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 2bkt_1_B DATA FIRST_RESID 2 DATA SEQUENCE TSSVILTNYM DTQYYGEIGI GTPPQTFKVV FDTGSSNVWV PSSKcSRLYT DATA SEQUENCE AcVYHKLFDA SDSSSYKHNG TELTLRYSTG TVSGFLSQDI ITVGGITVTQ DATA SEQUENCE MFGEVTEMPA LPFMLAEFDG VVGMGFIEQA IGRVTPIFDN IISQGVLKED DATA SEQUENCE VFSFYYNRDS EXXLGGQIVL GGSDPQHYEG NFHYINLIKT GVWQIQMKGV DATA SEQUENCE SVGSSTLLcE DGcLALVDTG ASYISGSTSS IEKLMEALGA KKRLFDYVVK DATA SEQUENCE cNEGPTLPDI SFHLGGKEYT LTSADYVFQE SYSSKKLcTL AIHAMDIPPP DATA SEQUENCE TGPTWALGAT FIRKFYTEFD RRNNRIGFAL AR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.726 174.700 0.044 0.000 1.109 2 T CA 0.000 62.132 62.100 0.053 0.000 1.349 2 T CB 0.000 68.903 68.868 0.058 0.000 0.612 3 S N 1.508 117.238 115.700 0.050 0.000 2.677 3 S HA 0.717 5.187 4.470 -0.000 0.000 0.283 3 S C -1.055 173.552 174.600 0.011 0.000 1.159 3 S CA -0.451 57.766 58.200 0.029 0.000 1.001 3 S CB 1.017 64.232 63.200 0.024 0.000 1.032 3 S HN 0.636 nan 8.310 nan 0.000 0.487 4 S N 2.513 118.216 115.700 0.006 0.000 2.509 4 S HA 0.721 5.191 4.470 -0.000 0.000 0.297 4 S C -0.824 173.754 174.600 -0.036 0.000 1.118 4 S CA -0.689 57.506 58.200 -0.009 0.000 1.074 4 S CB 1.731 64.951 63.200 0.033 0.000 1.038 4 S HN 0.819 nan 8.310 nan 0.000 0.498 5 V N 4.257 124.116 119.914 -0.092 0.000 2.524 5 V HA 0.516 4.636 4.120 -0.000 0.000 0.297 5 V C -1.086 174.978 176.094 -0.050 0.000 1.035 5 V CA -0.827 61.423 62.300 -0.083 0.000 0.867 5 V CB 0.926 32.633 31.823 -0.194 0.000 1.004 5 V HN 0.776 nan 8.190 nan 0.000 0.426 6 I N 7.434 128.017 120.570 0.022 0.000 2.618 6 I HA 0.232 4.402 4.170 -0.000 0.000 0.284 6 I C 0.278 176.427 176.117 0.053 0.000 1.146 6 I CA 0.810 62.141 61.300 0.051 0.000 1.425 6 I CB 0.691 38.729 38.000 0.063 0.000 1.383 6 I HN 0.495 nan 8.210 nan 0.000 0.562 7 L N 5.466 126.724 121.223 0.058 0.000 2.331 7 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 7 L C 0.139 176.967 176.870 -0.069 0.000 1.022 7 L CA -0.742 54.119 54.840 0.034 0.000 0.812 7 L CB 1.511 43.649 42.059 0.132 0.000 1.257 7 L HN 0.460 nan 8.230 nan 0.000 0.435 8 T N 1.401 115.773 114.554 -0.303 0.000 2.806 8 T HA 0.137 4.487 4.350 -0.000 0.000 0.290 8 T C -0.073 174.285 174.700 -0.571 0.000 0.966 8 T CA -0.301 61.532 62.100 -0.445 0.000 1.060 8 T CB 0.501 68.938 68.868 -0.719 0.000 0.927 8 T HN 0.534 nan 8.240 nan 0.000 0.485 9 N N 2.699 121.167 118.700 -0.386 0.000 2.485 9 N HA 0.216 4.956 4.740 -0.000 0.000 0.243 9 N C -1.311 173.980 175.510 -0.364 0.000 0.987 9 N CA -0.542 52.157 53.050 -0.586 0.000 0.940 9 N CB 0.437 38.709 38.487 -0.359 0.000 1.122 9 N HN 0.595 nan 8.380 nan 0.000 0.509 10 Y N 6.321 126.352 120.300 -0.447 0.000 2.385 10 Y HA 0.222 4.772 4.550 -0.000 0.000 0.341 10 Y C 0.594 176.377 175.900 -0.195 0.000 0.965 10 Y CA -0.512 57.488 58.100 -0.167 0.000 1.180 10 Y CB 0.403 38.924 38.460 0.102 0.000 1.139 10 Y HN 0.587 nan 8.280 nan 0.000 0.502 11 M N 4.808 124.041 119.600 -0.612 0.000 2.545 11 M HA -0.389 4.091 4.480 -0.000 0.000 0.192 11 M C -0.065 176.062 176.300 -0.288 0.000 0.512 11 M CA 1.470 56.454 55.300 -0.527 0.000 0.508 11 M CB -1.642 30.482 32.600 -0.793 0.000 1.844 11 M HN 0.821 nan 8.290 nan 0.000 0.756 12 D N -1.624 118.639 120.400 -0.227 0.000 3.059 12 D HA -0.167 4.473 4.640 -0.000 0.000 0.213 12 D C 1.111 177.455 176.300 0.073 0.000 1.144 12 D CA 2.140 56.152 54.000 0.019 0.000 0.975 12 D CB -1.081 39.941 40.800 0.370 0.000 1.125 12 D HN 0.866 nan 8.370 nan 0.000 0.412 13 T N -4.134 110.355 114.554 -0.107 0.000 3.003 13 T HA 0.286 4.636 4.350 -0.000 0.000 0.261 13 T C 0.472 175.168 174.700 -0.006 0.000 1.003 13 T CA -0.174 61.877 62.100 -0.080 0.000 0.917 13 T CB 0.793 69.600 68.868 -0.103 0.000 1.084 13 T HN 0.117 nan 8.240 nan 0.000 0.522 14 Q N 0.393 120.157 119.800 -0.061 0.000 2.275 14 Q HA 0.439 4.779 4.340 -0.000 0.000 0.258 14 Q C -2.126 173.753 176.000 -0.200 0.000 0.960 14 Q CA -0.654 55.204 55.803 0.093 0.000 0.801 14 Q CB 2.120 31.136 28.738 0.464 0.000 1.302 14 Q HN 0.422 nan 8.270 nan 0.000 0.433 15 Y N 2.259 122.476 120.300 -0.138 0.000 2.331 15 Y HA 0.533 5.083 4.550 -0.000 0.000 0.334 15 Y C -0.752 175.099 175.900 -0.082 0.000 0.960 15 Y CA -0.889 57.030 58.100 -0.301 0.000 1.130 15 Y CB 1.087 39.118 38.460 -0.714 0.000 1.164 15 Y HN 0.472 nan 8.280 nan 0.000 0.458 16 Y N -0.142 120.168 120.300 0.016 0.000 2.588 16 Y HA 0.990 5.539 4.550 -0.000 0.000 0.343 16 Y C -0.292 175.711 175.900 0.171 0.000 1.065 16 Y CA -2.087 56.032 58.100 0.032 0.000 1.038 16 Y CB 1.362 39.764 38.460 -0.096 0.000 1.297 16 Y HN 0.673 nan 8.280 nan 0.000 0.467 17 G N 0.083 109.134 108.800 0.418 0.000 2.766 17 G HA2 0.586 4.546 3.960 -0.000 0.000 0.288 17 G HA3 0.586 4.546 3.960 -0.000 0.000 0.288 17 G C -1.554 173.562 174.900 0.360 0.000 1.408 17 G CA -1.246 44.066 45.100 0.353 0.000 0.852 17 G HN 0.673 nan 8.290 nan 0.000 0.487 18 E N -1.181 119.183 120.200 0.274 0.000 2.351 18 E HA 0.625 4.975 4.350 -0.000 0.000 0.255 18 E C -0.188 176.567 176.600 0.259 0.000 1.188 18 E CA -0.296 56.242 56.400 0.230 0.000 0.940 18 E CB 1.704 31.501 29.700 0.161 0.000 1.094 18 E HN 0.622 nan 8.360 nan 0.000 0.474 19 I N -3.973 116.716 120.570 0.199 0.000 2.800 19 I HA 0.562 4.732 4.170 -0.000 0.000 0.294 19 I C -0.859 175.351 176.117 0.154 0.000 1.538 19 I CA -1.036 60.362 61.300 0.163 0.000 1.010 19 I CB 1.972 40.032 38.000 0.100 0.000 1.381 19 I HN 0.514 nan 8.210 nan 0.000 0.462 20 G N 4.878 113.745 108.800 0.111 0.000 2.416 20 G HA2 0.801 4.761 3.960 -0.000 0.000 0.329 20 G HA3 0.801 4.761 3.960 -0.000 0.000 0.329 20 G C -1.111 173.834 174.900 0.076 0.000 1.173 20 G CA -0.863 44.315 45.100 0.129 0.000 0.929 20 G HN 0.639 nan 8.290 nan 0.000 0.475 21 I N 1.669 122.324 120.570 0.141 0.000 2.447 21 I HA 0.624 4.794 4.170 -0.000 0.000 0.287 21 I C 0.692 176.944 176.117 0.224 0.000 1.023 21 I CA -0.222 61.065 61.300 -0.023 0.000 1.083 21 I CB 1.578 39.297 38.000 -0.469 0.000 1.245 21 I HN 1.024 nan 8.210 nan 0.000 0.434 22 G N 4.482 113.395 108.800 0.189 0.000 2.698 22 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.225 22 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.225 22 G C -0.590 174.423 174.900 0.190 0.000 1.345 22 G CA -0.789 44.480 45.100 0.282 0.000 0.871 22 G HN 0.578 nan 8.290 nan 0.000 0.540 23 T N 2.817 117.478 114.554 0.178 0.000 2.949 23 T HA 0.629 4.979 4.350 -0.000 0.000 0.300 23 T C -2.664 172.098 174.700 0.104 0.000 0.988 23 T CA -0.564 61.608 62.100 0.120 0.000 0.993 23 T CB 2.344 71.273 68.868 0.102 0.000 0.984 23 T HN 0.526 nan 8.240 nan 0.000 0.442 24 P HA 0.239 nan 4.420 nan 0.000 0.272 24 P C -2.506 174.853 177.300 0.097 0.000 1.223 24 P CA -1.462 61.681 63.100 0.072 0.000 0.784 24 P CB -0.234 31.494 31.700 0.047 0.000 0.923 25 P HA 0.022 nan 4.420 nan 0.000 0.267 25 P C -0.856 176.509 177.300 0.109 0.000 1.205 25 P CA 0.326 63.495 63.100 0.115 0.000 0.765 25 P CB 0.536 32.289 31.700 0.088 0.000 0.828 26 Q N 1.572 121.481 119.800 0.181 0.000 2.303 26 Q HA 0.304 4.644 4.340 -0.000 0.000 0.257 26 Q C -0.093 175.939 176.000 0.054 0.000 0.941 26 Q CA -0.417 55.447 55.803 0.101 0.000 0.931 26 Q CB 0.938 29.830 28.738 0.258 0.000 1.215 26 Q HN 0.360 nan 8.270 nan 0.000 0.437 27 T N 3.425 117.906 114.554 -0.121 0.000 2.817 27 T HA 0.433 4.783 4.350 -0.000 0.000 0.293 27 T C -0.642 173.877 174.700 -0.301 0.000 0.964 27 T CA -0.021 62.036 62.100 -0.070 0.000 1.085 27 T CB 0.117 68.971 68.868 -0.023 0.000 0.921 27 T HN 0.253 nan 8.240 nan 0.000 0.502 28 F N 1.695 121.669 119.950 0.041 0.000 2.532 28 F HA 0.466 4.993 4.527 -0.000 0.000 0.321 28 F C 0.603 176.445 175.800 0.071 0.000 1.089 28 F CA -1.288 56.739 58.000 0.045 0.000 0.926 28 F CB 1.774 40.776 39.000 0.003 0.000 1.168 28 F HN 0.220 nan 8.300 nan 0.000 0.459 29 K N 2.677 123.232 120.400 0.259 0.000 2.201 29 K HA 0.682 5.002 4.320 -0.000 0.000 0.278 29 K C -0.974 175.783 176.600 0.262 0.000 1.027 29 K CA -0.692 55.760 56.287 0.274 0.000 0.909 29 K CB 1.655 34.312 32.500 0.261 0.000 1.062 29 K HN 0.476 nan 8.250 nan 0.000 0.465 30 V N -0.896 119.113 119.914 0.157 0.000 3.049 30 V HA 0.495 4.615 4.120 -0.000 0.000 0.309 30 V C -0.540 175.396 176.094 -0.263 0.000 1.148 30 V CA -1.164 61.119 62.300 -0.027 0.000 0.990 30 V CB 1.777 33.449 31.823 -0.252 0.000 1.039 30 V HN 0.388 nan 8.190 nan 0.000 0.430 31 V N 2.497 122.162 119.914 -0.416 0.000 2.567 31 V HA 0.482 4.602 4.120 -0.000 0.000 0.289 31 V C -0.505 175.437 176.094 -0.254 0.000 1.049 31 V CA -0.049 62.029 62.300 -0.370 0.000 0.969 31 V CB 1.309 32.788 31.823 -0.573 0.000 0.995 31 V HN 0.726 nan 8.190 nan 0.000 0.471 32 F N 3.000 123.023 119.950 0.121 0.000 2.371 32 F HA 0.369 4.896 4.527 -0.000 0.000 0.363 32 F C 0.244 176.149 175.800 0.174 0.000 1.122 32 F CA -0.559 57.536 58.000 0.158 0.000 1.129 32 F CB 0.978 40.081 39.000 0.173 0.000 1.173 32 F HN 0.422 nan 8.300 nan 0.000 0.489 33 D N 1.907 122.391 120.400 0.139 0.000 2.392 33 D HA 0.137 4.777 4.640 -0.000 0.000 0.228 33 D C 0.910 177.195 176.300 -0.025 0.000 1.074 33 D CA -0.379 53.648 54.000 0.044 0.000 0.838 33 D CB 1.170 42.011 40.800 0.069 0.000 1.067 33 D HN 0.542 nan 8.370 nan 0.000 0.511 34 T N 0.037 114.479 114.554 -0.186 0.000 3.148 34 T HA 0.147 4.497 4.350 -0.000 0.000 0.253 34 T C 1.510 176.290 174.700 0.133 0.000 1.134 34 T CA 0.208 62.191 62.100 -0.195 0.000 1.051 34 T CB 0.169 68.551 68.868 -0.810 0.000 0.959 34 T HN 0.309 nan 8.240 nan 0.000 0.525 35 G N 0.909 109.771 108.800 0.103 0.000 3.088 35 G HA2 0.401 4.361 3.960 -0.000 0.000 0.217 35 G HA3 0.401 4.361 3.960 -0.000 0.000 0.217 35 G C 0.346 175.354 174.900 0.180 0.000 1.159 35 G CA 0.147 45.344 45.100 0.162 0.000 0.760 35 G HN 0.767 nan 8.290 nan 0.000 0.550 36 S N -1.773 114.032 115.700 0.176 0.000 2.607 36 S HA 0.599 5.069 4.470 -0.000 0.000 0.273 36 S C 0.019 174.715 174.600 0.159 0.000 1.148 36 S CA -0.269 58.047 58.200 0.194 0.000 0.833 36 S CB 1.881 65.225 63.200 0.239 0.000 1.130 36 S HN -0.074 nan 8.310 nan 0.000 0.470 37 S N 0.644 116.424 115.700 0.134 0.000 2.629 37 S HA 0.355 4.825 4.470 -0.000 0.000 0.236 37 S C -0.311 174.265 174.600 -0.041 0.000 1.010 37 S CA -0.451 57.788 58.200 0.065 0.000 0.981 37 S CB -0.460 62.789 63.200 0.081 0.000 0.919 37 S HN 0.724 nan 8.310 nan 0.000 0.514 38 N N 0.568 119.208 118.700 -0.100 0.000 2.404 38 N HA 0.567 5.307 4.740 -0.000 0.000 0.297 38 N C -1.119 174.215 175.510 -0.293 0.000 1.163 38 N CA -0.622 52.196 53.050 -0.387 0.000 0.864 38 N CB 1.331 39.172 38.487 -1.077 0.000 1.247 38 N HN -0.133 nan 8.380 nan 0.000 0.510 39 V N 1.244 120.936 119.914 -0.370 0.000 2.439 39 V HA 0.402 4.521 4.120 -0.000 0.000 0.282 39 V C -0.785 175.139 176.094 -0.283 0.000 1.039 39 V CA -0.409 61.755 62.300 -0.226 0.000 0.913 39 V CB 0.580 32.292 31.823 -0.185 0.000 0.983 39 V HN 0.545 nan 8.190 nan 0.000 0.460 40 W N 4.571 125.797 121.300 -0.123 0.000 2.830 40 W HA 0.684 5.344 4.660 -0.000 0.000 0.335 40 W C -0.888 175.513 176.519 -0.197 0.000 1.043 40 W CA -0.663 56.601 57.345 -0.134 0.000 1.239 40 W CB 2.216 31.605 29.460 -0.118 0.000 1.378 40 W HN 0.504 nan 8.180 nan 0.000 0.456 41 V N 1.759 121.677 119.914 0.006 0.000 2.876 41 V HA 0.669 4.789 4.120 -0.000 0.000 0.312 41 V C -2.714 173.361 176.094 -0.032 0.000 1.085 41 V CA -3.228 58.959 62.300 -0.188 0.000 0.945 41 V CB 2.028 33.377 31.823 -0.790 0.000 1.017 41 V HN 0.184 nan 8.190 nan 0.000 0.428 42 P HA 0.234 nan 4.420 nan 0.000 0.269 42 P C -0.309 177.085 177.300 0.156 0.000 1.209 42 P CA 0.399 63.541 63.100 0.070 0.000 0.776 42 P CB 0.739 32.508 31.700 0.115 0.000 0.876 43 S N 0.602 116.374 115.700 0.121 0.000 2.617 43 S HA 0.242 4.712 4.470 -0.000 0.000 0.283 43 S C 1.323 176.033 174.600 0.183 0.000 1.189 43 S CA -0.202 58.114 58.200 0.193 0.000 1.036 43 S CB 0.308 63.614 63.200 0.176 0.000 1.014 43 S HN 0.432 nan 8.310 nan 0.000 0.522 44 S N 2.872 118.669 115.700 0.162 0.000 2.507 44 S HA 0.053 4.523 4.470 -0.000 0.000 0.235 44 S C 0.823 175.481 174.600 0.097 0.000 0.988 44 S CA 0.535 58.789 58.200 0.089 0.000 0.944 44 S CB -0.362 62.840 63.200 0.003 0.000 0.762 44 S HN 0.737 nan 8.310 nan 0.000 0.526 45 K N 0.575 121.070 120.400 0.160 0.000 2.500 45 K HA 0.256 4.576 4.320 -0.000 0.000 0.206 45 K C -0.309 176.387 176.600 0.161 0.000 1.034 45 K CA -0.266 56.111 56.287 0.151 0.000 1.179 45 K CB 0.133 32.741 32.500 0.180 0.000 0.884 45 K HN 0.387 nan 8.250 nan 0.000 0.493 46 c N 3.030 121.716 118.600 0.144 0.000 2.225 46 c HA 0.227 4.797 4.570 -0.000 0.000 0.328 46 c C 0.709 174.904 174.090 0.174 0.000 1.187 46 c CA -0.968 55.442 56.329 0.135 0.000 1.665 46 c CB -1.330 41.229 42.510 0.082 0.000 2.253 46 c HN 0.608 nan 8.230 nan 0.000 0.497 47 S N 6.578 122.412 115.700 0.224 0.000 2.571 47 S HA -0.014 4.456 4.470 -0.000 0.000 0.298 47 S C 1.166 175.863 174.600 0.161 0.000 1.280 47 S CA -0.087 58.221 58.200 0.180 0.000 1.052 47 S CB 0.520 63.822 63.200 0.169 0.000 0.799 47 S HN 0.853 nan 8.310 nan 0.000 0.501 48 R N 1.373 121.907 120.500 0.057 0.000 2.328 48 R HA 0.040 4.380 4.340 -0.000 0.000 0.207 48 R C 1.440 177.722 176.300 -0.030 0.000 1.056 48 R CA 0.169 56.279 56.100 0.017 0.000 1.016 48 R CB -1.076 29.213 30.300 -0.018 0.000 0.872 48 R HN 0.568 nan 8.270 nan 0.000 0.471 49 L N 0.174 121.335 121.223 -0.104 0.000 2.265 49 L HA -0.079 4.261 4.340 -0.000 0.000 0.215 49 L C 0.247 176.901 176.870 -0.360 0.000 1.117 49 L CA 1.094 55.776 54.840 -0.265 0.000 0.782 49 L CB -0.940 40.878 42.059 -0.402 0.000 0.914 49 L HN 0.069 nan 8.230 nan 0.000 0.441 50 Y N 0.316 120.626 120.300 0.016 0.000 2.518 50 Y HA 0.102 4.652 4.550 -0.000 0.000 0.344 50 Y C 1.945 177.879 175.900 0.057 0.000 0.982 50 Y CA -0.407 57.709 58.100 0.026 0.000 1.234 50 Y CB 0.444 38.905 38.460 0.002 0.000 1.114 50 Y HN 0.077 nan 8.280 nan 0.000 0.515 51 T N -1.219 113.447 114.554 0.187 0.000 2.822 51 T HA -0.299 4.051 4.350 -0.000 0.000 0.270 51 T C 2.097 177.019 174.700 0.370 0.000 1.064 51 T CA 1.242 63.499 62.100 0.262 0.000 1.131 51 T CB -0.172 68.874 68.868 0.296 0.000 0.858 51 T HN 0.652 nan 8.240 nan 0.000 0.483 52 A N 0.305 123.295 122.820 0.282 0.000 1.972 52 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 52 A C 2.552 180.286 177.584 0.250 0.000 1.169 52 A CA 1.362 53.538 52.037 0.231 0.000 0.635 52 A CB -1.168 17.882 19.000 0.083 0.000 0.810 52 A HN 0.719 nan 8.150 nan 0.000 0.446 53 c N -1.486 117.239 118.600 0.209 0.000 2.673 53 c HA 0.182 4.751 4.570 -0.000 0.000 0.264 53 c C 2.504 176.678 174.090 0.139 0.000 1.304 53 c CA 0.305 56.735 56.329 0.167 0.000 1.727 53 c CB -0.888 41.703 42.510 0.134 0.000 1.932 53 c HN 0.452 nan 8.230 nan 0.000 0.563 54 V N 0.181 120.151 119.914 0.094 0.000 2.283 54 V HA -0.194 3.926 4.120 -0.000 0.000 0.243 54 V C 1.895 177.870 176.094 -0.198 0.000 1.039 54 V CA 2.055 64.267 62.300 -0.146 0.000 1.016 54 V CB -0.843 30.721 31.823 -0.431 0.000 0.650 54 V HN 0.500 nan 8.190 nan 0.000 0.449 55 Y N -1.081 119.232 120.300 0.022 0.000 2.516 55 Y HA 0.125 4.675 4.550 -0.000 0.000 0.291 55 Y C 1.346 177.104 175.900 -0.236 0.000 1.131 55 Y CA -0.091 57.937 58.100 -0.121 0.000 1.281 55 Y CB -0.651 37.683 38.460 -0.211 0.000 1.013 55 Y HN 0.368 nan 8.280 nan 0.000 0.554 56 H N -0.513 118.619 119.070 0.103 0.000 2.517 56 H HA 0.367 4.923 4.556 -0.000 0.000 0.346 56 H C -0.042 175.313 175.328 0.045 0.000 1.222 56 H CA -1.303 54.774 56.048 0.049 0.000 1.314 56 H CB 0.629 30.412 29.762 0.036 0.000 1.609 56 H HN -0.277 nan 8.280 nan 0.000 0.571 57 K N 1.060 121.562 120.400 0.171 0.000 2.350 57 K HA 0.218 4.538 4.320 -0.000 0.000 0.279 57 K C -1.271 175.492 176.600 0.271 0.000 1.027 57 K CA 0.063 56.388 56.287 0.062 0.000 0.969 57 K CB 0.050 32.435 32.500 -0.191 0.000 0.954 57 K HN 0.443 nan 8.250 nan 0.000 0.474 58 L N 5.182 126.539 121.223 0.223 0.000 2.341 58 L HA 0.428 4.768 4.340 -0.000 0.000 0.278 58 L C -0.291 176.841 176.870 0.437 0.000 1.005 58 L CA -1.151 53.885 54.840 0.328 0.000 0.818 58 L CB 1.205 43.365 42.059 0.168 0.000 1.259 58 L HN 0.589 nan 8.230 nan 0.000 0.418 59 F N 3.326 123.545 119.950 0.448 0.000 2.502 59 F HA 0.081 4.608 4.527 -0.000 0.000 0.371 59 F C 0.515 176.444 175.800 0.215 0.000 1.083 59 F CA -0.028 58.236 58.000 0.439 0.000 1.174 59 F CB 0.470 39.590 39.000 0.200 0.000 1.096 59 F HN 0.445 nan 8.300 nan 0.000 0.545 60 D N 6.005 126.056 120.400 -0.583 0.000 2.485 60 D HA 0.236 4.876 4.640 -0.000 0.000 0.221 60 D C 0.925 176.676 176.300 -0.915 0.000 1.112 60 D CA 0.182 53.861 54.000 -0.536 0.000 0.911 60 D CB 1.442 42.088 40.800 -0.258 0.000 1.019 60 D HN 0.767 nan 8.370 nan 0.000 0.516 61 A N 2.603 124.833 122.820 -0.984 0.000 2.032 61 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 61 A C 2.030 179.313 177.584 -0.502 0.000 1.165 61 A CA 1.950 53.457 52.037 -0.884 0.000 0.645 61 A CB -0.290 18.129 19.000 -0.969 0.000 0.807 61 A HN 0.555 nan 8.150 nan 0.000 0.453 62 S N -0.826 114.681 115.700 -0.322 0.000 2.561 62 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 62 S C 0.768 175.312 174.600 -0.093 0.000 0.977 62 S CA 0.966 59.079 58.200 -0.146 0.000 0.926 62 S CB -0.147 62.995 63.200 -0.096 0.000 0.769 62 S HN 0.478 nan 8.310 nan 0.000 0.533 63 D N 1.406 121.723 120.400 -0.139 0.000 2.350 63 D HA 0.183 4.823 4.640 -0.000 0.000 0.213 63 D C 0.145 176.443 176.300 -0.004 0.000 1.031 63 D CA 0.292 54.251 54.000 -0.069 0.000 0.861 63 D CB 0.429 41.174 40.800 -0.091 0.000 0.926 63 D HN 0.385 nan 8.370 nan 0.000 0.520 64 S N 0.080 115.795 115.700 0.026 0.000 2.420 64 S HA 0.198 4.668 4.470 -0.000 0.000 0.313 64 S C 1.321 176.035 174.600 0.190 0.000 1.079 64 S CA -0.542 57.754 58.200 0.159 0.000 1.104 64 S CB 0.764 64.165 63.200 0.334 0.000 0.969 64 S HN 0.080 nan 8.310 nan 0.000 0.471 65 S N 3.421 119.208 115.700 0.145 0.000 2.481 65 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 65 S C 1.527 176.221 174.600 0.157 0.000 0.996 65 S CA 0.913 59.192 58.200 0.132 0.000 0.942 65 S CB -0.406 62.848 63.200 0.091 0.000 0.768 65 S HN 0.806 nan 8.310 nan 0.000 0.520 66 S N -0.492 115.321 115.700 0.189 0.000 2.548 66 S HA 0.190 4.660 4.470 -0.000 0.000 0.215 66 S C 0.245 174.984 174.600 0.232 0.000 0.976 66 S CA -0.714 57.593 58.200 0.178 0.000 0.908 66 S CB -0.785 62.508 63.200 0.156 0.000 0.781 66 S HN 0.625 nan 8.310 nan 0.000 0.519 67 Y N 3.083 123.496 120.300 0.189 0.000 2.442 67 Y HA 0.400 4.949 4.550 -0.000 0.000 0.330 67 Y C 0.126 176.120 175.900 0.157 0.000 1.129 67 Y CA -0.292 57.944 58.100 0.226 0.000 1.365 67 Y CB 0.514 39.169 38.460 0.325 0.000 1.233 67 Y HN 0.018 nan 8.280 nan 0.000 0.529 68 K N 6.962 127.021 120.400 -0.568 0.000 2.464 68 K HA 0.116 4.436 4.320 -0.000 0.000 0.252 68 K C -0.633 175.502 176.600 -0.776 0.000 1.000 68 K CA -0.731 55.276 56.287 -0.468 0.000 0.951 68 K CB 0.170 32.546 32.500 -0.208 0.000 1.183 68 K HN 0.848 nan 8.250 nan 0.000 0.445 69 H N 3.501 122.094 119.070 -0.795 0.000 3.119 69 H HA -0.072 4.484 4.556 -0.000 0.000 0.334 69 H C -0.922 174.292 175.328 -0.190 0.000 1.042 69 H CA 1.531 57.345 56.048 -0.390 0.000 1.354 69 H CB 0.693 30.485 29.762 0.050 0.000 1.285 69 H HN 0.744 nan 8.280 nan 0.000 0.601 70 N N 2.216 120.616 118.700 -0.500 0.000 4.430 70 N HA 0.035 4.775 4.740 -0.000 0.000 0.181 70 N C -1.146 174.195 175.510 -0.282 0.000 1.061 70 N CA 0.172 53.108 53.050 -0.190 0.000 1.089 70 N CB 0.600 38.996 38.487 -0.151 0.000 1.586 70 N HN 0.807 nan 8.380 nan 0.000 0.881 71 G N 1.779 110.517 108.800 -0.102 0.000 4.873 71 G HA2 0.212 4.171 3.960 -0.000 0.000 0.314 71 G HA3 0.212 4.171 3.960 -0.000 0.000 0.314 71 G C -0.096 174.865 174.900 0.102 0.000 1.426 71 G CA -0.049 45.074 45.100 0.039 0.000 1.136 71 G HN 0.398 nan 8.290 nan 0.000 0.589 72 T N 0.910 115.502 114.554 0.063 0.000 2.870 72 T HA 0.099 4.449 4.350 -0.000 0.000 0.300 72 T C 0.492 175.243 174.700 0.086 0.000 0.989 72 T CA 0.160 62.290 62.100 0.051 0.000 1.139 72 T CB 1.446 70.317 68.868 0.005 0.000 0.920 72 T HN 0.506 nan 8.240 nan 0.000 0.537 73 E N 3.057 123.305 120.200 0.080 0.000 2.415 73 E HA 0.162 4.512 4.350 -0.000 0.000 0.263 73 E C -0.923 175.728 176.600 0.086 0.000 0.995 73 E CA 0.002 56.458 56.400 0.093 0.000 0.915 73 E CB 0.321 30.061 29.700 0.067 0.000 0.951 73 E HN 0.466 nan 8.360 nan 0.000 0.449 74 L N 3.944 125.234 121.223 0.112 0.000 2.410 74 L HA 0.439 4.779 4.340 -0.000 0.000 0.270 74 L C -0.596 176.362 176.870 0.146 0.000 0.983 74 L CA -0.648 54.282 54.840 0.150 0.000 0.822 74 L CB 2.363 44.544 42.059 0.204 0.000 1.285 74 L HN 0.544 nan 8.230 nan 0.000 0.409 75 T N 3.555 118.187 114.554 0.129 0.000 2.906 75 T HA 0.709 5.059 4.350 -0.000 0.000 0.295 75 T C -1.118 173.609 174.700 0.045 0.000 1.075 75 T CA -0.677 61.456 62.100 0.053 0.000 1.005 75 T CB 2.346 71.237 68.868 0.038 0.000 1.136 75 T HN 0.146 nan 8.240 nan 0.000 0.498 76 L N 2.778 123.981 121.223 -0.035 0.000 2.528 76 L HA 0.397 4.737 4.340 -0.000 0.000 0.267 76 L C 0.241 177.127 176.870 0.028 0.000 0.961 76 L CA -0.723 54.107 54.840 -0.016 0.000 0.866 76 L CB 1.834 43.804 42.059 -0.148 0.000 1.248 76 L HN 0.719 nan 8.230 nan 0.000 0.404 77 R N 2.246 122.783 120.500 0.062 0.000 4.464 77 R HA -0.001 4.339 4.340 -0.000 0.000 0.229 77 R C 0.021 176.378 176.300 0.094 0.000 1.916 77 R CA -0.536 55.602 56.100 0.063 0.000 1.601 77 R CB -1.194 29.132 30.300 0.043 0.000 1.315 77 R HN 0.500 nan 8.270 nan 0.000 0.725 78 Y N 3.332 123.637 120.300 0.007 0.000 2.703 78 Y HA -0.265 4.285 4.550 -0.000 0.000 0.341 78 Y C 1.015 176.950 175.900 0.059 0.000 1.186 78 Y CA 0.592 58.720 58.100 0.046 0.000 1.932 78 Y CB -0.770 37.750 38.460 0.101 0.000 1.887 78 Y HN 0.698 nan 8.280 nan 0.000 0.399 79 S N 0.049 115.616 115.700 -0.221 0.000 4.158 79 S HA -0.490 3.980 4.470 -0.000 0.000 0.538 79 S C 1.550 176.074 174.600 -0.127 0.000 1.570 79 S CA 2.191 60.250 58.200 -0.235 0.000 3.943 79 S CB -1.839 61.114 63.200 -0.412 0.000 1.469 79 S HN 0.808 nan 8.310 nan 0.000 0.455 80 T N 3.528 117.994 114.554 -0.147 0.000 3.194 80 T HA 0.417 4.767 4.350 -0.000 0.000 0.251 80 T C 0.768 175.552 174.700 0.140 0.000 1.132 80 T CA 0.818 62.929 62.100 0.017 0.000 1.028 80 T CB -1.277 67.621 68.868 0.050 0.000 0.976 80 T HN 1.069 nan 8.240 nan 0.000 0.535 81 G N 0.257 109.165 108.800 0.179 0.000 2.483 81 G HA2 0.426 4.386 3.960 -0.000 0.000 0.248 81 G HA3 0.426 4.386 3.960 -0.000 0.000 0.248 81 G C 0.614 175.575 174.900 0.102 0.000 1.248 81 G CA 0.180 45.437 45.100 0.262 0.000 0.838 81 G HN 0.419 nan 8.290 nan 0.000 0.566 82 T N -1.577 112.997 114.554 0.032 0.000 3.407 82 T HA 0.143 4.493 4.350 -0.000 0.000 0.308 82 T C 0.451 175.087 174.700 -0.106 0.000 0.919 82 T CA 0.112 62.207 62.100 -0.009 0.000 0.960 82 T CB -0.300 68.587 68.868 0.031 0.000 1.193 82 T HN 0.793 nan 8.240 nan 0.000 0.568 83 V N 2.935 122.724 119.914 -0.208 0.000 2.539 83 V HA 0.447 4.567 4.120 -0.000 0.000 0.300 83 V C -0.459 175.473 176.094 -0.270 0.000 1.019 83 V CA 0.795 62.868 62.300 -0.378 0.000 1.160 83 V CB 0.225 31.668 31.823 -0.633 0.000 0.901 83 V HN 0.651 nan 8.190 nan 0.000 0.481 84 S N 4.113 119.663 115.700 -0.250 0.000 2.599 84 S HA 1.001 5.471 4.470 -0.000 0.000 0.287 84 S C 0.027 174.574 174.600 -0.088 0.000 1.105 84 S CA -0.075 58.056 58.200 -0.114 0.000 0.899 84 S CB 1.927 65.091 63.200 -0.060 0.000 1.100 84 S HN 1.421 nan 8.310 nan 0.000 0.482 85 G N 0.567 109.392 108.800 0.042 0.000 2.441 85 G HA2 0.613 4.573 3.960 -0.000 0.000 0.294 85 G HA3 0.613 4.573 3.960 -0.000 0.000 0.294 85 G C -2.048 172.949 174.900 0.162 0.000 1.393 85 G CA -0.790 44.355 45.100 0.076 0.000 0.796 85 G HN 0.689 nan 8.290 nan 0.000 0.494 86 F N -0.845 119.115 119.950 0.017 0.000 2.577 86 F HA 0.830 5.357 4.527 -0.000 0.000 0.318 86 F C 0.093 175.819 175.800 -0.123 0.000 1.065 86 F CA -1.583 56.394 58.000 -0.038 0.000 0.929 86 F CB 1.006 39.979 39.000 -0.045 0.000 1.237 86 F HN 0.530 nan 8.300 nan 0.000 0.468 87 L N 1.331 122.500 121.223 -0.089 0.000 2.371 87 L HA 0.406 4.746 4.340 -0.000 0.000 0.234 87 L C 0.069 176.710 176.870 -0.381 0.000 1.230 87 L CA 0.376 55.045 54.840 -0.285 0.000 0.825 87 L CB 0.794 42.733 42.059 -0.200 0.000 1.157 87 L HN 0.944 nan 8.230 nan 0.000 0.565 88 S N -0.838 114.518 115.700 -0.574 0.000 2.680 88 S HA 0.221 4.691 4.470 -0.000 0.000 0.284 88 S C -1.573 172.596 174.600 -0.718 0.000 1.055 88 S CA -0.740 57.083 58.200 -0.628 0.000 0.849 88 S CB 1.641 64.303 63.200 -0.897 0.000 1.068 88 S HN 0.577 nan 8.310 nan 0.000 0.453 89 Q N 1.102 120.651 119.800 -0.419 0.000 2.397 89 Q HA 0.752 5.092 4.340 -0.000 0.000 0.275 89 Q C -2.072 173.958 176.000 0.049 0.000 1.090 89 Q CA -0.500 55.198 55.803 -0.175 0.000 0.809 89 Q CB 1.945 30.582 28.738 -0.169 0.000 1.362 89 Q HN 0.686 nan 8.270 nan 0.000 0.431 90 D N 1.123 121.630 120.400 0.179 0.000 2.808 90 D HA 0.190 4.830 4.640 -0.000 0.000 0.294 90 D C -1.335 175.033 176.300 0.114 0.000 1.278 90 D CA -0.517 53.609 54.000 0.211 0.000 0.756 90 D CB 0.959 41.991 40.800 0.386 0.000 1.271 90 D HN 0.647 nan 8.370 nan 0.000 0.425 91 I N 0.095 120.722 120.570 0.094 0.000 2.379 91 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 91 I C -0.133 175.992 176.117 0.013 0.000 1.063 91 I CA -0.343 60.986 61.300 0.048 0.000 1.351 91 I CB 0.372 38.405 38.000 0.054 0.000 1.410 91 I HN 0.180 nan 8.210 nan 0.000 0.505 92 I N 6.039 126.596 120.570 -0.023 0.000 2.336 92 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 92 I C 0.163 176.277 176.117 -0.005 0.000 0.991 92 I CA -0.272 60.994 61.300 -0.057 0.000 1.227 92 I CB 1.828 39.760 38.000 -0.113 0.000 1.366 92 I HN 0.637 nan 8.210 nan 0.000 0.466 93 T N 6.154 120.719 114.554 0.019 0.000 2.743 93 T HA 0.352 4.702 4.350 -0.000 0.000 0.293 93 T C -0.143 174.594 174.700 0.062 0.000 0.945 93 T CA -0.358 61.767 62.100 0.041 0.000 1.030 93 T CB 1.073 69.973 68.868 0.052 0.000 0.912 93 T HN 0.199 nan 8.240 nan 0.000 0.483 94 V N 3.219 123.170 119.914 0.061 0.000 2.325 94 V HA 0.521 4.641 4.120 -0.000 0.000 0.280 94 V C 0.937 177.062 176.094 0.052 0.000 1.016 94 V CA -0.951 61.402 62.300 0.089 0.000 0.818 94 V CB 0.956 32.837 31.823 0.097 0.000 1.019 94 V HN 1.171 nan 8.190 nan 0.000 0.434 95 G N 3.925 112.759 108.800 0.056 0.000 2.196 95 G HA2 0.114 4.074 3.960 -0.000 0.000 0.261 95 G HA3 0.114 4.074 3.960 -0.000 0.000 0.261 95 G C 1.233 176.148 174.900 0.025 0.000 0.832 95 G CA 1.074 46.193 45.100 0.032 0.000 1.246 95 G HN 2.011 nan 8.290 nan 0.000 0.383 96 G N 0.925 109.743 108.800 0.030 0.000 4.165 96 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.211 96 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.211 96 G C 0.738 175.650 174.900 0.020 0.000 1.469 96 G CA 0.044 45.158 45.100 0.024 0.000 0.964 96 G HN 1.270 nan 8.290 nan 0.000 0.613 97 I N 3.188 123.768 120.570 0.016 0.000 2.692 97 I HA 0.402 4.572 4.170 -0.000 0.000 0.284 97 I C 1.013 177.137 176.117 0.012 0.000 1.159 97 I CA 0.961 62.266 61.300 0.009 0.000 1.423 97 I CB 1.113 39.112 38.000 -0.001 0.000 1.380 97 I HN 0.551 nan 8.210 nan 0.000 0.580 98 T N 3.741 118.299 114.554 0.006 0.000 2.807 98 T HA 0.633 4.982 4.350 -0.000 0.000 0.279 98 T C -0.668 174.031 174.700 -0.002 0.000 0.993 98 T CA -0.796 61.310 62.100 0.009 0.000 0.970 98 T CB 1.763 70.641 68.868 0.016 0.000 0.950 98 T HN 0.386 nan 8.240 nan 0.000 0.441 99 V N 2.662 122.573 119.914 -0.005 0.000 2.733 99 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 99 V C -0.274 175.815 176.094 -0.010 0.000 1.084 99 V CA -0.472 61.819 62.300 -0.016 0.000 0.905 99 V CB 2.294 34.098 31.823 -0.032 0.000 1.010 99 V HN 1.120 nan 8.190 nan 0.000 0.424 100 T N 6.076 120.626 114.554 -0.007 0.000 2.754 100 T HA 0.303 4.653 4.350 -0.000 0.000 0.282 100 T C -0.322 174.374 174.700 -0.007 0.000 0.923 100 T CA 0.595 62.696 62.100 0.001 0.000 1.164 100 T CB 0.267 69.133 68.868 -0.003 0.000 0.873 100 T HN 0.786 nan 8.240 nan 0.000 0.537 101 Q N 3.566 123.372 119.800 0.010 0.000 2.375 101 Q HA 0.538 4.878 4.340 -0.000 0.000 0.271 101 Q C -0.955 175.078 176.000 0.055 0.000 1.074 101 Q CA -0.684 55.124 55.803 0.007 0.000 0.808 101 Q CB 1.337 30.067 28.738 -0.012 0.000 1.327 101 Q HN 0.575 nan 8.270 nan 0.000 0.441 102 M N 4.658 124.246 119.600 -0.020 0.000 2.144 102 M HA 0.457 4.937 4.480 -0.000 0.000 0.356 102 M C -0.846 175.398 176.300 -0.093 0.000 1.217 102 M CA -0.495 54.743 55.300 -0.103 0.000 1.087 102 M CB 0.298 32.803 32.600 -0.158 0.000 1.609 102 M HN 0.623 nan 8.290 nan 0.000 0.467 103 F N 0.005 119.769 119.950 -0.310 0.000 2.664 103 F HA 0.941 5.468 4.527 -0.000 0.000 0.329 103 F C -0.050 175.475 175.800 -0.458 0.000 1.090 103 F CA -1.610 56.139 58.000 -0.418 0.000 0.978 103 F CB 0.881 39.619 39.000 -0.436 0.000 1.378 103 F HN 0.482 nan 8.300 nan 0.000 0.495 104 G N 0.632 109.155 108.800 -0.462 0.000 2.415 104 G HA2 0.439 4.399 3.960 -0.000 0.000 0.317 104 G HA3 0.439 4.399 3.960 -0.000 0.000 0.317 104 G C -1.240 173.558 174.900 -0.171 0.000 1.152 104 G CA -0.646 44.176 45.100 -0.464 0.000 0.956 104 G HN 0.642 nan 8.290 nan 0.000 0.458 105 E N 1.995 121.903 120.200 -0.487 0.000 2.166 105 E HA 0.166 4.516 4.350 -0.000 0.000 0.279 105 E C 0.066 176.451 176.600 -0.358 0.000 1.095 105 E CA -0.326 55.829 56.400 -0.409 0.000 0.888 105 E CB 1.789 31.029 29.700 -0.767 0.000 1.041 105 E HN 0.207 nan 8.360 nan 0.000 0.414 106 V N 3.491 123.353 119.914 -0.087 0.000 2.637 106 V HA -0.020 4.100 4.120 -0.000 0.000 0.296 106 V C 1.414 177.449 176.094 -0.098 0.000 1.046 106 V CA 0.590 62.819 62.300 -0.120 0.000 1.066 106 V CB 1.113 32.804 31.823 -0.218 0.000 0.968 106 V HN 0.886 nan 8.190 nan 0.000 0.483 107 T N 0.353 114.842 114.554 -0.108 0.000 2.955 107 T HA 0.326 4.676 4.350 -0.000 0.000 0.251 107 T C 0.259 174.733 174.700 -0.377 0.000 1.002 107 T CA -0.150 61.910 62.100 -0.066 0.000 0.970 107 T CB 0.321 69.253 68.868 0.106 0.000 1.091 107 T HN 0.670 nan 8.240 nan 0.000 0.495 108 E N 1.449 121.303 120.200 -0.577 0.000 2.321 108 E HA 0.644 4.994 4.350 -0.000 0.000 0.278 108 E C -1.115 175.009 176.600 -0.793 0.000 0.902 108 E CA -0.879 54.818 56.400 -1.172 0.000 0.758 108 E CB 2.688 31.932 29.700 -0.760 0.000 1.213 108 E HN 0.527 nan 8.360 nan 0.000 0.426 109 M N -0.743 118.408 119.600 -0.747 0.000 2.449 109 M HA 0.437 4.917 4.480 -0.000 0.000 0.291 109 M C -3.225 172.988 176.300 -0.146 0.000 1.148 109 M CA -1.996 52.993 55.300 -0.519 0.000 0.925 109 M CB 1.762 33.849 32.600 -0.856 0.000 1.767 109 M HN 0.027 nan 8.290 nan 0.000 0.503 110 P HA 0.128 nan 4.420 nan 0.000 0.264 110 P C 0.452 177.920 177.300 0.281 0.000 1.183 110 P CA 0.395 63.622 63.100 0.211 0.000 0.763 110 P CB 0.776 32.658 31.700 0.303 0.000 0.807 111 A N 4.210 127.154 122.820 0.207 0.000 1.978 111 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 111 A C 0.969 178.640 177.584 0.145 0.000 1.170 111 A CA 1.129 53.267 52.037 0.169 0.000 0.636 111 A CB -0.701 18.370 19.000 0.118 0.000 0.810 111 A HN 0.557 nan 8.150 nan 0.000 0.448 112 L N 0.631 121.947 121.223 0.155 0.000 2.287 112 L HA 0.357 4.697 4.340 -0.000 0.000 0.287 112 L C -2.035 174.903 176.870 0.114 0.000 1.022 112 L CA -1.928 52.963 54.840 0.086 0.000 0.814 112 L CB 2.438 44.540 42.059 0.070 0.000 1.217 112 L HN 0.050 nan 8.230 nan 0.000 0.420 113 P HA 0.112 nan 4.420 nan 0.000 0.280 113 P C 0.786 177.855 177.300 -0.385 0.000 1.431 113 P CA -0.051 62.902 63.100 -0.246 0.000 1.058 113 P CB 0.234 31.795 31.700 -0.232 0.000 1.521 114 F N -0.241 119.626 119.950 -0.139 0.000 2.269 114 F HA -0.035 4.492 4.527 -0.000 0.000 0.301 114 F C 2.637 178.288 175.800 -0.248 0.000 1.082 114 F CA 1.177 59.014 58.000 -0.272 0.000 1.360 114 F CB -0.842 37.978 39.000 -0.300 0.000 1.041 114 F HN -0.077 nan 8.300 nan 0.000 0.512 115 M N -0.021 119.602 119.600 0.038 0.000 2.254 115 M HA -0.120 4.360 4.480 -0.000 0.000 0.265 115 M C 1.934 178.206 176.300 -0.045 0.000 1.066 115 M CA 1.475 56.815 55.300 0.066 0.000 1.123 115 M CB -0.218 32.393 32.600 0.020 0.000 1.388 115 M HN 0.235 nan 8.290 nan 0.000 0.425 116 L N 0.674 121.826 121.223 -0.119 0.000 2.191 116 L HA -0.030 4.310 4.340 -0.000 0.000 0.212 116 L C 1.287 178.021 176.870 -0.227 0.000 1.103 116 L CA 0.053 54.800 54.840 -0.156 0.000 0.769 116 L CB -1.106 40.879 42.059 -0.124 0.000 0.908 116 L HN 0.251 nan 8.230 nan 0.000 0.438 117 A N 0.626 123.250 122.820 -0.325 0.000 2.548 117 A HA -0.036 4.284 4.320 -0.000 0.000 0.247 117 A C 1.146 178.446 177.584 -0.473 0.000 1.067 117 A CA 0.042 51.681 52.037 -0.663 0.000 0.757 117 A CB 0.140 18.405 19.000 -1.226 0.000 0.996 117 A HN 0.226 nan 8.150 nan 0.000 0.504 118 E N 1.369 121.227 120.200 -0.570 0.000 2.478 118 E HA 0.066 4.416 4.350 -0.000 0.000 0.194 118 E C -0.092 176.143 176.600 -0.608 0.000 1.045 118 E CA 0.384 56.430 56.400 -0.590 0.000 0.868 118 E CB -0.109 29.146 29.700 -0.741 0.000 0.885 118 E HN 0.727 nan 8.360 nan 0.000 0.505 119 F N -1.022 118.546 119.950 -0.636 0.000 2.572 119 F HA 0.491 5.018 4.527 -0.000 0.000 0.342 119 F C 0.916 176.712 175.800 -0.006 0.000 1.064 119 F CA -1.245 56.448 58.000 -0.510 0.000 1.008 119 F CB 0.555 39.190 39.000 -0.608 0.000 1.303 119 F HN -0.384 nan 8.300 nan 0.000 0.492 120 D N -0.506 120.014 120.400 0.200 0.000 2.324 120 D HA 0.286 4.926 4.640 -0.000 0.000 0.212 120 D C 0.796 177.159 176.300 0.105 0.000 0.984 120 D CA 0.942 55.066 54.000 0.207 0.000 0.885 120 D CB 0.884 41.909 40.800 0.375 0.000 0.996 120 D HN 0.751 nan 8.370 nan 0.000 0.505 121 G N -0.238 108.704 108.800 0.237 0.000 2.815 121 G HA2 0.512 4.472 3.960 -0.000 0.000 0.305 121 G HA3 0.512 4.472 3.960 -0.000 0.000 0.305 121 G C -1.618 173.409 174.900 0.212 0.000 1.277 121 G CA -0.337 44.860 45.100 0.161 0.000 0.795 121 G HN -0.052 nan 8.290 nan 0.000 0.528 122 V N -0.554 119.428 119.914 0.114 0.000 2.876 122 V HA 0.632 4.752 4.120 -0.000 0.000 0.312 122 V C -0.689 175.369 176.094 -0.061 0.000 1.085 122 V CA -0.676 61.655 62.300 0.052 0.000 0.945 122 V CB 2.055 33.985 31.823 0.179 0.000 1.017 122 V HN 0.552 nan 8.190 nan 0.000 0.428 123 V N 2.899 122.706 119.914 -0.178 0.000 2.305 123 V HA 0.482 4.601 4.120 -0.000 0.000 0.275 123 V C 0.814 176.883 176.094 -0.041 0.000 1.020 123 V CA -0.441 61.755 62.300 -0.172 0.000 0.811 123 V CB 1.352 32.960 31.823 -0.358 0.000 1.031 123 V HN 1.037 nan 8.190 nan 0.000 0.439 124 G N 5.232 114.026 108.800 -0.009 0.000 2.254 124 G HA2 0.214 4.174 3.960 -0.000 0.000 0.253 124 G HA3 0.214 4.174 3.960 -0.000 0.000 0.253 124 G C 0.625 175.520 174.900 -0.008 0.000 1.246 124 G CA -0.228 44.889 45.100 0.028 0.000 0.946 124 G HN 0.513 nan 8.290 nan 0.000 0.474 125 M N 2.795 122.373 119.600 -0.036 0.000 2.383 125 M HA 0.177 4.657 4.480 -0.000 0.000 0.247 125 M C 1.411 177.753 176.300 0.070 0.000 1.117 125 M CA -0.682 54.495 55.300 -0.205 0.000 0.995 125 M CB 0.155 32.456 32.600 -0.499 0.000 1.480 125 M HN 0.506 nan 8.290 nan 0.000 0.485 126 G N -0.135 108.779 108.800 0.190 0.000 2.616 126 G HA2 0.407 4.367 3.960 -0.000 0.000 0.268 126 G HA3 0.407 4.367 3.960 -0.000 0.000 0.268 126 G C -0.541 174.447 174.900 0.147 0.000 1.213 126 G CA -0.520 44.781 45.100 0.336 0.000 0.926 126 G HN 0.116 nan 8.290 nan 0.000 0.523 127 F N -0.876 119.087 119.950 0.021 0.000 2.440 127 F HA 0.220 4.747 4.527 -0.000 0.000 0.323 127 F C 1.755 177.559 175.800 0.007 0.000 1.192 127 F CA -0.432 57.557 58.000 -0.019 0.000 1.252 127 F CB 0.898 39.815 39.000 -0.139 0.000 1.214 127 F HN 0.280 nan 8.300 nan 0.000 0.578 128 I N 0.617 121.294 120.570 0.178 0.000 2.614 128 I HA -0.204 3.966 4.170 -0.000 0.000 0.258 128 I C 1.583 177.752 176.117 0.086 0.000 1.189 128 I CA 1.047 62.404 61.300 0.095 0.000 1.462 128 I CB -0.123 37.915 38.000 0.063 0.000 1.092 128 I HN 0.648 nan 8.210 nan 0.000 0.442 129 E N 0.536 120.801 120.200 0.108 0.000 2.209 129 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 129 E C 1.407 178.039 176.600 0.053 0.000 0.993 129 E CA 0.940 57.372 56.400 0.053 0.000 0.819 129 E CB -0.001 29.701 29.700 0.002 0.000 0.745 129 E HN 0.484 nan 8.360 nan 0.000 0.477 130 Q N -0.721 119.130 119.800 0.085 0.000 2.198 130 Q HA 0.333 4.673 4.340 -0.000 0.000 0.209 130 Q C -0.340 175.714 176.000 0.089 0.000 0.848 130 Q CA 0.017 55.873 55.803 0.090 0.000 0.974 130 Q CB 0.713 29.522 28.738 0.118 0.000 1.115 130 Q HN 0.137 nan 8.270 nan 0.000 0.494 131 A N 1.780 124.636 122.820 0.060 0.000 2.451 131 A HA 0.246 4.566 4.320 -0.000 0.000 0.266 131 A C 0.265 177.857 177.584 0.014 0.000 1.119 131 A CA -0.336 51.712 52.037 0.017 0.000 0.786 131 A CB 0.016 19.010 19.000 -0.010 0.000 1.061 131 A HN 0.171 nan 8.150 nan 0.000 0.503 132 I N 2.562 123.141 120.570 0.016 0.000 2.581 132 I HA 0.152 4.322 4.170 -0.000 0.000 0.285 132 I C 1.451 177.558 176.117 -0.016 0.000 1.129 132 I CA 1.813 63.148 61.300 0.058 0.000 1.397 132 I CB -0.518 37.597 38.000 0.191 0.000 1.399 132 I HN 1.086 nan 8.210 nan 0.000 0.537 133 G N 6.941 115.746 108.800 0.008 0.000 2.149 133 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.235 133 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.235 133 G C 0.846 175.728 174.900 -0.030 0.000 1.018 133 G CA 0.340 45.431 45.100 -0.014 0.000 0.728 133 G HN 0.971 nan 8.290 nan 0.000 0.508 134 R N -3.667 116.823 120.500 -0.017 0.000 3.932 134 R HA -0.222 4.118 4.340 -0.000 0.000 0.318 134 R C 0.300 176.578 176.300 -0.036 0.000 1.219 134 R CA 1.117 57.206 56.100 -0.017 0.000 0.889 134 R CB -2.770 27.523 30.300 -0.011 0.000 1.309 134 R HN 1.065 nan 8.270 nan 0.000 0.537 135 V N 1.820 121.694 119.914 -0.066 0.000 2.585 135 V HA 0.063 4.183 4.120 -0.000 0.000 0.296 135 V C 1.189 177.241 176.094 -0.071 0.000 1.035 135 V CA 0.530 62.776 62.300 -0.091 0.000 1.084 135 V CB 1.450 33.179 31.823 -0.157 0.000 0.953 135 V HN 0.287 nan 8.190 nan 0.000 0.483 136 T N 8.611 123.130 114.554 -0.059 0.000 2.792 136 T HA 0.112 4.462 4.350 -0.000 0.000 0.286 136 T C -2.184 172.488 174.700 -0.046 0.000 0.970 136 T CA -0.240 61.836 62.100 -0.040 0.000 1.187 136 T CB 0.383 69.228 68.868 -0.038 0.000 0.915 136 T HN 0.516 nan 8.240 nan 0.000 0.529 137 P HA 0.178 nan 4.420 nan 0.000 0.269 137 P C 1.203 178.497 177.300 -0.010 0.000 1.209 137 P CA -0.371 62.717 63.100 -0.020 0.000 0.776 137 P CB 0.540 32.249 31.700 0.015 0.000 0.876 138 I N 2.178 122.739 120.570 -0.015 0.000 2.315 138 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 138 I C 1.705 177.825 176.117 0.006 0.000 1.125 138 I CA 1.512 62.806 61.300 -0.010 0.000 1.392 138 I CB -0.143 37.855 38.000 -0.003 0.000 1.065 138 I HN 0.309 nan 8.210 nan 0.000 0.424 139 F N 1.528 121.416 119.950 -0.103 0.000 2.113 139 F HA -0.281 4.246 4.527 -0.000 0.000 0.297 139 F C 2.236 178.009 175.800 -0.046 0.000 1.103 139 F CA 1.876 59.813 58.000 -0.105 0.000 1.248 139 F CB -0.224 38.662 39.000 -0.190 0.000 0.999 139 F HN 0.143 nan 8.300 nan 0.000 0.475 140 D N 0.133 120.529 120.400 -0.008 0.000 2.133 140 D HA -0.236 4.404 4.640 -0.000 0.000 0.195 140 D C 1.737 177.965 176.300 -0.119 0.000 0.997 140 D CA 1.674 55.641 54.000 -0.056 0.000 0.840 140 D CB -0.738 40.064 40.800 0.004 0.000 0.947 140 D HN 0.477 nan 8.370 nan 0.000 0.452 141 N N 0.033 118.673 118.700 -0.100 0.000 2.309 141 N HA -0.049 4.691 4.740 -0.000 0.000 0.182 141 N C 1.974 177.404 175.510 -0.134 0.000 1.018 141 N CA 0.269 53.262 53.050 -0.095 0.000 0.876 141 N CB 0.170 38.617 38.487 -0.066 0.000 0.972 141 N HN 0.167 nan 8.380 nan 0.000 0.434 142 I N 0.540 120.981 120.570 -0.216 0.000 2.333 142 I HA -0.169 4.001 4.170 -0.000 0.000 0.246 142 I C 1.774 177.717 176.117 -0.290 0.000 1.106 142 I CA 0.470 61.619 61.300 -0.252 0.000 1.411 142 I CB -0.080 37.723 38.000 -0.328 0.000 1.082 142 I HN 0.126 nan 8.210 nan 0.000 0.420 143 I N 0.825 121.149 120.570 -0.409 0.000 2.151 143 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 143 I C 2.650 178.679 176.117 -0.146 0.000 1.080 143 I CA 1.615 62.741 61.300 -0.290 0.000 1.339 143 I CB -1.285 36.573 38.000 -0.237 0.000 1.039 143 I HN 0.164 nan 8.210 nan 0.000 0.409 144 S N 0.621 116.248 115.700 -0.121 0.000 2.419 144 S HA -0.215 4.255 4.470 -0.000 0.000 0.235 144 S C 1.566 176.128 174.600 -0.063 0.000 1.019 144 S CA 1.193 59.349 58.200 -0.073 0.000 0.982 144 S CB -0.422 62.742 63.200 -0.060 0.000 0.789 144 S HN 0.678 nan 8.310 nan 0.000 0.490 145 Q N 1.045 120.800 119.800 -0.076 0.000 2.282 145 Q HA 0.327 4.667 4.340 -0.000 0.000 0.205 145 Q C 0.773 176.744 176.000 -0.048 0.000 0.915 145 Q CA 0.178 55.948 55.803 -0.054 0.000 0.949 145 Q CB -0.586 28.121 28.738 -0.052 0.000 1.035 145 Q HN 0.282 nan 8.270 nan 0.000 0.484 146 G N 1.516 110.284 108.800 -0.054 0.000 2.142 146 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.255 146 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.255 146 G C 0.522 175.404 174.900 -0.030 0.000 0.803 146 G CA 0.717 45.794 45.100 -0.040 0.000 1.195 146 G HN 0.663 nan 8.290 nan 0.000 0.366 147 V N -1.129 118.764 119.914 -0.035 0.000 3.480 147 V HA 0.439 4.559 4.120 -0.000 0.000 0.263 147 V C 1.264 177.354 176.094 -0.008 0.000 1.442 147 V CA 0.015 62.303 62.300 -0.019 0.000 1.053 147 V CB -0.199 31.611 31.823 -0.022 0.000 0.846 147 V HN 0.354 nan 8.190 nan 0.000 0.440 148 L N 1.587 122.802 121.223 -0.013 0.000 2.426 148 L HA 0.343 4.683 4.340 -0.000 0.000 0.271 148 L C 1.675 178.564 176.870 0.032 0.000 1.169 148 L CA -0.028 54.824 54.840 0.019 0.000 0.836 148 L CB 0.708 42.784 42.059 0.028 0.000 1.112 148 L HN 0.118 nan 8.230 nan 0.000 0.465 149 K N 1.286 121.713 120.400 0.045 0.000 2.103 149 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 149 K C 0.084 176.712 176.600 0.047 0.000 1.048 149 K CA 1.370 57.681 56.287 0.042 0.000 0.930 149 K CB 0.124 32.652 32.500 0.046 0.000 0.716 149 K HN 0.601 nan 8.250 nan 0.000 0.444 150 E N -0.350 119.892 120.200 0.070 0.000 2.429 150 E HA 0.116 4.466 4.350 -0.000 0.000 0.276 150 E C -1.566 175.116 176.600 0.137 0.000 0.953 150 E CA -0.644 55.803 56.400 0.077 0.000 0.787 150 E CB 1.706 31.440 29.700 0.056 0.000 1.307 150 E HN -0.059 nan 8.360 nan 0.000 0.458 151 D N 1.935 122.424 120.400 0.148 0.000 2.608 151 D HA 0.174 4.814 4.640 -0.000 0.000 0.224 151 D C -0.588 175.920 176.300 0.346 0.000 1.123 151 D CA 0.385 54.546 54.000 0.269 0.000 1.030 151 D CB -0.014 40.913 40.800 0.211 0.000 1.093 151 D HN 0.226 nan 8.370 nan 0.000 0.497 152 V N -1.494 118.653 119.914 0.389 0.000 3.242 152 V HA 0.845 4.964 4.120 -0.000 0.000 0.298 152 V C -1.518 174.717 176.094 0.235 0.000 1.352 152 V CA -1.239 61.149 62.300 0.146 0.000 1.052 152 V CB 2.131 33.931 31.823 -0.039 0.000 1.101 152 V HN 0.038 nan 8.190 nan 0.000 0.446 153 F N -0.179 119.707 119.950 -0.107 0.000 2.601 153 F HA 0.960 5.487 4.527 -0.000 0.000 0.309 153 F C -0.441 175.352 175.800 -0.012 0.000 1.089 153 F CA -0.840 57.089 58.000 -0.117 0.000 0.940 153 F CB 1.542 40.319 39.000 -0.371 0.000 1.273 153 F HN 0.576 nan 8.300 nan 0.000 0.450 154 S N 1.245 117.006 115.700 0.103 0.000 2.568 154 S HA 0.774 5.244 4.470 -0.000 0.000 0.293 154 S C -1.690 172.859 174.600 -0.085 0.000 1.089 154 S CA -0.545 57.678 58.200 0.039 0.000 0.945 154 S CB 1.573 64.876 63.200 0.171 0.000 1.077 154 S HN 0.467 nan 8.310 nan 0.000 0.485 155 F N 2.044 121.723 119.950 -0.452 0.000 2.482 155 F HA 0.514 5.041 4.527 -0.000 0.000 0.331 155 F C -0.605 174.707 175.800 -0.813 0.000 1.115 155 F CA -0.820 56.863 58.000 -0.528 0.000 0.955 155 F CB 1.324 40.008 39.000 -0.526 0.000 1.136 155 F HN 0.586 nan 8.300 nan 0.000 0.452 156 Y N 4.185 124.213 120.300 -0.453 0.000 2.338 156 Y HA 0.486 5.036 4.550 -0.000 0.000 0.333 156 Y C -1.932 173.949 175.900 -0.033 0.000 0.968 156 Y CA -1.616 56.343 58.100 -0.236 0.000 1.123 156 Y CB 0.884 39.360 38.460 0.026 0.000 1.165 156 Y HN 0.580 nan 8.280 nan 0.000 0.452 157 Y N 6.138 125.918 120.300 -0.866 0.000 2.376 157 Y HA 0.222 4.772 4.550 -0.000 0.000 0.326 157 Y C 0.144 175.559 175.900 -0.808 0.000 0.970 157 Y CA -1.267 56.330 58.100 -0.839 0.000 1.248 157 Y CB 1.252 39.140 38.460 -0.954 0.000 1.117 157 Y HN 0.668 nan 8.280 nan 0.000 0.476 158 N N 2.724 121.093 118.700 -0.551 0.000 2.354 158 N HA 0.162 4.902 4.740 -0.000 0.000 0.246 158 N C -0.549 174.990 175.510 0.048 0.000 1.285 158 N CA -0.214 52.700 53.050 -0.227 0.000 0.925 158 N CB 0.697 39.195 38.487 0.018 0.000 1.174 158 N HN 0.556 nan 8.380 nan 0.000 0.478 159 R N 0.824 121.371 120.500 0.079 0.000 2.265 159 R HA 0.124 4.464 4.340 -0.000 0.000 0.314 159 R C -0.615 175.737 176.300 0.085 0.000 1.053 159 R CA -0.701 55.458 56.100 0.097 0.000 0.931 159 R CB 0.382 30.731 30.300 0.081 0.000 1.024 159 R HN 0.587 nan 8.270 nan 0.000 0.457 160 D N 1.354 121.800 120.400 0.077 0.000 2.525 160 D HA -0.023 4.617 4.640 -0.000 0.000 0.235 160 D C -0.652 175.669 176.300 0.034 0.000 1.137 160 D CA 1.031 55.045 54.000 0.024 0.000 0.868 160 D CB 0.735 41.529 40.800 -0.010 0.000 1.180 160 D HN 0.344 nan 8.370 nan 0.000 0.465 161 S N 1.334 117.046 115.700 0.021 0.000 2.685 161 S HA 0.949 5.419 4.470 -0.000 0.000 0.282 161 S C -0.166 174.444 174.600 0.017 0.000 1.159 161 S CA -0.177 58.040 58.200 0.029 0.000 0.833 161 S CB 1.727 64.953 63.200 0.042 0.000 1.151 161 S HN 0.742 nan 8.310 nan 0.000 0.485 166 G N 2.417 111.252 108.800 0.058 0.000 2.421 166 G HA2 0.399 4.359 3.960 -0.000 0.000 0.216 166 G HA3 0.399 4.359 3.960 -0.000 0.000 0.216 166 G C 0.643 175.615 174.900 0.121 0.000 1.171 166 G CA 0.996 46.113 45.100 0.029 0.000 0.775 166 G HN 1.387 nan 8.290 nan 0.000 0.543 167 G N -2.158 106.726 108.800 0.140 0.000 2.320 167 G HA2 0.489 4.449 3.960 -0.000 0.000 0.296 167 G HA3 0.489 4.449 3.960 -0.000 0.000 0.296 167 G C -1.963 173.062 174.900 0.209 0.000 1.306 167 G CA 0.022 45.215 45.100 0.155 0.000 0.836 167 G HN 0.529 nan 8.290 nan 0.000 0.517 168 Q N -0.606 119.322 119.800 0.214 0.000 2.352 168 Q HA 0.588 4.928 4.340 -0.000 0.000 0.270 168 Q C -1.848 174.110 176.000 -0.070 0.000 1.006 168 Q CA -0.742 55.127 55.803 0.109 0.000 0.880 168 Q CB 2.167 31.033 28.738 0.213 0.000 1.392 168 Q HN 0.608 nan 8.270 nan 0.000 0.401 169 I N 2.922 123.331 120.570 -0.267 0.000 2.441 169 I HA 0.518 4.688 4.170 -0.000 0.000 0.295 169 I C -0.685 175.262 176.117 -0.283 0.000 0.994 169 I CA -1.108 59.864 61.300 -0.548 0.000 1.144 169 I CB 2.084 39.466 38.000 -1.029 0.000 1.314 169 I HN 0.345 nan 8.210 nan 0.000 0.445 170 V N 6.974 126.799 119.914 -0.148 0.000 2.487 170 V HA 0.445 4.565 4.120 -0.000 0.000 0.298 170 V C -0.162 175.972 176.094 0.068 0.000 1.028 170 V CA -0.575 61.728 62.300 0.006 0.000 0.860 170 V CB 1.871 33.773 31.823 0.132 0.000 0.991 170 V HN 0.464 nan 8.190 nan 0.000 0.427 171 L N 4.126 125.407 121.223 0.097 0.000 2.295 171 L HA 0.769 5.109 4.340 -0.000 0.000 0.285 171 L C 1.218 178.220 176.870 0.220 0.000 1.035 171 L CA 0.140 55.134 54.840 0.256 0.000 0.806 171 L CB 1.346 43.559 42.059 0.256 0.000 1.214 171 L HN 0.914 nan 8.230 nan 0.000 0.426 172 G N 1.842 110.812 108.800 0.284 0.000 2.194 172 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.236 172 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.236 172 G C 0.254 175.238 174.900 0.139 0.000 0.987 172 G CA -0.147 45.063 45.100 0.183 0.000 0.635 172 G HN 1.267 nan 8.290 nan 0.000 0.520 173 G N -1.459 107.426 108.800 0.142 0.000 2.325 173 G HA2 0.747 4.707 3.960 -0.000 0.000 0.295 173 G HA3 0.747 4.707 3.960 -0.000 0.000 0.295 173 G C -0.497 174.497 174.900 0.157 0.000 1.274 173 G CA 0.741 45.913 45.100 0.119 0.000 0.857 173 G HN 1.810 nan 8.290 nan 0.000 0.499 174 S N -0.899 114.929 115.700 0.214 0.000 2.638 174 S HA 0.728 5.198 4.470 -0.000 0.000 0.302 174 S C -1.597 173.221 174.600 0.363 0.000 1.096 174 S CA -0.649 57.783 58.200 0.387 0.000 0.953 174 S CB 2.606 66.073 63.200 0.445 0.000 1.107 174 S HN 0.623 nan 8.310 nan 0.000 0.503 175 D N 1.011 121.638 120.400 0.379 0.000 2.427 175 D HA 0.434 5.074 4.640 -0.000 0.000 0.226 175 D C -1.920 174.291 176.300 -0.147 0.000 1.076 175 D CA -2.295 51.786 54.000 0.136 0.000 0.849 175 D CB 1.570 42.471 40.800 0.167 0.000 1.052 175 D HN 0.133 nan 8.370 nan 0.000 0.515 176 P HA -0.148 nan 4.420 nan 0.000 0.218 176 P C 1.054 177.898 177.300 -0.760 0.000 1.146 176 P CA 1.086 63.665 63.100 -0.868 0.000 0.813 176 P CB 0.324 31.758 31.700 -0.444 0.000 0.778 177 Q N -2.163 117.308 119.800 -0.549 0.000 2.436 177 Q HA -0.114 4.226 4.340 -0.000 0.000 0.209 177 Q C 0.851 176.470 176.000 -0.636 0.000 0.965 177 Q CA 0.885 56.349 55.803 -0.565 0.000 0.910 177 Q CB -0.266 28.111 28.738 -0.602 0.000 0.980 177 Q HN 0.564 nan 8.270 nan 0.000 0.491 178 H N -1.838 116.979 119.070 -0.421 0.000 2.784 178 H HA 0.125 4.681 4.556 -0.000 0.000 0.273 178 H C -0.880 174.327 175.328 -0.201 0.000 1.112 178 H CA -0.503 55.299 56.048 -0.409 0.000 1.162 178 H CB 0.620 30.066 29.762 -0.526 0.000 1.586 178 H HN 0.146 nan 8.280 nan 0.000 0.548 179 Y N -1.880 118.224 120.300 -0.326 0.000 2.677 179 Y HA 0.622 5.172 4.550 -0.000 0.000 0.334 179 Y C -1.295 174.449 175.900 -0.261 0.000 1.154 179 Y CA -1.516 56.405 58.100 -0.299 0.000 1.070 179 Y CB 1.550 39.664 38.460 -0.575 0.000 1.294 179 Y HN -0.136 nan 8.280 nan 0.000 0.475 180 E N 0.654 120.824 120.200 -0.051 0.000 2.340 180 E HA 0.535 4.885 4.350 -0.000 0.000 0.273 180 E C 0.075 176.657 176.600 -0.031 0.000 0.891 180 E CA -0.212 56.119 56.400 -0.115 0.000 0.757 180 E CB 2.047 31.706 29.700 -0.069 0.000 1.231 180 E HN 1.291 nan 8.360 nan 0.000 0.439 181 G N 2.900 111.661 108.800 -0.065 0.000 2.528 181 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.262 181 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.262 181 G C -0.681 174.192 174.900 -0.045 0.000 1.200 181 G CA 0.073 45.153 45.100 -0.032 0.000 0.951 181 G HN 0.646 nan 8.290 nan 0.000 0.566 182 N N -0.939 117.706 118.700 -0.092 0.000 2.240 182 N HA 0.625 5.365 4.740 -0.000 0.000 0.302 182 N C -0.550 174.730 175.510 -0.382 0.000 1.106 182 N CA -0.700 52.232 53.050 -0.198 0.000 0.778 182 N CB 1.478 39.871 38.487 -0.156 0.000 1.431 182 N HN 0.426 nan 8.380 nan 0.000 0.479 183 F N 1.330 121.111 119.950 -0.283 0.000 2.563 183 F HA 0.090 4.617 4.527 -0.000 0.000 0.363 183 F C 0.755 176.221 175.800 -0.556 0.000 1.123 183 F CA 0.492 58.225 58.000 -0.446 0.000 1.307 183 F CB 0.451 39.123 39.000 -0.547 0.000 1.115 183 F HN 0.251 nan 8.300 nan 0.000 0.592 184 H N 3.287 122.352 119.070 -0.009 0.000 2.609 184 H HA 0.273 4.829 4.556 -0.000 0.000 0.344 184 H C -1.086 174.197 175.328 -0.076 0.000 1.040 184 H CA -0.743 55.359 56.048 0.089 0.000 1.216 184 H CB 1.298 31.164 29.762 0.173 0.000 1.529 184 H HN 0.468 nan 8.280 nan 0.000 0.519 185 Y N 1.809 122.216 120.300 0.179 0.000 2.453 185 Y HA 0.425 4.975 4.550 -0.000 0.000 0.326 185 Y C 0.175 176.113 175.900 0.064 0.000 1.186 185 Y CA -0.944 57.179 58.100 0.038 0.000 1.200 185 Y CB 1.202 39.640 38.460 -0.035 0.000 1.247 185 Y HN 0.354 nan 8.280 nan 0.000 0.482 186 I N 1.440 122.102 120.570 0.152 0.000 2.447 186 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 186 I C -0.767 175.408 176.117 0.098 0.000 1.023 186 I CA -0.803 60.569 61.300 0.120 0.000 1.083 186 I CB 1.411 39.469 38.000 0.096 0.000 1.245 186 I HN 0.537 nan 8.210 nan 0.000 0.434 187 N N 5.709 124.461 118.700 0.087 0.000 2.518 187 N HA 0.370 5.110 4.740 -0.000 0.000 0.266 187 N C -0.593 174.946 175.510 0.048 0.000 1.196 187 N CA -0.608 52.479 53.050 0.061 0.000 0.947 187 N CB 0.665 39.175 38.487 0.039 0.000 1.098 187 N HN 0.408 nan 8.380 nan 0.000 0.450 188 L N 2.422 123.667 121.223 0.038 0.000 2.483 188 L HA -0.029 4.311 4.340 -0.000 0.000 0.275 188 L C 1.637 178.489 176.870 -0.030 0.000 1.220 188 L CA -0.517 54.325 54.840 0.003 0.000 0.833 188 L CB 0.283 42.295 42.059 -0.078 0.000 1.102 188 L HN 0.605 nan 8.230 nan 0.000 0.490 189 I N 0.731 121.281 120.570 -0.033 0.000 2.163 189 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 189 I C 1.016 177.092 176.117 -0.069 0.000 1.085 189 I CA 1.719 62.998 61.300 -0.036 0.000 1.347 189 I CB -0.874 37.111 38.000 -0.026 0.000 1.044 189 I HN 0.780 nan 8.210 nan 0.000 0.408 190 K N -1.618 118.708 120.400 -0.123 0.000 2.548 190 K HA 0.420 4.740 4.320 -0.000 0.000 0.282 190 K C -0.640 175.780 176.600 -0.301 0.000 1.006 190 K CA -0.790 55.399 56.287 -0.163 0.000 0.892 190 K CB 0.925 33.343 32.500 -0.138 0.000 1.499 190 K HN -0.260 nan 8.250 nan 0.000 0.433 191 T N -0.217 114.134 114.554 -0.340 0.000 2.882 191 T HA 0.480 4.830 4.350 -0.000 0.000 0.287 191 T C 1.048 175.307 174.700 -0.734 0.000 1.014 191 T CA 0.608 62.349 62.100 -0.598 0.000 1.049 191 T CB 0.977 69.634 68.868 -0.351 0.000 1.001 191 T HN 1.050 nan 8.240 nan 0.000 0.525 192 G N 0.086 108.043 108.800 -1.405 0.000 2.284 192 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 192 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 192 G C 0.065 174.576 174.900 -0.649 0.000 1.009 192 G CA -0.002 44.619 45.100 -0.798 0.000 0.625 192 G HN 1.591 nan 8.290 nan 0.000 0.501 193 V N -3.993 115.457 119.914 -0.773 0.000 2.808 193 V HA 0.729 4.849 4.120 -0.000 0.000 0.308 193 V C -0.072 175.897 176.094 -0.208 0.000 1.099 193 V CA -1.497 60.640 62.300 -0.271 0.000 0.920 193 V CB 1.251 33.019 31.823 -0.092 0.000 1.014 193 V HN 0.418 nan 8.190 nan 0.000 0.425 194 W N 2.739 124.190 121.300 0.252 0.000 1.303 194 W HA 0.456 5.115 4.660 -0.000 0.000 0.478 194 W C 0.633 177.241 176.519 0.149 0.000 0.604 194 W CA 0.192 57.704 57.345 0.278 0.000 2.319 194 W CB 0.103 29.770 29.460 0.346 0.000 1.443 194 W HN 0.779 nan 8.180 nan 0.000 0.249 195 Q N 2.557 122.480 119.800 0.205 0.000 2.365 195 Q HA 0.630 4.970 4.340 -0.000 0.000 0.269 195 Q C -0.331 175.720 176.000 0.086 0.000 1.061 195 Q CA -0.761 55.121 55.803 0.132 0.000 0.816 195 Q CB 1.799 30.582 28.738 0.076 0.000 1.325 195 Q HN 0.393 nan 8.270 nan 0.000 0.446 196 I N -1.175 119.440 120.570 0.074 0.000 3.145 196 I HA 0.520 4.690 4.170 -0.000 0.000 0.313 196 I C -0.852 175.287 176.117 0.036 0.000 1.122 196 I CA -1.256 60.075 61.300 0.052 0.000 0.987 196 I CB 2.107 40.142 38.000 0.059 0.000 1.236 196 I HN 0.489 nan 8.210 nan 0.000 0.453 197 Q N 2.615 122.434 119.800 0.031 0.000 2.288 197 Q HA 0.424 4.764 4.340 -0.000 0.000 0.254 197 Q C -1.152 174.858 176.000 0.016 0.000 0.932 197 Q CA -0.124 55.693 55.803 0.023 0.000 0.902 197 Q CB 1.628 30.378 28.738 0.019 0.000 1.203 197 Q HN 0.635 nan 8.270 nan 0.000 0.415 198 M N 4.124 123.721 119.600 -0.005 0.000 2.066 198 M HA 0.205 4.685 4.480 -0.000 0.000 0.340 198 M C 0.717 176.985 176.300 -0.054 0.000 1.053 198 M CA -0.178 55.101 55.300 -0.035 0.000 0.983 198 M CB 0.920 33.448 32.600 -0.119 0.000 1.520 198 M HN 0.385 nan 8.290 nan 0.000 0.428 199 K N 1.664 122.029 120.400 -0.057 0.000 2.555 199 K HA 0.185 4.505 4.320 -0.000 0.000 0.193 199 K C 0.668 177.113 176.600 -0.258 0.000 1.032 199 K CA 0.018 56.166 56.287 -0.231 0.000 1.004 199 K CB 0.188 32.371 32.500 -0.528 0.000 0.804 199 K HN 0.912 nan 8.250 nan 0.000 0.496 200 G N -0.197 108.521 108.800 -0.136 0.000 2.337 200 G HA2 0.119 4.079 3.960 -0.000 0.000 0.310 200 G HA3 0.119 4.079 3.960 -0.000 0.000 0.310 200 G C -1.728 173.069 174.900 -0.171 0.000 1.534 200 G CA -1.073 43.945 45.100 -0.137 0.000 0.982 200 G HN -0.110 nan 8.290 nan 0.000 0.672 201 V N 0.578 120.330 119.914 -0.271 0.000 2.604 201 V HA 0.865 4.985 4.120 -0.000 0.000 0.305 201 V C 0.196 176.106 176.094 -0.307 0.000 1.043 201 V CA -0.564 61.461 62.300 -0.458 0.000 0.888 201 V CB 1.889 33.280 31.823 -0.720 0.000 0.995 201 V HN 1.015 nan 8.190 nan 0.000 0.429 202 S N 2.279 117.779 115.700 -0.333 0.000 2.599 202 S HA 0.764 5.234 4.470 -0.000 0.000 0.294 202 S C -0.888 173.599 174.600 -0.189 0.000 1.094 202 S CA -0.658 57.424 58.200 -0.196 0.000 0.931 202 S CB 2.229 65.357 63.200 -0.119 0.000 1.093 202 S HN 0.433 nan 8.310 nan 0.000 0.488 203 V N 2.342 122.190 119.914 -0.109 0.000 2.357 203 V HA 0.702 4.821 4.120 -0.000 0.000 0.281 203 V C 0.780 176.854 176.094 -0.032 0.000 1.015 203 V CA 0.470 62.728 62.300 -0.071 0.000 0.827 203 V CB 0.037 31.828 31.823 -0.054 0.000 1.018 203 V HN 1.318 nan 8.190 nan 0.000 0.432 204 G N 5.072 113.863 108.800 -0.015 0.000 2.527 204 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.262 204 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.262 204 G C 1.016 175.908 174.900 -0.014 0.000 1.153 204 G CA 0.795 45.894 45.100 -0.002 0.000 0.954 204 G HN 1.424 nan 8.290 nan 0.000 0.552 205 S N -0.145 115.548 115.700 -0.012 0.000 2.511 205 S HA 0.493 4.963 4.470 -0.000 0.000 0.214 205 S C 1.421 176.011 174.600 -0.017 0.000 0.997 205 S CA 1.205 59.397 58.200 -0.014 0.000 0.908 205 S CB 0.082 63.277 63.200 -0.008 0.000 0.803 205 S HN 1.288 nan 8.310 nan 0.000 0.504 206 S N 1.673 117.362 115.700 -0.020 0.000 2.641 206 S HA 0.392 4.862 4.470 -0.000 0.000 0.251 206 S C 0.065 174.645 174.600 -0.034 0.000 1.332 206 S CA -0.060 58.127 58.200 -0.022 0.000 0.968 206 S CB 0.179 63.367 63.200 -0.020 0.000 0.987 206 S HN 0.478 nan 8.310 nan 0.000 0.587 207 T N 1.872 116.404 114.554 -0.035 0.000 4.099 207 T HA 0.129 4.479 4.350 -0.000 0.000 0.216 207 T C 0.409 175.086 174.700 -0.039 0.000 0.945 207 T CA -0.487 61.583 62.100 -0.049 0.000 1.581 207 T CB -0.108 68.737 68.868 -0.038 0.000 0.752 207 T HN 0.486 nan 8.240 nan 0.000 0.623 208 L N -0.803 120.400 121.223 -0.034 0.000 2.627 208 L HA 0.517 4.857 4.340 -0.000 0.000 0.233 208 L C -0.033 176.840 176.870 0.005 0.000 1.144 208 L CA 0.569 55.401 54.840 -0.013 0.000 0.892 208 L CB -1.086 40.968 42.059 -0.008 0.000 1.039 208 L HN 0.351 nan 8.230 nan 0.000 0.442 209 L N -0.755 120.466 121.223 -0.004 0.000 2.376 209 L HA 0.323 4.663 4.340 -0.000 0.000 0.258 209 L C 0.890 177.772 176.870 0.021 0.000 1.013 209 L CA -0.761 54.112 54.840 0.055 0.000 0.822 209 L CB 2.261 44.408 42.059 0.146 0.000 1.388 209 L HN 0.041 nan 8.230 nan 0.000 0.413 210 c N 0.772 119.437 118.600 0.109 0.000 4.233 210 c HA -0.175 4.395 4.570 -0.000 0.000 0.292 210 c C 1.060 175.146 174.090 -0.006 0.000 1.469 210 c CA 0.425 56.796 56.329 0.071 0.000 2.013 210 c CB -2.280 40.191 42.510 -0.065 0.000 1.282 210 c HN 0.905 nan 8.230 nan 0.000 0.796 211 E N 0.483 120.680 120.200 -0.005 0.000 2.425 211 E HA 0.250 4.600 4.350 -0.000 0.000 0.258 211 E C 0.956 177.544 176.600 -0.019 0.000 1.151 211 E CA 0.513 56.895 56.400 -0.029 0.000 0.958 211 E CB 0.105 29.794 29.700 -0.019 0.000 0.968 211 E HN 0.515 nan 8.360 nan 0.000 0.451 212 D N -0.412 119.968 120.400 -0.034 0.000 3.077 212 D HA -0.178 4.462 4.640 -0.000 0.000 0.217 212 D C 0.322 176.611 176.300 -0.018 0.000 1.162 212 D CA 1.794 55.780 54.000 -0.023 0.000 0.943 212 D CB -1.651 39.145 40.800 -0.007 0.000 1.122 212 D HN 0.879 nan 8.370 nan 0.000 0.413 213 G N -0.855 107.928 108.800 -0.029 0.000 2.721 213 G HA2 0.212 4.172 3.960 -0.000 0.000 0.686 213 G HA3 0.212 4.172 3.960 -0.000 0.000 0.686 213 G C 0.145 175.060 174.900 0.026 0.000 1.236 213 G CA -0.064 45.026 45.100 -0.017 0.000 0.786 213 G HN 1.465 nan 8.290 nan 0.000 0.616 214 c N 0.998 119.621 118.600 0.038 0.000 3.306 214 c HA 0.825 5.395 4.570 -0.000 0.000 0.335 214 c C -0.023 174.125 174.090 0.097 0.000 1.382 214 c CA -1.327 55.064 56.329 0.105 0.000 1.254 214 c CB 0.758 43.394 42.510 0.211 0.000 1.555 214 c HN 1.189 nan 8.230 nan 0.000 0.463 215 L N 1.678 122.991 121.223 0.150 0.000 2.399 215 L HA 0.755 5.095 4.340 -0.000 0.000 0.265 215 L C 0.464 177.435 176.870 0.168 0.000 1.089 215 L CA -0.259 54.655 54.840 0.123 0.000 0.802 215 L CB 1.355 43.478 42.059 0.107 0.000 1.180 215 L HN 1.112 nan 8.230 nan 0.000 0.454 216 A N 2.925 125.806 122.820 0.102 0.000 2.476 216 A HA 0.433 4.752 4.320 -0.000 0.000 0.280 216 A C -1.103 176.524 177.584 0.071 0.000 1.081 216 A CA -0.411 51.674 52.037 0.080 0.000 0.753 216 A CB 1.262 20.230 19.000 -0.054 0.000 1.248 216 A HN 0.572 nan 8.150 nan 0.000 0.424 217 L N 4.472 125.757 121.223 0.103 0.000 2.265 217 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 217 L C -0.862 176.072 176.870 0.106 0.000 1.058 217 L CA -0.181 54.735 54.840 0.127 0.000 0.809 217 L CB 1.209 43.349 42.059 0.135 0.000 1.179 217 L HN 0.408 nan 8.230 nan 0.000 0.429 218 V N 5.403 125.417 119.914 0.167 0.000 2.338 218 V HA 0.124 4.244 4.120 -0.000 0.000 0.255 218 V C -0.049 176.156 176.094 0.184 0.000 1.082 218 V CA -0.377 62.016 62.300 0.155 0.000 0.951 218 V CB 0.681 32.638 31.823 0.224 0.000 1.102 218 V HN 0.643 nan 8.190 nan 0.000 0.489 219 D N 3.559 124.017 120.400 0.096 0.000 2.454 219 D HA 0.185 4.825 4.640 -0.000 0.000 0.225 219 D C 1.485 177.784 176.300 -0.002 0.000 1.081 219 D CA -0.049 53.983 54.000 0.052 0.000 0.864 219 D CB 1.786 42.638 40.800 0.086 0.000 1.040 219 D HN 0.583 nan 8.370 nan 0.000 0.517 220 T N 0.035 114.491 114.554 -0.163 0.000 2.881 220 T HA -0.057 4.293 4.350 -0.000 0.000 0.270 220 T C 1.843 176.595 174.700 0.086 0.000 1.068 220 T CA 0.904 62.891 62.100 -0.189 0.000 1.131 220 T CB -0.146 68.204 68.868 -0.863 0.000 0.871 220 T HN 0.316 nan 8.240 nan 0.000 0.479 221 G N 1.178 110.003 108.800 0.042 0.000 2.572 221 G HA2 0.414 4.374 3.960 -0.000 0.000 0.216 221 G HA3 0.414 4.374 3.960 -0.000 0.000 0.216 221 G C 0.623 175.564 174.900 0.068 0.000 1.133 221 G CA 0.111 45.253 45.100 0.070 0.000 0.791 221 G HN 0.866 nan 8.290 nan 0.000 0.538 222 A N 0.274 123.136 122.820 0.070 0.000 2.401 222 A HA 0.584 4.904 4.320 -0.000 0.000 0.259 222 A C 1.516 179.094 177.584 -0.009 0.000 1.103 222 A CA 0.159 52.226 52.037 0.051 0.000 0.789 222 A CB 0.770 19.821 19.000 0.085 0.000 1.035 222 A HN 0.124 nan 8.150 nan 0.000 0.491 223 S N 0.824 116.417 115.700 -0.177 0.000 2.383 223 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 223 S C 0.211 174.505 174.600 -0.510 0.000 1.026 223 S CA 1.362 59.269 58.200 -0.489 0.000 0.981 223 S CB -0.350 62.207 63.200 -1.072 0.000 0.818 223 S HN 0.728 nan 8.310 nan 0.000 0.472 224 Y N -0.835 119.526 120.300 0.100 0.000 2.805 224 Y HA 0.578 5.128 4.550 -0.000 0.000 0.321 224 Y C -0.101 175.889 175.900 0.150 0.000 1.203 224 Y CA -1.355 56.826 58.100 0.135 0.000 1.165 224 Y CB 0.581 39.111 38.460 0.116 0.000 1.371 224 Y HN -0.152 nan 8.280 nan 0.000 0.564 225 I N 2.201 123.004 120.570 0.388 0.000 2.287 225 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 225 I C -0.266 176.058 176.117 0.344 0.000 1.069 225 I CA -0.228 61.245 61.300 0.289 0.000 1.237 225 I CB 0.318 38.478 38.000 0.266 0.000 1.418 225 I HN 0.557 nan 8.210 nan 0.000 0.481 226 S N 4.829 120.702 115.700 0.288 0.000 2.585 226 S HA 0.851 5.321 4.470 -0.000 0.000 0.277 226 S C -0.082 174.565 174.600 0.078 0.000 1.241 226 S CA -0.516 57.804 58.200 0.200 0.000 1.041 226 S CB 2.074 65.373 63.200 0.166 0.000 0.987 226 S HN 0.659 nan 8.310 nan 0.000 0.512 227 G N 0.720 109.366 108.800 -0.257 0.000 2.798 227 G HA2 0.608 4.568 3.960 -0.000 0.000 0.286 227 G HA3 0.608 4.568 3.960 -0.000 0.000 0.286 227 G C -0.434 174.108 174.900 -0.597 0.000 1.389 227 G CA -0.537 43.974 45.100 -0.981 0.000 0.894 227 G HN 1.242 nan 8.290 nan 0.000 0.488 228 S N -1.018 114.286 115.700 -0.661 0.000 2.584 228 S HA 0.231 4.701 4.470 -0.000 0.000 0.270 228 S C 1.436 175.887 174.600 -0.248 0.000 1.346 228 S CA 0.688 58.695 58.200 -0.322 0.000 1.018 228 S CB 1.079 64.131 63.200 -0.247 0.000 0.899 228 S HN 0.532 nan 8.310 nan 0.000 0.542 229 T N 2.526 117.005 114.554 -0.126 0.000 2.699 229 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 229 T C 2.059 176.718 174.700 -0.068 0.000 1.036 229 T CA 2.039 64.102 62.100 -0.062 0.000 1.147 229 T CB -0.696 68.160 68.868 -0.020 0.000 0.862 229 T HN 0.697 nan 8.240 nan 0.000 0.446 230 S N 1.314 116.966 115.700 -0.080 0.000 2.348 230 S HA -0.092 4.378 4.470 -0.000 0.000 0.221 230 S C 2.522 177.072 174.600 -0.084 0.000 1.033 230 S CA 1.159 59.324 58.200 -0.058 0.000 1.010 230 S CB -0.475 62.699 63.200 -0.044 0.000 0.891 230 S HN 0.444 nan 8.310 nan 0.000 0.442 231 S N 1.877 117.484 115.700 -0.154 0.000 2.365 231 S HA -0.090 4.380 4.470 -0.000 0.000 0.221 231 S C 1.887 176.382 174.600 -0.174 0.000 1.037 231 S CA 1.263 59.362 58.200 -0.169 0.000 1.060 231 S CB -0.548 62.360 63.200 -0.486 0.000 0.974 231 S HN 0.306 nan 8.310 nan 0.000 0.427 232 I N 1.778 122.179 120.570 -0.280 0.000 2.194 232 I HA -0.180 3.990 4.170 -0.000 0.000 0.246 232 I C 2.514 178.456 176.117 -0.291 0.000 1.093 232 I CA 1.401 62.544 61.300 -0.260 0.000 1.355 232 I CB -1.415 36.448 38.000 -0.229 0.000 1.046 232 I HN 0.444 nan 8.210 nan 0.000 0.413 233 E N 1.073 121.182 120.200 -0.152 0.000 2.106 233 E HA -0.208 4.141 4.350 -0.000 0.000 0.192 233 E C 2.148 178.705 176.600 -0.071 0.000 0.984 233 E CA 1.092 57.453 56.400 -0.065 0.000 0.806 233 E CB 0.180 29.910 29.700 0.050 0.000 0.750 233 E HN 0.472 nan 8.360 nan 0.000 0.458 234 K N 0.210 120.577 120.400 -0.056 0.000 2.062 234 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 234 K C 2.293 178.868 176.600 -0.041 0.000 1.051 234 K CA 0.757 57.028 56.287 -0.027 0.000 0.941 234 K CB -0.196 32.303 32.500 -0.002 0.000 0.719 234 K HN 0.103 nan 8.250 nan 0.000 0.440 235 L N 1.320 122.511 121.223 -0.053 0.000 1.955 235 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 235 L C 2.212 179.014 176.870 -0.114 0.000 1.072 235 L CA 1.786 56.593 54.840 -0.054 0.000 0.755 235 L CB -0.430 41.623 42.059 -0.009 0.000 0.888 235 L HN 0.122 nan 8.230 nan 0.000 0.432 236 M N -0.419 119.039 119.600 -0.237 0.000 2.108 236 M HA -0.291 4.189 4.480 -0.000 0.000 0.257 236 M C 2.306 178.552 176.300 -0.089 0.000 1.071 236 M CA 1.965 57.101 55.300 -0.273 0.000 1.093 236 M CB -1.476 30.685 32.600 -0.733 0.000 1.345 236 M HN 0.501 nan 8.290 nan 0.000 0.403 237 E N -0.226 119.940 120.200 -0.057 0.000 2.085 237 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 237 E C 1.966 178.567 176.600 0.001 0.000 0.994 237 E CA 1.464 57.865 56.400 0.002 0.000 0.801 237 E CB 0.062 29.767 29.700 0.008 0.000 0.743 237 E HN 0.493 nan 8.360 nan 0.000 0.453 238 A N 0.746 123.558 122.820 -0.014 0.000 1.930 238 A HA -0.129 4.190 4.320 -0.000 0.000 0.217 238 A C 2.056 179.644 177.584 0.007 0.000 1.175 238 A CA 0.828 52.862 52.037 -0.005 0.000 0.627 238 A CB -0.344 18.646 19.000 -0.015 0.000 0.815 238 A HN 0.246 nan 8.150 nan 0.000 0.443 239 L N -1.519 119.706 121.223 0.003 0.000 2.093 239 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 239 L C 2.066 178.970 176.870 0.056 0.000 1.085 239 L CA 2.120 56.986 54.840 0.043 0.000 0.755 239 L CB -1.790 40.303 42.059 0.057 0.000 0.904 239 L HN 0.721 nan 8.230 nan 0.000 0.435 240 G N -1.665 107.162 108.800 0.045 0.000 2.184 240 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.206 240 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.206 240 G C 0.551 175.494 174.900 0.072 0.000 0.995 240 G CA 0.160 45.292 45.100 0.053 0.000 0.651 240 G HN 0.652 nan 8.290 nan 0.000 0.511 241 A N -0.367 122.504 122.820 0.085 0.000 2.406 241 A HA 0.729 5.049 4.320 -0.000 0.000 0.243 241 A C 0.328 178.025 177.584 0.187 0.000 1.082 241 A CA 0.974 53.089 52.037 0.130 0.000 0.786 241 A CB 0.715 19.796 19.000 0.135 0.000 1.029 241 A HN 0.565 nan 8.150 nan 0.000 0.495 242 K N -0.053 120.462 120.400 0.193 0.000 2.435 242 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 242 K C -0.834 175.799 176.600 0.056 0.000 0.954 242 K CA -0.465 55.911 56.287 0.149 0.000 0.820 242 K CB 1.624 34.162 32.500 0.062 0.000 1.292 242 K HN 0.587 nan 8.250 nan 0.000 0.436 243 K N 3.615 123.924 120.400 -0.152 0.000 2.268 243 K HA 0.177 4.497 4.320 -0.000 0.000 0.276 243 K C 0.767 177.224 176.600 -0.238 0.000 1.080 243 K CA -0.336 55.690 56.287 -0.435 0.000 0.910 243 K CB 0.488 32.464 32.500 -0.874 0.000 1.163 243 K HN 0.659 nan 8.250 nan 0.000 0.465 244 R N 2.977 123.382 120.500 -0.158 0.000 2.107 244 R HA -0.119 4.221 4.340 -0.000 0.000 0.223 244 R C 0.638 176.834 176.300 -0.173 0.000 1.138 244 R CA 0.870 56.903 56.100 -0.111 0.000 0.900 244 R CB -0.402 29.872 30.300 -0.042 0.000 0.814 244 R HN 0.419 nan 8.270 nan 0.000 0.437 245 L N -1.848 119.249 121.223 -0.210 0.000 2.691 245 L HA 0.372 4.712 4.340 -0.000 0.000 0.185 245 L C 0.157 176.665 176.870 -0.603 0.000 1.081 245 L CA 0.510 55.079 54.840 -0.452 0.000 0.865 245 L CB 0.174 41.901 42.059 -0.555 0.000 1.370 245 L HN 0.061 nan 8.230 nan 0.000 0.488 246 F N -1.037 118.844 119.950 -0.116 0.000 2.671 246 F HA 0.483 5.010 4.527 -0.000 0.000 0.373 246 F C -0.215 175.476 175.800 -0.182 0.000 1.122 246 F CA -1.867 56.060 58.000 -0.121 0.000 1.082 246 F CB 0.014 38.982 39.000 -0.054 0.000 1.399 246 F HN -0.105 nan 8.300 nan 0.000 0.509 247 D N -0.336 120.072 120.400 0.013 0.000 3.009 247 D HA -0.281 4.359 4.640 -0.000 0.000 0.075 247 D C -1.124 175.086 176.300 -0.150 0.000 0.972 247 D CA 1.036 54.943 54.000 -0.155 0.000 0.517 247 D CB -0.305 40.418 40.800 -0.129 0.000 0.736 247 D HN 0.315 nan 8.370 nan 0.000 0.261 248 Y N -0.526 119.688 120.300 -0.143 0.000 2.304 248 Y HA 0.379 4.929 4.550 -0.000 0.000 0.327 248 Y C 1.188 177.076 175.900 -0.020 0.000 1.209 248 Y CA -0.508 57.555 58.100 -0.062 0.000 1.299 248 Y CB 1.093 39.520 38.460 -0.054 0.000 1.249 248 Y HN 0.278 nan 8.280 nan 0.000 0.519 249 V N 0.963 120.965 119.914 0.147 0.000 3.102 249 V HA 0.902 5.022 4.120 -0.000 0.000 0.312 249 V C -1.222 174.937 176.094 0.107 0.000 1.135 249 V CA -0.942 61.424 62.300 0.110 0.000 1.022 249 V CB 1.593 33.456 31.823 0.066 0.000 1.056 249 V HN 0.597 nan 8.190 nan 0.000 0.436 250 V N 0.671 120.637 119.914 0.085 0.000 3.160 250 V HA 0.596 4.715 4.120 -0.000 0.000 0.310 250 V C -0.393 175.729 176.094 0.047 0.000 1.181 250 V CA -1.031 61.312 62.300 0.071 0.000 1.047 250 V CB 2.484 34.351 31.823 0.074 0.000 1.068 250 V HN 1.058 nan 8.190 nan 0.000 0.441 251 K N 2.103 122.527 120.400 0.040 0.000 2.379 251 K HA 0.190 4.510 4.320 -0.000 0.000 0.284 251 K C 0.971 177.583 176.600 0.020 0.000 1.044 251 K CA -0.040 56.265 56.287 0.030 0.000 0.974 251 K CB 0.571 33.091 32.500 0.033 0.000 0.962 251 K HN 0.822 nan 8.250 nan 0.000 0.474 252 c N 2.532 121.134 118.600 0.003 0.000 2.391 252 c HA -0.186 4.384 4.570 -0.000 0.000 0.276 252 c C 2.393 176.477 174.090 -0.010 0.000 1.217 252 c CA 1.394 57.699 56.329 -0.039 0.000 1.766 252 c CB -1.070 41.404 42.510 -0.060 0.000 2.046 252 c HN 0.955 nan 8.230 nan 0.000 0.475 253 N N 1.231 119.961 118.700 0.050 0.000 2.244 253 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 253 N C 1.398 176.963 175.510 0.093 0.000 1.016 253 N CA 1.444 54.560 53.050 0.109 0.000 0.866 253 N CB -0.689 37.852 38.487 0.089 0.000 0.980 253 N HN 0.651 nan 8.380 nan 0.000 0.430 254 E N 0.345 120.579 120.200 0.057 0.000 2.274 254 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 254 E C 1.893 178.517 176.600 0.041 0.000 0.996 254 E CA 0.595 57.024 56.400 0.049 0.000 0.840 254 E CB -0.336 29.389 29.700 0.042 0.000 0.772 254 E HN 0.519 nan 8.360 nan 0.000 0.491 255 G N 1.864 110.679 108.800 0.025 0.000 2.599 255 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 255 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 255 G C -0.817 174.072 174.900 -0.018 0.000 1.193 255 G CA 1.009 46.099 45.100 -0.016 0.000 0.778 255 G HN 0.326 nan 8.290 nan 0.000 0.589 256 P HA -0.037 nan 4.420 nan 0.000 0.225 256 P C 2.074 179.385 177.300 0.018 0.000 1.148 256 P CA 1.942 65.066 63.100 0.039 0.000 0.779 256 P CB -0.189 31.572 31.700 0.101 0.000 0.780 257 T N -4.020 110.551 114.554 0.028 0.000 3.067 257 T HA 0.054 4.404 4.350 -0.000 0.000 0.261 257 T C 0.804 175.526 174.700 0.036 0.000 1.110 257 T CA 0.075 62.193 62.100 0.030 0.000 1.113 257 T CB -0.865 68.023 68.868 0.034 0.000 0.917 257 T HN -0.063 nan 8.240 nan 0.000 0.499 258 L N 3.512 124.758 121.223 0.038 0.000 2.490 258 L HA 0.244 4.584 4.340 -0.000 0.000 0.274 258 L C -1.683 175.251 176.870 0.107 0.000 1.201 258 L CA -1.740 53.151 54.840 0.085 0.000 0.869 258 L CB -0.116 42.018 42.059 0.124 0.000 1.123 258 L HN 0.168 nan 8.230 nan 0.000 0.484 259 P HA -0.018 nan 4.420 nan 0.000 0.269 259 P C -0.837 176.569 177.300 0.177 0.000 1.217 259 P CA -0.311 62.854 63.100 0.108 0.000 0.783 259 P CB 0.621 32.363 31.700 0.070 0.000 0.898 260 D N 0.666 121.143 120.400 0.128 0.000 2.357 260 D HA 0.295 4.935 4.640 -0.000 0.000 0.242 260 D C 0.319 176.681 176.300 0.103 0.000 1.153 260 D CA 0.322 54.420 54.000 0.164 0.000 0.918 260 D CB 0.485 41.344 40.800 0.098 0.000 1.181 260 D HN 0.254 nan 8.370 nan 0.000 0.435 261 I N 0.999 121.629 120.570 0.100 0.000 2.410 261 I HA 0.128 4.298 4.170 -0.000 0.000 0.286 261 I C -0.350 175.680 176.117 -0.146 0.000 1.009 261 I CA -0.487 60.736 61.300 -0.127 0.000 1.111 261 I CB 1.451 39.286 38.000 -0.276 0.000 1.262 261 I HN 0.011 nan 8.210 nan 0.000 0.443 262 S N 6.017 121.554 115.700 -0.272 0.000 2.451 262 S HA 0.612 5.082 4.470 -0.000 0.000 0.301 262 S C -0.677 173.681 174.600 -0.403 0.000 1.116 262 S CA -0.507 57.590 58.200 -0.171 0.000 1.093 262 S CB 0.838 63.989 63.200 -0.082 0.000 1.017 262 S HN 0.255 nan 8.310 nan 0.000 0.482 263 F N 2.398 122.360 119.950 0.021 0.000 2.388 263 F HA 0.247 4.774 4.527 -0.000 0.000 0.358 263 F C 0.795 176.619 175.800 0.039 0.000 1.122 263 F CA -0.748 57.221 58.000 -0.053 0.000 1.056 263 F CB 0.678 39.625 39.000 -0.089 0.000 1.155 263 F HN 0.599 nan 8.300 nan 0.000 0.461 264 H N 5.907 124.991 119.070 0.022 0.000 3.067 264 H HA 0.373 4.929 4.556 -0.000 0.000 0.265 264 H C -1.022 174.345 175.328 0.064 0.000 1.234 264 H CA 0.005 56.076 56.048 0.039 0.000 1.452 264 H CB -0.017 29.727 29.762 -0.031 0.000 1.527 264 H HN 0.577 nan 8.280 nan 0.000 0.486 265 L N 3.174 124.568 121.223 0.285 0.000 2.333 265 L HA 0.296 4.636 4.340 -0.000 0.000 0.280 265 L C 1.004 178.039 176.870 0.275 0.000 1.004 265 L CA -0.829 54.144 54.840 0.223 0.000 0.820 265 L CB 1.949 44.008 42.059 0.000 0.000 1.247 265 L HN 0.790 nan 8.230 nan 0.000 0.416 266 G N 2.089 111.024 108.800 0.226 0.000 2.372 266 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.297 266 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.297 266 G C 1.049 176.050 174.900 0.168 0.000 1.005 266 G CA 0.754 45.971 45.100 0.194 0.000 1.173 266 G HN 1.357 nan 8.290 nan 0.000 0.511 267 G N -0.860 108.081 108.800 0.236 0.000 2.284 267 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.268 267 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.268 267 G C 0.578 175.393 174.900 -0.142 0.000 0.980 267 G CA 1.538 46.745 45.100 0.177 0.000 0.631 267 G HN 1.069 nan 8.290 nan 0.000 0.548 268 K N 0.352 120.633 120.400 -0.198 0.000 2.208 268 K HA 0.527 4.847 4.320 -0.000 0.000 0.247 268 K C -0.575 175.760 176.600 -0.442 0.000 0.953 268 K CA -0.850 55.231 56.287 -0.344 0.000 0.837 268 K CB 1.559 33.861 32.500 -0.330 0.000 1.131 268 K HN 0.067 nan 8.250 nan 0.000 0.431 269 E N 1.878 121.787 120.200 -0.486 0.000 2.174 269 E HA 0.160 4.510 4.350 -0.000 0.000 0.282 269 E C -1.067 175.253 176.600 -0.466 0.000 0.992 269 E CA -0.342 55.843 56.400 -0.358 0.000 0.803 269 E CB 0.820 30.375 29.700 -0.241 0.000 1.090 269 E HN 0.375 nan 8.360 nan 0.000 0.396 270 Y N 1.207 121.431 120.300 -0.126 0.000 2.434 270 Y HA 0.170 4.720 4.550 -0.000 0.000 0.341 270 Y C 0.543 176.579 175.900 0.228 0.000 0.965 270 Y CA -0.386 57.579 58.100 -0.224 0.000 1.205 270 Y CB 1.157 39.227 38.460 -0.650 0.000 1.121 270 Y HN 0.122 nan 8.280 nan 0.000 0.507 271 T N 5.255 120.061 114.554 0.420 0.000 2.799 271 T HA 0.470 4.820 4.350 -0.000 0.000 0.286 271 T C -0.416 174.510 174.700 0.376 0.000 0.973 271 T CA -0.596 61.708 62.100 0.340 0.000 1.035 271 T CB 0.588 69.554 68.868 0.164 0.000 0.932 271 T HN 0.270 nan 8.240 nan 0.000 0.469 272 L N 4.014 125.449 121.223 0.353 0.000 2.341 272 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 272 L C 1.076 178.129 176.870 0.304 0.000 1.005 272 L CA -0.688 54.344 54.840 0.320 0.000 0.818 272 L CB 1.861 44.209 42.059 0.481 0.000 1.259 272 L HN 0.825 nan 8.230 nan 0.000 0.418 273 T N -1.408 113.249 114.554 0.172 0.000 2.862 273 T HA 0.188 4.538 4.350 -0.000 0.000 0.276 273 T C 1.388 176.050 174.700 -0.063 0.000 0.974 273 T CA 0.001 62.161 62.100 0.099 0.000 0.966 273 T CB 1.272 70.148 68.868 0.013 0.000 1.072 273 T HN 0.642 nan 8.240 nan 0.000 0.538 274 S N 0.543 116.094 115.700 -0.248 0.000 2.400 274 S HA -0.128 4.342 4.470 -0.000 0.000 0.232 274 S C 2.292 176.539 174.600 -0.587 0.000 1.025 274 S CA 0.799 58.539 58.200 -0.767 0.000 0.993 274 S CB -1.237 61.760 63.200 -0.338 0.000 0.808 274 S HN 1.061 nan 8.310 nan 0.000 0.478 275 A N 1.476 124.144 122.820 -0.253 0.000 2.121 275 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 275 A C 1.757 179.257 177.584 -0.141 0.000 1.154 275 A CA 1.292 53.243 52.037 -0.143 0.000 0.679 275 A CB -0.421 18.553 19.000 -0.043 0.000 0.795 275 A HN 0.500 nan 8.150 nan 0.000 0.458 276 D N -1.817 118.500 120.400 -0.140 0.000 2.305 276 D HA 0.017 4.656 4.640 -0.000 0.000 0.206 276 D C 1.006 177.316 176.300 0.018 0.000 0.974 276 D CA 1.177 55.156 54.000 -0.036 0.000 0.871 276 D CB 0.008 40.836 40.800 0.046 0.000 0.947 276 D HN 0.815 nan 8.370 nan 0.000 0.516 277 Y N -1.750 118.523 120.300 -0.046 0.000 2.563 277 Y HA 0.444 4.994 4.550 -0.000 0.000 0.250 277 Y C -0.133 175.671 175.900 -0.159 0.000 1.126 277 Y CA -0.593 57.462 58.100 -0.076 0.000 1.231 277 Y CB 0.099 38.590 38.460 0.051 0.000 1.288 277 Y HN -0.368 nan 8.280 nan 0.000 0.537 278 V N 2.497 122.209 119.914 -0.337 0.000 2.370 278 V HA 0.221 4.341 4.120 -0.000 0.000 0.279 278 V C -0.607 175.369 176.094 -0.197 0.000 1.029 278 V CA -0.668 61.497 62.300 -0.224 0.000 0.870 278 V CB 0.733 32.402 31.823 -0.256 0.000 0.984 278 V HN 0.211 nan 8.190 nan 0.000 0.451 279 F N 3.934 123.900 119.950 0.026 0.000 2.494 279 F HA 0.204 4.731 4.527 -0.000 0.000 0.351 279 F C 1.255 177.011 175.800 -0.074 0.000 1.205 279 F CA -0.068 57.937 58.000 0.008 0.000 1.125 279 F CB 0.496 39.526 39.000 0.049 0.000 1.268 279 F HN 0.456 nan 8.300 nan 0.000 0.593 280 Q N 3.847 123.649 119.800 0.003 0.000 3.027 280 Q HA 0.009 4.349 4.340 -0.000 0.000 0.260 280 Q C 1.139 177.034 176.000 -0.175 0.000 1.379 280 Q CA 0.054 55.722 55.803 -0.225 0.000 1.038 280 Q CB 0.316 28.783 28.738 -0.452 0.000 1.578 280 Q HN 0.646 nan 8.270 nan 0.000 0.571 281 E N 0.406 120.562 120.200 -0.073 0.000 2.265 281 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 281 E C 0.619 177.177 176.600 -0.071 0.000 0.996 281 E CA 0.638 57.012 56.400 -0.043 0.000 0.832 281 E CB 0.425 30.111 29.700 -0.023 0.000 0.756 281 E HN 0.542 nan 8.360 nan 0.000 0.491 282 S N -1.941 113.659 115.700 -0.168 0.000 2.636 282 S HA 0.318 4.788 4.470 -0.000 0.000 0.266 282 S C -0.734 173.675 174.600 -0.319 0.000 1.147 282 S CA -0.811 57.317 58.200 -0.121 0.000 0.815 282 S CB 0.076 63.270 63.200 -0.010 0.000 1.119 282 S HN 0.023 nan 8.310 nan 0.000 0.470 283 Y N 0.810 121.121 120.300 0.019 0.000 2.636 283 Y HA 0.481 5.031 4.550 -0.000 0.000 0.260 283 Y C 1.301 177.210 175.900 0.015 0.000 1.177 283 Y CA -0.182 57.927 58.100 0.015 0.000 1.209 283 Y CB 0.694 39.160 38.460 0.009 0.000 1.166 283 Y HN 0.723 nan 8.280 nan 0.000 0.531 284 S N 0.690 116.449 115.700 0.098 0.000 2.533 284 S HA 0.010 4.480 4.470 -0.000 0.000 0.282 284 S C 1.376 176.006 174.600 0.051 0.000 1.304 284 S CA 0.155 58.397 58.200 0.070 0.000 1.063 284 S CB 0.590 63.818 63.200 0.046 0.000 0.881 284 S HN 0.474 nan 8.310 nan 0.000 0.493 285 S N 4.310 120.040 115.700 0.050 0.000 2.607 285 S HA 0.104 4.574 4.470 -0.000 0.000 0.224 285 S C 1.051 175.669 174.600 0.030 0.000 0.969 285 S CA -0.042 58.181 58.200 0.039 0.000 0.927 285 S CB -0.118 63.105 63.200 0.038 0.000 0.772 285 S HN 0.772 nan 8.310 nan 0.000 0.533 286 K N 0.819 121.235 120.400 0.028 0.000 2.352 286 K HA 0.295 4.615 4.320 -0.000 0.000 0.194 286 K C 0.292 176.903 176.600 0.019 0.000 1.038 286 K CA 0.291 56.591 56.287 0.022 0.000 1.023 286 K CB 0.364 32.877 32.500 0.021 0.000 0.840 286 K HN 0.396 nan 8.250 nan 0.000 0.519 287 K N 0.602 121.013 120.400 0.018 0.000 2.280 287 K HA 0.437 4.757 4.320 -0.000 0.000 0.234 287 K C -0.753 175.856 176.600 0.015 0.000 1.028 287 K CA -0.990 55.306 56.287 0.014 0.000 0.882 287 K CB 1.075 33.580 32.500 0.009 0.000 1.194 287 K HN -0.240 nan 8.250 nan 0.000 0.458 288 L N 1.155 122.388 121.223 0.016 0.000 2.322 288 L HA 0.349 4.689 4.340 -0.000 0.000 0.281 288 L C -0.884 176.003 176.870 0.027 0.000 1.014 288 L CA -0.668 54.186 54.840 0.024 0.000 0.815 288 L CB 1.297 43.373 42.059 0.029 0.000 1.247 288 L HN 0.703 nan 8.230 nan 0.000 0.421 289 c N 2.005 120.625 118.600 0.032 0.000 2.303 289 c HA 0.610 5.180 4.570 -0.000 0.000 0.326 289 c C 0.892 175.042 174.090 0.099 0.000 1.285 289 c CA -0.437 55.920 56.329 0.048 0.000 1.675 289 c CB 1.258 43.769 42.510 0.002 0.000 2.289 289 c HN 0.844 nan 8.230 nan 0.000 0.512 290 T N 4.310 118.959 114.554 0.157 0.000 2.868 290 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 290 T C -0.060 174.817 174.700 0.293 0.000 1.028 290 T CA -0.089 62.142 62.100 0.218 0.000 1.059 290 T CB 0.385 69.402 68.868 0.248 0.000 0.991 290 T HN 0.394 nan 8.240 nan 0.000 0.531 291 L N 1.237 122.607 121.223 0.245 0.000 2.334 291 L HA 0.573 4.913 4.340 -0.000 0.000 0.272 291 L C 0.891 177.886 176.870 0.208 0.000 1.020 291 L CA -1.062 53.899 54.840 0.201 0.000 0.812 291 L CB 1.360 43.545 42.059 0.211 0.000 1.264 291 L HN 0.723 nan 8.230 nan 0.000 0.439 292 A N 3.635 126.483 122.820 0.048 0.000 2.412 292 A HA 0.413 4.733 4.320 -0.000 0.000 0.253 292 A C 0.272 178.059 177.584 0.339 0.000 1.334 292 A CA 0.082 52.222 52.037 0.173 0.000 0.929 292 A CB -0.717 18.201 19.000 -0.136 0.000 0.983 292 A HN 0.528 nan 8.150 nan 0.000 0.508 293 I N 0.813 121.545 120.570 0.269 0.000 2.448 293 I HA 0.318 4.488 4.170 -0.000 0.000 0.281 293 I C -0.832 175.418 176.117 0.221 0.000 1.027 293 I CA -0.601 60.856 61.300 0.261 0.000 1.111 293 I CB 1.216 39.302 38.000 0.143 0.000 1.236 293 I HN 0.212 nan 8.210 nan 0.000 0.452 294 H N 3.624 122.705 119.070 0.019 0.000 2.616 294 H HA 0.700 5.256 4.556 -0.000 0.000 0.353 294 H C -0.061 175.301 175.328 0.057 0.000 1.170 294 H CA -0.648 55.410 56.048 0.017 0.000 1.212 294 H CB 1.835 31.589 29.762 -0.013 0.000 1.653 294 H HN 0.627 nan 8.280 nan 0.000 0.537 295 A N 2.019 124.935 122.820 0.160 0.000 2.331 295 A HA 0.561 4.881 4.320 -0.000 0.000 0.283 295 A C -0.378 177.258 177.584 0.088 0.000 1.142 295 A CA -0.432 51.643 52.037 0.064 0.000 0.812 295 A CB -0.063 18.980 19.000 0.071 0.000 1.074 295 A HN 0.722 nan 8.150 nan 0.000 0.497 296 M N 3.050 122.664 119.600 0.023 0.000 2.221 296 M HA 0.256 4.736 4.480 -0.000 0.000 0.259 296 M C -1.975 174.315 176.300 -0.016 0.000 1.001 296 M CA -0.309 55.013 55.300 0.037 0.000 1.009 296 M CB 1.566 34.218 32.600 0.087 0.000 1.939 296 M HN 0.582 nan 8.290 nan 0.000 0.477 297 D N 6.646 127.036 120.400 -0.016 0.000 2.453 297 D HA 0.296 4.936 4.640 -0.000 0.000 0.223 297 D C -0.161 176.132 176.300 -0.011 0.000 1.183 297 D CA 0.213 54.195 54.000 -0.029 0.000 0.933 297 D CB 0.583 41.367 40.800 -0.027 0.000 1.038 297 D HN 0.633 nan 8.370 nan 0.000 0.513 298 I N 4.820 125.389 120.570 -0.002 0.000 2.436 298 I HA 0.085 4.255 4.170 -0.000 0.000 0.289 298 I C -1.783 174.343 176.117 0.016 0.000 1.083 298 I CA -1.528 59.784 61.300 0.020 0.000 1.372 298 I CB 0.588 38.613 38.000 0.042 0.000 1.408 298 I HN -0.035 nan 8.210 nan 0.000 0.516 299 P HA 0.257 nan 4.420 nan 0.000 0.275 299 P C -2.537 174.777 177.300 0.024 0.000 1.227 299 P CA -1.505 61.603 63.100 0.014 0.000 0.781 299 P CB 0.154 31.860 31.700 0.009 0.000 0.906 300 P HA -0.062 nan 4.420 nan 0.000 0.271 300 P C -1.326 175.990 177.300 0.028 0.000 1.212 300 P CA -0.248 62.866 63.100 0.023 0.000 0.788 300 P CB -0.660 31.050 31.700 0.016 0.000 0.865 301 P HA -0.057 nan 4.420 nan 0.000 0.230 301 P C 0.966 178.281 177.300 0.025 0.000 1.168 301 P CA 1.158 64.270 63.100 0.021 0.000 0.793 301 P CB -0.139 31.569 31.700 0.014 0.000 0.851 302 T N -0.445 114.131 114.554 0.037 0.000 2.720 302 T HA -0.027 4.323 4.350 -0.000 0.000 0.268 302 T C 1.325 176.055 174.700 0.049 0.000 1.037 302 T CA 1.663 63.792 62.100 0.047 0.000 1.144 302 T CB -0.656 68.252 68.868 0.068 0.000 0.864 302 T HN 0.258 nan 8.240 nan 0.000 0.444 303 G N 1.444 110.270 108.800 0.043 0.000 2.820 303 G HA2 0.573 4.533 3.960 -0.000 0.000 0.291 303 G HA3 0.573 4.533 3.960 -0.000 0.000 0.291 303 G C -2.867 172.049 174.900 0.027 0.000 1.323 303 G CA -1.598 43.525 45.100 0.038 0.000 1.055 303 G HN 0.015 nan 8.290 nan 0.000 0.520 304 P HA 0.330 nan 4.420 nan 0.000 0.271 304 P C -0.659 176.666 177.300 0.041 0.000 1.218 304 P CA 0.201 63.309 63.100 0.014 0.000 0.780 304 P CB 1.318 33.015 31.700 -0.005 0.000 0.901 305 T N 0.757 115.336 114.554 0.041 0.000 2.802 305 T HA 0.287 4.637 4.350 -0.000 0.000 0.311 305 T C -1.102 173.668 174.700 0.117 0.000 1.405 305 T CA -0.305 61.865 62.100 0.116 0.000 1.016 305 T CB 0.544 69.484 68.868 0.120 0.000 1.352 305 T HN 0.290 nan 8.240 nan 0.000 0.498 306 W N 1.138 122.458 121.300 0.033 0.000 2.253 306 W HA 0.690 5.350 4.660 -0.000 0.000 0.348 306 W C 0.114 176.643 176.519 0.017 0.000 1.229 306 W CA -0.340 57.029 57.345 0.039 0.000 1.335 306 W CB 0.771 30.260 29.460 0.049 0.000 1.165 306 W HN 0.814 nan 8.180 nan 0.000 0.631 307 A N 2.505 125.487 122.820 0.271 0.000 2.357 307 A HA 0.625 4.945 4.320 -0.000 0.000 0.295 307 A C -1.441 176.191 177.584 0.079 0.000 1.121 307 A CA -0.761 51.363 52.037 0.146 0.000 0.742 307 A CB 0.455 19.535 19.000 0.133 0.000 1.181 307 A HN 0.603 nan 8.150 nan 0.000 0.454 308 L N 3.904 125.083 121.223 -0.074 0.000 2.312 308 L HA 0.472 4.812 4.340 -0.000 0.000 0.287 308 L C 1.040 177.898 176.870 -0.020 0.000 1.091 308 L CA -0.161 54.529 54.840 -0.250 0.000 0.846 308 L CB 0.713 42.278 42.059 -0.824 0.000 1.219 308 L HN 0.886 nan 8.230 nan 0.000 0.439 309 G N 1.249 110.102 108.800 0.089 0.000 2.940 309 G HA2 0.460 4.420 3.960 -0.000 0.000 0.164 309 G HA3 0.460 4.420 3.960 -0.000 0.000 0.164 309 G C 0.972 175.983 174.900 0.186 0.000 1.326 309 G CA 0.291 45.469 45.100 0.130 0.000 1.020 309 G HN 0.567 nan 8.290 nan 0.000 0.586 310 A N -0.904 122.026 122.820 0.183 0.000 1.892 310 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 310 A C 2.447 180.141 177.584 0.183 0.000 1.188 310 A CA 3.008 55.170 52.037 0.209 0.000 0.631 310 A CB -1.421 17.658 19.000 0.132 0.000 0.822 310 A HN 0.560 nan 8.150 nan 0.000 0.447 311 T N -0.972 113.700 114.554 0.196 0.000 2.665 311 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 311 T C 1.632 176.420 174.700 0.147 0.000 1.035 311 T CA 1.760 63.970 62.100 0.184 0.000 1.151 311 T CB -0.435 68.580 68.868 0.245 0.000 0.862 311 T HN 0.486 nan 8.240 nan 0.000 0.438 312 F N 1.366 121.318 119.950 0.003 0.000 2.113 312 F HA 0.080 4.607 4.527 -0.000 0.000 0.297 312 F C 2.040 177.841 175.800 0.002 0.000 1.103 312 F CA 0.886 58.847 58.000 -0.065 0.000 1.248 312 F CB -0.321 38.529 39.000 -0.250 0.000 0.999 312 F HN 0.054 nan 8.300 nan 0.000 0.475 313 I N -0.133 120.521 120.570 0.140 0.000 2.361 313 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 313 I C 2.472 178.540 176.117 -0.082 0.000 1.133 313 I CA 1.107 62.412 61.300 0.008 0.000 1.413 313 I CB -0.527 37.385 38.000 -0.147 0.000 1.073 313 I HN 0.094 nan 8.210 nan 0.000 0.424 314 R N 1.211 121.685 120.500 -0.044 0.000 2.091 314 R HA -0.231 4.109 4.340 -0.000 0.000 0.238 314 R C 2.277 178.502 176.300 -0.124 0.000 1.136 314 R CA 1.665 57.730 56.100 -0.059 0.000 0.959 314 R CB -0.087 30.216 30.300 0.005 0.000 0.856 314 R HN 0.048 nan 8.270 nan 0.000 0.437 315 K N -0.661 119.587 120.400 -0.253 0.000 2.044 315 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 315 K C -0.422 175.738 176.600 -0.732 0.000 1.049 315 K CA 1.176 57.138 56.287 -0.542 0.000 0.945 315 K CB 0.230 32.279 32.500 -0.752 0.000 0.724 315 K HN 0.008 nan 8.250 nan 0.000 0.440 316 F N 0.746 120.526 119.950 -0.283 0.000 2.403 316 F HA 0.232 4.758 4.527 -0.000 0.000 0.355 316 F C -0.504 175.361 175.800 0.108 0.000 1.119 316 F CA -1.470 56.468 58.000 -0.105 0.000 1.007 316 F CB 0.552 39.372 39.000 -0.300 0.000 1.194 316 F HN -0.114 nan 8.300 nan 0.000 0.443 317 Y N 2.843 123.283 120.300 0.233 0.000 2.810 317 Y HA 0.160 4.710 4.550 -0.000 0.000 0.332 317 Y C 0.165 176.215 175.900 0.250 0.000 1.243 317 Y CA 0.376 58.621 58.100 0.242 0.000 1.537 317 Y CB 0.370 38.998 38.460 0.280 0.000 1.265 317 Y HN 0.581 nan 8.280 nan 0.000 0.572 318 T N 7.379 121.838 114.554 -0.158 0.000 2.807 318 T HA 0.245 4.595 4.350 -0.000 0.000 0.279 318 T C -1.065 173.333 174.700 -0.504 0.000 0.993 318 T CA -0.861 61.068 62.100 -0.286 0.000 0.970 318 T CB 1.085 69.736 68.868 -0.363 0.000 0.950 318 T HN 0.653 nan 8.240 nan 0.000 0.441 319 E N 2.731 122.495 120.200 -0.725 0.000 2.165 319 E HA 0.428 4.778 4.350 -0.000 0.000 0.266 319 E C -1.331 174.650 176.600 -1.031 0.000 0.889 319 E CA -0.714 55.239 56.400 -0.745 0.000 0.756 319 E CB 0.725 29.884 29.700 -0.901 0.000 1.131 319 E HN 0.423 nan 8.360 nan 0.000 0.411 320 F N 3.061 122.403 119.950 -1.013 0.000 2.391 320 F HA 0.210 4.737 4.527 -0.000 0.000 0.359 320 F C 0.322 175.602 175.800 -0.867 0.000 1.122 320 F CA -0.748 56.441 58.000 -1.352 0.000 1.120 320 F CB 1.082 38.475 39.000 -2.678 0.000 1.142 320 F HN 0.343 nan 8.300 nan 0.000 0.483 321 D N 3.488 123.810 120.400 -0.130 0.000 2.454 321 D HA 0.226 4.866 4.640 -0.000 0.000 0.225 321 D C 1.117 177.611 176.300 0.323 0.000 1.081 321 D CA -0.268 53.763 54.000 0.053 0.000 0.864 321 D CB 0.720 41.512 40.800 -0.013 0.000 1.040 321 D HN 0.298 nan 8.370 nan 0.000 0.517 322 R N 2.835 123.554 120.500 0.366 0.000 2.073 322 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 322 R C 1.775 178.208 176.300 0.223 0.000 1.120 322 R CA 0.684 56.999 56.100 0.358 0.000 0.967 322 R CB -0.353 30.190 30.300 0.405 0.000 0.862 322 R HN 0.361 nan 8.270 nan 0.000 0.436 323 R N 1.359 121.961 120.500 0.170 0.000 2.103 323 R HA -0.114 4.226 4.340 -0.000 0.000 0.242 323 R C 0.913 177.249 176.300 0.060 0.000 1.142 323 R CA 2.192 58.350 56.100 0.096 0.000 0.960 323 R CB -0.447 29.889 30.300 0.059 0.000 0.858 323 R HN 0.355 nan 8.270 nan 0.000 0.439 324 N N -0.339 118.386 118.700 0.042 0.000 2.203 324 N HA 0.143 4.883 4.740 -0.000 0.000 0.207 324 N C -0.821 174.716 175.510 0.046 0.000 1.130 324 N CA 0.034 53.086 53.050 0.004 0.000 0.861 324 N CB 0.243 38.676 38.487 -0.089 0.000 1.005 324 N HN 0.279 nan 8.380 nan 0.000 0.507 325 N N 1.726 120.497 118.700 0.119 0.000 2.705 325 N HA -0.208 4.532 4.740 -0.000 0.000 0.255 325 N C -0.889 174.699 175.510 0.131 0.000 1.008 325 N CA 0.487 53.615 53.050 0.131 0.000 0.742 325 N CB -0.452 38.058 38.487 0.037 0.000 0.906 325 N HN 0.516 nan 8.380 nan 0.000 0.541 326 R N -0.588 120.038 120.500 0.210 0.000 2.795 326 R HA 0.736 5.076 4.340 -0.000 0.000 0.268 326 R C -1.340 175.075 176.300 0.192 0.000 1.041 326 R CA -0.865 55.340 56.100 0.176 0.000 0.927 326 R CB 1.285 31.643 30.300 0.097 0.000 1.235 326 R HN 0.010 nan 8.270 nan 0.000 0.463 327 I N 0.557 121.139 120.570 0.021 0.000 2.498 327 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 327 I C -0.184 175.578 176.117 -0.593 0.000 1.032 327 I CA -1.024 60.042 61.300 -0.391 0.000 1.073 327 I CB 2.360 40.048 38.000 -0.519 0.000 1.251 327 I HN 0.872 nan 8.210 nan 0.000 0.426 328 G N 5.273 113.521 108.800 -0.920 0.000 2.416 328 G HA2 0.743 4.703 3.960 -0.000 0.000 0.329 328 G HA3 0.743 4.703 3.960 -0.000 0.000 0.329 328 G C -1.365 172.969 174.900 -0.943 0.000 1.173 328 G CA -0.315 44.058 45.100 -1.211 0.000 0.929 328 G HN 0.377 nan 8.290 nan 0.000 0.475 329 F N 0.682 120.575 119.950 -0.095 0.000 2.520 329 F HA 0.703 5.230 4.527 -0.000 0.000 0.322 329 F C 0.407 176.339 175.800 0.221 0.000 1.103 329 F CA -0.723 57.346 58.000 0.116 0.000 0.926 329 F CB 2.913 41.889 39.000 -0.039 0.000 1.154 329 F HN 0.666 nan 8.300 nan 0.000 0.453 330 A N 3.594 126.619 122.820 0.342 0.000 2.422 330 A HA 0.537 4.857 4.320 -0.000 0.000 0.302 330 A C -1.227 176.518 177.584 0.267 0.000 1.041 330 A CA -0.757 51.288 52.037 0.013 0.000 0.708 330 A CB 1.550 20.004 19.000 -0.910 0.000 1.257 330 A HN 0.796 nan 8.150 nan 0.000 0.414 331 L N 2.714 124.092 121.223 0.258 0.000 2.700 331 L HA 0.239 4.579 4.340 -0.000 0.000 0.276 331 L C 0.763 177.698 176.870 0.109 0.000 1.200 331 L CA 0.791 55.703 54.840 0.121 0.000 0.951 331 L CB -0.220 41.868 42.059 0.049 0.000 1.226 331 L HN 0.968 nan 8.230 nan 0.000 0.489 332 A N 6.547 129.428 122.820 0.101 0.000 2.280 332 A HA 0.688 5.008 4.320 -0.000 0.000 0.268 332 A C 0.221 177.905 177.584 0.165 0.000 1.111 332 A CA 0.117 52.306 52.037 0.254 0.000 0.814 332 A CB 0.630 19.830 19.000 0.333 0.000 1.093 332 A HN 0.983 nan 8.150 nan 0.000 0.498 333 R N 0.000 120.647 120.500 0.246 0.000 2.786 333 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 333 R CA 0.000 56.190 56.100 0.150 0.000 0.921 333 R CB 0.000 30.316 30.300 0.026 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535