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 1mqg_1_B DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEcG 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.511 175.510 0.002 0.000 1.280 3 N CA 0.000 53.051 53.050 0.002 0.000 0.885 3 N CB 0.000 38.487 38.487 0.000 0.000 1.341 4 K N -0.093 120.314 120.400 0.012 0.000 2.358 4 K HA 0.373 4.694 4.320 0.001 0.000 0.197 4 K C 0.434 177.051 176.600 0.028 0.000 1.025 4 K CA 0.519 56.816 56.287 0.017 0.000 1.104 4 K CB 0.535 33.054 32.500 0.033 0.000 0.855 4 K HN 0.701 nan 8.250 nan 0.000 0.531 5 T N 2.007 116.580 114.554 0.031 0.000 2.888 5 T HA 0.141 4.492 4.350 0.001 0.000 0.301 5 T C 0.230 174.942 174.700 0.020 0.000 1.001 5 T CA -0.066 62.067 62.100 0.054 0.000 1.147 5 T CB 0.916 69.810 68.868 0.043 0.000 0.931 5 T HN -0.035 nan 8.240 nan 0.000 0.541 6 V N 5.278 125.208 119.914 0.026 0.000 2.427 6 V HA 0.111 4.231 4.120 0.001 0.000 0.268 6 V C 0.481 176.578 176.094 0.004 0.000 1.046 6 V CA -0.568 61.671 62.300 -0.101 0.000 0.970 6 V CB 0.882 32.433 31.823 -0.453 0.000 1.001 6 V HN 0.678 nan 8.190 nan 0.000 0.476 7 V N 6.811 126.707 119.914 -0.029 0.000 2.439 7 V HA 0.135 4.256 4.120 0.001 0.000 0.271 7 V C 0.252 176.339 176.094 -0.013 0.000 1.040 7 V CA -0.115 62.186 62.300 0.002 0.000 1.002 7 V CB 1.242 33.055 31.823 -0.016 0.000 1.000 7 V HN 0.604 nan 8.190 nan 0.000 0.477 8 V N 4.714 124.650 119.914 0.036 0.000 2.350 8 V HA 0.290 4.410 4.120 0.001 0.000 0.276 8 V C 0.488 176.566 176.094 -0.027 0.000 1.028 8 V CA -0.198 62.105 62.300 0.005 0.000 0.860 8 V CB 1.605 33.464 31.823 0.061 0.000 0.990 8 V HN 0.923 nan 8.190 nan 0.000 0.453 9 T N 4.052 118.570 114.554 -0.059 0.000 2.806 9 T HA 0.568 4.919 4.350 0.001 0.000 0.290 9 T C -0.131 174.508 174.700 -0.101 0.000 0.966 9 T CA 0.139 62.193 62.100 -0.076 0.000 1.060 9 T CB 1.180 70.004 68.868 -0.074 0.000 0.927 9 T HN 0.906 nan 8.240 nan 0.000 0.485 10 T N 3.697 118.170 114.554 -0.135 0.000 2.654 10 T HA 0.711 5.061 4.350 0.001 0.000 0.289 10 T C -1.652 172.923 174.700 -0.209 0.000 1.062 10 T CA -0.708 61.292 62.100 -0.165 0.000 1.041 10 T CB 1.133 69.900 68.868 -0.169 0.000 1.417 10 T HN 0.674 nan 8.240 nan 0.000 0.510 11 I N 1.423 121.854 120.570 -0.231 0.000 2.722 11 I HA 0.488 4.659 4.170 0.001 0.000 0.295 11 I C -1.113 174.893 176.117 -0.184 0.000 1.161 11 I CA -1.196 59.952 61.300 -0.253 0.000 1.032 11 I CB 1.755 39.499 38.000 -0.427 0.000 1.244 11 I HN 0.572 nan 8.210 nan 0.000 0.421 12 L N 6.272 127.407 121.223 -0.148 0.000 2.536 12 L HA 0.226 4.566 4.340 0.001 0.000 0.282 12 L C -0.569 176.281 176.870 -0.034 0.000 1.147 12 L CA 0.440 55.226 54.840 -0.090 0.000 0.936 12 L CB -0.240 41.781 42.059 -0.064 0.000 1.279 12 L HN 0.493 nan 8.230 nan 0.000 0.461 13 E N 2.002 122.205 120.200 0.004 0.000 2.281 13 E HA 0.264 4.614 4.350 0.001 0.000 0.266 13 E C -0.976 175.652 176.600 0.047 0.000 0.893 13 E CA -0.397 56.054 56.400 0.084 0.000 0.798 13 E CB 1.493 31.303 29.700 0.183 0.000 1.245 13 E HN 0.316 nan 8.360 nan 0.000 0.410 14 S N 5.744 121.399 115.700 -0.075 0.000 2.549 14 S HA 0.204 4.675 4.470 0.001 0.000 0.283 14 S C -1.825 172.280 174.600 -0.825 0.000 1.320 14 S CA -0.692 57.304 58.200 -0.340 0.000 1.058 14 S CB 0.852 63.948 63.200 -0.174 0.000 0.882 14 S HN 0.527 nan 8.310 nan 0.000 0.498 15 P HA 0.176 nan 4.420 nan 0.000 0.263 15 P C -0.002 176.810 177.300 -0.814 0.000 1.448 15 P CA -0.041 62.434 63.100 -1.043 0.000 0.983 15 P CB 0.037 30.992 31.700 -1.241 0.000 1.481 16 Y N 0.446 120.511 120.300 -0.391 0.000 2.109 16 Y HA -0.052 4.498 4.550 0.001 0.000 0.285 16 Y C 1.509 177.245 175.900 -0.273 0.000 1.131 16 Y CA 1.194 59.163 58.100 -0.220 0.000 1.121 16 Y CB -0.684 37.714 38.460 -0.103 0.000 0.987 16 Y HN -0.250 nan 8.280 nan 0.000 0.495 17 V N 1.410 121.283 119.914 -0.067 0.000 2.524 17 V HA 0.364 4.484 4.120 0.001 0.000 0.297 17 V C -0.579 175.458 176.094 -0.095 0.000 1.035 17 V CA -0.807 61.421 62.300 -0.120 0.000 0.867 17 V CB 1.473 33.208 31.823 -0.146 0.000 1.004 17 V HN 0.126 nan 8.190 nan 0.000 0.426 18 M N 4.584 124.147 119.600 -0.062 0.000 2.619 18 M HA 0.653 5.133 4.480 0.001 0.000 0.297 18 M C -0.912 175.446 176.300 0.096 0.000 1.229 18 M CA -0.787 54.513 55.300 -0.001 0.000 0.860 18 M CB 2.481 35.064 32.600 -0.028 0.000 1.741 18 M HN 0.319 nan 8.290 nan 0.000 0.462 19 M N 1.975 121.615 119.600 0.067 0.000 2.162 19 M HA 0.313 4.793 4.480 0.001 0.000 0.356 19 M C -0.273 176.072 176.300 0.074 0.000 1.303 19 M CA 0.062 55.375 55.300 0.022 0.000 1.116 19 M CB 0.148 32.622 32.600 -0.211 0.000 1.632 19 M HN 0.541 nan 8.290 nan 0.000 0.469 20 K N 2.060 122.523 120.400 0.105 0.000 2.319 20 K HA 0.115 4.435 4.320 0.001 0.000 0.265 20 K C 1.460 178.164 176.600 0.172 0.000 1.000 20 K CA 0.236 56.601 56.287 0.130 0.000 0.943 20 K CB 0.431 32.993 32.500 0.103 0.000 0.950 20 K HN 0.703 nan 8.250 nan 0.000 0.485 21 K N 2.324 122.801 120.400 0.129 0.000 2.059 21 K HA -0.192 4.129 4.320 0.001 0.000 0.212 21 K C 1.113 177.754 176.600 0.069 0.000 1.050 21 K CA 2.308 58.661 56.287 0.111 0.000 0.927 21 K CB -0.998 nan 32.500 nan 0.000 0.714 21 K HN 0.883 nan 8.250 nan 0.000 0.447 22 N N 0.728 119.443 118.700 0.026 0.000 2.455 22 N HA 0.008 4.748 4.740 0.001 0.000 0.258 22 N C 0.898 176.349 175.510 -0.098 0.000 1.158 22 N CA 0.554 53.569 53.050 -0.058 0.000 0.893 22 N CB -0.504 37.962 38.487 -0.035 0.000 1.173 22 N HN 0.793 nan 8.380 nan 0.000 0.503 23 H N -0.205 118.845 119.070 -0.033 0.000 2.457 23 H HA -0.019 4.538 4.556 0.001 0.000 0.297 23 H C 1.129 176.414 175.328 -0.073 0.000 1.092 23 H CA 1.483 57.487 56.048 -0.073 0.000 1.309 23 H CB -0.091 29.619 29.762 -0.085 0.000 1.382 23 H HN 0.335 nan 8.280 nan 0.000 0.535 24 E N 0.053 119.852 120.200 -0.668 0.000 2.150 24 E HA -0.115 4.235 4.350 0.001 0.000 0.193 24 E C 2.213 178.715 176.600 -0.163 0.000 0.985 24 E CA 1.335 57.515 56.400 -0.367 0.000 0.814 24 E CB -0.062 29.412 29.700 -0.377 0.000 0.752 24 E HN 0.822 nan 8.360 nan 0.000 0.466 25 M N 0.443 119.957 119.600 -0.143 0.000 2.494 25 M HA 0.288 4.769 4.480 0.001 0.000 0.232 25 M C 0.782 177.046 176.300 -0.060 0.000 1.137 25 M CA 0.740 55.990 55.300 -0.083 0.000 1.012 25 M CB -0.641 31.917 32.600 -0.070 0.000 1.567 25 M HN -0.090 nan 8.290 nan 0.000 0.486 26 L N -0.082 121.103 121.223 -0.063 0.000 2.260 26 L HA 0.836 5.177 4.340 0.001 0.000 0.265 26 L C 0.178 177.013 176.870 -0.059 0.000 1.015 26 L CA -1.123 53.686 54.840 -0.052 0.000 0.826 26 L CB 1.919 43.948 42.059 -0.050 0.000 1.373 26 L HN 0.631 nan 8.230 nan 0.000 0.450 27 E N -1.030 119.132 120.200 -0.064 0.000 2.454 27 E HA 0.599 4.949 4.350 0.001 0.000 0.279 27 E C -0.155 176.402 176.600 -0.072 0.000 1.029 27 E CA -0.516 55.845 56.400 -0.064 0.000 0.831 27 E CB 1.581 31.257 29.700 -0.039 0.000 1.405 27 E HN 0.706 nan 8.360 nan 0.000 0.463 28 G N 1.606 110.374 108.800 -0.053 0.000 2.574 28 G HA2 -0.377 3.583 3.960 0.001 0.000 0.282 28 G HA3 -0.377 3.583 3.960 0.001 0.000 0.282 28 G C 0.395 175.284 174.900 -0.020 0.000 1.257 28 G CA 0.510 45.595 45.100 -0.026 0.000 0.956 28 G HN 0.643 nan 8.290 nan 0.000 0.560 29 N N 1.009 119.720 118.700 0.018 0.000 2.381 29 N HA -0.013 4.727 4.740 0.001 0.000 0.182 29 N C 2.095 177.644 175.510 0.066 0.000 1.025 29 N CA 1.401 54.522 53.050 0.117 0.000 0.888 29 N CB -0.287 38.224 38.487 0.039 0.000 0.965 29 N HN 0.606 nan 8.380 nan 0.000 0.438 30 E N 0.512 120.701 120.200 -0.020 0.000 2.409 30 E HA -0.031 4.319 4.350 0.001 0.000 0.198 30 E C 1.872 178.423 176.600 -0.082 0.000 1.024 30 E CA 0.369 56.755 56.400 -0.024 0.000 0.861 30 E CB -0.273 29.412 29.700 -0.026 0.000 0.788 30 E HN 0.528 nan 8.360 nan 0.000 0.521 31 R N -0.846 119.502 120.500 -0.252 0.000 2.189 31 R HA 0.014 4.355 4.340 0.001 0.000 0.218 31 R C 0.159 176.220 176.300 -0.397 0.000 1.074 31 R CA 0.721 56.588 56.100 -0.389 0.000 0.991 31 R CB -0.020 29.866 30.300 -0.689 0.000 0.883 31 R HN 0.362 nan 8.270 nan 0.000 0.457 32 Y N 0.549 120.872 120.300 0.038 0.000 2.496 32 Y HA 0.322 4.873 4.550 0.001 0.000 0.331 32 Y C 0.162 176.079 175.900 0.027 0.000 1.140 32 Y CA -1.493 56.617 58.100 0.015 0.000 1.166 32 Y CB 1.100 39.557 38.460 -0.004 0.000 1.249 32 Y HN 0.006 nan 8.280 nan 0.000 0.479 33 E N -0.114 120.182 120.200 0.161 0.000 2.413 33 E HA 0.813 5.164 4.350 0.001 0.000 0.277 33 E C -0.773 175.679 176.600 -0.246 0.000 0.958 33 E CA -1.175 55.270 56.400 0.076 0.000 0.779 33 E CB 2.514 32.344 29.700 0.217 0.000 1.278 33 E HN 0.935 nan 8.360 nan 0.000 0.456 34 G N 0.177 108.545 108.800 -0.721 0.000 2.359 34 G HA2 -0.104 3.856 3.960 0.001 0.000 0.314 34 G HA3 -0.104 3.856 3.960 0.001 0.000 0.314 34 G C -0.628 173.457 174.900 -1.358 0.000 1.364 34 G CA -0.325 43.843 45.100 -1.553 0.000 0.978 34 G HN 0.623 nan 8.290 nan 0.000 0.615 35 Y N -0.092 119.314 120.300 -1.490 0.000 2.114 35 Y HA -0.141 4.409 4.550 0.001 0.000 0.282 35 Y C 2.926 178.715 175.900 -0.186 0.000 1.165 35 Y CA 3.110 60.857 58.100 -0.587 0.000 1.148 35 Y CB -0.395 38.025 38.460 -0.067 0.000 0.972 35 Y HN 0.543 nan 8.280 nan 0.000 0.504 36 C N -1.040 118.321 119.300 0.101 0.000 2.448 36 C HA -0.043 4.418 4.460 0.001 0.000 0.280 36 C C 2.759 177.691 174.990 -0.096 0.000 1.398 36 C CA 0.763 59.793 59.018 0.020 0.000 1.774 36 C CB -1.109 26.681 27.740 0.084 0.000 1.888 36 C HN 0.506 nan 8.230 nan 0.000 0.519 37 V N 1.058 120.910 119.914 -0.102 0.000 2.379 37 V HA -0.160 3.960 4.120 0.001 0.000 0.245 37 V C 2.083 178.175 176.094 -0.003 0.000 1.044 37 V CA 2.106 64.395 62.300 -0.019 0.000 1.036 37 V CB -0.587 31.248 31.823 0.020 0.000 0.664 37 V HN 0.432 nan 8.190 nan 0.000 0.453 38 D N -0.043 120.339 120.400 -0.031 0.000 2.117 38 D HA -0.133 4.507 4.640 0.001 0.000 0.198 38 D C 1.922 178.161 176.300 -0.101 0.000 0.982 38 D CA 1.027 55.031 54.000 0.007 0.000 0.828 38 D CB -0.322 40.543 40.800 0.109 0.000 0.967 38 D HN 0.315 nan 8.370 nan 0.000 0.464 39 L N 0.843 121.926 121.223 -0.234 0.000 2.083 39 L HA -0.051 4.290 4.340 0.001 0.000 0.209 39 L C 2.044 178.781 176.870 -0.222 0.000 1.083 39 L CA 1.616 56.285 54.840 -0.284 0.000 0.752 39 L CB -0.816 40.981 42.059 -0.436 0.000 0.899 39 L HN -0.024 nan 8.230 nan 0.000 0.433 40 A N -0.437 122.254 122.820 -0.214 0.000 1.902 40 A HA -0.125 4.196 4.320 0.001 0.000 0.217 40 A C 2.473 179.830 177.584 -0.378 0.000 1.181 40 A CA 1.896 53.743 52.037 -0.317 0.000 0.623 40 A CB -1.183 17.637 19.000 -0.301 0.000 0.818 40 A HN 0.572 nan 8.150 nan 0.000 0.443 41 A N -0.572 122.168 122.820 -0.132 0.000 1.902 41 A HA -0.163 4.158 4.320 0.001 0.000 0.217 41 A C 1.982 179.520 177.584 -0.076 0.000 1.181 41 A CA 1.727 53.764 52.037 -0.001 0.000 0.623 41 A CB -0.436 18.619 19.000 0.093 0.000 0.818 41 A HN 0.464 nan 8.150 nan 0.000 0.443 42 E N -0.192 119.969 120.200 -0.066 0.000 2.106 42 E HA -0.126 4.224 4.350 0.001 0.000 0.192 42 E C 2.053 178.668 176.600 0.025 0.000 0.984 42 E CA 0.811 57.214 56.400 0.006 0.000 0.806 42 E CB -0.288 29.422 29.700 0.018 0.000 0.750 42 E HN 0.555 nan 8.360 nan 0.000 0.458 43 I N 1.013 121.522 120.570 -0.102 0.000 2.202 43 I HA -0.186 3.984 4.170 0.001 0.000 0.242 43 I C 2.467 178.397 176.117 -0.311 0.000 1.091 43 I CA 0.986 62.222 61.300 -0.106 0.000 1.368 43 I CB -1.501 36.451 38.000 -0.081 0.000 1.058 43 I HN -0.063 nan 8.210 nan 0.000 0.410 44 A N 1.229 123.674 122.820 -0.625 0.000 1.892 44 A HA -0.300 4.020 4.320 0.001 0.000 0.218 44 A C 2.663 179.848 177.584 -0.665 0.000 1.188 44 A CA 3.159 54.446 52.037 -1.251 0.000 0.631 44 A CB -1.022 17.509 19.000 -0.783 0.000 0.822 44 A HN 0.439 nan 8.150 nan 0.000 0.447 45 K N -0.912 119.291 120.400 -0.327 0.000 2.009 45 K HA -0.213 4.108 4.320 0.001 0.000 0.210 45 K C 1.966 178.413 176.600 -0.255 0.000 1.049 45 K CA 1.816 57.957 56.287 -0.244 0.000 0.929 45 K CB -1.357 31.017 32.500 -0.211 0.000 0.714 45 K HN 0.787 nan 8.250 nan 0.000 0.440 46 H N -0.968 118.005 119.070 -0.161 0.000 2.456 46 H HA -0.015 4.542 4.556 0.001 0.000 0.296 46 H C 1.812 177.093 175.328 -0.078 0.000 1.079 46 H CA 1.592 57.582 56.048 -0.097 0.000 1.322 46 H CB -0.095 29.624 29.762 -0.071 0.000 1.388 46 H HN 0.550 nan 8.280 nan 0.000 0.538 47 C N -0.225 119.057 119.300 -0.029 0.000 2.906 47 C HA 0.312 4.773 4.460 0.001 0.000 0.274 47 C C 1.311 176.333 174.990 0.054 0.000 1.257 47 C CA 0.299 59.354 59.018 0.063 0.000 1.695 47 C CB -0.443 27.445 27.740 0.246 0.000 1.958 47 C HN 0.721 nan 8.230 nan 0.000 0.619 48 G N 2.430 111.172 108.800 -0.097 0.000 2.374 48 G HA2 -0.192 3.768 3.960 0.001 0.000 0.289 48 G HA3 -0.192 3.768 3.960 0.001 0.000 0.289 48 G C -0.528 174.428 174.900 0.094 0.000 1.004 48 G CA 0.650 45.727 45.100 -0.037 0.000 1.292 48 G HN 0.924 nan 8.290 nan 0.000 0.502 49 F N -2.235 117.749 119.950 0.058 0.000 2.654 49 F HA 0.912 5.440 4.527 0.001 0.000 0.308 49 F C -0.330 175.554 175.800 0.140 0.000 1.108 49 F CA -1.673 56.371 58.000 0.075 0.000 0.957 49 F CB 0.489 39.524 39.000 0.059 0.000 1.309 49 F HN 0.514 nan 8.300 nan 0.000 0.446 50 K N 1.278 121.949 120.400 0.452 0.000 2.118 50 K HA 0.775 5.095 4.320 0.001 0.000 0.264 50 K C -1.613 175.294 176.600 0.512 0.000 1.000 50 K CA 0.157 56.642 56.287 0.330 0.000 0.929 50 K CB 0.754 33.339 32.500 0.141 0.000 1.021 50 K HN 1.325 nan 8.250 nan 0.000 0.463 51 Y N -2.033 118.401 120.300 0.222 0.000 2.609 51 Y HA 0.670 5.220 4.550 0.001 0.000 0.336 51 Y C -0.674 175.291 175.900 0.107 0.000 1.129 51 Y CA -1.523 56.688 58.100 0.185 0.000 1.040 51 Y CB 1.685 40.332 38.460 0.311 0.000 1.310 51 Y HN 0.613 nan 8.280 nan 0.000 0.460 52 K N 3.111 123.609 120.400 0.163 0.000 2.463 52 K HA 0.570 4.891 4.320 0.001 0.000 0.255 52 K C -1.831 174.868 176.600 0.165 0.000 0.942 52 K CA -0.604 55.728 56.287 0.075 0.000 0.814 52 K CB 1.240 33.767 32.500 0.045 0.000 1.122 52 K HN 0.898 nan 8.250 nan 0.000 0.425 53 L N 3.846 125.179 121.223 0.183 0.000 2.367 53 L HA 0.286 4.627 4.340 0.001 0.000 0.275 53 L C 0.174 177.074 176.870 0.050 0.000 1.129 53 L CA -0.159 54.758 54.840 0.129 0.000 0.839 53 L CB 1.111 43.246 42.059 0.127 0.000 1.133 53 L HN 0.770 nan 8.230 nan 0.000 0.453 54 T N 1.001 115.537 114.554 -0.030 0.000 2.928 54 T HA 0.503 4.853 4.350 0.001 0.000 0.296 54 T C -0.383 174.248 174.700 -0.114 0.000 1.000 54 T CA -0.853 61.224 62.100 -0.039 0.000 0.989 54 T CB 1.411 70.275 68.868 -0.006 0.000 1.005 54 T HN 0.141 nan 8.240 nan 0.000 0.442 55 I N 3.720 124.211 120.570 -0.131 0.000 2.471 55 I HA 0.144 4.314 4.170 0.001 0.000 0.286 55 I C 1.179 177.239 176.117 -0.095 0.000 1.079 55 I CA -0.815 60.394 61.300 -0.151 0.000 1.398 55 I CB 0.959 38.878 38.000 -0.135 0.000 1.403 55 I HN 0.675 nan 8.210 nan 0.000 0.530 56 V N 8.096 127.943 119.914 -0.111 0.000 2.584 56 V HA 0.005 4.126 4.120 0.001 0.000 0.303 56 V C 1.660 177.720 176.094 -0.057 0.000 1.035 56 V CA 0.936 63.186 62.300 -0.082 0.000 1.172 56 V CB 0.879 32.636 31.823 -0.110 0.000 0.896 56 V HN 1.040 nan 8.190 nan 0.000 0.486 57 G N 5.191 113.973 108.800 -0.030 0.000 2.476 57 G HA2 -0.278 3.682 3.960 0.001 0.000 0.218 57 G HA3 -0.278 3.682 3.960 0.001 0.000 0.218 57 G C 0.899 175.792 174.900 -0.013 0.000 1.164 57 G CA 0.987 46.078 45.100 -0.015 0.000 0.768 57 G HN 1.023 nan 8.290 nan 0.000 0.560 58 D N -0.378 120.017 120.400 -0.008 0.000 2.340 58 D HA 0.213 4.853 4.640 0.001 0.000 0.220 58 D C 1.725 178.019 176.300 -0.010 0.000 1.039 58 D CA 0.548 54.548 54.000 -0.000 0.000 0.866 58 D CB -0.735 40.076 40.800 0.017 0.000 0.913 58 D HN 0.536 nan 8.370 nan 0.000 0.523 59 G N 0.395 109.171 108.800 -0.041 0.000 2.212 59 G HA2 -0.357 3.603 3.960 0.001 0.000 0.267 59 G HA3 -0.357 3.603 3.960 0.001 0.000 0.267 59 G C 0.107 174.958 174.900 -0.081 0.000 1.002 59 G CA 0.694 45.752 45.100 -0.071 0.000 0.729 59 G HN 0.506 nan 8.290 nan 0.000 0.517 60 K N -1.682 118.686 120.400 -0.053 0.000 2.139 60 K HA 0.615 4.936 4.320 0.001 0.000 0.243 60 K C 0.672 177.236 176.600 -0.060 0.000 0.983 60 K CA -0.994 55.300 56.287 0.011 0.000 0.890 60 K CB 1.019 33.569 32.500 0.084 0.000 1.090 60 K HN 0.025 nan 8.250 nan 0.000 0.445 61 Y N 0.177 120.510 120.300 0.055 0.000 2.177 61 Y HA 0.133 4.684 4.550 0.001 0.000 0.291 61 Y C 1.117 177.076 175.900 0.097 0.000 1.117 61 Y CA 0.853 58.985 58.100 0.053 0.000 1.114 61 Y CB 0.572 39.061 38.460 0.047 0.000 1.017 61 Y HN 0.764 nan 8.280 nan 0.000 0.505 62 G N -0.551 108.442 108.800 0.322 0.000 1.853 62 G HA2 0.502 4.462 3.960 0.001 0.000 0.225 62 G HA3 0.502 4.462 3.960 0.001 0.000 0.225 62 G C -1.661 173.494 174.900 0.425 0.000 1.960 62 G CA -0.256 45.057 45.100 0.355 0.000 0.909 62 G HN 0.383 nan 8.290 nan 0.000 0.599 63 A N 2.397 125.412 122.820 0.325 0.000 2.469 63 A HA 0.978 5.298 4.320 0.001 0.000 0.299 63 A C -0.211 177.225 177.584 -0.247 0.000 1.098 63 A CA -0.934 51.151 52.037 0.080 0.000 0.737 63 A CB 1.939 20.956 19.000 0.029 0.000 1.312 63 A HN 0.974 nan 8.150 nan 0.000 0.414 64 R N 1.075 121.164 120.500 -0.686 0.000 2.494 64 R HA 0.392 4.732 4.340 0.001 0.000 0.305 64 R C -1.386 174.635 176.300 -0.465 0.000 0.959 64 R CA -0.430 55.077 56.100 -0.988 0.000 0.864 64 R CB 1.189 30.468 30.300 -1.701 0.000 1.159 64 R HN 0.841 nan 8.270 nan 0.000 0.446 65 D N 2.983 123.192 120.400 -0.318 0.000 2.390 65 D HA 0.116 4.756 4.640 0.001 0.000 0.249 65 D C 1.003 177.202 176.300 -0.168 0.000 1.144 65 D CA 0.356 54.248 54.000 -0.179 0.000 0.880 65 D CB 1.519 42.252 40.800 -0.112 0.000 1.182 65 D HN 0.603 nan 8.370 nan 0.000 0.451 66 A N 3.903 126.650 122.820 -0.122 0.000 2.019 66 A HA -0.158 4.162 4.320 0.001 0.000 0.219 66 A C 1.609 179.154 177.584 -0.066 0.000 1.164 66 A CA 1.306 53.288 52.037 -0.093 0.000 0.644 66 A CB -0.205 18.756 19.000 -0.064 0.000 0.805 66 A HN 0.722 nan 8.150 nan 0.000 0.449 67 D N -0.542 119.823 120.400 -0.057 0.000 2.154 67 D HA -0.093 4.547 4.640 0.001 0.000 0.211 67 D C 2.247 178.526 176.300 -0.036 0.000 0.977 67 D CA 2.148 56.125 54.000 -0.038 0.000 0.869 67 D CB -0.731 40.050 40.800 -0.031 0.000 1.022 67 D HN 0.578 nan 8.370 nan 0.000 0.461 68 T N -1.870 112.659 114.554 -0.041 0.000 3.014 68 T HA 0.107 4.457 4.350 0.001 0.000 0.263 68 T C 1.478 176.160 174.700 -0.028 0.000 1.078 68 T CA 2.050 64.133 62.100 -0.028 0.000 1.135 68 T CB -0.152 68.700 68.868 -0.026 0.000 0.895 68 T HN 0.331 nan 8.240 nan 0.000 0.480 69 K N 0.248 120.602 120.400 -0.077 0.000 3.339 69 K HA -0.111 4.209 4.320 0.001 0.000 0.299 69 K C 0.204 176.748 176.600 -0.093 0.000 1.270 69 K CA 1.283 57.504 56.287 -0.111 0.000 0.875 69 K CB -2.966 nan 32.500 nan 0.000 1.298 69 K HN 0.778 nan 8.250 nan 0.000 0.485 70 I N -0.263 120.269 120.570 -0.063 0.000 2.396 70 I HA 0.580 4.751 4.170 0.001 0.000 0.292 70 I C 0.797 176.934 176.117 0.032 0.000 0.999 70 I CA -1.012 60.344 61.300 0.092 0.000 1.310 70 I CB 1.063 39.098 38.000 0.058 0.000 1.404 70 I HN 0.357 nan 8.210 nan 0.000 0.496 71 W N 5.408 126.876 121.300 0.281 0.000 2.381 71 W HA 0.293 4.953 4.660 0.001 0.000 0.329 71 W C 0.306 176.958 176.519 0.222 0.000 1.157 71 W CA -0.099 57.367 57.345 0.202 0.000 1.240 71 W CB 0.731 30.256 29.460 0.109 0.000 1.199 71 W HN 0.519 nan 8.180 nan 0.000 0.579 72 N N 0.651 119.576 118.700 0.376 0.000 3.100 72 N HA 0.779 5.519 4.740 0.001 0.000 0.344 72 N C 0.499 176.146 175.510 0.229 0.000 1.413 72 N CA -0.071 53.124 53.050 0.242 0.000 0.752 72 N CB -0.239 38.331 38.487 0.138 0.000 1.519 72 N HN 0.712 nan 8.380 nan 0.000 0.620 73 G N -0.655 108.228 108.800 0.138 0.000 2.633 73 G HA2 -0.311 3.649 3.960 0.001 0.000 0.263 73 G HA3 -0.311 3.649 3.960 0.001 0.000 0.263 73 G C 0.718 175.653 174.900 0.058 0.000 1.310 73 G CA 0.634 45.786 45.100 0.087 0.000 0.914 73 G HN 0.696 nan 8.290 nan 0.000 0.569 74 M N -0.681 118.921 119.600 0.003 0.000 2.149 74 M HA -0.138 4.342 4.480 0.001 0.000 0.261 74 M C 2.770 179.046 176.300 -0.040 0.000 1.064 74 M CA 2.078 57.358 55.300 -0.034 0.000 1.102 74 M CB -0.661 31.899 32.600 -0.067 0.000 1.369 74 M HN 0.376 nan 8.290 nan 0.000 0.408 75 V N 0.407 120.313 119.914 -0.013 0.000 2.332 75 V HA -0.211 3.909 4.120 0.001 0.000 0.248 75 V C 2.613 178.610 176.094 -0.161 0.000 1.055 75 V CA 2.220 64.436 62.300 -0.140 0.000 1.038 75 V CB -1.684 30.060 31.823 -0.132 0.000 0.651 75 V HN 0.638 nan 8.190 nan 0.000 0.450 76 G N -0.419 108.414 108.800 0.055 0.000 2.422 76 G HA2 -0.200 3.761 3.960 0.001 0.000 0.218 76 G HA3 -0.200 3.761 3.960 0.001 0.000 0.218 76 G C 1.445 176.412 174.900 0.111 0.000 1.146 76 G CA 0.615 45.817 45.100 0.170 0.000 0.769 76 G HN 0.506 nan 8.290 nan 0.000 0.547 77 E N 0.508 120.741 120.200 0.054 0.000 2.085 77 E HA -0.088 4.262 4.350 0.001 0.000 0.194 77 E C 2.651 179.222 176.600 -0.048 0.000 0.994 77 E CA 0.623 57.038 56.400 0.024 0.000 0.801 77 E CB -0.309 29.383 29.700 -0.013 0.000 0.743 77 E HN 0.453 nan 8.360 nan 0.000 0.453 78 L N 0.319 121.465 121.223 -0.129 0.000 2.023 78 L HA -0.124 4.217 4.340 0.001 0.000 0.205 78 L C 2.640 179.364 176.870 -0.243 0.000 1.073 78 L CA 0.662 55.389 54.840 -0.188 0.000 0.745 78 L CB -0.591 41.319 42.059 -0.249 0.000 0.900 78 L HN -0.033 nan 8.230 nan 0.000 0.435 79 V N -0.917 118.773 119.914 -0.374 0.000 2.287 79 V HA -0.302 3.818 4.120 0.001 0.000 0.248 79 V C 1.680 177.458 176.094 -0.526 0.000 1.053 79 V CA 1.773 63.741 62.300 -0.554 0.000 1.027 79 V CB -0.671 30.629 31.823 -0.873 0.000 0.646 79 V HN 0.362 nan 8.190 nan 0.000 0.447 80 Y N 0.457 120.729 120.300 -0.048 0.000 2.537 80 Y HA 0.466 5.016 4.550 0.001 0.000 0.303 80 Y C 1.746 177.628 175.900 -0.030 0.000 1.176 80 Y CA -0.022 58.065 58.100 -0.021 0.000 1.273 80 Y CB -0.376 38.088 38.460 0.005 0.000 1.110 80 Y HN 0.315 nan 8.280 nan 0.000 0.518 81 G N -0.002 108.808 108.800 0.017 0.000 2.153 81 G HA2 -0.326 3.635 3.960 0.001 0.000 0.252 81 G HA3 -0.326 3.635 3.960 0.001 0.000 0.252 81 G C 1.375 176.280 174.900 0.009 0.000 0.994 81 G CA 0.577 45.678 45.100 0.001 0.000 0.698 81 G HN 0.265 nan 8.290 nan 0.000 0.521 82 K N -0.243 120.169 120.400 0.021 0.000 2.137 82 K HA 0.479 4.800 4.320 0.001 0.000 0.202 82 K C 1.373 177.964 176.600 -0.015 0.000 1.052 82 K CA 1.414 57.710 56.287 0.014 0.000 0.961 82 K CB -0.058 32.464 32.500 0.036 0.000 0.741 82 K HN 1.055 nan 8.250 nan 0.000 0.452 83 A N 1.010 123.808 122.820 -0.038 0.000 2.423 83 A HA 0.456 4.777 4.320 0.001 0.000 0.304 83 A C -0.402 177.130 177.584 -0.086 0.000 1.104 83 A CA -0.632 51.371 52.037 -0.057 0.000 0.757 83 A CB 1.187 20.150 19.000 -0.062 0.000 1.313 83 A HN 0.006 nan 8.150 nan 0.000 0.423 84 D N -0.145 120.195 120.400 -0.100 0.000 2.389 84 D HA 0.242 4.882 4.640 0.001 0.000 0.206 84 D C -0.120 176.084 176.300 -0.160 0.000 1.055 84 D CA 0.903 54.823 54.000 -0.133 0.000 0.856 84 D CB 0.894 41.604 40.800 -0.150 0.000 0.957 84 D HN 0.445 nan 8.370 nan 0.000 0.509 85 I N -0.057 120.427 120.570 -0.143 0.000 2.828 85 I HA 0.399 4.570 4.170 0.001 0.000 0.295 85 I C -2.073 173.979 176.117 -0.110 0.000 1.459 85 I CA -0.763 60.453 61.300 -0.140 0.000 1.015 85 I CB 2.110 40.015 38.000 -0.158 0.000 1.345 85 I HN -0.208 nan 8.210 nan 0.000 0.449 86 A N 7.872 130.631 122.820 -0.102 0.000 2.291 86 A HA 0.777 5.098 4.320 0.001 0.000 0.311 86 A C -1.065 176.499 177.584 -0.032 0.000 1.224 86 A CA -0.388 51.604 52.037 -0.075 0.000 0.821 86 A CB 0.597 19.546 19.000 -0.084 0.000 1.172 86 A HN 0.542 nan 8.150 nan 0.000 0.494 87 I N 2.719 123.260 120.570 -0.048 0.000 2.464 87 I HA 0.602 4.772 4.170 0.001 0.000 0.277 87 I C 0.263 176.349 176.117 -0.053 0.000 1.040 87 I CA 0.099 61.368 61.300 -0.053 0.000 1.153 87 I CB 1.107 39.041 38.000 -0.110 0.000 1.274 87 I HN 0.801 nan 8.210 nan 0.000 0.469 88 A N 7.574 130.401 122.820 0.011 0.000 2.511 88 A HA 0.674 4.995 4.320 0.001 0.000 0.293 88 A C -2.774 174.751 177.584 -0.098 0.000 1.098 88 A CA -0.837 51.162 52.037 -0.064 0.000 0.643 88 A CB 1.111 20.037 19.000 -0.124 0.000 1.302 88 A HN 0.331 nan 8.150 nan 0.000 0.446 89 P HA 0.275 nan 4.420 nan 0.000 0.226 89 P C -0.779 176.034 177.300 -0.812 0.000 1.783 89 P CA 0.216 62.553 63.100 -1.271 0.000 0.980 89 P CB -0.475 30.186 31.700 -1.731 0.000 1.967 90 L N 1.757 122.821 121.223 -0.264 0.000 2.265 90 L HA 0.336 4.677 4.340 0.001 0.000 0.288 90 L C 0.110 177.042 176.870 0.103 0.000 1.058 90 L CA 0.130 55.012 54.840 0.070 0.000 0.809 90 L CB 0.931 43.138 42.059 0.247 0.000 1.179 90 L HN -0.062 nan 8.230 nan 0.000 0.429 91 T N 6.291 120.895 114.554 0.083 0.000 2.884 91 T HA 0.359 4.710 4.350 0.001 0.000 0.298 91 T C 0.484 175.011 174.700 -0.288 0.000 0.998 91 T CA -0.027 62.069 62.100 -0.006 0.000 1.124 91 T CB 0.169 69.017 68.868 -0.034 0.000 0.931 91 T HN 0.411 nan 8.240 nan 0.000 0.531 92 I N 4.431 124.664 120.570 -0.560 0.000 2.436 92 I HA 0.198 4.368 4.170 0.001 0.000 0.289 92 I C 1.097 176.920 176.117 -0.490 0.000 1.083 92 I CA -0.035 60.643 61.300 -1.036 0.000 1.372 92 I CB 0.087 37.601 38.000 -0.809 0.000 1.408 92 I HN 0.719 nan 8.210 nan 0.000 0.516 93 T N 2.764 117.123 114.554 -0.325 0.000 2.901 93 T HA 0.350 4.700 4.350 0.001 0.000 0.293 93 T C 0.516 175.218 174.700 0.004 0.000 1.084 93 T CA -0.898 61.146 62.100 -0.093 0.000 1.008 93 T CB 1.937 70.806 68.868 0.002 0.000 1.170 93 T HN 0.347 nan 8.240 nan 0.000 0.509 94 L N 2.515 123.748 121.223 0.017 0.000 1.943 94 L HA -0.071 4.269 4.340 0.001 0.000 0.215 94 L C 2.794 179.726 176.870 0.102 0.000 1.074 94 L CA 2.764 57.631 54.840 0.045 0.000 0.759 94 L CB -1.181 40.894 42.059 0.026 0.000 0.888 94 L HN 0.808 nan 8.230 nan 0.000 0.433 95 V N -1.906 118.090 119.914 0.136 0.000 2.380 95 V HA -0.311 3.809 4.120 0.001 0.000 0.251 95 V C 2.575 178.855 176.094 0.310 0.000 1.063 95 V CA 2.230 64.670 62.300 0.233 0.000 1.055 95 V CB -1.175 30.804 31.823 0.259 0.000 0.657 95 V HN 0.541 nan 8.190 nan 0.000 0.455 96 R N 0.240 120.897 120.500 0.262 0.000 2.073 96 R HA -0.072 4.268 4.340 0.001 0.000 0.229 96 R C 2.434 178.788 176.300 0.090 0.000 1.120 96 R CA 1.412 57.584 56.100 0.119 0.000 0.967 96 R CB -0.423 30.056 30.300 0.299 0.000 0.862 96 R HN 0.585 nan 8.270 nan 0.000 0.436 97 E N 1.453 121.789 120.200 0.228 0.000 2.219 97 E HA -0.209 4.141 4.350 0.001 0.000 0.198 97 E C 1.252 177.887 176.600 0.058 0.000 0.998 97 E CA 1.441 57.961 56.400 0.200 0.000 0.818 97 E CB 0.051 29.849 29.700 0.164 0.000 0.741 97 E HN 0.335 nan 8.360 nan 0.000 0.477 98 E N -1.006 119.223 120.200 0.049 0.000 2.274 98 E HA -0.083 4.268 4.350 0.001 0.000 0.194 98 E C 1.604 178.184 176.600 -0.034 0.000 0.996 98 E CA 1.127 57.544 56.400 0.027 0.000 0.840 98 E CB 0.344 30.089 29.700 0.076 0.000 0.772 98 E HN 0.376 nan 8.360 nan 0.000 0.491 99 V N -1.751 118.085 119.914 -0.131 0.000 3.556 99 V HA 0.304 4.425 4.120 0.001 0.000 0.287 99 V C 0.537 176.433 176.094 -0.331 0.000 1.422 99 V CA -0.400 61.750 62.300 -0.251 0.000 1.038 99 V CB -0.352 31.215 31.823 -0.427 0.000 0.850 99 V HN 0.117 nan 8.190 nan 0.000 0.437 100 I N -3.314 117.064 120.570 -0.321 0.000 3.195 100 I HA 0.731 4.901 4.170 0.001 0.000 0.313 100 I C -1.645 174.281 176.117 -0.317 0.000 1.237 100 I CA -0.811 60.267 61.300 -0.371 0.000 0.963 100 I CB 2.172 39.850 38.000 -0.537 0.000 1.278 100 I HN -0.208 nan 8.210 nan 0.000 0.460 101 D N 1.710 121.918 120.400 -0.320 0.000 2.229 101 D HA 0.596 5.236 4.640 0.001 0.000 0.249 101 D C -1.359 174.750 176.300 -0.317 0.000 1.027 101 D CA 0.312 54.190 54.000 -0.203 0.000 0.923 101 D CB 1.929 42.656 40.800 -0.122 0.000 1.174 101 D HN 0.301 nan 8.370 nan 0.000 0.443 102 F N 0.212 120.142 119.950 -0.034 0.000 2.565 102 F HA 0.227 4.755 4.527 0.001 0.000 0.313 102 F C 0.813 176.616 175.800 0.006 0.000 1.091 102 F CA -0.817 57.176 58.000 -0.011 0.000 0.915 102 F CB 1.653 40.645 39.000 -0.015 0.000 1.208 102 F HN 0.145 nan 8.300 nan 0.000 0.453 103 S N 2.253 118.111 115.700 0.264 0.000 2.655 103 S HA 0.479 4.949 4.470 0.001 0.000 0.265 103 S C -0.046 174.641 174.600 0.145 0.000 1.240 103 S CA -0.975 57.326 58.200 0.168 0.000 0.986 103 S CB 0.763 64.066 63.200 0.171 0.000 0.985 103 S HN 0.389 nan 8.310 nan 0.000 0.562 104 K N 1.650 122.105 120.400 0.092 0.000 2.286 104 K HA 0.297 4.618 4.320 0.001 0.000 0.256 104 K C -2.325 174.306 176.600 0.052 0.000 0.999 104 K CA -1.844 54.471 56.287 0.047 0.000 0.908 104 K CB -0.492 32.027 32.500 0.032 0.000 0.981 104 K HN 0.538 nan 8.250 nan 0.000 0.500 105 P HA -0.037 nan 4.420 nan 0.000 0.266 105 P C 0.150 177.464 177.300 0.024 0.000 1.195 105 P CA 0.218 63.269 63.100 -0.083 0.000 0.768 105 P CB 0.134 31.731 31.700 -0.172 0.000 0.838 106 F N 0.687 120.682 119.950 0.074 0.000 2.720 106 F HA 0.521 5.049 4.527 0.001 0.000 0.301 106 F C 0.439 176.311 175.800 0.119 0.000 1.103 106 F CA -0.461 57.605 58.000 0.109 0.000 1.291 106 F CB 0.211 39.308 39.000 0.162 0.000 1.086 106 F HN 0.109 nan 8.300 nan 0.000 0.592 107 M N 0.714 120.159 119.600 -0.258 0.000 2.365 107 M HA 0.496 4.977 4.480 0.001 0.000 0.287 107 M C -1.578 174.493 176.300 -0.381 0.000 1.154 107 M CA -0.317 54.848 55.300 -0.224 0.000 0.941 107 M CB 2.127 34.617 32.600 -0.183 0.000 1.704 107 M HN -0.108 nan 8.290 nan 0.000 0.479 108 S N 5.397 120.923 115.700 -0.289 0.000 2.451 108 S HA 0.859 5.329 4.470 0.001 0.000 0.301 108 S C -0.899 173.500 174.600 -0.334 0.000 1.116 108 S CA -0.787 57.233 58.200 -0.299 0.000 1.093 108 S CB 1.289 64.375 63.200 -0.190 0.000 1.017 108 S HN 0.573 nan 8.310 nan 0.000 0.482 109 L N 0.073 121.067 121.223 -0.383 0.000 2.786 109 L HA 1.070 5.411 4.340 0.001 0.000 0.259 109 L C -0.350 176.333 176.870 -0.311 0.000 1.099 109 L CA -0.835 53.798 54.840 -0.344 0.000 0.995 109 L CB 0.754 42.543 42.059 -0.451 0.000 1.580 109 L HN 0.775 nan 8.230 nan 0.000 0.373 110 G N -0.258 108.374 108.800 -0.281 0.000 2.579 110 G HA2 0.516 4.476 3.960 0.001 0.000 0.292 110 G HA3 0.516 4.476 3.960 0.001 0.000 0.292 110 G C -1.350 173.376 174.900 -0.291 0.000 1.484 110 G CA -0.794 44.122 45.100 -0.307 0.000 0.813 110 G HN 0.659 nan 8.290 nan 0.000 0.515 111 I N 1.705 122.033 120.570 -0.402 0.000 2.710 111 I HA 0.267 4.437 4.170 0.001 0.000 0.286 111 I C 1.023 177.005 176.117 -0.225 0.000 1.181 111 I CA 0.516 61.608 61.300 -0.347 0.000 1.430 111 I CB 0.842 38.514 38.000 -0.545 0.000 1.367 111 I HN 0.616 nan 8.210 nan 0.000 0.577 112 S N 6.332 121.949 115.700 -0.138 0.000 2.740 112 S HA 0.718 5.188 4.470 0.001 0.000 0.300 112 S C -0.684 173.884 174.600 -0.053 0.000 1.147 112 S CA -0.989 57.165 58.200 -0.077 0.000 0.871 112 S CB 1.922 65.094 63.200 -0.047 0.000 1.173 112 S HN 0.408 nan 8.310 nan 0.000 0.510 113 I N 1.423 121.978 120.570 -0.025 0.000 2.362 113 I HA 0.384 4.554 4.170 0.001 0.000 0.289 113 I C -0.456 175.666 176.117 0.008 0.000 0.994 113 I CA -0.426 60.863 61.300 -0.019 0.000 1.158 113 I CB 1.661 39.648 38.000 -0.021 0.000 1.315 113 I HN 0.600 nan 8.210 nan 0.000 0.451 114 M N 8.684 128.301 119.600 0.029 0.000 2.205 114 M HA 0.623 5.104 4.480 0.001 0.000 0.344 114 M C -1.054 175.292 176.300 0.077 0.000 1.085 114 M CA -0.477 54.872 55.300 0.082 0.000 1.001 114 M CB 1.348 34.049 32.600 0.168 0.000 1.626 114 M HN 0.635 nan 8.290 nan 0.000 0.442 115 I N 0.930 121.540 120.570 0.066 0.000 3.108 115 I HA 0.644 4.815 4.170 0.001 0.000 0.312 115 I C -1.076 175.082 176.117 0.069 0.000 1.095 115 I CA -1.281 60.054 61.300 0.058 0.000 1.000 115 I CB 1.757 39.776 38.000 0.031 0.000 1.229 115 I HN 0.577 nan 8.210 nan 0.000 0.454 116 K N 2.917 123.358 120.400 0.068 0.000 2.383 116 K HA 0.160 4.481 4.320 0.001 0.000 0.286 116 K C -0.207 176.421 176.600 0.047 0.000 1.051 116 K CA -0.002 56.323 56.287 0.063 0.000 0.974 116 K CB 0.560 33.099 32.500 0.064 0.000 0.968 116 K HN 0.652 nan 8.250 nan 0.000 0.475 117 K N 2.999 123.426 120.400 0.044 0.000 2.489 117 K HA 0.073 4.394 4.320 0.001 0.000 0.278 117 K C 0.586 177.204 176.600 0.029 0.000 1.000 117 K CA 1.370 57.678 56.287 0.035 0.000 1.012 117 K CB -0.001 32.518 32.500 0.033 0.000 0.903 117 K HN 0.848 nan 8.250 nan 0.000 0.485 118 G N 2.146 110.961 108.800 0.024 0.000 2.175 118 G HA2 -0.223 3.737 3.960 0.001 0.000 0.244 118 G HA3 -0.223 3.737 3.960 0.001 0.000 0.244 118 G C 0.233 175.145 174.900 0.020 0.000 0.982 118 G CA 0.332 45.444 45.100 0.021 0.000 0.641 118 G HN 0.677 nan 8.290 nan 0.000 0.527 119 T N 2.016 116.583 114.554 0.023 0.000 2.934 119 T HA 0.580 4.930 4.350 0.001 0.000 0.283 119 T C -2.156 172.553 174.700 0.015 0.000 1.005 119 T CA -0.792 61.321 62.100 0.022 0.000 1.041 119 T CB 1.532 70.417 68.868 0.029 0.000 1.042 119 T HN 0.065 nan 8.240 nan 0.000 0.505 120 P HA 0.239 nan 4.420 nan 0.000 0.266 120 P C -0.096 177.205 177.300 0.001 0.000 1.195 120 P CA -0.150 62.953 63.100 0.004 0.000 0.768 120 P CB 0.007 31.707 31.700 0.001 0.000 0.838 121 I N 1.899 122.468 120.570 -0.001 0.000 2.813 121 I HA 0.146 4.316 4.170 0.001 0.000 0.287 121 I C 0.692 176.800 176.117 -0.015 0.000 1.196 121 I CA 0.241 61.538 61.300 -0.005 0.000 1.421 121 I CB -0.415 37.583 38.000 -0.004 0.000 1.365 121 I HN 0.317 nan 8.210 nan 0.000 0.591 122 E N 3.577 123.764 120.200 -0.022 0.000 2.314 122 E HA 0.648 4.998 4.350 0.001 0.000 0.272 122 E C -0.689 175.885 176.600 -0.044 0.000 0.884 122 E CA -0.169 56.206 56.400 -0.042 0.000 0.753 122 E CB 1.989 31.653 29.700 -0.060 0.000 1.213 122 E HN 1.020 nan 8.360 nan 0.000 0.432 123 S N -0.334 115.335 115.700 -0.052 0.000 2.689 123 S HA 0.689 5.159 4.470 0.001 0.000 0.306 123 S C 0.978 175.545 174.600 -0.054 0.000 1.104 123 S CA -0.099 58.080 58.200 -0.034 0.000 0.973 123 S CB 1.778 64.965 63.200 -0.022 0.000 1.121 123 S HN 0.489 nan 8.310 nan 0.000 0.523 124 A N 0.797 123.620 122.820 0.006 0.000 1.883 124 A HA -0.111 4.210 4.320 0.001 0.000 0.217 124 A C 2.052 179.614 177.584 -0.037 0.000 1.186 124 A CA 2.228 54.289 52.037 0.040 0.000 0.624 124 A CB -1.497 17.680 19.000 0.295 0.000 0.822 124 A HN 1.031 nan 8.150 nan 0.000 0.444 125 E N 0.513 120.692 120.200 -0.035 0.000 2.049 125 E HA -0.242 4.109 4.350 0.001 0.000 0.198 125 E C 1.489 178.040 176.600 -0.082 0.000 1.007 125 E CA 1.961 58.322 56.400 -0.066 0.000 0.809 125 E CB -0.315 29.350 29.700 -0.058 0.000 0.749 125 E HN 0.553 nan 8.360 nan 0.000 0.450 126 D N 0.186 120.536 120.400 -0.083 0.000 2.106 126 D HA -0.198 4.442 4.640 0.001 0.000 0.191 126 D C 2.152 178.368 176.300 -0.139 0.000 0.997 126 D CA 1.428 55.374 54.000 -0.091 0.000 0.834 126 D CB -0.462 40.291 40.800 -0.079 0.000 0.956 126 D HN 0.266 nan 8.370 nan 0.000 0.448 127 L N 1.043 122.125 121.223 -0.235 0.000 2.042 127 L HA -0.201 4.140 4.340 0.001 0.000 0.210 127 L C 2.609 179.249 176.870 -0.383 0.000 1.076 127 L CA 1.539 56.117 54.840 -0.437 0.000 0.749 127 L CB -0.664 40.872 42.059 -0.872 0.000 0.893 127 L HN 0.098 nan 8.230 nan 0.000 0.432 128 S N -0.295 115.247 115.700 -0.264 0.000 2.440 128 S HA -0.199 4.272 4.470 0.001 0.000 0.238 128 S C 1.629 176.205 174.600 -0.040 0.000 1.010 128 S CA 0.990 59.146 58.200 -0.074 0.000 0.972 128 S CB -0.342 62.852 63.200 -0.011 0.000 0.774 128 S HN 0.438 nan 8.310 nan 0.000 0.501 129 K N 1.067 121.428 120.400 -0.065 0.000 2.437 129 K HA 0.181 4.501 4.320 0.001 0.000 0.198 129 K C 0.323 176.897 176.600 -0.044 0.000 1.024 129 K CA -0.044 56.218 56.287 -0.042 0.000 1.148 129 K CB 0.142 32.617 32.500 -0.041 0.000 0.860 129 K HN 0.734 nan 8.250 nan 0.000 0.515 130 Q N -2.022 117.741 119.800 -0.062 0.000 2.814 130 Q HA 0.278 4.618 4.340 0.001 0.000 0.322 130 Q C 0.228 176.167 176.000 -0.101 0.000 0.888 130 Q CA -0.848 54.921 55.803 -0.056 0.000 0.768 130 Q CB 0.906 29.619 28.738 -0.041 0.000 1.443 130 Q HN -0.031 nan 8.270 nan 0.000 0.497 131 T N -6.566 107.950 114.554 -0.064 0.000 3.092 131 T HA 0.275 4.626 4.350 0.001 0.000 0.273 131 T C 1.447 176.156 174.700 0.015 0.000 0.898 131 T CA 0.647 62.705 62.100 -0.070 0.000 0.868 131 T CB -0.356 68.523 68.868 0.018 0.000 1.228 131 T HN 0.640 nan 8.240 nan 0.000 0.555 132 E N 1.971 122.181 120.200 0.017 0.000 2.130 132 E HA 0.111 4.461 4.350 0.001 0.000 0.196 132 E C 0.963 177.595 176.600 0.054 0.000 0.998 132 E CA 1.211 57.631 56.400 0.033 0.000 0.806 132 E CB -0.783 28.930 29.700 0.021 0.000 0.738 132 E HN 0.832 nan 8.360 nan 0.000 0.459 133 I N 0.993 121.596 120.570 0.055 0.000 2.291 133 I HA 0.499 4.670 4.170 0.001 0.000 0.290 133 I C 0.416 176.619 176.117 0.144 0.000 1.050 133 I CA -0.851 60.501 61.300 0.087 0.000 1.245 133 I CB 1.338 39.371 38.000 0.054 0.000 1.405 133 I HN 0.359 nan 8.210 nan 0.000 0.478 134 A N 7.311 130.239 122.820 0.181 0.000 2.351 134 A HA 0.604 4.924 4.320 0.001 0.000 0.257 134 A C -0.847 176.844 177.584 0.178 0.000 1.087 134 A CA 0.070 52.239 52.037 0.220 0.000 0.798 134 A CB 0.317 19.494 19.000 0.295 0.000 1.033 134 A HN 0.700 nan 8.150 nan 0.000 0.488 135 Y N -1.612 118.721 120.300 0.056 0.000 2.544 135 Y HA 0.774 5.324 4.550 0.001 0.000 0.342 135 Y C 0.003 175.878 175.900 -0.041 0.000 1.062 135 Y CA -0.582 57.390 58.100 -0.213 0.000 1.023 135 Y CB 0.838 39.188 38.460 -0.182 0.000 1.308 135 Y HN 1.129 nan 8.280 nan 0.000 0.457 136 G N 0.140 108.954 108.800 0.024 0.000 2.619 136 G HA2 0.624 4.585 3.960 0.001 0.000 0.305 136 G HA3 0.624 4.585 3.960 0.001 0.000 0.305 136 G C -1.325 173.711 174.900 0.226 0.000 1.330 136 G CA -0.395 44.703 45.100 -0.004 0.000 0.789 136 G HN 1.197 nan 8.290 nan 0.000 0.487 137 T N -2.523 112.221 114.554 0.317 0.000 2.831 137 T HA 0.668 5.019 4.350 0.001 0.000 0.287 137 T C -0.585 174.507 174.700 0.653 0.000 1.070 137 T CA -0.700 61.688 62.100 0.480 0.000 1.010 137 T CB 1.506 70.660 68.868 0.478 0.000 1.264 137 T HN 0.730 nan 8.240 nan 0.000 0.532 138 L N 1.711 123.257 121.223 0.538 0.000 2.514 138 L HA 0.236 4.576 4.340 0.001 0.000 0.280 138 L C 1.145 178.247 176.870 0.387 0.000 1.223 138 L CA 0.465 55.570 54.840 0.441 0.000 0.864 138 L CB 0.087 42.335 42.059 0.315 0.000 1.118 138 L HN 0.911 nan 8.230 nan 0.000 0.494 139 D N 0.875 121.452 120.400 0.296 0.000 2.358 139 D HA 0.041 4.681 4.640 0.001 0.000 0.241 139 D C -0.131 176.192 176.300 0.038 0.000 1.094 139 D CA 0.583 54.656 54.000 0.123 0.000 0.907 139 D CB 0.225 41.087 40.800 0.104 0.000 0.893 139 D HN 0.413 nan 8.370 nan 0.000 0.528 140 S N -1.978 113.788 115.700 0.110 0.000 2.597 140 S HA 0.611 5.081 4.470 0.001 0.000 0.274 140 S C -0.590 174.072 174.600 0.104 0.000 1.132 140 S CA -0.056 58.197 58.200 0.089 0.000 0.835 140 S CB 0.888 64.146 63.200 0.096 0.000 1.092 140 S HN 0.448 nan 8.310 nan 0.000 0.457 141 G N 1.425 110.273 108.800 0.079 0.000 2.462 141 G HA2 0.064 4.025 3.960 0.001 0.000 0.685 141 G HA3 0.064 4.025 3.960 0.001 0.000 0.685 141 G C 0.650 175.561 174.900 0.018 0.000 1.295 141 G CA 0.564 45.680 45.100 0.026 0.000 0.941 141 G HN 1.889 nan 8.290 nan 0.000 0.554 142 S N -1.438 114.245 115.700 -0.028 0.000 2.419 142 S HA -0.087 4.384 4.470 0.001 0.000 0.233 142 S C 2.189 176.784 174.600 -0.008 0.000 1.016 142 S CA 2.583 60.771 58.200 -0.019 0.000 0.974 142 S CB -0.461 62.708 63.200 -0.051 0.000 0.786 142 S HN 1.127 nan 8.310 nan 0.000 0.492 143 T N 2.180 116.731 114.554 -0.005 0.000 2.708 143 T HA -0.044 4.306 4.350 0.001 0.000 0.266 143 T C 1.764 176.605 174.700 0.235 0.000 1.037 143 T CA 1.634 63.759 62.100 0.041 0.000 1.146 143 T CB -0.302 68.599 68.868 0.056 0.000 0.865 143 T HN 0.578 nan 8.240 nan 0.000 0.435 144 K N 0.696 121.254 120.400 0.263 0.000 2.097 144 K HA -0.099 4.221 4.320 0.001 0.000 0.205 144 K C 2.292 178.979 176.600 0.144 0.000 1.050 144 K CA 1.018 57.524 56.287 0.366 0.000 0.938 144 K CB 0.055 32.710 32.500 0.259 0.000 0.718 144 K HN 0.130 nan 8.250 nan 0.000 0.442 145 E N 0.195 120.413 120.200 0.029 0.000 2.110 145 E HA -0.188 4.162 4.350 0.001 0.000 0.193 145 E C 1.720 178.236 176.600 -0.139 0.000 0.988 145 E CA 0.811 57.155 56.400 -0.093 0.000 0.804 145 E CB -0.253 29.421 29.700 -0.044 0.000 0.745 145 E HN 0.319 nan 8.360 nan 0.000 0.458 146 F N 0.884 120.686 119.950 -0.248 0.000 2.091 146 F HA -0.271 4.257 4.527 0.001 0.000 0.299 146 F C 1.979 177.524 175.800 -0.426 0.000 1.103 146 F CA 1.499 59.264 58.000 -0.392 0.000 1.228 146 F CB -0.504 38.142 39.000 -0.590 0.000 0.984 146 F HN -0.075 nan 8.300 nan 0.000 0.477 147 F N 0.310 120.127 119.950 -0.221 0.000 2.186 147 F HA -0.056 4.471 4.527 0.000 0.000 0.299 147 F C 2.685 178.110 175.800 -0.626 0.000 1.090 147 F CA 1.670 59.518 58.000 -0.254 0.000 1.307 147 F CB -0.918 38.205 39.000 0.205 0.000 1.019 147 F HN -0.110 nan 8.300 nan 0.000 0.489 148 R N 0.587 120.579 120.500 -0.847 0.000 2.148 148 R HA -0.046 4.294 4.340 0.001 0.000 0.223 148 R C 2.247 178.202 176.300 -0.575 0.000 1.088 148 R CA 1.383 56.745 56.100 -1.230 0.000 0.985 148 R CB -0.074 29.566 30.300 -1.100 0.000 0.880 148 R HN 0.202 nan 8.270 nan 0.000 0.451 149 R N 0.071 120.319 120.500 -0.420 0.000 2.397 149 R HA 0.173 4.514 4.340 0.001 0.000 0.241 149 R C 0.594 176.729 176.300 -0.276 0.000 0.914 149 R CA 0.449 56.381 56.100 -0.279 0.000 1.071 149 R CB -0.047 30.128 30.300 -0.208 0.000 1.116 149 R HN 0.186 nan 8.270 nan 0.000 0.524 150 S N 0.922 116.389 115.700 -0.390 0.000 2.580 150 S HA 0.226 4.696 4.470 0.001 0.000 0.274 150 S C 0.927 175.443 174.600 -0.140 0.000 1.329 150 S CA 0.422 58.405 58.200 -0.362 0.000 1.036 150 S CB 1.075 63.902 63.200 -0.622 0.000 0.919 150 S HN 0.556 nan 8.310 nan 0.000 0.515 151 K N 1.432 121.786 120.400 -0.076 0.000 2.514 151 K HA 0.377 4.698 4.320 0.001 0.000 0.207 151 K C -0.109 176.493 176.600 0.004 0.000 1.035 151 K CA -0.314 55.960 56.287 -0.022 0.000 1.113 151 K CB -0.918 31.569 32.500 -0.023 0.000 0.846 151 K HN 0.532 nan 8.250 nan 0.000 0.491 152 I N 1.728 122.317 120.570 0.031 0.000 2.325 152 I HA 0.548 4.718 4.170 0.001 0.000 0.291 152 I C 2.078 178.174 176.117 -0.033 0.000 1.019 152 I CA -0.551 60.746 61.300 -0.005 0.000 1.302 152 I CB -0.365 37.640 38.000 0.009 0.000 1.401 152 I HN 0.592 nan 8.210 nan 0.000 0.485 153 A N 5.596 128.384 122.820 -0.054 0.000 1.881 153 A HA -0.176 4.145 4.320 0.001 0.000 0.219 153 A C 2.296 179.857 177.584 -0.038 0.000 1.215 153 A CA 2.541 54.560 52.037 -0.030 0.000 0.648 153 A CB -0.930 18.045 19.000 -0.041 0.000 0.832 153 A HN 0.745 nan 8.150 nan 0.000 0.455 154 V N -1.100 118.714 119.914 -0.167 0.000 2.282 154 V HA -0.302 3.818 4.120 0.001 0.000 0.249 154 V C 2.383 178.476 176.094 -0.002 0.000 1.057 154 V CA 2.448 64.639 62.300 -0.182 0.000 1.032 154 V CB -1.071 30.508 31.823 -0.406 0.000 0.645 154 V HN 0.564 nan 8.190 nan 0.000 0.447 155 F N 0.155 120.210 119.950 0.175 0.000 2.325 155 F HA -0.043 4.484 4.527 0.001 0.000 0.299 155 F C 2.237 178.234 175.800 0.328 0.000 1.090 155 F CA 0.699 58.882 58.000 0.305 0.000 1.392 155 F CB -0.885 38.212 39.000 0.163 0.000 1.053 155 F HN 0.233 nan 8.300 nan 0.000 0.521 156 D N 0.203 120.811 120.400 0.346 0.000 2.149 156 D HA -0.139 4.501 4.640 0.001 0.000 0.201 156 D C 2.235 178.729 176.300 0.323 0.000 0.972 156 D CA 0.899 55.091 54.000 0.319 0.000 0.835 156 D CB -0.250 40.663 40.800 0.188 0.000 0.966 156 D HN 0.247 nan 8.370 nan 0.000 0.476 157 K N 0.358 120.901 120.400 0.238 0.000 2.057 157 K HA -0.081 4.239 4.320 0.001 0.000 0.207 157 K C 2.186 178.951 176.600 0.275 0.000 1.049 157 K CA 0.857 57.264 56.287 0.200 0.000 0.931 157 K CB -0.015 32.561 32.500 0.127 0.000 0.714 157 K HN 0.020 nan 8.250 nan 0.000 0.440 158 M N -0.313 119.499 119.600 0.353 0.000 2.159 158 M HA -0.198 4.282 4.480 0.001 0.000 0.263 158 M C 2.046 178.579 176.300 0.388 0.000 1.063 158 M CA 1.545 57.104 55.300 0.433 0.000 1.110 158 M CB -0.400 32.466 32.600 0.444 0.000 1.374 158 M HN 0.433 nan 8.290 nan 0.000 0.411 159 W N 0.911 122.348 121.300 0.230 0.000 2.379 159 W HA -0.183 4.477 4.660 0.000 0.000 0.307 159 W C 1.748 178.349 176.519 0.136 0.000 1.200 159 W CA 1.678 59.131 57.345 0.180 0.000 1.297 159 W CB -0.384 29.221 29.460 0.242 0.000 1.140 159 W HN 0.122 nan 8.180 nan 0.000 0.507 160 T N 0.606 115.176 114.554 0.027 0.000 2.720 160 T HA -0.328 4.022 4.350 0.001 0.000 0.268 160 T C 1.358 175.951 174.700 -0.179 0.000 1.037 160 T CA 2.192 64.213 62.100 -0.132 0.000 1.144 160 T CB -0.909 67.985 68.868 0.043 0.000 0.864 160 T HN 0.397 nan 8.240 nan 0.000 0.444 161 Y N 1.462 121.677 120.300 -0.142 0.000 2.145 161 Y HA -0.120 4.431 4.550 0.001 0.000 0.286 161 Y C 2.278 177.984 175.900 -0.325 0.000 1.145 161 Y CA 1.380 59.367 58.100 -0.188 0.000 1.148 161 Y CB -0.473 37.910 38.460 -0.129 0.000 0.981 161 Y HN 0.128 nan 8.280 nan 0.000 0.507 162 M N 0.704 119.915 119.600 -0.648 0.000 2.086 162 M HA -0.212 4.269 4.480 0.001 0.000 0.261 162 M C 2.320 178.220 176.300 -0.668 0.000 1.067 162 M CA 2.400 57.194 55.300 -0.844 0.000 1.116 162 M CB -0.482 31.820 32.600 -0.497 0.000 1.348 162 M HN 0.365 nan 8.290 nan 0.000 0.407 163 R N -0.668 119.463 120.500 -0.615 0.000 2.280 163 R HA 0.039 4.379 4.340 0.001 0.000 0.207 163 R C 1.385 177.495 176.300 -0.318 0.000 1.043 163 R CA 1.363 57.216 56.100 -0.412 0.000 1.006 163 R CB -0.319 29.477 30.300 -0.840 0.000 0.885 163 R HN 0.134 nan 8.270 nan 0.000 0.467 164 S N 0.706 116.166 115.700 -0.400 0.000 2.492 164 S HA 0.249 4.720 4.470 0.001 0.000 0.218 164 S C 0.743 175.151 174.600 -0.319 0.000 1.016 164 S CA 0.090 58.114 58.200 -0.293 0.000 0.916 164 S CB 0.590 63.645 63.200 -0.241 0.000 0.791 164 S HN 0.511 nan 8.310 nan 0.000 0.513 165 A N 2.229 124.734 122.820 -0.525 0.000 2.532 165 A HA 0.050 4.370 4.320 0.001 0.000 0.269 165 A C 1.269 178.694 177.584 -0.265 0.000 1.079 165 A CA 0.142 51.876 52.037 -0.504 0.000 0.800 165 A CB -0.110 18.430 19.000 -0.767 0.000 1.000 165 A HN 0.299 nan 8.150 nan 0.000 0.522 166 E N 2.953 123.050 120.200 -0.171 0.000 2.012 166 E HA -0.094 4.257 4.350 0.001 0.000 0.197 166 E C -1.417 175.128 176.600 -0.092 0.000 1.007 166 E CA 1.597 57.934 56.400 -0.105 0.000 0.816 166 E CB -0.975 28.682 29.700 -0.072 0.000 0.762 166 E HN 0.609 nan 8.360 nan 0.000 0.451 167 P HA 0.080 nan 4.420 nan 0.000 0.273 167 P C -1.131 176.110 177.300 -0.099 0.000 1.319 167 P CA 0.085 63.142 63.100 -0.073 0.000 0.885 167 P CB 0.971 32.636 31.700 -0.059 0.000 1.015 168 S N 2.790 118.447 115.700 -0.071 0.000 2.931 168 S HA -0.058 4.412 4.470 0.001 0.000 0.342 168 S C 1.367 175.901 174.600 -0.110 0.000 1.220 168 S CA -0.099 58.069 58.200 -0.052 0.000 1.045 168 S CB -0.055 63.174 63.200 0.049 0.000 0.758 168 S HN 0.350 nan 8.310 nan 0.000 0.508 169 V N 4.192 123.947 119.914 -0.264 0.000 3.649 169 V HA 0.394 4.514 4.120 0.001 0.000 0.275 169 V C 0.405 176.376 176.094 -0.205 0.000 1.281 169 V CA -0.062 62.097 62.300 -0.235 0.000 1.143 169 V CB -1.024 30.584 31.823 -0.359 0.000 0.892 169 V HN 0.609 nan 8.190 nan 0.000 0.441 170 F N 1.491 121.486 119.950 0.075 0.000 2.370 170 F HA 0.688 5.215 4.527 0.001 0.000 0.324 170 F C 0.380 176.239 175.800 0.098 0.000 1.116 170 F CA -0.459 57.620 58.000 0.132 0.000 1.123 170 F CB 1.435 40.495 39.000 0.102 0.000 1.238 170 F HN 0.047 nan 8.300 nan 0.000 0.536 171 V N -1.529 118.590 119.914 0.340 0.000 3.040 171 V HA 0.827 4.947 4.120 0.001 0.000 0.312 171 V C 0.246 176.449 176.094 0.182 0.000 1.115 171 V CA -0.793 61.611 62.300 0.173 0.000 0.998 171 V CB 1.068 32.927 31.823 0.059 0.000 1.042 171 V HN 0.791 nan 8.190 nan 0.000 0.433 172 R N 0.510 121.079 120.500 0.114 0.000 2.173 172 R HA 0.457 4.798 4.340 0.001 0.000 0.208 172 R C 1.100 177.475 176.300 0.124 0.000 1.035 172 R CA 1.411 57.578 56.100 0.111 0.000 1.004 172 R CB -0.863 29.481 30.300 0.073 0.000 0.917 172 R HN 1.315 nan 8.270 nan 0.000 0.462 173 T N -5.667 108.951 114.554 0.106 0.000 2.883 173 T HA 0.349 4.699 4.350 0.001 0.000 0.296 173 T C 0.824 175.592 174.700 0.114 0.000 1.117 173 T CA 0.204 62.376 62.100 0.120 0.000 1.006 173 T CB 1.720 70.638 68.868 0.083 0.000 1.191 173 T HN -0.022 nan 8.240 nan 0.000 0.508 174 T N 1.228 115.883 114.554 0.169 0.000 2.746 174 T HA -0.055 4.295 4.350 0.001 0.000 0.267 174 T C 2.399 177.139 174.700 0.067 0.000 1.039 174 T CA 1.781 64.001 62.100 0.200 0.000 1.142 174 T CB -0.874 68.146 68.868 0.253 0.000 0.866 174 T HN 0.846 nan 8.240 nan 0.000 0.444 175 A N 1.548 124.407 122.820 0.065 0.000 1.892 175 A HA -0.233 4.087 4.320 0.001 0.000 0.218 175 A C 2.200 179.766 177.584 -0.029 0.000 1.188 175 A CA 2.077 54.132 52.037 0.030 0.000 0.631 175 A CB -0.719 18.304 19.000 0.037 0.000 0.822 175 A HN 0.585 nan 8.150 nan 0.000 0.447 176 E N -1.077 119.094 120.200 -0.048 0.000 2.058 176 E HA -0.133 4.217 4.350 0.001 0.000 0.194 176 E C 2.197 178.675 176.600 -0.202 0.000 0.997 176 E CA 0.873 57.216 56.400 -0.095 0.000 0.801 176 E CB -0.395 29.267 29.700 -0.063 0.000 0.746 176 E HN 0.623 nan 8.360 nan 0.000 0.450 177 G N 0.581 109.153 108.800 -0.380 0.000 2.421 177 G HA2 -0.246 3.715 3.960 0.001 0.000 0.216 177 G HA3 -0.246 3.715 3.960 0.001 0.000 0.216 177 G C 1.716 176.372 174.900 -0.407 0.000 1.171 177 G CA 0.987 45.606 45.100 -0.801 0.000 0.775 177 G HN 0.142 nan 8.290 nan 0.000 0.543 178 V N 1.739 121.522 119.914 -0.218 0.000 2.295 178 V HA -0.155 3.966 4.120 0.001 0.000 0.246 178 V C 3.350 179.446 176.094 0.004 0.000 1.049 178 V CA 2.067 64.367 62.300 0.001 0.000 1.024 178 V CB -1.111 30.747 31.823 0.057 0.000 0.648 178 V HN 0.482 nan 8.190 nan 0.000 0.447 179 A N 0.128 122.928 122.820 -0.033 0.000 1.883 179 A HA -0.305 4.015 4.320 0.001 0.000 0.217 179 A C 2.419 179.982 177.584 -0.035 0.000 1.186 179 A CA 2.348 54.368 52.037 -0.027 0.000 0.624 179 A CB -0.642 18.334 19.000 -0.041 0.000 0.822 179 A HN 0.494 nan 8.150 nan 0.000 0.444 180 R N -0.569 119.878 120.500 -0.088 0.000 2.105 180 R HA -0.104 4.237 4.340 0.001 0.000 0.239 180 R C 1.916 178.243 176.300 0.045 0.000 1.135 180 R CA 1.714 57.729 56.100 -0.142 0.000 0.967 180 R CB -0.387 29.645 30.300 -0.448 0.000 0.861 180 R HN 0.331 nan 8.270 nan 0.000 0.442 181 V N 0.715 120.741 119.914 0.187 0.000 2.358 181 V HA -0.210 3.911 4.120 0.001 0.000 0.246 181 V C 2.266 178.441 176.094 0.135 0.000 1.047 181 V CA 1.917 64.369 62.300 0.254 0.000 1.035 181 V CB -0.483 31.480 31.823 0.233 0.000 0.658 181 V HN 0.369 nan 8.190 nan 0.000 0.452 182 R N 0.647 121.198 120.500 0.084 0.000 2.193 182 R HA -0.122 4.218 4.340 0.001 0.000 0.229 182 R C 2.247 178.572 176.300 0.042 0.000 1.110 182 R CA 1.586 57.720 56.100 0.056 0.000 0.988 182 R CB -0.220 30.103 30.300 0.039 0.000 0.871 182 R HN 0.616 nan 8.270 nan 0.000 0.458 183 K N -1.661 118.759 120.400 0.033 0.000 2.373 183 K HA 0.247 4.567 4.320 0.001 0.000 0.200 183 K C 1.179 177.795 176.600 0.028 0.000 1.054 183 K CA 0.338 56.637 56.287 0.021 0.000 1.065 183 K CB 0.608 33.108 32.500 0.000 0.000 0.886 183 K HN -0.039 nan 8.250 nan 0.000 0.546 184 S N 0.775 116.507 115.700 0.053 0.000 2.593 184 S HA 0.201 4.671 4.470 0.001 0.000 0.217 184 S C 1.033 175.677 174.600 0.073 0.000 0.966 184 S CA 0.637 58.878 58.200 0.070 0.000 0.914 184 S CB -0.107 63.171 63.200 0.130 0.000 0.776 184 S HN 0.951 nan 8.310 nan 0.000 0.523 185 K N 0.579 121.016 120.400 0.061 0.000 3.156 185 K HA -0.148 4.173 4.320 0.001 0.000 0.266 185 K C 1.219 177.853 176.600 0.057 0.000 0.966 185 K CA 1.301 57.619 56.287 0.051 0.000 0.719 185 K CB -2.902 29.621 32.500 0.038 0.000 1.333 185 K HN 1.397 nan 8.250 nan 0.000 0.468 186 G N -1.251 107.593 108.800 0.074 0.000 2.195 186 G HA2 -0.270 3.691 3.960 0.001 0.000 0.246 186 G HA3 -0.270 3.691 3.960 0.001 0.000 0.246 186 G C 0.956 175.905 174.900 0.082 0.000 0.984 186 G CA 0.638 45.778 45.100 0.068 0.000 0.633 186 G HN 0.810 nan 8.290 nan 0.000 0.525 187 K N -0.634 119.829 120.400 0.104 0.000 2.487 187 K HA 0.219 4.540 4.320 0.001 0.000 0.192 187 K C -0.121 176.607 176.600 0.212 0.000 1.027 187 K CA 0.161 56.521 56.287 0.123 0.000 1.054 187 K CB 0.224 32.785 32.500 0.101 0.000 0.824 187 K HN 0.566 nan 8.250 nan 0.000 0.510 188 Y N 0.171 120.512 120.300 0.068 0.000 2.361 188 Y HA 0.413 4.963 4.550 0.001 0.000 0.328 188 Y C -1.514 174.460 175.900 0.123 0.000 1.044 188 Y CA -1.354 56.802 58.100 0.093 0.000 1.085 188 Y CB 1.453 39.953 38.460 0.066 0.000 1.194 188 Y HN -0.051 nan 8.280 nan 0.000 0.438 189 A N 5.762 128.328 122.820 -0.422 0.000 2.287 189 A HA 0.524 4.844 4.320 0.001 0.000 0.317 189 A C -2.129 175.204 177.584 -0.418 0.000 1.220 189 A CA -0.519 51.362 52.037 -0.259 0.000 0.835 189 A CB 0.259 19.188 19.000 -0.119 0.000 1.180 189 A HN 0.667 nan 8.150 nan 0.000 0.500 190 Y N 2.926 123.054 120.300 -0.287 0.000 2.320 190 Y HA 0.563 5.114 4.550 0.001 0.000 0.334 190 Y C -0.685 175.220 175.900 0.007 0.000 1.055 190 Y CA -1.082 56.950 58.100 -0.113 0.000 1.143 190 Y CB 0.973 39.507 38.460 0.123 0.000 1.193 190 Y HN 0.544 nan 8.280 nan 0.000 0.477 191 L N 8.548 129.589 121.223 -0.302 0.000 2.262 191 L HA 0.522 4.862 4.340 0.001 0.000 0.288 191 L C -0.616 175.944 176.870 -0.517 0.000 1.035 191 L CA -0.453 54.242 54.840 -0.241 0.000 0.820 191 L CB 0.450 42.543 42.059 0.058 0.000 1.204 191 L HN 0.658 nan 8.230 nan 0.000 0.424 192 L N -0.235 120.745 121.223 -0.405 0.000 2.491 192 L HA 0.625 4.965 4.340 0.001 0.000 0.254 192 L C -0.789 175.999 176.870 -0.138 0.000 1.048 192 L CA -1.097 53.548 54.840 -0.325 0.000 0.855 192 L CB 1.849 43.682 42.059 -0.377 0.000 1.466 192 L HN 0.335 nan 8.230 nan 0.000 0.409 193 E N 0.854 121.014 120.200 -0.067 0.000 2.415 193 E HA 0.037 4.387 4.350 0.001 0.000 0.263 193 E C 0.946 177.555 176.600 0.014 0.000 0.995 193 E CA 0.495 56.867 56.400 -0.047 0.000 0.915 193 E CB 1.206 30.917 29.700 0.018 0.000 0.951 193 E HN 0.768 nan 8.360 nan 0.000 0.449 194 S N 2.147 117.825 115.700 -0.036 0.000 2.392 194 S HA -0.301 4.169 4.470 0.001 0.000 0.232 194 S C 1.991 176.661 174.600 0.116 0.000 1.041 194 S CA 2.004 60.212 58.200 0.014 0.000 1.026 194 S CB -0.901 62.272 63.200 -0.045 0.000 0.845 194 S HN 0.746 nan 8.310 nan 0.000 0.465 195 T N -0.279 114.359 114.554 0.141 0.000 2.708 195 T HA -0.108 4.243 4.350 0.001 0.000 0.266 195 T C 1.713 176.733 174.700 0.534 0.000 1.037 195 T CA 1.568 63.862 62.100 0.322 0.000 1.146 195 T CB -0.587 68.516 68.868 0.393 0.000 0.865 195 T HN 0.339 nan 8.240 nan 0.000 0.435 196 M N 2.305 122.153 119.600 0.413 0.000 2.175 196 M HA 0.095 4.575 4.480 0.001 0.000 0.264 196 M C 1.987 178.479 176.300 0.320 0.000 1.063 196 M CA 1.252 56.774 55.300 0.369 0.000 1.119 196 M CB -1.191 31.599 32.600 0.317 0.000 1.377 196 M HN 0.212 nan 8.290 nan 0.000 0.415 197 N N 0.447 119.295 118.700 0.247 0.000 2.104 197 N HA -0.178 4.562 4.740 0.001 0.000 0.190 197 N C 1.521 177.163 175.510 0.220 0.000 1.024 197 N CA 1.846 55.014 53.050 0.196 0.000 0.853 197 N CB -0.153 38.410 38.487 0.126 0.000 1.008 197 N HN 0.585 nan 8.380 nan 0.000 0.424 198 E N -1.326 119.049 120.200 0.292 0.000 2.106 198 E HA -0.194 4.156 4.350 0.001 0.000 0.192 198 E C 1.602 178.423 176.600 0.368 0.000 0.984 198 E CA 0.791 57.405 56.400 0.356 0.000 0.806 198 E CB -0.204 29.757 29.700 0.435 0.000 0.750 198 E HN 0.434 nan 8.360 nan 0.000 0.458 199 Y N 1.492 121.917 120.300 0.209 0.000 2.114 199 Y HA -0.223 4.327 4.550 0.001 0.000 0.284 199 Y C 1.990 177.851 175.900 -0.065 0.000 1.143 199 Y CA 1.264 59.270 58.100 -0.158 0.000 1.135 199 Y CB -0.151 38.027 38.460 -0.471 0.000 0.980 199 Y HN -0.040 nan 8.280 nan 0.000 0.499 200 I N 0.892 121.436 120.570 -0.044 0.000 2.264 200 I HA -0.303 3.868 4.170 0.001 0.000 0.248 200 I C 2.365 178.428 176.117 -0.089 0.000 1.111 200 I CA 1.849 63.088 61.300 -0.101 0.000 1.382 200 I CB -1.451 36.595 38.000 0.077 0.000 1.060 200 I HN 0.432 nan 8.210 nan 0.000 0.418 201 E N 0.465 120.668 120.200 0.005 0.000 2.333 201 E HA -0.203 4.147 4.350 0.001 0.000 0.198 201 E C 1.407 178.011 176.600 0.006 0.000 1.007 201 E CA 0.710 57.132 56.400 0.036 0.000 0.845 201 E CB 0.256 30.017 29.700 0.102 0.000 0.766 201 E HN 0.436 nan 8.360 nan 0.000 0.507 202 Q N 0.200 119.957 119.800 -0.072 0.000 2.220 202 Q HA 0.141 4.481 4.340 0.001 0.000 0.205 202 Q C -0.264 175.620 176.000 -0.194 0.000 0.865 202 Q CA 0.155 55.908 55.803 -0.083 0.000 0.960 202 Q CB 0.816 29.520 28.738 -0.057 0.000 1.097 202 Q HN 0.054 nan 8.270 nan 0.000 0.493 203 R N 0.422 120.781 120.500 -0.234 0.000 2.807 203 R HA 0.443 4.783 4.340 0.001 0.000 0.276 203 R C -0.043 176.194 176.300 -0.106 0.000 0.979 203 R CA -0.706 55.262 56.100 -0.219 0.000 0.928 203 R CB 1.539 31.628 30.300 -0.352 0.000 1.191 203 R HN -0.060 nan 8.270 nan 0.000 0.471 204 K N 2.261 122.619 120.400 -0.070 0.000 2.319 204 K HA 0.087 4.407 4.320 0.001 0.000 0.265 204 K C -1.264 175.320 176.600 -0.027 0.000 1.000 204 K CA -1.045 55.222 56.287 -0.034 0.000 0.943 204 K CB 0.483 32.971 32.500 -0.020 0.000 0.950 204 K HN 0.328 nan 8.250 nan 0.000 0.485 205 P HA 0.026 nan 4.420 nan 0.000 0.247 205 P C -0.531 176.769 177.300 -0.000 0.000 1.225 205 P CA 0.174 63.273 63.100 -0.002 0.000 0.768 205 P CB -0.267 31.436 31.700 0.005 0.000 1.020 206 c N 0.782 119.379 118.600 -0.006 0.000 4.432 206 c HA -0.114 4.456 4.570 0.001 0.000 0.294 206 c C 1.092 175.191 174.090 0.015 0.000 1.398 206 c CA 0.866 57.196 56.329 0.002 0.000 1.988 206 c CB -3.085 39.427 42.510 0.003 0.000 1.251 206 c HN 0.510 nan 8.230 nan 0.000 0.791 207 D N 0.190 120.602 120.400 0.020 0.000 2.388 207 D HA 0.185 4.825 4.640 0.001 0.000 0.221 207 D C 0.558 176.882 176.300 0.040 0.000 1.133 207 D CA 0.851 54.868 54.000 0.028 0.000 0.831 207 D CB 0.029 40.845 40.800 0.027 0.000 0.962 207 D HN 0.735 nan 8.370 nan 0.000 0.502 208 T N -2.142 112.439 114.554 0.045 0.000 2.916 208 T HA 0.731 5.081 4.350 0.001 0.000 0.292 208 T C -0.082 174.654 174.700 0.060 0.000 1.064 208 T CA -0.999 61.138 62.100 0.062 0.000 1.011 208 T CB 2.356 71.273 68.868 0.082 0.000 1.152 208 T HN 0.243 nan 8.240 nan 0.000 0.510 209 M N -0.213 119.426 119.600 0.066 0.000 2.534 209 M HA 0.566 5.047 4.480 0.001 0.000 0.280 209 M C -1.511 174.827 176.300 0.063 0.000 1.217 209 M CA -1.072 54.266 55.300 0.063 0.000 0.893 209 M CB 2.342 34.971 32.600 0.048 0.000 1.730 209 M HN 0.705 nan 8.290 nan 0.000 0.483 210 K N 2.601 123.040 120.400 0.064 0.000 2.276 210 K HA 0.583 4.904 4.320 0.001 0.000 0.285 210 K C -1.134 175.487 176.600 0.034 0.000 1.062 210 K CA -0.569 55.750 56.287 0.054 0.000 0.918 210 K CB 0.962 33.500 32.500 0.064 0.000 1.055 210 K HN 0.692 nan 8.250 nan 0.000 0.477 211 V N 1.059 120.986 119.914 0.022 0.000 2.555 211 V HA 0.862 4.982 4.120 0.001 0.000 0.302 211 V C 0.198 176.294 176.094 0.003 0.000 1.038 211 V CA 0.105 62.412 62.300 0.012 0.000 0.887 211 V CB 0.640 32.468 31.823 0.007 0.000 0.991 211 V HN 1.087 nan 8.190 nan 0.000 0.434 212 G N 2.644 111.445 108.800 0.002 0.000 2.828 212 G HA2 0.315 4.276 3.960 0.001 0.000 0.463 212 G HA3 0.315 4.276 3.960 0.001 0.000 0.463 212 G C 0.213 175.112 174.900 -0.002 0.000 1.394 212 G CA -0.103 44.997 45.100 -0.000 0.000 0.862 212 G HN 2.013 nan 8.290 nan 0.000 0.540 213 G N -0.400 108.399 108.800 -0.001 0.000 2.588 213 G HA2 0.518 4.478 3.960 0.001 0.000 0.281 213 G HA3 0.518 4.478 3.960 0.001 0.000 0.281 213 G C 0.166 175.056 174.900 -0.017 0.000 1.236 213 G CA -0.115 44.979 45.100 -0.009 0.000 0.969 213 G HN 0.853 nan 8.290 nan 0.000 0.504 214 N N -0.910 117.765 118.700 -0.042 0.000 2.513 214 N HA 0.165 4.906 4.740 0.001 0.000 0.274 214 N C 1.032 176.498 175.510 -0.074 0.000 1.189 214 N CA -0.645 52.354 53.050 -0.085 0.000 0.975 214 N CB 1.595 40.005 38.487 -0.129 0.000 1.157 214 N HN 0.124 nan 8.380 nan 0.000 0.465 215 L N 0.172 121.304 121.223 -0.152 0.000 2.418 215 L HA 0.062 4.403 4.340 0.001 0.000 0.218 215 L C 0.520 177.248 176.870 -0.237 0.000 1.125 215 L CA 1.087 55.844 54.840 -0.137 0.000 0.835 215 L CB -0.695 41.123 42.059 -0.401 0.000 0.953 215 L HN 0.661 nan 8.230 nan 0.000 0.454 216 D N -4.067 116.117 120.400 -0.359 0.000 2.779 216 D HA 0.290 4.930 4.640 0.001 0.000 0.331 216 D C -0.909 175.231 176.300 -0.267 0.000 1.331 216 D CA -0.675 53.134 54.000 -0.318 0.000 0.866 216 D CB 0.940 41.383 40.800 -0.595 0.000 1.409 216 D HN -0.274 nan 8.370 nan 0.000 0.486 217 S N -0.326 115.245 115.700 -0.216 0.000 2.774 217 S HA 0.567 5.038 4.470 0.001 0.000 0.297 217 S C -0.555 173.916 174.600 -0.215 0.000 1.143 217 S CA -0.957 57.124 58.200 -0.199 0.000 1.090 217 S CB 0.985 64.103 63.200 -0.137 0.000 1.019 217 S HN 0.380 nan 8.310 nan 0.000 0.482 218 K N 1.077 121.315 120.400 -0.271 0.000 2.208 218 K HA 0.889 5.210 4.320 0.001 0.000 0.241 218 K C 0.042 176.439 176.600 -0.338 0.000 1.087 218 K CA -1.089 55.028 56.287 -0.283 0.000 0.883 218 K CB 0.869 33.186 32.500 -0.304 0.000 1.360 218 K HN 0.627 nan 8.250 nan 0.000 0.496 219 G N -0.004 108.576 108.800 -0.366 0.000 2.718 219 G HA2 0.518 4.479 3.960 0.001 0.000 0.295 219 G HA3 0.518 4.479 3.960 0.001 0.000 0.295 219 G C -1.817 172.834 174.900 -0.416 0.000 1.421 219 G CA -0.486 44.352 45.100 -0.436 0.000 0.902 219 G HN 0.177 nan 8.290 nan 0.000 0.501 220 Y N -0.005 119.963 120.300 -0.553 0.000 2.310 220 Y HA 0.697 5.248 4.550 0.001 0.000 0.326 220 Y C 0.958 176.430 175.900 -0.714 0.000 1.151 220 Y CA -0.732 56.969 58.100 -0.666 0.000 1.195 220 Y CB 2.014 39.897 38.460 -0.961 0.000 1.210 220 Y HN 0.729 nan 8.280 nan 0.000 0.483 221 G N 2.298 111.073 108.800 -0.041 0.000 2.619 221 G HA2 0.581 4.541 3.960 0.001 0.000 0.296 221 G HA3 0.581 4.541 3.960 0.001 0.000 0.296 221 G C -1.545 173.704 174.900 0.580 0.000 1.334 221 G CA -0.864 44.401 45.100 0.274 0.000 0.934 221 G HN 0.355 nan 8.290 nan 0.000 0.476 222 I N 1.342 122.216 120.570 0.507 0.000 2.416 222 I HA 0.465 4.635 4.170 0.001 0.000 0.288 222 I C 0.772 176.982 176.117 0.155 0.000 1.051 222 I CA -0.645 60.831 61.300 0.293 0.000 1.375 222 I CB 0.749 38.850 38.000 0.168 0.000 1.407 222 I HN 0.529 nan 8.210 nan 0.000 0.516 223 A N 5.725 128.532 122.820 -0.022 0.000 2.325 223 A HA 0.862 5.182 4.320 0.001 0.000 0.333 223 A C 0.085 177.521 177.584 -0.247 0.000 1.155 223 A CA -0.363 51.481 52.037 -0.322 0.000 0.814 223 A CB 1.116 19.724 19.000 -0.652 0.000 1.206 223 A HN 0.782 nan 8.150 nan 0.000 0.482 224 T N -0.261 114.128 114.554 -0.275 0.000 2.906 224 T HA 0.732 5.082 4.350 0.001 0.000 0.295 224 T C -3.140 171.417 174.700 -0.240 0.000 1.075 224 T CA -2.062 59.911 62.100 -0.212 0.000 1.005 224 T CB 1.442 70.219 68.868 -0.151 0.000 1.136 224 T HN 0.304 nan 8.240 nan 0.000 0.498 225 P HA 0.203 nan 4.420 nan 0.000 0.268 225 P C -0.475 176.714 177.300 -0.184 0.000 1.208 225 P CA -0.425 62.551 63.100 -0.207 0.000 0.777 225 P CB 0.338 31.939 31.700 -0.165 0.000 0.875 226 K N 1.985 122.273 120.400 -0.187 0.000 2.453 226 K HA 0.249 4.570 4.320 0.001 0.000 0.280 226 K C 1.311 177.848 176.600 -0.104 0.000 1.045 226 K CA 1.545 57.745 56.287 -0.145 0.000 1.059 226 K CB -1.255 31.163 32.500 -0.138 0.000 0.901 226 K HN 0.690 nan 8.250 nan 0.000 0.475 227 G N 2.173 110.922 108.800 -0.085 0.000 2.199 227 G HA2 -0.306 3.655 3.960 0.001 0.000 0.254 227 G HA3 -0.306 3.655 3.960 0.001 0.000 0.254 227 G C 0.224 175.087 174.900 -0.061 0.000 0.982 227 G CA 0.387 45.450 45.100 -0.063 0.000 0.632 227 G HN 0.820 nan 8.290 nan 0.000 0.529 228 S N 0.793 116.446 115.700 -0.079 0.000 2.593 228 S HA 0.348 4.818 4.470 0.001 0.000 0.300 228 S C 1.980 176.545 174.600 -0.058 0.000 1.267 228 S CA 1.077 59.231 58.200 -0.077 0.000 1.065 228 S CB 0.622 63.762 63.200 -0.101 0.000 0.807 228 S HN 1.608 nan 8.310 nan 0.000 0.499 229 S N 4.763 120.434 115.700 -0.048 0.000 2.474 229 S HA -0.104 4.366 4.470 0.001 0.000 0.235 229 S C 1.598 176.182 174.600 -0.026 0.000 0.997 229 S CA 0.696 58.877 58.200 -0.030 0.000 0.949 229 S CB -0.359 62.828 63.200 -0.023 0.000 0.766 229 S HN 0.706 nan 8.310 nan 0.000 0.517 230 L N 2.477 123.671 121.223 -0.047 0.000 2.376 230 L HA 0.309 4.649 4.340 0.001 0.000 0.219 230 L C 2.177 179.034 176.870 -0.023 0.000 1.133 230 L CA 1.189 56.002 54.840 -0.045 0.000 0.816 230 L CB -1.242 40.746 42.059 -0.119 0.000 0.933 230 L HN 0.341 nan 8.230 nan 0.000 0.449 231 G N -0.277 108.503 108.800 -0.033 0.000 2.446 231 G HA2 -0.397 3.564 3.960 0.001 0.000 0.217 231 G HA3 -0.397 3.564 3.960 0.001 0.000 0.217 231 G C 1.468 176.373 174.900 0.008 0.000 1.168 231 G CA 0.898 45.987 45.100 -0.019 0.000 0.771 231 G HN 0.534 nan 8.290 nan 0.000 0.551 232 N N 1.022 119.727 118.700 0.009 0.000 2.058 232 N HA -0.021 4.720 4.740 0.001 0.000 0.191 232 N C 2.404 177.932 175.510 0.031 0.000 1.037 232 N CA 1.972 55.033 53.050 0.018 0.000 0.848 232 N CB -0.419 38.077 38.487 0.014 0.000 1.021 232 N HN 0.242 nan 8.380 nan 0.000 0.422 233 A N -0.017 122.827 122.820 0.041 0.000 1.902 233 A HA -0.074 4.246 4.320 0.001 0.000 0.217 233 A C 2.444 180.068 177.584 0.066 0.000 1.181 233 A CA 1.626 53.699 52.037 0.059 0.000 0.623 233 A CB -0.974 18.077 19.000 0.084 0.000 0.818 233 A HN 0.212 nan 8.150 nan 0.000 0.443 234 V N 0.836 120.794 119.914 0.073 0.000 2.343 234 V HA -0.282 3.839 4.120 0.001 0.000 0.247 234 V C 2.461 178.588 176.094 0.054 0.000 1.051 234 V CA 2.404 64.749 62.300 0.075 0.000 1.036 234 V CB -1.092 30.774 31.823 0.071 0.000 0.654 234 V HN 0.788 nan 8.190 nan 0.000 0.451 235 N N 0.316 119.046 118.700 0.050 0.000 2.069 235 N HA -0.159 4.582 4.740 0.001 0.000 0.191 235 N C 1.654 177.183 175.510 0.033 0.000 1.031 235 N CA 1.719 54.800 53.050 0.052 0.000 0.852 235 N CB -0.310 38.204 38.487 0.046 0.000 1.018 235 N HN 0.459 nan 8.380 nan 0.000 0.423 236 L N -0.455 120.782 121.223 0.023 0.000 2.141 236 L HA -0.035 4.306 4.340 0.001 0.000 0.209 236 L C 2.428 179.283 176.870 -0.025 0.000 1.094 236 L CA 1.041 55.885 54.840 0.006 0.000 0.763 236 L CB -0.630 41.438 42.059 0.014 0.000 0.908 236 L HN 0.246 nan 8.230 nan 0.000 0.437 237 A N -0.139 122.662 122.820 -0.031 0.000 1.898 237 A HA -0.115 4.205 4.320 0.001 0.000 0.216 237 A C 2.359 179.866 177.584 -0.129 0.000 1.181 237 A CA 1.494 53.458 52.037 -0.121 0.000 0.620 237 A CB -0.700 18.262 19.000 -0.064 0.000 0.819 237 A HN 0.168 nan 8.150 nan 0.000 0.442 238 V N 0.281 120.176 119.914 -0.033 0.000 2.295 238 V HA -0.265 3.856 4.120 0.001 0.000 0.246 238 V C 2.571 178.671 176.094 0.009 0.000 1.049 238 V CA 2.007 64.317 62.300 0.017 0.000 1.024 238 V CB -0.777 31.108 31.823 0.102 0.000 0.648 238 V HN 0.574 nan 8.190 nan 0.000 0.447 239 L N -0.469 120.756 121.223 0.003 0.000 2.083 239 L HA -0.205 4.135 4.340 0.001 0.000 0.209 239 L C 2.573 179.428 176.870 -0.025 0.000 1.083 239 L CA 1.791 56.631 54.840 0.000 0.000 0.752 239 L CB -0.608 41.453 42.059 0.003 0.000 0.899 239 L HN 0.306 nan 8.230 nan 0.000 0.433 240 K N 0.613 120.975 120.400 -0.064 0.000 2.001 240 K HA -0.149 4.171 4.320 0.001 0.000 0.208 240 K C 2.188 178.727 176.600 -0.101 0.000 1.048 240 K CA 1.180 57.414 56.287 -0.090 0.000 0.932 240 K CB -0.082 32.326 32.500 -0.153 0.000 0.715 240 K HN 0.172 nan 8.250 nan 0.000 0.437 241 L N 1.100 122.231 121.223 -0.152 0.000 2.043 241 L HA -0.255 4.086 4.340 0.001 0.000 0.212 241 L C 2.363 179.219 176.870 -0.022 0.000 1.075 241 L CA 1.357 56.134 54.840 -0.105 0.000 0.752 241 L CB -0.610 41.381 42.059 -0.113 0.000 0.891 241 L HN 0.343 nan 8.230 nan 0.000 0.432 242 N N 0.275 118.975 118.700 0.001 0.000 2.142 242 N HA -0.186 4.554 4.740 0.001 0.000 0.186 242 N C 1.716 177.236 175.510 0.018 0.000 1.023 242 N CA 1.376 54.445 53.050 0.031 0.000 0.852 242 N CB 0.051 38.565 38.487 0.045 0.000 0.998 242 N HN 0.310 nan 8.380 nan 0.000 0.424 243 E N -0.341 119.861 120.200 0.004 0.000 2.204 243 E HA -0.112 4.239 4.350 0.001 0.000 0.194 243 E C 1.468 178.073 176.600 0.007 0.000 0.989 243 E CA 0.568 56.971 56.400 0.004 0.000 0.824 243 E CB -0.034 29.666 29.700 -0.001 0.000 0.756 243 E HN 0.549 nan 8.360 nan 0.000 0.477 244 Q N -0.672 119.132 119.800 0.005 0.000 2.444 244 Q HA 0.034 4.375 4.340 0.001 0.000 0.206 244 Q C 1.028 177.041 176.000 0.021 0.000 0.948 244 Q CA 0.446 56.258 55.803 0.014 0.000 0.946 244 Q CB 0.665 29.413 28.738 0.017 0.000 1.027 244 Q HN 0.411 nan 8.270 nan 0.000 0.513 245 G N 0.932 109.746 108.800 0.024 0.000 2.179 245 G HA2 -0.318 3.642 3.960 0.001 0.000 0.260 245 G HA3 -0.318 3.642 3.960 0.001 0.000 0.260 245 G C 0.557 175.483 174.900 0.044 0.000 0.977 245 G CA 0.436 45.556 45.100 0.033 0.000 0.641 245 G HN 0.427 nan 8.290 nan 0.000 0.533 246 L N 0.086 121.332 121.223 0.038 0.000 2.141 246 L HA 0.227 4.568 4.340 0.001 0.000 0.209 246 L C 2.790 179.693 176.870 0.054 0.000 1.094 246 L CA 1.603 56.467 54.840 0.040 0.000 0.763 246 L CB -0.180 41.896 42.059 0.028 0.000 0.908 246 L HN 0.406 nan 8.230 nan 0.000 0.437 247 L N -0.675 120.590 121.223 0.069 0.000 2.141 247 L HA -0.201 4.140 4.340 0.001 0.000 0.209 247 L C 2.085 179.061 176.870 0.178 0.000 1.094 247 L CA 1.016 55.934 54.840 0.129 0.000 0.763 247 L CB -0.695 41.464 42.059 0.167 0.000 0.908 247 L HN 0.327 nan 8.230 nan 0.000 0.437 248 D N 0.507 120.981 120.400 0.123 0.000 2.149 248 D HA -0.143 4.498 4.640 0.001 0.000 0.201 248 D C 2.418 178.800 176.300 0.138 0.000 0.972 248 D CA 1.648 55.718 54.000 0.117 0.000 0.835 248 D CB 0.150 40.995 40.800 0.075 0.000 0.966 248 D HN 0.292 nan 8.370 nan 0.000 0.476 249 K N 1.211 121.681 120.400 0.115 0.000 2.097 249 K HA -0.037 4.284 4.320 0.001 0.000 0.205 249 K C 2.284 178.977 176.600 0.154 0.000 1.050 249 K CA 0.492 56.845 56.287 0.110 0.000 0.938 249 K CB -1.094 31.449 32.500 0.072 0.000 0.718 249 K HN 0.142 nan 8.250 nan 0.000 0.442 250 L N -0.062 121.272 121.223 0.184 0.000 2.046 250 L HA -0.175 4.165 4.340 0.001 0.000 0.208 250 L C 2.935 180.149 176.870 0.574 0.000 1.077 250 L CA 1.951 56.965 54.840 0.290 0.000 0.747 250 L CB -0.168 41.918 42.059 0.045 0.000 0.896 250 L HN 0.480 nan 8.230 nan 0.000 0.432 251 K N -0.048 120.647 120.400 0.492 0.000 2.057 251 K HA -0.146 4.175 4.320 0.001 0.000 0.206 251 K C 1.899 178.709 176.600 0.350 0.000 1.050 251 K CA 1.162 57.648 56.287 0.332 0.000 0.935 251 K CB 0.089 32.533 32.500 -0.093 0.000 0.715 251 K HN 0.264 nan 8.250 nan 0.000 0.439 252 N N 1.288 120.170 118.700 0.304 0.000 2.166 252 N HA -0.194 4.547 4.740 0.001 0.000 0.186 252 N C 1.603 177.259 175.510 0.242 0.000 1.019 252 N CA 1.116 54.368 53.050 0.338 0.000 0.856 252 N CB -0.094 38.544 38.487 0.252 0.000 0.993 252 N HN 0.316 nan 8.380 nan 0.000 0.426 253 K N 0.106 120.599 120.400 0.155 0.000 2.002 253 K HA -0.132 4.189 4.320 0.001 0.000 0.209 253 K C 1.530 178.042 176.600 -0.148 0.000 1.048 253 K CA 1.247 57.485 56.287 -0.082 0.000 0.930 253 K CB -0.176 32.164 32.500 -0.267 0.000 0.714 253 K HN 0.153 nan 8.250 nan 0.000 0.438 254 W N -0.862 120.616 121.300 0.296 0.000 2.905 254 W HA 0.059 4.719 4.660 0.001 0.000 0.251 254 W C 1.794 178.390 176.519 0.129 0.000 1.305 254 W CA -0.585 56.889 57.345 0.216 0.000 1.465 254 W CB 0.140 29.748 29.460 0.247 0.000 1.122 254 W HN 0.225 nan 8.180 nan 0.000 0.659 255 W N -2.302 119.023 121.300 0.043 0.000 3.103 255 W HA -0.016 4.645 4.660 0.001 0.000 0.258 255 W C 1.528 177.843 176.519 -0.340 0.000 1.001 255 W CA 0.581 57.779 57.345 -0.244 0.000 1.940 255 W CB -0.858 28.114 29.460 -0.814 0.000 1.116 255 W HN -0.190 nan 8.180 nan 0.000 0.600 256 Y N 0.745 121.273 120.300 0.380 0.000 2.476 256 Y HA -0.006 4.544 4.550 0.001 0.000 0.283 256 Y C 1.983 177.954 175.900 0.118 0.000 1.109 256 Y CA 0.281 58.504 58.100 0.205 0.000 1.246 256 Y CB -1.070 37.492 38.460 0.170 0.000 1.068 256 Y HN -0.158 nan 8.280 nan 0.000 0.552 257 D N 1.010 121.534 120.400 0.206 0.000 2.123 257 D HA -0.133 4.507 4.640 0.001 0.000 0.196 257 D C 1.888 178.226 176.300 0.063 0.000 0.992 257 D CA 2.105 56.167 54.000 0.103 0.000 0.833 257 D CB -0.080 40.737 40.800 0.030 0.000 0.954 257 D HN 0.412 nan 8.370 nan 0.000 0.455 258 K N 0.906 121.334 120.400 0.047 0.000 2.493 258 K HA 0.417 4.738 4.320 0.001 0.000 0.207 258 K C 0.874 177.496 176.600 0.037 0.000 1.033 258 K CA 0.267 56.570 56.287 0.027 0.000 1.161 258 K CB -0.248 32.254 32.500 0.004 0.000 0.873 258 K HN 0.203 nan 8.250 nan 0.000 0.491 259 G N 1.499 110.343 108.800 0.072 0.000 2.391 259 G HA2 0.203 4.163 3.960 0.001 0.000 0.234 259 G HA3 0.203 4.163 3.960 0.001 0.000 0.234 259 G C 0.369 175.288 174.900 0.032 0.000 1.284 259 G CA 0.260 45.399 45.100 0.064 0.000 0.873 259 G HN 0.680 nan 8.290 nan 0.000 0.549 260 E N 0.359 120.560 120.200 0.002 0.000 2.734 260 E HA 0.197 4.548 4.350 0.001 0.000 0.211 260 E C 0.285 176.886 176.600 0.002 0.000 0.991 260 E CA -0.351 56.048 56.400 -0.001 0.000 1.065 260 E CB 0.240 29.929 29.700 -0.018 0.000 1.047 260 E HN 0.314 nan 8.360 nan 0.000 0.470 261 c N 0.815 119.424 118.600 0.016 0.000 3.386 261 c HA 0.539 5.110 4.570 0.001 0.000 0.279 261 c C 1.198 175.306 174.090 0.029 0.000 1.508 261 c CA 0.042 56.383 56.329 0.019 0.000 1.801 261 c CB -0.327 42.194 42.510 0.017 0.000 2.798 261 c HN 0.757 nan 8.230 nan 0.000 0.605 262 G N 0.000 108.821 108.800 0.035 0.000 5.446 262 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 262 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 262 G CA 0.000 45.120 45.100 0.033 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925