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 1us2_1_A DATA FIRST_RESID 95 DATA SEQUENCE IEVDMANGWR GNASGSTSHS GITYSADGVT FAALGDGVGA VFDIARPTTL DATA SEQUENCE EDAVIAMVVN VSAEFKASEA NLQIFAQLKE DWSKGEWDcL AASSELTXXT DATA SEQUENCE DLTLTcTIDE DDDKFNQTAR DVQVGIQAKG TPAGTITIKS VTITLXXXAY DATA SEQUENCE SANVDHLRDL APSDFPIGVA VSNTDSATYN LLTNSREQAV VKKHFNHLTA DATA SEQUENCE GNIMKMSYMQ PTEGNFNFTN ADAFVDWATE NNMTVHGHAL VWHSDYQVPN DATA SEQUENCE FMKNWAGSAE DFLAALDTHI TTIVDHYEAK GNLVSWDVVN AAIDDNSPAN DATA SEQUENCE FRTTDSAFYV KSGNSSVYIE RAFQTARAAD PAVILYYNDY NIEQNNAKTT DATA SEQUENCE KMVDMVKDFQ ARSIPIDGVG FQMHVcMNYP SIANISAAMK KVVDLGLLVK DATA SEQUENCE ITELDVAVNQ PHcDAYPANK INPLTEAAQL AQKKRYcDVV KAYLDTVPVN DATA SEQUENCE QRGGISVWGT TDANTWLDGL YREQFEDEKI SWPLLFDNNY NDKPALRGFA DATA SEQUENCE DALIGTQcTN TH 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 95 I HA 0.000 nan 4.170 nan 0.000 0.288 95 I C 0.000 176.117 176.117 0.001 0.000 1.063 95 I CA 0.000 61.305 61.300 0.008 0.000 1.566 95 I CB 0.000 38.007 38.000 0.012 0.000 1.214 96 E N 5.248 125.444 120.200 -0.007 0.000 2.115 96 E HA 0.416 4.766 4.350 -0.000 0.000 0.282 96 E C -0.719 175.855 176.600 -0.043 0.000 0.987 96 E CA -0.694 55.697 56.400 -0.014 0.000 0.797 96 E CB 2.150 31.847 29.700 -0.005 0.000 1.086 96 E HN 0.222 nan 8.360 nan 0.000 0.397 97 V N 3.974 123.842 119.914 -0.077 0.000 2.508 97 V HA -0.049 4.071 4.120 -0.000 0.000 0.281 97 V C 0.617 176.666 176.094 -0.074 0.000 1.041 97 V CA -0.261 61.933 62.300 -0.177 0.000 1.016 97 V CB 0.831 32.404 31.823 -0.417 0.000 0.984 97 V HN 0.706 nan 8.190 nan 0.000 0.478 98 D N 4.800 125.165 120.400 -0.058 0.000 2.487 98 D HA -0.007 4.633 4.640 -0.000 0.000 0.243 98 D C 0.506 176.912 176.300 0.177 0.000 1.154 98 D CA 0.060 54.077 54.000 0.029 0.000 0.876 98 D CB 0.994 41.804 40.800 0.017 0.000 1.161 98 D HN 0.323 nan 8.370 nan 0.000 0.478 99 M N 2.841 122.514 119.600 0.122 0.000 2.383 99 M HA 0.128 4.608 4.480 -0.000 0.000 0.247 99 M C 0.978 177.359 176.300 0.135 0.000 1.117 99 M CA -0.007 55.354 55.300 0.102 0.000 0.995 99 M CB 0.030 32.621 32.600 -0.015 0.000 1.480 99 M HN 0.424 nan 8.290 nan 0.000 0.485 100 A N -0.039 122.815 122.820 0.057 0.000 2.419 100 A HA 0.344 4.664 4.320 -0.000 0.000 0.233 100 A C 0.451 177.720 177.584 -0.524 0.000 1.217 100 A CA -0.076 51.815 52.037 -0.244 0.000 0.944 100 A CB 0.480 19.374 19.000 -0.177 0.000 1.025 100 A HN 0.394 nan 8.150 nan 0.000 0.524 101 N N -1.914 116.743 118.700 -0.072 0.000 2.494 101 N HA 0.427 5.167 4.740 -0.000 0.000 0.270 101 N C 0.427 176.110 175.510 0.288 0.000 1.285 101 N CA 0.021 53.081 53.050 0.017 0.000 0.812 101 N CB 1.617 40.092 38.487 -0.021 0.000 1.557 101 N HN 0.530 nan 8.380 nan 0.000 0.487 102 G N -0.242 108.708 108.800 0.250 0.000 2.162 102 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 102 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 102 G C -0.788 174.197 174.900 0.142 0.000 0.976 102 G CA 0.118 45.312 45.100 0.157 0.000 0.655 102 G HN 0.505 nan 8.290 nan 0.000 0.533 103 W N -0.067 121.383 121.300 0.249 0.000 2.449 103 W HA 0.828 5.488 4.660 -0.000 0.000 0.331 103 W C 0.817 177.378 176.519 0.071 0.000 1.119 103 W CA -0.716 56.722 57.345 0.156 0.000 1.240 103 W CB 0.971 30.480 29.460 0.081 0.000 1.251 103 W HN 0.131 nan 8.180 nan 0.000 0.576 104 R N 0.746 121.384 120.500 0.230 0.000 2.698 104 R HA 0.540 4.880 4.340 -0.000 0.000 0.275 104 R C 0.159 176.447 176.300 -0.020 0.000 1.001 104 R CA -0.892 55.256 56.100 0.080 0.000 0.896 104 R CB 1.630 31.942 30.300 0.019 0.000 1.218 104 R HN 0.703 nan 8.270 nan 0.000 0.462 105 G N 1.172 109.894 108.800 -0.130 0.000 2.527 105 G HA2 0.171 4.131 3.960 -0.000 0.000 0.248 105 G HA3 0.171 4.131 3.960 -0.000 0.000 0.248 105 G C -0.675 173.748 174.900 -0.794 0.000 1.231 105 G CA -0.036 44.816 45.100 -0.413 0.000 0.838 105 G HN 0.570 nan 8.290 nan 0.000 0.570 106 N N -1.088 117.191 118.700 -0.701 0.000 2.324 106 N HA 0.564 5.304 4.740 -0.000 0.000 0.285 106 N C -0.825 174.599 175.510 -0.143 0.000 1.076 106 N CA -0.404 52.396 53.050 -0.416 0.000 0.864 106 N CB 1.977 40.392 38.487 -0.120 0.000 1.632 106 N HN 0.692 nan 8.380 nan 0.000 0.478 107 A N 1.580 124.421 122.820 0.035 0.000 2.285 107 A HA 0.439 4.759 4.320 -0.000 0.000 0.310 107 A C 0.527 178.098 177.584 -0.022 0.000 1.266 107 A CA -0.368 51.715 52.037 0.077 0.000 0.832 107 A CB 0.271 19.366 19.000 0.159 0.000 1.163 107 A HN 0.754 nan 8.150 nan 0.000 0.499 108 S N 1.738 117.405 115.700 -0.055 0.000 2.575 108 S HA 0.397 4.867 4.470 -0.000 0.000 0.215 108 S C 0.865 175.395 174.600 -0.116 0.000 0.966 108 S CA 0.451 58.586 58.200 -0.109 0.000 0.911 108 S CB 0.070 63.174 63.200 -0.160 0.000 0.780 108 S HN 1.152 nan 8.310 nan 0.000 0.514 109 G N 1.146 109.900 108.800 -0.076 0.000 3.262 109 G HA2 0.483 4.443 3.960 -0.000 0.000 0.229 109 G HA3 0.483 4.443 3.960 -0.000 0.000 0.229 109 G C 0.684 175.555 174.900 -0.048 0.000 1.280 109 G CA 0.053 45.111 45.100 -0.070 0.000 0.951 109 G HN 0.330 nan 8.290 nan 0.000 0.589 110 S N -1.056 114.621 115.700 -0.038 0.000 2.395 110 S HA 0.044 4.514 4.470 -0.000 0.000 0.225 110 S C 1.132 175.721 174.600 -0.017 0.000 1.027 110 S CA 0.983 59.165 58.200 -0.030 0.000 0.965 110 S CB -0.444 62.738 63.200 -0.029 0.000 0.812 110 S HN 0.430 nan 8.310 nan 0.000 0.482 111 T N 3.780 118.331 114.554 -0.005 0.000 2.888 111 T HA 0.268 4.618 4.350 -0.000 0.000 0.301 111 T C 0.152 174.861 174.700 0.016 0.000 1.001 111 T CA -0.004 62.101 62.100 0.008 0.000 1.147 111 T CB 0.630 69.513 68.868 0.026 0.000 0.931 111 T HN 0.317 nan 8.240 nan 0.000 0.541 112 S N 2.475 118.172 115.700 -0.005 0.000 2.572 112 S HA 0.175 4.645 4.470 -0.000 0.000 0.279 112 S C 0.326 174.927 174.600 0.002 0.000 1.341 112 S CA -0.658 57.517 58.200 -0.040 0.000 1.043 112 S CB 0.085 63.226 63.200 -0.099 0.000 0.887 112 S HN 0.883 nan 8.310 nan 0.000 0.516 113 H N -0.868 118.217 119.070 0.024 0.000 2.499 113 H HA 0.613 5.169 4.556 0.000 0.000 0.352 113 H C 0.498 175.857 175.328 0.051 0.000 1.237 113 H CA -0.573 55.504 56.048 0.047 0.000 1.343 113 H CB 0.608 30.388 29.762 0.030 0.000 1.578 113 H HN 0.405 nan 8.280 nan 0.000 0.577 114 S N 0.186 115.998 115.700 0.188 0.000 2.651 114 S HA 0.479 4.949 4.470 -0.000 0.000 0.246 114 S C 0.906 175.636 174.600 0.216 0.000 1.039 114 S CA -0.124 58.151 58.200 0.124 0.000 1.013 114 S CB -0.951 62.302 63.200 0.090 0.000 0.861 114 S HN 1.406 nan 8.310 nan 0.000 0.485 115 G N 1.694 110.753 108.800 0.432 0.000 2.642 115 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.231 115 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.231 115 G C -0.537 174.453 174.900 0.150 0.000 1.338 115 G CA -0.102 45.157 45.100 0.266 0.000 0.883 115 G HN 1.467 nan 8.290 nan 0.000 0.570 116 I N -4.135 116.473 120.570 0.063 0.000 3.145 116 I HA 0.913 5.083 4.170 -0.000 0.000 0.313 116 I C -0.081 175.968 176.117 -0.114 0.000 1.122 116 I CA -0.933 60.357 61.300 -0.017 0.000 0.987 116 I CB 2.272 40.218 38.000 -0.090 0.000 1.236 116 I HN 0.686 nan 8.210 nan 0.000 0.453 117 T N 2.280 116.723 114.554 -0.185 0.000 2.881 117 T HA 0.518 4.868 4.350 -0.000 0.000 0.291 117 T C -1.270 173.296 174.700 -0.224 0.000 0.990 117 T CA -0.195 61.813 62.100 -0.153 0.000 0.976 117 T CB 0.437 69.276 68.868 -0.048 0.000 0.970 117 T HN 0.371 nan 8.240 nan 0.000 0.438 118 Y N 2.232 122.527 120.300 -0.008 0.000 2.310 118 Y HA 0.588 5.138 4.550 -0.000 0.000 0.326 118 Y C 1.239 177.120 175.900 -0.031 0.000 1.151 118 Y CA -0.217 57.863 58.100 -0.034 0.000 1.195 118 Y CB 1.284 39.736 38.460 -0.012 0.000 1.210 118 Y HN 0.792 nan 8.280 nan 0.000 0.483 119 S N 0.653 116.428 115.700 0.124 0.000 3.629 119 S HA 0.759 5.229 4.470 -0.000 0.000 0.319 119 S C 0.377 174.997 174.600 0.034 0.000 1.149 119 S CA -0.156 58.077 58.200 0.056 0.000 1.099 119 S CB 0.724 63.934 63.200 0.016 0.000 1.433 119 S HN 0.579 nan 8.310 nan 0.000 0.736 120 A N -0.110 122.715 122.820 0.009 0.000 2.252 120 A HA 0.356 4.676 4.320 -0.000 0.000 0.213 120 A C 1.136 178.712 177.584 -0.013 0.000 1.188 120 A CA 0.629 52.664 52.037 -0.002 0.000 0.863 120 A CB -0.600 18.398 19.000 -0.004 0.000 0.893 120 A HN 0.622 nan 8.150 nan 0.000 0.495 121 D N -0.916 119.472 120.400 -0.021 0.000 2.305 121 D HA 0.368 5.008 4.640 -0.000 0.000 0.206 121 D C 1.200 177.467 176.300 -0.054 0.000 0.974 121 D CA 1.623 55.602 54.000 -0.035 0.000 0.871 121 D CB 0.664 41.440 40.800 -0.040 0.000 0.947 121 D HN 0.534 nan 8.370 nan 0.000 0.516 122 G N -1.214 107.550 108.800 -0.059 0.000 2.292 122 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.194 122 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.194 122 G C -1.517 173.292 174.900 -0.152 0.000 1.329 122 G CA -0.362 44.674 45.100 -0.106 0.000 1.100 122 G HN -0.012 nan 8.290 nan 0.000 0.470 123 V N 1.336 121.072 119.914 -0.296 0.000 2.417 123 V HA 0.731 4.851 4.120 -0.000 0.000 0.291 123 V C -0.089 175.850 176.094 -0.259 0.000 1.024 123 V CA -0.130 61.923 62.300 -0.412 0.000 0.861 123 V CB 1.406 32.698 31.823 -0.885 0.000 0.985 123 V HN 0.906 nan 8.190 nan 0.000 0.436 124 T N 6.084 120.534 114.554 -0.174 0.000 2.841 124 T HA 0.775 5.125 4.350 -0.000 0.000 0.283 124 T C -0.784 173.938 174.700 0.037 0.000 1.000 124 T CA -0.286 61.755 62.100 -0.098 0.000 0.977 124 T CB 1.293 70.091 68.868 -0.116 0.000 0.979 124 T HN 0.539 nan 8.240 nan 0.000 0.446 125 F N 0.042 119.932 119.950 -0.100 0.000 2.613 125 F HA 0.898 5.425 4.527 -0.000 0.000 0.314 125 F C -0.594 175.195 175.800 -0.019 0.000 1.075 125 F CA -1.955 56.020 58.000 -0.043 0.000 0.945 125 F CB 0.795 39.789 39.000 -0.010 0.000 1.310 125 F HN 0.629 nan 8.300 nan 0.000 0.467 126 A N 1.313 124.199 122.820 0.110 0.000 2.328 126 A HA 0.690 5.010 4.320 -0.000 0.000 0.284 126 A C 0.002 177.688 177.584 0.170 0.000 1.160 126 A CA -0.244 51.818 52.037 0.042 0.000 0.818 126 A CB -0.068 18.982 19.000 0.083 0.000 1.087 126 A HN 1.521 nan 8.150 nan 0.000 0.504 127 A N 3.445 126.312 122.820 0.078 0.000 3.015 127 A HA 0.473 4.793 4.320 -0.000 0.000 0.293 127 A C 0.843 178.561 177.584 0.224 0.000 1.572 127 A CA -0.384 51.801 52.037 0.247 0.000 1.274 127 A CB -0.684 18.497 19.000 0.302 0.000 1.156 127 A HN 0.877 nan 8.150 nan 0.000 0.562 128 L N 1.031 122.376 121.223 0.204 0.000 2.156 128 L HA 0.163 4.502 4.340 -0.000 0.000 0.208 128 L C 1.469 178.403 176.870 0.107 0.000 1.095 128 L CA 1.124 56.044 54.840 0.133 0.000 0.770 128 L CB -0.164 41.965 42.059 0.118 0.000 0.914 128 L HN 0.695 nan 8.230 nan 0.000 0.439 129 G N -1.514 107.360 108.800 0.124 0.000 2.619 129 G HA2 0.170 4.130 3.960 -0.000 0.000 0.305 129 G HA3 0.170 4.130 3.960 -0.000 0.000 0.305 129 G C -1.993 172.964 174.900 0.095 0.000 1.330 129 G CA -0.602 44.549 45.100 0.086 0.000 0.789 129 G HN -0.080 nan 8.290 nan 0.000 0.487 130 D N -0.765 119.667 120.400 0.055 0.000 2.383 130 D HA 0.439 5.079 4.640 -0.000 0.000 0.252 130 D C 1.326 177.642 176.300 0.027 0.000 1.166 130 D CA 1.958 55.983 54.000 0.041 0.000 0.879 130 D CB 0.413 41.218 40.800 0.008 0.000 1.164 130 D HN 1.536 nan 8.370 nan 0.000 0.462 131 G N 2.319 111.137 108.800 0.029 0.000 2.175 131 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 131 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 131 G C 0.237 175.153 174.900 0.027 0.000 0.982 131 G CA 0.113 45.204 45.100 -0.015 0.000 0.641 131 G HN 0.590 nan 8.290 nan 0.000 0.527 132 V N 1.048 121.023 119.914 0.101 0.000 2.488 132 V HA 0.696 4.816 4.120 -0.000 0.000 0.277 132 V C 1.035 177.190 176.094 0.101 0.000 1.046 132 V CA 0.815 63.194 62.300 0.131 0.000 0.986 132 V CB 0.981 32.929 31.823 0.209 0.000 0.989 132 V HN 1.011 nan 8.190 nan 0.000 0.475 133 G N 3.014 111.733 108.800 -0.135 0.000 2.782 133 G HA2 0.825 4.784 3.960 -0.000 0.000 0.304 133 G HA3 0.825 4.784 3.960 -0.000 0.000 0.304 133 G C -1.397 173.009 174.900 -0.823 0.000 1.315 133 G CA -0.147 44.639 45.100 -0.522 0.000 0.791 133 G HN 1.039 nan 8.290 nan 0.000 0.519 134 A N -0.889 121.528 122.820 -0.672 0.000 2.422 134 A HA 0.887 5.207 4.320 -0.000 0.000 0.302 134 A C -0.519 177.130 177.584 0.107 0.000 1.041 134 A CA -0.158 51.735 52.037 -0.241 0.000 0.708 134 A CB 1.635 20.534 19.000 -0.170 0.000 1.257 134 A HN 2.189 nan 8.150 nan 0.000 0.414 135 V N -0.425 119.527 119.914 0.065 0.000 3.159 135 V HA 0.997 5.117 4.120 -0.000 0.000 0.308 135 V C -0.778 175.060 176.094 -0.426 0.000 1.190 135 V CA -0.969 61.186 62.300 -0.243 0.000 1.037 135 V CB 1.486 33.154 31.823 -0.259 0.000 1.060 135 V HN 1.580 nan 8.190 nan 0.000 0.437 136 F N -0.590 118.897 119.950 -0.771 0.000 2.675 136 F HA 0.951 5.478 4.527 -0.000 0.000 0.324 136 F C -1.066 174.497 175.800 -0.394 0.000 1.106 136 F CA -0.921 56.666 58.000 -0.690 0.000 0.970 136 F CB 1.247 39.595 39.000 -1.087 0.000 1.385 136 F HN 0.471 nan 8.300 nan 0.000 0.489 137 D N 1.454 121.783 120.400 -0.120 0.000 2.252 137 D HA 0.511 5.151 4.640 -0.000 0.000 0.245 137 D C -0.637 175.649 176.300 -0.024 0.000 1.009 137 D CA -0.070 53.849 54.000 -0.135 0.000 0.870 137 D CB 2.480 43.242 40.800 -0.063 0.000 1.251 137 D HN 0.406 nan 8.370 nan 0.000 0.460 138 I N 1.247 121.767 120.570 -0.084 0.000 2.389 138 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 138 I C 0.429 176.524 176.117 -0.037 0.000 0.999 138 I CA -0.879 60.404 61.300 -0.028 0.000 1.129 138 I CB 1.163 39.140 38.000 -0.038 0.000 1.288 138 I HN 0.294 nan 8.210 nan 0.000 0.444 139 A N 7.068 129.876 122.820 -0.020 0.000 2.445 139 A HA 0.392 4.712 4.320 -0.000 0.000 0.242 139 A C 0.571 178.140 177.584 -0.026 0.000 1.075 139 A CA -0.362 51.661 52.037 -0.024 0.000 0.777 139 A CB 0.251 19.241 19.000 -0.015 0.000 1.013 139 A HN 0.833 nan 8.150 nan 0.000 0.493 140 R N 2.238 122.719 120.500 -0.032 0.000 2.694 140 R HA 0.494 4.834 4.340 -0.000 0.000 0.268 140 R C -2.384 173.903 176.300 -0.023 0.000 1.061 140 R CA -0.942 55.140 56.100 -0.030 0.000 1.133 140 R CB -0.494 29.782 30.300 -0.041 0.000 1.020 140 R HN 0.531 nan 8.270 nan 0.000 0.475 141 P HA 0.193 nan 4.420 nan 0.000 0.278 141 P C -1.003 176.290 177.300 -0.011 0.000 1.258 141 P CA -0.658 62.431 63.100 -0.019 0.000 0.811 141 P CB 1.397 33.086 31.700 -0.018 0.000 1.063 142 T N -3.293 111.259 114.554 -0.003 0.000 2.876 142 T HA 0.531 4.881 4.350 -0.000 0.000 0.289 142 T C -0.411 174.301 174.700 0.021 0.000 1.014 142 T CA -0.586 61.521 62.100 0.012 0.000 0.986 142 T CB 0.822 69.709 68.868 0.032 0.000 1.021 142 T HN 0.251 nan 8.240 nan 0.000 0.458 143 T N 3.561 118.125 114.554 0.017 0.000 3.390 143 T HA 0.357 4.707 4.350 -0.000 0.000 0.351 143 T C 0.674 175.386 174.700 0.021 0.000 1.759 143 T CA -0.439 61.674 62.100 0.021 0.000 1.561 143 T CB -0.242 68.632 68.868 0.009 0.000 1.011 143 T HN 0.569 nan 8.240 nan 0.000 0.689 144 L N 0.442 121.691 121.223 0.042 0.000 2.693 144 L HA 0.267 4.607 4.340 -0.000 0.000 0.235 144 L C 0.817 177.679 176.870 -0.013 0.000 1.127 144 L CA 0.015 54.850 54.840 -0.008 0.000 0.914 144 L CB 0.413 42.438 42.059 -0.058 0.000 1.193 144 L HN 0.334 nan 8.230 nan 0.000 0.502 145 E N 1.186 121.421 120.200 0.058 0.000 2.415 145 E HA -0.060 4.290 4.350 -0.000 0.000 0.263 145 E C -0.026 176.584 176.600 0.017 0.000 0.995 145 E CA 0.380 56.813 56.400 0.056 0.000 0.915 145 E CB 0.565 30.312 29.700 0.078 0.000 0.951 145 E HN 0.128 nan 8.360 nan 0.000 0.449 146 D N -0.489 119.914 120.400 0.005 0.000 3.028 146 D HA -0.190 4.450 4.640 -0.000 0.000 0.207 146 D C -0.029 176.263 176.300 -0.013 0.000 1.100 146 D CA 1.332 55.333 54.000 0.001 0.000 0.995 146 D CB -1.094 39.715 40.800 0.014 0.000 1.108 146 D HN 0.560 nan 8.370 nan 0.000 0.421 147 A N 0.182 122.980 122.820 -0.037 0.000 2.407 147 A HA 0.492 4.812 4.320 -0.000 0.000 0.248 147 A C 0.493 178.045 177.584 -0.053 0.000 1.082 147 A CA -0.088 51.922 52.037 -0.045 0.000 0.785 147 A CB 0.973 19.932 19.000 -0.068 0.000 1.020 147 A HN 0.075 nan 8.150 nan 0.000 0.489 148 V N 3.846 123.742 119.914 -0.030 0.000 2.357 148 V HA 0.275 4.394 4.120 -0.000 0.000 0.284 148 V C -0.145 175.940 176.094 -0.016 0.000 1.018 148 V CA -0.124 62.163 62.300 -0.021 0.000 0.841 148 V CB 1.060 32.882 31.823 -0.001 0.000 0.991 148 V HN 0.690 nan 8.190 nan 0.000 0.437 149 I N 4.488 125.044 120.570 -0.023 0.000 2.325 149 I HA 0.614 4.784 4.170 -0.000 0.000 0.291 149 I C 0.527 176.659 176.117 0.025 0.000 1.019 149 I CA 0.023 61.324 61.300 0.001 0.000 1.302 149 I CB 1.262 39.248 38.000 -0.022 0.000 1.401 149 I HN 0.679 nan 8.210 nan 0.000 0.485 150 A N 8.471 131.316 122.820 0.041 0.000 2.319 150 A HA 0.838 5.158 4.320 -0.000 0.000 0.310 150 A C -0.496 177.124 177.584 0.061 0.000 1.152 150 A CA -0.614 51.450 52.037 0.045 0.000 0.783 150 A CB 0.937 19.957 19.000 0.035 0.000 1.184 150 A HN 0.714 nan 8.150 nan 0.000 0.474 151 M N 2.826 122.465 119.600 0.065 0.000 2.311 151 M HA 0.358 4.838 4.480 -0.000 0.000 0.325 151 M C -0.999 175.329 176.300 0.046 0.000 1.061 151 M CA -0.758 54.586 55.300 0.073 0.000 0.957 151 M CB 2.100 34.762 32.600 0.104 0.000 1.646 151 M HN 0.338 nan 8.290 nan 0.000 0.434 152 V N 4.496 124.428 119.914 0.031 0.000 2.385 152 V HA 0.425 4.545 4.120 -0.000 0.000 0.269 152 V C 0.057 176.150 176.094 -0.002 0.000 1.043 152 V CA -0.605 61.703 62.300 0.013 0.000 0.906 152 V CB 0.956 32.782 31.823 0.004 0.000 0.995 152 V HN 0.714 nan 8.190 nan 0.000 0.467 153 V N 2.539 122.450 119.914 -0.005 0.000 3.158 153 V HA 0.734 4.854 4.120 -0.000 0.000 0.315 153 V C -0.525 175.542 176.094 -0.044 0.000 1.148 153 V CA -0.761 61.520 62.300 -0.031 0.000 1.042 153 V CB 2.372 34.179 31.823 -0.026 0.000 1.101 153 V HN 0.829 nan 8.190 nan 0.000 0.448 154 N N 0.692 119.345 118.700 -0.078 0.000 2.542 154 N HA 0.485 5.225 4.740 -0.000 0.000 0.288 154 N C -1.553 173.885 175.510 -0.120 0.000 1.115 154 N CA -0.224 52.781 53.050 -0.076 0.000 0.924 154 N CB 2.298 40.746 38.487 -0.066 0.000 1.526 154 N HN 1.096 nan 8.380 nan 0.000 0.515 155 V N 1.535 121.390 119.914 -0.099 0.000 2.628 155 V HA 0.688 4.808 4.120 -0.000 0.000 0.306 155 V C 0.568 176.639 176.094 -0.039 0.000 1.045 155 V CA -0.538 61.681 62.300 -0.134 0.000 0.905 155 V CB 1.350 33.074 31.823 -0.165 0.000 0.997 155 V HN 0.660 nan 8.190 nan 0.000 0.436 156 S N 4.112 119.791 115.700 -0.035 0.000 2.600 156 S HA 0.544 5.014 4.470 -0.000 0.000 0.265 156 S C 1.491 176.128 174.600 0.063 0.000 1.325 156 S CA 0.115 58.320 58.200 0.008 0.000 1.002 156 S CB 1.193 64.390 63.200 -0.005 0.000 0.921 156 S HN 2.011 nan 8.310 nan 0.000 0.554 157 A N 1.013 123.856 122.820 0.038 0.000 1.908 157 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 157 A C 2.117 179.729 177.584 0.046 0.000 1.181 157 A CA 1.799 53.859 52.037 0.038 0.000 0.627 157 A CB -1.146 17.866 19.000 0.019 0.000 0.818 157 A HN 0.965 nan 8.150 nan 0.000 0.445 158 E N -1.716 118.513 120.200 0.050 0.000 2.106 158 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 158 E C 1.723 178.358 176.600 0.057 0.000 0.984 158 E CA 1.152 57.577 56.400 0.041 0.000 0.806 158 E CB -0.225 29.497 29.700 0.038 0.000 0.750 158 E HN 0.727 nan 8.360 nan 0.000 0.458 159 F N 1.917 121.846 119.950 -0.034 0.000 2.146 159 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 159 F C 2.290 178.080 175.800 -0.017 0.000 1.096 159 F CA 1.454 59.435 58.000 -0.031 0.000 1.275 159 F CB 0.075 39.043 39.000 -0.054 0.000 1.008 159 F HN -0.211 nan 8.300 nan 0.000 0.480 160 K N 0.878 121.358 120.400 0.134 0.000 1.987 160 K HA -0.216 4.104 4.320 -0.000 0.000 0.216 160 K C 2.174 178.740 176.600 -0.057 0.000 1.051 160 K CA 1.904 58.216 56.287 0.043 0.000 0.942 160 K CB -0.892 31.647 32.500 0.065 0.000 0.722 160 K HN 0.229 nan 8.250 nan 0.000 0.444 161 A N 0.321 123.117 122.820 -0.039 0.000 2.032 161 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 161 A C 2.143 179.669 177.584 -0.097 0.000 1.165 161 A CA 2.412 54.417 52.037 -0.052 0.000 0.645 161 A CB -1.066 17.916 19.000 -0.029 0.000 0.807 161 A HN 0.615 nan 8.150 nan 0.000 0.453 162 S N -1.507 114.092 115.700 -0.169 0.000 2.515 162 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 162 S C 0.764 175.225 174.600 -0.231 0.000 0.987 162 S CA 1.129 59.200 58.200 -0.216 0.000 0.936 162 S CB -0.385 62.630 63.200 -0.308 0.000 0.766 162 S HN 0.621 nan 8.310 nan 0.000 0.528 163 E N -0.626 119.436 120.200 -0.229 0.000 3.370 163 E HA -0.215 4.135 4.350 -0.000 0.000 0.291 163 E C 0.296 176.775 176.600 -0.201 0.000 0.916 163 E CA 0.335 56.635 56.400 -0.167 0.000 0.981 163 E CB -2.007 27.634 29.700 -0.098 0.000 1.498 163 E HN 0.826 nan 8.360 nan 0.000 0.452 164 A N 0.824 123.409 122.820 -0.391 0.000 2.407 164 A HA 0.377 4.697 4.320 -0.000 0.000 0.248 164 A C 0.352 177.857 177.584 -0.131 0.000 1.082 164 A CA -0.192 51.643 52.037 -0.336 0.000 0.785 164 A CB 0.407 19.066 19.000 -0.568 0.000 1.020 164 A HN 0.183 nan 8.150 nan 0.000 0.489 165 N N 0.023 118.754 118.700 0.052 0.000 2.476 165 N HA 0.558 5.297 4.740 -0.000 0.000 0.275 165 N C -0.988 174.699 175.510 0.296 0.000 1.190 165 N CA -0.505 52.642 53.050 0.162 0.000 0.977 165 N CB 0.709 39.261 38.487 0.108 0.000 1.200 165 N HN 0.373 nan 8.380 nan 0.000 0.515 166 L N 1.008 122.390 121.223 0.266 0.000 2.341 166 L HA 0.377 4.717 4.340 -0.000 0.000 0.278 166 L C -0.079 176.918 176.870 0.210 0.000 1.005 166 L CA -0.295 54.698 54.840 0.255 0.000 0.818 166 L CB 1.020 43.201 42.059 0.202 0.000 1.259 166 L HN 0.494 nan 8.230 nan 0.000 0.418 167 Q N 3.989 123.930 119.800 0.236 0.000 2.381 167 Q HA 0.458 4.798 4.340 -0.000 0.000 0.263 167 Q C -0.730 175.469 176.000 0.331 0.000 1.030 167 Q CA -0.594 55.358 55.803 0.248 0.000 0.772 167 Q CB 1.263 30.136 28.738 0.225 0.000 1.232 167 Q HN 0.551 nan 8.270 nan 0.000 0.476 168 I N 5.195 125.918 120.570 0.254 0.000 2.648 168 I HA 0.145 4.315 4.170 -0.000 0.000 0.284 168 I C 0.018 176.305 176.117 0.285 0.000 1.153 168 I CA 0.215 61.645 61.300 0.217 0.000 1.426 168 I CB 0.036 38.101 38.000 0.108 0.000 1.381 168 I HN 0.470 nan 8.210 nan 0.000 0.571 169 F N 4.190 124.138 119.950 -0.004 0.000 2.745 169 F HA 0.928 5.455 4.527 -0.000 0.000 0.316 169 F C -1.131 174.538 175.800 -0.218 0.000 1.155 169 F CA -1.150 56.793 58.000 -0.095 0.000 0.937 169 F CB 1.242 40.255 39.000 0.023 0.000 1.361 169 F HN 0.460 nan 8.300 nan 0.000 0.472 170 A N 1.371 123.989 122.820 -0.337 0.000 2.572 170 A HA 0.771 5.091 4.320 -0.000 0.000 0.295 170 A C -1.674 175.825 177.584 -0.142 0.000 1.072 170 A CA -0.403 51.386 52.037 -0.414 0.000 0.691 170 A CB 1.990 20.654 19.000 -0.560 0.000 1.291 170 A HN 1.251 nan 8.150 nan 0.000 0.404 171 Q N 1.186 120.992 119.800 0.009 0.000 2.482 171 Q HA 0.675 5.015 4.340 -0.000 0.000 0.286 171 Q C -1.888 174.147 176.000 0.059 0.000 1.007 171 Q CA -0.885 54.981 55.803 0.104 0.000 0.801 171 Q CB 1.232 30.132 28.738 0.270 0.000 1.455 171 Q HN 0.619 nan 8.270 nan 0.000 0.398 172 L N 2.078 123.269 121.223 -0.054 0.000 2.319 172 L HA 0.378 4.718 4.340 -0.000 0.000 0.280 172 L C 0.020 176.610 176.870 -0.467 0.000 1.099 172 L CA -0.524 54.192 54.840 -0.206 0.000 0.828 172 L CB 0.471 42.383 42.059 -0.244 0.000 1.150 172 L HN 0.504 nan 8.230 nan 0.000 0.442 173 K N 3.026 123.094 120.400 -0.553 0.000 2.368 173 K HA 0.110 4.430 4.320 -0.000 0.000 0.282 173 K C 0.331 176.384 176.600 -0.911 0.000 1.035 173 K CA -0.078 55.596 56.287 -1.021 0.000 0.973 173 K CB 0.517 32.722 32.500 -0.492 0.000 0.957 173 K HN 0.503 nan 8.250 nan 0.000 0.474 174 E N 0.617 120.027 120.200 -1.316 0.000 3.916 174 E HA -0.205 4.145 4.350 -0.000 0.000 0.331 174 E C -0.649 175.654 176.600 -0.494 0.000 0.729 174 E CA 1.301 57.313 56.400 -0.645 0.000 1.222 174 E CB -0.757 28.774 29.700 -0.281 0.000 1.633 174 E HN 0.610 nan 8.360 nan 0.000 0.437 175 D N -1.560 118.475 120.400 -0.610 0.000 2.997 175 D HA 0.167 4.807 4.640 -0.000 0.000 0.362 175 D C 0.148 176.367 176.300 -0.135 0.000 1.298 175 D CA -0.283 53.561 54.000 -0.262 0.000 0.756 175 D CB -0.560 40.120 40.800 -0.201 0.000 1.216 175 D HN 0.159 nan 8.370 nan 0.000 0.496 176 W N 0.706 122.053 121.300 0.078 0.000 2.350 176 W HA -0.193 4.467 4.660 0.000 0.000 0.289 176 W C 2.552 179.212 176.519 0.235 0.000 1.215 176 W CA 1.209 58.639 57.345 0.141 0.000 1.236 176 W CB -0.421 29.107 29.460 0.114 0.000 1.130 176 W HN 0.241 nan 8.180 nan 0.000 0.541 177 S N 0.237 116.155 115.700 0.363 0.000 2.447 177 S HA -0.060 4.409 4.470 -0.000 0.000 0.233 177 S C 0.761 175.607 174.600 0.410 0.000 1.006 177 S CA 0.510 58.901 58.200 0.318 0.000 0.957 177 S CB -0.272 63.029 63.200 0.169 0.000 0.773 177 S HN 0.127 nan 8.310 nan 0.000 0.507 178 K N 1.428 121.979 120.400 0.252 0.000 2.276 178 K HA 0.617 4.937 4.320 -0.000 0.000 0.285 178 K C 0.160 176.772 176.600 0.021 0.000 1.062 178 K CA 0.108 56.465 56.287 0.117 0.000 0.918 178 K CB 1.191 33.649 32.500 -0.071 0.000 1.055 178 K HN 0.445 nan 8.250 nan 0.000 0.477 179 G N 1.557 110.298 108.800 -0.098 0.000 2.428 179 G HA2 0.131 4.091 3.960 -0.000 0.000 0.304 179 G HA3 0.131 4.091 3.960 -0.000 0.000 0.304 179 G C -1.800 172.853 174.900 -0.412 0.000 1.303 179 G CA -0.649 44.234 45.100 -0.361 0.000 0.825 179 G HN 0.415 nan 8.290 nan 0.000 0.484 180 E N -0.180 119.814 120.200 -0.343 0.000 2.055 180 E HA 0.493 4.843 4.350 -0.000 0.000 0.274 180 E C -0.541 175.880 176.600 -0.298 0.000 0.949 180 E CA -0.807 55.467 56.400 -0.211 0.000 0.775 180 E CB 0.430 30.023 29.700 -0.178 0.000 1.097 180 E HN 0.456 nan 8.360 nan 0.000 0.404 181 W N 2.762 124.161 121.300 0.164 0.000 2.862 181 W HA 0.247 4.907 4.660 0.000 0.000 0.376 181 W C 0.149 176.723 176.519 0.092 0.000 1.028 181 W CA -0.445 56.974 57.345 0.122 0.000 1.757 181 W CB 0.997 30.508 29.460 0.084 0.000 1.128 181 W HN 0.420 nan 8.180 nan 0.000 0.566 182 D N 0.042 120.589 120.400 0.246 0.000 2.388 182 D HA 0.128 4.768 4.640 -0.000 0.000 0.221 182 D C 0.027 176.407 176.300 0.132 0.000 1.133 182 D CA 0.248 54.352 54.000 0.173 0.000 0.831 182 D CB -0.308 40.573 40.800 0.136 0.000 0.962 182 D HN -0.049 nan 8.370 nan 0.000 0.502 183 c N 1.072 119.758 118.600 0.144 0.000 2.341 183 c HA 0.741 5.311 4.570 -0.000 0.000 0.338 183 c C 0.001 174.175 174.090 0.139 0.000 1.257 183 c CA -0.859 55.542 56.329 0.120 0.000 1.883 183 c CB 0.320 42.894 42.510 0.105 0.000 2.334 183 c HN 0.268 nan 8.230 nan 0.000 0.524 184 L N 2.830 124.122 121.223 0.116 0.000 2.614 184 L HA 0.645 4.985 4.340 -0.000 0.000 0.264 184 L C -0.529 176.402 176.870 0.102 0.000 0.940 184 L CA 0.031 54.942 54.840 0.118 0.000 0.903 184 L CB 1.132 43.254 42.059 0.105 0.000 1.306 184 L HN 0.808 nan 8.230 nan 0.000 0.410 185 A N 4.264 127.153 122.820 0.114 0.000 2.253 185 A HA 0.869 5.189 4.320 -0.000 0.000 0.316 185 A C 0.077 177.727 177.584 0.110 0.000 1.327 185 A CA 0.103 52.203 52.037 0.104 0.000 0.917 185 A CB 0.626 19.691 19.000 0.107 0.000 1.162 185 A HN 1.022 nan 8.150 nan 0.000 0.535 186 A N 2.194 125.066 122.820 0.086 0.000 2.340 186 A HA 0.515 4.835 4.320 -0.000 0.000 0.268 186 A C 1.449 179.078 177.584 0.075 0.000 1.100 186 A CA 0.163 52.245 52.037 0.075 0.000 0.803 186 A CB 0.054 19.086 19.000 0.053 0.000 1.043 186 A HN 1.625 nan 8.150 nan 0.000 0.488 187 S N 1.851 117.588 115.700 0.062 0.000 2.413 187 S HA -0.235 4.235 4.470 -0.000 0.000 0.237 187 S C 1.916 176.544 174.600 0.046 0.000 1.044 187 S CA 1.904 60.136 58.200 0.053 0.000 1.024 187 S CB -0.749 62.446 63.200 -0.009 0.000 0.829 187 S HN 0.747 nan 8.310 nan 0.000 0.475 188 S N 2.456 118.178 115.700 0.036 0.000 2.378 188 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 188 S C 1.787 176.410 174.600 0.038 0.000 1.052 188 S CA 1.920 60.139 58.200 0.031 0.000 1.084 188 S CB -0.516 62.701 63.200 0.028 0.000 0.950 188 S HN 0.746 nan 8.310 nan 0.000 0.440 189 E N 0.565 120.793 120.200 0.048 0.000 2.482 189 E HA 0.107 4.457 4.350 -0.000 0.000 0.196 189 E C -0.099 176.533 176.600 0.053 0.000 1.047 189 E CA 0.193 56.621 56.400 0.048 0.000 0.869 189 E CB -0.109 29.622 29.700 0.051 0.000 0.836 189 E HN 0.462 nan 8.360 nan 0.000 0.520 190 L N -0.070 121.192 121.223 0.065 0.000 2.343 190 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 190 L C 0.306 177.212 176.870 0.060 0.000 1.056 190 L CA -0.546 54.340 54.840 0.076 0.000 0.804 190 L CB 1.604 43.738 42.059 0.125 0.000 1.203 190 L HN -0.130 nan 8.230 nan 0.000 0.440 195 D N 1.751 122.147 120.400 -0.005 0.000 2.382 195 D HA 0.347 4.987 4.640 -0.000 0.000 0.259 195 D C -0.111 176.190 176.300 0.002 0.000 1.224 195 D CA 0.070 54.066 54.000 -0.007 0.000 0.894 195 D CB 0.996 41.790 40.800 -0.009 0.000 1.127 195 D HN 0.431 nan 8.370 nan 0.000 0.487 196 L N 1.522 122.748 121.223 0.005 0.000 2.334 196 L HA 0.285 4.625 4.340 -0.000 0.000 0.272 196 L C 0.501 177.381 176.870 0.017 0.000 1.020 196 L CA -0.473 54.376 54.840 0.015 0.000 0.812 196 L CB 1.787 43.860 42.059 0.022 0.000 1.264 196 L HN 0.192 nan 8.230 nan 0.000 0.439 197 T N 3.842 118.409 114.554 0.023 0.000 2.801 197 T HA 0.512 4.862 4.350 -0.000 0.000 0.306 197 T C -0.351 174.370 174.700 0.035 0.000 1.020 197 T CA -0.347 61.770 62.100 0.027 0.000 0.948 197 T CB 0.098 68.980 68.868 0.024 0.000 0.962 197 T HN 0.218 nan 8.240 nan 0.000 0.465 198 L N 4.036 125.284 121.223 0.042 0.000 2.295 198 L HA 0.649 4.989 4.340 -0.000 0.000 0.285 198 L C 0.821 177.722 176.870 0.051 0.000 1.035 198 L CA -0.876 53.995 54.840 0.051 0.000 0.806 198 L CB 1.370 43.467 42.059 0.064 0.000 1.214 198 L HN 0.604 nan 8.230 nan 0.000 0.426 199 T N -1.381 113.201 114.554 0.047 0.000 2.924 199 T HA 0.600 4.950 4.350 -0.000 0.000 0.291 199 T C -0.758 173.965 174.700 0.038 0.000 1.045 199 T CA -0.825 61.299 62.100 0.039 0.000 1.015 199 T CB 2.031 70.917 68.868 0.031 0.000 1.103 199 T HN 0.672 nan 8.240 nan 0.000 0.496 200 c N 2.303 120.917 118.600 0.023 0.000 2.727 200 c HA 0.590 5.160 4.570 -0.000 0.000 0.369 200 c C -0.185 173.895 174.090 -0.017 0.000 1.067 200 c CA -0.266 56.070 56.329 0.012 0.000 1.273 200 c CB -0.103 42.414 42.510 0.011 0.000 1.778 200 c HN 1.053 nan 8.230 nan 0.000 0.467 201 T N 6.788 121.336 114.554 -0.010 0.000 2.761 201 T HA 0.348 4.698 4.350 -0.000 0.000 0.296 201 T C 0.311 174.980 174.700 -0.051 0.000 0.934 201 T CA 0.184 62.269 62.100 -0.024 0.000 1.091 201 T CB 0.253 69.120 68.868 -0.002 0.000 0.896 201 T HN 0.594 nan 8.240 nan 0.000 0.515 202 I N 4.206 124.716 120.570 -0.100 0.000 2.389 202 I HA 0.143 4.313 4.170 -0.000 0.000 0.295 202 I C 0.327 176.413 176.117 -0.051 0.000 1.117 202 I CA 0.166 61.371 61.300 -0.158 0.000 1.317 202 I CB 0.102 37.905 38.000 -0.328 0.000 1.431 202 I HN 0.494 nan 8.210 nan 0.000 0.521 203 D N 7.001 127.402 120.400 0.003 0.000 2.386 203 D HA 0.277 4.917 4.640 -0.000 0.000 0.247 203 D C -0.682 175.665 176.300 0.079 0.000 1.336 203 D CA -0.298 53.727 54.000 0.042 0.000 0.976 203 D CB 1.261 42.079 40.800 0.031 0.000 1.257 203 D HN 0.289 nan 8.370 nan 0.000 0.570 204 E N 1.882 122.145 120.200 0.105 0.000 2.277 204 E HA 0.249 4.599 4.350 -0.000 0.000 0.266 204 E C 0.418 177.056 176.600 0.064 0.000 0.901 204 E CA -0.532 55.931 56.400 0.105 0.000 0.782 204 E CB 1.836 31.624 29.700 0.147 0.000 1.228 204 E HN 0.381 nan 8.360 nan 0.000 0.424 205 D N 0.655 121.086 120.400 0.052 0.000 2.149 205 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 205 D C 0.602 176.915 176.300 0.022 0.000 0.972 205 D CA 1.255 55.276 54.000 0.036 0.000 0.835 205 D CB 0.297 41.120 40.800 0.038 0.000 0.966 205 D HN 0.415 nan 8.370 nan 0.000 0.476 206 D N -0.619 119.787 120.400 0.011 0.000 2.398 206 D HA -0.012 4.628 4.640 -0.000 0.000 0.210 206 D C -0.134 176.157 176.300 -0.015 0.000 1.094 206 D CA -0.099 53.897 54.000 -0.007 0.000 0.839 206 D CB 0.133 40.921 40.800 -0.019 0.000 0.963 206 D HN -0.222 nan 8.370 nan 0.000 0.506 207 D N 0.667 121.067 120.400 0.001 0.000 2.907 207 D HA -0.190 4.450 4.640 -0.000 0.000 0.226 207 D C 1.069 177.348 176.300 -0.034 0.000 1.141 207 D CA 1.086 55.091 54.000 0.008 0.000 0.779 207 D CB -1.429 39.376 40.800 0.007 0.000 1.095 207 D HN 0.661 nan 8.370 nan 0.000 0.430 208 K N -0.632 119.701 120.400 -0.111 0.000 2.281 208 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 208 K C 1.484 177.850 176.600 -0.389 0.000 1.046 208 K CA 1.060 57.178 56.287 -0.280 0.000 0.938 208 K CB -0.262 31.985 32.500 -0.421 0.000 0.737 208 K HN 0.177 nan 8.250 nan 0.000 0.458 209 F N 1.314 121.228 119.950 -0.060 0.000 2.765 209 F HA 0.187 4.714 4.527 -0.000 0.000 0.302 209 F C -0.196 175.570 175.800 -0.057 0.000 1.111 209 F CA -0.545 57.412 58.000 -0.071 0.000 1.359 209 F CB 0.063 39.014 39.000 -0.083 0.000 1.097 209 F HN -0.051 nan 8.300 nan 0.000 0.577 210 N N 1.997 120.739 118.700 0.070 0.000 2.609 210 N HA 0.340 5.080 4.740 -0.000 0.000 0.234 210 N C -0.631 174.873 175.510 -0.011 0.000 1.001 210 N CA -0.202 52.867 53.050 0.030 0.000 0.926 210 N CB 0.770 39.271 38.487 0.024 0.000 1.130 210 N HN 0.251 nan 8.380 nan 0.000 0.510 211 Q N -1.510 118.280 119.800 -0.017 0.000 2.630 211 Q HA 0.575 4.915 4.340 -0.000 0.000 0.295 211 Q C -0.077 175.901 176.000 -0.036 0.000 0.944 211 Q CA -0.926 54.851 55.803 -0.043 0.000 0.766 211 Q CB 0.470 29.159 28.738 -0.083 0.000 1.471 211 Q HN 0.161 nan 8.270 nan 0.000 0.416 212 T N -3.886 110.642 114.554 -0.044 0.000 2.975 212 T HA 0.479 4.829 4.350 -0.000 0.000 0.257 212 T C 1.222 175.894 174.700 -0.047 0.000 1.003 212 T CA 0.386 62.463 62.100 -0.038 0.000 0.932 212 T CB 0.321 69.171 68.868 -0.031 0.000 1.087 212 T HN 0.628 nan 8.240 nan 0.000 0.512 213 A N 2.303 125.086 122.820 -0.061 0.000 1.903 213 A HA 0.320 4.640 4.320 -0.000 0.000 0.213 213 A C 1.268 178.803 177.584 -0.081 0.000 1.185 213 A CA 0.179 52.175 52.037 -0.069 0.000 0.628 213 A CB 0.025 18.978 19.000 -0.078 0.000 0.830 213 A HN 0.466 nan 8.150 nan 0.000 0.446 214 R N 0.159 120.600 120.500 -0.098 0.000 2.837 214 R HA 0.423 4.763 4.340 -0.000 0.000 0.271 214 R C -1.698 174.539 176.300 -0.104 0.000 0.993 214 R CA -0.970 55.057 56.100 -0.120 0.000 0.931 214 R CB 0.558 30.750 30.300 -0.180 0.000 1.206 214 R HN 0.106 nan 8.270 nan 0.000 0.474 215 D N 0.731 121.067 120.400 -0.107 0.000 2.361 215 D HA 0.191 4.831 4.640 -0.000 0.000 0.239 215 D C -0.227 176.006 176.300 -0.112 0.000 1.200 215 D CA 0.016 53.961 54.000 -0.092 0.000 0.915 215 D CB 0.985 41.737 40.800 -0.079 0.000 1.170 215 D HN 0.034 nan 8.370 nan 0.000 0.444 216 V N 1.210 121.065 119.914 -0.098 0.000 2.487 216 V HA 0.193 4.313 4.120 -0.000 0.000 0.298 216 V C -0.011 175.972 176.094 -0.185 0.000 1.028 216 V CA -0.746 61.492 62.300 -0.103 0.000 0.860 216 V CB 1.625 33.420 31.823 -0.046 0.000 0.991 216 V HN 0.373 nan 8.190 nan 0.000 0.427 217 Q N 3.430 123.126 119.800 -0.173 0.000 2.278 217 Q HA 0.671 5.011 4.340 -0.000 0.000 0.257 217 Q C -1.485 174.235 176.000 -0.468 0.000 0.928 217 Q CA -0.318 55.332 55.803 -0.255 0.000 0.932 217 Q CB 1.767 30.502 28.738 -0.006 0.000 1.221 217 Q HN 0.624 nan 8.270 nan 0.000 0.434 218 V N 3.213 122.627 119.914 -0.834 0.000 2.656 218 V HA 0.915 5.035 4.120 -0.000 0.000 0.307 218 V C 0.307 175.743 176.094 -1.097 0.000 1.051 218 V CA -0.144 61.529 62.300 -1.045 0.000 0.893 218 V CB 1.570 32.671 31.823 -1.203 0.000 0.999 218 V HN 0.975 nan 8.190 nan 0.000 0.426 219 G N 2.947 111.170 108.800 -0.961 0.000 2.500 219 G HA2 0.677 4.637 3.960 -0.000 0.000 0.299 219 G HA3 0.677 4.637 3.960 -0.000 0.000 0.299 219 G C -1.975 172.790 174.900 -0.225 0.000 1.242 219 G CA -0.379 44.405 45.100 -0.527 0.000 0.859 219 G HN 0.739 nan 8.290 nan 0.000 0.481 220 I N 0.582 121.210 120.570 0.097 0.000 2.656 220 I HA 0.597 4.767 4.170 -0.000 0.000 0.292 220 I C -1.024 175.296 176.117 0.339 0.000 1.144 220 I CA -0.772 60.700 61.300 0.287 0.000 1.038 220 I CB 2.137 40.296 38.000 0.265 0.000 1.244 220 I HN 0.850 nan 8.210 nan 0.000 0.420 221 Q N 6.279 126.320 119.800 0.401 0.000 2.456 221 Q HA 0.821 5.161 4.340 -0.000 0.000 0.283 221 Q C -1.594 174.591 176.000 0.309 0.000 1.084 221 Q CA -1.099 54.883 55.803 0.298 0.000 0.801 221 Q CB 2.218 31.062 28.738 0.177 0.000 1.434 221 Q HN 0.675 nan 8.270 nan 0.000 0.419 222 A N 1.931 124.954 122.820 0.338 0.000 2.316 222 A HA 0.604 4.924 4.320 -0.000 0.000 0.284 222 A C -0.744 176.973 177.584 0.222 0.000 1.115 222 A CA -0.540 51.717 52.037 0.366 0.000 0.812 222 A CB 0.577 19.869 19.000 0.486 0.000 1.064 222 A HN 0.526 nan 8.150 nan 0.000 0.489 223 K N 0.944 121.457 120.400 0.188 0.000 2.471 223 K HA 0.678 4.998 4.320 -0.000 0.000 0.252 223 K C 0.280 176.913 176.600 0.055 0.000 0.938 223 K CA 0.288 56.632 56.287 0.095 0.000 0.796 223 K CB 1.590 34.137 32.500 0.078 0.000 1.161 223 K HN 1.578 nan 8.250 nan 0.000 0.425 224 G N 1.217 110.031 108.800 0.024 0.000 2.348 224 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.199 224 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.199 224 G C -1.041 173.852 174.900 -0.012 0.000 1.235 224 G CA -0.648 44.448 45.100 -0.006 0.000 1.264 224 G HN 0.312 nan 8.290 nan 0.000 0.543 225 T N 4.021 118.553 114.554 -0.037 0.000 3.378 225 T HA 0.592 4.942 4.350 -0.000 0.000 0.359 225 T C -2.245 172.417 174.700 -0.062 0.000 1.815 225 T CA -0.384 61.694 62.100 -0.035 0.000 1.509 225 T CB 1.387 70.232 68.868 -0.037 0.000 1.049 225 T HN 0.552 nan 8.240 nan 0.000 0.705 226 P HA 0.720 nan 4.420 nan 0.000 0.274 226 P C -0.781 176.517 177.300 -0.003 0.000 1.256 226 P CA -0.462 62.599 63.100 -0.064 0.000 0.795 226 P CB 1.031 32.813 31.700 0.136 0.000 1.038 227 A N -1.097 121.735 122.820 0.020 0.000 2.564 227 A HA 0.734 5.054 4.320 -0.000 0.000 0.291 227 A C -0.039 177.642 177.584 0.162 0.000 1.102 227 A CA -0.086 51.995 52.037 0.072 0.000 0.660 227 A CB 0.846 19.853 19.000 0.012 0.000 1.283 227 A HN 0.948 nan 8.150 nan 0.000 0.430 228 G N -0.736 108.126 108.800 0.103 0.000 2.593 228 G HA2 0.384 4.344 3.960 -0.000 0.000 0.237 228 G HA3 0.384 4.344 3.960 -0.000 0.000 0.237 228 G C 0.243 175.159 174.900 0.026 0.000 1.312 228 G CA 0.565 45.715 45.100 0.084 0.000 0.896 228 G HN 2.752 nan 8.290 nan 0.000 0.574 229 T N -1.954 112.564 114.554 -0.060 0.000 2.916 229 T HA 0.751 5.101 4.350 -0.000 0.000 0.292 229 T C -0.242 174.195 174.700 -0.439 0.000 1.055 229 T CA -0.834 61.117 62.100 -0.248 0.000 1.009 229 T CB 2.052 70.810 68.868 -0.184 0.000 1.118 229 T HN 1.087 nan 8.240 nan 0.000 0.497 230 I N 1.720 121.847 120.570 -0.738 0.000 2.509 230 I HA 0.427 4.597 4.170 -0.000 0.000 0.293 230 I C -0.298 175.530 176.117 -0.482 0.000 1.020 230 I CA -0.639 60.223 61.300 -0.731 0.000 1.088 230 I CB 2.032 39.416 38.000 -1.027 0.000 1.267 230 I HN 0.782 nan 8.210 nan 0.000 0.430 231 T N 6.701 121.086 114.554 -0.282 0.000 2.809 231 T HA 0.601 4.951 4.350 -0.000 0.000 0.284 231 T C -0.113 174.504 174.700 -0.138 0.000 0.992 231 T CA -0.296 61.694 62.100 -0.184 0.000 0.957 231 T CB 1.237 70.017 68.868 -0.146 0.000 0.942 231 T HN 0.246 nan 8.240 nan 0.000 0.439 232 I N 3.451 123.933 120.570 -0.147 0.000 2.304 232 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 232 I C 1.331 177.352 176.117 -0.160 0.000 1.018 232 I CA -0.416 60.801 61.300 -0.138 0.000 1.260 232 I CB 1.226 39.124 38.000 -0.170 0.000 1.390 232 I HN 0.494 nan 8.210 nan 0.000 0.475 233 K N 3.247 123.591 120.400 -0.093 0.000 2.166 233 K HA 0.123 4.443 4.320 -0.000 0.000 0.201 233 K C 0.489 177.054 176.600 -0.058 0.000 1.052 233 K CA 0.681 56.924 56.287 -0.074 0.000 0.969 233 K CB 0.218 32.690 32.500 -0.046 0.000 0.761 233 K HN 0.780 nan 8.250 nan 0.000 0.459 234 S N -0.467 115.214 115.700 -0.032 0.000 2.547 234 S HA 0.501 4.971 4.470 -0.000 0.000 0.270 234 S C -1.049 173.573 174.600 0.037 0.000 1.150 234 S CA -1.004 57.195 58.200 -0.002 0.000 0.850 234 S CB 2.103 65.303 63.200 0.000 0.000 1.118 234 S HN -0.151 nan 8.310 nan 0.000 0.461 235 V N 1.879 121.824 119.914 0.052 0.000 2.686 235 V HA 0.801 4.921 4.120 -0.000 0.000 0.306 235 V C -0.409 175.707 176.094 0.036 0.000 1.065 235 V CA -0.351 61.996 62.300 0.078 0.000 0.894 235 V CB 1.794 33.708 31.823 0.151 0.000 1.004 235 V HN 1.218 nan 8.190 nan 0.000 0.424 236 T N 2.055 116.636 114.554 0.045 0.000 2.876 236 T HA 0.839 5.189 4.350 -0.000 0.000 0.289 236 T C -0.815 173.908 174.700 0.038 0.000 1.014 236 T CA -0.560 61.558 62.100 0.030 0.000 0.986 236 T CB 1.998 70.881 68.868 0.025 0.000 1.021 236 T HN 0.392 nan 8.240 nan 0.000 0.458 237 I N 2.393 122.981 120.570 0.031 0.000 2.411 237 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 237 I C -0.144 175.981 176.117 0.013 0.000 1.012 237 I CA -0.747 60.567 61.300 0.023 0.000 1.119 237 I CB 1.933 39.951 38.000 0.029 0.000 1.261 237 I HN 0.694 nan 8.210 nan 0.000 0.448 238 T N 6.864 121.423 114.554 0.009 0.000 2.794 238 T HA 0.365 4.715 4.350 -0.000 0.000 0.304 238 T C 0.172 174.875 174.700 0.004 0.000 0.973 238 T CA -0.394 61.713 62.100 0.012 0.000 0.972 238 T CB 0.292 69.170 68.868 0.018 0.000 0.952 238 T HN 0.124 nan 8.240 nan 0.000 0.509 244 Y N 0.612 120.919 120.300 0.012 0.000 2.485 244 Y HA 0.751 5.301 4.550 -0.000 0.000 0.345 244 Y C -0.045 175.863 175.900 0.015 0.000 0.998 244 Y CA -0.116 57.987 58.100 0.004 0.000 1.059 244 Y CB 2.076 40.541 38.460 0.009 0.000 1.234 244 Y HN 1.073 nan 8.280 nan 0.000 0.461 245 S N 3.343 118.580 115.700 -0.771 0.000 2.521 245 S HA 0.679 5.149 4.470 -0.000 0.000 0.295 245 S C 0.183 174.213 174.600 -0.951 0.000 1.098 245 S CA -0.075 57.764 58.200 -0.602 0.000 0.999 245 S CB 1.307 64.336 63.200 -0.285 0.000 1.034 245 S HN 1.026 nan 8.310 nan 0.000 0.483 246 A N 3.459 126.005 122.820 -0.456 0.000 2.206 246 A HA 0.192 4.512 4.320 -0.000 0.000 0.211 246 A C 0.789 178.291 177.584 -0.137 0.000 1.158 246 A CA 0.403 52.319 52.037 -0.202 0.000 0.761 246 A CB -0.601 18.405 19.000 0.010 0.000 0.801 246 A HN 1.006 nan 8.150 nan 0.000 0.473 247 N N -0.932 117.681 118.700 -0.146 0.000 2.727 247 N HA -0.130 4.610 4.740 -0.000 0.000 0.249 247 N C -0.662 174.822 175.510 -0.045 0.000 1.048 247 N CA 1.075 54.073 53.050 -0.088 0.000 0.714 247 N CB -1.543 36.890 38.487 -0.090 0.000 0.959 247 N HN 0.251 nan 8.380 nan 0.000 0.544 248 V N 0.630 120.532 119.914 -0.019 0.000 2.334 248 V HA 0.118 4.238 4.120 -0.000 0.000 0.281 248 V C 1.300 177.417 176.094 0.037 0.000 1.016 248 V CA -0.552 61.756 62.300 0.014 0.000 0.832 248 V CB 1.968 33.791 31.823 0.000 0.000 0.999 248 V HN 0.073 nan 8.190 nan 0.000 0.439 249 D N 2.204 122.558 120.400 -0.078 0.000 2.091 249 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 249 D C 0.461 176.371 176.300 -0.651 0.000 0.980 249 D CA 1.483 55.285 54.000 -0.330 0.000 0.831 249 D CB 0.263 40.898 40.800 -0.275 0.000 0.987 249 D HN 0.670 nan 8.370 nan 0.000 0.460 250 H N -0.124 118.936 119.070 -0.017 0.000 3.239 250 H HA 0.108 4.664 4.556 -0.000 0.000 0.320 250 H C 0.615 175.959 175.328 0.027 0.000 1.074 250 H CA -0.533 55.479 56.048 -0.060 0.000 1.553 250 H CB 1.325 31.024 29.762 -0.105 0.000 1.752 250 H HN -0.036 nan 8.280 nan 0.000 0.513 251 L N 4.158 125.518 121.223 0.229 0.000 2.013 251 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 251 L C 2.690 179.500 176.870 -0.100 0.000 1.073 251 L CA 1.953 56.748 54.840 -0.074 0.000 0.753 251 L CB -0.232 41.584 42.059 -0.406 0.000 0.890 251 L HN 0.577 nan 8.230 nan 0.000 0.432 252 R N -1.277 119.161 120.500 -0.104 0.000 2.139 252 R HA -0.178 4.162 4.340 -0.000 0.000 0.243 252 R C 1.330 177.584 176.300 -0.077 0.000 1.145 252 R CA 1.766 57.813 56.100 -0.087 0.000 0.976 252 R CB -1.109 29.159 30.300 -0.053 0.000 0.866 252 R HN 0.322 nan 8.270 nan 0.000 0.449 253 D N 0.620 121.002 120.400 -0.031 0.000 2.363 253 D HA 0.032 4.672 4.640 -0.000 0.000 0.226 253 D C 1.432 177.719 176.300 -0.022 0.000 1.020 253 D CA 0.655 54.638 54.000 -0.029 0.000 0.892 253 D CB 0.205 41.010 40.800 0.008 0.000 0.900 253 D HN 0.333 nan 8.370 nan 0.000 0.531 254 L N -0.013 121.200 121.223 -0.017 0.000 2.585 254 L HA 0.265 4.605 4.340 -0.000 0.000 0.226 254 L C 0.957 177.828 176.870 0.001 0.000 1.113 254 L CA -0.303 54.542 54.840 0.009 0.000 0.876 254 L CB 0.008 42.091 42.059 0.040 0.000 1.072 254 L HN -0.147 nan 8.230 nan 0.000 0.468 255 A N 1.832 124.598 122.820 -0.090 0.000 2.548 255 A HA 0.131 4.451 4.320 -0.000 0.000 0.247 255 A C -1.115 176.426 177.584 -0.072 0.000 1.067 255 A CA -0.708 51.206 52.037 -0.205 0.000 0.757 255 A CB -0.231 18.343 19.000 -0.710 0.000 0.996 255 A HN 0.072 nan 8.150 nan 0.000 0.504 256 P HA -0.000 nan 4.420 nan 0.000 0.236 256 P C 0.330 177.701 177.300 0.118 0.000 1.177 256 P CA 1.184 64.349 63.100 0.108 0.000 0.773 256 P CB 0.087 31.878 31.700 0.152 0.000 0.878 257 S N -1.394 114.407 115.700 0.167 0.000 2.806 257 S HA 0.366 4.836 4.470 -0.000 0.000 0.306 257 S C -0.879 173.765 174.600 0.073 0.000 1.167 257 S CA -0.738 57.558 58.200 0.160 0.000 0.847 257 S CB 0.930 64.281 63.200 0.251 0.000 1.216 257 S HN -0.237 nan 8.310 nan 0.000 0.532 258 D N 1.131 121.595 120.400 0.105 0.000 2.470 258 D HA 0.447 5.087 4.640 -0.000 0.000 0.226 258 D C -0.823 175.577 176.300 0.166 0.000 1.196 258 D CA -0.249 53.780 54.000 0.049 0.000 0.979 258 D CB -1.106 39.724 40.800 0.050 0.000 1.059 258 D HN 0.455 nan 8.370 nan 0.000 0.515 259 F N 1.160 121.144 119.950 0.057 0.000 2.601 259 F HA 0.692 5.219 4.527 -0.000 0.000 0.309 259 F C -2.821 172.995 175.800 0.027 0.000 1.089 259 F CA -2.445 55.587 58.000 0.054 0.000 0.940 259 F CB 0.628 39.699 39.000 0.119 0.000 1.273 259 F HN -0.115 nan 8.300 nan 0.000 0.450 260 P HA 0.281 nan 4.420 nan 0.000 0.275 260 P C -0.807 176.566 177.300 0.123 0.000 1.228 260 P CA -0.163 62.915 63.100 -0.036 0.000 0.786 260 P CB 1.459 32.945 31.700 -0.358 0.000 0.927 261 I N 1.930 122.581 120.570 0.136 0.000 2.354 261 I HA 0.447 4.617 4.170 -0.000 0.000 0.286 261 I C 0.842 177.228 176.117 0.450 0.000 1.007 261 I CA -0.075 61.386 61.300 0.268 0.000 1.167 261 I CB 0.778 38.842 38.000 0.107 0.000 1.320 261 I HN 0.464 nan 8.210 nan 0.000 0.458 262 G N 4.604 113.693 108.800 0.482 0.000 2.630 262 G HA2 0.703 4.663 3.960 -0.000 0.000 0.296 262 G HA3 0.703 4.663 3.960 -0.000 0.000 0.296 262 G C -1.657 173.256 174.900 0.021 0.000 1.285 262 G CA -0.625 44.694 45.100 0.365 0.000 0.958 262 G HN 0.334 nan 8.290 nan 0.000 0.479 263 V N -0.534 119.210 119.914 -0.282 0.000 2.932 263 V HA 0.748 4.868 4.120 -0.000 0.000 0.307 263 V C -0.251 175.630 176.094 -0.356 0.000 1.147 263 V CA -0.430 61.555 62.300 -0.524 0.000 0.951 263 V CB 1.760 32.845 31.823 -1.229 0.000 1.031 263 V HN 1.467 nan 8.190 nan 0.000 0.426 264 A N 5.517 128.091 122.820 -0.410 0.000 2.366 264 A HA 0.741 5.061 4.320 -0.000 0.000 0.272 264 A C -0.203 177.041 177.584 -0.566 0.000 1.135 264 A CA 0.144 51.798 52.037 -0.640 0.000 0.804 264 A CB 0.803 18.963 19.000 -1.400 0.000 1.064 264 A HN 1.807 nan 8.150 nan 0.000 0.499 265 V N 0.564 120.175 119.914 -0.505 0.000 2.881 265 V HA 0.805 4.925 4.120 -0.000 0.000 0.316 265 V C 0.237 176.072 176.094 -0.432 0.000 1.070 265 V CA -0.672 61.385 62.300 -0.405 0.000 0.976 265 V CB 1.550 33.176 31.823 -0.329 0.000 1.038 265 V HN 0.744 nan 8.190 nan 0.000 0.446 266 S N 2.212 117.733 115.700 -0.299 0.000 2.616 266 S HA 0.579 5.048 4.470 -0.000 0.000 0.277 266 S C -0.233 174.221 174.600 -0.243 0.000 1.234 266 S CA -0.439 57.621 58.200 -0.233 0.000 1.028 266 S CB 1.088 64.236 63.200 -0.087 0.000 0.988 266 S HN 0.975 nan 8.310 nan 0.000 0.522 267 N N -0.230 118.339 118.700 -0.218 0.000 3.464 267 N HA 0.246 4.986 4.740 -0.000 0.000 0.335 267 N C 1.026 176.483 175.510 -0.088 0.000 1.489 267 N CA -0.387 52.547 53.050 -0.193 0.000 0.652 267 N CB -0.179 38.141 38.487 -0.279 0.000 2.334 267 N HN 0.566 nan 8.380 nan 0.000 0.560 268 T N -1.186 113.342 114.554 -0.045 0.000 3.098 268 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 268 T C 0.788 175.514 174.700 0.043 0.000 1.145 268 T CA 1.003 63.110 62.100 0.012 0.000 1.092 268 T CB -0.606 68.290 68.868 0.048 0.000 0.908 268 T HN 0.535 nan 8.240 nan 0.000 0.526 269 D N 0.878 121.298 120.400 0.034 0.000 2.371 269 D HA -0.003 4.637 4.640 -0.000 0.000 0.221 269 D C 0.620 176.960 176.300 0.067 0.000 0.986 269 D CA 0.164 54.215 54.000 0.086 0.000 0.899 269 D CB 0.008 40.852 40.800 0.074 0.000 0.902 269 D HN 0.418 nan 8.370 nan 0.000 0.530 270 S N -0.841 114.884 115.700 0.042 0.000 2.707 270 S HA 0.548 5.018 4.470 -0.000 0.000 0.303 270 S C 0.614 175.232 174.600 0.031 0.000 1.132 270 S CA -0.202 58.038 58.200 0.066 0.000 1.046 270 S CB 1.499 64.772 63.200 0.121 0.000 1.004 270 S HN 0.157 nan 8.310 nan 0.000 0.483 271 A N 4.018 126.848 122.820 0.018 0.000 1.902 271 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 271 A C 1.991 179.528 177.584 -0.079 0.000 1.181 271 A CA 2.297 54.322 52.037 -0.020 0.000 0.623 271 A CB -1.136 17.856 19.000 -0.014 0.000 0.818 271 A HN 0.755 nan 8.150 nan 0.000 0.443 272 T N -1.887 112.588 114.554 -0.133 0.000 2.851 272 T HA -0.007 4.343 4.350 -0.000 0.000 0.262 272 T C 1.135 175.534 174.700 -0.503 0.000 1.043 272 T CA 1.345 63.223 62.100 -0.369 0.000 1.140 272 T CB -0.277 68.258 68.868 -0.555 0.000 0.872 272 T HN 0.551 nan 8.240 nan 0.000 0.446 273 Y N 0.916 121.214 120.300 -0.004 0.000 2.507 273 Y HA 0.388 4.938 4.550 -0.000 0.000 0.254 273 Y C 0.876 176.737 175.900 -0.065 0.000 1.171 273 Y CA -1.369 56.724 58.100 -0.011 0.000 1.238 273 Y CB -0.229 38.228 38.460 -0.005 0.000 1.148 273 Y HN 0.048 nan 8.280 nan 0.000 0.525 274 N N 2.080 120.778 118.700 -0.003 0.000 2.315 274 N HA -0.121 4.619 4.740 -0.000 0.000 0.270 274 N C 1.230 176.671 175.510 -0.114 0.000 1.329 274 N CA 0.207 53.218 53.050 -0.065 0.000 0.860 274 N CB 0.607 39.056 38.487 -0.062 0.000 1.095 274 N HN 0.357 nan 8.380 nan 0.000 0.487 275 L N 5.623 126.737 121.223 -0.181 0.000 2.021 275 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 275 L C 1.800 178.464 176.870 -0.344 0.000 1.074 275 L CA 1.817 56.481 54.840 -0.294 0.000 0.760 275 L CB -0.370 41.441 42.059 -0.414 0.000 0.889 275 L HN 0.738 nan 8.230 nan 0.000 0.433 276 L N -1.029 120.023 121.223 -0.285 0.000 2.376 276 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 276 L C 1.957 178.757 176.870 -0.117 0.000 1.133 276 L CA 1.329 56.034 54.840 -0.225 0.000 0.816 276 L CB -0.936 41.053 42.059 -0.117 0.000 0.933 276 L HN 0.579 nan 8.230 nan 0.000 0.449 277 T N -5.562 108.930 114.554 -0.103 0.000 3.010 277 T HA 0.062 4.412 4.350 -0.000 0.000 0.257 277 T C 0.782 175.435 174.700 -0.079 0.000 1.020 277 T CA -0.311 61.748 62.100 -0.069 0.000 0.938 277 T CB 0.019 68.855 68.868 -0.054 0.000 1.049 277 T HN 0.013 nan 8.240 nan 0.000 0.522 278 N N 2.118 120.756 118.700 -0.102 0.000 2.546 278 N HA 0.225 4.965 4.740 -0.000 0.000 0.238 278 N C 1.107 176.547 175.510 -0.116 0.000 0.984 278 N CA 0.134 53.120 53.050 -0.107 0.000 0.935 278 N CB 1.831 40.262 38.487 -0.093 0.000 1.122 278 N HN 0.345 nan 8.380 nan 0.000 0.510 279 S N 3.645 119.284 115.700 -0.102 0.000 2.423 279 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 279 S C 1.597 176.111 174.600 -0.142 0.000 1.014 279 S CA 0.549 58.699 58.200 -0.084 0.000 0.965 279 S CB 0.077 63.245 63.200 -0.053 0.000 0.785 279 S HN 0.562 nan 8.310 nan 0.000 0.495 280 R N 1.160 121.506 120.500 -0.256 0.000 2.092 280 R HA 0.036 4.376 4.340 -0.000 0.000 0.231 280 R C 2.359 178.372 176.300 -0.477 0.000 1.119 280 R CA 1.277 57.087 56.100 -0.482 0.000 0.970 280 R CB -0.273 29.495 30.300 -0.887 0.000 0.864 280 R HN 0.494 nan 8.270 nan 0.000 0.440 281 E N 1.162 121.183 120.200 -0.298 0.000 2.051 281 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 281 E C 2.050 178.609 176.600 -0.068 0.000 0.991 281 E CA 1.298 57.648 56.400 -0.083 0.000 0.799 281 E CB -0.094 29.595 29.700 -0.019 0.000 0.748 281 E HN 0.454 nan 8.360 nan 0.000 0.449 282 Q N 0.426 120.180 119.800 -0.078 0.000 2.096 282 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 282 Q C 2.199 178.281 176.000 0.137 0.000 0.982 282 Q CA 1.701 57.539 55.803 0.058 0.000 0.850 282 Q CB -0.249 28.566 28.738 0.128 0.000 0.901 282 Q HN 0.252 nan 8.270 nan 0.000 0.422 283 A N 0.249 123.085 122.820 0.027 0.000 1.877 283 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 283 A C 2.268 179.861 177.584 0.014 0.000 1.186 283 A CA 1.526 53.571 52.037 0.014 0.000 0.620 283 A CB -0.967 18.005 19.000 -0.047 0.000 0.822 283 A HN 0.295 nan 8.150 nan 0.000 0.443 284 V N -0.313 119.587 119.914 -0.023 0.000 2.358 284 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 284 V C 2.428 178.616 176.094 0.158 0.000 1.047 284 V CA 2.281 64.558 62.300 -0.040 0.000 1.035 284 V CB -0.342 31.329 31.823 -0.252 0.000 0.658 284 V HN 0.322 nan 8.190 nan 0.000 0.452 285 V N 0.118 120.163 119.914 0.218 0.000 2.261 285 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 285 V C 2.535 178.858 176.094 0.382 0.000 1.047 285 V CA 2.551 65.086 62.300 0.393 0.000 1.015 285 V CB -0.785 31.206 31.823 0.279 0.000 0.642 285 V HN 0.526 nan 8.190 nan 0.000 0.446 286 K N -0.104 120.469 120.400 0.287 0.000 2.152 286 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 286 K C 2.252 178.901 176.600 0.080 0.000 1.048 286 K CA 1.491 57.879 56.287 0.168 0.000 0.933 286 K CB -0.172 32.400 32.500 0.120 0.000 0.721 286 K HN 0.388 nan 8.250 nan 0.000 0.447 287 K N -0.039 120.379 120.400 0.030 0.000 2.062 287 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 287 K C 1.460 177.932 176.600 -0.213 0.000 1.051 287 K CA 1.210 57.422 56.287 -0.125 0.000 0.941 287 K CB 0.191 32.488 32.500 -0.338 0.000 0.719 287 K HN 0.238 nan 8.250 nan 0.000 0.440 288 H N -2.001 117.050 119.070 -0.030 0.000 3.058 288 H HA 0.182 4.738 4.556 -0.000 0.000 0.258 288 H C -0.379 174.617 175.328 -0.554 0.000 1.015 288 H CA 0.068 55.898 56.048 -0.363 0.000 1.210 288 H CB 0.565 29.949 29.762 -0.630 0.000 1.481 288 H HN -0.020 nan 8.280 nan 0.000 0.492 289 F N 1.241 121.288 119.950 0.162 0.000 2.598 289 F HA 0.218 4.745 4.527 -0.000 0.000 0.327 289 F C 0.753 176.608 175.800 0.093 0.000 1.057 289 F CA -0.995 57.081 58.000 0.125 0.000 0.957 289 F CB 1.270 40.356 39.000 0.144 0.000 1.278 289 F HN -0.082 nan 8.300 nan 0.000 0.484 290 N N -0.275 118.601 118.700 0.294 0.000 2.305 290 N HA 0.175 4.915 4.740 -0.000 0.000 0.248 290 N C -1.084 174.573 175.510 0.246 0.000 1.290 290 N CA -0.225 52.936 53.050 0.184 0.000 0.873 290 N CB -0.035 38.500 38.487 0.080 0.000 1.261 290 N HN 0.673 nan 8.380 nan 0.000 0.504 291 H N -0.339 118.826 119.070 0.157 0.000 3.086 291 H HA 0.630 5.186 4.556 -0.000 0.000 0.353 291 H C -1.953 173.444 175.328 0.115 0.000 1.134 291 H CA -0.519 55.600 56.048 0.117 0.000 1.248 291 H CB 1.029 30.861 29.762 0.118 0.000 1.878 291 H HN 0.052 nan 8.280 nan 0.000 0.527 292 L N 3.577 124.688 121.223 -0.188 0.000 2.388 292 L HA 0.638 4.978 4.340 -0.000 0.000 0.264 292 L C -0.578 176.239 176.870 -0.089 0.000 0.998 292 L CA -0.754 54.050 54.840 -0.059 0.000 0.817 292 L CB 2.659 44.830 42.059 0.187 0.000 1.338 292 L HN 0.628 nan 8.230 nan 0.000 0.414 293 T N 1.154 115.668 114.554 -0.067 0.000 2.841 293 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 293 T C -0.195 174.360 174.700 -0.241 0.000 1.000 293 T CA -0.527 61.535 62.100 -0.063 0.000 0.977 293 T CB 1.895 70.734 68.868 -0.050 0.000 0.979 293 T HN 0.638 nan 8.240 nan 0.000 0.446 294 A N 1.895 124.541 122.820 -0.291 0.000 2.409 294 A HA 0.582 4.902 4.320 -0.000 0.000 0.267 294 A C 1.531 178.896 177.584 -0.365 0.000 1.127 294 A CA -0.122 51.563 52.037 -0.587 0.000 0.795 294 A CB 0.037 18.686 19.000 -0.585 0.000 1.061 294 A HN 1.030 nan 8.150 nan 0.000 0.502 295 G N 1.166 109.682 108.800 -0.473 0.000 2.422 295 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 295 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 295 G C 0.938 175.787 174.900 -0.085 0.000 1.140 295 G CA 1.105 45.963 45.100 -0.403 0.000 0.775 295 G HN 0.728 nan 8.290 nan 0.000 0.545 296 N N -0.775 117.803 118.700 -0.203 0.000 2.160 296 N HA 0.022 4.762 4.740 -0.000 0.000 0.242 296 N C 1.986 177.083 175.510 -0.688 0.000 1.204 296 N CA 0.372 53.255 53.050 -0.277 0.000 0.813 296 N CB 0.396 38.736 38.487 -0.244 0.000 1.384 296 N HN 0.445 nan 8.380 nan 0.000 0.476 297 I N -1.355 118.872 120.570 -0.571 0.000 3.444 297 I HA 0.164 4.334 4.170 -0.000 0.000 0.287 297 I C 1.115 177.149 176.117 -0.138 0.000 1.302 297 I CA 0.815 61.807 61.300 -0.513 0.000 1.368 297 I CB -0.256 37.610 38.000 -0.223 0.000 1.048 297 I HN -0.104 nan 8.210 nan 0.000 0.487 298 M N 0.612 120.167 119.600 -0.074 0.000 2.475 298 M HA 0.296 4.776 4.480 -0.000 0.000 0.283 298 M C 0.332 176.745 176.300 0.188 0.000 1.165 298 M CA 0.031 55.408 55.300 0.130 0.000 0.976 298 M CB 0.261 32.932 32.600 0.119 0.000 1.428 298 M HN 0.108 nan 8.290 nan 0.000 0.495 299 K N 0.082 120.564 120.400 0.136 0.000 2.179 299 K HA 0.368 4.688 4.320 -0.000 0.000 0.238 299 K C 1.016 177.823 176.600 0.345 0.000 1.033 299 K CA -0.288 56.139 56.287 0.234 0.000 0.926 299 K CB 0.988 33.640 32.500 0.253 0.000 1.151 299 K HN 0.084 nan 8.250 nan 0.000 0.492 300 M N 0.322 120.079 119.600 0.261 0.000 2.064 300 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 300 M C 2.240 178.655 176.300 0.191 0.000 1.073 300 M CA 2.002 57.438 55.300 0.228 0.000 1.124 300 M CB -0.380 32.230 32.600 0.017 0.000 1.326 300 M HN 0.704 nan 8.290 nan 0.000 0.410 301 S N -0.438 115.292 115.700 0.049 0.000 2.453 301 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 301 S C 1.679 176.242 174.600 -0.062 0.000 1.005 301 S CA 0.661 58.827 58.200 -0.056 0.000 0.949 301 S CB -0.846 62.242 63.200 -0.187 0.000 0.774 301 S HN 0.437 nan 8.310 nan 0.000 0.510 302 Y N 1.700 122.025 120.300 0.043 0.000 2.200 302 Y HA 0.096 4.646 4.550 -0.000 0.000 0.290 302 Y C 2.794 178.731 175.900 0.061 0.000 1.137 302 Y CA 1.223 59.359 58.100 0.060 0.000 1.163 302 Y CB -0.430 38.082 38.460 0.087 0.000 0.988 302 Y HN 0.239 nan 8.280 nan 0.000 0.518 303 M N -1.039 118.723 119.600 0.269 0.000 2.334 303 M HA -0.063 4.417 4.480 -0.000 0.000 0.266 303 M C 0.571 176.863 176.300 -0.013 0.000 1.082 303 M CA 1.247 56.651 55.300 0.173 0.000 1.141 303 M CB -0.124 32.653 32.600 0.295 0.000 1.380 303 M HN 0.176 nan 8.290 nan 0.000 0.440 304 Q N 0.925 120.722 119.800 -0.005 0.000 3.244 304 Q HA 0.188 4.528 4.340 -0.000 0.000 0.249 304 Q C -2.051 173.909 176.000 -0.067 0.000 0.951 304 Q CA -1.426 54.230 55.803 -0.246 0.000 0.740 304 Q CB 1.741 30.271 28.738 -0.345 0.000 1.334 304 Q HN -0.000 nan 8.270 nan 0.000 0.448 305 P HA -0.096 nan 4.420 nan 0.000 0.218 305 P C 0.391 177.704 177.300 0.021 0.000 1.149 305 P CA 1.141 64.219 63.100 -0.036 0.000 0.817 305 P CB 0.301 31.964 31.700 -0.062 0.000 0.785 306 T N -3.998 110.524 114.554 -0.053 0.000 2.887 306 T HA 0.379 4.729 4.350 -0.000 0.000 0.292 306 T C -0.613 173.854 174.700 -0.389 0.000 1.087 306 T CA -1.052 60.993 62.100 -0.092 0.000 1.009 306 T CB 1.892 70.696 68.868 -0.107 0.000 1.203 306 T HN -0.120 nan 8.240 nan 0.000 0.518 307 E N -0.060 119.679 120.200 -0.769 0.000 2.351 307 E HA 0.385 4.735 4.350 -0.000 0.000 0.266 307 E C 1.408 177.715 176.600 -0.489 0.000 1.031 307 E CA 0.957 56.689 56.400 -1.115 0.000 0.911 307 E CB -0.502 28.463 29.700 -1.225 0.000 0.986 307 E HN 1.137 nan 8.360 nan 0.000 0.446 308 G N 4.351 112.928 108.800 -0.372 0.000 2.189 308 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 308 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 308 G C -0.153 174.712 174.900 -0.058 0.000 0.975 308 G CA 0.227 45.273 45.100 -0.090 0.000 0.644 308 G HN 0.636 nan 8.290 nan 0.000 0.537 309 N N 0.623 119.186 118.700 -0.227 0.000 2.609 309 N HA 0.513 5.253 4.740 -0.000 0.000 0.234 309 N C -0.595 174.747 175.510 -0.280 0.000 1.001 309 N CA -0.107 52.856 53.050 -0.145 0.000 0.926 309 N CB 0.507 38.921 38.487 -0.121 0.000 1.130 309 N HN 0.117 nan 8.380 nan 0.000 0.510 310 F N 0.890 120.715 119.950 -0.208 0.000 2.375 310 F HA 0.258 4.785 4.527 -0.000 0.000 0.333 310 F C 1.150 176.647 175.800 -0.505 0.000 1.104 310 F CA -0.720 57.017 58.000 -0.439 0.000 1.149 310 F CB 0.806 39.398 39.000 -0.680 0.000 1.190 310 F HN 0.246 nan 8.300 nan 0.000 0.533 311 N N 2.124 120.575 118.700 -0.415 0.000 2.626 311 N HA 0.247 4.987 4.740 -0.000 0.000 0.249 311 N C -0.607 174.777 175.510 -0.211 0.000 1.021 311 N CA -0.323 52.590 53.050 -0.229 0.000 0.886 311 N CB 0.087 38.531 38.487 -0.071 0.000 1.149 311 N HN 0.329 nan 8.380 nan 0.000 0.517 312 F N 0.535 120.530 119.950 0.076 0.000 2.721 312 F HA 0.207 4.734 4.527 -0.000 0.000 0.301 312 F C 2.066 177.965 175.800 0.164 0.000 1.096 312 F CA -0.001 58.046 58.000 0.078 0.000 1.308 312 F CB -0.064 38.798 39.000 -0.230 0.000 1.086 312 F HN 0.328 nan 8.300 nan 0.000 0.587 313 T N 0.237 114.953 114.554 0.269 0.000 2.652 313 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 313 T C 1.896 176.734 174.700 0.231 0.000 1.039 313 T CA 1.832 64.066 62.100 0.224 0.000 1.153 313 T CB -0.205 68.754 68.868 0.152 0.000 0.863 313 T HN 0.175 nan 8.240 nan 0.000 0.428 314 N N 1.306 120.133 118.700 0.213 0.000 2.171 314 N HA 0.066 4.806 4.740 -0.000 0.000 0.184 314 N C 2.140 177.800 175.510 0.250 0.000 1.021 314 N CA 1.202 54.367 53.050 0.192 0.000 0.854 314 N CB -0.568 38.007 38.487 0.146 0.000 0.994 314 N HN 0.414 nan 8.380 nan 0.000 0.426 315 A N 1.218 124.228 122.820 0.317 0.000 1.969 315 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 315 A C 1.733 179.591 177.584 0.456 0.000 1.169 315 A CA 1.428 53.700 52.037 0.393 0.000 0.635 315 A CB -0.322 18.926 19.000 0.414 0.000 0.810 315 A HN 0.079 nan 8.150 nan 0.000 0.445 316 D N 0.231 120.918 120.400 0.477 0.000 2.117 316 D HA -0.050 4.590 4.640 -0.000 0.000 0.197 316 D C 2.222 178.681 176.300 0.264 0.000 0.987 316 D CA 1.527 55.766 54.000 0.399 0.000 0.829 316 D CB -0.404 40.607 40.800 0.352 0.000 0.961 316 D HN 0.412 nan 8.370 nan 0.000 0.460 317 A N 0.325 123.294 122.820 0.248 0.000 1.933 317 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 317 A C 2.072 179.806 177.584 0.251 0.000 1.175 317 A CA 1.109 53.273 52.037 0.211 0.000 0.628 317 A CB -0.936 18.172 19.000 0.179 0.000 0.814 317 A HN 0.290 nan 8.150 nan 0.000 0.444 318 F N 0.977 120.996 119.950 0.115 0.000 2.075 318 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 318 F C 2.156 178.040 175.800 0.140 0.000 1.113 318 F CA 1.978 60.029 58.000 0.086 0.000 1.218 318 F CB -0.757 38.249 39.000 0.010 0.000 0.984 318 F HN 0.009 nan 8.300 nan 0.000 0.472 319 V N 1.039 120.803 119.914 -0.250 0.000 2.332 319 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 319 V C 2.181 178.202 176.094 -0.123 0.000 1.055 319 V CA 2.300 64.403 62.300 -0.328 0.000 1.038 319 V CB -0.830 30.941 31.823 -0.086 0.000 0.651 319 V HN 0.318 nan 8.190 nan 0.000 0.450 320 D N -1.468 118.944 120.400 0.019 0.000 2.117 320 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 320 D C 1.711 178.045 176.300 0.056 0.000 0.987 320 D CA 1.329 55.353 54.000 0.040 0.000 0.829 320 D CB -0.286 40.564 40.800 0.083 0.000 0.961 320 D HN 0.673 nan 8.370 nan 0.000 0.460 321 W N 1.806 123.070 121.300 -0.060 0.000 2.388 321 W HA -0.090 4.570 4.660 -0.000 0.000 0.294 321 W C 2.366 178.832 176.519 -0.088 0.000 1.212 321 W CA 2.067 59.388 57.345 -0.041 0.000 1.271 321 W CB -0.109 29.361 29.460 0.017 0.000 1.126 321 W HN -0.044 nan 8.180 nan 0.000 0.535 322 A N -0.319 122.568 122.820 0.111 0.000 1.902 322 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 322 A C 1.883 179.368 177.584 -0.164 0.000 1.181 322 A CA 2.464 54.471 52.037 -0.050 0.000 0.623 322 A CB -1.375 17.491 19.000 -0.223 0.000 0.818 322 A HN 0.296 nan 8.150 nan 0.000 0.443 323 T N -0.639 113.830 114.554 -0.142 0.000 2.708 323 T HA -0.153 4.196 4.350 -0.000 0.000 0.266 323 T C 1.848 176.448 174.700 -0.166 0.000 1.037 323 T CA 1.548 63.572 62.100 -0.128 0.000 1.146 323 T CB -0.259 68.556 68.868 -0.089 0.000 0.865 323 T HN 0.716 nan 8.240 nan 0.000 0.435 324 E N 1.102 121.178 120.200 -0.207 0.000 2.130 324 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 324 E C 1.358 177.760 176.600 -0.330 0.000 0.998 324 E CA 0.987 57.235 56.400 -0.253 0.000 0.806 324 E CB 0.004 29.532 29.700 -0.286 0.000 0.738 324 E HN 0.371 nan 8.360 nan 0.000 0.459 325 N N 0.678 119.104 118.700 -0.456 0.000 2.251 325 N HA -0.023 4.717 4.740 -0.000 0.000 0.217 325 N C -0.327 175.029 175.510 -0.257 0.000 1.124 325 N CA 0.139 52.914 53.050 -0.458 0.000 0.843 325 N CB 0.423 38.408 38.487 -0.837 0.000 1.024 325 N HN 0.151 nan 8.380 nan 0.000 0.501 326 N N 0.841 119.429 118.700 -0.187 0.000 2.740 326 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 326 N C -1.162 174.307 175.510 -0.068 0.000 1.062 326 N CA 0.794 53.777 53.050 -0.112 0.000 0.704 326 N CB -1.066 37.359 38.487 -0.104 0.000 0.968 326 N HN 0.330 nan 8.380 nan 0.000 0.547 327 M N -0.062 119.501 119.600 -0.062 0.000 2.465 327 M HA 0.328 4.808 4.480 -0.000 0.000 0.316 327 M C 0.597 176.905 176.300 0.014 0.000 1.121 327 M CA -0.784 54.523 55.300 0.012 0.000 0.934 327 M CB 1.962 34.593 32.600 0.051 0.000 1.692 327 M HN 0.233 nan 8.290 nan 0.000 0.444 328 T N -0.204 114.408 114.554 0.096 0.000 2.874 328 T HA 0.652 5.002 4.350 -0.000 0.000 0.281 328 T C -0.185 174.543 174.700 0.046 0.000 0.994 328 T CA -0.778 61.384 62.100 0.103 0.000 1.015 328 T CB 1.298 70.287 68.868 0.202 0.000 1.028 328 T HN 0.436 nan 8.240 nan 0.000 0.523 329 V N 1.989 121.872 119.914 -0.051 0.000 2.495 329 V HA 0.347 4.467 4.120 -0.000 0.000 0.298 329 V C -0.483 175.522 176.094 -0.148 0.000 1.031 329 V CA -0.922 61.271 62.300 -0.179 0.000 0.871 329 V CB 1.053 32.699 31.823 -0.295 0.000 0.988 329 V HN 1.060 nan 8.190 nan 0.000 0.432 330 H N 3.026 121.899 119.070 -0.328 0.000 2.604 330 H HA 0.595 5.151 4.556 -0.000 0.000 0.306 330 H C 0.420 175.561 175.328 -0.313 0.000 1.075 330 H CA 0.070 55.973 56.048 -0.241 0.000 1.357 330 H CB 1.224 30.876 29.762 -0.183 0.000 1.426 330 H HN 0.793 nan 8.280 nan 0.000 0.470 331 G N 3.529 111.752 108.800 -0.962 0.000 2.370 331 G HA2 0.300 4.260 3.960 -0.000 0.000 0.272 331 G HA3 0.300 4.260 3.960 -0.000 0.000 0.272 331 G C -1.173 173.423 174.900 -0.506 0.000 1.208 331 G CA -0.246 44.130 45.100 -1.206 0.000 0.856 331 G HN 0.844 nan 8.290 nan 0.000 0.500 332 H N 0.744 119.702 119.070 -0.186 0.000 3.108 332 H HA 0.632 5.188 4.556 -0.000 0.000 0.329 332 H C -0.592 174.815 175.328 0.130 0.000 0.978 332 H CA 0.063 56.112 56.048 0.002 0.000 1.413 332 H CB 1.209 30.965 29.762 -0.009 0.000 1.670 332 H HN 0.773 nan 8.280 nan 0.000 0.512 333 A N 4.546 127.296 122.820 -0.118 0.000 2.572 333 A HA 0.379 4.699 4.320 -0.000 0.000 0.295 333 A C -0.156 177.449 177.584 0.036 0.000 1.072 333 A CA -0.750 51.236 52.037 -0.085 0.000 0.691 333 A CB 1.014 19.715 19.000 -0.498 0.000 1.291 333 A HN 0.710 nan 8.150 nan 0.000 0.404 334 L N 0.237 121.442 121.223 -0.029 0.000 2.179 334 L HA 0.110 4.450 4.340 -0.000 0.000 0.208 334 L C -0.155 176.686 176.870 -0.048 0.000 1.096 334 L CA 1.039 55.812 54.840 -0.113 0.000 0.779 334 L CB -0.044 41.810 42.059 -0.341 0.000 0.922 334 L HN 0.447 nan 8.230 nan 0.000 0.443 335 V N -1.475 118.377 119.914 -0.103 0.000 2.668 335 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 335 V C -1.669 174.431 176.094 0.009 0.000 1.071 335 V CA -0.662 61.508 62.300 -0.217 0.000 0.894 335 V CB 2.442 34.079 31.823 -0.310 0.000 1.008 335 V HN 0.186 nan 8.190 nan 0.000 0.425 336 W N 5.183 126.375 121.300 -0.180 0.000 3.707 336 W HA 0.463 5.123 4.660 -0.000 0.000 0.294 336 W C 0.650 177.272 176.519 0.172 0.000 1.248 336 W CA -0.900 56.455 57.345 0.017 0.000 1.217 336 W CB 1.256 30.677 29.460 -0.065 0.000 1.306 336 W HN 0.819 nan 8.180 nan 0.000 0.532 337 H N 1.501 120.637 119.070 0.111 0.000 2.548 337 H HA 0.132 4.688 4.556 -0.000 0.000 0.268 337 H C 0.589 175.714 175.328 -0.339 0.000 0.975 337 H CA 0.750 56.817 56.048 0.031 0.000 1.195 337 H CB -0.240 29.582 29.762 0.100 0.000 1.397 337 H HN 0.144 nan 8.280 nan 0.000 0.572 338 S N 1.564 116.334 115.700 -1.551 0.000 2.544 338 S HA -0.086 4.384 4.470 -0.000 0.000 0.290 338 S C 1.032 175.252 174.600 -0.632 0.000 1.276 338 S CA 0.101 57.540 58.200 -1.268 0.000 1.075 338 S CB 0.238 62.284 63.200 -1.923 0.000 0.849 338 S HN 0.543 nan 8.310 nan 0.000 0.494 339 D N 3.722 123.937 120.400 -0.309 0.000 2.123 339 D HA -0.228 4.412 4.640 -0.000 0.000 0.196 339 D C 1.605 177.817 176.300 -0.147 0.000 0.992 339 D CA 2.155 56.047 54.000 -0.180 0.000 0.833 339 D CB -0.222 40.526 40.800 -0.087 0.000 0.954 339 D HN 0.918 nan 8.370 nan 0.000 0.455 340 Y N 0.381 120.568 120.300 -0.188 0.000 2.384 340 Y HA -0.101 4.449 4.550 -0.000 0.000 0.289 340 Y C 1.447 177.284 175.900 -0.104 0.000 1.152 340 Y CA 1.307 59.337 58.100 -0.118 0.000 1.258 340 Y CB -0.849 37.572 38.460 -0.065 0.000 0.979 340 Y HN 0.099 nan 8.280 nan 0.000 0.549 341 Q N -0.031 119.298 119.800 -0.786 0.000 2.171 341 Q HA 0.326 4.666 4.340 -0.000 0.000 0.218 341 Q C -0.616 175.207 176.000 -0.295 0.000 0.822 341 Q CA -0.211 55.240 55.803 -0.588 0.000 0.987 341 Q CB -0.118 28.246 28.738 -0.624 0.000 1.144 341 Q HN 0.207 nan 8.270 nan 0.000 0.494 342 V N 3.461 123.214 119.914 -0.269 0.000 2.508 342 V HA 0.304 4.423 4.120 -0.000 0.000 0.281 342 V C -2.117 173.854 176.094 -0.206 0.000 1.041 342 V CA -1.732 60.453 62.300 -0.193 0.000 1.016 342 V CB 0.790 32.473 31.823 -0.233 0.000 0.984 342 V HN 0.205 nan 8.190 nan 0.000 0.478 343 P HA 0.041 nan 4.420 nan 0.000 0.266 343 P C 0.966 178.132 177.300 -0.223 0.000 1.195 343 P CA 0.078 63.054 63.100 -0.207 0.000 0.768 343 P CB 0.399 31.929 31.700 -0.283 0.000 0.838 344 N N 2.465 121.119 118.700 -0.076 0.000 2.094 344 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 344 N C 1.542 177.055 175.510 0.004 0.000 1.023 344 N CA 1.510 54.538 53.050 -0.035 0.000 0.857 344 N CB -0.237 38.258 38.487 0.013 0.000 1.013 344 N HN 0.471 nan 8.380 nan 0.000 0.426 345 F N 0.152 120.114 119.950 0.019 0.000 2.293 345 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 345 F C 2.278 178.216 175.800 0.231 0.000 1.086 345 F CA 0.617 58.676 58.000 0.099 0.000 1.375 345 F CB -0.521 38.541 39.000 0.103 0.000 1.045 345 F HN -0.062 nan 8.300 nan 0.000 0.516 346 M N 0.697 119.922 119.600 -0.624 0.000 2.160 346 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 346 M C 2.207 178.410 176.300 -0.162 0.000 1.073 346 M CA 1.504 56.614 55.300 -0.317 0.000 1.142 346 M CB -0.404 31.898 32.600 -0.497 0.000 1.358 346 M HN 0.057 nan 8.290 nan 0.000 0.422 347 K N 0.412 120.677 120.400 -0.224 0.000 2.074 347 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 347 K C 0.896 177.433 176.600 -0.106 0.000 1.048 347 K CA 1.128 57.300 56.287 -0.193 0.000 0.926 347 K CB -0.236 32.172 32.500 -0.154 0.000 0.713 347 K HN 0.317 nan 8.250 nan 0.000 0.444 348 N N -0.398 118.286 118.700 -0.026 0.000 2.273 348 N HA -0.042 4.698 4.740 -0.000 0.000 0.231 348 N C -0.761 174.783 175.510 0.057 0.000 1.134 348 N CA -0.089 52.962 53.050 0.002 0.000 0.856 348 N CB 0.146 38.631 38.487 -0.003 0.000 1.068 348 N HN 0.261 nan 8.380 nan 0.000 0.510 349 W N 1.386 122.636 121.300 -0.083 0.000 2.385 349 W HA 0.025 4.685 4.660 -0.000 0.000 0.336 349 W C 0.291 176.778 176.519 -0.053 0.000 1.351 349 W CA 0.265 57.597 57.345 -0.023 0.000 1.295 349 W CB 0.469 29.912 29.460 -0.028 0.000 1.239 349 W HN 0.066 nan 8.180 nan 0.000 0.565 350 A N 5.172 127.706 122.820 -0.478 0.000 2.508 350 A HA 0.379 4.699 4.320 -0.000 0.000 0.257 350 A C 0.541 177.912 177.584 -0.356 0.000 1.226 350 A CA 0.418 52.265 52.037 -0.316 0.000 0.947 350 A CB -0.132 18.727 19.000 -0.236 0.000 1.079 350 A HN 0.612 nan 8.150 nan 0.000 0.531 351 G N 0.010 108.424 108.800 -0.643 0.000 2.606 351 G HA2 0.449 4.409 3.960 -0.000 0.000 0.262 351 G HA3 0.449 4.409 3.960 -0.000 0.000 0.262 351 G C 0.443 175.477 174.900 0.224 0.000 1.394 351 G CA 0.368 45.342 45.100 -0.209 0.000 1.044 351 G HN 0.683 nan 8.290 nan 0.000 0.553 352 S N -1.104 114.783 115.700 0.312 0.000 2.600 352 S HA 0.451 4.920 4.470 -0.000 0.000 0.265 352 S C 1.657 176.476 174.600 0.366 0.000 1.325 352 S CA 0.425 58.790 58.200 0.276 0.000 1.002 352 S CB 1.322 64.633 63.200 0.184 0.000 0.921 352 S HN 1.277 nan 8.310 nan 0.000 0.554 353 A N 0.897 123.838 122.820 0.201 0.000 1.908 353 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 353 A C 2.113 179.792 177.584 0.160 0.000 1.181 353 A CA 1.967 54.094 52.037 0.150 0.000 0.627 353 A CB -1.308 17.737 19.000 0.075 0.000 0.818 353 A HN 0.962 nan 8.150 nan 0.000 0.445 354 E N 0.650 120.933 120.200 0.138 0.000 2.110 354 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 354 E C 1.287 177.960 176.600 0.121 0.000 0.988 354 E CA 1.660 58.125 56.400 0.107 0.000 0.804 354 E CB -0.338 29.413 29.700 0.085 0.000 0.745 354 E HN 0.543 nan 8.360 nan 0.000 0.458 355 D N -0.609 119.922 120.400 0.218 0.000 2.178 355 D HA -0.130 4.509 4.640 -0.000 0.000 0.202 355 D C 1.624 177.993 176.300 0.115 0.000 0.974 355 D CA 0.659 54.838 54.000 0.297 0.000 0.841 355 D CB -0.396 40.708 40.800 0.508 0.000 0.953 355 D HN 0.255 nan 8.370 nan 0.000 0.478 356 F N 1.300 121.091 119.950 -0.266 0.000 2.113 356 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 356 F C 2.051 177.568 175.800 -0.471 0.000 1.103 356 F CA 1.061 58.460 58.000 -1.002 0.000 1.248 356 F CB -0.329 38.053 39.000 -1.030 0.000 0.999 356 F HN -0.141 nan 8.300 nan 0.000 0.475 357 L N 0.019 121.104 121.223 -0.229 0.000 2.083 357 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 357 L C 2.778 179.529 176.870 -0.198 0.000 1.083 357 L CA 1.109 55.828 54.840 -0.203 0.000 0.752 357 L CB -1.152 40.902 42.059 -0.008 0.000 0.899 357 L HN 0.271 nan 8.230 nan 0.000 0.433 358 A N -0.015 122.731 122.820 -0.123 0.000 1.933 358 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 358 A C 2.524 180.055 177.584 -0.089 0.000 1.175 358 A CA 1.713 53.712 52.037 -0.064 0.000 0.628 358 A CB -0.639 18.369 19.000 0.014 0.000 0.814 358 A HN 0.399 nan 8.150 nan 0.000 0.444 359 A N -0.682 122.026 122.820 -0.186 0.000 1.930 359 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 359 A C 2.089 179.581 177.584 -0.154 0.000 1.175 359 A CA 1.578 53.541 52.037 -0.124 0.000 0.627 359 A CB -0.559 18.336 19.000 -0.175 0.000 0.815 359 A HN 0.590 nan 8.150 nan 0.000 0.443 360 L N 0.276 121.256 121.223 -0.404 0.000 2.042 360 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 360 L C 1.675 178.487 176.870 -0.097 0.000 1.076 360 L CA 2.458 57.114 54.840 -0.308 0.000 0.749 360 L CB -0.662 41.125 42.059 -0.453 0.000 0.893 360 L HN 0.344 nan 8.230 nan 0.000 0.432 361 D N -1.139 119.204 120.400 -0.095 0.000 2.104 361 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 361 D C 2.071 178.375 176.300 0.007 0.000 0.994 361 D CA 1.931 55.905 54.000 -0.043 0.000 0.830 361 D CB -0.375 40.401 40.800 -0.041 0.000 0.959 361 D HN 0.367 nan 8.370 nan 0.000 0.452 362 T N -0.383 114.200 114.554 0.048 0.000 2.720 362 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 362 T C 1.715 176.541 174.700 0.211 0.000 1.037 362 T CA 1.622 63.790 62.100 0.112 0.000 1.144 362 T CB -0.420 68.537 68.868 0.149 0.000 0.864 362 T HN 0.333 nan 8.240 nan 0.000 0.444 363 H N 0.952 120.129 119.070 0.180 0.000 2.290 363 H HA -0.029 4.527 4.556 -0.000 0.000 0.298 363 H C 2.037 177.447 175.328 0.136 0.000 1.087 363 H CA 1.748 57.964 56.048 0.280 0.000 1.291 363 H CB -0.473 29.370 29.762 0.135 0.000 1.369 363 H HN 0.329 nan 8.280 nan 0.000 0.492 364 I N -0.340 120.253 120.570 0.038 0.000 2.142 364 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 364 I C 2.368 178.386 176.117 -0.165 0.000 1.078 364 I CA 1.792 63.011 61.300 -0.134 0.000 1.343 364 I CB -0.491 37.435 38.000 -0.124 0.000 1.046 364 I HN 0.356 nan 8.210 nan 0.000 0.405 365 T N -0.030 114.463 114.554 -0.100 0.000 2.746 365 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 365 T C 1.896 176.519 174.700 -0.128 0.000 1.039 365 T CA 2.050 64.091 62.100 -0.099 0.000 1.142 365 T CB -0.378 68.452 68.868 -0.064 0.000 0.866 365 T HN 0.381 nan 8.240 nan 0.000 0.444 366 T N 1.973 116.419 114.554 -0.180 0.000 2.708 366 T HA 0.041 4.391 4.350 -0.000 0.000 0.266 366 T C 2.001 176.576 174.700 -0.207 0.000 1.037 366 T CA 0.974 62.885 62.100 -0.315 0.000 1.146 366 T CB -0.375 68.006 68.868 -0.812 0.000 0.865 366 T HN 0.308 nan 8.240 nan 0.000 0.435 367 I N 0.698 121.193 120.570 -0.125 0.000 2.202 367 I HA -0.126 4.044 4.170 -0.000 0.000 0.242 367 I C 2.487 178.671 176.117 0.112 0.000 1.091 367 I CA 0.771 62.126 61.300 0.091 0.000 1.368 367 I CB -0.415 37.628 38.000 0.071 0.000 1.058 367 I HN 0.065 nan 8.210 nan 0.000 0.410 368 V N 0.817 120.692 119.914 -0.065 0.000 2.287 368 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 368 V C 2.078 178.222 176.094 0.082 0.000 1.053 368 V CA 2.077 64.393 62.300 0.027 0.000 1.027 368 V CB -0.680 31.056 31.823 -0.144 0.000 0.646 368 V HN 0.397 nan 8.190 nan 0.000 0.447 369 D N -1.067 119.321 120.400 -0.021 0.000 2.117 369 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 369 D C 2.029 178.264 176.300 -0.109 0.000 0.987 369 D CA 1.841 55.810 54.000 -0.051 0.000 0.829 369 D CB -0.328 40.425 40.800 -0.079 0.000 0.961 369 D HN 0.688 nan 8.370 nan 0.000 0.460 370 H N -0.805 118.082 119.070 -0.305 0.000 2.321 370 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 370 H C 1.620 176.608 175.328 -0.566 0.000 1.087 370 H CA 1.669 57.358 56.048 -0.597 0.000 1.319 370 H CB -0.255 28.788 29.762 -1.198 0.000 1.379 370 H HN 0.130 nan 8.280 nan 0.000 0.501 371 Y N 0.485 120.753 120.300 -0.052 0.000 2.373 371 Y HA -0.071 4.479 4.550 -0.000 0.000 0.293 371 Y C 2.653 178.536 175.900 -0.028 0.000 1.129 371 Y CA 1.082 59.172 58.100 -0.016 0.000 1.226 371 Y CB -0.109 38.477 38.460 0.210 0.000 1.000 371 Y HN 0.354 nan 8.280 nan 0.000 0.549 372 E N 0.774 121.035 120.200 0.101 0.000 2.038 372 E HA -0.224 4.125 4.350 -0.000 0.000 0.195 372 E C 2.326 178.898 176.600 -0.046 0.000 1.000 372 E CA 1.358 57.786 56.400 0.047 0.000 0.803 372 E CB -0.183 29.546 29.700 0.047 0.000 0.750 372 E HN 0.376 nan 8.360 nan 0.000 0.448 373 A N 1.278 124.018 122.820 -0.134 0.000 2.015 373 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 373 A C 2.088 179.553 177.584 -0.198 0.000 1.163 373 A CA 1.170 53.106 52.037 -0.168 0.000 0.646 373 A CB -0.280 18.597 19.000 -0.205 0.000 0.806 373 A HN 0.065 nan 8.150 nan 0.000 0.448 374 K N -1.433 118.802 120.400 -0.275 0.000 2.211 374 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 374 K C 1.366 177.915 176.600 -0.085 0.000 1.050 374 K CA 0.984 57.146 56.287 -0.208 0.000 0.945 374 K CB -0.390 31.990 32.500 -0.199 0.000 0.732 374 K HN 0.852 nan 8.250 nan 0.000 0.451 375 G N 1.670 110.439 108.800 -0.051 0.000 2.159 375 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.227 375 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.227 375 G C -0.096 174.793 174.900 -0.019 0.000 0.986 375 G CA 0.190 45.272 45.100 -0.031 0.000 0.651 375 G HN 0.332 nan 8.290 nan 0.000 0.523 376 N N -0.140 118.552 118.700 -0.013 0.000 2.685 376 N HA 0.507 5.247 4.740 -0.000 0.000 0.252 376 N C -1.201 174.281 175.510 -0.047 0.000 1.261 376 N CA -0.622 52.410 53.050 -0.030 0.000 0.768 376 N CB 0.659 39.110 38.487 -0.061 0.000 1.304 376 N HN 0.385 nan 8.380 nan 0.000 0.536 377 L N 4.291 125.498 121.223 -0.026 0.000 2.680 377 L HA 0.256 4.596 4.340 -0.000 0.000 0.260 377 L C 0.266 177.116 176.870 -0.033 0.000 0.975 377 L CA -0.369 54.414 54.840 -0.096 0.000 0.920 377 L CB 1.040 43.051 42.059 -0.080 0.000 1.234 377 L HN 0.244 nan 8.230 nan 0.000 0.429 378 V N 1.410 121.327 119.914 0.005 0.000 3.174 378 V HA 0.414 4.534 4.120 -0.000 0.000 0.254 378 V C 0.669 176.860 176.094 0.161 0.000 1.120 378 V CA 1.081 63.441 62.300 0.101 0.000 1.114 378 V CB 0.273 32.183 31.823 0.145 0.000 0.756 378 V HN 0.779 nan 8.190 nan 0.000 0.467 379 S N -2.613 113.169 115.700 0.136 0.000 2.547 379 S HA 0.679 5.149 4.470 -0.000 0.000 0.270 379 S C -1.756 172.866 174.600 0.036 0.000 1.150 379 S CA -0.725 57.654 58.200 0.299 0.000 0.850 379 S CB 1.084 64.653 63.200 0.615 0.000 1.118 379 S HN 0.397 nan 8.310 nan 0.000 0.461 380 W N 0.672 122.105 121.300 0.221 0.000 2.819 380 W HA 0.465 5.125 4.660 -0.000 0.000 0.337 380 W C -1.108 175.490 176.519 0.133 0.000 1.077 380 W CA -0.335 57.019 57.345 0.015 0.000 1.226 380 W CB 1.641 31.115 29.460 0.023 0.000 1.419 380 W HN 0.578 nan 8.180 nan 0.000 0.502 381 D N 2.632 123.193 120.400 0.269 0.000 2.359 381 D HA 0.073 4.713 4.640 -0.000 0.000 0.250 381 D C 1.007 177.416 176.300 0.181 0.000 1.264 381 D CA 0.227 54.400 54.000 0.289 0.000 0.911 381 D CB 1.479 42.423 40.800 0.239 0.000 1.056 381 D HN 0.089 nan 8.370 nan 0.000 0.499 382 V N 2.354 122.307 119.914 0.064 0.000 2.323 382 V HA -0.083 4.036 4.120 -0.000 0.000 0.244 382 V C 1.007 176.952 176.094 -0.248 0.000 1.041 382 V CA 0.939 63.079 62.300 -0.266 0.000 1.025 382 V CB 0.157 31.490 31.823 -0.817 0.000 0.656 382 V HN 0.298 nan 8.190 nan 0.000 0.451 383 V N 0.841 120.687 119.914 -0.114 0.000 2.588 383 V HA 0.468 4.588 4.120 -0.000 0.000 0.304 383 V C -0.881 175.224 176.094 0.018 0.000 1.042 383 V CA -0.733 61.609 62.300 0.069 0.000 0.877 383 V CB 1.749 33.765 31.823 0.322 0.000 0.996 383 V HN 0.429 nan 8.190 nan 0.000 0.425 384 N N 2.958 121.665 118.700 0.013 0.000 2.417 384 N HA 0.629 5.369 4.740 -0.000 0.000 0.274 384 N C 0.195 175.786 175.510 0.134 0.000 0.987 384 N CA 0.438 53.412 53.050 -0.127 0.000 0.912 384 N CB 1.539 39.807 38.487 -0.365 0.000 1.177 384 N HN 1.161 nan 8.380 nan 0.000 0.490 385 A N 2.373 125.214 122.820 0.034 0.000 2.667 385 A HA -0.137 4.183 4.320 -0.000 0.000 0.298 385 A C 0.976 178.851 177.584 0.485 0.000 1.483 385 A CA 1.078 53.303 52.037 0.314 0.000 0.738 385 A CB -1.970 17.367 19.000 0.562 0.000 1.067 385 A HN 0.891 nan 8.150 nan 0.000 0.451 386 A N -0.752 122.371 122.820 0.506 0.000 2.275 386 A HA 0.555 4.875 4.320 -0.000 0.000 0.212 386 A C 0.720 178.553 177.584 0.415 0.000 1.201 386 A CA 0.734 53.061 52.037 0.483 0.000 0.843 386 A CB 0.027 19.345 19.000 0.530 0.000 0.873 386 A HN 0.855 nan 8.150 nan 0.000 0.492 387 I N 1.463 122.233 120.570 0.334 0.000 2.437 387 I HA 0.219 4.389 4.170 -0.000 0.000 0.298 387 I C -0.123 176.017 176.117 0.039 0.000 0.984 387 I CA -0.966 60.432 61.300 0.163 0.000 1.214 387 I CB 1.479 39.517 38.000 0.063 0.000 1.365 387 I HN 0.323 nan 8.210 nan 0.000 0.469 388 D N 3.670 124.064 120.400 -0.011 0.000 2.384 388 D HA -0.001 4.639 4.640 -0.000 0.000 0.244 388 D C -0.094 176.183 176.300 -0.039 0.000 1.251 388 D CA -0.221 53.764 54.000 -0.025 0.000 0.961 388 D CB 0.656 41.432 40.800 -0.040 0.000 1.116 388 D HN 0.358 nan 8.370 nan 0.000 0.484 389 D N -0.508 119.891 120.400 -0.002 0.000 2.395 389 D HA 0.104 4.744 4.640 -0.000 0.000 0.226 389 D C -0.267 176.031 176.300 -0.002 0.000 1.146 389 D CA -0.259 53.746 54.000 0.008 0.000 0.830 389 D CB -0.160 40.689 40.800 0.081 0.000 0.958 389 D HN 0.251 nan 8.370 nan 0.000 0.501 390 N N 0.081 118.768 118.700 -0.022 0.000 2.458 390 N HA 0.304 5.044 4.740 -0.000 0.000 0.271 390 N C -0.371 175.120 175.510 -0.032 0.000 1.210 390 N CA -0.106 52.930 53.050 -0.024 0.000 0.978 390 N CB 1.378 39.846 38.487 -0.031 0.000 1.206 390 N HN -0.253 nan 8.380 nan 0.000 0.536 391 S N 1.152 116.836 115.700 -0.027 0.000 2.779 391 S HA 0.389 4.859 4.470 -0.000 0.000 0.293 391 S C -2.219 172.364 174.600 -0.028 0.000 1.150 391 S CA -0.974 57.210 58.200 -0.027 0.000 1.057 391 S CB 1.274 64.466 63.200 -0.013 0.000 1.021 391 S HN 0.423 nan 8.310 nan 0.000 0.485 392 P HA 0.476 nan 4.420 nan 0.000 0.270 392 P C -0.602 176.654 177.300 -0.072 0.000 1.223 392 P CA -0.501 62.566 63.100 -0.055 0.000 0.785 392 P CB 0.349 32.013 31.700 -0.060 0.000 0.923 393 A N 2.020 124.781 122.820 -0.098 0.000 2.304 393 A HA 0.534 4.854 4.320 -0.000 0.000 0.301 393 A C 0.018 177.488 177.584 -0.190 0.000 1.132 393 A CA -0.518 51.443 52.037 -0.127 0.000 0.819 393 A CB 0.274 19.194 19.000 -0.133 0.000 1.094 393 A HN 0.648 nan 8.150 nan 0.000 0.492 394 N N -0.345 118.237 118.700 -0.197 0.000 2.525 394 N HA 0.465 5.205 4.740 -0.000 0.000 0.270 394 N C -1.302 174.070 175.510 -0.230 0.000 1.321 394 N CA -0.395 52.498 53.050 -0.262 0.000 0.797 394 N CB 0.971 39.370 38.487 -0.147 0.000 1.529 394 N HN 0.420 nan 8.380 nan 0.000 0.491 395 F N 1.287 121.204 119.950 -0.056 0.000 2.595 395 F HA 0.117 4.644 4.527 -0.000 0.000 0.359 395 F C 1.780 177.522 175.800 -0.096 0.000 1.147 395 F CA 0.150 58.131 58.000 -0.033 0.000 1.341 395 F CB 0.221 39.235 39.000 0.024 0.000 1.104 395 F HN 0.085 nan 8.300 nan 0.000 0.603 396 R N 0.965 121.553 120.500 0.147 0.000 2.679 396 R HA 0.157 4.497 4.340 -0.000 0.000 0.268 396 R C 0.876 177.014 176.300 -0.270 0.000 1.044 396 R CA 0.654 56.725 56.100 -0.048 0.000 1.105 396 R CB 0.433 30.696 30.300 -0.061 0.000 0.989 396 R HN 0.892 nan 8.270 nan 0.000 0.447 397 T N -2.847 111.468 114.554 -0.398 0.000 3.166 397 T HA -0.043 4.307 4.350 -0.000 0.000 0.182 397 T C 1.759 176.339 174.700 -0.200 0.000 0.810 397 T CA 0.408 62.044 62.100 -0.773 0.000 1.441 397 T CB -0.605 67.866 68.868 -0.662 0.000 2.201 397 T HN 0.610 nan 8.240 nan 0.000 0.414 398 T N 1.323 115.826 114.554 -0.086 0.000 3.007 398 T HA -0.058 4.292 4.350 -0.000 0.000 0.270 398 T C 1.317 176.012 174.700 -0.009 0.000 1.107 398 T CA 1.359 63.463 62.100 0.005 0.000 1.118 398 T CB -0.806 68.064 68.868 0.003 0.000 0.889 398 T HN 0.681 nan 8.240 nan 0.000 0.506 399 D N 0.703 121.085 120.400 -0.028 0.000 2.339 399 D HA 0.130 4.770 4.640 -0.000 0.000 0.217 399 D C 0.406 176.715 176.300 0.014 0.000 1.050 399 D CA -0.189 53.807 54.000 -0.007 0.000 0.856 399 D CB -0.053 40.745 40.800 -0.002 0.000 0.922 399 D HN 0.386 nan 8.370 nan 0.000 0.518 400 S N -0.515 115.189 115.700 0.006 0.000 2.596 400 S HA 0.575 5.045 4.470 -0.000 0.000 0.318 400 S C 0.962 175.513 174.600 -0.081 0.000 1.097 400 S CA -0.216 58.009 58.200 0.042 0.000 1.080 400 S CB 1.335 64.612 63.200 0.128 0.000 0.991 400 S HN 0.157 nan 8.310 nan 0.000 0.471 401 A N 4.666 127.315 122.820 -0.286 0.000 1.978 401 A HA 0.049 4.369 4.320 -0.000 0.000 0.220 401 A C 1.312 178.481 177.584 -0.692 0.000 1.170 401 A CA 1.465 53.182 52.037 -0.533 0.000 0.636 401 A CB -0.745 17.829 19.000 -0.709 0.000 0.810 401 A HN 0.830 nan 8.150 nan 0.000 0.448 402 F N -2.037 117.755 119.950 -0.264 0.000 2.163 402 F HA -0.066 4.461 4.527 -0.000 0.000 0.297 402 F C 2.163 177.686 175.800 -0.462 0.000 1.094 402 F CA 1.138 58.853 58.000 -0.475 0.000 1.290 402 F CB -1.056 37.361 39.000 -0.972 0.000 1.017 402 F HN 0.393 nan 8.300 nan 0.000 0.483 403 Y N 0.705 120.880 120.300 -0.209 0.000 2.114 403 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 403 Y C 2.368 178.235 175.900 -0.056 0.000 1.143 403 Y CA 1.693 59.818 58.100 0.042 0.000 1.135 403 Y CB -0.626 37.910 38.460 0.128 0.000 0.980 403 Y HN -0.137 nan 8.280 nan 0.000 0.499 404 V N 0.786 120.664 119.914 -0.059 0.000 2.261 404 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 404 V C 2.203 178.105 176.094 -0.320 0.000 1.047 404 V CA 2.231 64.431 62.300 -0.167 0.000 1.015 404 V CB -0.545 31.213 31.823 -0.109 0.000 0.642 404 V HN 0.297 nan 8.190 nan 0.000 0.446 405 K N 0.094 120.164 120.400 -0.549 0.000 2.366 405 K HA 0.085 4.405 4.320 -0.000 0.000 0.198 405 K C 1.995 178.196 176.600 -0.665 0.000 1.044 405 K CA 0.660 56.447 56.287 -0.835 0.000 0.973 405 K CB -0.255 31.231 32.500 -1.690 0.000 0.767 405 K HN 0.410 nan 8.250 nan 0.000 0.475 406 S N 0.209 115.701 115.700 -0.348 0.000 2.607 406 S HA 0.099 4.569 4.470 -0.000 0.000 0.224 406 S C 0.918 175.476 174.600 -0.071 0.000 0.969 406 S CA 0.632 58.830 58.200 -0.004 0.000 0.927 406 S CB 0.018 63.321 63.200 0.172 0.000 0.772 406 S HN 0.541 nan 8.310 nan 0.000 0.533 407 G N 2.608 111.311 108.800 -0.161 0.000 2.255 407 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.239 407 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.239 407 G C -0.147 174.606 174.900 -0.244 0.000 1.083 407 G CA -0.351 44.663 45.100 -0.144 0.000 0.826 407 G HN 0.316 nan 8.290 nan 0.000 0.493 408 N N -1.536 116.892 118.700 -0.453 0.000 2.727 408 N HA -0.150 4.590 4.740 -0.000 0.000 0.251 408 N C 0.010 174.972 175.510 -0.913 0.000 1.040 408 N CA 1.895 54.408 53.050 -0.894 0.000 0.712 408 N CB -1.264 37.023 38.487 -0.333 0.000 0.912 408 N HN 1.477 nan 8.380 nan 0.000 0.545 409 S N -1.689 113.543 115.700 -0.780 0.000 2.540 409 S HA 0.579 5.049 4.470 -0.000 0.000 0.275 409 S C 0.532 175.206 174.600 0.124 0.000 1.123 409 S CA -0.461 57.620 58.200 -0.199 0.000 0.907 409 S CB 1.402 64.567 63.200 -0.059 0.000 1.081 409 S HN 0.086 nan 8.310 nan 0.000 0.476 410 S N 2.751 118.585 115.700 0.223 0.000 2.634 410 S HA 0.039 4.509 4.470 -0.000 0.000 0.221 410 S C 1.563 176.023 174.600 -0.233 0.000 0.952 410 S CA 0.092 58.311 58.200 0.033 0.000 0.930 410 S CB 0.222 63.313 63.200 -0.181 0.000 0.780 410 S HN 0.636 nan 8.310 nan 0.000 0.498 411 V N 2.395 122.294 119.914 -0.025 0.000 2.720 411 V HA -0.213 3.907 4.120 -0.000 0.000 0.256 411 V C 1.928 177.985 176.094 -0.060 0.000 1.082 411 V CA 1.724 63.999 62.300 -0.042 0.000 1.101 411 V CB -0.669 31.168 31.823 0.023 0.000 0.693 411 V HN 0.814 nan 8.190 nan 0.000 0.479 412 Y N -0.783 119.535 120.300 0.031 0.000 2.315 412 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 412 Y C 1.935 177.840 175.900 0.007 0.000 1.154 412 Y CA 1.587 59.704 58.100 0.028 0.000 1.229 412 Y CB -0.964 37.558 38.460 0.103 0.000 0.980 412 Y HN 0.293 nan 8.280 nan 0.000 0.540 413 I N 1.774 121.913 120.570 -0.718 0.000 2.110 413 I HA -0.275 3.895 4.170 -0.000 0.000 0.236 413 I C 2.771 178.899 176.117 0.017 0.000 1.068 413 I CA 2.008 63.101 61.300 -0.346 0.000 1.333 413 I CB -0.632 37.118 38.000 -0.417 0.000 1.054 413 I HN 0.394 nan 8.210 nan 0.000 0.402 414 E N 1.721 121.855 120.200 -0.110 0.000 2.118 414 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 414 E C 2.264 178.783 176.600 -0.135 0.000 0.992 414 E CA 1.175 57.376 56.400 -0.332 0.000 0.804 414 E CB -0.420 28.976 29.700 -0.506 0.000 0.741 414 E HN 0.461 nan 8.360 nan 0.000 0.458 415 R N 0.643 121.094 120.500 -0.081 0.000 2.096 415 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 415 R C 2.574 178.849 176.300 -0.041 0.000 1.127 415 R CA 1.269 57.340 56.100 -0.048 0.000 0.968 415 R CB -0.413 29.875 30.300 -0.019 0.000 0.861 415 R HN 0.312 nan 8.270 nan 0.000 0.440 416 A N 0.725 123.519 122.820 -0.044 0.000 1.883 416 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 416 A C 1.913 179.391 177.584 -0.176 0.000 1.186 416 A CA 1.330 53.291 52.037 -0.126 0.000 0.624 416 A CB -0.664 18.233 19.000 -0.172 0.000 0.822 416 A HN 0.207 nan 8.150 nan 0.000 0.444 417 F N 0.049 119.951 119.950 -0.082 0.000 2.102 417 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 417 F C 2.801 178.549 175.800 -0.088 0.000 1.105 417 F CA 1.989 59.944 58.000 -0.074 0.000 1.239 417 F CB -0.604 38.329 39.000 -0.110 0.000 0.991 417 F HN 0.279 nan 8.300 nan 0.000 0.474 418 Q N -0.587 119.247 119.800 0.056 0.000 2.061 418 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 418 Q C 2.155 178.148 176.000 -0.012 0.000 0.984 418 Q CA 2.231 58.033 55.803 -0.001 0.000 0.846 418 Q CB -0.629 28.086 28.738 -0.039 0.000 0.902 418 Q HN 0.352 nan 8.270 nan 0.000 0.421 419 T N 0.685 115.218 114.554 -0.035 0.000 2.777 419 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 419 T C 1.904 176.566 174.700 -0.062 0.000 1.040 419 T CA 1.140 63.210 62.100 -0.051 0.000 1.141 419 T CB -0.300 68.528 68.868 -0.066 0.000 0.868 419 T HN 0.405 nan 8.240 nan 0.000 0.444 420 A N 1.874 124.641 122.820 -0.088 0.000 1.877 420 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 420 A C 2.244 179.817 177.584 -0.018 0.000 1.186 420 A CA 2.073 54.050 52.037 -0.100 0.000 0.620 420 A CB -0.570 18.333 19.000 -0.161 0.000 0.822 420 A HN 0.348 nan 8.150 nan 0.000 0.443 421 R N 0.206 120.719 120.500 0.021 0.000 2.083 421 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 421 R C 2.135 178.448 176.300 0.022 0.000 1.137 421 R CA 2.108 58.234 56.100 0.043 0.000 0.951 421 R CB -0.861 29.471 30.300 0.053 0.000 0.851 421 R HN 0.395 nan 8.270 nan 0.000 0.434 422 A N 0.091 122.913 122.820 0.004 0.000 1.933 422 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 422 A C 2.373 179.955 177.584 -0.004 0.000 1.175 422 A CA 1.733 53.769 52.037 -0.002 0.000 0.628 422 A CB -1.004 17.989 19.000 -0.011 0.000 0.814 422 A HN 0.518 nan 8.150 nan 0.000 0.444 423 A N -1.143 121.669 122.820 -0.013 0.000 1.898 423 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 423 A C 0.982 178.570 177.584 0.007 0.000 1.181 423 A CA 1.707 53.734 52.037 -0.017 0.000 0.620 423 A CB -0.093 18.881 19.000 -0.043 0.000 0.819 423 A HN 0.425 nan 8.150 nan 0.000 0.442 424 D N -2.525 117.892 120.400 0.029 0.000 2.336 424 D HA 0.363 5.003 4.640 -0.000 0.000 0.248 424 D C -2.545 173.794 176.300 0.065 0.000 1.326 424 D CA -1.731 52.302 54.000 0.055 0.000 0.973 424 D CB 1.295 42.152 40.800 0.096 0.000 1.255 424 D HN -0.096 nan 8.370 nan 0.000 0.558 425 P HA 0.021 nan 4.420 nan 0.000 0.228 425 P C 0.773 178.110 177.300 0.063 0.000 1.151 425 P CA 0.694 63.825 63.100 0.050 0.000 0.770 425 P CB 0.426 32.146 31.700 0.034 0.000 0.786 426 A N -1.202 121.661 122.820 0.071 0.000 2.169 426 A HA 0.107 4.427 4.320 -0.000 0.000 0.210 426 A C 0.964 178.610 177.584 0.104 0.000 1.168 426 A CA 0.145 52.227 52.037 0.075 0.000 0.813 426 A CB -0.458 18.579 19.000 0.061 0.000 0.861 426 A HN 0.131 nan 8.150 nan 0.000 0.481 427 V N 2.165 122.161 119.914 0.137 0.000 2.649 427 V HA 0.249 4.369 4.120 -0.000 0.000 0.292 427 V C -0.392 175.823 176.094 0.201 0.000 1.055 427 V CA -0.771 61.643 62.300 0.190 0.000 1.023 427 V CB 0.860 32.847 31.823 0.273 0.000 0.992 427 V HN 0.314 nan 8.190 nan 0.000 0.480 428 I N 7.308 128.010 120.570 0.221 0.000 2.416 428 I HA 0.244 4.414 4.170 -0.000 0.000 0.288 428 I C 0.112 176.383 176.117 0.257 0.000 1.051 428 I CA 0.169 61.585 61.300 0.193 0.000 1.375 428 I CB 0.669 38.794 38.000 0.209 0.000 1.407 428 I HN 0.423 nan 8.210 nan 0.000 0.516 429 L N 7.711 129.037 121.223 0.172 0.000 2.272 429 L HA 0.399 4.739 4.340 -0.000 0.000 0.289 429 L C -0.808 176.225 176.870 0.271 0.000 1.032 429 L CA -0.624 54.398 54.840 0.304 0.000 0.810 429 L CB 0.628 42.915 42.059 0.381 0.000 1.205 429 L HN 0.386 nan 8.230 nan 0.000 0.422 430 Y N 1.596 122.177 120.300 0.469 0.000 2.446 430 Y HA 0.332 4.882 4.550 -0.000 0.000 0.338 430 Y C -0.333 175.911 175.900 0.575 0.000 1.055 430 Y CA -0.491 57.882 58.100 0.455 0.000 1.101 430 Y CB 1.928 40.603 38.460 0.358 0.000 1.221 430 Y HN 0.364 nan 8.280 nan 0.000 0.460 431 Y N 3.267 123.926 120.300 0.598 0.000 2.326 431 Y HA 0.376 4.926 4.550 -0.000 0.000 0.337 431 Y C -0.781 175.289 175.900 0.283 0.000 1.023 431 Y CA -0.780 57.606 58.100 0.477 0.000 1.143 431 Y CB 0.610 39.271 38.460 0.334 0.000 1.183 431 Y HN 0.685 nan 8.280 nan 0.000 0.485 432 N N 4.243 122.614 118.700 -0.548 0.000 2.321 432 N HA 0.397 5.137 4.740 -0.000 0.000 0.299 432 N C -2.095 173.114 175.510 -0.503 0.000 1.048 432 N CA -0.362 52.480 53.050 -0.346 0.000 0.836 432 N CB 1.278 39.695 38.487 -0.117 0.000 1.269 432 N HN 0.733 nan 8.380 nan 0.000 0.486 433 D N 0.444 120.676 120.400 -0.280 0.000 2.623 433 D HA 0.212 4.851 4.640 -0.000 0.000 0.241 433 D C -1.332 174.959 176.300 -0.016 0.000 1.241 433 D CA -0.328 53.584 54.000 -0.146 0.000 0.788 433 D CB 0.904 41.641 40.800 -0.105 0.000 1.413 433 D HN 0.425 nan 8.370 nan 0.000 0.429 434 Y N 0.559 120.875 120.300 0.026 0.000 2.453 434 Y HA 0.534 5.084 4.550 -0.000 0.000 0.326 434 Y C 1.037 177.002 175.900 0.107 0.000 1.186 434 Y CA -0.719 57.439 58.100 0.097 0.000 1.200 434 Y CB 0.629 39.202 38.460 0.187 0.000 1.247 434 Y HN 0.349 nan 8.280 nan 0.000 0.482 435 N N -0.298 118.541 118.700 0.232 0.000 2.961 435 N HA -0.273 4.467 4.740 -0.000 0.000 0.223 435 N C 0.715 176.269 175.510 0.072 0.000 0.866 435 N CA 1.835 54.970 53.050 0.142 0.000 1.030 435 N CB -1.521 37.019 38.487 0.089 0.000 1.037 435 N HN 0.940 nan 8.380 nan 0.000 0.608 436 I N -0.715 119.877 120.570 0.038 0.000 3.001 436 I HA -0.035 4.135 4.170 -0.000 0.000 0.268 436 I C 1.977 178.241 176.117 0.244 0.000 1.267 436 I CA 1.396 62.723 61.300 0.044 0.000 1.472 436 I CB -0.171 37.752 38.000 -0.130 0.000 1.089 436 I HN 0.111 nan 8.210 nan 0.000 0.468 437 E N 2.007 122.392 120.200 0.309 0.000 2.482 437 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 437 E C 1.524 178.168 176.600 0.074 0.000 1.047 437 E CA 0.681 57.237 56.400 0.261 0.000 0.869 437 E CB -0.309 29.512 29.700 0.201 0.000 0.836 437 E HN 0.714 nan 8.360 nan 0.000 0.520 438 Q N 0.458 120.289 119.800 0.051 0.000 2.378 438 Q HA -0.018 4.322 4.340 -0.000 0.000 0.205 438 Q C 0.221 176.210 176.000 -0.019 0.000 0.954 438 Q CA 0.570 56.352 55.803 -0.035 0.000 0.901 438 Q CB -0.089 28.659 28.738 0.016 0.000 0.981 438 Q HN 0.215 nan 8.270 nan 0.000 0.483 439 N N -0.160 118.555 118.700 0.025 0.000 2.776 439 N HA -0.143 4.597 4.740 -0.000 0.000 0.250 439 N C -1.046 174.473 175.510 0.014 0.000 1.112 439 N CA 0.605 53.667 53.050 0.020 0.000 0.733 439 N CB -0.798 37.688 38.487 -0.002 0.000 1.097 439 N HN 0.268 nan 8.380 nan 0.000 0.558 440 N N -0.657 118.056 118.700 0.020 0.000 3.254 440 N HA 0.561 5.300 4.740 -0.000 0.000 0.344 440 N C 1.394 176.903 175.510 -0.002 0.000 1.417 440 N CA 0.265 53.325 53.050 0.016 0.000 0.646 440 N CB -0.771 37.739 38.487 0.038 0.000 1.493 440 N HN 0.079 nan 8.380 nan 0.000 0.547 441 A N 0.794 123.609 122.820 -0.009 0.000 1.908 441 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 441 A C 2.045 179.595 177.584 -0.058 0.000 1.181 441 A CA 1.778 53.794 52.037 -0.035 0.000 0.627 441 A CB -0.555 18.424 19.000 -0.036 0.000 0.818 441 A HN 0.560 nan 8.150 nan 0.000 0.445 442 K N -1.177 119.193 120.400 -0.049 0.000 2.057 442 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 442 K C 2.108 178.669 176.600 -0.066 0.000 1.050 442 K CA 1.629 57.873 56.287 -0.073 0.000 0.935 442 K CB -0.283 32.172 32.500 -0.075 0.000 0.715 442 K HN 0.479 nan 8.250 nan 0.000 0.439 443 T N 0.410 114.947 114.554 -0.027 0.000 2.665 443 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 443 T C 1.760 176.437 174.700 -0.038 0.000 1.035 443 T CA 2.024 64.122 62.100 -0.005 0.000 1.151 443 T CB -0.449 68.442 68.868 0.039 0.000 0.862 443 T HN 0.335 nan 8.240 nan 0.000 0.438 444 T N 1.367 115.891 114.554 -0.051 0.000 2.708 444 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 444 T C 2.065 176.694 174.700 -0.119 0.000 1.037 444 T CA 1.476 63.533 62.100 -0.071 0.000 1.146 444 T CB -0.225 68.604 68.868 -0.064 0.000 0.865 444 T HN 0.223 nan 8.240 nan 0.000 0.435 445 K N 1.366 121.674 120.400 -0.154 0.000 2.057 445 K HA 0.055 4.375 4.320 -0.000 0.000 0.207 445 K C 2.227 178.668 176.600 -0.266 0.000 1.049 445 K CA 1.094 57.234 56.287 -0.245 0.000 0.931 445 K CB -0.568 31.753 32.500 -0.299 0.000 0.714 445 K HN 0.204 nan 8.250 nan 0.000 0.440 446 M N 0.251 119.729 119.600 -0.202 0.000 2.117 446 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 446 M C 1.658 177.833 176.300 -0.208 0.000 1.065 446 M CA 1.659 56.828 55.300 -0.218 0.000 1.114 446 M CB -0.323 32.201 32.600 -0.128 0.000 1.361 446 M HN 0.047 nan 8.290 nan 0.000 0.408 447 V N 1.230 121.062 119.914 -0.137 0.000 2.358 447 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 447 V C 1.989 177.998 176.094 -0.141 0.000 1.047 447 V CA 2.046 64.283 62.300 -0.107 0.000 1.035 447 V CB -0.982 30.809 31.823 -0.054 0.000 0.658 447 V HN 0.384 nan 8.190 nan 0.000 0.452 448 D N -0.492 119.814 120.400 -0.157 0.000 2.144 448 D HA -0.204 4.435 4.640 -0.000 0.000 0.199 448 D C 2.040 178.213 176.300 -0.211 0.000 0.984 448 D CA 1.468 55.374 54.000 -0.157 0.000 0.834 448 D CB -0.258 40.451 40.800 -0.152 0.000 0.955 448 D HN 0.394 nan 8.370 nan 0.000 0.465 449 M N 0.472 119.891 119.600 -0.303 0.000 2.117 449 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 449 M C 1.898 177.813 176.300 -0.641 0.000 1.065 449 M CA 1.255 56.267 55.300 -0.480 0.000 1.114 449 M CB 0.075 32.364 32.600 -0.519 0.000 1.361 449 M HN -0.145 nan 8.290 nan 0.000 0.408 450 V N 0.999 120.653 119.914 -0.434 0.000 2.343 450 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 450 V C 2.211 178.219 176.094 -0.144 0.000 1.051 450 V CA 2.009 64.135 62.300 -0.291 0.000 1.036 450 V CB -0.836 30.888 31.823 -0.164 0.000 0.654 450 V HN 0.502 nan 8.190 nan 0.000 0.451 451 K N -0.043 120.285 120.400 -0.119 0.000 2.063 451 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 451 K C 1.988 178.573 176.600 -0.024 0.000 1.048 451 K CA 1.943 58.196 56.287 -0.058 0.000 0.928 451 K CB -0.358 32.108 32.500 -0.056 0.000 0.713 451 K HN 0.491 nan 8.250 nan 0.000 0.442 452 D N 0.232 120.607 120.400 -0.043 0.000 2.104 452 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 452 D C 1.656 178.068 176.300 0.186 0.000 0.994 452 D CA 1.219 55.245 54.000 0.042 0.000 0.830 452 D CB 0.012 40.824 40.800 0.018 0.000 0.959 452 D HN 0.002 nan 8.370 nan 0.000 0.452 453 F N 1.036 120.937 119.950 -0.081 0.000 2.134 453 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 453 F C 2.583 178.331 175.800 -0.087 0.000 1.097 453 F CA 0.968 58.903 58.000 -0.109 0.000 1.264 453 F CB -1.143 37.742 39.000 -0.192 0.000 1.001 453 F HN 0.161 nan 8.300 nan 0.000 0.479 454 Q N -0.376 119.495 119.800 0.118 0.000 2.124 454 Q HA -0.135 4.204 4.340 -0.000 0.000 0.202 454 Q C 2.456 178.475 176.000 0.032 0.000 0.977 454 Q CA 1.475 57.305 55.803 0.045 0.000 0.850 454 Q CB -0.461 28.289 28.738 0.019 0.000 0.901 454 Q HN 0.371 nan 8.270 nan 0.000 0.429 455 A N 1.285 124.128 122.820 0.038 0.000 1.972 455 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 455 A C 1.700 179.298 177.584 0.025 0.000 1.169 455 A CA 1.098 53.151 52.037 0.027 0.000 0.635 455 A CB -0.135 18.880 19.000 0.025 0.000 0.810 455 A HN 0.183 nan 8.150 nan 0.000 0.446 456 R N -0.310 120.211 120.500 0.035 0.000 2.507 456 R HA 0.149 4.489 4.340 -0.000 0.000 0.298 456 R C 0.536 176.826 176.300 -0.017 0.000 0.999 456 R CA 0.650 56.758 56.100 0.013 0.000 1.082 456 R CB 0.012 30.326 30.300 0.024 0.000 1.246 456 R HN 0.738 nan 8.270 nan 0.000 0.553 457 S N -0.033 115.658 115.700 -0.015 0.000 3.641 457 S HA -0.140 4.330 4.470 -0.000 0.000 0.346 457 S C 0.165 174.721 174.600 -0.073 0.000 1.074 457 S CA 0.425 58.606 58.200 -0.031 0.000 1.026 457 S CB -1.741 61.445 63.200 -0.023 0.000 0.908 457 S HN 0.221 nan 8.310 nan 0.000 0.479 458 I N 2.422 122.918 120.570 -0.125 0.000 2.342 458 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 458 I C -1.745 174.252 176.117 -0.201 0.000 1.010 458 I CA -2.542 58.599 61.300 -0.265 0.000 1.308 458 I CB 0.176 37.777 38.000 -0.665 0.000 1.400 458 I HN 0.156 nan 8.210 nan 0.000 0.488 459 P HA 0.384 nan 4.420 nan 0.000 0.271 459 P C -0.557 176.692 177.300 -0.085 0.000 1.220 459 P CA -0.094 62.978 63.100 -0.046 0.000 0.768 459 P CB 1.485 33.203 31.700 0.031 0.000 0.848 460 I N 1.917 122.443 120.570 -0.074 0.000 2.685 460 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 460 I C -0.298 175.799 176.117 -0.034 0.000 1.292 460 I CA -0.455 60.779 61.300 -0.110 0.000 1.050 460 I CB 2.216 40.028 38.000 -0.314 0.000 1.301 460 I HN 0.095 nan 8.210 nan 0.000 0.425 461 D N 5.210 125.596 120.400 -0.024 0.000 2.388 461 D HA 0.310 4.950 4.640 -0.000 0.000 0.208 461 D C 0.554 176.748 176.300 -0.176 0.000 1.035 461 D CA 0.545 54.492 54.000 -0.089 0.000 0.875 461 D CB 1.389 42.132 40.800 -0.095 0.000 0.984 461 D HN 0.662 nan 8.370 nan 0.000 0.508 462 G N -0.299 108.355 108.800 -0.243 0.000 2.559 462 G HA2 0.439 4.399 3.960 -0.000 0.000 0.291 462 G HA3 0.439 4.399 3.960 -0.000 0.000 0.291 462 G C -1.799 173.182 174.900 0.134 0.000 1.424 462 G CA -0.490 44.503 45.100 -0.178 0.000 0.786 462 G HN -0.081 nan 8.290 nan 0.000 0.485 463 V N 0.043 120.178 119.914 0.369 0.000 2.495 463 V HA 0.749 4.869 4.120 -0.000 0.000 0.298 463 V C 0.755 177.122 176.094 0.454 0.000 1.031 463 V CA -0.153 62.375 62.300 0.380 0.000 0.871 463 V CB 1.677 33.593 31.823 0.155 0.000 0.988 463 V HN 1.185 nan 8.190 nan 0.000 0.432 464 G N 3.322 112.289 108.800 0.278 0.000 2.320 464 G HA2 0.565 4.525 3.960 -0.000 0.000 0.300 464 G HA3 0.565 4.525 3.960 -0.000 0.000 0.300 464 G C -0.945 173.926 174.900 -0.049 0.000 1.126 464 G CA -0.211 44.934 45.100 0.075 0.000 0.896 464 G HN 0.442 nan 8.290 nan 0.000 0.436 465 F N 1.653 121.605 119.950 0.004 0.000 2.350 465 F HA 0.241 4.768 4.527 -0.000 0.000 0.365 465 F C 1.783 177.526 175.800 -0.094 0.000 1.122 465 F CA -0.412 57.581 58.000 -0.011 0.000 1.139 465 F CB 1.782 40.791 39.000 0.015 0.000 1.220 465 F HN 0.559 nan 8.300 nan 0.000 0.499 466 Q N 2.238 122.027 119.800 -0.019 0.000 2.096 466 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 466 Q C 1.075 176.913 176.000 -0.271 0.000 0.982 466 Q CA 1.317 56.996 55.803 -0.206 0.000 0.850 466 Q CB -0.112 28.524 28.738 -0.170 0.000 0.901 466 Q HN 0.678 nan 8.270 nan 0.000 0.422 467 M N 0.163 119.721 119.600 -0.069 0.000 2.503 467 M HA -0.157 4.323 4.480 -0.000 0.000 0.208 467 M C -1.447 174.795 176.300 -0.096 0.000 0.434 467 M CA 0.520 55.794 55.300 -0.043 0.000 0.551 467 M CB -1.291 31.274 32.600 -0.058 0.000 2.025 467 M HN 0.231 nan 8.290 nan 0.000 0.827 468 H N 0.305 119.450 119.070 0.125 0.000 3.216 468 H HA 0.517 5.073 4.556 -0.000 0.000 0.263 468 H C 0.469 175.889 175.328 0.153 0.000 1.601 468 H CA 0.624 56.774 56.048 0.170 0.000 1.509 468 H CB -0.539 29.373 29.762 0.251 0.000 1.759 468 H HN 0.466 nan 8.280 nan 0.000 0.533 469 V N 0.058 120.073 119.914 0.167 0.000 2.966 469 V HA 0.419 4.539 4.120 -0.000 0.000 0.317 469 V C 0.737 176.907 176.094 0.126 0.000 1.070 469 V CA -1.011 61.361 62.300 0.121 0.000 1.008 469 V CB 1.486 33.321 31.823 0.020 0.000 1.070 469 V HN 0.477 nan 8.190 nan 0.000 0.457 470 c N 2.807 121.496 118.600 0.149 0.000 2.396 470 c HA 0.393 4.963 4.570 -0.000 0.000 0.359 470 c C 1.800 175.940 174.090 0.084 0.000 1.307 470 c CA 0.010 56.419 56.329 0.133 0.000 2.392 470 c CB 0.907 43.528 42.510 0.186 0.000 2.245 470 c HN 1.095 nan 8.230 nan 0.000 0.615 471 M N 1.851 121.497 119.600 0.076 0.000 2.159 471 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 471 M C 1.056 177.387 176.300 0.051 0.000 1.063 471 M CA 1.998 57.329 55.300 0.052 0.000 1.110 471 M CB -0.323 32.312 32.600 0.059 0.000 1.374 471 M HN 0.661 nan 8.290 nan 0.000 0.411 472 N N -1.796 116.957 118.700 0.087 0.000 2.240 472 N HA 0.108 4.848 4.740 -0.000 0.000 0.240 472 N C -1.407 174.198 175.510 0.158 0.000 1.277 472 N CA 0.030 53.134 53.050 0.091 0.000 0.873 472 N CB 1.154 39.689 38.487 0.080 0.000 1.222 472 N HN 0.344 nan 8.380 nan 0.000 0.507 473 Y N 1.548 121.860 120.300 0.020 0.000 2.482 473 Y HA 0.418 4.968 4.550 -0.000 0.000 0.334 473 Y C -2.815 173.106 175.900 0.034 0.000 1.091 473 Y CA -1.491 56.626 58.100 0.028 0.000 1.027 473 Y CB 2.135 40.617 38.460 0.037 0.000 1.306 473 Y HN -0.099 nan 8.280 nan 0.000 0.446 474 P HA 0.225 nan 4.420 nan 0.000 0.279 474 P C -0.637 176.478 177.300 -0.309 0.000 1.282 474 P CA -0.336 62.241 63.100 -0.872 0.000 0.788 474 P CB 1.082 32.309 31.700 -0.790 0.000 1.139 475 S N -0.462 115.107 115.700 -0.219 0.000 2.585 475 S HA 0.116 4.586 4.470 -0.000 0.000 0.273 475 S C 1.614 176.154 174.600 -0.100 0.000 1.339 475 S CA -0.594 57.544 58.200 -0.104 0.000 1.028 475 S CB -0.217 62.945 63.200 -0.062 0.000 0.906 475 S HN 0.242 nan 8.310 nan 0.000 0.528 476 I N 1.678 122.205 120.570 -0.071 0.000 2.286 476 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 476 I C 2.806 178.882 176.117 -0.069 0.000 1.115 476 I CA 1.641 62.899 61.300 -0.070 0.000 1.392 476 I CB -2.300 35.668 38.000 -0.053 0.000 1.065 476 I HN 0.894 nan 8.210 nan 0.000 0.418 477 A N 1.021 123.807 122.820 -0.057 0.000 1.908 477 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 477 A C 2.181 179.729 177.584 -0.060 0.000 1.181 477 A CA 2.335 54.341 52.037 -0.052 0.000 0.627 477 A CB -1.063 17.915 19.000 -0.038 0.000 0.818 477 A HN 0.508 nan 8.150 nan 0.000 0.445 478 N N -0.592 118.067 118.700 -0.070 0.000 2.171 478 N HA 0.001 4.741 4.740 -0.000 0.000 0.184 478 N C 1.608 177.072 175.510 -0.077 0.000 1.021 478 N CA 1.178 54.186 53.050 -0.070 0.000 0.854 478 N CB -0.249 38.185 38.487 -0.088 0.000 0.994 478 N HN 0.496 nan 8.380 nan 0.000 0.426 479 I N 0.454 120.965 120.570 -0.099 0.000 2.163 479 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 479 I C 2.065 178.097 176.117 -0.142 0.000 1.085 479 I CA 0.983 62.215 61.300 -0.113 0.000 1.347 479 I CB -0.195 37.734 38.000 -0.118 0.000 1.044 479 I HN 0.110 nan 8.210 nan 0.000 0.408 480 S N 0.711 116.340 115.700 -0.118 0.000 2.356 480 S HA -0.183 4.287 4.470 -0.000 0.000 0.223 480 S C 2.266 176.801 174.600 -0.109 0.000 1.032 480 S CA 1.356 59.483 58.200 -0.122 0.000 1.005 480 S CB -0.468 62.676 63.200 -0.093 0.000 0.867 480 S HN 0.551 nan 8.310 nan 0.000 0.449 481 A N 1.519 124.294 122.820 -0.076 0.000 1.933 481 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 481 A C 2.328 179.890 177.584 -0.037 0.000 1.175 481 A CA 1.740 53.746 52.037 -0.051 0.000 0.628 481 A CB -1.006 17.972 19.000 -0.035 0.000 0.814 481 A HN 0.518 nan 8.150 nan 0.000 0.444 482 A N -0.519 122.281 122.820 -0.033 0.000 1.873 482 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 482 A C 2.249 179.847 177.584 0.024 0.000 1.186 482 A CA 1.670 53.734 52.037 0.045 0.000 0.616 482 A CB -0.534 18.544 19.000 0.129 0.000 0.823 482 A HN 0.512 nan 8.150 nan 0.000 0.442 483 M N -0.646 118.807 119.600 -0.245 0.000 2.149 483 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 483 M C 2.235 178.462 176.300 -0.122 0.000 1.064 483 M CA 2.106 57.182 55.300 -0.372 0.000 1.102 483 M CB -0.373 31.916 32.600 -0.519 0.000 1.369 483 M HN 0.513 nan 8.290 nan 0.000 0.408 484 K N 1.014 121.354 120.400 -0.099 0.000 2.097 484 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 484 K C 1.750 178.340 176.600 -0.016 0.000 1.049 484 K CA 1.466 57.716 56.287 -0.062 0.000 0.933 484 K CB 0.044 32.507 32.500 -0.062 0.000 0.717 484 K HN 0.183 nan 8.250 nan 0.000 0.442 485 K N 0.032 120.439 120.400 0.012 0.000 2.103 485 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 485 K C 1.896 178.526 176.600 0.051 0.000 1.048 485 K CA 1.534 57.839 56.287 0.031 0.000 0.930 485 K CB 0.020 32.547 32.500 0.045 0.000 0.716 485 K HN 0.005 nan 8.250 nan 0.000 0.444 486 V N 0.392 120.366 119.914 0.101 0.000 2.407 486 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 486 V C 2.143 178.276 176.094 0.065 0.000 1.041 486 V CA 1.156 63.529 62.300 0.122 0.000 1.040 486 V CB -0.103 31.881 31.823 0.269 0.000 0.671 486 V HN 0.062 nan 8.190 nan 0.000 0.455 487 V N 0.461 120.392 119.914 0.029 0.000 2.332 487 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 487 V C 2.148 178.239 176.094 -0.005 0.000 1.055 487 V CA 2.245 64.541 62.300 -0.007 0.000 1.038 487 V CB -0.668 31.125 31.823 -0.051 0.000 0.651 487 V HN 0.558 nan 8.190 nan 0.000 0.450 488 D N -0.260 120.137 120.400 -0.004 0.000 2.348 488 D HA -0.016 4.623 4.640 -0.000 0.000 0.216 488 D C 1.718 178.017 176.300 -0.002 0.000 0.970 488 D CA 0.763 54.759 54.000 -0.007 0.000 0.889 488 D CB -0.030 40.764 40.800 -0.009 0.000 0.912 488 D HN 0.379 nan 8.370 nan 0.000 0.524 489 L N -0.818 120.408 121.223 0.005 0.000 2.592 489 L HA 0.210 4.550 4.340 -0.000 0.000 0.227 489 L C 1.466 178.339 176.870 0.005 0.000 1.127 489 L CA 0.241 55.083 54.840 0.004 0.000 0.884 489 L CB 0.058 42.119 42.059 0.003 0.000 1.065 489 L HN 0.076 nan 8.230 nan 0.000 0.457 490 G N 0.220 109.024 108.800 0.006 0.000 2.157 490 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 490 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 490 G C 0.199 175.105 174.900 0.011 0.000 0.979 490 G CA -0.106 44.997 45.100 0.005 0.000 0.650 490 G HN 0.211 nan 8.290 nan 0.000 0.529 491 L N 0.162 121.398 121.223 0.021 0.000 2.387 491 L HA 0.618 4.958 4.340 -0.000 0.000 0.266 491 L C 1.332 178.233 176.870 0.053 0.000 1.059 491 L CA -1.192 53.665 54.840 0.029 0.000 0.801 491 L CB 0.866 42.946 42.059 0.033 0.000 1.223 491 L HN 0.004 nan 8.230 nan 0.000 0.456 492 L N 1.207 122.464 121.223 0.056 0.000 2.439 492 L HA 0.232 4.572 4.340 -0.000 0.000 0.269 492 L C -0.398 176.622 176.870 0.249 0.000 1.179 492 L CA -0.295 54.624 54.840 0.131 0.000 0.828 492 L CB 0.887 43.035 42.059 0.150 0.000 1.106 492 L HN 0.233 nan 8.230 nan 0.000 0.467 493 V N 3.101 123.170 119.914 0.259 0.000 2.448 493 V HA 0.396 4.516 4.120 -0.000 0.000 0.295 493 V C -0.159 176.191 176.094 0.427 0.000 1.025 493 V CA -0.690 61.824 62.300 0.358 0.000 0.859 493 V CB 1.712 33.636 31.823 0.168 0.000 0.988 493 V HN 0.649 nan 8.190 nan 0.000 0.431 494 K N 4.884 125.537 120.400 0.422 0.000 2.426 494 K HA 0.622 4.942 4.320 -0.000 0.000 0.254 494 K C -1.215 175.434 176.600 0.081 0.000 0.936 494 K CA -0.688 55.697 56.287 0.165 0.000 0.801 494 K CB 1.715 34.111 32.500 -0.174 0.000 1.139 494 K HN 0.620 nan 8.250 nan 0.000 0.424 495 I N 4.522 125.033 120.570 -0.100 0.000 2.337 495 I HA 0.048 4.218 4.170 -0.000 0.000 0.291 495 I C 1.258 177.305 176.117 -0.117 0.000 1.046 495 I CA -0.098 61.132 61.300 -0.116 0.000 1.324 495 I CB 1.500 39.340 38.000 -0.266 0.000 1.409 495 I HN 0.831 nan 8.210 nan 0.000 0.494 496 T N 0.907 115.388 114.554 -0.122 0.000 3.023 496 T HA 0.174 4.524 4.350 -0.000 0.000 0.249 496 T C 0.771 175.420 174.700 -0.085 0.000 1.050 496 T CA 0.172 62.177 62.100 -0.158 0.000 1.088 496 T CB 0.135 68.865 68.868 -0.231 0.000 0.946 496 T HN 0.601 nan 8.240 nan 0.000 0.480 497 E N 1.049 121.142 120.200 -0.179 0.000 3.521 497 E HA 0.306 4.656 4.350 -0.000 0.000 0.183 497 E C -0.997 175.481 176.600 -0.204 0.000 0.981 497 E CA -0.505 55.766 56.400 -0.215 0.000 1.349 497 E CB 0.622 29.785 29.700 -0.895 0.000 1.102 497 E HN 0.194 nan 8.360 nan 0.000 0.449 498 L N 3.090 124.308 121.223 -0.008 0.000 2.559 498 L HA 0.077 4.417 4.340 -0.000 0.000 0.274 498 L C -0.525 176.469 176.870 0.208 0.000 1.205 498 L CA 0.741 55.605 54.840 0.040 0.000 0.907 498 L CB 0.004 42.126 42.059 0.105 0.000 1.153 498 L HN 0.162 nan 8.230 nan 0.000 0.490 499 D N 3.175 123.684 120.400 0.181 0.000 2.583 499 D HA 0.522 5.162 4.640 -0.000 0.000 0.248 499 D C -1.384 174.980 176.300 0.106 0.000 1.209 499 D CA -0.596 53.573 54.000 0.282 0.000 0.848 499 D CB 1.593 42.673 40.800 0.467 0.000 1.431 499 D HN 0.190 nan 8.370 nan 0.000 0.436 500 V N 0.223 120.188 119.914 0.084 0.000 2.398 500 V HA 0.708 4.827 4.120 -0.000 0.000 0.282 500 V C -0.044 176.119 176.094 0.114 0.000 1.014 500 V CA -0.882 61.411 62.300 -0.010 0.000 0.838 500 V CB 0.927 32.593 31.823 -0.261 0.000 1.018 500 V HN 0.926 nan 8.190 nan 0.000 0.432 501 A N 4.065 126.956 122.820 0.118 0.000 2.409 501 A HA 0.547 4.867 4.320 -0.000 0.000 0.262 501 A C 1.100 178.750 177.584 0.111 0.000 1.113 501 A CA -0.101 52.009 52.037 0.122 0.000 0.790 501 A CB 0.977 20.039 19.000 0.103 0.000 1.046 501 A HN 0.645 nan 8.150 nan 0.000 0.496 502 V N 2.918 122.915 119.914 0.138 0.000 2.407 502 V HA -0.055 4.065 4.120 -0.000 0.000 0.245 502 V C 0.848 177.003 176.094 0.102 0.000 1.041 502 V CA 1.360 63.755 62.300 0.158 0.000 1.040 502 V CB -0.566 31.444 31.823 0.312 0.000 0.671 502 V HN 0.814 nan 8.190 nan 0.000 0.455 503 N N 0.788 119.499 118.700 0.017 0.000 2.269 503 N HA 0.472 5.212 4.740 -0.000 0.000 0.304 503 N C -1.043 174.429 175.510 -0.064 0.000 1.072 503 N CA -0.267 52.761 53.050 -0.037 0.000 0.802 503 N CB 2.359 40.740 38.487 -0.176 0.000 1.348 503 N HN 0.149 nan 8.380 nan 0.000 0.484 504 Q N 1.610 121.310 119.800 -0.167 0.000 2.313 504 Q HA 0.286 4.626 4.340 -0.000 0.000 0.260 504 Q C -2.353 173.283 176.000 -0.607 0.000 0.972 504 Q CA -1.321 54.263 55.803 -0.365 0.000 0.886 504 Q CB 2.755 31.394 28.738 -0.165 0.000 1.373 504 Q HN 0.224 nan 8.270 nan 0.000 0.416 505 P HA -0.080 nan 4.420 nan 0.000 0.225 505 P C 0.391 177.358 177.300 -0.555 0.000 1.148 505 P CA 1.136 63.699 63.100 -0.895 0.000 0.779 505 P CB 0.261 31.310 31.700 -1.085 0.000 0.780 506 H N -2.757 116.146 119.070 -0.279 0.000 2.529 506 H HA 0.267 4.823 4.556 -0.000 0.000 0.277 506 H C 0.189 175.433 175.328 -0.141 0.000 1.004 506 H CA -0.132 55.822 56.048 -0.156 0.000 1.167 506 H CB -0.132 29.557 29.762 -0.122 0.000 1.445 506 H HN 0.157 nan 8.280 nan 0.000 0.554 507 c N -0.057 118.522 118.600 -0.035 0.000 2.994 507 c HA 0.136 4.706 4.570 -0.000 0.000 0.304 507 c C 0.602 174.706 174.090 0.022 0.000 1.273 507 c CA -1.091 55.223 56.329 -0.026 0.000 1.537 507 c CB 2.148 44.669 42.510 0.018 0.000 2.001 507 c HN 0.546 nan 8.230 nan 0.000 0.471 508 D N 1.106 121.517 120.400 0.018 0.000 2.751 508 D HA -0.171 4.469 4.640 -0.000 0.000 0.233 508 D C 0.753 177.073 176.300 0.034 0.000 1.149 508 D CA 1.749 55.770 54.000 0.035 0.000 0.682 508 D CB -0.895 39.938 40.800 0.054 0.000 1.068 508 D HN 1.732 nan 8.370 nan 0.000 0.429 509 A N -1.133 121.698 122.820 0.019 0.000 2.745 509 A HA -0.273 4.046 4.320 -0.000 0.000 0.296 509 A C 0.469 178.061 177.584 0.014 0.000 1.500 509 A CA 1.064 53.107 52.037 0.010 0.000 0.766 509 A CB -2.412 16.582 19.000 -0.011 0.000 1.030 509 A HN 0.892 nan 8.150 nan 0.000 0.489 510 Y N 0.683 120.947 120.300 -0.061 0.000 2.712 510 Y HA 0.339 4.889 4.550 -0.000 0.000 0.333 510 Y C -0.502 175.362 175.900 -0.060 0.000 1.225 510 Y CA -0.064 57.998 58.100 -0.064 0.000 1.499 510 Y CB 0.724 39.129 38.460 -0.091 0.000 1.288 510 Y HN 0.348 nan 8.280 nan 0.000 0.575 511 P HA 0.186 nan 4.420 nan 0.000 0.258 511 P C 0.444 177.463 177.300 -0.468 0.000 1.416 511 P CA 0.661 63.086 63.100 -1.125 0.000 0.927 511 P CB 0.123 31.214 31.700 -1.016 0.000 1.444 512 A N 1.406 124.077 122.820 -0.249 0.000 2.024 512 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 512 A C 1.553 179.068 177.584 -0.115 0.000 1.164 512 A CA 1.269 53.219 52.037 -0.146 0.000 0.643 512 A CB -0.601 18.347 19.000 -0.087 0.000 0.806 512 A HN 0.219 nan 8.150 nan 0.000 0.451 513 N N -0.650 117.987 118.700 -0.104 0.000 2.351 513 N HA 0.090 4.830 4.740 -0.000 0.000 0.254 513 N C -0.329 175.158 175.510 -0.039 0.000 1.241 513 N CA -0.129 52.890 53.050 -0.053 0.000 0.883 513 N CB 0.503 38.980 38.487 -0.017 0.000 1.202 513 N HN 0.499 nan 8.380 nan 0.000 0.512 514 K N 1.371 121.713 120.400 -0.097 0.000 2.489 514 K HA 0.095 4.415 4.320 -0.000 0.000 0.278 514 K C -0.320 176.287 176.600 0.012 0.000 1.000 514 K CA 0.293 56.550 56.287 -0.051 0.000 1.012 514 K CB 0.532 32.936 32.500 -0.160 0.000 0.903 514 K HN 0.078 nan 8.250 nan 0.000 0.485 515 I N 4.343 124.958 120.570 0.075 0.000 2.330 515 I HA 0.169 4.338 4.170 -0.000 0.000 0.286 515 I C -0.534 175.695 176.117 0.187 0.000 1.025 515 I CA -0.506 60.856 61.300 0.103 0.000 1.197 515 I CB 0.980 39.054 38.000 0.123 0.000 1.358 515 I HN 0.592 nan 8.210 nan 0.000 0.467 516 N N 7.585 126.363 118.700 0.130 0.000 2.648 516 N HA 0.368 5.107 4.740 -0.000 0.000 0.272 516 N C -2.616 172.947 175.510 0.088 0.000 1.118 516 N CA -0.946 52.218 53.050 0.189 0.000 0.973 516 N CB 1.812 40.383 38.487 0.139 0.000 1.565 516 N HN 0.276 nan 8.380 nan 0.000 0.542 517 P HA 0.290 nan 4.420 nan 0.000 0.276 517 P C -0.467 176.758 177.300 -0.126 0.000 1.261 517 P CA -0.728 62.396 63.100 0.040 0.000 0.800 517 P CB 0.719 32.404 31.700 -0.024 0.000 1.066 518 L N 1.455 122.358 121.223 -0.533 0.000 2.525 518 L HA 0.180 4.520 4.340 -0.000 0.000 0.278 518 L C 0.435 177.081 176.870 -0.375 0.000 1.218 518 L CA 0.835 55.229 54.840 -0.743 0.000 0.878 518 L CB -0.128 41.032 42.059 -1.498 0.000 1.127 518 L HN 0.719 nan 8.230 nan 0.000 0.492 519 T N 0.279 114.680 114.554 -0.254 0.000 2.950 519 T HA 0.372 4.722 4.350 -0.000 0.000 0.288 519 T C 0.703 175.307 174.700 -0.160 0.000 1.035 519 T CA -0.079 61.922 62.100 -0.164 0.000 1.028 519 T CB 1.324 70.131 68.868 -0.101 0.000 1.109 519 T HN 0.691 nan 8.240 nan 0.000 0.514 520 E N 1.066 121.192 120.200 -0.124 0.000 2.051 520 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 520 E C 2.277 178.805 176.600 -0.120 0.000 0.991 520 E CA 1.733 58.062 56.400 -0.119 0.000 0.799 520 E CB -0.816 28.837 29.700 -0.078 0.000 0.748 520 E HN 0.780 nan 8.360 nan 0.000 0.449 521 A N 1.028 123.792 122.820 -0.095 0.000 1.917 521 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 521 A C 2.490 180.030 177.584 -0.073 0.000 1.182 521 A CA 2.357 54.345 52.037 -0.081 0.000 0.633 521 A CB -1.206 17.760 19.000 -0.057 0.000 0.819 521 A HN 0.469 nan 8.150 nan 0.000 0.448 522 A N -0.934 121.843 122.820 -0.071 0.000 1.902 522 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 522 A C 2.106 179.658 177.584 -0.053 0.000 1.181 522 A CA 1.638 53.647 52.037 -0.046 0.000 0.623 522 A CB -0.570 18.408 19.000 -0.037 0.000 0.818 522 A HN 0.670 nan 8.150 nan 0.000 0.443 523 Q N -0.431 119.306 119.800 -0.105 0.000 2.124 523 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 523 Q C 2.009 177.948 176.000 -0.102 0.000 0.977 523 Q CA 1.469 57.202 55.803 -0.116 0.000 0.850 523 Q CB -0.326 28.299 28.738 -0.188 0.000 0.901 523 Q HN 0.686 nan 8.270 nan 0.000 0.429 524 L N -0.155 120.996 121.223 -0.121 0.000 2.109 524 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 524 L C 2.495 179.332 176.870 -0.056 0.000 1.086 524 L CA 0.648 55.416 54.840 -0.119 0.000 0.760 524 L CB -0.562 41.387 42.059 -0.182 0.000 0.910 524 L HN 0.195 nan 8.230 nan 0.000 0.437 525 A N -0.217 122.581 122.820 -0.038 0.000 1.908 525 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 525 A C 2.277 179.877 177.584 0.026 0.000 1.181 525 A CA 1.987 54.021 52.037 -0.005 0.000 0.627 525 A CB -0.558 18.443 19.000 0.002 0.000 0.818 525 A HN 0.491 nan 8.150 nan 0.000 0.445 526 Q N -0.257 119.570 119.800 0.044 0.000 2.119 526 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 526 Q C 2.126 178.230 176.000 0.174 0.000 0.972 526 Q CA 1.848 57.722 55.803 0.118 0.000 0.847 526 Q CB -0.169 28.657 28.738 0.146 0.000 0.903 526 Q HN 0.703 nan 8.270 nan 0.000 0.433 527 K N 0.789 121.242 120.400 0.089 0.000 2.020 527 K HA -0.272 4.048 4.320 -0.000 0.000 0.212 527 K C 2.124 178.784 176.600 0.100 0.000 1.050 527 K CA 1.989 58.327 56.287 0.085 0.000 0.929 527 K CB -0.173 32.336 32.500 0.016 0.000 0.714 527 K HN 0.045 nan 8.250 nan 0.000 0.443 528 K N 0.156 120.589 120.400 0.055 0.000 2.097 528 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 528 K C 2.332 178.958 176.600 0.044 0.000 1.049 528 K CA 1.473 57.785 56.287 0.041 0.000 0.933 528 K CB -0.101 32.408 32.500 0.016 0.000 0.717 528 K HN 0.003 nan 8.250 nan 0.000 0.442 529 R N -0.186 120.341 120.500 0.045 0.000 2.066 529 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 529 R C 1.900 178.186 176.300 -0.024 0.000 1.131 529 R CA 1.742 57.841 56.100 -0.002 0.000 0.955 529 R CB -0.956 29.330 30.300 -0.023 0.000 0.851 529 R HN 0.287 nan 8.270 nan 0.000 0.432 530 Y N -0.500 119.796 120.300 -0.007 0.000 2.181 530 Y HA -0.275 4.275 4.550 -0.000 0.000 0.288 530 Y C 2.718 178.564 175.900 -0.089 0.000 1.146 530 Y CA 1.779 59.858 58.100 -0.036 0.000 1.164 530 Y CB -0.791 37.688 38.460 0.031 0.000 0.982 530 Y HN 0.267 nan 8.280 nan 0.000 0.515 531 c N 0.299 118.974 118.600 0.124 0.000 2.413 531 c HA -0.228 4.342 4.570 -0.000 0.000 0.276 531 c C 2.513 176.603 174.090 -0.001 0.000 1.236 531 c CA 1.913 58.272 56.329 0.050 0.000 1.735 531 c CB -1.110 41.437 42.510 0.061 0.000 2.031 531 c HN 0.553 nan 8.230 nan 0.000 0.474 532 D N 0.022 120.418 120.400 -0.007 0.000 2.123 532 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 532 D C 2.280 178.547 176.300 -0.054 0.000 0.992 532 D CA 1.512 55.496 54.000 -0.027 0.000 0.833 532 D CB -0.459 40.324 40.800 -0.029 0.000 0.954 532 D HN 0.414 nan 8.370 nan 0.000 0.455 533 V N 0.583 120.446 119.914 -0.085 0.000 2.307 533 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 533 V C 2.660 178.687 176.094 -0.112 0.000 1.045 533 V CA 0.969 63.200 62.300 -0.114 0.000 1.024 533 V CB -0.385 31.338 31.823 -0.165 0.000 0.651 533 V HN 0.049 nan 8.190 nan 0.000 0.449 534 V N 0.194 120.009 119.914 -0.166 0.000 2.407 534 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 534 V C 2.411 178.487 176.094 -0.029 0.000 1.055 534 V CA 2.381 64.572 62.300 -0.183 0.000 1.049 534 V CB -0.711 30.868 31.823 -0.407 0.000 0.662 534 V HN 0.591 nan 8.190 nan 0.000 0.455 535 K N 0.498 120.883 120.400 -0.025 0.000 2.057 535 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 535 K C 2.186 178.779 176.600 -0.012 0.000 1.049 535 K CA 1.512 57.799 56.287 0.001 0.000 0.931 535 K CB -0.335 32.165 32.500 -0.000 0.000 0.714 535 K HN 0.407 nan 8.250 nan 0.000 0.440 536 A N 0.485 123.288 122.820 -0.028 0.000 1.902 536 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 536 A C 2.062 179.614 177.584 -0.053 0.000 1.181 536 A CA 1.512 53.520 52.037 -0.049 0.000 0.623 536 A CB -0.961 18.001 19.000 -0.063 0.000 0.818 536 A HN 0.599 nan 8.150 nan 0.000 0.443 537 Y N 0.557 120.760 120.300 -0.161 0.000 2.097 537 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 537 Y C 2.015 177.810 175.900 -0.176 0.000 1.152 537 Y CA 2.097 60.081 58.100 -0.192 0.000 1.136 537 Y CB -0.327 38.005 38.460 -0.213 0.000 0.975 537 Y HN 0.226 nan 8.280 nan 0.000 0.498 538 L N -0.302 120.880 121.223 -0.068 0.000 2.046 538 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 538 L C 1.946 178.733 176.870 -0.137 0.000 1.077 538 L CA 1.528 56.301 54.840 -0.112 0.000 0.747 538 L CB -0.577 41.501 42.059 0.031 0.000 0.896 538 L HN 0.189 nan 8.230 nan 0.000 0.432 539 D N -0.981 119.358 120.400 -0.102 0.000 2.224 539 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 539 D C 2.101 178.328 176.300 -0.122 0.000 0.965 539 D CA 1.226 55.173 54.000 -0.088 0.000 0.852 539 D CB 0.089 40.852 40.800 -0.062 0.000 0.947 539 D HN 0.243 nan 8.370 nan 0.000 0.494 540 T N -0.387 114.061 114.554 -0.177 0.000 3.033 540 T HA 0.116 4.466 4.350 -0.000 0.000 0.248 540 T C 0.868 175.428 174.700 -0.233 0.000 1.040 540 T CA 0.095 62.082 62.100 -0.188 0.000 1.133 540 T CB 0.855 69.604 68.868 -0.198 0.000 0.895 540 T HN -0.143 nan 8.240 nan 0.000 0.465 541 V N 4.365 124.064 119.914 -0.358 0.000 2.333 541 V HA 0.334 4.454 4.120 -0.000 0.000 0.274 541 V C -2.455 173.462 176.094 -0.294 0.000 1.028 541 V CA -2.361 59.702 62.300 -0.396 0.000 0.851 541 V CB 1.090 32.464 31.823 -0.748 0.000 1.000 541 V HN 0.148 nan 8.190 nan 0.000 0.456 542 P HA 0.086 nan 4.420 nan 0.000 0.268 542 P C 1.242 178.486 177.300 -0.093 0.000 1.208 542 P CA 0.014 63.048 63.100 -0.109 0.000 0.777 542 P CB 0.760 32.419 31.700 -0.068 0.000 0.875 543 V N 2.472 122.361 119.914 -0.041 0.000 2.277 543 V HA -0.331 3.789 4.120 -0.000 0.000 0.253 543 V C 1.682 177.793 176.094 0.028 0.000 1.067 543 V CA 2.324 64.631 62.300 0.012 0.000 1.047 543 V CB -1.206 30.644 31.823 0.045 0.000 0.649 543 V HN 0.653 nan 8.190 nan 0.000 0.447 544 N N -0.978 117.732 118.700 0.017 0.000 2.515 544 N HA -0.083 4.657 4.740 -0.000 0.000 0.185 544 N C 1.393 176.920 175.510 0.029 0.000 1.109 544 N CA 0.270 53.339 53.050 0.032 0.000 0.903 544 N CB 0.036 38.537 38.487 0.024 0.000 0.969 544 N HN 0.621 nan 8.380 nan 0.000 0.450 545 Q N 0.064 119.864 119.800 0.000 0.000 2.219 545 Q HA 0.183 4.523 4.340 -0.000 0.000 0.209 545 Q C -0.401 175.604 176.000 0.008 0.000 0.854 545 Q CA -0.125 55.682 55.803 0.006 0.000 0.960 545 Q CB 0.725 29.452 28.738 -0.019 0.000 1.116 545 Q HN 0.133 nan 8.270 nan 0.000 0.500 546 R N 0.513 121.008 120.500 -0.008 0.000 2.272 546 R HA 0.134 4.473 4.340 -0.000 0.000 0.334 546 R C 1.070 177.477 176.300 0.177 0.000 1.117 546 R CA -0.097 56.007 56.100 0.006 0.000 0.966 546 R CB 0.412 30.612 30.300 -0.167 0.000 1.049 546 R HN 0.195 nan 8.270 nan 0.000 0.477 547 G N 1.647 110.600 108.800 0.256 0.000 2.650 547 G HA2 0.206 4.166 3.960 -0.000 0.000 0.214 547 G HA3 0.206 4.166 3.960 -0.000 0.000 0.214 547 G C 0.595 175.598 174.900 0.171 0.000 1.136 547 G CA 0.610 45.874 45.100 0.274 0.000 0.789 547 G HN 0.831 nan 8.290 nan 0.000 0.536 548 G N -1.017 107.889 108.800 0.176 0.000 2.357 548 G HA2 0.163 4.123 3.960 -0.000 0.000 0.643 548 G HA3 0.163 4.123 3.960 -0.000 0.000 0.643 548 G C -1.284 173.595 174.900 -0.034 0.000 1.358 548 G CA -0.821 44.389 45.100 0.184 0.000 0.986 548 G HN 0.435 nan 8.290 nan 0.000 0.620 549 I N 0.724 121.365 120.570 0.118 0.000 2.466 549 I HA 0.572 4.741 4.170 -0.000 0.000 0.289 549 I C 0.006 176.270 176.117 0.245 0.000 1.026 549 I CA -0.726 60.596 61.300 0.038 0.000 1.078 549 I CB 2.172 40.218 38.000 0.077 0.000 1.249 549 I HN 0.446 nan 8.210 nan 0.000 0.429 550 S N 4.491 120.297 115.700 0.177 0.000 2.536 550 S HA 0.677 5.147 4.470 -0.000 0.000 0.298 550 S C -0.434 174.309 174.600 0.239 0.000 1.083 550 S CA -0.732 57.601 58.200 0.222 0.000 0.995 550 S CB 2.567 65.856 63.200 0.147 0.000 1.058 550 S HN 0.452 nan 8.310 nan 0.000 0.488 551 V N 0.031 120.094 119.914 0.249 0.000 2.630 551 V HA 0.545 4.665 4.120 -0.000 0.000 0.305 551 V C -0.331 175.904 176.094 0.235 0.000 1.046 551 V CA -0.878 61.598 62.300 0.293 0.000 0.934 551 V CB 1.293 33.339 31.823 0.372 0.000 1.003 551 V HN 1.051 nan 8.190 nan 0.000 0.451 552 W N 4.765 126.108 121.300 0.073 0.000 1.496 552 W HA 0.577 5.237 4.660 -0.000 0.000 0.422 552 W C 0.479 177.037 176.519 0.066 0.000 0.638 552 W CA 0.687 58.049 57.345 0.030 0.000 2.105 552 W CB 0.103 29.616 29.460 0.089 0.000 1.639 552 W HN 1.254 nan 8.180 nan 0.000 0.304 553 G N 0.582 109.308 108.800 -0.123 0.000 2.340 553 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.527 553 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.527 553 G C 0.161 175.047 174.900 -0.024 0.000 1.381 553 G CA -0.196 44.826 45.100 -0.131 0.000 1.001 553 G HN 0.121 nan 8.290 nan 0.000 0.626 554 T N -2.787 111.759 114.554 -0.012 0.000 3.252 554 T HA 0.488 4.838 4.350 -0.000 0.000 0.233 554 T C 1.400 176.214 174.700 0.190 0.000 0.975 554 T CA 1.608 63.782 62.100 0.123 0.000 1.318 554 T CB -0.141 68.769 68.868 0.070 0.000 1.014 554 T HN 1.411 nan 8.240 nan 0.000 0.418 555 T N 0.988 115.525 114.554 -0.028 0.000 2.882 555 T HA 0.268 4.618 4.350 -0.000 0.000 0.287 555 T C 0.434 175.083 174.700 -0.085 0.000 0.992 555 T CA -0.557 61.457 62.100 -0.144 0.000 1.076 555 T CB 0.741 69.234 68.868 -0.625 0.000 0.961 555 T HN 0.151 nan 8.240 nan 0.000 0.490 556 D N 3.134 123.535 120.400 0.003 0.000 2.271 556 D HA -0.065 4.575 4.640 -0.000 0.000 0.207 556 D C 2.005 178.300 176.300 -0.009 0.000 0.983 556 D CA 1.331 55.367 54.000 0.061 0.000 0.878 556 D CB -0.247 40.669 40.800 0.193 0.000 0.920 556 D HN 0.703 nan 8.370 nan 0.000 0.479 557 A N 0.113 122.885 122.820 -0.081 0.000 2.121 557 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 557 A C 1.521 178.959 177.584 -0.243 0.000 1.154 557 A CA 0.974 52.960 52.037 -0.085 0.000 0.679 557 A CB -0.148 18.849 19.000 -0.004 0.000 0.795 557 A HN 0.133 nan 8.150 nan 0.000 0.458 558 N N -0.887 117.584 118.700 -0.381 0.000 2.571 558 N HA 0.087 4.827 4.740 -0.000 0.000 0.298 558 N C -0.397 174.996 175.510 -0.195 0.000 1.671 558 N CA 0.151 52.910 53.050 -0.484 0.000 0.900 558 N CB 0.285 38.093 38.487 -1.131 0.000 1.365 558 N HN 0.095 nan 8.380 nan 0.000 0.493 559 T N -0.214 114.300 114.554 -0.066 0.000 2.856 559 T HA 0.092 4.442 4.350 -0.000 0.000 0.292 559 T C 1.541 176.307 174.700 0.110 0.000 0.980 559 T CA -0.625 61.521 62.100 0.077 0.000 1.091 559 T CB 0.220 69.145 68.868 0.096 0.000 0.936 559 T HN 0.400 nan 8.240 nan 0.000 0.503 560 W N 5.667 126.975 121.300 0.013 0.000 2.421 560 W HA -0.057 4.603 4.660 -0.000 0.000 0.270 560 W C 1.042 177.520 176.519 -0.069 0.000 1.233 560 W CA 0.521 57.862 57.345 -0.006 0.000 1.226 560 W CB -1.277 28.235 29.460 0.085 0.000 1.121 560 W HN 0.645 nan 8.180 nan 0.000 0.579 561 L N 1.084 121.887 121.223 -0.701 0.000 2.083 561 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 561 L C 2.352 178.987 176.870 -0.391 0.000 1.083 561 L CA 1.726 56.090 54.840 -0.792 0.000 0.752 561 L CB -0.889 40.910 42.059 -0.432 0.000 0.899 561 L HN -0.155 nan 8.230 nan 0.000 0.433 562 D N 0.067 120.374 120.400 -0.155 0.000 2.178 562 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 562 D C 2.108 178.337 176.300 -0.119 0.000 0.974 562 D CA 1.405 55.393 54.000 -0.019 0.000 0.841 562 D CB -0.153 40.644 40.800 -0.005 0.000 0.953 562 D HN 0.347 nan 8.370 nan 0.000 0.478 563 G N 0.856 109.560 108.800 -0.161 0.000 2.395 563 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.214 563 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.214 563 G C 1.603 176.339 174.900 -0.273 0.000 1.177 563 G CA 0.274 45.281 45.100 -0.155 0.000 0.794 563 G HN 0.221 nan 8.290 nan 0.000 0.532 564 L N -0.340 120.614 121.223 -0.449 0.000 2.043 564 L HA -0.040 4.300 4.340 -0.000 0.000 0.212 564 L C 1.723 178.149 176.870 -0.739 0.000 1.075 564 L CA 1.518 55.953 54.840 -0.675 0.000 0.752 564 L CB -0.422 40.941 42.059 -1.160 0.000 0.891 564 L HN 0.301 nan 8.230 nan 0.000 0.432 565 Y N -1.110 118.821 120.300 -0.615 0.000 2.658 565 Y HA 0.267 4.817 4.550 -0.000 0.000 0.276 565 Y C 2.066 177.519 175.900 -0.745 0.000 1.167 565 Y CA -0.316 57.263 58.100 -0.869 0.000 1.230 565 Y CB -0.607 36.909 38.460 -1.574 0.000 1.144 565 Y HN 0.137 nan 8.280 nan 0.000 0.529 566 R N 0.899 121.229 120.500 -0.284 0.000 2.119 566 R HA -0.228 4.112 4.340 -0.000 0.000 0.246 566 R C 1.415 177.682 176.300 -0.055 0.000 1.146 566 R CA 2.185 58.219 56.100 -0.111 0.000 0.962 566 R CB 0.128 30.377 30.300 -0.085 0.000 0.863 566 R HN 0.487 nan 8.270 nan 0.000 0.442 567 E N -0.208 119.943 120.200 -0.081 0.000 2.047 567 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 567 E C 2.155 178.753 176.600 -0.004 0.000 0.987 567 E CA 1.369 57.749 56.400 -0.033 0.000 0.799 567 E CB 0.008 29.685 29.700 -0.039 0.000 0.752 567 E HN 0.398 nan 8.360 nan 0.000 0.449 568 Q N -0.293 119.471 119.800 -0.060 0.000 2.167 568 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 568 Q C 1.422 177.560 176.000 0.231 0.000 0.970 568 Q CA 0.957 56.763 55.803 0.006 0.000 0.855 568 Q CB 0.023 28.635 28.738 -0.210 0.000 0.911 568 Q HN 0.207 nan 8.270 nan 0.000 0.438 569 F N 1.256 121.185 119.950 -0.035 0.000 2.811 569 F HA 0.096 4.623 4.527 -0.000 0.000 0.301 569 F C 0.026 175.825 175.800 -0.003 0.000 1.151 569 F CA 0.047 58.032 58.000 -0.025 0.000 1.412 569 F CB -0.634 38.300 39.000 -0.109 0.000 1.113 569 F HN 0.119 nan 8.300 nan 0.000 0.579 570 E N 0.419 120.724 120.200 0.176 0.000 2.269 570 E HA -0.310 4.040 4.350 -0.000 0.000 0.223 570 E C -0.451 176.193 176.600 0.074 0.000 1.244 570 E CA 0.534 56.990 56.400 0.094 0.000 0.713 570 E CB -1.614 28.129 29.700 0.072 0.000 1.178 570 E HN 0.320 nan 8.360 nan 0.000 0.370 571 D N -1.439 119.009 120.400 0.079 0.000 3.059 571 D HA -0.172 4.468 4.640 -0.000 0.000 0.220 571 D C -0.117 176.210 176.300 0.046 0.000 1.169 571 D CA 1.616 55.648 54.000 0.052 0.000 0.902 571 D CB -0.707 40.110 40.800 0.029 0.000 1.116 571 D HN 0.608 nan 8.370 nan 0.000 0.417 572 E N 0.062 120.295 120.200 0.054 0.000 2.242 572 E HA 0.324 4.674 4.350 -0.000 0.000 0.275 572 E C 0.248 176.785 176.600 -0.105 0.000 1.002 572 E CA -0.590 55.793 56.400 -0.028 0.000 0.841 572 E CB 1.284 30.944 29.700 -0.067 0.000 1.109 572 E HN -0.039 nan 8.360 nan 0.000 0.394 573 K N 2.938 123.230 120.400 -0.180 0.000 2.180 573 K HA 0.196 4.516 4.320 -0.000 0.000 0.250 573 K C 0.510 176.622 176.600 -0.813 0.000 1.135 573 K CA 0.065 56.173 56.287 -0.298 0.000 1.037 573 K CB -0.243 32.163 32.500 -0.155 0.000 1.624 573 K HN 0.470 nan 8.250 nan 0.000 0.382 574 I N -1.518 118.395 120.570 -1.095 0.000 3.947 574 I HA 0.080 4.250 4.170 -0.000 0.000 0.327 574 I C 1.193 176.432 176.117 -1.463 0.000 1.519 574 I CA -0.202 59.991 61.300 -1.845 0.000 1.122 574 I CB 0.780 38.022 38.000 -1.263 0.000 1.146 574 I HN 0.153 nan 8.210 nan 0.000 0.442 575 S N -0.673 114.518 115.700 -0.849 0.000 2.446 575 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 575 S C 0.655 175.237 174.600 -0.031 0.000 1.016 575 S CA -0.226 57.811 58.200 -0.271 0.000 0.943 575 S CB -0.553 62.667 63.200 0.033 0.000 0.786 575 S HN 0.599 nan 8.310 nan 0.000 0.508 576 W N 2.598 123.898 121.300 0.000 0.000 7.770 576 W HA -0.075 4.585 4.660 -0.000 0.000 0.420 576 W C -2.358 174.201 176.519 0.067 0.000 1.677 576 W CA 0.359 57.714 57.345 0.018 0.000 1.245 576 W CB -2.015 27.439 29.460 -0.010 0.000 2.908 576 W HN 0.438 nan 8.180 nan 0.000 1.678 577 P HA 0.139 nan 4.420 nan 0.000 0.275 577 P C 0.682 178.194 177.300 0.352 0.000 1.310 577 P CA 0.574 63.841 63.100 0.278 0.000 0.904 577 P CB 0.630 32.472 31.700 0.237 0.000 1.381 578 L N -1.178 120.213 121.223 0.280 0.000 2.267 578 L HA 0.416 4.756 4.340 -0.000 0.000 0.264 578 L C 1.838 178.736 176.870 0.046 0.000 1.021 578 L CA -1.095 53.890 54.840 0.242 0.000 0.861 578 L CB 0.794 42.982 42.059 0.216 0.000 1.443 578 L HN -0.324 nan 8.230 nan 0.000 0.475 579 L N -0.460 120.702 121.223 -0.102 0.000 2.341 579 L HA 0.121 4.461 4.340 -0.000 0.000 0.214 579 L C -0.424 176.009 176.870 -0.728 0.000 1.115 579 L CA 0.776 55.310 54.840 -0.511 0.000 0.820 579 L CB -0.068 41.560 42.059 -0.719 0.000 0.944 579 L HN 0.233 nan 8.230 nan 0.000 0.452 580 F N -0.248 119.714 119.950 0.020 0.000 2.546 580 F HA 0.301 4.828 4.527 -0.000 0.000 0.320 580 F C 0.345 176.139 175.800 -0.009 0.000 1.076 580 F CA -1.813 56.202 58.000 0.024 0.000 0.928 580 F CB 1.007 40.042 39.000 0.058 0.000 1.189 580 F HN -0.113 nan 8.300 nan 0.000 0.465 581 D N -0.040 120.455 120.400 0.159 0.000 2.440 581 D HA 0.078 4.718 4.640 -0.000 0.000 0.269 581 D C 0.570 176.884 176.300 0.022 0.000 1.249 581 D CA -0.305 53.743 54.000 0.080 0.000 1.055 581 D CB 0.328 41.162 40.800 0.056 0.000 1.104 581 D HN 0.300 nan 8.370 nan 0.000 0.561 582 N N -0.834 117.890 118.700 0.040 0.000 2.364 582 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 582 N C 0.231 175.759 175.510 0.030 0.000 1.022 582 N CA 0.705 53.766 53.050 0.018 0.000 0.883 582 N CB -0.540 37.999 38.487 0.086 0.000 0.965 582 N HN 0.494 nan 8.380 nan 0.000 0.438 583 N N -0.528 118.229 118.700 0.095 0.000 2.251 583 N HA 0.091 4.831 4.740 -0.000 0.000 0.217 583 N C -0.674 175.048 175.510 0.353 0.000 1.124 583 N CA -0.175 53.002 53.050 0.213 0.000 0.843 583 N CB 0.202 38.788 38.487 0.165 0.000 1.024 583 N HN 0.076 nan 8.380 nan 0.000 0.501 584 Y N -1.334 119.055 120.300 0.148 0.000 4.668 584 Y HA -0.319 4.231 4.550 -0.000 0.000 0.234 584 Y C -0.222 175.807 175.900 0.216 0.000 1.056 584 Y CA 0.002 58.191 58.100 0.148 0.000 2.025 584 Y CB -2.751 35.736 38.460 0.045 0.000 1.613 584 Y HN 0.262 nan 8.280 nan 0.000 0.653 585 N N 1.131 120.023 118.700 0.320 0.000 2.483 585 N HA 0.235 4.975 4.740 -0.000 0.000 0.269 585 N C -0.342 175.391 175.510 0.372 0.000 1.209 585 N CA -0.696 52.537 53.050 0.305 0.000 0.969 585 N CB 0.412 39.025 38.487 0.209 0.000 1.173 585 N HN 0.042 nan 8.380 nan 0.000 0.475 586 D N 1.235 121.839 120.400 0.341 0.000 2.400 586 D HA 0.088 4.728 4.640 -0.000 0.000 0.238 586 D C -0.123 176.296 176.300 0.198 0.000 1.157 586 D CA 0.657 54.791 54.000 0.225 0.000 0.889 586 D CB 0.694 41.622 40.800 0.213 0.000 1.199 586 D HN 0.298 nan 8.370 nan 0.000 0.436 587 K N 1.537 121.922 120.400 -0.024 0.000 2.221 587 K HA 0.295 4.615 4.320 -0.000 0.000 0.243 587 K C -1.762 174.737 176.600 -0.169 0.000 0.968 587 K CA -1.730 54.473 56.287 -0.141 0.000 0.846 587 K CB 1.560 33.960 32.500 -0.167 0.000 1.141 587 K HN -0.036 nan 8.250 nan 0.000 0.434 588 P HA -0.247 nan 4.420 nan 0.000 0.218 588 P C 0.720 177.971 177.300 -0.083 0.000 1.146 588 P CA 1.268 64.238 63.100 -0.216 0.000 0.813 588 P CB 0.127 31.659 31.700 -0.279 0.000 0.778 589 A N -0.563 122.178 122.820 -0.132 0.000 1.948 589 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 589 A C 2.102 179.529 177.584 -0.260 0.000 1.177 589 A CA 1.743 53.672 52.037 -0.180 0.000 0.636 589 A CB -1.615 17.199 19.000 -0.310 0.000 0.815 589 A HN 0.211 nan 8.150 nan 0.000 0.449 590 L N -0.692 120.363 121.223 -0.280 0.000 2.093 590 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 590 L C 2.349 179.162 176.870 -0.096 0.000 1.085 590 L CA 2.302 56.964 54.840 -0.296 0.000 0.755 590 L CB -0.569 41.226 42.059 -0.440 0.000 0.904 590 L HN 0.357 nan 8.230 nan 0.000 0.435 591 R N 0.011 120.511 120.500 0.001 0.000 2.105 591 R HA -0.072 4.268 4.340 -0.000 0.000 0.239 591 R C 2.166 178.517 176.300 0.085 0.000 1.135 591 R CA 1.646 57.788 56.100 0.069 0.000 0.967 591 R CB -1.255 29.141 30.300 0.159 0.000 0.861 591 R HN 0.475 nan 8.270 nan 0.000 0.442 592 G N -0.746 108.105 108.800 0.084 0.000 2.402 592 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 592 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 592 G C 1.326 176.330 174.900 0.173 0.000 1.162 592 G CA 0.586 45.756 45.100 0.117 0.000 0.777 592 G HN 0.355 nan 8.290 nan 0.000 0.539 593 F N 2.524 122.480 119.950 0.010 0.000 2.069 593 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 593 F C 2.862 178.682 175.800 0.034 0.000 1.113 593 F CA 1.152 59.175 58.000 0.038 0.000 1.214 593 F CB -0.597 38.371 39.000 -0.053 0.000 0.978 593 F HN 0.235 nan 8.300 nan 0.000 0.474 594 A N -0.157 122.837 122.820 0.291 0.000 1.908 594 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 594 A C 2.032 179.704 177.584 0.146 0.000 1.181 594 A CA 2.033 54.173 52.037 0.172 0.000 0.627 594 A CB -1.060 17.977 19.000 0.061 0.000 0.818 594 A HN 0.426 nan 8.150 nan 0.000 0.445 595 D N 0.076 120.549 120.400 0.123 0.000 2.123 595 D HA -0.089 4.551 4.640 -0.000 0.000 0.196 595 D C 2.235 178.593 176.300 0.096 0.000 0.992 595 D CA 1.582 55.639 54.000 0.094 0.000 0.833 595 D CB -0.461 40.388 40.800 0.080 0.000 0.954 595 D HN 0.437 nan 8.370 nan 0.000 0.455 596 A N 0.657 123.542 122.820 0.108 0.000 1.877 596 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 596 A C 2.406 180.065 177.584 0.124 0.000 1.186 596 A CA 0.953 53.043 52.037 0.089 0.000 0.620 596 A CB -0.816 18.211 19.000 0.045 0.000 0.822 596 A HN 0.224 nan 8.150 nan 0.000 0.443 597 L N -0.209 121.123 121.223 0.181 0.000 2.131 597 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 597 L C 2.350 179.303 176.870 0.139 0.000 1.092 597 L CA 1.565 56.527 54.840 0.204 0.000 0.759 597 L CB -0.581 41.626 42.059 0.248 0.000 0.903 597 L HN 0.695 nan 8.230 nan 0.000 0.435 598 I N -3.321 117.314 120.570 0.109 0.000 3.793 598 I HA 0.314 4.484 4.170 -0.000 0.000 0.315 598 I C 1.274 177.431 176.117 0.066 0.000 1.275 598 I CA 0.564 61.912 61.300 0.079 0.000 1.214 598 I CB -0.234 37.804 38.000 0.063 0.000 1.018 598 I HN 0.222 nan 8.210 nan 0.000 0.439 599 G N 1.506 110.348 108.800 0.070 0.000 2.143 599 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 599 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 599 G C 0.215 175.142 174.900 0.044 0.000 0.991 599 G CA 0.425 45.557 45.100 0.054 0.000 0.689 599 G HN 0.468 nan 8.290 nan 0.000 0.522 600 T N 0.631 115.214 114.554 0.048 0.000 2.889 600 T HA 0.405 4.755 4.350 -0.000 0.000 0.291 600 T C 0.602 175.325 174.700 0.038 0.000 0.995 600 T CA -0.153 61.972 62.100 0.042 0.000 1.092 600 T CB 1.221 70.117 68.868 0.046 0.000 0.954 600 T HN 0.415 nan 8.240 nan 0.000 0.506 601 Q N 1.422 121.240 119.800 0.031 0.000 2.304 601 Q HA -0.012 4.328 4.340 -0.000 0.000 0.315 601 Q C -0.522 175.496 176.000 0.029 0.000 1.075 601 Q CA 0.029 55.848 55.803 0.026 0.000 0.988 601 Q CB 0.210 28.961 28.738 0.021 0.000 1.146 601 Q HN 0.714 nan 8.270 nan 0.000 0.383 602 c N 4.577 123.192 118.600 0.025 0.000 2.555 602 c HA 0.338 4.908 4.570 -0.000 0.000 0.385 602 c C 0.746 174.848 174.090 0.020 0.000 1.296 602 c CA -0.375 55.970 56.329 0.026 0.000 1.757 602 c CB -1.390 41.132 42.510 0.020 0.000 2.445 602 c HN 0.762 nan 8.230 nan 0.000 0.571 603 T N 0.112 114.680 114.554 0.022 0.000 2.883 603 T HA 0.455 4.805 4.350 -0.000 0.000 0.296 603 T C -0.050 174.652 174.700 0.003 0.000 1.117 603 T CA -0.710 61.397 62.100 0.012 0.000 1.006 603 T CB 1.409 70.285 68.868 0.013 0.000 1.191 603 T HN 0.542 nan 8.240 nan 0.000 0.508 604 N N -0.077 118.614 118.700 -0.015 0.000 2.380 604 N HA 0.219 4.959 4.740 -0.000 0.000 0.255 604 N C 0.158 175.620 175.510 -0.079 0.000 1.158 604 N CA -0.416 52.609 53.050 -0.042 0.000 0.878 604 N CB 0.030 38.495 38.487 -0.038 0.000 1.138 604 N HN 0.889 nan 8.380 nan 0.000 0.509 605 T N -4.117 110.402 114.554 -0.058 0.000 2.938 605 T HA 0.416 4.766 4.350 -0.000 0.000 0.285 605 T C -0.029 174.640 174.700 -0.052 0.000 1.028 605 T CA -0.587 61.472 62.100 -0.069 0.000 1.005 605 T CB 1.322 70.185 68.868 -0.009 0.000 1.157 605 T HN 0.167 nan 8.240 nan 0.000 0.550 606 H N 0.000 119.084 119.070 0.023 0.000 2.539 606 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 606 H CA 0.000 56.072 56.048 0.040 0.000 1.023 606 H CB 0.000 29.787 29.762 0.042 0.000 1.292 606 H HN 0.000 nan 8.280 nan 0.000 0.496