.056 0.000 1.013 41 E CA -0.334 56.096 56.400 0.050 0.000 0.927 41 E CB 0.515 30.172 29.700 -0.071 0.000 1.012 41 E HN 0.670 nan 8.360 nan 0.000 0.482 42 F N 1.060 121.124 119.950 0.191 0.000 2.509 42 F HA 0.335 4.862 4.527 0.000 0.000 0.334 42 F C 0.463 176.356 175.800 0.155 0.000 1.060 42 F CA -0.967 57.149 58.000 0.194 0.000 0.997 42 F CB 0.939 40.116 39.000 0.295 0.000 1.271 42 F HN -0.372 nan 8.300 nan 0.000 0.488 43 K N 1.620 122.185 120.400 0.276 0.000 2.292 43 K HA 0.513 4.833 4.320 0.000 0.000 0.270 43 K C -0.474 176.143 176.600 0.029 0.000 1.062 43 K CA -0.472 55.894 56.287 0.131 0.000 0.916 43 K CB 0.601 33.084 32.500 -0.029 0.000 1.166 43 K HN 0.704 nan 8.250 nan 0.000 0.458 44 K N 1.697 122.072 120.400 -0.042 0.000 2.326 44 K HA 0.190 4.510 4.320 0.000 0.000 0.275 44 K C -0.385 176.116 176.600 -0.166 0.000 1.018 44 K CA -0.308 55.759 56.287 -0.367 0.000 0.962 44 K CB 1.042 33.303 32.500 -0.398 0.000 0.953 44 K HN 0.601 nan 8.250 nan 0.000 0.475 45 S N 1.121 116.682 115.700 -0.232 0.000 2.279 45 S HA 0.532 5.002 4.470 0.000 0.000 0.176 45 S C -0.017 174.533 174.600 -0.084 0.000 1.554 45 S CA -0.296 57.851 58.200 -0.088 0.000 1.242 45 S CB 0.605 63.774 63.200 -0.051 0.000 1.163 45 S HN 1.150 nan 8.310 nan 0.000 0.449 46 A N 2.139 124.925 122.820 -0.058 0.000 2.614 46 A HA 0.428 4.748 4.320 0.000 0.000 0.231 46 A C 1.252 178.818 177.584 -0.030 0.000 1.076 46 A CA 0.774 52.795 52.037 -0.027 0.000 0.767 46 A CB -0.667 18.342 19.000 0.015 0.000 1.012 46 A HN 1.826 nan 8.150 nan 0.000 0.512 47 K N -0.089 120.257 120.400 -0.090 0.000 3.356 47 K HA -0.031 4.289 4.320 0.000 0.000 0.270 47 K C 0.263 176.722 176.600 -0.235 0.000 0.901 47 K CA 2.039 58.139 56.287 -0.312 0.000 0.688 47 K CB -2.635 29.549 32.500 -0.528 0.000 1.460 47 K HN 1.782 nan 8.250 nan 0.000 0.458 48 T N -1.189 113.335 114.554 -0.049 0.000 2.843 48 T HA 0.852 5.202 4.350 0.000 0.000 0.302 48 T C -0.255 174.447 174.700 0.003 0.000 1.232 48 T CA 0.112 62.208 62.100 -0.006 0.000 1.009 48 T CB 2.257 71.124 68.868 -0.002 0.000 1.254 48 T HN 1.032 nan 8.240 nan 0.000 0.504 49 T N -0.540 113.950 114.554 -0.106 0.000 2.749 49 T HA 0.703 5.053 4.350 0.000 0.000 0.310 49 T C -1.721 172.836 174.700 -0.238 0.000 1.496 49 T CA -0.248 61.695 62.100 -0.262 0.000 1.006 49 T CB 0.731 69.104 68.868 -0.825 0.000 1.457 49 T HN 0.922 nan 8.240 nan 0.000 0.497 50 L N 1.022 122.061 121.223 -0.306 0.000 2.330 50 L HA 1.043 5.383 4.340 0.000 0.000 0.271 50 L C 0.435 177.088 176.870 -0.361 0.000 1.013 50 L CA -0.654 53.978 54.840 -0.347 0.000 0.816 50 L CB 0.389 42.179 42.059 -0.449 0.000 1.287 50 L HN 1.293 nan 8.230 nan 0.000 0.435 51 I N 0.681 121.069 120.570 -0.304 0.000 2.499 51 I HA 0.858 5.028 4.170 0.000 0.000 0.288 51 I C 0.226 176.172 176.117 -0.284 0.000 1.048 51 I CA -0.834 60.324 61.300 -0.237 0.000 1.062 51 I CB 0.837 38.738 38.000 -0.165 0.000 1.238 51 I HN 1.294 nan 8.210 nan 0.000 0.426 52 K N 3.755 124.009 120.400 -0.242 0.000 2.310 52 K HA 0.772 5.092 4.320 0.000 0.000 0.290 52 K C 0.865 177.353 176.600 -0.187 0.000 1.077 52 K CA 0.307 56.422 56.287 -0.288 0.000 0.922 52 K CB 0.143 32.531 32.500 -0.186 0.000 1.057 52 K HN 2.244 nan 8.250 nan 0.000 0.479 53 I N 0.261 120.709 120.570 -0.203 0.000 2.333 53 I HA -0.003 4.167 4.170 0.000 0.000 0.246 53 I C 1.125 177.175 176.117 -0.113 0.000 1.106 53 I CA 1.100 62.319 61.300 -0.135 0.000 1.411 53 I CB -0.458 37.463 38.000 -0.132 0.000 1.082 53 I HN 0.843 nan 8.210 nan 0.000 0.420 54 D N 1.494 121.808 120.400 -0.143 0.000 2.371 54 D HA 0.115 4.755 4.640 0.000 0.000 0.256 54 D C -1.460 174.796 176.300 -0.074 0.000 1.193 54 D CA -1.486 52.452 54.000 -0.105 0.000 0.881 54 D CB 1.551 42.276 40.800 -0.127 0.000 1.143 54 D HN 0.335 nan 8.370 nan 0.000 0.473 55 P HA 0.010 nan 4.420 nan 0.000 0.236 55 P C 0.713 178.016 177.300 0.005 0.000 1.177 55 P CA 0.214 63.306 63.100 -0.013 0.000 0.773 55 P CB 0.401 32.096 31.700 -0.008 0.000 0.878 56 A N 0.175 122.994 122.820 -0.002 0.000 2.123 56 A HA 0.296 4.616 4.320 0.000 0.000 0.214 56 A C 1.579 179.183 177.584 0.033 0.000 1.152 56 A CA 0.360 52.407 52.037 0.016 0.000 0.728 56 A CB -1.197 17.807 19.000 0.007 0.000 0.814 56 A HN 0.254 nan 8.150 nan 0.000 0.464 57 L N 0.557 121.798 121.223 0.030 0.000 2.369 57 L HA 0.647 4.987 4.340 0.000 0.000 0.279 57 L C 0.783 177.727 176.870 0.124 0.000 1.108 57 L CA 0.104 54.994 54.840 0.084 0.000 0.852 57 L CB -1.767 40.344 42.059 0.087 0.000 1.169 57 L HN 0.681 nan 8.230 nan 0.000 0.452 58 K N 3.483 123.937 120.400 0.090 0.000 2.187 58 K HA 0.812 5.132 4.320 0.000 0.000 0.247 58 K C -0.131 176.522 176.600 0.088 0.000 1.019 58 K CA 0.462 56.817 56.287 0.114 0.000 0.893 58 K CB 0.512 33.117 32.500 0.175 0.000 1.025 58 K HN 0.917 nan 8.250 nan 0.000 0.500 59 I N -1.250 119.446 120.570 0.209 0.000 3.263 59 I HA 0.738 4.908 4.170 0.000 0.000 0.314 59 I C -0.218 176.116 176.117 0.362 0.000 1.269 59 I CA -1.150 60.299 61.300 0.249 0.000 0.942 59 I CB 2.472 40.640 38.000 0.280 0.000 1.305 59 I HN 0.833 nan 8.210 nan 0.000 0.474 60 K N 0.665 121.270 120.400 0.341 0.000 2.556 60 K HA 0.881 5.201 4.320 0.000 0.000 0.274 60 K C -0.881 175.876 176.600 0.261 0.000 0.966 60 K CA -0.271 56.212 56.287 0.325 0.000 0.865 60 K CB 1.909 34.631 32.500 0.369 0.000 1.444 60 K HN 0.879 nan 8.250 nan 0.000 0.433 61 T N -3.237 111.453 114.554 0.228 0.000 2.792 61 T HA 0.936 5.286 4.350 0.000 0.000 0.303 61 T C -0.706 174.079 174.700 0.141 0.000 1.310 61 T CA 0.072 62.206 62.100 0.058 0.000 1.007 61 T CB 1.413 70.277 68.868 -0.006 0.000 1.335 61 T HN 1.945 nan 8.240 nan 0.000 0.504 62 K N -0.848 119.559 120.400 0.012 0.000 2.594 62 K HA 0.745 5.065 4.320 0.000 0.000 0.262 62 K C -0.667 175.940 176.600 0.011 0.000 0.954 62 K CA -0.345 55.993 56.287 0.084 0.000 0.917 62 K CB -0.016 32.636 32.500 0.253 0.000 1.343 62 K HN 1.494 nan 8.250 nan 0.000 0.428 63 K N 1.165 121.579 120.400 0.023 0.000 2.383 63 K HA 0.710 5.030 4.320 0.000 0.000 0.286 63 K C 0.656 177.286 176.600 0.050 0.000 1.051 63 K CA 0.260 56.561 56.287 0.023 0.000 0.974 63 K CB 0.004 32.514 32.500 0.016 0.000 0.968 63 K HN 2.008 nan 8.250 nan 0.000 0.475 64 V N -2.065 117.896 119.914 0.080 0.000 3.271 64 V HA 0.793 4.913 4.120 0.000 0.000 0.305 64 V C 1.102 177.253 176.094 0.095 0.000 1.303 64 V CA 0.275 62.620 62.300 0.074 0.000 1.038 64 V CB 1.191 33.042 31.823 0.047 0.000 1.197 64 V HN 0.806 nan 8.190 nan 0.000 0.478 65 N N -0.199 118.529 118.700 0.047 0.000 2.319 65 N HA 0.274 5.014 4.740 0.000 0.000 0.189 65 N C 1.012 176.538 175.510 0.027 0.000 1.042 65 N CA 1.151 54.227 53.050 0.043 0.000 0.879 65 N CB -0.545 37.945 38.487 0.005 0.000 1.052 65 N HN 1.308 nan 8.380 nan 0.000 0.446 66 T N -4.565 109.915 114.554 -0.123 0.000 2.932 66 T HA 0.699 5.049 4.350 0.000 0.000 0.289 66 T C 1.217 175.477 174.700 -0.733 0.000 1.039 66 T CA 0.070 61.976 62.100 -0.324 0.000 1.024 66 T CB 1.595 70.338 68.868 -0.208 0.000 1.090 66 T HN 0.513 nan 8.240 nan 0.000 0.496 67 A N 0.836 122.958 122.820 -1.163 0.000 2.019 67 A HA -0.057 4.263 4.320 0.000 0.000 0.219 67 A C 1.887 179.068 177.584 -0.671 0.000 1.164 67 A CA 1.544 52.831 52.037 -1.250 0.000 0.644 67 A CB -1.007 17.434 19.000 -0.931 0.000 0.805 67 A HN 0.945 nan 8.150 nan 0.000 0.449 68 D N -0.593 119.539 120.400 -0.448 0.000 2.158 68 D HA -0.215 4.425 4.640 0.000 0.000 0.197 68 D C 2.406 178.539 176.300 -0.278 0.000 0.995 68 D CA 2.041 55.870 54.000 -0.285 0.000 0.846 68 D CB -0.501 40.197 40.800 -0.171 0.000 0.941 68 D HN 0.691 nan 8.370 nan 0.000 0.456 69 Q N 0.591 120.224 119.800 -0.278 0.000 2.170 69 Q HA -0.146 4.194 4.340 0.000 0.000 0.203 69 Q C 2.447 178.340 176.000 -0.179 0.000 0.976 69 Q CA 1.707 57.401 55.803 -0.181 0.000 0.858 69 Q CB -1.384 27.277 28.738 -0.129 0.000 0.907 69 Q HN 0.468 nan 8.270 nan 0.000 0.433 70 c N -0.145 118.214 118.600 -0.401 0.000 2.466 70 c HA 0.320 4.890 4.570 0.000 0.000 0.278 70 c C 3.135 176.749 174.090 -0.793 0.000 1.288 70 c CA 0.409 56.403 56.329 -0.558 0.000 1.722 70 c CB -0.887 40.932 42.510 -1.153 0.000 2.017 70 c HN 0.826 nan 8.230 nan 0.000 0.488 71 A N 1.648 123.905 122.820 -0.939 0.000 1.841 71 A HA -0.219 4.101 4.320 0.000 0.000 0.216 71 A C 1.786 179.325 177.584 -0.075 0.000 1.199 71 A CA 2.303 54.012 52.037 -0.546 0.000 0.621 71 A CB -0.913 17.939 19.000 -0.247 0.000 0.835 71 A HN 0.505 nan 8.150 nan 0.000 0.445 72 D N -0.888 119.476 120.400 -0.061 0.000 2.158 72 D HA -0.192 4.448 4.640 0.000 0.000 0.197 72 D C 2.020 178.296 176.300 -0.040 0.000 0.995 72 D CA 1.631 55.629 54.000 -0.004 0.000 0.846 72 D CB -0.365 40.416 40.800 -0.032 0.000 0.941 72 D HN 0.586 nan 8.370 nan 0.000 0.456 73 R N 0.087 120.524 120.500 -0.104 0.000 2.148 73 R HA -0.073 4.267 4.340 0.000 0.000 0.227 73 R C 2.293 178.425 176.300 -0.279 0.000 1.103 73 R CA 1.046 57.013 56.100 -0.223 0.000 0.983 73 R CB -0.465 29.631 30.300 -0.340 0.000 0.874 73 R HN 0.242 nan 8.270 nan 0.000 0.451 74 c N 0.090 118.618 118.600 -0.119 0.000 2.486 74 c HA 0.039 4.609 4.570 0.000 0.000 0.279 74 c C 2.439 176.629 174.090 0.167 0.000 1.302 74 c CA 1.344 57.693 56.329 0.033 0.000 1.720 74 c CB -0.727 41.999 42.510 0.361 0.000 2.030 74 c HN 0.607 nan 8.230 nan 0.000 0.490 75 T N 0.630 115.341 114.554 0.261 0.000 2.684 75 T HA -0.184 4.166 4.350 0.000 0.000 0.267 75 T C 1.703 176.444 174.700 0.067 0.000 1.036 75 T CA 1.479 63.697 62.100 0.196 0.000 1.148 75 T CB -0.371 68.608 68.868 0.185 0.000 0.863 75 T HN 0.579 nan 8.240 nan 0.000 0.436 76 R N 1.147 121.652 120.500 0.008 0.000 2.325 76 R HA 0.220 4.560 4.340 0.000 0.000 0.214 76 R C 0.798 177.044 176.300 -0.090 0.000 0.961 76 R CA -0.088 55.987 56.100 -0.041 0.000 1.086 76 R CB -0.523 29.741 30.300 -0.061 0.000 1.037 76 R HN 0.400 nan 8.270 nan 0.000 0.493 77 N N 0.771 119.414 118.700 -0.095 0.000 2.675 77 N HA -0.272 4.468 4.740 0.000 0.000 0.252 77 N C -0.709 174.655 175.510 -0.244 0.000 1.008 77 N CA 1.128 54.081 53.050 -0.162 0.000 0.779 77 N CB -0.390 38.050 38.487 -0.078 0.000 0.954 77 N HN 0.369 nan 8.380 nan 0.000 0.541 78 K N 0.656 120.891 120.400 -0.276 0.000 2.339 78 K HA 0.508 4.829 4.320 0.000 0.000 0.286 78 K C 1.382 177.758 176.600 -0.372 0.000 1.050 78 K CA 0.036 56.159 56.287 -0.273 0.000 0.956 78 K CB 0.220 32.588 32.500 -0.220 0.000 0.990 78 K HN 0.858 nan 8.250 nan 0.000 0.475 79 G N 0.888 109.507 108.800 -0.303 0.000 2.179 79 G HA2 -0.194 3.766 3.960 0.000 0.000 0.257 79 G HA3 -0.194 3.766 3.960 0.000 0.000 0.257 79 G C -0.002 174.648 174.900 -0.416 0.000 1.010 79 G CA 0.488 45.400 45.100 -0.314 0.000 0.736 79 G HN 0.799 nan 8.290 nan 0.000 0.513 80 L N 0.526 121.448 121.223 -0.502 0.000 2.316 80 L HA 0.379 4.719 4.340 0.000 0.000 0.280 80 L C -1.323 175.119 176.870 -0.714 0.000 1.006 80 L CA -2.235 52.143 54.840 -0.770 0.000 0.836 80 L CB 1.971 43.450 42.059 -0.966 0.000 1.221 80 L HN -0.110 nan 8.230 nan 0.000 0.418 81 P HA -0.034 nan 4.420 nan 0.000 0.299 81 P C -0.794 176.432 177.300 -0.122 0.000 1.515 81 P CA 0.528 63.465 63.100 -0.271 0.000 0.770 81 P CB -0.579 31.061 31.700 -0.100 0.000 1.614 82 F N -4.879 115.048 119.950 -0.038 0.000 2.978 82 F HA 0.414 4.941 4.527 -0.000 0.000 0.324 82 F C -0.952 174.818 175.800 -0.049 0.000 1.157 82 F CA -1.447 56.536 58.000 -0.029 0.000 0.879 82 F CB -0.160 38.832 39.000 -0.014 0.000 1.364 82 F HN -0.488 nan 8.300 nan 0.000 0.465 83 T N 1.180 115.929 114.554 0.326 0.000 2.761 83 T HA 0.236 4.586 4.350 0.000 0.000 0.296 83 T C -0.339 174.508 174.700 0.245 0.000 0.934 83 T CA -0.206 61.995 62.100 0.168 0.000 1.091 83 T CB 0.474 69.372 68.868 0.051 0.000 0.896 83 T HN 0.877 nan 8.240 nan 0.000 0.515 84 c N 6.057 124.779 118.600 0.204 0.000 2.459 84 c HA 0.191 4.761 4.570 0.000 0.000 0.358 84 c C 1.594 175.773 174.090 0.148 0.000 1.162 84 c CA -0.461 56.026 56.329 0.264 0.000 1.559 84 c CB -1.824 40.817 42.510 0.219 0.000 2.132 84 c HN 0.914 nan 8.230 nan 0.000 0.536 85 K N 3.395 123.779 120.400 -0.027 0.000 2.305 85 K HA 0.290 4.611 4.320 0.000 0.000 0.199 85 K C 0.642 177.343 176.600 0.168 0.000 1.047 85 K CA 0.752 56.951 56.287 -0.147 0.000 0.976 85 K CB 0.193 32.461 32.500 -0.386 0.000 0.765 85 K HN 0.735 nan 8.250 nan 0.000 0.474 86 A N 1.007 123.966 122.820 0.232 0.000 2.597 86 A HA 0.580 4.900 4.320 0.000 0.000 0.292 86 A C -1.816 175.970 177.584 0.337 0.000 1.057 86 A CA -0.942 51.273 52.037 0.297 0.000 0.674 86 A CB 0.851 19.991 19.000 0.233 0.000 1.278 86 A HN 0.171 nan 8.150 nan 0.000 0.416 87 F N -0.552 119.498 119.950 0.167 0.000 2.619 87 F HA 0.810 5.337 4.527 0.000 0.000 0.308 87 F C -1.482 174.347 175.800 0.048 0.000 1.097 87 F CA -1.149 56.803 58.000 -0.080 0.000 0.953 87 F CB 1.062 39.962 39.000 -0.167 0.000 1.287 87 F HN 0.455 nan 8.300 nan 0.000 0.446 88 V N 3.182 123.228 119.914 0.219 0.000 2.667 88 V HA 0.520 4.640 4.120 0.000 0.000 0.308 88 V C -1.304 175.003 176.094 0.355 0.000 1.048 88 V CA -0.692 61.774 62.300 0.276 0.000 0.928 88 V CB 1.871 33.852 31.823 0.263 0.000 1.004 88 V HN 0.756 nan 8.190 nan 0.000 0.444 89 F N 3.039 123.135 119.950 0.244 0.000 2.467 89 F HA 0.509 5.036 4.527 -0.000 0.000 0.336 89 F C -0.051 175.862 175.800 0.189 0.000 1.123 89 F CA -1.122 56.975 58.000 0.161 0.000 0.964 89 F CB 1.487 40.593 39.000 0.176 0.000 1.136 89 F HN 0.509 nan 8.300 nan 0.000 0.447 90 D N 5.904 125.995 120.400 -0.515 0.000 2.524 90 D HA 0.133 4.773 4.640 0.000 0.000 0.222 90 D C 0.912 176.748 176.300 -0.774 0.000 1.142 90 D CA 0.040 53.804 54.000 -0.394 0.000 0.973 90 D CB 0.570 41.296 40.800 -0.123 0.000 1.025 90 D HN 0.655 nan 8.370 nan 0.000 0.519 91 K N 1.055 121.025 120.400 -0.718 0.000 2.374 91 K HA -0.229 4.091 4.320 0.000 0.000 0.202 91 K C 1.656 178.081 176.600 -0.292 0.000 1.044 91 K CA 1.331 57.342 56.287 -0.460 0.000 0.933 91 K CB 0.179 32.608 32.500 -0.120 0.000 0.745 91 K HN 0.344 nan 8.250 nan 0.000 0.474 92 A N 1.453 124.090 122.820 -0.305 0.000 1.831 92 A HA -0.099 4.221 4.320 0.000 0.000 0.213 92 A C 1.901 179.382 177.584 -0.172 0.000 1.223 92 A CA 1.043 52.953 52.037 -0.211 0.000 0.604 92 A CB -0.245 18.614 19.000 -0.234 0.000 0.878 92 A HN 0.203 nan 8.150 nan 0.000 0.450 93 R N -0.509 119.879 120.500 -0.186 0.000 2.299 93 R HA 0.127 4.467 4.340 0.000 0.000 0.197 93 R C -0.289 175.928 176.300 -0.138 0.000 0.971 93 R CA 0.372 56.397 56.100 -0.126 0.000 1.030 93 R CB -0.116 30.129 30.300 -0.091 0.000 0.932 93 R HN 0.383 nan 8.270 nan 0.000 0.477 94 K N 1.886 122.129 120.400 -0.263 0.000 3.419 94 K HA -0.226 4.094 4.320 0.000 0.000 0.272 94 K C -0.655 175.907 176.600 -0.063 0.000 0.973 94 K CA 0.696 56.860 56.287 -0.204 0.000 0.749 94 K CB -1.051 31.469 32.500 0.034 0.000 1.403 94 K HN 0.432 nan 8.250 nan 0.000 0.456 95 Q N 0.511 120.195 119.800 -0.193 0.000 2.372 95 Q HA 0.367 4.707 4.340 0.000 0.000 0.273 95 Q C -0.709 175.226 176.000 -0.110 0.000 1.078 95 Q CA -0.866 54.882 55.803 -0.091 0.000 0.806 95 Q CB 1.839 30.524 28.738 -0.088 0.000 1.332 95 Q HN 0.381 nan 8.270 nan 0.000 0.435 96 c N 2.363 120.811 118.600 -0.254 0.000 2.362 96 c HA 0.665 5.235 4.570 0.000 0.000 0.363 96 c C -0.539 173.131 174.090 -0.700 0.000 1.220 96 c CA -0.591 55.390 56.329 -0.581 0.000 2.379 96 c CB 0.201 41.882 42.510 -1.381 0.000 2.351 96 c HN 0.750 nan 8.230 nan 0.000 0.582 97 L N 2.080 122.842 121.223 -0.768 0.000 2.514 97 L HA 0.301 4.641 4.340 0.000 0.000 0.257 97 L C -0.708 175.436 176.870 -1.211 0.000 1.101 97 L CA 0.046 54.436 54.840 -0.749 0.000 0.911 97 L CB 0.230 42.071 42.059 -0.362 0.000 1.162 97 L HN 0.688 nan 8.230 nan 0.000 0.477 98 W N 2.902 123.849 121.300 -0.588 0.000 2.287 98 W HA 0.429 5.089 4.660 -0.000 0.000 0.313 98 W C -0.476 175.650 176.519 -0.655 0.000 1.267 98 W CA -0.341 56.741 57.345 -0.439 0.000 1.201 98 W CB 0.726 30.155 29.460 -0.053 0.000 1.196 98 W HN 0.189 nan 8.180 nan 0.000 0.536 99 F N 2.849 122.761 119.950 -0.064 0.000 2.563 99 F HA 0.337 4.864 4.527 0.000 0.000 0.316 99 F C -1.538 173.707 175.800 -0.924 0.000 1.076 99 F CA -3.058 54.430 58.000 -0.853 0.000 0.921 99 F CB 1.287 39.284 39.000 -1.671 0.000 1.209 99 F HN 0.039 nan 8.300 nan 0.000 0.462 100 P HA 0.146 nan 4.420 nan 0.000 0.244 100 P C -1.085 176.056 177.300 -0.265 0.000 1.632 100 P CA 0.328 63.052 63.100 -0.626 0.000 0.944 100 P CB -0.314 30.948 31.700 -0.730 0.000 1.569 101 F N -1.770 118.134 119.950 -0.076 0.000 2.877 101 F HA 0.663 5.190 4.527 -0.000 0.000 0.319 101 F C -1.206 174.592 175.800 -0.003 0.000 1.174 101 F CA -1.542 56.418 58.000 -0.066 0.000 0.903 101 F CB 0.184 39.124 39.000 -0.099 0.000 1.357 101 F HN -0.198 nan 8.300 nan 0.000 0.472 102 N N -1.422 117.486 118.700 0.347 0.000 3.102 102 N HA 0.343 5.083 4.740 0.000 0.000 0.299 102 N C 0.326 175.931 175.510 0.158 0.000 1.482 102 N CA -0.246 52.942 53.050 0.230 0.000 0.785 102 N CB 0.671 39.245 38.487 0.145 0.000 1.680 102 N HN 0.777 nan 8.380 nan 0.000 0.594 103 S N -0.613 115.130 115.700 0.071 0.000 2.392 103 S HA -0.258 4.212 4.470 0.000 0.000 0.232 103 S C 1.304 175.892 174.600 -0.019 0.000 1.041 103 S CA 1.532 59.732 58.200 0.001 0.000 1.026 103 S CB -0.664 62.528 63.200 -0.014 0.000 0.845 103 S HN 0.531 nan 8.310 nan 0.000 0.465 104 M N 2.247 121.849 119.600 0.003 0.000 2.682 104 M HA 0.284 4.764 4.480 0.000 0.000 0.235 104 M C 0.231 176.523 176.300 -0.013 0.000 1.114 104 M CA 0.071 55.365 55.300 -0.010 0.000 1.053 104 M CB -0.412 32.189 32.600 0.002 0.000 1.599 104 M HN 0.093 nan 8.290 nan 0.000 0.520 105 S N 0.458 116.146 115.700 -0.020 0.000 2.531 105 S HA 0.262 4.732 4.470 0.000 0.000 0.279 105 S C 0.471 174.992 174.600 -0.132 0.000 1.305 105 S CA -0.724 57.442 58.200 -0.056 0.000 1.058 105 S CB 0.408 63.568 63.200 -0.066 0.000 0.899 105 S HN 0.524 nan 8.310 nan 0.000 0.493 106 S N 1.918 117.557 115.700 -0.102 0.000 2.465 106 S HA 0.603 5.073 4.470 0.000 0.000 0.279 106 S C 0.885 175.390 174.600 -0.158 0.000 1.201 106 S CA -0.136 57.998 58.200 -0.110 0.000 1.053 106 S CB 0.596 63.758 63.200 -0.064 0.000 0.953 106 S HN 1.456 nan 8.310 nan 0.000 0.488 107 G N 1.292 109.980 108.800 -0.186 0.000 2.181 107 G HA2 -0.034 3.926 3.960 0.000 0.000 0.152 107 G HA3 -0.034 3.926 3.960 0.000 0.000 0.152 107 G C -0.311 174.383 174.900 -0.344 0.000 1.026 107 G CA -0.195 44.776 45.100 -0.214 0.000 0.699 107 G HN 1.307 nan 8.290 nan 0.000 0.497 108 V N -1.940 117.760 119.914 -0.357 0.000 3.242 108 V HA 1.003 5.123 4.120 0.000 0.000 0.298 108 V C -0.049 175.871 176.094 -0.290 0.000 1.352 108 V CA -0.392 61.633 62.300 -0.460 0.000 1.052 108 V CB 1.744 33.087 31.823 -0.800 0.000 1.101 108 V HN 1.175 nan 8.190 nan 0.000 0.446 109 K N 0.284 120.527 120.400 -0.260 0.000 2.502 109 K HA 0.948 5.268 4.320 0.000 0.000 0.257 109 K C -0.483 176.024 176.600 -0.154 0.000 0.938 109 K CA -0.264 55.920 56.287 -0.171 0.000 0.819 109 K CB 1.678 34.101 32.500 -0.129 0.000 1.333 109 K HN 1.389 nan 8.250 nan 0.000 0.434 110 K N 0.513 120.850 120.400 -0.106 0.000 2.205 110 K HA 0.784 5.104 4.320 0.000 0.000 0.279 110 K C 0.186 176.761 176.600 -0.042 0.000 1.027 110 K CA 0.213 56.454 56.287 -0.078 0.000 0.932 110 K CB 0.580 33.052 32.500 -0.048 0.000 1.032 110 K HN 1.717 nan 8.250 nan 0.000 0.466 111 E N 1.729 121.912 120.200 -0.029 0.000 2.290 111 E HA 0.575 4.925 4.350 0.000 0.000 0.274 111 E C -0.886 175.777 176.600 0.105 0.000 0.889 111 E CA -0.900 55.521 56.400 0.036 0.000 0.760 111 E CB 0.943 30.648 29.700 0.008 0.000 1.206 111 E HN 0.939 nan 8.360 nan 0.000 0.419 112 F N 1.546 121.503 119.950 0.011 0.000 2.586 112 F HA 0.531 5.058 4.527 -0.000 0.000 0.335 112 F C 1.014 176.870 175.800 0.092 0.000 1.210 112 F CA 1.469 59.478 58.000 0.015 0.000 1.359 112 F CB 0.882 39.864 39.000 -0.030 0.000 1.142 112 F HN 0.821 nan 8.300 nan 0.000 0.606 113 G N 2.606 110.758 108.800 -1.080 0.000 2.476 113 G HA2 0.122 4.082 3.960 0.000 0.000 0.309 113 G HA3 0.122 4.082 3.960 0.000 0.000 0.309 113 G C -0.518 173.828 174.900 -0.923 0.000 1.575 113 G CA -0.681 44.042 45.100 -0.629 0.000 0.913 113 G HN 0.759 nan 8.290 nan 0.000 0.623 114 H N 1.098 119.812 119.070 -0.593 0.000 2.436 114 H HA -0.061 4.495 4.556 0.000 0.000 0.294 114 H C 2.317 177.443 175.328 -0.337 0.000 1.048 114 H CA 1.637 57.452 56.048 -0.388 0.000 1.353 114 H CB 0.544 30.198 29.762 -0.180 0.000 1.414 114 H HN 0.714 nan 8.280 nan 0.000 0.536 115 E N 0.810 120.778 120.200 -0.387 0.000 2.481 115 E HA -0.047 4.303 4.350 0.000 0.000 0.195 115 E C -0.254 176.050 176.600 -0.493 0.000 1.047 115 E CA 0.073 56.188 56.400 -0.475 0.000 0.867 115 E CB -0.225 29.111 29.700 -0.606 0.000 0.858 115 E HN 0.098 nan 8.360 nan 0.000 0.513 116 F N 1.286 121.153 119.950 -0.139 0.000 2.440 116 F HA 0.491 5.018 4.527 0.000 0.000 0.328 116 F C 0.065 175.831 175.800 -0.056 0.000 1.070 116 F CA -1.157 56.785 58.000 -0.097 0.000 1.011 116 F CB 1.101 40.041 39.000 -0.099 0.000 1.226 116 F HN -0.263 nan 8.300 nan 0.000 0.491 117 D N 1.661 122.216 120.400 0.257 0.000 2.890 117 D HA 0.285 4.925 4.640 0.000 0.000 0.233 117 D C -1.540 174.835 176.300 0.125 0.000 1.306 117 D CA -0.341 53.755 54.000 0.160 0.000 0.929 117 D CB 2.402 43.379 40.800 0.295 0.000 1.512 117 D HN 0.239 nan 8.370 nan 0.000 0.568 118 L N 3.285 124.475 121.223 -0.054 0.000 2.276 118 L HA 0.446 4.786 4.340 0.000 0.000 0.286 118 L C -1.543 175.142 176.870 -0.309 0.000 1.061 118 L CA -0.308 54.480 54.840 -0.087 0.000 0.807 118 L CB 0.377 42.404 42.059 -0.053 0.000 1.177 118 L HN 0.271 nan 8.230 nan 0.000 0.429 119 Y N 3.575 123.626 120.300 -0.414 0.000 2.426 119 Y HA 0.430 4.980 4.550 0.000 0.000 0.325 119 Y C -0.098 175.639 175.900 -0.272 0.000 0.989 119 Y CA -0.657 57.135 58.100 -0.514 0.000 1.284 119 Y CB 1.119 38.805 38.460 -1.290 0.000 1.104 119 Y HN 0.579 nan 8.280 nan 0.000 0.481 120 E N 1.898 122.190 120.200 0.153 0.000 2.266 120 E HA 0.143 4.493 4.350 0.000 0.000 0.277 120 E C -0.457 176.397 176.600 0.423 0.000 1.018 120 E CA -0.915 55.637 56.400 0.253 0.000 0.840 120 E CB 1.005 30.781 29.700 0.127 0.000 1.082 120 E HN 0.382 nan 8.360 nan 0.000 0.395 121 N N 2.517 121.470 118.700 0.423 0.000 2.452 121 N HA -0.034 4.706 4.740 0.000 0.000 0.266 121 N C 0.368 175.944 175.510 0.110 0.000 1.175 121 N CA 0.287 53.454 53.050 0.194 0.000 0.945 121 N CB 0.693 39.384 38.487 0.341 0.000 1.063 121 N HN 0.428 nan 8.380 nan 0.000 0.472 122 K N 1.910 122.280 120.400 -0.050 0.000 2.211 122 K HA -0.130 4.190 4.320 0.000 0.000 0.204 122 K C 0.313 176.864 176.600 -0.082 0.000 1.047 122 K CA 1.056 57.308 56.287 -0.058 0.000 0.935 122 K CB 0.238 32.685 32.500 -0.088 0.000 0.728 122 K HN 0.543 nan 8.250 nan 0.000 0.452 123 D N -0.499 119.821 120.400 -0.132 0.000 2.378 123 D HA -0.096 4.544 4.640 0.000 0.000 0.227 123 D C 0.373 176.313 176.300 -0.599 0.000 1.012 123 D CA 1.037 54.831 54.000 -0.343 0.000 0.905 123 D CB 0.144 40.684 40.800 -0.433 0.000 0.895 123 D HN 0.327 nan 8.370 nan 0.000 0.532 124 Y N -0.563 119.739 120.300 0.002 0.000 2.641 124 Y HA 0.353 4.903 4.550 0.000 0.000 0.248 124 Y C 0.436 176.338 175.900 0.003 0.000 1.170 124 Y CA -0.336 57.775 58.100 0.019 0.000 1.201 124 Y CB 0.823 39.313 38.460 0.049 0.000 1.232 124 Y HN -0.202 nan 8.280 nan 0.000 0.537 125 I N 1.326 121.923 120.570 0.045 0.000 2.359 125 I HA 0.245 4.415 4.170 0.000 0.000 0.284 125 I C 0.293 176.388 176.117 -0.037 0.000 1.018 125 I CA -0.845 60.450 61.300 -0.009 0.000 1.173 125 I CB 0.980 38.941 38.000 -0.065 0.000 1.326 125 I HN 0.017 nan 8.210 nan 0.000 0.462 126 R N 4.834 125.325 120.500 -0.015 0.000 2.474 126 R HA -0.151 4.189 4.340 0.000 0.000 0.290 126 R C 0.328 176.650 176.300 0.037 0.000 0.918 126 R CA 0.469 56.574 56.100 0.008 0.000 1.130 126 R CB 0.285 30.600 30.300 0.025 0.000 0.881 126 R HN 0.715 nan 8.270 nan 0.000 0.416 127 N N 3.287 122.017 118.700 0.050 0.000 2.380 127 N HA 0.100 4.840 4.740 0.000 0.000 0.255 127 N C -0.774 174.800 175.510 0.107 0.000 1.158 127 N CA -0.553 52.559 53.050 0.104 0.000 0.878 127 N CB 0.048 38.561 38.487 0.043 0.000 1.138 127 N HN 0.515 nan 8.380 nan 0.000 0.509 128 c N -1.133 117.531 118.600 0.108 0.000 3.241 128 c HA 0.842 5.412 4.570 0.000 0.000 0.312 128 c C -0.103 174.032 174.090 0.076 0.000 1.350 128 c CA -1.683 54.677 56.329 0.052 0.000 1.415 128 c CB 0.521 43.044 42.510 0.022 0.000 1.770 128 c HN 0.376 nan 8.230 nan 0.000 0.466 129 I N -0.509 120.074 120.570 0.022 0.000 2.797 129 I HA 0.741 4.911 4.170 0.000 0.000 0.307 129 I C -0.941 175.188 176.117 0.021 0.000 1.033 129 I CA -0.933 60.388 61.300 0.035 0.000 1.071 129 I CB 1.571 39.562 38.000 -0.015 0.000 1.255 129 I HN 0.490 nan 8.210 nan 0.000 0.445 130 I N 4.274 124.861 120.570 0.029 0.000 2.330 130 I HA 0.469 4.639 4.170 0.000 0.000 0.286 130 I C 1.017 177.144 176.117 0.016 0.000 1.025 130 I CA 0.318 61.629 61.300 0.019 0.000 1.197 130 I CB -0.245 37.768 38.000 0.021 0.000 1.358 130 I HN 1.143 nan 8.210 nan 0.000 0.467 131 G N 5.473 114.278 108.800 0.008 0.000 2.720 131 G HA2 -0.448 3.512 3.960 0.000 0.000 0.293 131 G HA3 -0.448 3.512 3.960 0.000 0.000 0.293 131 G C 1.051 175.955 174.900 0.006 0.000 1.256 131 G CA 0.955 46.059 45.100 0.007 0.000 0.974 131 G HN 0.660 nan 8.290 nan 0.000 0.551 132 K N -0.045 120.363 120.400 0.014 0.000 2.166 132 K HA 0.557 4.877 4.320 0.000 0.000 0.201 132 K C 2.957 179.571 176.600 0.023 0.000 1.052 132 K CA 1.992 58.290 56.287 0.018 0.000 0.969 132 K CB -0.473 32.042 32.500 0.025 0.000 0.761 132 K HN 2.769 nan 8.250 nan 0.000 0.459 133 G N -2.028 106.792 108.800 0.033 0.000 2.138 133 G HA2 0.022 3.982 3.960 0.000 0.000 0.193 133 G HA3 0.022 3.982 3.960 0.000 0.000 0.193 133 G C 1.263 176.208 174.900 0.075 0.000 0.998 133 G CA 0.969 46.103 45.100 0.058 0.000 0.668 133 G HN 1.061 nan 8.290 nan 0.000 0.516 134 R N 0.525 121.055 120.500 0.050 0.000 2.153 134 R HA -0.030 4.310 4.340 0.000 0.000 0.252 134 R C 2.746 179.064 176.300 0.030 0.000 1.158 134 R CA 3.102 59.224 56.100 0.037 0.000 0.975 134 R CB -1.357 28.961 30.300 0.030 0.000 0.871 134 R HN 1.863 nan 8.270 nan 0.000 0.450 135 S N -1.965 113.760 115.700 0.041 0.000 2.557 135 S HA 0.165 4.635 4.470 0.000 0.000 0.223 135 S C 0.410 175.025 174.600 0.024 0.000 0.969 135 S CA -0.436 57.775 58.200 0.018 0.000 0.927 135 S CB -0.472 62.733 63.200 0.009 0.000 0.806 135 S HN 0.614 nan 8.310 nan 0.000 0.489 136 Y N 3.323 123.596 120.300 -0.044 0.000 2.745 136 Y HA 0.206 4.756 4.550 0.000 0.000 0.335 136 Y C 0.622 176.482 175.900 -0.067 0.000 1.212 136 Y CA 0.226 58.297 58.100 -0.049 0.000 1.535 136 Y CB 0.265 38.698 38.460 -0.045 0.000 1.220 136 Y HN 0.128 nan 8.280 nan 0.000 0.531 137 K N 5.034 124.979 120.400 -0.758 0.000 2.564 137 K HA 0.256 4.576 4.320 0.000 0.000 0.205 137 K C 0.818 176.894 176.600 -0.874 0.000 1.053 137 K CA 0.061 55.947 56.287 -0.667 0.000 1.072 137 K CB 0.604 32.908 32.500 -0.327 0.000 0.822 137 K HN 0.868 nan 8.250 nan 0.000 0.497 138 G N 0.790 108.651 108.800 -1.565 0.000 2.631 138 G HA2 -0.024 3.936 3.960 0.000 0.000 0.271 138 G HA3 -0.024 3.936 3.960 0.000 0.000 0.271 138 G C 0.692 175.225 174.900 -0.612 0.000 1.302 138 G CA 0.022 44.633 45.100 -0.815 0.000 1.002 138 G HN 0.213 nan 8.290 nan 0.000 0.519 139 T N -2.870 111.491 114.554 -0.320 0.000 3.215 139 T HA 0.330 4.680 4.350 0.000 0.000 0.271 139 T C 0.352 175.101 174.700 0.082 0.000 1.012 139 T CA -0.424 61.423 62.100 -0.421 0.000 0.899 139 T CB 0.020 68.656 68.868 -0.387 0.000 1.089 139 T HN 0.230 nan 8.240 nan 0.000 0.552 140 V N 3.346 123.385 119.914 0.210 0.000 2.655 140 V HA 0.346 4.466 4.120 0.000 0.000 0.300 140 V C 0.908 177.150 176.094 0.247 0.000 1.044 140 V CA 0.373 62.795 62.300 0.203 0.000 1.095 140 V CB 0.890 32.802 31.823 0.149 0.000 0.952 140 V HN 0.782 nan 8.190 nan 0.000 0.485 141 S N 4.551 120.360 115.700 0.183 0.000 2.794 141 S HA 0.499 4.969 4.470 0.000 0.000 0.244 141 S C -0.608 174.029 174.600 0.062 0.000 1.045 141 S CA -0.512 57.773 58.200 0.142 0.000 1.114 141 S CB 0.015 63.304 63.200 0.148 0.000 1.085 141 S HN 0.363 nan 8.310 nan 0.000 0.488 142 I N 2.524 123.124 120.570 0.050 0.000 2.619 142 I HA 0.397 4.567 4.170 0.000 0.000 0.292 142 I C 0.477 176.602 176.117 0.013 0.000 1.100 142 I CA -0.276 61.038 61.300 0.024 0.000 1.043 142 I CB 2.099 40.114 38.000 0.026 0.000 1.239 142 I HN 0.436 nan 8.210 nan 0.000 0.420 143 T N 1.491 116.048 114.554 0.005 0.000 2.868 143 T HA 0.206 4.556 4.350 0.000 0.000 0.292 143 T C 1.110 175.810 174.700 -0.000 0.000 1.028 143 T CA -0.641 61.462 62.100 0.004 0.000 1.059 143 T CB 0.894 69.762 68.868 -0.001 0.000 0.991 143 T HN 0.781 nan 8.240 nan 0.000 0.531 144 K N 0.405 120.803 120.400 -0.003 0.000 2.519 144 K HA -0.013 4.307 4.320 0.000 0.000 0.196 144 K C 1.379 177.973 176.600 -0.009 0.000 1.041 144 K CA 0.910 57.193 56.287 -0.008 0.000 0.954 144 K CB -0.115 32.379 32.500 -0.010 0.000 0.774 144 K HN 0.366 nan 8.250 nan 0.000 0.480 145 S N 0.105 115.799 115.700 -0.010 0.000 2.557 145 S HA 0.209 4.679 4.470 0.000 0.000 0.223 145 S C 0.845 175.442 174.600 -0.006 0.000 0.969 145 S CA 0.147 58.340 58.200 -0.011 0.000 0.927 145 S CB 0.789 63.978 63.200 -0.018 0.000 0.806 145 S HN 0.706 nan 8.310 nan 0.000 0.489 146 G N 1.879 110.678 108.800 -0.003 0.000 2.136 146 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 146 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 146 G C 0.001 174.904 174.900 0.004 0.000 0.989 146 G CA -0.196 44.905 45.100 0.002 0.000 0.682 146 G HN 0.511 nan 8.290 nan 0.000 0.522 147 I N 0.519 121.090 120.570 0.001 0.000 2.428 147 I HA 0.279 4.449 4.170 0.000 0.000 0.289 147 I C 0.922 177.041 176.117 0.003 0.000 1.019 147 I CA -0.660 60.642 61.300 0.004 0.000 1.351 147 I CB 1.316 39.317 38.000 0.002 0.000 1.412 147 I HN 0.086 nan 8.210 nan 0.000 0.513 148 K N 5.111 125.514 120.400 0.005 0.000 2.326 148 K HA 0.216 4.536 4.320 0.000 0.000 0.275 148 K C -0.686 175.904 176.600 -0.017 0.000 1.018 148 K CA -0.494 55.793 56.287 0.001 0.000 0.962 148 K CB 0.671 33.174 32.500 0.004 0.000 0.953 148 K HN 0.655 nan 8.250 nan 0.000 0.475 149 c N 2.877 121.453 118.600 -0.040 0.000 2.656 149 c HA 0.114 4.684 4.570 0.000 0.000 0.391 149 c C 0.355 174.373 174.090 -0.120 0.000 1.300 149 c CA -0.445 55.822 56.329 -0.103 0.000 2.302 149 c CB 0.583 43.005 42.510 -0.148 0.000 2.655 149 c HN 0.795 nan 8.230 nan 0.000 0.656 150 Q N 2.014 121.710 119.800 -0.173 0.000 2.241 150 Q HA 0.331 4.671 4.340 0.000 0.000 0.254 150 Q C -2.496 173.337 176.000 -0.277 0.000 0.917 150 Q CA -1.322 54.398 55.803 -0.138 0.000 0.919 150 Q CB 1.104 29.822 28.738 -0.034 0.000 1.237 150 Q HN 0.430 nan 8.270 nan 0.000 0.434 151 P HA -0.085 nan 4.420 nan 0.000 0.266 151 P C -0.579 176.661 177.300 -0.100 0.000 1.195 151 P CA 0.237 63.259 63.100 -0.130 0.000 0.768 151 P CB 0.310 31.998 31.700 -0.020 0.000 0.838 152 W N 1.540 122.878 121.300 0.063 0.000 2.388 152 W HA -0.156 4.504 4.660 -0.000 0.000 0.294 152 W C 2.471 179.176 176.519 0.309 0.000 1.212 152 W CA 1.720 59.171 57.345 0.176 0.000 1.271 152 W CB -1.320 28.219 29.460 0.132 0.000 1.126 152 W HN 0.349 nan 8.180 nan 0.000 0.535 153 S N -0.785 115.139 115.700 0.373 0.000 2.442 153 S HA -0.078 4.392 4.470 0.000 0.000 0.236 153 S C 1.232 175.944 174.600 0.187 0.000 1.007 153 S CA 0.723 59.073 58.200 0.250 0.000 0.965 153 S CB -0.617 62.683 63.200 0.166 0.000 0.773 153 S HN 0.062 nan 8.310 nan 0.000 0.504 154 S N -0.057 115.753 115.700 0.183 0.000 2.632 154 S HA 0.507 4.977 4.470 0.000 0.000 0.267 154 S C 0.568 175.258 174.600 0.149 0.000 1.276 154 S CA -0.683 57.590 58.200 0.121 0.000 0.998 154 S CB 0.613 63.855 63.200 0.071 0.000 0.953 154 S HN 0.306 nan 8.310 nan 0.000 0.547 155 M N 2.516 122.155 119.600 0.066 0.000 2.347 155 M HA 0.418 4.898 4.480 0.000 0.000 0.302 155 M C -0.787 175.527 176.300 0.023 0.000 1.051 155 M CA 0.299 55.620 55.300 0.036 0.000 0.988 155 M CB -0.336 32.254 32.600 -0.017 0.000 1.475 155 M HN 0.492 nan 8.290 nan 0.000 0.530 156 I N 2.053 122.637 120.570 0.023 0.000 2.465 156 I HA 0.289 4.459 4.170 0.000 0.000 0.291 156 I C -1.634 174.484 176.117 0.001 0.000 1.014 156 I CA -1.509 59.782 61.300 -0.015 0.000 1.093 156 I CB 2.816 40.807 38.000 -0.016 0.000 1.267 156 I HN -0.140 nan 8.210 nan 0.000 0.431 157 P HA 0.084 nan 4.420 nan 0.000 0.257 157 P C -0.516 176.514 177.300 -0.451 0.000 1.325 157 P CA 0.351 63.308 63.100 -0.239 0.000 0.850 157 P CB -0.107 31.412 31.700 -0.302 0.000 1.324 158 H N -0.808 118.252 119.070 -0.018 0.000 2.744 158 H HA 0.406 4.962 4.556 0.000 0.000 0.339 158 H C -0.414 174.872 175.328 -0.070 0.000 1.004 158 H CA -0.673 55.347 56.048 -0.046 0.000 1.257 158 H CB 1.386 31.106 29.762 -0.069 0.000 1.552 158 H HN -0.151 nan 8.280 nan 0.000 0.522 159 E N 3.696 123.931 120.200 0.059 0.000 2.338 159 E HA 0.172 4.522 4.350 0.000 0.000 0.272 159 E C -0.508 176.110 176.600 0.030 0.000 1.029 159 E CA -0.227 56.181 56.400 0.015 0.000 0.872 159 E CB 0.409 30.115 29.700 0.011 0.000 1.015 159 E HN 0.768 nan 8.360 nan 0.000 0.417 160 H N 0.513 119.539 119.070 -0.075 0.000 2.948 160 H HA 0.358 4.914 4.556 0.000 0.000 0.315 160 H C -0.738 174.684 175.328 0.157 0.000 1.360 160 H CA -0.874 55.190 56.048 0.027 0.000 1.125 160 H CB 0.790 30.407 29.762 -0.241 0.000 1.844 160 H HN 0.338 nan 8.280 nan 0.000 0.529 161 S N 0.042 115.868 115.700 0.209 0.000 2.539 161 S HA 0.149 4.619 4.470 0.000 0.000 0.221 161 S C 0.185 174.912 174.600 0.212 0.000 0.987 161 S CA -0.417 57.811 58.200 0.047 0.000 0.929 161 S CB -0.224 62.958 63.200 -0.030 0.000 0.832 161 S HN 0.369 nan 8.310 nan 0.000 0.492 162 F N 2.946 123.351 119.950 0.758 0.000 2.591 162 F HA 0.195 4.722 4.527 -0.000 0.000 0.378 162 F C 0.366 176.570 175.800 0.673 0.000 1.181 162 F CA -0.090 58.410 58.000 0.834 0.000 1.340 162 F CB -0.907 38.599 39.000 0.844 0.000 1.749 162 F HN 0.047 nan 8.300 nan 0.000 0.662 163 L N 2.247 123.777 121.223 0.511 0.000 2.395 163 L HA 0.166 4.506 4.340 0.000 0.000 0.269 163 L C -1.102 175.955 176.870 0.312 0.000 1.133 163 L CA -1.821 53.223 54.840 0.340 0.000 0.812 163 L CB 0.581 42.725 42.059 0.141 0.000 1.125 163 L HN 0.060 nan 8.230 nan 0.000 0.452 164 P HA -0.185 nan 4.420 nan 0.000 0.218 164 P C 1.428 178.792 177.300 0.107 0.000 1.146 164 P CA 1.302 64.492 63.100 0.149 0.000 0.813 164 P CB 0.208 31.982 31.700 0.123 0.000 0.778 165 S N -0.602 115.142 115.700 0.073 0.000 2.325 165 S HA -0.101 4.369 4.470 0.000 0.000 0.213 165 S C 1.686 176.268 174.600 -0.031 0.000 1.031 165 S CA 1.327 59.530 58.200 0.006 0.000 0.984 165 S CB -1.645 61.543 63.200 -0.020 0.000 0.939 165 S HN 0.168 nan 8.310 nan 0.000 0.438 166 S N 0.391 116.042 115.700 -0.082 0.000 3.110 166 S HA 0.217 4.687 4.470 0.000 0.000 0.253 166 S C -0.670 173.638 174.600 -0.488 0.000 1.074 166 S CA -0.356 57.681 58.200 -0.272 0.000 1.201 166 S CB -1.007 61.988 63.200 -0.342 0.000 0.889 166 S HN 0.608 nan 8.310 nan 0.000 0.490 167 Y N -0.666 119.630 120.300 -0.006 0.000 3.340 167 Y HA 0.266 4.816 4.550 -0.000 0.000 0.207 167 Y C 0.705 176.587 175.900 -0.030 0.000 0.778 167 Y CA -0.831 57.264 58.100 -0.008 0.000 1.143 167 Y CB -0.555 37.914 38.460 0.016 0.000 1.255 167 Y HN 0.438 nan 8.280 nan 0.000 0.666 168 R N 0.317 120.866 120.500 0.083 0.000 2.590 168 R HA 0.546 4.886 4.340 0.000 0.000 0.274 168 R C 1.492 177.813 176.300 0.036 0.000 1.061 168 R CA 0.714 56.838 56.100 0.040 0.000 1.081 168 R CB -0.402 29.900 30.300 0.004 0.000 0.984 168 R HN 1.194 nan 8.270 nan 0.000 0.448 169 G N -0.886 107.922 108.800 0.013 0.000 2.284 169 G HA2 -0.146 3.814 3.960 0.000 0.000 0.247 169 G HA3 -0.146 3.814 3.960 0.000 0.000 0.247 169 G C 1.221 176.110 174.900 -0.018 0.000 1.012 169 G CA 1.139 46.239 45.100 -0.001 0.000 0.618 169 G HN 1.708 nan 8.290 nan 0.000 0.521 170 K N 0.667 121.056 120.400 -0.018 0.000 2.504 170 K HA 0.516 4.836 4.320 0.000 0.000 0.199 170 K C 0.942 177.452 176.600 -0.150 0.000 1.028 170 K CA 1.357 57.595 56.287 -0.081 0.000 1.164 170 K CB -0.604 31.841 32.500 -0.091 0.000 0.877 170 K HN 1.205 nan 8.250 nan 0.000 0.508 171 D N -0.022 120.320 120.400 -0.097 0.000 2.745 171 D HA -0.186 4.454 4.640 0.000 0.000 0.225 171 D C -0.288 175.925 176.300 -0.144 0.000 1.212 171 D CA 0.424 54.373 54.000 -0.085 0.000 0.632 171 D CB -1.759 38.997 40.800 -0.075 0.000 0.994 171 D HN 0.563 nan 8.370 nan 0.000 0.407 172 L N 1.187 122.261 121.223 -0.248 0.000 2.416 172 L HA 0.106 4.446 4.340 0.000 0.000 0.243 172 L C 1.220 178.010 176.870 -0.133 0.000 1.373 172 L CA 0.142 54.661 54.840 -0.534 0.000 1.227 172 L CB -0.286 41.367 42.059 -0.675 0.000 1.428 172 L HN 0.197 nan 8.230 nan 0.000 0.425 173 Q N 0.537 120.368 119.800 0.052 0.000 2.204 173 Q HA 0.282 4.622 4.340 0.000 0.000 0.254 173 Q C 0.356 176.363 176.000 0.012 0.000 0.981 173 Q CA -0.958 54.919 55.803 0.123 0.000 0.897 173 Q CB 1.772 30.599 28.738 0.149 0.000 1.273 173 Q HN 0.264 nan 8.270 nan 0.000 0.464 174 E N 1.160 121.284 120.200 -0.126 0.000 3.484 174 E HA -0.300 4.050 4.350 0.000 0.000 0.416 174 E C 0.202 176.674 176.600 -0.213 0.000 1.593 174 E CA 1.926 58.129 56.400 -0.328 0.000 1.570 174 E CB -0.911 28.258 29.700 -0.886 0.000 1.551 174 E HN 1.004 nan 8.360 nan 0.000 0.437 175 N N 0.329 118.785 118.700 -0.407 0.000 2.536 175 N HA 0.053 4.793 4.740 0.000 0.000 0.286 175 N C -1.056 174.412 175.510 -0.070 0.000 1.577 175 N CA -0.160 52.743 53.050 -0.243 0.000 0.883 175 N CB -0.296 38.060 38.487 -0.218 0.000 1.390 175 N HN 0.103 nan 8.380 nan 0.000 0.491 176 Y N 0.726 121.161 120.300 0.225 0.000 2.359 176 Y HA 0.226 4.776 4.550 -0.000 0.000 0.330 176 Y C 1.349 177.420 175.900 0.285 0.000 1.143 176 Y CA -1.287 56.936 58.100 0.205 0.000 1.318 176 Y CB 0.376 38.923 38.460 0.144 0.000 1.234 176 Y HN 0.094 nan 8.280 nan 0.000 0.522 177 c N 5.726 124.542 118.600 0.359 0.000 2.611 177 c HA 0.292 4.862 4.570 0.000 0.000 0.416 177 c C 0.758 174.990 174.090 0.237 0.000 1.366 177 c CA -0.473 55.983 56.329 0.211 0.000 1.761 177 c CB -1.027 41.545 42.510 0.105 0.000 2.619 177 c HN 0.711 nan 8.230 nan 0.000 0.606 178 R N 1.965 122.455 120.500 -0.018 0.000 2.846 178 R HA 0.427 4.767 4.340 0.000 0.000 0.263 178 R C -0.979 175.092 176.300 -0.382 0.000 1.080 178 R CA -0.748 55.252 56.100 -0.166 0.000 0.961 178 R CB 1.279 31.320 30.300 -0.432 0.000 1.231 178 R HN 0.634 nan 8.270 nan 0.000 0.465 179 N N 1.352 119.912 118.700 -0.234 0.000 2.697 179 N HA 0.167 4.907 4.740 0.000 0.000 0.253 179 N C -2.057 173.418 175.510 -0.058 0.000 1.604 179 N CA -1.325 51.694 53.050 -0.051 0.000 0.772 179 N CB 0.772 39.307 38.487 0.081 0.000 1.267 179 N HN 0.189 nan 8.380 nan 0.000 0.510 180 P HA -0.083 nan 4.420 nan 0.000 0.223 180 P C 0.438 177.727 177.300 -0.018 0.000 1.144 180 P CA 0.869 63.844 63.100 -0.208 0.000 0.783 180 P CB 0.487 31.862 31.700 -0.542 0.000 0.771 181 R N -1.351 119.208 120.500 0.098 0.000 2.437 181 R HA 0.330 4.670 4.340 0.000 0.000 0.257 181 R C 1.192 177.550 176.300 0.098 0.000 0.927 181 R CA 0.516 56.699 56.100 0.139 0.000 1.078 181 R CB -0.215 30.200 30.300 0.192 0.000 1.161 181 R HN 0.077 nan 8.270 nan 0.000 0.529 182 G N 2.091 110.940 108.800 0.082 0.000 2.356 182 G HA2 -0.329 3.631 3.960 0.000 0.000 0.296 182 G HA3 -0.329 3.631 3.960 0.000 0.000 0.296 182 G C -0.467 174.467 174.900 0.056 0.000 1.022 182 G CA 0.342 45.479 45.100 0.063 0.000 0.961 182 G HN 0.399 nan 8.290 nan 0.000 0.510 183 E N 0.527 120.764 120.200 0.062 0.000 2.349 183 E HA 0.358 4.708 4.350 0.000 0.000 0.265 183 E C 0.487 177.097 176.600 0.016 0.000 1.064 183 E CA -0.728 55.685 56.400 0.023 0.000 0.886 183 E CB 0.856 30.543 29.700 -0.022 0.000 1.036 183 E HN 0.433 nan 8.360 nan 0.000 0.413 184 E N 0.409 120.609 120.200 0.000 0.000 2.418 184 E HA 0.090 4.440 4.350 0.000 0.000 0.261 184 E C 0.886 177.482 176.600 -0.006 0.000 1.070 184 E CA 0.711 57.111 56.400 0.000 0.000 0.931 184 E CB 0.638 30.335 29.700 -0.005 0.000 0.954 184 E HN 0.894 nan 8.360 nan 0.000 0.439 185 G N 0.671 109.473 108.800 0.004 0.000 2.218 185 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 185 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 185 G C 0.728 175.651 174.900 0.038 0.000 0.994 185 G CA 0.143 45.248 45.100 0.008 0.000 0.637 185 G HN 1.143 nan 8.290 nan 0.000 0.505 186 G N 0.370 109.198 108.800 0.047 0.000 2.633 186 G HA2 0.017 3.977 3.960 0.000 0.000 0.263 186 G HA3 0.017 3.977 3.960 0.000 0.000 0.263 186 G C -1.592 173.383 174.900 0.126 0.000 1.310 186 G CA 0.288 45.420 45.100 0.053 0.000 0.914 186 G HN 0.993 nan 8.290 nan 0.000 0.569 187 P HA 0.209 nan 4.420 nan 0.000 0.263 187 P C 0.225 177.600 177.300 0.125 0.000 1.175 187 P CA 1.254 64.365 63.100 0.020 0.000 0.761 187 P CB 0.167 31.776 31.700 -0.151 0.000 0.794 188 W N 2.205 123.485 121.300 -0.033 0.000 3.018 188 W HA 0.671 5.331 4.660 0.000 0.000 0.382 188 W C -1.471 175.025 176.519 -0.038 0.000 1.161 188 W CA -0.936 56.372 57.345 -0.062 0.000 1.144 188 W CB 0.455 29.837 29.460 -0.129 0.000 1.499 188 W HN 0.659 nan 8.180 nan 0.000 0.596 189 c N -0.979 117.631 118.600 0.016 0.000 3.275 189 c HA 0.659 5.229 4.570 0.000 0.000 0.345 189 c C -1.230 172.660 174.090 -0.334 0.000 1.257 189 c CA -0.971 55.057 56.329 -0.501 0.000 1.203 189 c CB 0.637 42.917 42.510 -0.383 0.000 1.492 189 c HN 0.512 nan 8.230 nan 0.000 0.484 190 F N 2.549 122.217 119.950 -0.469 0.000 2.467 190 F HA 0.499 5.026 4.527 0.000 0.000 0.362 190 F C 1.556 177.214 175.800 -0.238 0.000 1.090 190 F CA 0.788 58.623 58.000 -0.275 0.000 1.202 190 F CB 1.259 40.029 39.000 -0.383 0.000 1.113 190 F HN 0.864 nan 8.300 nan 0.000 0.541 191 T N -0.418 114.135 114.554 -0.002 0.000 2.910 191 T HA 0.183 4.533 4.350 0.000 0.000 0.293 191 T C 1.108 175.882 174.700 0.122 0.000 1.015 191 T CA -0.329 61.783 62.100 0.019 0.000 1.094 191 T CB 1.056 69.928 68.868 0.007 0.000 0.968 191 T HN 0.636 nan 8.240 nan 0.000 0.521 192 S N 2.052 117.799 115.700 0.079 0.000 2.603 192 S HA -0.021 4.449 4.470 0.000 0.000 0.229 192 S C 0.799 175.462 174.600 0.104 0.000 0.972 192 S CA -0.320 57.933 58.200 0.089 0.000 0.935 192 S CB -0.572 62.649 63.200 0.034 0.000 0.769 192 S HN 0.800 nan 8.310 nan 0.000 0.536 193 N N 2.630 121.408 118.700 0.131 0.000 2.420 193 N HA 0.288 5.028 4.740 0.000 0.000 0.249 193 N C -2.244 173.382 175.510 0.194 0.000 1.033 193 N CA -2.219 50.898 53.050 0.111 0.000 0.944 193 N CB 1.517 40.047 38.487 0.071 0.000 1.113 193 N HN -0.071 nan 8.380 nan 0.000 0.502 194 P HA -0.118 nan 4.420 nan 0.000 0.217 194 P C 0.505 177.872 177.300 0.112 0.000 1.148 194 P CA 1.318 64.413 63.100 -0.007 0.000 0.828 194 P CB 0.395 32.058 31.700 -0.062 0.000 0.783 195 E N -1.068 119.188 120.200 0.093 0.000 2.208 195 E HA -0.011 4.339 4.350 0.000 0.000 0.193 195 E C 0.063 176.718 176.600 0.091 0.000 0.988 195 E CA 0.582 57.029 56.400 0.077 0.000 0.828 195 E CB 0.106 29.827 29.700 0.035 0.000 0.763 195 E HN 0.088 nan 8.360 nan 0.000 0.478 196 V N 2.010 121.989 119.914 0.108 0.000 2.313 196 V HA 0.172 4.292 4.120 0.000 0.000 0.278 196 V C 0.967 177.041 176.094 -0.033 0.000 1.017 196 V CA -0.360 61.946 62.300 0.010 0.000 0.823 196 V CB 1.347 33.150 31.823 -0.033 0.000 1.010 196 V HN 0.090 nan 8.190 nan 0.000 0.443 197 R N 4.057 124.486 120.500 -0.119 0.000 2.073 197 R HA -0.049 4.291 4.340 0.000 0.000 0.234 197 R C 0.285 176.437 176.300 -0.247 0.000 1.134 197 R CA 1.719 57.538 56.100 -0.468 0.000 0.952 197 R CB 0.187 30.497 30.300 0.017 0.000 0.850 197 R HN 0.789 nan 8.270 nan 0.000 0.433 198 Y N -2.419 117.782 120.300 -0.164 0.000 2.609 198 Y HA 0.580 5.130 4.550 -0.000 0.000 0.336 198 Y C -1.487 174.341 175.900 -0.120 0.000 1.129 198 Y CA -1.346 56.651 58.100 -0.171 0.000 1.040 198 Y CB 1.259 39.525 38.460 -0.324 0.000 1.310 198 Y HN 0.085 nan 8.280 nan 0.000 0.460 199 E N 1.590 121.863 120.200 0.123 0.000 2.401 199 E HA 0.549 4.899 4.350 0.000 0.000 0.280 199 E C -1.590 175.115 176.600 0.175 0.000 1.039 199 E CA -1.147 55.287 56.400 0.057 0.000 0.814 199 E CB 2.737 32.410 29.700 -0.044 0.000 1.275 199 E HN 1.008 nan 8.360 nan 0.000 0.448 200 V N -0.387 119.605 119.914 0.131 0.000 3.133 200 V HA 0.550 4.670 4.120 0.000 0.000 0.305 200 V C -0.007 176.126 176.094 0.064 0.000 1.084 200 V CA -0.535 61.846 62.300 0.135 0.000 1.089 200 V CB 0.699 32.573 31.823 0.085 0.000 1.073 200 V HN 0.732 nan 8.190 nan 0.000 0.477 201 c N 2.002 120.625 118.600 0.039 0.000 2.391 201 c HA 0.446 5.016 4.570 0.000 0.000 0.339 201 c C 0.281 174.346 174.090 -0.041 0.000 1.205 201 c CA -0.377 55.947 56.329 -0.008 0.000 1.937 201 c CB 0.823 43.318 42.510 -0.026 0.000 2.341 201 c HN 0.952 nan 8.230 nan 0.000 0.516 202 D N 2.239 122.615 120.400 -0.040 0.000 2.498 202 D HA 0.283 4.923 4.640 0.000 0.000 0.229 202 D C -0.454 175.799 176.300 -0.078 0.000 1.188 202 D CA 0.425 54.397 54.000 -0.047 0.000 1.028 202 D CB -0.081 40.701 40.800 -0.029 0.000 1.087 202 D HN 0.430 nan 8.370 nan 0.000 0.510 203 I N 5.192 125.689 120.570 -0.121 0.000 2.382 203 I HA 0.215 4.385 4.170 0.000 0.000 0.285 203 I C -1.758 174.284 176.117 -0.124 0.000 1.007 203 I CA -1.907 59.287 61.300 -0.176 0.000 1.142 203 I CB 1.953 39.718 38.000 -0.391 0.000 1.289 203 I HN 0.099 nan 8.210 nan 0.000 0.453 204 P HA -0.005 nan 4.420 nan 0.000 0.269 204 P C -1.008 176.267 177.300 -0.042 0.000 1.217 204 P CA -0.232 62.839 63.100 -0.049 0.000 0.783 204 P CB 0.743 32.423 31.700 -0.032 0.000 0.898 205 Q N 0.577 120.361 119.800 -0.027 0.000 2.259 205 Q HA 0.132 4.472 4.340 0.000 0.000 0.249 205 Q C 1.162 177.158 176.000 -0.007 0.000 0.914 205 Q CA -0.229 55.564 55.803 -0.016 0.000 0.904 205 Q CB 1.175 29.905 28.738 -0.013 0.000 1.213 205 Q HN 0.516 nan 8.270 nan 0.000 0.428 206 c N 0.586 119.186 118.600 0.001 0.000 2.432 206 c HA -0.129 4.441 4.570 0.000 0.000 0.280 206 c C 2.666 176.757 174.090 0.001 0.000 1.353 206 c CA 1.054 57.386 56.329 0.004 0.000 1.766 206 c CB -0.970 41.546 42.510 0.011 0.000 1.924 206 c HN 0.959 nan 8.230 nan 0.000 0.509 207 S N 1.247 116.947 115.700 0.001 0.000 2.387 207 S HA -0.220 4.250 4.470 0.000 0.000 0.230 207 S C 0.652 175.250 174.600 -0.002 0.000 1.035 207 S CA 1.023 59.223 58.200 -0.000 0.000 1.014 207 S CB -0.750 62.450 63.200 -0.001 0.000 0.836 207 S HN 0.786 nan 8.310 nan 0.000 0.466 208 E N 1.095 121.292 120.200 -0.004 0.000 2.975 208 E HA 0.212 4.562 4.350 0.000 0.000 0.269 208 E C -0.542 176.055 176.600 -0.005 0.000 0.905 208 E CA 0.758 57.154 56.400 -0.006 0.000 0.967 208 E CB 0.050 29.745 29.700 -0.009 0.000 0.925 208 E HN 0.353 nan 8.360 nan 0.000 0.507 209 V N 0.000 119.911 119.914 -0.005 0.000 2.409 209 V HA 0.000 4.120 4.120 0.000 0.000 0.244 209 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 209 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556