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 1w6u_1_A DATA FIRST_RESID 35 DATA SEQUENCE NTEALQSKFF SPLQKAMLPP NSFQGKVAFI TGGGTGLGKG MTTLLSSLGA DATA SEQUENCE QCVIASRKMD VLKATAEQIS SQTGNKVHAI QCDVRDPDMV QNTVSELIKV DATA SEQUENCE AGHPNIVINN AAGNFISPTE RLSPNAWKTI TDIVLNGTAF VTLEIGKQLI DATA SEQUENCE KAQKGAAFLS ITTIYAETGS GFVVPSASAK AGVEAMSKSL AAEWGKYGMR DATA SEQUENCE FNVIQPGPIK TXXXXXXLDP TGTFEKEMIG RIPCGRLGTV EELANLAAFL DATA SEQUENCE CSDYASWING AVIKFDGGEE VLISGEFNDL RKVTKEQWDT IEEL 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 35 N HA 0.000 nan 4.740 nan 0.000 0.220 35 N C 0.000 175.532 175.510 0.036 0.000 1.280 35 N CA 0.000 53.067 53.050 0.029 0.000 0.885 35 N CB 0.000 38.502 38.487 0.024 0.000 1.341 36 T N 0.366 114.943 114.554 0.039 0.000 2.665 36 T HA -0.191 4.159 4.350 -0.001 0.000 0.268 36 T C 2.080 176.815 174.700 0.058 0.000 1.035 36 T CA 3.140 65.270 62.100 0.051 0.000 1.151 36 T CB -0.604 68.296 68.868 0.052 0.000 0.862 36 T HN 0.725 nan 8.240 nan 0.000 0.438 37 E N 1.081 121.309 120.200 0.047 0.000 2.051 37 E HA 0.077 4.426 4.350 -0.001 0.000 0.192 37 E C 2.335 178.958 176.600 0.040 0.000 0.991 37 E CA 1.511 57.938 56.400 0.045 0.000 0.799 37 E CB -1.114 28.605 29.700 0.032 0.000 0.748 37 E HN 0.629 nan 8.360 nan 0.000 0.449 38 A N -0.203 122.634 122.820 0.029 0.000 2.015 38 A HA 0.192 4.511 4.320 -0.001 0.000 0.219 38 A C 2.449 180.046 177.584 0.022 0.000 1.163 38 A CA 1.285 53.331 52.037 0.015 0.000 0.646 38 A CB -0.277 18.729 19.000 0.010 0.000 0.806 38 A HN 0.439 nan 8.150 nan 0.000 0.448 39 L N -1.118 120.139 121.223 0.056 0.000 2.072 39 L HA -0.192 4.147 4.340 -0.001 0.000 0.205 39 L C 2.852 179.761 176.870 0.065 0.000 1.079 39 L CA 1.313 56.220 54.840 0.111 0.000 0.752 39 L CB -0.273 41.834 42.059 0.081 0.000 0.906 39 L HN 0.457 nan 8.230 nan 0.000 0.436 40 Q N -1.437 118.395 119.800 0.052 0.000 2.079 40 Q HA -0.205 4.134 4.340 -0.001 0.000 0.200 40 Q C 2.401 178.451 176.000 0.083 0.000 0.974 40 Q CA 1.749 57.616 55.803 0.106 0.000 0.840 40 Q CB -0.145 28.747 28.738 0.257 0.000 0.898 40 Q HN 0.367 nan 8.270 nan 0.000 0.430 41 S N 0.455 116.184 115.700 0.048 0.000 2.382 41 S HA -0.199 4.271 4.470 -0.001 0.000 0.228 41 S C 1.872 176.433 174.600 -0.064 0.000 1.027 41 S CA 1.465 59.674 58.200 0.016 0.000 0.991 41 S CB -0.011 63.190 63.200 0.002 0.000 0.823 41 S HN 0.222 nan 8.310 nan 0.000 0.469 42 K N -0.892 119.413 120.400 -0.158 0.000 2.062 42 K HA 0.073 4.393 4.320 -0.001 0.000 0.205 42 K C 1.259 177.547 176.600 -0.519 0.000 1.051 42 K CA 1.419 57.478 56.287 -0.379 0.000 0.941 42 K CB -0.169 31.997 32.500 -0.557 0.000 0.719 42 K HN 0.471 nan 8.250 nan 0.000 0.440 43 F N -1.156 118.637 119.950 -0.261 0.000 2.749 43 F HA 0.187 4.713 4.527 -0.001 0.000 0.300 43 F C 0.390 175.941 175.800 -0.414 0.000 1.103 43 F CA -0.007 57.762 58.000 -0.384 0.000 1.342 43 F CB 0.604 39.286 39.000 -0.531 0.000 1.098 43 F HN -0.101 nan 8.300 nan 0.000 0.586 44 F N -0.975 119.044 119.950 0.114 0.000 2.850 44 F HA 0.231 4.757 4.527 -0.001 0.000 0.329 44 F C 0.892 176.705 175.800 0.022 0.000 1.182 44 F CA -0.665 57.372 58.000 0.061 0.000 1.270 44 F CB 0.227 39.255 39.000 0.045 0.000 0.979 44 F HN -0.318 nan 8.300 nan 0.000 0.506 45 S N 3.391 119.163 115.700 0.121 0.000 2.533 45 S HA 0.172 4.641 4.470 -0.001 0.000 0.282 45 S C -1.965 172.681 174.600 0.077 0.000 1.304 45 S CA -1.203 57.035 58.200 0.063 0.000 1.063 45 S CB 0.292 63.487 63.200 -0.007 0.000 0.881 45 S HN 0.058 nan 8.310 nan 0.000 0.493 46 P HA 0.183 nan 4.420 nan 0.000 0.276 46 P C -0.983 176.349 177.300 0.054 0.000 1.235 46 P CA -0.236 62.906 63.100 0.070 0.000 0.772 46 P CB 0.355 32.094 31.700 0.065 0.000 0.871 47 L N 4.077 125.335 121.223 0.059 0.000 2.272 47 L HA 0.215 4.555 4.340 -0.001 0.000 0.284 47 L C 0.773 177.670 176.870 0.045 0.000 1.045 47 L CA -0.107 54.758 54.840 0.042 0.000 0.842 47 L CB 0.675 42.756 42.059 0.036 0.000 1.224 47 L HN 0.358 nan 8.230 nan 0.000 0.430 48 Q N 3.496 123.318 119.800 0.037 0.000 2.465 48 Q HA 0.209 4.549 4.340 -0.001 0.000 0.361 48 Q C -0.963 175.052 176.000 0.026 0.000 0.957 48 Q CA -0.169 55.656 55.803 0.036 0.000 1.065 48 Q CB 0.587 29.347 28.738 0.035 0.000 1.274 48 Q HN 0.450 nan 8.270 nan 0.000 0.421 49 K N -0.078 120.336 120.400 0.024 0.000 2.395 49 K HA 0.636 4.955 4.320 -0.001 0.000 0.247 49 K C -0.748 175.867 176.600 0.024 0.000 0.973 49 K CA -0.809 55.490 56.287 0.021 0.000 0.828 49 K CB 1.423 33.934 32.500 0.018 0.000 1.272 49 K HN 0.147 nan 8.250 nan 0.000 0.439 50 A N 1.855 124.691 122.820 0.028 0.000 2.566 50 A HA -0.005 4.314 4.320 -0.001 0.000 0.245 50 A C 0.765 178.371 177.584 0.037 0.000 1.056 50 A CA 0.326 52.387 52.037 0.040 0.000 0.757 50 A CB -0.241 18.790 19.000 0.051 0.000 0.979 50 A HN 0.993 nan 8.150 nan 0.000 0.508 51 M N 3.067 122.692 119.600 0.042 0.000 2.447 51 M HA 0.158 4.637 4.480 -0.001 0.000 0.266 51 M C -0.244 176.065 176.300 0.016 0.000 1.120 51 M CA 0.520 55.830 55.300 0.017 0.000 1.166 51 M CB 0.001 32.603 32.600 0.003 0.000 1.349 51 M HN 0.534 nan 8.290 nan 0.000 0.463 52 L N 1.965 123.231 121.223 0.071 0.000 2.464 52 L HA 0.337 4.676 4.340 -0.001 0.000 0.264 52 L C -2.024 174.900 176.870 0.089 0.000 1.199 52 L CA -1.815 53.079 54.840 0.088 0.000 0.818 52 L CB -0.522 41.675 42.059 0.231 0.000 1.102 52 L HN 0.087 nan 8.230 nan 0.000 0.473 53 P HA 0.128 nan 4.420 nan 0.000 0.268 53 P C -2.476 174.880 177.300 0.094 0.000 1.205 53 P CA -0.909 62.239 63.100 0.079 0.000 0.771 53 P CB -0.178 31.579 31.700 0.096 0.000 0.858 54 P HA -0.071 nan 4.420 nan 0.000 0.263 54 P C -0.007 177.340 177.300 0.077 0.000 1.175 54 P CA 0.729 63.874 63.100 0.075 0.000 0.761 54 P CB -0.147 31.585 31.700 0.052 0.000 0.794 55 N N -0.406 118.350 118.700 0.093 0.000 2.753 55 N HA -0.219 4.520 4.740 -0.001 0.000 0.251 55 N C 0.824 176.380 175.510 0.076 0.000 1.097 55 N CA 1.085 54.188 53.050 0.087 0.000 0.786 55 N CB -1.526 36.994 38.487 0.055 0.000 1.137 55 N HN 0.480 nan 8.380 nan 0.000 0.566 56 S N -1.398 114.350 115.700 0.081 0.000 2.469 56 S HA -0.081 4.388 4.470 -0.001 0.000 0.238 56 S C 1.003 175.467 174.600 -0.226 0.000 0.998 56 S CA 0.756 58.924 58.200 -0.053 0.000 0.957 56 S CB -0.191 62.987 63.200 -0.036 0.000 0.764 56 S HN 0.409 nan 8.310 nan 0.000 0.514 57 F N 1.170 121.142 119.950 0.037 0.000 2.647 57 F HA 0.448 4.974 4.527 -0.002 0.000 0.300 57 F C 0.856 176.662 175.800 0.010 0.000 1.106 57 F CA -0.876 57.136 58.000 0.020 0.000 1.313 57 F CB 0.143 39.156 39.000 0.021 0.000 1.007 57 F HN 0.126 nan 8.300 nan 0.000 0.536 58 Q N 0.928 120.802 119.800 0.123 0.000 2.300 58 Q HA 0.354 4.693 4.340 -0.001 0.000 0.280 58 Q C 1.175 177.208 176.000 0.055 0.000 1.033 58 Q CA 0.912 56.763 55.803 0.080 0.000 0.903 58 Q CB 0.781 29.549 28.738 0.050 0.000 1.195 58 Q HN 0.557 nan 8.270 nan 0.000 0.386 59 G N 3.057 111.889 108.800 0.054 0.000 2.179 59 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.260 59 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.260 59 G C -0.277 174.651 174.900 0.047 0.000 0.977 59 G CA 0.264 45.386 45.100 0.037 0.000 0.641 59 G HN 0.509 nan 8.290 nan 0.000 0.533 60 K N 0.290 120.740 120.400 0.084 0.000 2.110 60 K HA 0.691 5.010 4.320 -0.001 0.000 0.263 60 K C 0.114 176.762 176.600 0.079 0.000 0.975 60 K CA -0.515 55.833 56.287 0.101 0.000 0.895 60 K CB 2.420 35.046 32.500 0.209 0.000 1.060 60 K HN 0.747 nan 8.250 nan 0.000 0.448 61 V N -0.268 119.679 119.914 0.055 0.000 2.495 61 V HA 0.792 4.911 4.120 -0.001 0.000 0.298 61 V C -0.958 175.153 176.094 0.028 0.000 1.031 61 V CA -0.571 61.751 62.300 0.037 0.000 0.871 61 V CB 1.390 33.227 31.823 0.025 0.000 0.988 61 V HN 0.809 nan 8.190 nan 0.000 0.432 62 A N 6.031 128.863 122.820 0.021 0.000 2.342 62 A HA 0.871 5.190 4.320 -0.001 0.000 0.323 62 A C -1.255 176.375 177.584 0.076 0.000 1.125 62 A CA -0.549 51.490 52.037 0.005 0.000 0.785 62 A CB 1.332 20.287 19.000 -0.074 0.000 1.221 62 A HN 1.356 nan 8.150 nan 0.000 0.463 63 F N 2.704 122.600 119.950 -0.090 0.000 2.449 63 F HA 0.732 5.258 4.527 -0.002 0.000 0.342 63 F C -1.218 174.545 175.800 -0.062 0.000 1.127 63 F CA -1.027 56.936 58.000 -0.062 0.000 0.975 63 F CB 1.262 40.227 39.000 -0.058 0.000 1.146 63 F HN 0.344 nan 8.300 nan 0.000 0.444 64 I N 5.080 125.283 120.570 -0.613 0.000 2.439 64 I HA 0.256 4.425 4.170 -0.001 0.000 0.283 64 I C -0.171 175.598 176.117 -0.580 0.000 1.023 64 I CA -0.549 60.483 61.300 -0.448 0.000 1.100 64 I CB 1.978 39.828 38.000 -0.250 0.000 1.238 64 I HN 0.647 nan 8.210 nan 0.000 0.445 65 T N 1.831 116.114 114.554 -0.452 0.000 2.884 65 T HA 0.497 4.846 4.350 -0.001 0.000 0.298 65 T C 1.142 175.740 174.700 -0.170 0.000 0.998 65 T CA 0.116 62.042 62.100 -0.290 0.000 1.124 65 T CB 1.208 70.010 68.868 -0.110 0.000 0.931 65 T HN 1.240 nan 8.240 nan 0.000 0.531 66 G N 1.959 110.680 108.800 -0.132 0.000 2.153 66 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.252 66 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.252 66 G C 0.972 175.811 174.900 -0.102 0.000 0.994 66 G CA 0.171 45.215 45.100 -0.092 0.000 0.698 66 G HN 1.456 nan 8.290 nan 0.000 0.521 67 G N -0.032 108.686 108.800 -0.137 0.000 2.625 67 G HA2 0.298 4.257 3.960 -0.001 0.000 0.214 67 G HA3 0.298 4.257 3.960 -0.001 0.000 0.214 67 G C 1.454 176.299 174.900 -0.092 0.000 1.132 67 G CA 1.253 46.276 45.100 -0.127 0.000 0.782 67 G HN 1.298 nan 8.290 nan 0.000 0.538 68 G N -0.390 108.364 108.800 -0.077 0.000 2.683 68 G HA2 0.308 4.267 3.960 -0.001 0.000 0.213 68 G HA3 0.308 4.267 3.960 -0.001 0.000 0.213 68 G C 0.771 175.644 174.900 -0.046 0.000 1.142 68 G CA 1.142 46.207 45.100 -0.058 0.000 0.793 68 G HN 0.677 nan 8.290 nan 0.000 0.534 69 T N -4.165 110.361 114.554 -0.045 0.000 2.883 69 T HA 0.609 4.958 4.350 -0.001 0.000 0.296 69 T C 0.964 175.645 174.700 -0.033 0.000 1.117 69 T CA 0.447 62.527 62.100 -0.034 0.000 1.006 69 T CB 1.905 70.756 68.868 -0.028 0.000 1.191 69 T HN 1.303 nan 8.240 nan 0.000 0.508 70 G N 1.199 109.986 108.800 -0.022 0.000 2.672 70 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.324 70 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.324 70 G C 0.700 175.587 174.900 -0.021 0.000 1.286 70 G CA 0.749 45.840 45.100 -0.016 0.000 1.004 70 G HN 0.984 nan 8.290 nan 0.000 0.548 71 L N 2.045 123.256 121.223 -0.021 0.000 2.046 71 L HA 0.141 4.480 4.340 -0.001 0.000 0.208 71 L C 3.337 180.176 176.870 -0.052 0.000 1.077 71 L CA 2.835 57.657 54.840 -0.030 0.000 0.747 71 L CB -1.237 40.808 42.059 -0.023 0.000 0.896 71 L HN 0.775 nan 8.230 nan 0.000 0.432 72 G N -0.851 107.915 108.800 -0.058 0.000 2.440 72 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.218 72 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.218 72 G C 1.746 176.599 174.900 -0.079 0.000 1.154 72 G CA 0.955 46.008 45.100 -0.078 0.000 0.767 72 G HN 0.371 nan 8.290 nan 0.000 0.552 73 K N 0.299 120.662 120.400 -0.063 0.000 2.026 73 K HA -0.024 4.295 4.320 -0.001 0.000 0.208 73 K C 2.652 179.219 176.600 -0.054 0.000 1.048 73 K CA 1.450 57.703 56.287 -0.057 0.000 0.929 73 K CB -0.652 31.823 32.500 -0.042 0.000 0.713 73 K HN 0.222 nan 8.250 nan 0.000 0.439 74 G N 1.180 109.952 108.800 -0.047 0.000 2.446 74 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 74 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 74 G C 1.482 176.344 174.900 -0.064 0.000 1.168 74 G CA 1.041 46.114 45.100 -0.045 0.000 0.771 74 G HN 0.243 nan 8.290 nan 0.000 0.551 75 M N 0.330 119.882 119.600 -0.080 0.000 2.117 75 M HA -0.063 4.416 4.480 -0.001 0.000 0.262 75 M C 2.820 179.047 176.300 -0.122 0.000 1.065 75 M CA 1.721 56.958 55.300 -0.106 0.000 1.114 75 M CB -0.654 31.879 32.600 -0.111 0.000 1.361 75 M HN 0.153 nan 8.290 nan 0.000 0.408 76 T N 0.153 114.641 114.554 -0.109 0.000 2.684 76 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 76 T C 1.788 176.432 174.700 -0.093 0.000 1.036 76 T CA 2.026 64.061 62.100 -0.108 0.000 1.148 76 T CB -0.534 68.278 68.868 -0.093 0.000 0.863 76 T HN 0.408 nan 8.240 nan 0.000 0.436 77 T N 2.290 116.801 114.554 -0.072 0.000 2.665 77 T HA -0.088 4.262 4.350 -0.001 0.000 0.268 77 T C 1.886 176.552 174.700 -0.057 0.000 1.035 77 T CA 1.103 63.171 62.100 -0.053 0.000 1.151 77 T CB -0.480 68.365 68.868 -0.039 0.000 0.862 77 T HN 0.123 nan 8.240 nan 0.000 0.438 78 L N 0.729 121.908 121.223 -0.072 0.000 2.027 78 L HA 0.112 4.451 4.340 -0.001 0.000 0.206 78 L C 2.185 178.985 176.870 -0.117 0.000 1.074 78 L CA 1.520 56.318 54.840 -0.070 0.000 0.745 78 L CB -0.727 41.292 42.059 -0.067 0.000 0.898 78 L HN 0.240 nan 8.230 nan 0.000 0.433 79 L N -1.168 119.927 121.223 -0.213 0.000 2.046 79 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 79 L C 2.723 179.481 176.870 -0.187 0.000 1.077 79 L CA 1.559 56.179 54.840 -0.367 0.000 0.747 79 L CB -0.840 40.957 42.059 -0.437 0.000 0.896 79 L HN 0.383 nan 8.230 nan 0.000 0.432 80 S N -0.256 115.379 115.700 -0.108 0.000 2.356 80 S HA -0.216 4.254 4.470 -0.001 0.000 0.223 80 S C 2.288 176.883 174.600 -0.010 0.000 1.032 80 S CA 1.736 59.909 58.200 -0.044 0.000 1.005 80 S CB -0.275 62.904 63.200 -0.036 0.000 0.867 80 S HN 0.605 nan 8.310 nan 0.000 0.449 81 S N 0.909 116.602 115.700 -0.012 0.000 2.419 81 S HA 0.013 4.482 4.470 -0.001 0.000 0.235 81 S C 1.529 176.158 174.600 0.049 0.000 1.019 81 S CA 1.117 59.326 58.200 0.015 0.000 0.982 81 S CB -0.625 62.581 63.200 0.010 0.000 0.789 81 S HN 0.585 nan 8.310 nan 0.000 0.490 82 L N 0.693 121.959 121.223 0.072 0.000 2.628 82 L HA 0.406 4.745 4.340 -0.001 0.000 0.229 82 L C 1.748 178.739 176.870 0.201 0.000 1.137 82 L CA 0.301 55.245 54.840 0.175 0.000 0.909 82 L CB -0.101 42.159 42.059 0.336 0.000 1.137 82 L HN 0.612 nan 8.230 nan 0.000 0.470 83 G N -0.303 108.570 108.800 0.122 0.000 2.184 83 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.206 83 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.206 83 G C 0.389 175.354 174.900 0.108 0.000 0.995 83 G CA -0.161 45.005 45.100 0.110 0.000 0.651 83 G HN 0.424 nan 8.290 nan 0.000 0.511 84 A N 0.100 122.979 122.820 0.098 0.000 2.407 84 A HA 0.629 4.948 4.320 -0.001 0.000 0.248 84 A C 0.574 178.175 177.584 0.027 0.000 1.082 84 A CA 0.749 52.825 52.037 0.064 0.000 0.785 84 A CB 0.453 19.430 19.000 -0.038 0.000 1.020 84 A HN 0.701 nan 8.150 nan 0.000 0.489 85 Q N 1.442 121.262 119.800 0.033 0.000 2.377 85 Q HA 0.385 4.724 4.340 -0.001 0.000 0.249 85 Q C -1.135 174.878 176.000 0.021 0.000 1.005 85 Q CA -0.452 55.366 55.803 0.025 0.000 0.912 85 Q CB 0.281 29.034 28.738 0.025 0.000 1.223 85 Q HN 0.788 nan 8.270 nan 0.000 0.459 86 C N 3.144 122.452 119.300 0.014 0.000 2.370 86 C HA 0.688 5.147 4.460 -0.001 0.000 0.354 86 C C -0.235 174.787 174.990 0.053 0.000 1.218 86 C CA -0.700 58.323 59.018 0.009 0.000 2.154 86 C CB 1.001 28.722 27.740 -0.033 0.000 2.391 86 C HN 0.627 nan 8.230 nan 0.000 0.540 87 V N 4.082 124.039 119.914 0.072 0.000 2.525 87 V HA 0.494 4.614 4.120 -0.001 0.000 0.299 87 V C -0.233 175.852 176.094 -0.016 0.000 1.034 87 V CA -0.214 62.168 62.300 0.136 0.000 0.863 87 V CB 1.378 33.378 31.823 0.294 0.000 0.999 87 V HN 0.790 nan 8.190 nan 0.000 0.423 88 I N 2.076 122.611 120.570 -0.057 0.000 2.441 88 I HA 1.033 5.202 4.170 -0.001 0.000 0.295 88 I C -0.188 175.839 176.117 -0.151 0.000 0.994 88 I CA -0.665 60.526 61.300 -0.183 0.000 1.144 88 I CB 2.076 39.997 38.000 -0.132 0.000 1.314 88 I HN 0.608 nan 8.210 nan 0.000 0.445 89 A N 4.367 127.040 122.820 -0.245 0.000 2.422 89 A HA 0.902 5.221 4.320 -0.001 0.000 0.302 89 A C -0.434 177.100 177.584 -0.084 0.000 1.041 89 A CA 0.021 51.994 52.037 -0.106 0.000 0.708 89 A CB 1.531 20.529 19.000 -0.004 0.000 1.257 89 A HN 1.209 nan 8.150 nan 0.000 0.414 90 S N 1.565 117.249 115.700 -0.026 0.000 2.656 90 S HA 0.443 4.913 4.470 -0.001 0.000 0.265 90 S C 0.341 174.944 174.600 0.005 0.000 1.132 90 S CA -0.574 57.617 58.200 -0.015 0.000 0.819 90 S CB 0.521 63.700 63.200 -0.036 0.000 1.119 90 S HN 0.657 nan 8.310 nan 0.000 0.476 91 R N 0.502 121.007 120.500 0.008 0.000 2.090 91 R HA 0.148 4.487 4.340 -0.001 0.000 0.228 91 R C 0.103 176.407 176.300 0.007 0.000 1.110 91 R CA 0.914 57.023 56.100 0.015 0.000 0.973 91 R CB -0.272 30.040 30.300 0.019 0.000 0.869 91 R HN 0.484 nan 8.270 nan 0.000 0.440 92 K N 1.061 121.460 120.400 -0.002 0.000 2.231 92 K HA 0.080 4.399 4.320 -0.001 0.000 0.275 92 K C 0.400 176.993 176.600 -0.013 0.000 1.105 92 K CA -0.308 55.976 56.287 -0.005 0.000 0.931 92 K CB 1.083 33.579 32.500 -0.007 0.000 1.296 92 K HN -0.097 nan 8.250 nan 0.000 0.446 93 M N 2.091 121.684 119.600 -0.012 0.000 2.159 93 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 93 M C 0.527 176.811 176.300 -0.027 0.000 1.063 93 M CA 1.870 57.157 55.300 -0.021 0.000 1.110 93 M CB -0.187 32.403 32.600 -0.017 0.000 1.374 93 M HN 0.526 nan 8.290 nan 0.000 0.411 94 D N -1.118 119.271 120.400 -0.019 0.000 2.084 94 D HA -0.153 4.486 4.640 -0.001 0.000 0.194 94 D C 2.013 178.299 176.300 -0.023 0.000 0.990 94 D CA 1.725 55.713 54.000 -0.019 0.000 0.826 94 D CB -0.149 40.643 40.800 -0.013 0.000 0.971 94 D HN 0.218 nan 8.370 nan 0.000 0.453 95 V N 0.391 120.292 119.914 -0.022 0.000 2.358 95 V HA -0.173 3.946 4.120 -0.001 0.000 0.246 95 V C 2.269 178.343 176.094 -0.033 0.000 1.047 95 V CA 0.920 63.205 62.300 -0.024 0.000 1.035 95 V CB -0.364 31.446 31.823 -0.021 0.000 0.658 95 V HN 0.180 nan 8.190 nan 0.000 0.452 96 L N -0.067 121.134 121.223 -0.038 0.000 2.012 96 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 96 L C 2.436 179.271 176.870 -0.058 0.000 1.073 96 L CA 1.935 56.745 54.840 -0.050 0.000 0.748 96 L CB -0.754 41.274 42.059 -0.052 0.000 0.891 96 L HN 0.204 nan 8.230 nan 0.000 0.431 97 K N -1.272 119.094 120.400 -0.057 0.000 2.057 97 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 97 K C 2.006 178.578 176.600 -0.046 0.000 1.050 97 K CA 1.236 57.486 56.287 -0.062 0.000 0.935 97 K CB -0.196 32.270 32.500 -0.056 0.000 0.715 97 K HN 0.401 nan 8.250 nan 0.000 0.439 98 A N 0.754 123.553 122.820 -0.036 0.000 1.883 98 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 98 A C 2.267 179.834 177.584 -0.028 0.000 1.186 98 A CA 2.267 54.287 52.037 -0.028 0.000 0.624 98 A CB -1.047 17.939 19.000 -0.022 0.000 0.822 98 A HN 0.291 nan 8.150 nan 0.000 0.444 99 T N 0.214 114.749 114.554 -0.033 0.000 2.684 99 T HA -0.047 4.302 4.350 -0.001 0.000 0.267 99 T C 2.217 176.896 174.700 -0.035 0.000 1.036 99 T CA 1.726 63.806 62.100 -0.034 0.000 1.148 99 T CB -0.493 68.351 68.868 -0.040 0.000 0.863 99 T HN 0.617 nan 8.240 nan 0.000 0.436 100 A N 1.389 124.183 122.820 -0.042 0.000 1.908 100 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 100 A C 2.181 179.748 177.584 -0.027 0.000 1.181 100 A CA 1.808 53.821 52.037 -0.040 0.000 0.627 100 A CB -0.521 18.443 19.000 -0.060 0.000 0.818 100 A HN 0.586 nan 8.150 nan 0.000 0.445 101 E N -0.973 119.211 120.200 -0.027 0.000 2.107 101 E HA -0.180 4.169 4.350 -0.001 0.000 0.191 101 E C 2.280 178.872 176.600 -0.014 0.000 0.982 101 E CA 0.923 57.312 56.400 -0.018 0.000 0.809 101 E CB -0.156 29.533 29.700 -0.018 0.000 0.756 101 E HN 0.727 nan 8.360 nan 0.000 0.459 102 Q N 0.690 120.481 119.800 -0.016 0.000 2.061 102 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 102 Q C 2.170 178.163 176.000 -0.012 0.000 0.984 102 Q CA 1.383 57.178 55.803 -0.014 0.000 0.846 102 Q CB -0.018 28.710 28.738 -0.015 0.000 0.902 102 Q HN 0.332 nan 8.270 nan 0.000 0.421 103 I N 0.043 120.603 120.570 -0.016 0.000 2.286 103 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 103 I C 2.409 178.520 176.117 -0.009 0.000 1.104 103 I CA 0.722 62.013 61.300 -0.015 0.000 1.397 103 I CB -0.239 37.747 38.000 -0.024 0.000 1.072 103 I HN 0.084 nan 8.210 nan 0.000 0.417 104 S N 0.902 116.598 115.700 -0.006 0.000 2.365 104 S HA -0.227 4.242 4.470 -0.001 0.000 0.225 104 S C 2.205 176.806 174.600 0.002 0.000 1.039 104 S CA 2.029 60.229 58.200 0.001 0.000 1.033 104 S CB -0.460 62.742 63.200 0.004 0.000 0.887 104 S HN 0.651 nan 8.310 nan 0.000 0.447 105 S N 1.068 116.768 115.700 -0.000 0.000 2.406 105 S HA -0.084 4.385 4.470 -0.001 0.000 0.228 105 S C 1.892 176.493 174.600 0.002 0.000 1.020 105 S CA 0.873 59.074 58.200 0.001 0.000 0.965 105 S CB -0.405 62.795 63.200 -0.001 0.000 0.798 105 S HN 0.531 nan 8.310 nan 0.000 0.488 106 Q N 1.160 120.960 119.800 -0.000 0.000 2.123 106 Q HA -0.094 4.245 4.340 -0.001 0.000 0.199 106 Q C 2.045 178.047 176.000 0.004 0.000 0.966 106 Q CA 1.837 57.640 55.803 0.001 0.000 0.845 106 Q CB -0.184 28.552 28.738 -0.002 0.000 0.907 106 Q HN 0.857 nan 8.270 nan 0.000 0.439 107 T N -5.298 109.259 114.554 0.004 0.000 2.990 107 T HA 0.277 4.627 4.350 -0.001 0.000 0.250 107 T C 1.270 175.977 174.700 0.012 0.000 1.041 107 T CA 0.741 62.845 62.100 0.008 0.000 1.010 107 T CB 0.697 69.568 68.868 0.005 0.000 1.003 107 T HN 0.431 nan 8.240 nan 0.000 0.499 108 G N 1.947 110.753 108.800 0.010 0.000 2.184 108 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.264 108 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.264 108 G C -0.149 174.760 174.900 0.015 0.000 0.975 108 G CA 0.067 45.175 45.100 0.012 0.000 0.642 108 G HN 0.643 nan 8.290 nan 0.000 0.536 109 N N 0.441 119.150 118.700 0.015 0.000 2.399 109 N HA 0.376 5.115 4.740 -0.001 0.000 0.295 109 N C -0.164 175.357 175.510 0.018 0.000 1.048 109 N CA -0.630 52.431 53.050 0.018 0.000 0.886 109 N CB 1.403 39.902 38.487 0.021 0.000 1.185 109 N HN -0.021 nan 8.380 nan 0.000 0.487 110 K N 1.372 121.786 120.400 0.024 0.000 2.412 110 K HA 0.179 4.498 4.320 -0.001 0.000 0.281 110 K C -0.768 175.855 176.600 0.039 0.000 1.027 110 K CA -0.076 56.232 56.287 0.034 0.000 0.989 110 K CB 0.481 33.007 32.500 0.043 0.000 0.935 110 K HN 0.279 nan 8.250 nan 0.000 0.475 111 V N 4.458 124.395 119.914 0.039 0.000 2.409 111 V HA 0.150 4.269 4.120 -0.001 0.000 0.291 111 V C -0.368 175.770 176.094 0.073 0.000 1.020 111 V CA -0.914 61.410 62.300 0.040 0.000 0.848 111 V CB 1.195 33.019 31.823 0.001 0.000 0.990 111 V HN 0.703 nan 8.190 nan 0.000 0.430 112 H N 3.202 122.273 119.070 0.001 0.000 2.467 112 H HA 0.745 5.301 4.556 -0.002 0.000 0.326 112 H C 0.051 175.385 175.328 0.010 0.000 1.094 112 H CA 0.183 56.237 56.048 0.010 0.000 1.253 112 H CB 1.541 31.316 29.762 0.022 0.000 1.439 112 H HN 0.879 nan 8.280 nan 0.000 0.479 113 A N 5.814 128.399 122.820 -0.392 0.000 2.305 113 A HA 0.584 4.904 4.320 -0.001 0.000 0.322 113 A C -0.809 176.649 177.584 -0.210 0.000 1.187 113 A CA -0.632 51.270 52.037 -0.226 0.000 0.825 113 A CB 0.263 19.155 19.000 -0.179 0.000 1.164 113 A HN 0.730 nan 8.150 nan 0.000 0.498 114 I N 1.718 122.280 120.570 -0.014 0.000 2.512 114 I HA 0.233 4.402 4.170 -0.001 0.000 0.287 114 I C -0.042 176.105 176.117 0.050 0.000 1.069 114 I CA -0.415 60.923 61.300 0.062 0.000 1.056 114 I CB 2.001 40.115 38.000 0.189 0.000 1.229 114 I HN 0.816 nan 8.210 nan 0.000 0.429 115 Q N 5.107 124.927 119.800 0.033 0.000 2.289 115 Q HA 0.296 4.635 4.340 -0.001 0.000 0.273 115 Q C -1.196 174.840 176.000 0.059 0.000 1.029 115 Q CA 0.224 56.046 55.803 0.032 0.000 0.896 115 Q CB 1.153 29.904 28.738 0.020 0.000 1.182 115 Q HN 0.774 nan 8.270 nan 0.000 0.385 116 C N 4.585 123.922 119.300 0.062 0.000 2.871 116 C HA 0.267 4.726 4.460 -0.001 0.000 0.378 116 C C -1.514 173.523 174.990 0.077 0.000 1.052 116 C CA -0.846 58.224 59.018 0.086 0.000 1.250 116 C CB 1.617 29.441 27.740 0.139 0.000 1.689 116 C HN 0.935 nan 8.230 nan 0.000 0.506 117 D N 3.202 123.649 120.400 0.079 0.000 2.359 117 D HA 0.231 4.870 4.640 -0.001 0.000 0.230 117 D C 1.304 177.676 176.300 0.120 0.000 1.118 117 D CA -0.043 54.007 54.000 0.083 0.000 0.844 117 D CB 1.792 42.636 40.800 0.073 0.000 1.059 117 D HN 0.645 nan 8.370 nan 0.000 0.493 118 V N 3.494 123.485 119.914 0.128 0.000 2.913 118 V HA -0.133 3.986 4.120 -0.001 0.000 0.260 118 V C 1.946 178.193 176.094 0.256 0.000 1.098 118 V CA 1.179 63.589 62.300 0.182 0.000 1.121 118 V CB -0.792 31.119 31.823 0.148 0.000 0.714 118 V HN 0.585 nan 8.190 nan 0.000 0.487 119 R N 0.811 121.435 120.500 0.206 0.000 2.323 119 R HA 0.053 4.392 4.340 -0.001 0.000 0.198 119 R C 0.278 176.792 176.300 0.356 0.000 0.988 119 R CA 0.852 57.118 56.100 0.276 0.000 1.041 119 R CB -0.384 30.012 30.300 0.160 0.000 0.926 119 R HN 0.524 nan 8.270 nan 0.000 0.476 120 D N 1.713 122.253 120.400 0.233 0.000 2.454 120 D HA 0.212 4.851 4.640 -0.001 0.000 0.225 120 D C -1.867 174.434 176.300 0.002 0.000 1.081 120 D CA -2.789 51.271 54.000 0.101 0.000 0.864 120 D CB 2.017 42.860 40.800 0.071 0.000 1.040 120 D HN -0.105 nan 8.370 nan 0.000 0.517 121 P HA -0.079 nan 4.420 nan 0.000 0.218 121 P C 0.767 177.958 177.300 -0.181 0.000 1.149 121 P CA 0.829 63.667 63.100 -0.437 0.000 0.817 121 P CB 0.534 31.745 31.700 -0.816 0.000 0.785 122 D N -1.063 119.264 120.400 -0.122 0.000 2.149 122 D HA -0.065 4.574 4.640 -0.001 0.000 0.201 122 D C 1.992 178.277 176.300 -0.024 0.000 0.972 122 D CA 1.062 55.023 54.000 -0.064 0.000 0.835 122 D CB -0.363 40.408 40.800 -0.049 0.000 0.966 122 D HN 0.185 nan 8.370 nan 0.000 0.476 123 M N 0.548 120.147 119.600 -0.002 0.000 2.117 123 M HA -0.129 4.350 4.480 -0.001 0.000 0.262 123 M C 2.389 178.718 176.300 0.048 0.000 1.065 123 M CA 0.856 56.174 55.300 0.030 0.000 1.114 123 M CB -0.037 32.593 32.600 0.050 0.000 1.361 123 M HN -0.112 nan 8.290 nan 0.000 0.408 124 V N 0.196 120.144 119.914 0.055 0.000 2.295 124 V HA -0.310 3.809 4.120 -0.001 0.000 0.246 124 V C 2.299 178.412 176.094 0.032 0.000 1.049 124 V CA 1.964 64.314 62.300 0.083 0.000 1.024 124 V CB -0.811 31.093 31.823 0.135 0.000 0.648 124 V HN 0.558 nan 8.190 nan 0.000 0.447 125 Q N 0.183 119.983 119.800 -0.001 0.000 2.096 125 Q HA -0.268 4.071 4.340 -0.001 0.000 0.204 125 Q C 2.071 178.059 176.000 -0.019 0.000 0.982 125 Q CA 2.398 58.190 55.803 -0.017 0.000 0.850 125 Q CB -0.203 28.516 28.738 -0.032 0.000 0.901 125 Q HN 0.786 nan 8.270 nan 0.000 0.422 126 N N -1.143 117.552 118.700 -0.007 0.000 2.244 126 N HA -0.094 4.645 4.740 -0.001 0.000 0.183 126 N C 1.601 177.112 175.510 0.002 0.000 1.016 126 N CA 1.346 54.394 53.050 -0.003 0.000 0.866 126 N CB 0.041 38.532 38.487 0.007 0.000 0.980 126 N HN 0.162 nan 8.380 nan 0.000 0.430 127 T N 0.542 115.109 114.554 0.021 0.000 2.737 127 T HA -0.071 4.278 4.350 -0.001 0.000 0.265 127 T C 2.153 176.825 174.700 -0.047 0.000 1.038 127 T CA 0.793 62.920 62.100 0.044 0.000 1.144 127 T CB -0.205 68.734 68.868 0.119 0.000 0.866 127 T HN -0.004 nan 8.240 nan 0.000 0.434 128 V N 1.118 120.965 119.914 -0.112 0.000 2.427 128 V HA -0.142 3.977 4.120 -0.001 0.000 0.248 128 V C 2.690 178.690 176.094 -0.157 0.000 1.051 128 V CA 1.761 63.935 62.300 -0.209 0.000 1.048 128 V CB -0.762 30.963 31.823 -0.163 0.000 0.666 128 V HN 0.459 nan 8.190 nan 0.000 0.456 129 S N -0.643 114.998 115.700 -0.097 0.000 2.359 129 S HA -0.282 4.187 4.470 -0.001 0.000 0.224 129 S C 2.105 176.650 174.600 -0.092 0.000 1.035 129 S CA 2.160 60.307 58.200 -0.088 0.000 1.018 129 S CB -0.220 62.947 63.200 -0.054 0.000 0.876 129 S HN 0.734 nan 8.310 nan 0.000 0.448 130 E N 0.056 120.220 120.200 -0.060 0.000 2.072 130 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 130 E C 2.147 178.696 176.600 -0.085 0.000 0.985 130 E CA 1.211 57.583 56.400 -0.047 0.000 0.801 130 E CB -0.282 29.431 29.700 0.022 0.000 0.750 130 E HN 0.482 nan 8.360 nan 0.000 0.452 131 L N 1.136 122.307 121.223 -0.086 0.000 2.013 131 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 131 L C 2.091 178.860 176.870 -0.167 0.000 1.073 131 L CA 1.857 56.631 54.840 -0.110 0.000 0.753 131 L CB -0.436 41.496 42.059 -0.212 0.000 0.890 131 L HN 0.228 nan 8.230 nan 0.000 0.432 132 I N -0.771 119.666 120.570 -0.223 0.000 2.315 132 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 132 I C 2.459 178.435 176.117 -0.234 0.000 1.117 132 I CA 1.415 62.526 61.300 -0.315 0.000 1.404 132 I CB -0.322 37.413 38.000 -0.442 0.000 1.071 132 I HN 0.293 nan 8.210 nan 0.000 0.419 133 K N 0.221 120.517 120.400 -0.174 0.000 2.031 133 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 133 K C 2.072 178.588 176.600 -0.141 0.000 1.049 133 K CA 1.660 57.866 56.287 -0.135 0.000 0.939 133 K CB -0.160 32.278 32.500 -0.103 0.000 0.717 133 K HN 0.315 nan 8.250 nan 0.000 0.438 134 V N -2.088 117.715 119.914 -0.184 0.000 2.488 134 V HA 0.058 4.177 4.120 -0.001 0.000 0.246 134 V C 1.735 177.714 176.094 -0.191 0.000 1.046 134 V CA 1.630 63.780 62.300 -0.250 0.000 1.053 134 V CB 0.017 31.515 31.823 -0.541 0.000 0.679 134 V HN 0.209 nan 8.190 nan 0.000 0.458 135 A N -0.479 122.250 122.820 -0.151 0.000 1.964 135 A HA 0.745 5.064 4.320 -0.001 0.000 0.198 135 A C 1.361 178.900 177.584 -0.075 0.000 1.599 135 A CA 0.965 52.949 52.037 -0.089 0.000 0.968 135 A CB 0.415 19.385 19.000 -0.050 0.000 1.029 135 A HN 1.821 nan 8.150 nan 0.000 0.508 136 G N -1.570 107.163 108.800 -0.112 0.000 2.353 136 G HA2 0.254 4.213 3.960 -0.001 0.000 0.424 136 G HA3 0.254 4.213 3.960 -0.001 0.000 0.424 136 G C -1.153 173.655 174.900 -0.153 0.000 1.320 136 G CA -0.561 44.466 45.100 -0.122 0.000 0.995 136 G HN 0.605 nan 8.290 nan 0.000 0.580 137 H N 1.648 120.683 119.070 -0.058 0.000 3.034 137 H HA 0.357 4.913 4.556 -0.001 0.000 0.324 137 H C -1.594 173.696 175.328 -0.064 0.000 1.015 137 H CA 0.623 56.630 56.048 -0.069 0.000 1.429 137 H CB 0.658 30.384 29.762 -0.061 0.000 1.429 137 H HN 0.417 nan 8.280 nan 0.000 0.585 138 P HA 0.041 nan 4.420 nan 0.000 0.275 138 P C -0.469 176.809 177.300 -0.036 0.000 1.227 138 P CA -0.330 62.758 63.100 -0.021 0.000 0.781 138 P CB 1.098 32.758 31.700 -0.067 0.000 0.906 139 N N 1.019 119.703 118.700 -0.027 0.000 2.405 139 N HA 0.145 4.884 4.740 -0.001 0.000 0.175 139 N C 0.158 175.616 175.510 -0.086 0.000 1.051 139 N CA 0.466 53.496 53.050 -0.033 0.000 0.899 139 N CB 0.001 38.498 38.487 0.017 0.000 1.000 139 N HN 0.379 nan 8.380 nan 0.000 0.451 140 I N 0.728 121.236 120.570 -0.103 0.000 2.499 140 I HA 0.311 4.480 4.170 -0.001 0.000 0.288 140 I C -1.247 174.749 176.117 -0.201 0.000 1.048 140 I CA -0.849 60.364 61.300 -0.145 0.000 1.062 140 I CB 2.561 40.526 38.000 -0.059 0.000 1.238 140 I HN -0.301 nan 8.210 nan 0.000 0.426 141 V N 7.328 127.020 119.914 -0.369 0.000 2.407 141 V HA 0.479 4.598 4.120 -0.001 0.000 0.291 141 V C -0.213 175.803 176.094 -0.130 0.000 1.018 141 V CA -0.394 61.737 62.300 -0.282 0.000 0.842 141 V CB 1.845 33.248 31.823 -0.699 0.000 0.996 141 V HN 0.472 nan 8.190 nan 0.000 0.426 142 I N 4.656 125.206 120.570 -0.033 0.000 2.354 142 I HA 0.393 4.562 4.170 -0.001 0.000 0.286 142 I C -0.007 176.114 176.117 0.006 0.000 1.007 142 I CA -0.366 60.919 61.300 -0.025 0.000 1.167 142 I CB 1.260 39.215 38.000 -0.075 0.000 1.320 142 I HN 0.506 nan 8.210 nan 0.000 0.458 143 N N 5.491 124.234 118.700 0.072 0.000 2.555 143 N HA 0.068 4.807 4.740 -0.001 0.000 0.244 143 N C 0.390 175.915 175.510 0.025 0.000 1.114 143 N CA 0.156 53.253 53.050 0.079 0.000 0.963 143 N CB 0.799 39.374 38.487 0.147 0.000 1.276 143 N HN 0.641 nan 8.380 nan 0.000 0.510 144 N N 1.100 119.790 118.700 -0.016 0.000 2.317 144 N HA 0.066 4.805 4.740 -0.001 0.000 0.199 144 N C 0.127 175.616 175.510 -0.035 0.000 1.145 144 N CA -0.253 52.777 53.050 -0.034 0.000 0.882 144 N CB 0.396 38.847 38.487 -0.059 0.000 1.113 144 N HN 0.343 nan 8.380 nan 0.000 0.486 145 A N 0.499 123.298 122.820 -0.034 0.000 2.540 145 A HA 0.545 4.864 4.320 -0.001 0.000 0.239 145 A C 0.168 177.735 177.584 -0.027 0.000 1.061 145 A CA 0.503 52.522 52.037 -0.031 0.000 0.758 145 A CB -0.182 18.806 19.000 -0.019 0.000 0.991 145 A HN 0.503 nan 8.150 nan 0.000 0.502 146 A N 1.321 124.118 122.820 -0.038 0.000 2.599 146 A HA 0.883 5.202 4.320 -0.001 0.000 0.290 146 A C -0.138 177.401 177.584 -0.074 0.000 1.101 146 A CA -0.063 51.944 52.037 -0.050 0.000 0.674 146 A CB 1.066 20.038 19.000 -0.047 0.000 1.277 146 A HN 2.170 nan 8.150 nan 0.000 0.419 147 G N -0.105 108.626 108.800 -0.115 0.000 2.612 147 G HA2 0.587 4.547 3.960 -0.001 0.000 0.298 147 G HA3 0.587 4.547 3.960 -0.001 0.000 0.298 147 G C -1.587 173.152 174.900 -0.268 0.000 1.336 147 G CA -0.535 44.446 45.100 -0.198 0.000 0.953 147 G HN 0.851 nan 8.290 nan 0.000 0.482 148 N N -0.881 117.599 118.700 -0.365 0.000 2.484 148 N HA 0.626 5.365 4.740 -0.001 0.000 0.269 148 N C -1.845 173.387 175.510 -0.464 0.000 1.237 148 N CA -0.732 52.106 53.050 -0.353 0.000 0.838 148 N CB 1.779 40.203 38.487 -0.104 0.000 1.593 148 N HN 0.315 nan 8.380 nan 0.000 0.485 149 F N 1.370 121.297 119.950 -0.038 0.000 2.520 149 F HA 0.586 5.113 4.527 -0.001 0.000 0.322 149 F C 0.116 175.887 175.800 -0.048 0.000 1.103 149 F CA -0.963 57.012 58.000 -0.042 0.000 0.926 149 F CB 1.734 40.704 39.000 -0.051 0.000 1.154 149 F HN 0.178 nan 8.300 nan 0.000 0.453 150 I N 2.655 123.318 120.570 0.155 0.000 2.307 150 I HA 0.466 4.635 4.170 -0.001 0.000 0.289 150 I C -0.223 175.946 176.117 0.087 0.000 1.021 150 I CA -0.101 61.249 61.300 0.083 0.000 1.224 150 I CB 1.339 39.351 38.000 0.021 0.000 1.376 150 I HN 0.525 nan 8.210 nan 0.000 0.470 151 S N 7.074 122.851 115.700 0.127 0.000 2.543 151 S HA 0.508 4.977 4.470 -0.001 0.000 0.274 151 S C -2.909 171.827 174.600 0.227 0.000 1.149 151 S CA -1.096 57.176 58.200 0.121 0.000 0.866 151 S CB 1.849 65.071 63.200 0.037 0.000 1.111 151 S HN 0.159 nan 8.310 nan 0.000 0.457 152 P HA 0.141 nan 4.420 nan 0.000 0.264 152 P C 0.650 177.976 177.300 0.043 0.000 1.183 152 P CA 0.149 63.371 63.100 0.203 0.000 0.763 152 P CB 0.294 32.102 31.700 0.179 0.000 0.807 153 T N 1.672 116.199 114.554 -0.045 0.000 2.833 153 T HA -0.147 4.203 4.350 -0.001 0.000 0.269 153 T C 1.147 175.877 174.700 0.051 0.000 1.054 153 T CA 1.529 63.616 62.100 -0.022 0.000 1.135 153 T CB -0.415 68.429 68.868 -0.041 0.000 0.869 153 T HN 0.541 nan 8.240 nan 0.000 0.466 154 E N 1.160 121.381 120.200 0.035 0.000 2.338 154 E HA -0.043 4.307 4.350 -0.001 0.000 0.197 154 E C 2.015 178.638 176.600 0.038 0.000 1.007 154 E CA 0.625 57.050 56.400 0.043 0.000 0.849 154 E CB -0.134 29.583 29.700 0.028 0.000 0.774 154 E HN 0.349 nan 8.360 nan 0.000 0.506 155 R N 0.382 120.900 120.500 0.029 0.000 2.317 155 R HA 0.202 4.541 4.340 -0.001 0.000 0.208 155 R C 0.095 176.391 176.300 -0.007 0.000 0.914 155 R CA 0.034 56.139 56.100 0.008 0.000 1.060 155 R CB 0.022 30.322 30.300 0.000 0.000 1.015 155 R HN 0.215 nan 8.270 nan 0.000 0.498 156 L N 2.203 123.440 121.223 0.024 0.000 2.326 156 L HA 0.143 4.482 4.340 -0.001 0.000 0.278 156 L C 0.828 177.743 176.870 0.076 0.000 1.092 156 L CA -0.413 54.447 54.840 0.033 0.000 0.810 156 L CB 1.286 43.402 42.059 0.094 0.000 1.153 156 L HN 0.037 nan 8.230 nan 0.000 0.439 157 S N 2.160 117.888 115.700 0.046 0.000 2.617 157 S HA 0.316 4.785 4.470 -0.001 0.000 0.269 157 S C -1.869 172.812 174.600 0.134 0.000 1.292 157 S CA -1.179 57.061 58.200 0.066 0.000 1.010 157 S CB 1.119 64.337 63.200 0.029 0.000 0.944 157 S HN 0.406 nan 8.310 nan 0.000 0.536 158 P HA -0.112 nan 4.420 nan 0.000 0.216 158 P C 1.069 178.456 177.300 0.146 0.000 1.150 158 P CA 1.165 64.329 63.100 0.107 0.000 0.843 158 P CB -0.057 31.664 31.700 0.036 0.000 0.787 159 N N -0.789 117.980 118.700 0.114 0.000 2.188 159 N HA -0.086 4.653 4.740 -0.001 0.000 0.184 159 N C 1.687 177.304 175.510 0.178 0.000 1.018 159 N CA 1.432 54.555 53.050 0.123 0.000 0.858 159 N CB -0.713 37.823 38.487 0.082 0.000 0.989 159 N HN 0.072 nan 8.380 nan 0.000 0.426 160 A N 0.829 123.752 122.820 0.172 0.000 1.898 160 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 160 A C 2.089 179.911 177.584 0.397 0.000 1.181 160 A CA 0.833 53.013 52.037 0.239 0.000 0.620 160 A CB -0.898 18.084 19.000 -0.029 0.000 0.819 160 A HN 0.439 nan 8.150 nan 0.000 0.442 161 W N 1.006 122.396 121.300 0.150 0.000 2.354 161 W HA -0.137 4.521 4.660 -0.003 0.000 0.315 161 W C 2.123 178.703 176.519 0.102 0.000 1.206 161 W CA 2.008 59.428 57.345 0.126 0.000 1.290 161 W CB -0.541 28.962 29.460 0.070 0.000 1.152 161 W HN 0.372 nan 8.180 nan 0.000 0.489 162 K N -0.485 120.159 120.400 0.407 0.000 2.103 162 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 162 K C 2.019 178.738 176.600 0.199 0.000 1.048 162 K CA 2.109 58.549 56.287 0.254 0.000 0.930 162 K CB -0.289 32.306 32.500 0.157 0.000 0.716 162 K HN -0.045 nan 8.250 nan 0.000 0.444 163 T N 1.770 116.446 114.554 0.203 0.000 2.665 163 T HA -0.152 4.198 4.350 -0.001 0.000 0.268 163 T C 1.731 176.477 174.700 0.076 0.000 1.035 163 T CA 1.348 63.539 62.100 0.151 0.000 1.151 163 T CB -0.057 68.940 68.868 0.215 0.000 0.862 163 T HN 0.123 nan 8.240 nan 0.000 0.438 164 I N 1.453 122.058 120.570 0.058 0.000 2.202 164 I HA -0.100 4.070 4.170 -0.001 0.000 0.242 164 I C 2.663 178.785 176.117 0.009 0.000 1.091 164 I CA 1.435 62.705 61.300 -0.050 0.000 1.368 164 I CB -1.939 35.980 38.000 -0.134 0.000 1.058 164 I HN 0.263 nan 8.210 nan 0.000 0.410 165 T N 0.996 115.608 114.554 0.096 0.000 2.720 165 T HA -0.190 4.159 4.350 -0.001 0.000 0.268 165 T C 1.548 176.265 174.700 0.028 0.000 1.037 165 T CA 1.702 63.861 62.100 0.097 0.000 1.144 165 T CB -0.287 68.691 68.868 0.183 0.000 0.864 165 T HN 0.263 nan 8.240 nan 0.000 0.444 166 D N 0.879 121.305 120.400 0.044 0.000 2.104 166 D HA -0.025 4.614 4.640 -0.001 0.000 0.194 166 D C 2.099 178.392 176.300 -0.012 0.000 0.994 166 D CA 0.878 54.889 54.000 0.019 0.000 0.830 166 D CB -0.399 40.444 40.800 0.071 0.000 0.959 166 D HN 0.369 nan 8.370 nan 0.000 0.452 167 I N 0.152 120.721 120.570 -0.002 0.000 2.202 167 I HA -0.210 3.959 4.170 -0.001 0.000 0.242 167 I C 2.394 178.492 176.117 -0.031 0.000 1.091 167 I CA 0.668 61.961 61.300 -0.011 0.000 1.368 167 I CB -0.142 37.840 38.000 -0.028 0.000 1.058 167 I HN -0.107 nan 8.210 nan 0.000 0.410 168 V N 0.184 120.075 119.914 -0.039 0.000 2.256 168 V HA -0.183 3.937 4.120 -0.001 0.000 0.240 168 V C 2.130 178.193 176.094 -0.052 0.000 1.036 168 V CA 1.423 63.700 62.300 -0.039 0.000 1.008 168 V CB -0.511 31.292 31.823 -0.034 0.000 0.648 168 V HN 0.291 nan 8.190 nan 0.000 0.453 169 L N 0.679 121.865 121.223 -0.062 0.000 2.034 169 L HA 0.029 4.368 4.340 -0.001 0.000 0.203 169 L C 2.171 178.926 176.870 -0.191 0.000 1.074 169 L CA 1.859 56.646 54.840 -0.089 0.000 0.748 169 L CB -1.116 40.910 42.059 -0.055 0.000 0.905 169 L HN 0.266 nan 8.230 nan 0.000 0.439 170 N N 0.232 118.768 118.700 -0.274 0.000 2.188 170 N HA -0.102 4.638 4.740 -0.001 0.000 0.184 170 N C 1.769 176.802 175.510 -0.795 0.000 1.018 170 N CA 1.324 53.983 53.050 -0.651 0.000 0.858 170 N CB -0.775 37.328 38.487 -0.640 0.000 0.989 170 N HN 0.535 nan 8.380 nan 0.000 0.426 171 G N 0.377 108.982 108.800 -0.325 0.000 2.421 171 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.216 171 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.216 171 G C 1.634 176.523 174.900 -0.018 0.000 1.171 171 G CA 1.418 46.461 45.100 -0.094 0.000 0.775 171 G HN 0.257 nan 8.290 nan 0.000 0.543 172 T N 1.486 116.020 114.554 -0.033 0.000 2.746 172 T HA 0.052 4.401 4.350 -0.001 0.000 0.267 172 T C 2.815 177.542 174.700 0.046 0.000 1.039 172 T CA 1.489 63.616 62.100 0.044 0.000 1.142 172 T CB -0.359 68.527 68.868 0.030 0.000 0.866 172 T HN 0.377 nan 8.240 nan 0.000 0.444 173 A N 0.989 123.761 122.820 -0.080 0.000 1.865 173 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 173 A C 2.050 179.704 177.584 0.117 0.000 1.191 173 A CA 1.439 53.442 52.037 -0.057 0.000 0.623 173 A CB -1.127 17.767 19.000 -0.176 0.000 0.826 173 A HN 0.587 nan 8.150 nan 0.000 0.444 174 F N -0.323 119.679 119.950 0.087 0.000 2.134 174 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 174 F C 2.459 178.334 175.800 0.126 0.000 1.097 174 F CA 0.871 58.927 58.000 0.094 0.000 1.264 174 F CB -0.364 38.684 39.000 0.080 0.000 1.001 174 F HN 0.047 nan 8.300 nan 0.000 0.479 175 V N -0.157 119.958 119.914 0.335 0.000 2.295 175 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 175 V C 2.222 178.513 176.094 0.327 0.000 1.049 175 V CA 2.417 64.899 62.300 0.304 0.000 1.024 175 V CB -0.939 31.087 31.823 0.338 0.000 0.648 175 V HN 0.389 nan 8.190 nan 0.000 0.447 176 T N 0.011 114.775 114.554 0.350 0.000 2.737 176 T HA -0.108 4.241 4.350 -0.001 0.000 0.265 176 T C 1.939 176.883 174.700 0.407 0.000 1.038 176 T CA 1.336 63.688 62.100 0.420 0.000 1.144 176 T CB -0.279 68.755 68.868 0.277 0.000 0.866 176 T HN 0.241 nan 8.240 nan 0.000 0.434 177 L N 0.715 122.131 121.223 0.321 0.000 2.012 177 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 177 L C 2.739 179.773 176.870 0.272 0.000 1.073 177 L CA 1.937 56.977 54.840 0.332 0.000 0.748 177 L CB -0.325 41.893 42.059 0.266 0.000 0.891 177 L HN 0.287 nan 8.230 nan 0.000 0.431 178 E N 0.278 120.606 120.200 0.212 0.000 2.072 178 E HA -0.166 4.183 4.350 -0.001 0.000 0.190 178 E C 2.039 178.698 176.600 0.099 0.000 0.982 178 E CA 1.169 57.642 56.400 0.122 0.000 0.803 178 E CB -0.186 29.564 29.700 0.084 0.000 0.755 178 E HN 0.482 nan 8.360 nan 0.000 0.453 179 I N 0.198 120.857 120.570 0.148 0.000 2.179 179 I HA -0.182 3.988 4.170 -0.001 0.000 0.242 179 I C 2.362 178.578 176.117 0.165 0.000 1.088 179 I CA 1.238 62.621 61.300 0.139 0.000 1.357 179 I CB -0.649 37.465 38.000 0.189 0.000 1.051 179 I HN 0.290 nan 8.210 nan 0.000 0.409 180 G N 0.845 109.790 108.800 0.243 0.000 2.446 180 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.217 180 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.217 180 G C 1.731 176.444 174.900 -0.311 0.000 1.168 180 G CA 0.770 45.835 45.100 -0.058 0.000 0.771 180 G HN 0.313 nan 8.290 nan 0.000 0.551 181 K N -0.297 120.026 120.400 -0.129 0.000 2.063 181 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 181 K C 2.766 179.276 176.600 -0.150 0.000 1.048 181 K CA 1.353 57.549 56.287 -0.152 0.000 0.928 181 K CB -0.089 32.389 32.500 -0.036 0.000 0.713 181 K HN 0.178 nan 8.250 nan 0.000 0.442 182 Q N 0.538 120.298 119.800 -0.065 0.000 2.167 182 Q HA -0.056 4.283 4.340 -0.001 0.000 0.202 182 Q C 2.199 178.160 176.000 -0.065 0.000 0.970 182 Q CA 1.089 56.885 55.803 -0.013 0.000 0.855 182 Q CB -0.121 28.659 28.738 0.070 0.000 0.911 182 Q HN 0.365 nan 8.270 nan 0.000 0.438 183 L N -0.175 120.984 121.223 -0.107 0.000 2.056 183 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 183 L C 2.344 179.046 176.870 -0.280 0.000 1.078 183 L CA 0.792 55.524 54.840 -0.179 0.000 0.749 183 L CB -0.432 41.576 42.059 -0.086 0.000 0.901 183 L HN 0.142 nan 8.230 nan 0.000 0.433 184 I N 0.072 120.396 120.570 -0.409 0.000 2.163 184 I HA -0.344 3.825 4.170 -0.001 0.000 0.243 184 I C 2.694 178.614 176.117 -0.329 0.000 1.085 184 I CA 1.463 62.436 61.300 -0.544 0.000 1.347 184 I CB -0.289 37.178 38.000 -0.888 0.000 1.044 184 I HN 0.218 nan 8.210 nan 0.000 0.408 185 K N 1.347 121.596 120.400 -0.251 0.000 2.063 185 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 185 K C 1.920 178.429 176.600 -0.153 0.000 1.048 185 K CA 1.742 57.934 56.287 -0.160 0.000 0.928 185 K CB -0.162 32.276 32.500 -0.104 0.000 0.713 185 K HN 0.320 nan 8.250 nan 0.000 0.442 186 A N 0.491 123.181 122.820 -0.216 0.000 2.238 186 A HA -0.015 4.305 4.320 -0.001 0.000 0.208 186 A C -0.124 177.325 177.584 -0.225 0.000 1.177 186 A CA 0.441 52.309 52.037 -0.280 0.000 0.804 186 A CB -0.118 18.477 19.000 -0.676 0.000 0.823 186 A HN 0.507 nan 8.150 nan 0.000 0.482 187 Q N -1.078 118.616 119.800 -0.177 0.000 2.453 187 Q HA -0.206 4.134 4.340 -0.001 0.000 0.294 187 Q C -0.729 175.204 176.000 -0.111 0.000 1.295 187 Q CA 1.291 57.026 55.803 -0.113 0.000 0.853 187 Q CB -1.776 26.921 28.738 -0.068 0.000 1.193 187 Q HN 0.765 nan 8.270 nan 0.000 0.461 188 K N -0.612 119.696 120.400 -0.154 0.000 2.385 188 K HA 0.765 5.084 4.320 -0.001 0.000 0.248 188 K C 0.311 176.874 176.600 -0.062 0.000 0.955 188 K CA -0.117 56.098 56.287 -0.121 0.000 0.816 188 K CB 1.935 34.316 32.500 -0.200 0.000 1.250 188 K HN 0.174 nan 8.250 nan 0.000 0.434 189 G N -0.091 108.702 108.800 -0.010 0.000 2.932 189 G HA2 0.868 4.827 3.960 -0.001 0.000 0.283 189 G HA3 0.868 4.827 3.960 -0.001 0.000 0.283 189 G C -1.492 173.431 174.900 0.039 0.000 1.336 189 G CA -0.721 44.407 45.100 0.047 0.000 1.056 189 G HN 0.643 nan 8.290 nan 0.000 0.522 190 A N -1.822 121.043 122.820 0.075 0.000 2.597 190 A HA 0.805 5.124 4.320 -0.001 0.000 0.292 190 A C -0.698 176.878 177.584 -0.013 0.000 1.057 190 A CA 0.059 52.083 52.037 -0.022 0.000 0.674 190 A CB 0.843 19.746 19.000 -0.162 0.000 1.278 190 A HN 2.168 nan 8.150 nan 0.000 0.416 191 A N 0.660 123.415 122.820 -0.107 0.000 2.274 191 A HA 0.739 5.058 4.320 -0.001 0.000 0.309 191 A C -0.982 176.455 177.584 -0.246 0.000 1.226 191 A CA -0.150 51.832 52.037 -0.093 0.000 0.853 191 A CB -0.278 18.690 19.000 -0.054 0.000 1.146 191 A HN 0.786 nan 8.150 nan 0.000 0.518 192 F N 1.543 121.277 119.950 -0.361 0.000 2.422 192 F HA 0.622 5.150 4.527 0.001 0.000 0.333 192 F C -0.068 175.635 175.800 -0.161 0.000 1.095 192 F CA -0.674 57.117 58.000 -0.349 0.000 1.038 192 F CB 1.994 40.489 39.000 -0.842 0.000 1.156 192 F HN 0.436 nan 8.300 nan 0.000 0.483 193 L N 2.192 123.469 121.223 0.091 0.000 2.438 193 L HA 0.591 4.930 4.340 -0.001 0.000 0.270 193 L C -0.929 176.003 176.870 0.102 0.000 0.972 193 L CA -0.030 54.856 54.840 0.076 0.000 0.831 193 L CB 1.885 43.950 42.059 0.009 0.000 1.273 193 L HN 0.448 nan 8.230 nan 0.000 0.405 194 S N 5.533 121.298 115.700 0.108 0.000 2.454 194 S HA 0.668 5.137 4.470 -0.001 0.000 0.306 194 S C -0.510 174.111 174.600 0.034 0.000 1.100 194 S CA -0.539 57.710 58.200 0.083 0.000 1.087 194 S CB 1.120 64.380 63.200 0.100 0.000 1.019 194 S HN 0.428 nan 8.310 nan 0.000 0.480 195 I N 4.273 124.849 120.570 0.010 0.000 2.304 195 I HA 0.263 4.432 4.170 -0.001 0.000 0.291 195 I C 1.298 177.398 176.117 -0.028 0.000 1.018 195 I CA -0.143 61.149 61.300 -0.013 0.000 1.260 195 I CB 0.238 38.224 38.000 -0.024 0.000 1.390 195 I HN 0.753 nan 8.210 nan 0.000 0.475 196 T N 2.219 116.746 114.554 -0.044 0.000 1.938 196 T HA 0.487 4.836 4.350 -0.001 0.000 0.190 196 T C 0.370 174.975 174.700 -0.158 0.000 0.738 196 T CA -0.237 61.807 62.100 -0.093 0.000 1.390 196 T CB 1.485 70.300 68.868 -0.087 0.000 3.294 196 T HN 0.548 nan 8.240 nan 0.000 0.416 197 T N -0.778 113.632 114.554 -0.240 0.000 2.830 197 T HA 0.411 4.760 4.350 -0.001 0.000 0.322 197 T C 0.830 175.357 174.700 -0.288 0.000 1.501 197 T CA -0.241 61.638 62.100 -0.368 0.000 1.036 197 T CB 1.101 69.437 68.868 -0.886 0.000 1.379 197 T HN 0.738 nan 8.240 nan 0.000 0.493 198 I N 1.295 121.755 120.570 -0.184 0.000 2.493 198 I HA 0.040 4.209 4.170 -0.001 0.000 0.254 198 I C 1.734 177.839 176.117 -0.021 0.000 1.160 198 I CA 1.225 62.487 61.300 -0.062 0.000 1.445 198 I CB -0.625 37.379 38.000 0.007 0.000 1.086 198 I HN 0.741 nan 8.210 nan 0.000 0.433 199 Y N 0.935 121.245 120.300 0.016 0.000 2.529 199 Y HA 0.557 5.106 4.550 -0.001 0.000 0.290 199 Y C 2.327 178.232 175.900 0.008 0.000 1.177 199 Y CA -0.215 57.892 58.100 0.012 0.000 1.305 199 Y CB -1.052 37.417 38.460 0.015 0.000 1.047 199 Y HN 0.082 nan 8.280 nan 0.000 0.522 200 A N 1.085 123.833 122.820 -0.118 0.000 1.933 200 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 200 A C 2.235 179.831 177.584 0.021 0.000 1.175 200 A CA 1.921 53.933 52.037 -0.042 0.000 0.628 200 A CB -0.624 18.312 19.000 -0.105 0.000 0.814 200 A HN 0.595 nan 8.150 nan 0.000 0.444 201 E N -1.097 119.112 120.200 0.015 0.000 2.230 201 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 201 E C 1.932 178.556 176.600 0.040 0.000 0.987 201 E CA 1.266 57.680 56.400 0.022 0.000 0.841 201 E CB 0.118 29.826 29.700 0.013 0.000 0.783 201 E HN 0.785 nan 8.360 nan 0.000 0.481 202 T N -3.055 111.537 114.554 0.064 0.000 3.023 202 T HA 0.364 4.713 4.350 -0.001 0.000 0.249 202 T C 0.969 175.711 174.700 0.070 0.000 1.050 202 T CA 0.285 62.423 62.100 0.064 0.000 1.088 202 T CB 0.628 69.540 68.868 0.072 0.000 0.946 202 T HN 0.263 nan 8.240 nan 0.000 0.480 203 G N 0.316 109.180 108.800 0.107 0.000 2.781 203 G HA2 0.216 4.175 3.960 -0.001 0.000 0.683 203 G HA3 0.216 4.175 3.960 -0.001 0.000 0.683 203 G C -0.489 174.457 174.900 0.077 0.000 1.390 203 G CA -0.285 44.871 45.100 0.095 0.000 0.850 203 G HN 1.284 nan 8.290 nan 0.000 0.557 204 S N -0.885 114.807 115.700 -0.014 0.000 2.583 204 S HA 0.690 5.159 4.470 -0.001 0.000 0.294 204 S C 0.465 174.970 174.600 -0.159 0.000 1.121 204 S CA 0.750 58.896 58.200 -0.089 0.000 0.910 204 S CB 0.707 63.798 63.200 -0.182 0.000 1.102 204 S HN 2.423 nan 8.310 nan 0.000 0.451 205 G N 1.942 110.643 108.800 -0.165 0.000 2.630 205 G HA2 0.422 4.381 3.960 -0.001 0.000 0.236 205 G HA3 0.422 4.381 3.960 -0.001 0.000 0.236 205 G C 0.271 175.009 174.900 -0.270 0.000 1.248 205 G CA 0.453 45.327 45.100 -0.377 0.000 0.844 205 G HN 1.281 nan 8.290 nan 0.000 0.588 206 F N -2.001 117.875 119.950 -0.123 0.000 2.666 206 F HA -0.288 4.238 4.527 -0.001 0.000 0.458 206 F C 1.502 177.198 175.800 -0.174 0.000 0.561 206 F CA 1.337 59.262 58.000 -0.125 0.000 1.129 206 F CB -1.524 37.421 39.000 -0.092 0.000 1.751 206 F HN 0.715 nan 8.300 nan 0.000 0.275 207 V N -3.455 116.367 119.914 -0.153 0.000 2.841 207 V HA 0.409 4.528 4.120 -0.001 0.000 0.363 207 V C 0.804 176.734 176.094 -0.273 0.000 1.330 207 V CA -0.045 62.105 62.300 -0.250 0.000 1.207 207 V CB -0.115 31.412 31.823 -0.494 0.000 1.318 207 V HN 0.085 nan 8.190 nan 0.000 0.603 208 V N 0.667 120.396 119.914 -0.308 0.000 2.295 208 V HA -0.061 4.058 4.120 -0.001 0.000 0.246 208 V C 0.298 176.126 176.094 -0.444 0.000 1.049 208 V CA 2.677 64.774 62.300 -0.338 0.000 1.024 208 V CB -1.397 30.218 31.823 -0.347 0.000 0.648 208 V HN 0.533 nan 8.190 nan 0.000 0.447 209 P HA -0.179 nan 4.420 nan 0.000 0.215 209 P C 2.156 179.322 177.300 -0.223 0.000 1.157 209 P CA 2.232 64.861 63.100 -0.784 0.000 0.874 209 P CB -0.128 31.063 31.700 -0.848 0.000 0.790 210 S N -0.944 114.668 115.700 -0.148 0.000 2.356 210 S HA -0.177 4.293 4.470 -0.001 0.000 0.223 210 S C 2.001 176.700 174.600 0.164 0.000 1.032 210 S CA 1.487 59.705 58.200 0.030 0.000 1.005 210 S CB -1.139 62.127 63.200 0.110 0.000 0.867 210 S HN 0.077 nan 8.310 nan 0.000 0.449 211 A N 0.906 123.860 122.820 0.223 0.000 1.883 211 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 211 A C 2.426 180.093 177.584 0.139 0.000 1.186 211 A CA 2.349 54.557 52.037 0.286 0.000 0.624 211 A CB -1.267 17.859 19.000 0.210 0.000 0.822 211 A HN 0.608 nan 8.150 nan 0.000 0.444 212 S N 0.056 115.820 115.700 0.106 0.000 2.348 212 S HA -0.051 4.418 4.470 -0.001 0.000 0.221 212 S C 2.337 176.994 174.600 0.096 0.000 1.033 212 S CA 1.316 59.593 58.200 0.128 0.000 1.010 212 S CB -0.622 62.721 63.200 0.239 0.000 0.891 212 S HN 0.835 nan 8.310 nan 0.000 0.442 213 A N 2.030 124.900 122.820 0.083 0.000 1.902 213 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 213 A C 2.084 179.676 177.584 0.014 0.000 1.181 213 A CA 1.228 53.292 52.037 0.046 0.000 0.623 213 A CB -0.350 18.668 19.000 0.031 0.000 0.818 213 A HN 0.245 nan 8.150 nan 0.000 0.443 214 K N -0.117 120.290 120.400 0.012 0.000 2.097 214 K HA -0.017 4.303 4.320 -0.001 0.000 0.205 214 K C 2.246 178.833 176.600 -0.021 0.000 1.050 214 K CA 1.199 57.470 56.287 -0.025 0.000 0.938 214 K CB -0.649 31.803 32.500 -0.079 0.000 0.718 214 K HN 0.454 nan 8.250 nan 0.000 0.442 215 A N 1.143 123.966 122.820 0.005 0.000 1.902 215 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 215 A C 2.474 180.053 177.584 -0.008 0.000 1.181 215 A CA 2.024 54.064 52.037 0.004 0.000 0.623 215 A CB -1.053 17.964 19.000 0.029 0.000 0.818 215 A HN 0.377 nan 8.150 nan 0.000 0.443 216 G N -0.580 108.217 108.800 -0.004 0.000 2.418 216 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.217 216 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.217 216 G C 1.501 176.376 174.900 -0.042 0.000 1.158 216 G CA 1.209 46.295 45.100 -0.023 0.000 0.771 216 G HN 0.316 nan 8.290 nan 0.000 0.545 217 V N 0.765 120.659 119.914 -0.033 0.000 2.343 217 V HA -0.183 3.936 4.120 -0.001 0.000 0.247 217 V C 2.720 178.795 176.094 -0.031 0.000 1.051 217 V CA 2.193 64.474 62.300 -0.032 0.000 1.036 217 V CB -0.424 31.388 31.823 -0.017 0.000 0.654 217 V HN 0.489 nan 8.190 nan 0.000 0.451 218 E N 0.324 120.506 120.200 -0.029 0.000 2.051 218 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 218 E C 2.359 178.929 176.600 -0.050 0.000 0.991 218 E CA 1.320 57.703 56.400 -0.028 0.000 0.799 218 E CB -0.342 29.344 29.700 -0.023 0.000 0.748 218 E HN 0.595 nan 8.360 nan 0.000 0.449 219 A N 1.626 124.410 122.820 -0.060 0.000 1.933 219 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 219 A C 2.144 179.648 177.584 -0.134 0.000 1.175 219 A CA 1.405 53.392 52.037 -0.083 0.000 0.628 219 A CB -0.525 18.433 19.000 -0.070 0.000 0.814 219 A HN 0.230 nan 8.150 nan 0.000 0.444 220 M N -0.436 119.076 119.600 -0.145 0.000 2.080 220 M HA -0.167 4.312 4.480 -0.001 0.000 0.260 220 M C 2.260 178.366 176.300 -0.323 0.000 1.068 220 M CA 2.163 57.325 55.300 -0.230 0.000 1.109 220 M CB -0.205 32.285 32.600 -0.184 0.000 1.342 220 M HN 0.405 nan 8.290 nan 0.000 0.405 221 S N 0.627 116.212 115.700 -0.192 0.000 2.359 221 S HA -0.154 4.316 4.470 -0.001 0.000 0.224 221 S C 1.700 176.187 174.600 -0.189 0.000 1.035 221 S CA 1.497 59.612 58.200 -0.143 0.000 1.018 221 S CB -0.235 63.000 63.200 0.059 0.000 0.876 221 S HN 0.487 nan 8.310 nan 0.000 0.448 222 K N 0.926 121.241 120.400 -0.141 0.000 2.097 222 K HA 0.026 4.346 4.320 -0.001 0.000 0.205 222 K C 2.404 178.887 176.600 -0.195 0.000 1.050 222 K CA 1.321 57.532 56.287 -0.126 0.000 0.938 222 K CB -0.226 32.221 32.500 -0.087 0.000 0.718 222 K HN 0.184 nan 8.250 nan 0.000 0.442 223 S N 1.500 117.044 115.700 -0.261 0.000 2.368 223 S HA -0.043 4.426 4.470 -0.001 0.000 0.224 223 S C 1.895 176.236 174.600 -0.432 0.000 1.029 223 S CA 1.016 59.035 58.200 -0.301 0.000 0.988 223 S CB -0.113 62.905 63.200 -0.304 0.000 0.838 223 S HN 0.196 nan 8.310 nan 0.000 0.462 224 L N 0.897 121.709 121.223 -0.686 0.000 2.418 224 L HA 0.136 4.475 4.340 -0.001 0.000 0.218 224 L C 2.617 179.131 176.870 -0.593 0.000 1.125 224 L CA 0.512 54.754 54.840 -0.997 0.000 0.835 224 L CB -0.584 40.369 42.059 -1.844 0.000 0.953 224 L HN 0.283 nan 8.230 nan 0.000 0.454 225 A N 0.648 123.265 122.820 -0.339 0.000 1.908 225 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 225 A C 2.528 180.108 177.584 -0.008 0.000 1.181 225 A CA 1.957 54.014 52.037 0.032 0.000 0.627 225 A CB -0.506 18.513 19.000 0.032 0.000 0.818 225 A HN 0.385 nan 8.150 nan 0.000 0.445 226 A N -0.862 121.899 122.820 -0.098 0.000 1.874 226 A HA -0.078 4.242 4.320 -0.001 0.000 0.214 226 A C 2.060 179.613 177.584 -0.053 0.000 1.189 226 A CA 1.560 53.552 52.037 -0.074 0.000 0.615 226 A CB -0.455 18.487 19.000 -0.096 0.000 0.830 226 A HN 0.610 nan 8.150 nan 0.000 0.443 227 E N -1.881 118.251 120.200 -0.114 0.000 2.107 227 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 227 E C 0.944 177.671 176.600 0.212 0.000 0.982 227 E CA 0.898 57.269 56.400 -0.049 0.000 0.809 227 E CB -0.039 29.523 29.700 -0.229 0.000 0.756 227 E HN 0.758 nan 8.360 nan 0.000 0.459 228 W N -0.211 121.083 121.300 -0.011 0.000 3.127 228 W HA 0.382 5.041 4.660 -0.002 0.000 0.344 228 W C 1.645 178.238 176.519 0.123 0.000 1.151 228 W CA -0.026 57.396 57.345 0.129 0.000 1.765 228 W CB -0.174 29.433 29.460 0.245 0.000 1.085 228 W HN 0.101 nan 8.180 nan 0.000 0.596 229 G N 1.773 110.719 108.800 0.243 0.000 2.440 229 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.218 229 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.218 229 G C 1.615 176.564 174.900 0.081 0.000 1.154 229 G CA 1.428 46.621 45.100 0.155 0.000 0.767 229 G HN 0.397 nan 8.290 nan 0.000 0.552 230 K N -0.563 119.820 120.400 -0.027 0.000 2.360 230 K HA -0.080 4.240 4.320 -0.001 0.000 0.201 230 K C 1.350 177.839 176.600 -0.185 0.000 1.046 230 K CA 1.128 57.323 56.287 -0.153 0.000 0.940 230 K CB -0.380 31.950 32.500 -0.283 0.000 0.748 230 K HN 0.509 nan 8.250 nan 0.000 0.465 231 Y N 0.288 120.617 120.300 0.049 0.000 2.485 231 Y HA 0.227 4.779 4.550 0.004 0.000 0.260 231 Y C 1.165 177.070 175.900 0.010 0.000 1.173 231 Y CA -0.211 57.877 58.100 -0.021 0.000 1.252 231 Y CB 1.187 39.558 38.460 -0.149 0.000 1.123 231 Y HN 0.345 nan 8.280 nan 0.000 0.524 232 G N 0.895 109.800 108.800 0.174 0.000 2.136 232 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.242 232 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.242 232 G C -0.115 174.887 174.900 0.169 0.000 0.989 232 G CA -0.157 45.025 45.100 0.137 0.000 0.682 232 G HN 0.263 nan 8.290 nan 0.000 0.522 233 M N 0.400 120.155 119.600 0.258 0.000 2.268 233 M HA 0.536 5.015 4.480 -0.001 0.000 0.344 233 M C 0.581 177.066 176.300 0.309 0.000 1.106 233 M CA -0.680 54.811 55.300 0.317 0.000 1.010 233 M CB 1.598 34.491 32.600 0.489 0.000 1.649 233 M HN 0.407 nan 8.290 nan 0.000 0.443 234 R N 1.587 122.189 120.500 0.169 0.000 2.803 234 R HA 0.831 5.170 4.340 -0.001 0.000 0.276 234 R C -1.802 174.505 176.300 0.013 0.000 0.978 234 R CA -0.710 55.495 56.100 0.175 0.000 0.939 234 R CB 1.608 31.966 30.300 0.095 0.000 1.179 234 R HN 0.424 nan 8.270 nan 0.000 0.472 235 F N 0.780 120.790 119.950 0.099 0.000 2.536 235 F HA 0.487 5.014 4.527 -0.001 0.000 0.322 235 F C -0.363 175.463 175.800 0.044 0.000 1.144 235 F CA -0.626 57.430 58.000 0.093 0.000 0.924 235 F CB 2.195 41.193 39.000 -0.003 0.000 1.181 235 F HN 0.498 nan 8.300 nan 0.000 0.438 236 N N 1.396 120.202 118.700 0.176 0.000 2.509 236 N HA 0.745 5.484 4.740 -0.001 0.000 0.280 236 N C -1.704 173.863 175.510 0.096 0.000 1.306 236 N CA -0.619 52.494 53.050 0.104 0.000 0.782 236 N CB 2.875 41.391 38.487 0.048 0.000 1.493 236 N HN 0.212 nan 8.380 nan 0.000 0.498 237 V N 1.267 121.220 119.914 0.064 0.000 2.760 237 V HA 0.523 4.642 4.120 -0.001 0.000 0.309 237 V C -0.423 175.693 176.094 0.037 0.000 1.077 237 V CA -0.661 61.669 62.300 0.049 0.000 0.910 237 V CB 2.198 34.044 31.823 0.037 0.000 1.008 237 V HN 0.495 nan 8.190 nan 0.000 0.424 238 I N 3.494 124.079 120.570 0.025 0.000 2.377 238 I HA 0.439 4.609 4.170 -0.001 0.000 0.293 238 I C -0.137 175.995 176.117 0.025 0.000 0.987 238 I CA -0.411 60.906 61.300 0.029 0.000 1.185 238 I CB 1.743 39.740 38.000 -0.004 0.000 1.341 238 I HN 0.581 nan 8.210 nan 0.000 0.455 239 Q N 7.434 127.261 119.800 0.045 0.000 2.466 239 Q HA 0.339 4.678 4.340 -0.001 0.000 0.242 239 Q C -2.456 173.585 176.000 0.069 0.000 1.046 239 Q CA -1.833 53.981 55.803 0.018 0.000 0.841 239 Q CB 1.184 29.922 28.738 -0.001 0.000 1.193 239 Q HN 0.287 nan 8.270 nan 0.000 0.508 240 P HA 0.103 nan 4.420 nan 0.000 0.279 240 P C 0.033 177.373 177.300 0.066 0.000 1.239 240 P CA -0.084 63.111 63.100 0.158 0.000 0.789 240 P CB 1.158 32.954 31.700 0.161 0.000 0.933 241 G N 3.060 111.886 108.800 0.043 0.000 2.510 241 G HA2 0.410 4.369 3.960 -0.001 0.000 0.280 241 G HA3 0.410 4.369 3.960 -0.001 0.000 0.280 241 G C -2.337 172.583 174.900 0.032 0.000 1.386 241 G CA -1.369 43.738 45.100 0.011 0.000 1.047 241 G HN 0.361 nan 8.290 nan 0.000 0.527 242 P HA 0.240 nan 4.420 nan 0.000 0.271 242 P C -0.726 176.595 177.300 0.035 0.000 1.233 242 P CA 0.334 63.461 63.100 0.044 0.000 0.764 242 P CB 0.824 32.552 31.700 0.047 0.000 0.825 243 I N 2.992 123.601 120.570 0.065 0.000 2.377 243 I HA 0.254 4.424 4.170 -0.001 0.000 0.293 243 I C 1.056 177.210 176.117 0.061 0.000 0.987 243 I CA -1.070 60.278 61.300 0.080 0.000 1.185 243 I CB 1.654 39.733 38.000 0.131 0.000 1.341 243 I HN 0.187 nan 8.210 nan 0.000 0.455 244 K N 4.888 125.320 120.400 0.054 0.000 2.366 244 K HA 0.139 4.459 4.320 -0.001 0.000 0.279 244 K C -0.651 175.974 176.600 0.041 0.000 1.098 244 K CA 0.685 56.999 56.287 0.044 0.000 1.087 244 K CB 0.116 32.639 32.500 0.039 0.000 0.901 244 K HN 0.673 nan 8.250 nan 0.000 0.463 253 D N 0.412 120.778 120.400 -0.057 0.000 2.097 253 D HA 0.316 4.955 4.640 -0.001 0.000 0.195 253 D C 0.821 177.121 176.300 -0.000 0.000 0.989 253 D CA 3.670 57.660 54.000 -0.017 0.000 0.827 253 D CB -1.803 38.997 40.800 -0.000 0.000 0.966 253 D HN 1.825 nan 8.370 nan 0.000 0.456 254 P HA -0.332 nan 4.420 nan 0.000 0.283 254 P C 1.910 179.218 177.300 0.012 0.000 0.832 254 P CA 4.472 67.571 63.100 -0.002 0.000 0.963 254 P CB -1.692 30.002 31.700 -0.010 0.000 0.930 255 T N -2.560 112.007 114.554 0.021 0.000 2.915 255 T HA 0.359 4.708 4.350 -0.001 0.000 0.269 255 T C 2.507 177.229 174.700 0.036 0.000 1.071 255 T CA 3.307 65.424 62.100 0.027 0.000 1.132 255 T CB -0.811 68.075 68.868 0.031 0.000 0.878 255 T HN 2.142 nan 8.240 nan 0.000 0.479 256 G N 0.120 108.951 108.800 0.052 0.000 2.176 256 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.253 256 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.253 256 G C 1.263 176.206 174.900 0.072 0.000 0.979 256 G CA 1.244 46.381 45.100 0.061 0.000 0.641 256 G HN 1.181 nan 8.290 nan 0.000 0.530 257 T N -2.266 112.336 114.554 0.081 0.000 2.951 257 T HA 0.150 4.499 4.350 -0.001 0.000 0.268 257 T C 1.905 176.655 174.700 0.083 0.000 1.073 257 T CA 1.389 63.529 62.100 0.066 0.000 1.134 257 T CB -0.160 68.741 68.868 0.056 0.000 0.884 257 T HN 0.393 nan 8.240 nan 0.000 0.479 258 F N 2.063 122.007 119.950 -0.010 0.000 2.146 258 F HA 0.080 4.606 4.527 -0.002 0.000 0.298 258 F C 2.537 178.331 175.800 -0.010 0.000 1.096 258 F CA 1.379 59.371 58.000 -0.013 0.000 1.275 258 F CB -0.157 38.833 39.000 -0.017 0.000 1.008 258 F HN 0.158 nan 8.300 nan 0.000 0.480 259 E N 0.162 120.457 120.200 0.159 0.000 2.077 259 E HA -0.263 4.086 4.350 -0.001 0.000 0.193 259 E C 2.327 178.922 176.600 -0.007 0.000 0.989 259 E CA 1.002 57.445 56.400 0.072 0.000 0.800 259 E CB -0.151 29.597 29.700 0.079 0.000 0.746 259 E HN 0.192 nan 8.360 nan 0.000 0.452 260 K N 0.647 121.041 120.400 -0.009 0.000 2.103 260 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 260 K C 1.886 178.444 176.600 -0.071 0.000 1.048 260 K CA 1.448 57.719 56.287 -0.027 0.000 0.930 260 K CB 0.022 32.514 32.500 -0.013 0.000 0.716 260 K HN 0.009 nan 8.250 nan 0.000 0.444 261 E N 0.205 120.324 120.200 -0.136 0.000 2.152 261 E HA -0.007 4.343 4.350 -0.001 0.000 0.192 261 E C 1.973 178.446 176.600 -0.212 0.000 0.983 261 E CA 0.921 57.203 56.400 -0.198 0.000 0.818 261 E CB 0.018 29.532 29.700 -0.310 0.000 0.758 261 E HN 0.256 nan 8.360 nan 0.000 0.467 262 M N -0.524 118.939 119.600 -0.229 0.000 2.159 262 M HA -0.112 4.367 4.480 -0.001 0.000 0.263 262 M C 1.893 178.141 176.300 -0.086 0.000 1.063 262 M CA 1.194 56.399 55.300 -0.158 0.000 1.110 262 M CB -0.181 32.363 32.600 -0.094 0.000 1.374 262 M HN 0.132 nan 8.290 nan 0.000 0.411 263 I N -0.199 120.333 120.570 -0.063 0.000 2.493 263 I HA -0.156 4.014 4.170 -0.001 0.000 0.254 263 I C 2.393 178.489 176.117 -0.035 0.000 1.160 263 I CA 0.955 62.232 61.300 -0.038 0.000 1.445 263 I CB -0.561 37.428 38.000 -0.019 0.000 1.086 263 I HN 0.339 nan 8.210 nan 0.000 0.433 264 G N 0.099 108.871 108.800 -0.046 0.000 2.509 264 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 264 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 264 G C 1.700 176.581 174.900 -0.031 0.000 1.124 264 G CA 0.283 45.363 45.100 -0.034 0.000 0.776 264 G HN 0.230 nan 8.290 nan 0.000 0.547 265 R N -0.667 119.806 120.500 -0.044 0.000 2.362 265 R HA 0.382 4.721 4.340 -0.001 0.000 0.227 265 R C 0.001 176.279 176.300 -0.038 0.000 0.905 265 R CA -0.128 55.949 56.100 -0.038 0.000 1.067 265 R CB 0.122 30.394 30.300 -0.047 0.000 1.078 265 R HN 0.249 nan 8.270 nan 0.000 0.516 266 I N 0.973 121.517 120.570 -0.044 0.000 2.354 266 I HA 0.269 4.438 4.170 -0.001 0.000 0.286 266 I C -1.740 174.340 176.117 -0.062 0.000 1.007 266 I CA -2.508 58.753 61.300 -0.065 0.000 1.167 266 I CB 2.081 40.034 38.000 -0.078 0.000 1.320 266 I HN -0.142 nan 8.210 nan 0.000 0.458 267 P HA -0.168 nan 4.420 nan 0.000 0.216 267 P C 1.299 178.540 177.300 -0.100 0.000 1.154 267 P CA 1.499 64.560 63.100 -0.064 0.000 0.865 267 P CB 0.152 31.797 31.700 -0.093 0.000 0.789 268 C N -2.452 116.677 119.300 -0.285 0.000 2.491 268 C HA 0.267 4.727 4.460 -0.001 0.000 0.277 268 C C 1.836 176.828 174.990 0.002 0.000 1.455 268 C CA 0.795 59.551 59.018 -0.437 0.000 1.758 268 C CB -1.896 25.461 27.740 -0.638 0.000 1.745 268 C HN 0.476 nan 8.230 nan 0.000 0.558 269 G N 1.574 110.377 108.800 0.005 0.000 2.176 269 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.252 269 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.252 269 G C -0.011 174.911 174.900 0.036 0.000 1.024 269 G CA 0.618 45.749 45.100 0.052 0.000 0.755 269 G HN 0.821 nan 8.290 nan 0.000 0.507 270 R N -1.933 118.565 120.500 -0.003 0.000 2.728 270 R HA 0.720 5.059 4.340 -0.001 0.000 0.274 270 R C -0.345 175.932 176.300 -0.038 0.000 1.030 270 R CA -1.359 54.738 56.100 -0.004 0.000 0.876 270 R CB 0.717 31.028 30.300 0.019 0.000 1.259 270 R HN 0.137 nan 8.270 nan 0.000 0.468 271 L N 0.838 122.048 121.223 -0.022 0.000 2.466 271 L HA 0.458 4.798 4.340 -0.001 0.000 0.257 271 L C 1.123 177.965 176.870 -0.046 0.000 1.189 271 L CA -0.205 54.617 54.840 -0.032 0.000 0.813 271 L CB 0.600 42.661 42.059 0.004 0.000 1.118 271 L HN 0.904 nan 8.230 nan 0.000 0.471 272 G N -0.156 108.602 108.800 -0.070 0.000 2.562 272 G HA2 0.478 4.437 3.960 -0.001 0.000 0.275 272 G HA3 0.478 4.437 3.960 -0.001 0.000 0.275 272 G C -0.305 174.644 174.900 0.082 0.000 1.196 272 G CA -0.198 44.869 45.100 -0.056 0.000 0.908 272 G HN 0.657 nan 8.290 nan 0.000 0.524 273 T N -2.749 111.905 114.554 0.168 0.000 2.932 273 T HA 0.392 4.741 4.350 -0.001 0.000 0.289 273 T C 1.233 176.032 174.700 0.165 0.000 1.039 273 T CA -0.518 61.666 62.100 0.139 0.000 1.024 273 T CB 1.644 70.573 68.868 0.102 0.000 1.090 273 T HN 0.190 nan 8.240 nan 0.000 0.496 274 V N 1.453 121.422 119.914 0.093 0.000 2.332 274 V HA -0.134 3.985 4.120 -0.001 0.000 0.248 274 V C 2.627 178.734 176.094 0.022 0.000 1.055 274 V CA 2.041 64.372 62.300 0.050 0.000 1.038 274 V CB -1.047 30.791 31.823 0.024 0.000 0.651 274 V HN 0.906 nan 8.190 nan 0.000 0.450 275 E N 0.087 120.308 120.200 0.035 0.000 2.110 275 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 275 E C 2.220 178.832 176.600 0.020 0.000 0.988 275 E CA 1.269 57.681 56.400 0.020 0.000 0.804 275 E CB -0.224 29.494 29.700 0.029 0.000 0.745 275 E HN 0.673 nan 8.360 nan 0.000 0.458 276 E N 0.062 120.308 120.200 0.077 0.000 2.072 276 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 276 E C 2.077 178.592 176.600 -0.141 0.000 0.985 276 E CA 0.749 57.215 56.400 0.110 0.000 0.801 276 E CB -0.122 29.795 29.700 0.362 0.000 0.750 276 E HN 0.135 nan 8.360 nan 0.000 0.452 277 L N 0.968 122.013 121.223 -0.298 0.000 2.046 277 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 277 L C 2.238 178.896 176.870 -0.354 0.000 1.077 277 L CA 1.929 56.336 54.840 -0.722 0.000 0.747 277 L CB -0.378 41.424 42.059 -0.427 0.000 0.896 277 L HN 0.038 nan 8.230 nan 0.000 0.432 278 A N -0.356 122.359 122.820 -0.175 0.000 1.902 278 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 278 A C 2.128 179.667 177.584 -0.075 0.000 1.181 278 A CA 1.879 53.849 52.037 -0.111 0.000 0.623 278 A CB -0.840 18.117 19.000 -0.072 0.000 0.818 278 A HN 0.611 nan 8.150 nan 0.000 0.443 279 N N -0.218 118.450 118.700 -0.054 0.000 2.069 279 N HA -0.154 4.585 4.740 -0.001 0.000 0.191 279 N C 1.648 177.180 175.510 0.036 0.000 1.031 279 N CA 1.605 54.659 53.050 0.006 0.000 0.852 279 N CB -0.562 37.932 38.487 0.011 0.000 1.018 279 N HN 0.422 nan 8.380 nan 0.000 0.423 280 L N 1.204 122.396 121.223 -0.051 0.000 2.012 280 L HA -0.071 4.269 4.340 -0.001 0.000 0.210 280 L C 2.122 179.029 176.870 0.062 0.000 1.073 280 L CA 1.807 56.650 54.840 0.005 0.000 0.748 280 L CB -1.055 40.898 42.059 -0.178 0.000 0.891 280 L HN 0.136 nan 8.230 nan 0.000 0.431 281 A N -0.413 122.380 122.820 -0.045 0.000 1.883 281 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 281 A C 2.467 180.065 177.584 0.023 0.000 1.186 281 A CA 2.142 54.160 52.037 -0.032 0.000 0.624 281 A CB -1.310 17.638 19.000 -0.087 0.000 0.822 281 A HN 0.607 nan 8.150 nan 0.000 0.444 282 A N -1.096 121.752 122.820 0.047 0.000 1.902 282 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 282 A C 2.043 179.832 177.584 0.342 0.000 1.181 282 A CA 1.727 53.843 52.037 0.133 0.000 0.623 282 A CB -0.762 18.304 19.000 0.110 0.000 0.818 282 A HN 0.779 nan 8.150 nan 0.000 0.443 283 F N 0.763 120.804 119.950 0.152 0.000 2.069 283 F HA -0.168 4.358 4.527 -0.002 0.000 0.298 283 F C 1.826 177.721 175.800 0.158 0.000 1.113 283 F CA 1.841 59.934 58.000 0.156 0.000 1.214 283 F CB -0.532 38.516 39.000 0.080 0.000 0.978 283 F HN 0.137 nan 8.300 nan 0.000 0.474 284 L N -0.728 120.393 121.223 -0.171 0.000 2.201 284 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 284 L C 1.999 178.785 176.870 -0.141 0.000 1.105 284 L CA 0.847 55.515 54.840 -0.286 0.000 0.775 284 L CB -0.701 41.304 42.059 -0.089 0.000 0.913 284 L HN 0.261 nan 8.230 nan 0.000 0.440 285 C N -0.704 118.594 119.300 -0.003 0.000 2.754 285 C HA 0.144 4.603 4.460 -0.001 0.000 0.276 285 C C 1.565 176.676 174.990 0.203 0.000 1.264 285 C CA -0.497 58.561 59.018 0.067 0.000 1.700 285 C CB -1.264 26.507 27.740 0.051 0.000 1.885 285 C HN 0.495 nan 8.230 nan 0.000 0.607 286 S N 0.054 115.844 115.700 0.149 0.000 2.690 286 S HA 0.337 4.807 4.470 -0.001 0.000 0.291 286 S C 0.306 174.864 174.600 -0.070 0.000 1.138 286 S CA -0.277 57.958 58.200 0.058 0.000 1.013 286 S CB 0.983 64.284 63.200 0.169 0.000 1.053 286 S HN 0.231 nan 8.310 nan 0.000 0.539 287 D N 0.201 120.478 120.400 -0.205 0.000 2.310 287 D HA -0.017 4.622 4.640 -0.001 0.000 0.212 287 D C 1.069 177.256 176.300 -0.190 0.000 0.965 287 D CA 1.071 54.941 54.000 -0.217 0.000 0.879 287 D CB -0.388 40.233 40.800 -0.298 0.000 0.921 287 D HN 0.688 nan 8.370 nan 0.000 0.510 288 Y N 0.778 121.063 120.300 -0.025 0.000 2.403 288 Y HA -0.025 4.524 4.550 -0.002 0.000 0.291 288 Y C 2.059 177.981 175.900 0.038 0.000 1.143 288 Y CA 0.838 58.979 58.100 0.068 0.000 1.257 288 Y CB -0.164 38.422 38.460 0.210 0.000 0.984 288 Y HN -0.069 nan 8.280 nan 0.000 0.550 289 A N -0.677 122.127 122.820 -0.026 0.000 2.610 289 A HA 0.199 4.518 4.320 -0.001 0.000 0.286 289 A C 1.822 179.386 177.584 -0.034 0.000 1.306 289 A CA 0.388 52.318 52.037 -0.177 0.000 0.942 289 A CB -0.712 17.903 19.000 -0.642 0.000 1.112 289 A HN 0.309 nan 8.150 nan 0.000 0.527 290 S N -1.934 113.789 115.700 0.039 0.000 2.469 290 S HA -0.152 4.317 4.470 -0.001 0.000 0.238 290 S C 1.072 175.785 174.600 0.189 0.000 0.998 290 S CA 0.871 59.116 58.200 0.075 0.000 0.957 290 S CB -0.429 62.802 63.200 0.052 0.000 0.764 290 S HN 0.701 nan 8.310 nan 0.000 0.514 291 W N 1.721 123.023 121.300 0.002 0.000 3.132 291 W HA 0.532 5.192 4.660 -0.001 0.000 0.364 291 W C -0.507 176.028 176.519 0.026 0.000 1.129 291 W CA -1.332 56.026 57.345 0.022 0.000 1.815 291 W CB 0.137 29.617 29.460 0.033 0.000 1.099 291 W HN 0.106 nan 8.180 nan 0.000 0.605 292 I N 3.161 123.755 120.570 0.040 0.000 2.297 292 I HA 0.159 4.328 4.170 -0.001 0.000 0.291 292 I C -0.223 175.852 176.117 -0.069 0.000 1.033 292 I CA -0.297 60.977 61.300 -0.042 0.000 1.253 292 I CB 0.450 38.436 38.000 -0.024 0.000 1.396 292 I HN -0.173 nan 8.210 nan 0.000 0.476 293 N N 4.359 122.991 118.700 -0.113 0.000 2.425 293 N HA 0.419 5.158 4.740 -0.001 0.000 0.289 293 N C 0.110 175.590 175.510 -0.050 0.000 1.074 293 N CA 0.281 53.297 53.050 -0.057 0.000 0.905 293 N CB 1.989 40.425 38.487 -0.085 0.000 1.586 293 N HN 0.723 nan 8.380 nan 0.000 0.490 294 G N 1.198 110.009 108.800 0.019 0.000 2.143 294 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.248 294 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.248 294 G C 0.140 175.038 174.900 -0.004 0.000 0.991 294 G CA 0.328 45.430 45.100 0.003 0.000 0.689 294 G HN 0.931 nan 8.290 nan 0.000 0.522 295 A N -0.847 121.977 122.820 0.008 0.000 2.293 295 A HA 0.861 5.180 4.320 -0.001 0.000 0.302 295 A C 0.032 177.634 177.584 0.030 0.000 1.119 295 A CA -0.055 51.991 52.037 0.015 0.000 0.823 295 A CB 1.772 20.787 19.000 0.024 0.000 1.097 295 A HN 1.252 nan 8.150 nan 0.000 0.491 296 V N 2.614 122.547 119.914 0.032 0.000 2.447 296 V HA 0.348 4.467 4.120 -0.001 0.000 0.292 296 V C -0.722 175.400 176.094 0.046 0.000 1.021 296 V CA 0.022 62.342 62.300 0.034 0.000 0.850 296 V CB 1.001 32.836 31.823 0.019 0.000 1.005 296 V HN 0.693 nan 8.190 nan 0.000 0.426 297 I N 4.191 124.798 120.570 0.061 0.000 2.355 297 I HA 0.422 4.591 4.170 -0.001 0.000 0.288 297 I C 0.289 176.465 176.117 0.097 0.000 0.999 297 I CA -0.630 60.721 61.300 0.084 0.000 1.163 297 I CB 1.577 39.642 38.000 0.109 0.000 1.316 297 I HN 0.459 nan 8.210 nan 0.000 0.454 298 K N 5.445 125.897 120.400 0.087 0.000 2.368 298 K HA 0.209 4.528 4.320 -0.001 0.000 0.282 298 K C -0.863 175.833 176.600 0.161 0.000 1.035 298 K CA 0.044 56.385 56.287 0.090 0.000 0.973 298 K CB 0.885 33.410 32.500 0.042 0.000 0.957 298 K HN 0.401 nan 8.250 nan 0.000 0.474 299 F N 5.165 125.111 119.950 -0.006 0.000 2.564 299 F HA 0.185 4.711 4.527 -0.002 0.000 0.368 299 F C -0.565 175.225 175.800 -0.017 0.000 1.127 299 F CA -0.726 57.270 58.000 -0.007 0.000 1.170 299 F CB 0.475 39.477 39.000 0.004 0.000 1.397 299 F HN 0.575 nan 8.300 nan 0.000 0.493 300 D N 1.780 122.006 120.400 -0.290 0.000 2.567 300 D HA 0.157 4.796 4.640 -0.001 0.000 0.268 300 D C 1.292 177.439 176.300 -0.256 0.000 1.448 300 D CA 0.377 54.235 54.000 -0.236 0.000 0.811 300 D CB -0.152 40.594 40.800 -0.090 0.000 1.192 300 D HN 0.722 nan 8.370 nan 0.000 0.488 301 G N 0.589 109.185 108.800 -0.340 0.000 2.187 301 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.261 301 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.261 301 G C 1.285 176.030 174.900 -0.257 0.000 1.000 301 G CA 0.894 45.802 45.100 -0.321 0.000 0.718 301 G HN 1.500 nan 8.290 nan 0.000 0.519 302 G N -0.893 107.796 108.800 -0.185 0.000 2.141 302 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.242 302 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.242 302 G C 0.808 175.657 174.900 -0.084 0.000 0.982 302 G CA 1.363 46.388 45.100 -0.125 0.000 0.662 302 G HN 1.168 nan 8.290 nan 0.000 0.527 303 E N -0.080 120.070 120.200 -0.084 0.000 2.058 303 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 303 E C 2.066 178.653 176.600 -0.022 0.000 0.997 303 E CA 1.729 58.099 56.400 -0.050 0.000 0.801 303 E CB -0.102 29.572 29.700 -0.043 0.000 0.746 303 E HN 0.446 nan 8.360 nan 0.000 0.450 304 E N 0.088 120.279 120.200 -0.015 0.000 2.077 304 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 304 E C 2.135 178.737 176.600 0.004 0.000 0.989 304 E CA 1.614 58.016 56.400 0.004 0.000 0.800 304 E CB -0.222 29.485 29.700 0.011 0.000 0.746 304 E HN 0.334 nan 8.360 nan 0.000 0.452 305 V N -0.422 119.490 119.914 -0.004 0.000 2.407 305 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 305 V C 2.444 178.542 176.094 0.006 0.000 1.055 305 V CA 1.837 64.139 62.300 0.003 0.000 1.049 305 V CB -0.921 30.901 31.823 -0.001 0.000 0.662 305 V HN 0.301 nan 8.190 nan 0.000 0.455 306 L N 0.975 122.197 121.223 -0.002 0.000 1.976 306 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 306 L C 2.582 179.457 176.870 0.008 0.000 1.071 306 L CA 2.679 57.521 54.840 0.004 0.000 0.746 306 L CB -0.312 41.743 42.059 -0.007 0.000 0.890 306 L HN 0.503 nan 8.230 nan 0.000 0.432 307 I N -2.531 118.041 120.570 0.003 0.000 2.394 307 I HA -0.157 4.013 4.170 -0.001 0.000 0.251 307 I C 2.464 178.583 176.117 0.004 0.000 1.136 307 I CA 1.429 62.731 61.300 0.004 0.000 1.425 307 I CB -0.733 37.271 38.000 0.006 0.000 1.079 307 I HN 0.375 nan 8.210 nan 0.000 0.425 308 S N 1.326 117.031 115.700 0.009 0.000 2.461 308 S HA 0.133 4.603 4.470 -0.001 0.000 0.228 308 S C 1.494 176.096 174.600 0.004 0.000 1.005 308 S CA 0.168 58.372 58.200 0.008 0.000 0.942 308 S CB -1.029 62.179 63.200 0.015 0.000 0.776 308 S HN 0.535 nan 8.310 nan 0.000 0.514 309 G N 1.298 110.107 108.800 0.015 0.000 2.354 309 G HA2 0.257 4.216 3.960 -0.001 0.000 0.266 309 G HA3 0.257 4.216 3.960 -0.001 0.000 0.266 309 G C 0.354 175.257 174.900 0.004 0.000 1.242 309 G CA -0.371 44.748 45.100 0.030 0.000 0.923 309 G HN 0.474 nan 8.290 nan 0.000 0.476 310 E N 1.780 121.958 120.200 -0.036 0.000 2.114 310 E HA -0.207 4.142 4.350 -0.001 0.000 0.199 310 E C 0.749 177.139 176.600 -0.350 0.000 1.008 310 E CA 1.280 57.541 56.400 -0.231 0.000 0.810 310 E CB -0.069 29.418 29.700 -0.355 0.000 0.739 310 E HN 0.605 nan 8.360 nan 0.000 0.456 311 F N 0.131 120.105 119.950 0.040 0.000 2.641 311 F HA 0.198 4.723 4.527 -0.002 0.000 0.302 311 F C 1.385 177.225 175.800 0.066 0.000 1.098 311 F CA -0.344 57.690 58.000 0.057 0.000 1.318 311 F CB 0.292 39.335 39.000 0.072 0.000 1.035 311 F HN -0.057 nan 8.300 nan 0.000 0.551 312 N N 0.776 119.569 118.700 0.154 0.000 2.453 312 N HA -0.145 4.595 4.740 -0.001 0.000 0.183 312 N C 1.509 177.079 175.510 0.100 0.000 1.041 312 N CA 1.247 54.368 53.050 0.119 0.000 0.900 312 N CB -0.326 38.203 38.487 0.070 0.000 0.961 312 N HN 0.424 nan 8.380 nan 0.000 0.443 313 D N -0.047 120.400 120.400 0.079 0.000 2.310 313 D HA -0.123 4.516 4.640 -0.001 0.000 0.212 313 D C 1.411 177.763 176.300 0.086 0.000 0.965 313 D CA 0.238 54.272 54.000 0.057 0.000 0.879 313 D CB -0.318 40.494 40.800 0.020 0.000 0.921 313 D HN 0.081 nan 8.370 nan 0.000 0.510 314 L N 1.076 122.393 121.223 0.157 0.000 2.622 314 L HA 0.033 4.372 4.340 -0.001 0.000 0.233 314 L C 2.374 179.379 176.870 0.224 0.000 1.156 314 L CA 0.547 55.502 54.840 0.192 0.000 0.866 314 L CB -0.872 41.394 42.059 0.345 0.000 0.980 314 L HN 0.205 nan 8.230 nan 0.000 0.448 315 R N -0.828 119.773 120.500 0.169 0.000 2.237 315 R HA -0.095 4.245 4.340 -0.001 0.000 0.219 315 R C 1.216 177.586 176.300 0.118 0.000 1.080 315 R CA 0.810 57.002 56.100 0.155 0.000 0.995 315 R CB -0.291 30.071 30.300 0.104 0.000 0.875 315 R HN 0.186 nan 8.270 nan 0.000 0.462 316 K N 1.112 121.555 120.400 0.072 0.000 2.426 316 K HA 0.132 4.452 4.320 -0.001 0.000 0.193 316 K C 0.350 176.946 176.600 -0.006 0.000 1.028 316 K CA 0.108 56.413 56.287 0.029 0.000 1.047 316 K CB 0.384 32.887 32.500 0.005 0.000 0.821 316 K HN 0.025 nan 8.250 nan 0.000 0.513 317 V N 3.581 123.478 119.914 -0.028 0.000 2.572 317 V HA -0.012 4.107 4.120 -0.001 0.000 0.291 317 V C 0.967 177.027 176.094 -0.057 0.000 1.039 317 V CA -0.177 62.003 62.300 -0.200 0.000 1.055 317 V CB 0.718 32.151 31.823 -0.651 0.000 0.969 317 V HN 0.347 nan 8.190 nan 0.000 0.482 318 T N 1.860 116.364 114.554 -0.083 0.000 2.874 318 T HA 0.256 4.605 4.350 -0.001 0.000 0.281 318 T C 1.080 175.867 174.700 0.145 0.000 0.994 318 T CA -0.604 61.521 62.100 0.042 0.000 1.015 318 T CB 1.123 69.996 68.868 0.010 0.000 1.028 318 T HN 0.600 nan 8.240 nan 0.000 0.523 319 K N 0.452 120.964 120.400 0.186 0.000 2.074 319 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 319 K C 1.975 178.676 176.600 0.168 0.000 1.048 319 K CA 2.119 58.535 56.287 0.215 0.000 0.926 319 K CB -0.273 32.301 32.500 0.123 0.000 0.713 319 K HN 0.753 nan 8.250 nan 0.000 0.444 320 E N 0.487 120.739 120.200 0.087 0.000 2.077 320 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 320 E C 2.144 178.766 176.600 0.037 0.000 0.989 320 E CA 1.317 57.750 56.400 0.054 0.000 0.800 320 E CB -0.126 29.589 29.700 0.024 0.000 0.746 320 E HN 0.367 nan 8.360 nan 0.000 0.452 321 Q N -0.567 119.221 119.800 -0.019 0.000 2.124 321 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 321 Q C 1.826 177.765 176.000 -0.101 0.000 0.977 321 Q CA 1.208 56.946 55.803 -0.110 0.000 0.850 321 Q CB -0.237 28.366 28.738 -0.226 0.000 0.901 321 Q HN 0.428 nan 8.270 nan 0.000 0.429 322 W N 1.266 122.566 121.300 -0.000 0.000 2.363 322 W HA -0.172 4.487 4.660 -0.001 0.000 0.296 322 W C 1.754 178.269 176.519 -0.006 0.000 1.212 322 W CA 0.435 57.778 57.345 -0.004 0.000 1.260 322 W CB 0.055 29.513 29.460 -0.004 0.000 1.131 322 W HN 0.164 nan 8.180 nan 0.000 0.530 323 D N -0.557 119.980 120.400 0.227 0.000 2.123 323 D HA -0.169 4.470 4.640 -0.001 0.000 0.196 323 D C 2.006 178.362 176.300 0.092 0.000 0.992 323 D CA 2.202 56.280 54.000 0.130 0.000 0.833 323 D CB -0.902 39.949 40.800 0.086 0.000 0.954 323 D HN 0.116 nan 8.370 nan 0.000 0.455 324 T N 0.780 115.373 114.554 0.065 0.000 2.857 324 T HA -0.017 4.333 4.350 -0.001 0.000 0.266 324 T C 2.295 177.021 174.700 0.043 0.000 1.048 324 T CA 0.377 62.498 62.100 0.036 0.000 1.139 324 T CB -0.082 68.790 68.868 0.006 0.000 0.874 324 T HN 0.132 nan 8.240 nan 0.000 0.455 325 I N 1.109 121.716 120.570 0.061 0.000 2.252 325 I HA -0.108 4.061 4.170 -0.001 0.000 0.245 325 I C 2.558 178.745 176.117 0.116 0.000 1.102 325 I CA 1.161 62.507 61.300 0.077 0.000 1.385 325 I CB -0.231 37.812 38.000 0.072 0.000 1.064 325 I HN 0.168 nan 8.210 nan 0.000 0.414 326 E N 0.412 120.703 120.200 0.153 0.000 2.478 326 E HA -0.162 4.187 4.350 -0.001 0.000 0.198 326 E C 1.479 178.115 176.600 0.060 0.000 1.046 326 E CA 0.587 57.051 56.400 0.106 0.000 0.870 326 E CB -0.030 29.729 29.700 0.098 0.000 0.818 326 E HN 0.556 nan 8.360 nan 0.000 0.527 327 E N 0.156 120.389 120.200 0.054 0.000 2.472 327 E HA 0.072 4.421 4.350 -0.001 0.000 0.196 327 E C 0.554 177.170 176.600 0.026 0.000 1.033 327 E CA -0.218 56.202 56.400 0.034 0.000 0.886 327 E CB 0.436 30.155 29.700 0.030 0.000 0.944 327 E HN 0.092 nan 8.360 nan 0.000 0.492 328 L N 0.000 121.241 121.223 0.030 0.000 2.949 328 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 328 L CA 0.000 54.853 54.840 0.022 0.000 0.813 328 L CB 0.000 42.072 42.059 0.022 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502