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 3o28_1_A 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 ATPKGSSLGT PVNLAVLKLS EQGVLDKLKN 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 0.000 175.527 175.510 0.028 0.000 1.280 3 N CA 0.000 53.071 53.050 0.034 0.000 0.885 3 N CB 0.000 38.505 38.487 0.030 0.000 1.341 4 K N 0.966 121.380 120.400 0.023 0.000 2.259 4 K HA 0.597 4.902 4.320 -0.024 0.000 0.249 4 K C -0.935 175.683 176.600 0.030 0.000 0.942 4 K CA -0.275 56.021 56.287 0.016 0.000 0.816 4 K CB 1.851 34.348 32.500 -0.005 0.000 1.155 4 K HN 0.587 nan 8.250 nan 0.000 0.428 5 T N 1.839 116.415 114.554 0.036 0.000 2.888 5 T HA 0.056 4.392 4.350 -0.024 0.000 0.301 5 T C -0.048 174.672 174.700 0.033 0.000 1.001 5 T CA -0.313 61.824 62.100 0.062 0.000 1.147 5 T CB 0.460 69.356 68.868 0.046 0.000 0.931 5 T HN 0.166 nan 8.240 nan 0.000 0.541 6 V N 5.063 125.007 119.914 0.050 0.000 2.488 6 V HA 0.151 4.256 4.120 -0.024 0.000 0.277 6 V C 0.401 176.507 176.094 0.020 0.000 1.046 6 V CA -0.530 61.725 62.300 -0.076 0.000 0.986 6 V CB 1.287 32.871 31.823 -0.398 0.000 0.989 6 V HN 0.653 nan 8.190 nan 0.000 0.475 7 V N 6.732 126.632 119.914 -0.024 0.000 2.368 7 V HA 0.244 4.349 4.120 -0.024 0.000 0.266 7 V C 0.111 176.197 176.094 -0.013 0.000 1.045 7 V CA -0.301 62.002 62.300 0.005 0.000 0.899 7 V CB 1.437 33.253 31.823 -0.012 0.000 1.006 7 V HN 0.617 nan 8.190 nan 0.000 0.470 8 V N 4.375 124.307 119.914 0.030 0.000 2.407 8 V HA 0.332 4.437 4.120 -0.024 0.000 0.278 8 V C 0.524 176.600 176.094 -0.030 0.000 1.037 8 V CA -0.225 62.075 62.300 -0.000 0.000 0.900 8 V CB 1.711 33.564 31.823 0.050 0.000 0.983 8 V HN 0.885 nan 8.190 nan 0.000 0.459 9 T N 3.824 118.342 114.554 -0.061 0.000 2.845 9 T HA 0.576 4.911 4.350 -0.024 0.000 0.288 9 T C -0.169 174.468 174.700 -0.105 0.000 0.980 9 T CA 0.137 62.189 62.100 -0.081 0.000 1.071 9 T CB 1.155 69.977 68.868 -0.077 0.000 0.941 9 T HN 0.964 nan 8.240 nan 0.000 0.487 10 T N 3.434 117.903 114.554 -0.143 0.000 2.645 10 T HA 0.700 5.035 4.350 -0.024 0.000 0.300 10 T C -1.732 172.840 174.700 -0.214 0.000 1.210 10 T CA -0.661 61.337 62.100 -0.170 0.000 1.034 10 T CB 1.120 69.885 68.868 -0.172 0.000 1.537 10 T HN 0.677 nan 8.240 nan 0.000 0.492 11 I N 1.119 121.548 120.570 -0.234 0.000 2.769 11 I HA 0.553 4.709 4.170 -0.024 0.000 0.298 11 I C -1.358 174.643 176.117 -0.194 0.000 1.128 11 I CA -1.268 59.876 61.300 -0.261 0.000 1.031 11 I CB 1.812 39.541 38.000 -0.451 0.000 1.235 11 I HN 0.582 nan 8.210 nan 0.000 0.423 12 L N 5.917 127.049 121.223 -0.152 0.000 2.407 12 L HA 0.370 4.696 4.340 -0.024 0.000 0.282 12 L C -0.686 176.158 176.870 -0.044 0.000 1.110 12 L CA 0.345 55.130 54.840 -0.092 0.000 0.863 12 L CB 0.108 42.130 42.059 -0.062 0.000 1.207 12 L HN 0.469 nan 8.230 nan 0.000 0.454 13 E N 2.181 122.373 120.200 -0.014 0.000 2.349 13 E HA 0.280 4.616 4.350 -0.024 0.000 0.290 13 E C -1.243 175.381 176.600 0.039 0.000 0.901 13 E CA -0.367 56.071 56.400 0.065 0.000 0.800 13 E CB 1.427 31.207 29.700 0.134 0.000 1.303 13 E HN 0.377 nan 8.360 nan 0.000 0.397 14 S N 5.668 121.345 115.700 -0.039 0.000 2.565 14 S HA 0.341 4.796 4.470 -0.024 0.000 0.276 14 S C -1.950 172.237 174.600 -0.690 0.000 1.326 14 S CA -0.907 57.107 58.200 -0.310 0.000 1.045 14 S CB 1.026 64.129 63.200 -0.162 0.000 0.918 14 S HN 0.506 nan 8.310 nan 0.000 0.505 15 P HA 0.248 nan 4.420 nan 0.000 0.262 15 P C -0.174 176.584 177.300 -0.903 0.000 1.651 15 P CA -0.188 62.233 63.100 -1.131 0.000 1.119 15 P CB -0.076 30.750 31.700 -1.457 0.000 1.552 16 Y N 0.140 120.183 120.300 -0.429 0.000 2.133 16 Y HA -0.012 4.521 4.550 -0.027 0.000 0.287 16 Y C 1.398 177.119 175.900 -0.298 0.000 1.134 16 Y CA 1.176 59.131 58.100 -0.241 0.000 1.133 16 Y CB -0.261 38.139 38.460 -0.100 0.000 0.987 16 Y HN -0.229 nan 8.280 nan 0.000 0.502 17 V N 1.141 120.996 119.914 -0.097 0.000 2.612 17 V HA 0.370 4.476 4.120 -0.024 0.000 0.301 17 V C -0.667 175.359 176.094 -0.114 0.000 1.059 17 V CA -0.925 61.289 62.300 -0.143 0.000 0.886 17 V CB 1.721 33.449 31.823 -0.159 0.000 1.007 17 V HN 0.087 nan 8.190 nan 0.000 0.426 18 M N 4.734 124.285 119.600 -0.081 0.000 2.501 18 M HA 0.629 5.095 4.480 -0.024 0.000 0.293 18 M C -0.891 175.450 176.300 0.067 0.000 1.192 18 M CA -0.760 54.525 55.300 -0.026 0.000 0.886 18 M CB 2.470 35.036 32.600 -0.056 0.000 1.710 18 M HN 0.357 nan 8.290 nan 0.000 0.457 19 M N 2.246 121.873 119.600 0.045 0.000 2.217 19 M HA 0.247 4.713 4.480 -0.024 0.000 0.352 19 M C -0.173 176.149 176.300 0.036 0.000 1.376 19 M CA 0.255 55.546 55.300 -0.015 0.000 1.107 19 M CB -0.295 32.169 32.600 -0.227 0.000 1.723 19 M HN 0.537 nan 8.290 nan 0.000 0.461 20 K N 1.896 122.329 120.400 0.055 0.000 2.469 20 K HA -0.027 4.279 4.320 -0.024 0.000 0.274 20 K C 1.049 177.740 176.600 0.152 0.000 0.983 20 K CA -0.040 56.305 56.287 0.096 0.000 0.974 20 K CB 0.873 33.419 32.500 0.076 0.000 0.913 20 K HN 0.522 nan 8.250 nan 0.000 0.493 21 K N 1.949 122.420 120.400 0.119 0.000 2.160 21 K HA -0.190 4.116 4.320 -0.024 0.000 0.206 21 K C 0.964 177.607 176.600 0.072 0.000 1.047 21 K CA 1.727 58.082 56.287 0.113 0.000 0.930 21 K CB 0.043 32.585 32.500 0.069 0.000 0.720 21 K HN 0.609 nan 8.250 nan 0.000 0.450 22 N N -0.058 118.667 118.700 0.041 0.000 2.320 22 N HA -0.065 4.660 4.740 -0.024 0.000 0.237 22 N C 0.751 176.220 175.510 -0.069 0.000 1.129 22 N CA 0.037 53.066 53.050 -0.035 0.000 0.854 22 N CB -0.362 38.115 38.487 -0.017 0.000 1.083 22 N HN 0.415 nan 8.380 nan 0.000 0.504 23 H N -0.411 118.629 119.070 -0.049 0.000 2.422 23 H HA 0.076 4.618 4.556 -0.024 0.000 0.298 23 H C 1.058 176.338 175.328 -0.080 0.000 1.098 23 H CA 1.256 57.249 56.048 -0.090 0.000 1.315 23 H CB 0.041 29.730 29.762 -0.122 0.000 1.382 23 H HN 0.056 nan 8.280 nan 0.000 0.523 24 E N 0.519 120.357 120.200 -0.604 0.000 2.333 24 E HA -0.096 4.240 4.350 -0.024 0.000 0.198 24 E C 1.781 178.289 176.600 -0.153 0.000 1.007 24 E CA 0.869 57.075 56.400 -0.323 0.000 0.845 24 E CB -0.125 29.366 29.700 -0.348 0.000 0.766 24 E HN 0.690 nan 8.360 nan 0.000 0.507 25 M N -0.217 119.303 119.600 -0.134 0.000 2.558 25 M HA 0.062 4.528 4.480 -0.024 0.000 0.255 25 M C 0.489 176.757 176.300 -0.054 0.000 1.113 25 M CA 0.433 55.688 55.300 -0.076 0.000 1.097 25 M CB 0.291 32.853 32.600 -0.063 0.000 1.426 25 M HN -0.116 nan 8.290 nan 0.000 0.488 26 L N -0.515 120.676 121.223 -0.054 0.000 2.313 26 L HA 0.502 4.827 4.340 -0.024 0.000 0.268 26 L C -0.062 176.777 176.870 -0.051 0.000 1.010 26 L CA -0.851 53.962 54.840 -0.046 0.000 0.814 26 L CB 1.357 43.388 42.059 -0.047 0.000 1.304 26 L HN -0.044 nan 8.230 nan 0.000 0.441 27 E N 0.123 120.292 120.200 -0.051 0.000 2.312 27 E HA 0.541 4.877 4.350 -0.024 0.000 0.267 27 E C -0.013 176.555 176.600 -0.053 0.000 0.894 27 E CA -0.173 56.199 56.400 -0.046 0.000 0.773 27 E CB 2.244 31.927 29.700 -0.029 0.000 1.241 27 E HN 0.764 nan 8.360 nan 0.000 0.432 28 G N 2.793 111.570 108.800 -0.039 0.000 2.574 28 G HA2 -0.376 3.569 3.960 -0.024 0.000 0.286 28 G HA3 -0.376 3.569 3.960 -0.024 0.000 0.286 28 G C 0.672 175.572 174.900 -0.000 0.000 1.212 28 G CA 0.512 45.605 45.100 -0.011 0.000 0.979 28 G HN 0.583 nan 8.290 nan 0.000 0.557 29 N N 1.314 120.028 118.700 0.025 0.000 2.289 29 N HA -0.023 4.703 4.740 -0.024 0.000 0.184 29 N C 2.052 177.600 175.510 0.063 0.000 1.016 29 N CA 1.588 54.700 53.050 0.104 0.000 0.872 29 N CB -0.303 38.188 38.487 0.007 0.000 0.973 29 N HN 0.763 nan 8.380 nan 0.000 0.433 30 E N 0.508 120.698 120.200 -0.016 0.000 2.265 30 E HA -0.110 4.225 4.350 -0.024 0.000 0.196 30 E C 1.637 178.180 176.600 -0.096 0.000 0.996 30 E CA 0.479 56.862 56.400 -0.028 0.000 0.832 30 E CB -0.074 29.609 29.700 -0.028 0.000 0.756 30 E HN 0.373 nan 8.360 nan 0.000 0.491 31 R N -0.187 120.154 120.500 -0.266 0.000 2.193 31 R HA -0.094 4.232 4.340 -0.024 0.000 0.229 31 R C 0.121 176.126 176.300 -0.492 0.000 1.110 31 R CA 0.932 56.752 56.100 -0.466 0.000 0.988 31 R CB -0.027 29.792 30.300 -0.801 0.000 0.871 31 R HN 0.132 nan 8.270 nan 0.000 0.458 32 Y N -0.025 120.285 120.300 0.016 0.000 2.509 32 Y HA 0.323 4.858 4.550 -0.024 0.000 0.341 32 Y C 0.129 176.025 175.900 -0.005 0.000 1.038 32 Y CA -1.537 56.554 58.100 -0.014 0.000 1.089 32 Y CB 1.371 39.814 38.460 -0.029 0.000 1.241 32 Y HN -0.020 nan 8.280 nan 0.000 0.468 33 E N 0.304 120.573 120.200 0.115 0.000 2.429 33 E HA 0.829 5.164 4.350 -0.024 0.000 0.276 33 E C -0.611 175.792 176.600 -0.329 0.000 0.953 33 E CA -1.083 55.323 56.400 0.011 0.000 0.787 33 E CB 2.680 32.471 29.700 0.152 0.000 1.307 33 E HN 0.906 nan 8.360 nan 0.000 0.458 34 G N 0.066 108.379 108.800 -0.812 0.000 2.347 34 G HA2 -0.170 3.775 3.960 -0.024 0.000 0.341 34 G HA3 -0.170 3.775 3.960 -0.024 0.000 0.341 34 G C -0.568 173.501 174.900 -1.386 0.000 1.287 34 G CA -0.271 43.814 45.100 -1.693 0.000 0.984 34 G HN 0.631 nan 8.290 nan 0.000 0.526 35 Y N -0.006 119.479 120.300 -1.359 0.000 2.114 35 Y HA -0.085 4.452 4.550 -0.021 0.000 0.284 35 Y C 3.054 178.853 175.900 -0.169 0.000 1.143 35 Y CA 3.163 60.946 58.100 -0.529 0.000 1.135 35 Y CB -0.432 37.962 38.460 -0.111 0.000 0.980 35 Y HN 0.561 nan 8.280 nan 0.000 0.499 36 C N -0.971 118.384 119.300 0.092 0.000 2.446 36 C HA -0.072 4.374 4.460 -0.024 0.000 0.279 36 C C 2.743 177.671 174.990 -0.103 0.000 1.366 36 C CA 0.749 59.777 59.018 0.017 0.000 1.763 36 C CB -1.133 26.668 27.740 0.101 0.000 1.929 36 C HN 0.501 nan 8.230 nan 0.000 0.509 37 V N 1.368 121.212 119.914 -0.117 0.000 2.261 37 V HA -0.202 3.903 4.120 -0.024 0.000 0.246 37 V C 2.150 178.234 176.094 -0.018 0.000 1.047 37 V CA 2.241 64.517 62.300 -0.039 0.000 1.015 37 V CB -0.694 31.125 31.823 -0.006 0.000 0.642 37 V HN 0.430 nan 8.190 nan 0.000 0.446 38 D N -0.053 120.326 120.400 -0.034 0.000 2.123 38 D HA -0.161 4.464 4.640 -0.024 0.000 0.196 38 D C 1.947 178.180 176.300 -0.111 0.000 0.992 38 D CA 1.175 55.172 54.000 -0.004 0.000 0.833 38 D CB -0.366 40.496 40.800 0.103 0.000 0.954 38 D HN 0.312 nan 8.370 nan 0.000 0.455 39 L N 0.907 121.984 121.223 -0.244 0.000 2.046 39 L HA -0.053 4.272 4.340 -0.024 0.000 0.208 39 L C 2.130 178.869 176.870 -0.219 0.000 1.077 39 L CA 1.696 56.364 54.840 -0.286 0.000 0.747 39 L CB -0.954 40.853 42.059 -0.420 0.000 0.896 39 L HN -0.016 nan 8.230 nan 0.000 0.432 40 A N -0.431 122.262 122.820 -0.212 0.000 1.883 40 A HA -0.187 4.118 4.320 -0.024 0.000 0.217 40 A C 2.465 179.823 177.584 -0.376 0.000 1.186 40 A CA 2.124 53.981 52.037 -0.299 0.000 0.624 40 A CB -1.239 17.600 19.000 -0.268 0.000 0.822 40 A HN 0.575 nan 8.150 nan 0.000 0.444 41 A N -0.680 122.053 122.820 -0.146 0.000 1.933 41 A HA -0.155 4.151 4.320 -0.024 0.000 0.218 41 A C 1.978 179.516 177.584 -0.077 0.000 1.175 41 A CA 1.723 53.747 52.037 -0.022 0.000 0.628 41 A CB -0.408 18.648 19.000 0.094 0.000 0.814 41 A HN 0.494 nan 8.150 nan 0.000 0.444 42 E N -0.040 120.119 120.200 -0.068 0.000 2.047 42 E HA -0.145 4.191 4.350 -0.024 0.000 0.191 42 E C 2.020 178.630 176.600 0.018 0.000 0.987 42 E CA 1.162 57.569 56.400 0.011 0.000 0.799 42 E CB -0.438 29.262 29.700 -0.001 0.000 0.752 42 E HN 0.720 nan 8.360 nan 0.000 0.449 43 I N 1.322 121.828 120.570 -0.106 0.000 2.163 43 I HA -0.291 3.864 4.170 -0.024 0.000 0.243 43 I C 2.541 178.486 176.117 -0.287 0.000 1.085 43 I CA 1.258 62.492 61.300 -0.109 0.000 1.347 43 I CB -0.378 37.572 38.000 -0.084 0.000 1.044 43 I HN 0.007 nan 8.210 nan 0.000 0.408 44 A N 0.535 123.003 122.820 -0.586 0.000 1.908 44 A HA -0.294 4.011 4.320 -0.024 0.000 0.218 44 A C 2.391 179.606 177.584 -0.615 0.000 1.181 44 A CA 2.134 53.494 52.037 -1.128 0.000 0.627 44 A CB -0.597 17.894 19.000 -0.849 0.000 0.818 44 A HN 0.388 nan 8.150 nan 0.000 0.445 45 K N -1.305 118.911 120.400 -0.307 0.000 2.026 45 K HA -0.197 4.109 4.320 -0.024 0.000 0.208 45 K C 1.917 178.356 176.600 -0.268 0.000 1.048 45 K CA 1.546 57.688 56.287 -0.241 0.000 0.929 45 K CB -0.303 32.071 32.500 -0.212 0.000 0.713 45 K HN 0.676 nan 8.250 nan 0.000 0.439 46 H N -1.061 117.920 119.070 -0.149 0.000 2.495 46 H HA -0.018 4.524 4.556 -0.023 0.000 0.287 46 H C 1.673 176.959 175.328 -0.069 0.000 1.033 46 H CA 1.171 57.166 56.048 -0.087 0.000 1.307 46 H CB 0.248 29.973 29.762 -0.062 0.000 1.401 46 H HN 0.323 nan 8.280 nan 0.000 0.555 47 C N -0.467 118.818 119.300 -0.025 0.000 2.926 47 C HA 0.302 4.747 4.460 -0.024 0.000 0.272 47 C C 1.715 176.733 174.990 0.046 0.000 1.249 47 C CA 0.421 59.471 59.018 0.052 0.000 1.691 47 C CB -0.186 27.676 27.740 0.203 0.000 1.983 47 C HN 0.762 nan 8.230 nan 0.000 0.615 48 G N 1.888 110.640 108.800 -0.079 0.000 2.221 48 G HA2 -0.253 3.693 3.960 -0.024 0.000 0.265 48 G HA3 -0.253 3.693 3.960 -0.024 0.000 0.265 48 G C -0.203 174.733 174.900 0.060 0.000 1.041 48 G CA 0.596 45.678 45.100 -0.030 0.000 0.807 48 G HN 0.722 nan 8.290 nan 0.000 0.502 49 F N -1.176 118.802 119.950 0.048 0.000 2.523 49 F HA 0.884 5.396 4.527 -0.025 0.000 0.329 49 F C 0.101 175.985 175.800 0.140 0.000 1.061 49 F CA -2.321 55.722 58.000 0.072 0.000 0.967 49 F CB 1.374 40.409 39.000 0.059 0.000 1.218 49 F HN 0.102 nan 8.300 nan 0.000 0.480 50 K N 1.719 122.361 120.400 0.405 0.000 2.098 50 K HA 0.518 4.823 4.320 -0.024 0.000 0.261 50 K C -1.724 175.166 176.600 0.483 0.000 0.987 50 K CA -0.632 55.838 56.287 0.305 0.000 0.916 50 K CB 1.193 33.770 32.500 0.129 0.000 1.039 50 K HN 0.866 nan 8.250 nan 0.000 0.455 51 Y N -0.736 119.688 120.300 0.207 0.000 2.609 51 Y HA 0.459 4.994 4.550 -0.024 0.000 0.336 51 Y C -1.721 174.243 175.900 0.107 0.000 1.129 51 Y CA -1.286 56.931 58.100 0.195 0.000 1.040 51 Y CB 1.182 39.845 38.460 0.339 0.000 1.310 51 Y HN 0.444 nan 8.280 nan 0.000 0.460 52 K N 3.000 123.494 120.400 0.156 0.000 2.413 52 K HA 0.595 4.901 4.320 -0.024 0.000 0.257 52 K C -1.706 174.992 176.600 0.162 0.000 0.946 52 K CA -0.614 55.718 56.287 0.074 0.000 0.823 52 K CB 1.158 33.687 32.500 0.048 0.000 1.109 52 K HN 0.869 nan 8.250 nan 0.000 0.427 53 L N 3.693 125.015 121.223 0.165 0.000 2.331 53 L HA 0.329 4.655 4.340 -0.024 0.000 0.278 53 L C 0.221 177.116 176.870 0.041 0.000 1.106 53 L CA -0.255 54.648 54.840 0.104 0.000 0.824 53 L CB 1.200 43.315 42.059 0.093 0.000 1.142 53 L HN 0.758 nan 8.230 nan 0.000 0.443 54 T N 0.935 115.465 114.554 -0.040 0.000 2.916 54 T HA 0.544 4.880 4.350 -0.024 0.000 0.298 54 T C -0.433 174.192 174.700 -0.125 0.000 1.031 54 T CA -0.859 61.213 62.100 -0.047 0.000 0.993 54 T CB 1.487 70.347 68.868 -0.012 0.000 1.045 54 T HN 0.172 nan 8.240 nan 0.000 0.454 55 I N 3.488 123.982 120.570 -0.127 0.000 2.416 55 I HA 0.194 4.350 4.170 -0.024 0.000 0.288 55 I C 1.198 177.260 176.117 -0.091 0.000 1.051 55 I CA -0.880 60.333 61.300 -0.145 0.000 1.375 55 I CB 1.079 39.004 38.000 -0.124 0.000 1.407 55 I HN 0.668 nan 8.210 nan 0.000 0.516 56 V N 7.738 127.588 119.914 -0.108 0.000 2.625 56 V HA -0.014 4.092 4.120 -0.024 0.000 0.305 56 V C 1.655 177.718 176.094 -0.052 0.000 1.055 56 V CA 0.985 63.237 62.300 -0.079 0.000 1.209 56 V CB 0.891 32.653 31.823 -0.103 0.000 0.877 56 V HN 1.052 nan 8.190 nan 0.000 0.489 57 G N 5.098 113.882 108.800 -0.026 0.000 2.469 57 G HA2 -0.267 3.678 3.960 -0.024 0.000 0.219 57 G HA3 -0.267 3.678 3.960 -0.024 0.000 0.219 57 G C 0.919 175.814 174.900 -0.009 0.000 1.150 57 G CA 0.965 46.058 45.100 -0.012 0.000 0.763 57 G HN 1.019 nan 8.290 nan 0.000 0.561 58 D N -0.524 119.872 120.400 -0.006 0.000 2.340 58 D HA 0.210 4.836 4.640 -0.024 0.000 0.220 58 D C 1.673 177.968 176.300 -0.008 0.000 1.039 58 D CA 0.531 54.532 54.000 0.002 0.000 0.866 58 D CB -0.721 40.091 40.800 0.019 0.000 0.913 58 D HN 0.540 nan 8.370 nan 0.000 0.523 59 G N 0.320 109.097 108.800 -0.038 0.000 2.249 59 G HA2 -0.328 3.617 3.960 -0.024 0.000 0.273 59 G HA3 -0.328 3.617 3.960 -0.024 0.000 0.273 59 G C -0.036 174.817 174.900 -0.078 0.000 1.036 59 G CA 0.480 45.541 45.100 -0.065 0.000 0.824 59 G HN 0.498 nan 8.290 nan 0.000 0.504 60 K N -1.753 118.602 120.400 -0.076 0.000 2.267 60 K HA 0.597 4.902 4.320 -0.024 0.000 0.246 60 K C 0.660 177.201 176.600 -0.099 0.000 0.954 60 K CA -1.109 55.165 56.287 -0.022 0.000 0.824 60 K CB 1.253 33.793 32.500 0.068 0.000 1.167 60 K HN 0.002 nan 8.250 nan 0.000 0.431 61 Y N 0.595 120.930 120.300 0.058 0.000 2.130 61 Y HA 0.046 4.583 4.550 -0.022 0.000 0.287 61 Y C 1.190 177.145 175.900 0.092 0.000 1.124 61 Y CA 1.273 59.407 58.100 0.056 0.000 1.118 61 Y CB 0.406 38.900 38.460 0.056 0.000 0.994 61 Y HN 0.754 nan 8.280 nan 0.000 0.497 62 G N -0.986 108.001 108.800 0.312 0.000 2.088 62 G HA2 0.501 4.447 3.960 -0.024 0.000 0.222 62 G HA3 0.501 4.447 3.960 -0.024 0.000 0.222 62 G C -1.862 173.278 174.900 0.400 0.000 1.690 62 G CA -0.381 44.919 45.100 0.333 0.000 0.923 62 G HN 0.429 nan 8.290 nan 0.000 0.730 63 A N 2.177 125.197 122.820 0.334 0.000 2.556 63 A HA 0.943 5.249 4.320 -0.024 0.000 0.294 63 A C -0.376 177.089 177.584 -0.198 0.000 1.091 63 A CA -0.831 51.274 52.037 0.114 0.000 0.704 63 A CB 1.904 20.932 19.000 0.047 0.000 1.300 63 A HN 1.049 nan 8.150 nan 0.000 0.406 64 R N 1.448 121.545 120.500 -0.672 0.000 2.295 64 R HA 0.248 4.573 4.340 -0.024 0.000 0.324 64 R C -0.979 175.077 176.300 -0.407 0.000 0.968 64 R CA -0.518 55.054 56.100 -0.880 0.000 0.837 64 R CB 0.756 30.119 30.300 -1.561 0.000 1.133 64 R HN 0.866 nan 8.270 nan 0.000 0.450 65 D N 3.332 123.576 120.400 -0.259 0.000 2.493 65 D HA -0.048 4.578 4.640 -0.024 0.000 0.240 65 D C 0.732 176.946 176.300 -0.142 0.000 1.142 65 D CA 0.386 54.298 54.000 -0.148 0.000 0.872 65 D CB 1.450 42.195 40.800 -0.092 0.000 1.173 65 D HN 0.709 nan 8.370 nan 0.000 0.467 66 A N 4.362 127.121 122.820 -0.102 0.000 1.969 66 A HA -0.171 4.135 4.320 -0.024 0.000 0.218 66 A C 1.599 179.146 177.584 -0.062 0.000 1.169 66 A CA 1.253 53.242 52.037 -0.081 0.000 0.635 66 A CB 0.088 19.057 19.000 -0.053 0.000 0.810 66 A HN 0.601 nan 8.150 nan 0.000 0.445 67 D N -1.124 119.244 120.400 -0.053 0.000 2.320 67 D HA -0.050 4.575 4.640 -0.024 0.000 0.228 67 D C 2.342 178.620 176.300 -0.036 0.000 0.978 67 D CA 2.139 56.117 54.000 -0.037 0.000 0.905 67 D CB -0.779 40.004 40.800 -0.028 0.000 1.051 67 D HN 0.537 nan 8.370 nan 0.000 0.471 68 T N -0.871 113.658 114.554 -0.042 0.000 3.023 68 T HA -0.057 4.279 4.350 -0.024 0.000 0.266 68 T C 0.975 175.654 174.700 -0.035 0.000 1.093 68 T CA 0.593 62.673 62.100 -0.034 0.000 1.129 68 T CB 0.052 68.899 68.868 -0.035 0.000 0.899 68 T HN -0.061 nan 8.240 nan 0.000 0.491 69 K N 0.453 120.811 120.400 -0.069 0.000 3.193 69 K HA -0.152 4.154 4.320 -0.024 0.000 0.294 69 K C 0.008 176.557 176.600 -0.086 0.000 1.185 69 K CA 0.541 56.764 56.287 -0.105 0.000 0.866 69 K CB -2.716 29.754 32.500 -0.051 0.000 1.227 69 K HN 0.581 nan 8.250 nan 0.000 0.467 70 I N 0.593 121.141 120.570 -0.037 0.000 2.529 70 I HA 0.045 4.200 4.170 -0.024 0.000 0.284 70 I C 0.813 176.966 176.117 0.059 0.000 1.082 70 I CA -0.331 61.024 61.300 0.091 0.000 1.406 70 I CB 0.257 38.271 38.000 0.023 0.000 1.405 70 I HN -0.024 nan 8.210 nan 0.000 0.548 71 W N 6.366 127.846 121.300 0.299 0.000 2.287 71 W HA 0.176 4.821 4.660 -0.025 0.000 0.313 71 W C 0.508 177.152 176.519 0.208 0.000 1.267 71 W CA -0.266 57.196 57.345 0.196 0.000 1.201 71 W CB 0.418 29.929 29.460 0.085 0.000 1.196 71 W HN 0.521 nan 8.180 nan 0.000 0.536 72 N N 2.006 120.910 118.700 0.340 0.000 2.538 72 N HA 0.764 5.490 4.740 -0.024 0.000 0.292 72 N C 0.670 176.316 175.510 0.227 0.000 1.262 72 N CA 0.142 53.333 53.050 0.236 0.000 0.976 72 N CB -0.035 38.531 38.487 0.132 0.000 1.161 72 N HN 0.682 nan 8.380 nan 0.000 0.598 73 G N -0.824 108.058 108.800 0.136 0.000 2.601 73 G HA2 -0.315 3.630 3.960 -0.024 0.000 0.261 73 G HA3 -0.315 3.630 3.960 -0.024 0.000 0.261 73 G C 0.650 175.582 174.900 0.053 0.000 1.289 73 G CA 0.505 45.653 45.100 0.081 0.000 0.920 73 G HN 0.667 nan 8.290 nan 0.000 0.571 74 M N -0.579 119.022 119.600 0.000 0.000 2.159 74 M HA -0.096 4.370 4.480 -0.024 0.000 0.263 74 M C 2.795 179.066 176.300 -0.048 0.000 1.063 74 M CA 1.960 57.238 55.300 -0.038 0.000 1.110 74 M CB -0.530 32.029 32.600 -0.069 0.000 1.374 74 M HN 0.381 nan 8.290 nan 0.000 0.411 75 V N 0.296 120.197 119.914 -0.022 0.000 2.287 75 V HA -0.221 3.884 4.120 -0.024 0.000 0.248 75 V C 2.578 178.566 176.094 -0.176 0.000 1.053 75 V CA 2.262 64.468 62.300 -0.157 0.000 1.027 75 V CB -1.645 30.066 31.823 -0.188 0.000 0.646 75 V HN 0.632 nan 8.190 nan 0.000 0.447 76 G N -0.714 108.118 108.800 0.053 0.000 2.422 76 G HA2 -0.219 3.726 3.960 -0.024 0.000 0.218 76 G HA3 -0.219 3.726 3.960 -0.024 0.000 0.218 76 G C 1.443 176.411 174.900 0.112 0.000 1.146 76 G CA 0.793 45.995 45.100 0.171 0.000 0.769 76 G HN 0.576 nan 8.290 nan 0.000 0.547 77 E N 0.105 120.338 120.200 0.056 0.000 2.085 77 E HA -0.087 4.248 4.350 -0.024 0.000 0.194 77 E C 2.575 179.148 176.600 -0.046 0.000 0.994 77 E CA 0.639 57.055 56.400 0.026 0.000 0.801 77 E CB -0.194 29.502 29.700 -0.007 0.000 0.743 77 E HN 0.415 nan 8.360 nan 0.000 0.453 78 L N 0.463 121.609 121.223 -0.129 0.000 2.005 78 L HA -0.162 4.164 4.340 -0.024 0.000 0.207 78 L C 2.583 179.307 176.870 -0.244 0.000 1.072 78 L CA 0.765 55.490 54.840 -0.190 0.000 0.744 78 L CB -0.542 41.367 42.059 -0.251 0.000 0.895 78 L HN 0.026 nan 8.230 nan 0.000 0.433 79 V N -0.924 118.761 119.914 -0.382 0.000 2.332 79 V HA -0.302 3.804 4.120 -0.024 0.000 0.248 79 V C 1.829 177.620 176.094 -0.504 0.000 1.055 79 V CA 1.817 63.786 62.300 -0.551 0.000 1.038 79 V CB -0.639 30.666 31.823 -0.864 0.000 0.651 79 V HN 0.377 nan 8.190 nan 0.000 0.450 80 Y N 0.024 120.302 120.300 -0.038 0.000 2.468 80 Y HA 0.474 5.010 4.550 -0.024 0.000 0.268 80 Y C 1.787 177.671 175.900 -0.026 0.000 1.177 80 Y CA 0.087 58.179 58.100 -0.013 0.000 1.265 80 Y CB -0.223 38.246 38.460 0.014 0.000 1.103 80 Y HN 0.290 nan 8.280 nan 0.000 0.522 81 G N 0.264 109.080 108.800 0.026 0.000 2.147 81 G HA2 -0.285 3.660 3.960 -0.024 0.000 0.244 81 G HA3 -0.285 3.660 3.960 -0.024 0.000 0.244 81 G C 1.203 176.108 174.900 0.010 0.000 1.005 81 G CA 0.373 45.473 45.100 0.000 0.000 0.713 81 G HN 0.252 nan 8.290 nan 0.000 0.515 82 K N -0.388 120.026 120.400 0.023 0.000 2.365 82 K HA 0.497 4.803 4.320 -0.024 0.000 0.197 82 K C 1.150 177.742 176.600 -0.013 0.000 1.042 82 K CA 1.230 57.525 56.287 0.014 0.000 0.987 82 K CB 0.348 32.869 32.500 0.034 0.000 0.779 82 K HN 1.206 nan 8.250 nan 0.000 0.484 83 A N 0.706 123.504 122.820 -0.036 0.000 2.539 83 A HA 0.440 4.745 4.320 -0.024 0.000 0.296 83 A C -0.542 176.992 177.584 -0.083 0.000 1.073 83 A CA -0.665 51.339 52.037 -0.055 0.000 0.700 83 A CB 1.251 20.216 19.000 -0.058 0.000 1.296 83 A HN -0.083 nan 8.150 nan 0.000 0.405 84 D N 0.012 120.354 120.400 -0.097 0.000 2.355 84 D HA 0.218 4.843 4.640 -0.024 0.000 0.206 84 D C 0.052 176.259 176.300 -0.156 0.000 1.010 84 D CA 1.126 55.047 54.000 -0.130 0.000 0.875 84 D CB 0.804 41.512 40.800 -0.154 0.000 0.966 84 D HN 0.474 nan 8.370 nan 0.000 0.512 85 I N -0.197 120.289 120.570 -0.140 0.000 2.828 85 I HA 0.417 4.573 4.170 -0.024 0.000 0.295 85 I C -2.014 174.039 176.117 -0.106 0.000 1.459 85 I CA -0.817 60.401 61.300 -0.137 0.000 1.015 85 I CB 2.105 40.010 38.000 -0.157 0.000 1.345 85 I HN -0.208 nan 8.210 nan 0.000 0.449 86 A N 7.875 130.636 122.820 -0.099 0.000 2.287 86 A HA 0.786 5.092 4.320 -0.024 0.000 0.317 86 A C -1.010 176.554 177.584 -0.034 0.000 1.220 86 A CA -0.382 51.611 52.037 -0.073 0.000 0.835 86 A CB 0.584 19.536 19.000 -0.081 0.000 1.180 86 A HN 0.568 nan 8.150 nan 0.000 0.500 87 I N 2.682 123.224 120.570 -0.046 0.000 2.502 87 I HA 0.581 4.737 4.170 -0.024 0.000 0.276 87 I C 0.189 176.280 176.117 -0.044 0.000 1.057 87 I CA 0.143 61.411 61.300 -0.053 0.000 1.163 87 I CB 1.147 39.085 38.000 -0.103 0.000 1.288 87 I HN 0.779 nan 8.210 nan 0.000 0.479 88 A N 7.031 129.866 122.820 0.025 0.000 2.601 88 A HA 0.694 4.999 4.320 -0.024 0.000 0.291 88 A C -2.768 174.795 177.584 -0.035 0.000 1.075 88 A CA -1.047 50.975 52.037 -0.026 0.000 0.671 88 A CB 1.305 20.266 19.000 -0.066 0.000 1.277 88 A HN 0.300 nan 8.150 nan 0.000 0.417 89 P HA 0.185 nan 4.420 nan 0.000 0.235 89 P C -0.674 176.157 177.300 -0.781 0.000 1.670 89 P CA 0.346 62.673 63.100 -1.289 0.000 1.017 89 P CB -0.538 30.132 31.700 -1.717 0.000 1.945 90 L N 1.824 122.924 121.223 -0.205 0.000 2.257 90 L HA 0.319 4.644 4.340 -0.024 0.000 0.290 90 L C 0.113 177.109 176.870 0.211 0.000 1.044 90 L CA 0.019 54.932 54.840 0.122 0.000 0.810 90 L CB 0.879 43.100 42.059 0.270 0.000 1.193 90 L HN -0.080 nan 8.230 nan 0.000 0.425 91 T N 6.263 120.911 114.554 0.156 0.000 2.870 91 T HA 0.324 4.660 4.350 -0.024 0.000 0.300 91 T C 0.516 175.115 174.700 -0.168 0.000 0.989 91 T CA 0.057 62.191 62.100 0.056 0.000 1.139 91 T CB 0.070 68.935 68.868 -0.005 0.000 0.920 91 T HN 0.401 nan 8.240 nan 0.000 0.537 92 I N 4.411 124.701 120.570 -0.468 0.000 2.505 92 I HA 0.211 4.366 4.170 -0.024 0.000 0.287 92 I C 1.120 176.989 176.117 -0.413 0.000 1.104 92 I CA 0.005 60.772 61.300 -0.889 0.000 1.387 92 I CB 0.115 37.610 38.000 -0.841 0.000 1.404 92 I HN 0.712 nan 8.210 nan 0.000 0.528 93 T N 2.752 117.149 114.554 -0.262 0.000 2.883 93 T HA 0.337 4.672 4.350 -0.024 0.000 0.296 93 T C 0.468 175.161 174.700 -0.012 0.000 1.117 93 T CA -0.896 61.156 62.100 -0.080 0.000 1.006 93 T CB 1.778 70.654 68.868 0.013 0.000 1.191 93 T HN 0.352 nan 8.240 nan 0.000 0.508 94 L N 2.466 123.691 121.223 0.003 0.000 1.989 94 L HA -0.025 4.301 4.340 -0.024 0.000 0.211 94 L C 2.712 179.629 176.870 0.078 0.000 1.071 94 L CA 2.637 57.494 54.840 0.027 0.000 0.749 94 L CB -1.044 41.022 42.059 0.012 0.000 0.890 94 L HN 0.791 nan 8.230 nan 0.000 0.431 95 V N -2.136 117.843 119.914 0.108 0.000 2.407 95 V HA -0.250 3.855 4.120 -0.024 0.000 0.248 95 V C 2.579 178.800 176.094 0.212 0.000 1.055 95 V CA 1.990 64.400 62.300 0.183 0.000 1.049 95 V CB -1.152 30.805 31.823 0.224 0.000 0.662 95 V HN 0.478 nan 8.190 nan 0.000 0.455 96 R N 0.425 121.041 120.500 0.193 0.000 2.075 96 R HA -0.110 4.215 4.340 -0.024 0.000 0.232 96 R C 2.428 178.817 176.300 0.148 0.000 1.126 96 R CA 1.567 57.735 56.100 0.113 0.000 0.963 96 R CB -0.469 29.997 30.300 0.277 0.000 0.858 96 R HN 0.605 nan 8.270 nan 0.000 0.435 97 E N 1.582 121.943 120.200 0.269 0.000 2.130 97 E HA -0.222 4.113 4.350 -0.024 0.000 0.196 97 E C 1.375 178.023 176.600 0.080 0.000 0.998 97 E CA 1.588 58.129 56.400 0.234 0.000 0.806 97 E CB -0.007 29.786 29.700 0.155 0.000 0.738 97 E HN 0.333 nan 8.360 nan 0.000 0.459 98 E N -0.873 119.360 120.200 0.056 0.000 2.265 98 E HA -0.134 4.202 4.350 -0.024 0.000 0.196 98 E C 1.735 178.319 176.600 -0.027 0.000 0.996 98 E CA 1.320 57.735 56.400 0.026 0.000 0.832 98 E CB 0.163 29.898 29.700 0.058 0.000 0.756 98 E HN 0.421 nan 8.360 nan 0.000 0.491 99 V N -1.982 117.869 119.914 -0.105 0.000 3.562 99 V HA 0.275 4.380 4.120 -0.024 0.000 0.270 99 V C 0.601 176.516 176.094 -0.298 0.000 1.418 99 V CA -0.388 61.783 62.300 -0.215 0.000 1.033 99 V CB -0.159 31.456 31.823 -0.347 0.000 0.820 99 V HN 0.120 nan 8.190 nan 0.000 0.441 100 I N -2.365 118.024 120.570 -0.303 0.000 2.969 100 I HA 0.726 4.881 4.170 -0.024 0.000 0.307 100 I C -1.521 174.415 176.117 -0.301 0.000 1.149 100 I CA -0.772 60.307 61.300 -0.369 0.000 1.008 100 I CB 2.219 39.886 38.000 -0.555 0.000 1.232 100 I HN -0.189 nan 8.210 nan 0.000 0.435 101 D N 2.850 123.082 120.400 -0.281 0.000 2.255 101 D HA 0.527 5.152 4.640 -0.024 0.000 0.249 101 D C -1.237 174.912 176.300 -0.252 0.000 1.078 101 D CA 0.551 54.447 54.000 -0.172 0.000 0.896 101 D CB 1.384 42.120 40.800 -0.107 0.000 1.194 101 D HN 0.306 nan 8.370 nan 0.000 0.429 102 F N 0.421 120.356 119.950 -0.025 0.000 2.540 102 F HA 0.202 4.716 4.527 -0.021 0.000 0.317 102 F C 0.851 176.661 175.800 0.017 0.000 1.104 102 F CA -0.936 57.064 58.000 0.000 0.000 0.913 102 F CB 1.453 40.452 39.000 -0.003 0.000 1.170 102 F HN 0.148 nan 8.300 nan 0.000 0.450 103 S N 2.724 118.574 115.700 0.249 0.000 2.572 103 S HA 0.208 4.663 4.470 -0.024 0.000 0.267 103 S C 0.130 174.823 174.600 0.155 0.000 1.361 103 S CA -0.960 57.347 58.200 0.178 0.000 1.009 103 S CB 0.406 63.716 63.200 0.184 0.000 0.888 103 S HN 0.422 nan 8.310 nan 0.000 0.553 104 K N 1.497 121.957 120.400 0.099 0.000 2.542 104 K HA 0.137 4.442 4.320 -0.024 0.000 0.276 104 K C -2.432 174.211 176.600 0.073 0.000 0.963 104 K CA -1.207 55.115 56.287 0.057 0.000 0.975 104 K CB -0.846 31.680 32.500 0.043 0.000 0.901 104 K HN 0.497 nan 8.250 nan 0.000 0.506 105 P HA -0.005 nan 4.420 nan 0.000 0.268 105 P C 0.238 177.559 177.300 0.034 0.000 1.205 105 P CA 0.044 63.103 63.100 -0.067 0.000 0.771 105 P CB 0.120 31.722 31.700 -0.164 0.000 0.858 106 F N 0.837 120.841 119.950 0.089 0.000 2.746 106 F HA 0.512 5.025 4.527 -0.023 0.000 0.297 106 F C 0.408 176.284 175.800 0.125 0.000 1.113 106 F CA -0.136 57.941 58.000 0.129 0.000 1.367 106 F CB 0.204 39.323 39.000 0.200 0.000 1.111 106 F HN 0.113 nan 8.300 nan 0.000 0.590 107 M N 1.295 120.734 119.600 -0.268 0.000 2.365 107 M HA 0.405 4.871 4.480 -0.024 0.000 0.288 107 M C -1.341 174.710 176.300 -0.414 0.000 1.152 107 M CA -0.556 54.605 55.300 -0.232 0.000 0.948 107 M CB 1.987 34.504 32.600 -0.138 0.000 1.729 107 M HN 0.112 nan 8.290 nan 0.000 0.487 108 S N 5.013 120.516 115.700 -0.329 0.000 2.651 108 S HA 0.943 5.398 4.470 -0.024 0.000 0.291 108 S C -0.817 173.536 174.600 -0.412 0.000 1.141 108 S CA -0.731 57.251 58.200 -0.363 0.000 1.027 108 S CB 1.837 64.897 63.200 -0.233 0.000 1.043 108 S HN 0.812 nan 8.310 nan 0.000 0.530 109 L N -1.899 119.066 121.223 -0.431 0.000 2.765 109 L HA 1.016 5.341 4.340 -0.024 0.000 0.263 109 L C -0.404 176.287 176.870 -0.299 0.000 1.068 109 L CA -0.582 54.035 54.840 -0.372 0.000 0.903 109 L CB 0.907 42.671 42.059 -0.493 0.000 1.512 109 L HN 1.030 nan 8.230 nan 0.000 0.404 110 G N -0.060 108.595 108.800 -0.241 0.000 2.695 110 G HA2 0.642 4.588 3.960 -0.024 0.000 0.290 110 G HA3 0.642 4.588 3.960 -0.024 0.000 0.290 110 G C -1.098 173.647 174.900 -0.259 0.000 1.410 110 G CA -0.902 44.041 45.100 -0.263 0.000 0.844 110 G HN 0.650 nan 8.290 nan 0.000 0.478 111 I N 1.510 121.859 120.570 -0.369 0.000 2.648 111 I HA 0.311 4.467 4.170 -0.024 0.000 0.284 111 I C 0.890 176.862 176.117 -0.241 0.000 1.153 111 I CA 0.462 61.550 61.300 -0.354 0.000 1.426 111 I CB 1.056 38.688 38.000 -0.614 0.000 1.381 111 I HN 0.583 nan 8.210 nan 0.000 0.571 112 S N 6.169 121.780 115.700 -0.147 0.000 2.651 112 S HA 0.725 5.181 4.470 -0.024 0.000 0.279 112 S C -0.820 173.745 174.600 -0.059 0.000 1.148 112 S CA -0.983 57.167 58.200 -0.084 0.000 0.837 112 S CB 1.670 64.842 63.200 -0.046 0.000 1.138 112 S HN 0.389 nan 8.310 nan 0.000 0.478 113 I N 1.668 122.219 120.570 -0.031 0.000 2.377 113 I HA 0.438 4.593 4.170 -0.024 0.000 0.293 113 I C -0.184 175.939 176.117 0.010 0.000 0.987 113 I CA -0.549 60.735 61.300 -0.027 0.000 1.185 113 I CB 1.728 39.707 38.000 -0.034 0.000 1.341 113 I HN 0.684 nan 8.210 nan 0.000 0.455 114 M N 8.419 128.040 119.600 0.036 0.000 2.205 114 M HA 0.650 5.116 4.480 -0.024 0.000 0.344 114 M C -1.195 175.155 176.300 0.084 0.000 1.085 114 M CA -0.520 54.835 55.300 0.092 0.000 1.001 114 M CB 1.325 34.030 32.600 0.175 0.000 1.626 114 M HN 0.645 nan 8.290 nan 0.000 0.442 115 I N 1.042 121.654 120.570 0.070 0.000 2.892 115 I HA 0.637 4.792 4.170 -0.024 0.000 0.306 115 I C -0.918 175.242 176.117 0.071 0.000 1.078 115 I CA -1.206 60.131 61.300 0.062 0.000 1.032 115 I CB 1.768 39.789 38.000 0.035 0.000 1.229 115 I HN 0.630 nan 8.210 nan 0.000 0.435 116 K N 3.078 123.522 120.400 0.072 0.000 2.401 116 K HA 0.186 4.491 4.320 -0.024 0.000 0.278 116 K C -0.372 176.255 176.600 0.046 0.000 1.018 116 K CA 0.011 56.336 56.287 0.062 0.000 0.981 116 K CB 0.563 33.102 32.500 0.065 0.000 0.933 116 K HN 0.558 nan 8.250 nan 0.000 0.477 117 K N 2.453 122.877 120.400 0.040 0.000 2.530 117 K HA -0.047 4.258 4.320 -0.024 0.000 0.280 117 K C 0.810 177.426 176.600 0.027 0.000 1.004 117 K CA 1.348 57.654 56.287 0.032 0.000 1.071 117 K CB 0.027 32.544 32.500 0.028 0.000 0.876 117 K HN 0.930 nan 8.250 nan 0.000 0.487 118 G N 2.293 111.107 108.800 0.023 0.000 2.195 118 G HA2 -0.258 3.687 3.960 -0.024 0.000 0.246 118 G HA3 -0.258 3.687 3.960 -0.024 0.000 0.246 118 G C 0.222 175.134 174.900 0.020 0.000 0.984 118 G CA 0.109 45.221 45.100 0.020 0.000 0.633 118 G HN 0.594 nan 8.290 nan 0.000 0.525 119 T N 3.918 118.486 114.554 0.023 0.000 2.867 119 T HA 0.419 4.754 4.350 -0.024 0.000 0.297 119 T C -1.477 173.231 174.700 0.013 0.000 0.989 119 T CA 0.389 62.502 62.100 0.021 0.000 1.159 119 T CB 1.426 70.310 68.868 0.026 0.000 0.928 119 T HN 0.247 nan 8.240 nan 0.000 0.538 120 P HA 0.282 nan 4.420 nan 0.000 0.230 120 P C -0.878 176.420 177.300 -0.004 0.000 1.791 120 P CA -0.035 63.067 63.100 0.003 0.000 1.020 120 P CB -0.273 31.429 31.700 0.003 0.000 1.977 121 I N 1.415 121.981 120.570 -0.006 0.000 2.607 121 I HA 0.204 4.360 4.170 -0.024 0.000 0.290 121 I C 0.861 176.970 176.117 -0.013 0.000 1.129 121 I CA -0.524 60.765 61.300 -0.018 0.000 1.042 121 I CB 2.532 40.513 38.000 -0.032 0.000 1.242 121 I HN 0.078 nan 8.210 nan 0.000 0.421 122 E N 2.699 122.890 120.200 -0.014 0.000 2.508 122 E HA 0.129 4.464 4.350 -0.024 0.000 0.217 122 E C 0.089 176.685 176.600 -0.007 0.000 0.896 122 E CA 0.117 56.512 56.400 -0.007 0.000 1.118 122 E CB 1.192 30.889 29.700 -0.004 0.000 1.133 122 E HN 0.677 nan 8.360 nan 0.000 0.526 123 S N -0.990 114.702 115.700 -0.013 0.000 2.638 123 S HA 0.618 5.074 4.470 -0.024 0.000 0.274 123 S C 0.666 175.262 174.600 -0.007 0.000 1.157 123 S CA -0.353 57.848 58.200 0.002 0.000 0.826 123 S CB 1.524 64.729 63.200 0.009 0.000 1.139 123 S HN -0.011 nan 8.310 nan 0.000 0.474 124 A N 0.553 123.403 122.820 0.049 0.000 1.933 124 A HA -0.037 4.269 4.320 -0.024 0.000 0.218 124 A C 1.932 179.536 177.584 0.034 0.000 1.175 124 A CA 1.732 53.818 52.037 0.081 0.000 0.628 124 A CB -1.047 18.154 19.000 0.334 0.000 0.814 124 A HN 0.933 nan 8.150 nan 0.000 0.444 125 E N -0.092 120.125 120.200 0.029 0.000 2.051 125 E HA -0.246 4.089 4.350 -0.024 0.000 0.192 125 E C 1.329 177.914 176.600 -0.025 0.000 0.991 125 E CA 1.432 57.828 56.400 -0.006 0.000 0.799 125 E CB -0.160 29.530 29.700 -0.016 0.000 0.748 125 E HN 0.540 nan 8.360 nan 0.000 0.449 126 D N 0.698 121.079 120.400 -0.031 0.000 2.106 126 D HA -0.204 4.421 4.640 -0.024 0.000 0.191 126 D C 2.133 178.388 176.300 -0.075 0.000 0.997 126 D CA 0.928 54.903 54.000 -0.043 0.000 0.834 126 D CB -0.454 40.322 40.800 -0.039 0.000 0.956 126 D HN 0.222 nan 8.370 nan 0.000 0.448 127 L N 0.877 122.014 121.223 -0.144 0.000 2.013 127 L HA -0.216 4.109 4.340 -0.024 0.000 0.212 127 L C 2.520 179.284 176.870 -0.177 0.000 1.073 127 L CA 1.620 56.289 54.840 -0.285 0.000 0.753 127 L CB -0.591 41.060 42.059 -0.679 0.000 0.890 127 L HN 0.112 nan 8.230 nan 0.000 0.432 128 S N -0.792 114.847 115.700 -0.101 0.000 2.474 128 S HA -0.164 4.292 4.470 -0.024 0.000 0.235 128 S C 1.600 176.214 174.600 0.024 0.000 0.997 128 S CA 0.822 59.040 58.200 0.031 0.000 0.949 128 S CB -0.226 63.013 63.200 0.065 0.000 0.766 128 S HN 0.409 nan 8.310 nan 0.000 0.517 129 K N 0.895 121.291 120.400 -0.007 0.000 2.437 129 K HA 0.205 4.510 4.320 -0.024 0.000 0.205 129 K C 0.012 176.601 176.600 -0.017 0.000 1.026 129 K CA -0.156 56.127 56.287 -0.008 0.000 1.153 129 K CB 0.396 32.890 32.500 -0.010 0.000 0.863 129 K HN 0.681 nan 8.250 nan 0.000 0.502 130 Q N -1.823 117.961 119.800 -0.027 0.000 2.511 130 Q HA 0.282 4.608 4.340 -0.024 0.000 0.289 130 Q C 0.221 176.173 176.000 -0.079 0.000 1.021 130 Q CA -0.874 54.907 55.803 -0.037 0.000 0.785 130 Q CB 1.207 29.929 28.738 -0.025 0.000 1.472 130 Q HN -0.023 nan 8.270 nan 0.000 0.411 131 T N -3.822 110.686 114.554 -0.077 0.000 2.954 131 T HA 0.129 4.464 4.350 -0.024 0.000 0.252 131 T C 1.164 175.823 174.700 -0.068 0.000 0.983 131 T CA 0.518 62.545 62.100 -0.121 0.000 0.941 131 T CB 0.023 68.844 68.868 -0.079 0.000 1.141 131 T HN 0.563 nan 8.240 nan 0.000 0.500 132 E N 2.038 122.221 120.200 -0.029 0.000 2.085 132 E HA -0.008 4.328 4.350 -0.024 0.000 0.194 132 E C 0.189 176.799 176.600 0.017 0.000 0.994 132 E CA 0.914 57.313 56.400 -0.002 0.000 0.801 132 E CB -0.502 29.200 29.700 0.003 0.000 0.743 132 E HN 0.684 nan 8.360 nan 0.000 0.453 133 I N 1.408 121.991 120.570 0.022 0.000 2.304 133 I HA 0.301 4.457 4.170 -0.024 0.000 0.291 133 I C 0.147 176.310 176.117 0.077 0.000 1.018 133 I CA -0.730 60.607 61.300 0.061 0.000 1.260 133 I CB 1.296 39.330 38.000 0.056 0.000 1.390 133 I HN 0.095 nan 8.210 nan 0.000 0.475 134 A N 7.086 129.974 122.820 0.112 0.000 2.366 134 A HA 0.602 4.907 4.320 -0.024 0.000 0.249 134 A C -0.816 176.806 177.584 0.065 0.000 1.084 134 A CA 0.111 52.221 52.037 0.122 0.000 0.794 134 A CB 0.298 19.454 19.000 0.260 0.000 1.034 134 A HN 0.727 nan 8.150 nan 0.000 0.491 135 Y N -2.171 118.115 120.300 -0.022 0.000 2.519 135 Y HA 0.715 5.253 4.550 -0.020 0.000 0.336 135 Y C -0.045 175.758 175.900 -0.162 0.000 1.089 135 Y CA -0.468 57.443 58.100 -0.315 0.000 1.025 135 Y CB 0.700 39.029 38.460 -0.217 0.000 1.318 135 Y HN 1.100 nan 8.280 nan 0.000 0.452 136 G N 0.277 109.044 108.800 -0.055 0.000 2.782 136 G HA2 0.677 4.623 3.960 -0.024 0.000 0.304 136 G HA3 0.677 4.623 3.960 -0.024 0.000 0.304 136 G C -1.269 173.747 174.900 0.193 0.000 1.315 136 G CA -0.433 44.650 45.100 -0.027 0.000 0.791 136 G HN 1.235 nan 8.290 nan 0.000 0.519 137 T N -2.644 112.116 114.554 0.342 0.000 2.812 137 T HA 0.647 4.982 4.350 -0.024 0.000 0.294 137 T C -0.827 174.234 174.700 0.603 0.000 1.159 137 T CA -0.616 61.723 62.100 0.399 0.000 1.008 137 T CB 1.555 70.651 68.868 0.380 0.000 1.289 137 T HN 0.974 nan 8.240 nan 0.000 0.514 138 L N 1.603 123.099 121.223 0.457 0.000 2.426 138 L HA 0.404 4.729 4.340 -0.024 0.000 0.271 138 L C -0.220 176.851 176.870 0.334 0.000 1.169 138 L CA 0.215 55.303 54.840 0.414 0.000 0.836 138 L CB 0.050 42.299 42.059 0.317 0.000 1.112 138 L HN 0.635 nan 8.230 nan 0.000 0.465 139 D N 2.527 123.092 120.400 0.275 0.000 2.345 139 D HA 0.202 4.827 4.640 -0.024 0.000 0.247 139 D C 0.408 176.802 176.300 0.156 0.000 1.108 139 D CA 0.536 54.631 54.000 0.158 0.000 0.894 139 D CB 1.226 42.098 40.800 0.119 0.000 1.203 139 D HN 0.694 nan 8.370 nan 0.000 0.430 140 S N -0.284 115.482 115.700 0.110 0.000 3.695 140 S HA -0.065 4.391 4.470 -0.024 0.000 0.310 140 S C 0.352 175.060 174.600 0.180 0.000 1.166 140 S CA 0.639 58.916 58.200 0.130 0.000 0.882 140 S CB -1.253 62.031 63.200 0.141 0.000 0.949 140 S HN 0.805 nan 8.310 nan 0.000 0.540 141 G N 0.612 109.495 108.800 0.139 0.000 2.921 141 G HA2 0.649 4.594 3.960 -0.024 0.000 0.291 141 G HA3 0.649 4.594 3.960 -0.024 0.000 0.291 141 G C 0.610 175.546 174.900 0.059 0.000 1.370 141 G CA 0.228 45.385 45.100 0.095 0.000 0.847 141 G HN 0.686 nan 8.290 nan 0.000 0.532 142 S N -1.176 114.528 115.700 0.007 0.000 2.402 142 S HA -0.090 4.366 4.470 -0.024 0.000 0.229 142 S C 2.044 176.660 174.600 0.027 0.000 1.021 142 S CA 2.174 60.381 58.200 0.011 0.000 0.974 142 S CB -0.546 62.637 63.200 -0.028 0.000 0.800 142 S HN 0.472 nan 8.310 nan 0.000 0.484 143 T N 2.321 116.889 114.554 0.023 0.000 2.708 143 T HA -0.043 4.292 4.350 -0.024 0.000 0.266 143 T C 1.756 176.624 174.700 0.281 0.000 1.037 143 T CA 1.582 63.739 62.100 0.095 0.000 1.146 143 T CB -0.314 68.595 68.868 0.068 0.000 0.865 143 T HN 0.531 nan 8.240 nan 0.000 0.435 144 K N 0.799 121.344 120.400 0.242 0.000 2.063 144 K HA -0.193 4.112 4.320 -0.024 0.000 0.208 144 K C 2.367 179.016 176.600 0.082 0.000 1.048 144 K CA 1.682 58.134 56.287 0.275 0.000 0.928 144 K CB -0.077 32.534 32.500 0.184 0.000 0.713 144 K HN 0.205 nan 8.250 nan 0.000 0.442 145 E N 0.058 120.265 120.200 0.012 0.000 2.106 145 E HA -0.185 4.150 4.350 -0.024 0.000 0.192 145 E C 1.661 178.181 176.600 -0.134 0.000 0.984 145 E CA 1.117 57.455 56.400 -0.104 0.000 0.806 145 E CB -0.340 29.336 29.700 -0.040 0.000 0.750 145 E HN 0.380 nan 8.360 nan 0.000 0.458 146 F N -0.173 119.660 119.950 -0.196 0.000 2.069 146 F HA -0.215 4.300 4.527 -0.019 0.000 0.298 146 F C 1.599 177.168 175.800 -0.386 0.000 1.113 146 F CA 1.778 59.585 58.000 -0.321 0.000 1.214 146 F CB -0.397 38.338 39.000 -0.442 0.000 0.978 146 F HN 0.059 nan 8.300 nan 0.000 0.474 147 F N 0.554 120.486 119.950 -0.029 0.000 2.146 147 F HA -0.100 4.411 4.527 -0.026 0.000 0.298 147 F C 2.718 178.166 175.800 -0.587 0.000 1.096 147 F CA 1.782 59.725 58.000 -0.096 0.000 1.275 147 F CB -0.958 38.220 39.000 0.297 0.000 1.008 147 F HN -0.112 nan 8.300 nan 0.000 0.480 148 R N 0.668 120.555 120.500 -1.021 0.000 2.127 148 R HA -0.125 4.200 4.340 -0.024 0.000 0.238 148 R C 1.859 177.689 176.300 -0.784 0.000 1.134 148 R CA 1.371 56.403 56.100 -1.780 0.000 0.975 148 R CB -0.065 29.408 30.300 -1.378 0.000 0.865 148 R HN 0.182 nan 8.270 nan 0.000 0.447 149 R N -0.163 120.037 120.500 -0.501 0.000 2.312 149 R HA 0.127 4.452 4.340 -0.024 0.000 0.205 149 R C 0.542 176.673 176.300 -0.281 0.000 0.904 149 R CA 0.035 55.944 56.100 -0.319 0.000 1.052 149 R CB 0.486 30.632 30.300 -0.257 0.000 1.014 149 R HN 0.003 nan 8.270 nan 0.000 0.503 150 S N 1.131 116.632 115.700 -0.331 0.000 2.565 150 S HA 0.104 4.559 4.470 -0.024 0.000 0.276 150 S C 0.920 175.453 174.600 -0.110 0.000 1.326 150 S CA -0.216 57.806 58.200 -0.296 0.000 1.045 150 S CB 0.734 63.714 63.200 -0.366 0.000 0.918 150 S HN -0.014 nan 8.310 nan 0.000 0.505 151 K N 3.393 123.738 120.400 -0.092 0.000 2.358 151 K HA 0.299 4.604 4.320 -0.024 0.000 0.197 151 K C 0.068 176.652 176.600 -0.028 0.000 1.025 151 K CA 0.099 56.362 56.287 -0.040 0.000 1.104 151 K CB -0.025 32.449 32.500 -0.043 0.000 0.855 151 K HN 0.620 nan 8.250 nan 0.000 0.531 152 I N 1.390 121.942 120.570 -0.030 0.000 2.471 152 I HA -0.009 4.147 4.170 -0.024 0.000 0.286 152 I C 1.660 177.712 176.117 -0.109 0.000 1.079 152 I CA -0.313 60.936 61.300 -0.085 0.000 1.398 152 I CB 1.303 39.230 38.000 -0.122 0.000 1.403 152 I HN -0.009 nan 8.210 nan 0.000 0.530 153 A N 6.508 129.258 122.820 -0.115 0.000 1.884 153 A HA -0.157 4.148 4.320 -0.024 0.000 0.219 153 A C 2.192 179.740 177.584 -0.059 0.000 1.197 153 A CA 1.956 53.956 52.037 -0.062 0.000 0.637 153 A CB -0.734 18.229 19.000 -0.061 0.000 0.827 153 A HN 0.629 nan 8.150 nan 0.000 0.450 154 V N -0.944 118.848 119.914 -0.204 0.000 2.332 154 V HA -0.252 3.853 4.120 -0.024 0.000 0.248 154 V C 2.379 178.511 176.094 0.064 0.000 1.055 154 V CA 2.240 64.446 62.300 -0.157 0.000 1.038 154 V CB -0.970 30.674 31.823 -0.298 0.000 0.651 154 V HN 0.577 nan 8.190 nan 0.000 0.450 155 F N 0.216 120.286 119.950 0.201 0.000 2.259 155 F HA -0.050 4.460 4.527 -0.028 0.000 0.298 155 F C 2.291 178.316 175.800 0.374 0.000 1.088 155 F CA 1.014 59.218 58.000 0.339 0.000 1.358 155 F CB -1.055 38.027 39.000 0.137 0.000 1.040 155 F HN 0.246 nan 8.300 nan 0.000 0.505 156 D N 0.888 121.504 120.400 0.360 0.000 2.117 156 D HA -0.204 4.421 4.640 -0.024 0.000 0.197 156 D C 2.170 178.676 176.300 0.344 0.000 0.987 156 D CA 1.277 55.474 54.000 0.329 0.000 0.829 156 D CB -0.114 40.797 40.800 0.185 0.000 0.961 156 D HN 0.265 nan 8.370 nan 0.000 0.460 157 K N -0.496 120.065 120.400 0.269 0.000 2.026 157 K HA -0.120 4.185 4.320 -0.024 0.000 0.208 157 K C 2.442 179.241 176.600 0.331 0.000 1.048 157 K CA 1.110 57.538 56.287 0.237 0.000 0.929 157 K CB -0.080 32.518 32.500 0.164 0.000 0.713 157 K HN 0.126 nan 8.250 nan 0.000 0.439 158 M N -0.228 119.629 119.600 0.429 0.000 2.082 158 M HA -0.266 4.200 4.480 -0.024 0.000 0.258 158 M C 2.169 178.773 176.300 0.507 0.000 1.071 158 M CA 2.047 57.674 55.300 0.545 0.000 1.103 158 M CB -0.688 32.244 32.600 0.554 0.000 1.307 158 M HN 0.449 nan 8.290 nan 0.000 0.409 159 W N 1.307 122.810 121.300 0.339 0.000 2.335 159 W HA -0.215 4.430 4.660 -0.025 0.000 0.311 159 W C 1.879 178.503 176.519 0.175 0.000 1.213 159 W CA 2.034 59.535 57.345 0.261 0.000 1.274 159 W CB -0.485 29.156 29.460 0.301 0.000 1.148 159 W HN 0.232 nan 8.180 nan 0.000 0.498 160 T N 0.497 115.122 114.554 0.118 0.000 2.665 160 T HA -0.344 3.991 4.350 -0.024 0.000 0.268 160 T C 1.332 175.971 174.700 -0.101 0.000 1.035 160 T CA 2.204 64.282 62.100 -0.035 0.000 1.151 160 T CB -1.091 67.833 68.868 0.093 0.000 0.862 160 T HN 0.408 nan 8.240 nan 0.000 0.438 161 Y N 1.706 121.957 120.300 -0.083 0.000 2.089 161 Y HA -0.094 4.441 4.550 -0.025 0.000 0.282 161 Y C 2.343 178.085 175.900 -0.263 0.000 1.139 161 Y CA 1.299 59.312 58.100 -0.146 0.000 1.123 161 Y CB -0.571 37.820 38.460 -0.116 0.000 0.980 161 Y HN 0.090 nan 8.280 nan 0.000 0.493 162 M N 0.837 119.969 119.600 -0.780 0.000 2.159 162 M HA -0.196 4.269 4.480 -0.024 0.000 0.263 162 M C 2.272 178.191 176.300 -0.636 0.000 1.063 162 M CA 2.203 56.947 55.300 -0.926 0.000 1.110 162 M CB -0.414 31.919 32.600 -0.444 0.000 1.374 162 M HN 0.411 nan 8.290 nan 0.000 0.411 163 R N -0.735 119.380 120.500 -0.641 0.000 2.189 163 R HA 0.018 4.344 4.340 -0.024 0.000 0.218 163 R C 1.014 177.129 176.300 -0.309 0.000 1.074 163 R CA 1.459 57.233 56.100 -0.545 0.000 0.991 163 R CB -0.275 29.405 30.300 -1.033 0.000 0.883 163 R HN 0.143 nan 8.270 nan 0.000 0.457 164 S N 0.095 115.585 115.700 -0.349 0.000 2.603 164 S HA 0.336 4.792 4.470 -0.024 0.000 0.232 164 S C 0.325 174.773 174.600 -0.254 0.000 1.016 164 S CA -0.141 57.918 58.200 -0.235 0.000 0.976 164 S CB 1.176 64.273 63.200 -0.170 0.000 0.921 164 S HN 0.486 nan 8.310 nan 0.000 0.516 165 A N 2.702 125.262 122.820 -0.434 0.000 2.540 165 A HA 0.322 4.628 4.320 -0.024 0.000 0.239 165 A C 0.209 177.669 177.584 -0.206 0.000 1.061 165 A CA 0.051 51.849 52.037 -0.398 0.000 0.758 165 A CB 0.020 18.575 19.000 -0.741 0.000 0.991 165 A HN 0.520 nan 8.150 nan 0.000 0.502 166 E N 3.355 123.486 120.200 -0.115 0.000 2.222 166 E HA 0.599 4.935 4.350 -0.024 0.000 0.267 166 E C -2.400 174.173 176.600 -0.045 0.000 0.884 166 E CA -1.842 54.516 56.400 -0.070 0.000 0.764 166 E CB 0.799 30.471 29.700 -0.047 0.000 1.169 166 E HN 0.644 nan 8.360 nan 0.000 0.413 167 P HA 0.045 nan 4.420 nan 0.000 0.277 167 P C -0.197 177.059 177.300 -0.074 0.000 1.276 167 P CA -0.658 62.412 63.100 -0.050 0.000 0.788 167 P CB 0.706 32.380 31.700 -0.043 0.000 1.114 168 S N -0.748 114.920 115.700 -0.055 0.000 2.552 168 S HA 0.034 4.490 4.470 -0.024 0.000 0.289 168 S C 1.208 175.734 174.600 -0.124 0.000 1.304 168 S CA -0.303 57.865 58.200 -0.053 0.000 1.063 168 S CB -0.208 63.022 63.200 0.049 0.000 0.848 168 S HN 0.342 nan 8.310 nan 0.000 0.499 169 V N 3.525 123.259 119.914 -0.300 0.000 3.541 169 V HA 0.381 4.486 4.120 -0.024 0.000 0.267 169 V C 0.179 176.126 176.094 -0.246 0.000 1.213 169 V CA 0.095 62.230 62.300 -0.275 0.000 1.149 169 V CB -1.183 30.390 31.823 -0.417 0.000 0.822 169 V HN 0.615 nan 8.190 nan 0.000 0.462 170 F N 1.482 121.490 119.950 0.098 0.000 2.379 170 F HA 0.715 5.227 4.527 -0.025 0.000 0.332 170 F C 0.243 176.111 175.800 0.114 0.000 1.096 170 F CA -0.689 57.397 58.000 0.144 0.000 1.105 170 F CB 1.630 40.698 39.000 0.114 0.000 1.189 170 F HN 0.035 nan 8.300 nan 0.000 0.515 171 V N 0.589 120.715 119.914 0.354 0.000 3.040 171 V HA 0.582 4.687 4.120 -0.024 0.000 0.312 171 V C 0.385 176.604 176.094 0.207 0.000 1.115 171 V CA -1.036 61.382 62.300 0.198 0.000 0.998 171 V CB 2.057 33.933 31.823 0.088 0.000 1.042 171 V HN 0.866 nan 8.190 nan 0.000 0.433 172 R N 0.940 121.522 120.500 0.135 0.000 2.210 172 R HA 0.206 4.531 4.340 -0.024 0.000 0.203 172 R C 0.623 177.007 176.300 0.140 0.000 1.010 172 R CA 1.313 57.490 56.100 0.128 0.000 1.008 172 R CB 0.158 30.508 30.300 0.083 0.000 0.923 172 R HN 1.035 nan 8.270 nan 0.000 0.469 173 T N -4.950 109.682 114.554 0.130 0.000 2.883 173 T HA 0.222 4.557 4.350 -0.024 0.000 0.301 173 T C 0.654 175.450 174.700 0.159 0.000 1.158 173 T CA -0.757 61.429 62.100 0.145 0.000 1.007 173 T CB 1.840 70.762 68.868 0.091 0.000 1.186 173 T HN -0.135 nan 8.240 nan 0.000 0.499 174 T N 1.342 116.024 114.554 0.213 0.000 2.720 174 T HA -0.079 4.257 4.350 -0.024 0.000 0.268 174 T C 2.392 177.157 174.700 0.108 0.000 1.037 174 T CA 1.879 64.126 62.100 0.245 0.000 1.144 174 T CB -0.864 68.179 68.868 0.291 0.000 0.864 174 T HN 0.870 nan 8.240 nan 0.000 0.444 175 A N 1.293 124.165 122.820 0.086 0.000 1.940 175 A HA -0.182 4.123 4.320 -0.024 0.000 0.219 175 A C 2.196 179.770 177.584 -0.018 0.000 1.176 175 A CA 1.924 53.986 52.037 0.042 0.000 0.631 175 A CB -0.623 18.405 19.000 0.048 0.000 0.814 175 A HN 0.576 nan 8.150 nan 0.000 0.446 176 E N -0.863 119.317 120.200 -0.033 0.000 2.051 176 E HA -0.119 4.216 4.350 -0.024 0.000 0.192 176 E C 2.185 178.671 176.600 -0.190 0.000 0.991 176 E CA 0.899 57.251 56.400 -0.081 0.000 0.799 176 E CB -0.401 29.270 29.700 -0.048 0.000 0.748 176 E HN 0.605 nan 8.360 nan 0.000 0.449 177 G N 0.439 109.036 108.800 -0.338 0.000 2.446 177 G HA2 -0.275 3.671 3.960 -0.024 0.000 0.217 177 G HA3 -0.275 3.671 3.960 -0.024 0.000 0.217 177 G C 1.688 176.298 174.900 -0.484 0.000 1.168 177 G CA 1.097 45.693 45.100 -0.841 0.000 0.771 177 G HN 0.168 nan 8.290 nan 0.000 0.551 178 V N 1.460 121.227 119.914 -0.244 0.000 2.358 178 V HA -0.088 4.017 4.120 -0.024 0.000 0.246 178 V C 3.308 179.391 176.094 -0.019 0.000 1.047 178 V CA 1.980 64.260 62.300 -0.032 0.000 1.035 178 V CB -0.854 30.998 31.823 0.049 0.000 0.658 178 V HN 0.484 nan 8.190 nan 0.000 0.452 179 A N -0.108 122.682 122.820 -0.050 0.000 1.930 179 A HA -0.232 4.074 4.320 -0.024 0.000 0.217 179 A C 2.398 179.948 177.584 -0.056 0.000 1.175 179 A CA 1.916 53.931 52.037 -0.038 0.000 0.627 179 A CB -0.543 18.431 19.000 -0.043 0.000 0.815 179 A HN 0.474 nan 8.150 nan 0.000 0.443 180 R N -0.466 119.963 120.500 -0.118 0.000 2.081 180 R HA -0.091 4.234 4.340 -0.024 0.000 0.235 180 R C 1.940 178.237 176.300 -0.003 0.000 1.131 180 R CA 1.640 57.632 56.100 -0.179 0.000 0.960 180 R CB -0.376 29.626 30.300 -0.497 0.000 0.856 180 R HN 0.316 nan 8.270 nan 0.000 0.436 181 V N 0.831 120.829 119.914 0.139 0.000 2.295 181 V HA -0.257 3.848 4.120 -0.024 0.000 0.246 181 V C 2.323 178.483 176.094 0.111 0.000 1.049 181 V CA 2.012 64.440 62.300 0.213 0.000 1.024 181 V CB -0.480 31.470 31.823 0.210 0.000 0.648 181 V HN 0.379 nan 8.190 nan 0.000 0.447 182 R N -0.159 120.380 120.500 0.065 0.000 2.152 182 R HA -0.143 4.183 4.340 -0.024 0.000 0.232 182 R C 1.942 178.261 176.300 0.031 0.000 1.117 182 R CA 1.214 57.340 56.100 0.043 0.000 0.981 182 R CB -0.121 30.197 30.300 0.030 0.000 0.870 182 R HN 0.375 nan 8.270 nan 0.000 0.451 183 K N -1.219 119.192 120.400 0.018 0.000 2.374 183 K HA 0.188 4.494 4.320 -0.024 0.000 0.202 183 K C 0.855 177.458 176.600 0.006 0.000 1.040 183 K CA 0.163 56.451 56.287 0.003 0.000 1.085 183 K CB 1.146 33.636 32.500 -0.018 0.000 0.873 183 K HN -0.124 nan 8.250 nan 0.000 0.539 184 S N 0.942 116.658 115.700 0.027 0.000 2.557 184 S HA 0.105 4.560 4.470 -0.024 0.000 0.223 184 S C -0.349 174.285 174.600 0.056 0.000 0.969 184 S CA -0.212 58.013 58.200 0.041 0.000 0.927 184 S CB 0.031 63.275 63.200 0.072 0.000 0.806 184 S HN 0.183 nan 8.310 nan 0.000 0.489 185 K N 0.610 121.039 120.400 0.048 0.000 3.096 185 K HA -0.208 4.098 4.320 -0.024 0.000 0.266 185 K C 0.815 177.445 176.600 0.051 0.000 1.043 185 K CA 0.382 56.694 56.287 0.042 0.000 0.758 185 K CB -2.365 30.153 32.500 0.030 0.000 1.260 185 K HN 0.650 nan 8.250 nan 0.000 0.481 186 G N 0.065 108.904 108.800 0.066 0.000 2.184 186 G HA2 -0.335 3.610 3.960 -0.024 0.000 0.264 186 G HA3 -0.335 3.610 3.960 -0.024 0.000 0.264 186 G C 0.656 175.604 174.900 0.080 0.000 0.975 186 G CA 0.679 45.820 45.100 0.067 0.000 0.642 186 G HN 0.262 nan 8.290 nan 0.000 0.536 187 K N -0.854 119.606 120.400 0.100 0.000 2.404 187 K HA 0.282 4.587 4.320 -0.024 0.000 0.194 187 K C 0.028 176.746 176.600 0.197 0.000 1.023 187 K CA -0.123 56.232 56.287 0.113 0.000 1.094 187 K CB 0.275 32.826 32.500 0.086 0.000 0.841 187 K HN 0.574 nan 8.250 nan 0.000 0.523 188 Y N 0.190 120.523 120.300 0.054 0.000 2.442 188 Y HA 0.511 5.047 4.550 -0.022 0.000 0.344 188 Y C -1.275 174.692 175.900 0.111 0.000 0.976 188 Y CA -1.370 56.778 58.100 0.080 0.000 1.040 188 Y CB 1.616 40.107 38.460 0.051 0.000 1.228 188 Y HN -0.034 nan 8.280 nan 0.000 0.451 189 A N 4.837 127.466 122.820 -0.318 0.000 2.355 189 A HA 0.630 4.935 4.320 -0.024 0.000 0.324 189 A C -2.391 174.962 177.584 -0.384 0.000 1.117 189 A CA -0.552 51.361 52.037 -0.208 0.000 0.785 189 A CB 0.820 19.763 19.000 -0.095 0.000 1.254 189 A HN 0.689 nan 8.150 nan 0.000 0.453 190 Y N 1.731 121.893 120.300 -0.230 0.000 2.341 190 Y HA 0.593 5.129 4.550 -0.023 0.000 0.338 190 Y C -0.970 174.921 175.900 -0.016 0.000 0.965 190 Y CA -1.242 56.793 58.100 -0.108 0.000 1.108 190 Y CB 1.397 39.917 38.460 0.101 0.000 1.180 190 Y HN 0.551 nan 8.280 nan 0.000 0.458 191 L N 8.224 129.213 121.223 -0.390 0.000 2.255 191 L HA 0.540 4.865 4.340 -0.024 0.000 0.289 191 L C -0.609 175.943 176.870 -0.530 0.000 1.046 191 L CA -0.360 54.293 54.840 -0.312 0.000 0.816 191 L CB 0.402 42.399 42.059 -0.103 0.000 1.197 191 L HN 0.661 nan 8.230 nan 0.000 0.427 192 L N -0.019 120.988 121.223 -0.360 0.000 2.491 192 L HA 0.627 4.952 4.340 -0.024 0.000 0.254 192 L C -0.833 175.974 176.870 -0.105 0.000 1.048 192 L CA -1.051 53.626 54.840 -0.271 0.000 0.855 192 L CB 1.912 43.824 42.059 -0.244 0.000 1.466 192 L HN 0.310 nan 8.230 nan 0.000 0.409 193 E N 0.639 120.816 120.200 -0.039 0.000 2.392 193 E HA 0.080 4.416 4.350 -0.024 0.000 0.264 193 E C 0.876 177.507 176.600 0.052 0.000 1.024 193 E CA 0.496 56.888 56.400 -0.014 0.000 0.903 193 E CB 1.369 31.097 29.700 0.046 0.000 0.963 193 E HN 0.766 nan 8.360 nan 0.000 0.432 194 S N 1.722 117.424 115.700 0.003 0.000 2.383 194 S HA -0.259 4.197 4.470 -0.024 0.000 0.229 194 S C 1.970 176.658 174.600 0.147 0.000 1.030 194 S CA 1.850 60.074 58.200 0.040 0.000 1.002 194 S CB -0.815 62.370 63.200 -0.025 0.000 0.829 194 S HN 0.727 nan 8.310 nan 0.000 0.467 195 T N 0.715 115.377 114.554 0.179 0.000 2.684 195 T HA -0.116 4.219 4.350 -0.024 0.000 0.267 195 T C 1.780 176.846 174.700 0.611 0.000 1.036 195 T CA 1.731 64.052 62.100 0.368 0.000 1.148 195 T CB -0.659 68.483 68.868 0.456 0.000 0.863 195 T HN 0.333 nan 8.240 nan 0.000 0.436 196 M N 1.797 121.679 119.600 0.471 0.000 2.132 196 M HA 0.090 4.555 4.480 -0.024 0.000 0.263 196 M C 2.405 178.921 176.300 0.360 0.000 1.065 196 M CA 1.121 56.672 55.300 0.417 0.000 1.122 196 M CB -0.767 32.039 32.600 0.343 0.000 1.365 196 M HN 0.200 nan 8.290 nan 0.000 0.411 197 N N 0.585 119.454 118.700 0.282 0.000 2.069 197 N HA -0.185 4.540 4.740 -0.024 0.000 0.191 197 N C 1.487 177.140 175.510 0.238 0.000 1.031 197 N CA 1.682 54.865 53.050 0.222 0.000 0.852 197 N CB -0.052 38.526 38.487 0.150 0.000 1.018 197 N HN 0.464 nan 8.380 nan 0.000 0.423 198 E N -1.484 118.901 120.200 0.310 0.000 2.150 198 E HA -0.179 4.156 4.350 -0.024 0.000 0.193 198 E C 1.572 178.402 176.600 0.384 0.000 0.985 198 E CA 0.611 57.224 56.400 0.355 0.000 0.814 198 E CB -0.179 29.767 29.700 0.410 0.000 0.752 198 E HN 0.478 nan 8.360 nan 0.000 0.466 199 Y N 1.431 121.882 120.300 0.251 0.000 2.133 199 Y HA -0.191 4.343 4.550 -0.028 0.000 0.287 199 Y C 1.894 177.770 175.900 -0.041 0.000 1.134 199 Y CA 1.534 59.564 58.100 -0.116 0.000 1.133 199 Y CB -0.212 37.952 38.460 -0.494 0.000 0.987 199 Y HN -0.089 nan 8.280 nan 0.000 0.502 200 I N 0.507 121.034 120.570 -0.072 0.000 2.264 200 I HA -0.310 3.845 4.170 -0.024 0.000 0.248 200 I C 2.440 178.498 176.117 -0.097 0.000 1.111 200 I CA 1.985 63.216 61.300 -0.115 0.000 1.382 200 I CB -0.654 37.403 38.000 0.095 0.000 1.060 200 I HN 0.323 nan 8.210 nan 0.000 0.418 201 E N 0.792 120.991 120.200 -0.000 0.000 2.209 201 E HA -0.234 4.102 4.350 -0.024 0.000 0.196 201 E C 1.415 178.014 176.600 -0.001 0.000 0.993 201 E CA 0.968 57.385 56.400 0.030 0.000 0.819 201 E CB 0.198 29.953 29.700 0.092 0.000 0.745 201 E HN 0.429 nan 8.360 nan 0.000 0.477 202 Q N 0.361 120.126 119.800 -0.059 0.000 2.201 202 Q HA 0.158 4.484 4.340 -0.024 0.000 0.217 202 Q C -0.444 175.461 176.000 -0.158 0.000 0.860 202 Q CA 0.121 55.890 55.803 -0.056 0.000 0.984 202 Q CB 0.711 29.475 28.738 0.043 0.000 1.095 202 Q HN 0.005 nan 8.270 nan 0.000 0.477 203 R N 0.507 120.887 120.500 -0.200 0.000 2.637 203 R HA 0.398 4.724 4.340 -0.024 0.000 0.291 203 R C -0.063 176.186 176.300 -0.086 0.000 0.963 203 R CA -0.698 55.288 56.100 -0.191 0.000 0.901 203 R CB 1.431 31.553 30.300 -0.296 0.000 1.160 203 R HN -0.016 nan 8.270 nan 0.000 0.457 204 K N 2.708 123.077 120.400 -0.053 0.000 2.485 204 K HA 0.040 4.346 4.320 -0.024 0.000 0.277 204 K C -1.348 175.243 176.600 -0.015 0.000 0.990 204 K CA -0.825 55.449 56.287 -0.022 0.000 0.994 204 K CB 0.449 32.943 32.500 -0.010 0.000 0.906 204 K HN 0.290 nan 8.250 nan 0.000 0.488 205 P HA 0.117 nan 4.420 nan 0.000 0.255 205 P C -0.774 176.528 177.300 0.003 0.000 1.357 205 P CA -0.108 62.993 63.100 0.001 0.000 0.839 205 P CB -0.290 31.415 31.700 0.007 0.000 1.356 206 c N 0.928 119.527 118.600 -0.003 0.000 4.454 206 c HA -0.106 4.450 4.570 -0.024 0.000 0.301 206 c C 1.059 175.157 174.090 0.014 0.000 1.366 206 c CA 0.911 57.242 56.329 0.003 0.000 2.016 206 c CB -3.030 39.483 42.510 0.005 0.000 1.253 206 c HN 0.526 nan 8.230 nan 0.000 0.770 207 D N -0.470 119.941 120.400 0.019 0.000 2.431 207 D HA 0.179 4.804 4.640 -0.024 0.000 0.213 207 D C 0.538 176.860 176.300 0.037 0.000 1.130 207 D CA 0.818 54.834 54.000 0.026 0.000 0.834 207 D CB 0.079 40.894 40.800 0.025 0.000 0.985 207 D HN 0.700 nan 8.370 nan 0.000 0.504 208 T N -2.776 111.803 114.554 0.041 0.000 2.930 208 T HA 0.710 5.045 4.350 -0.024 0.000 0.290 208 T C -0.366 174.367 174.700 0.055 0.000 1.052 208 T CA -0.948 61.186 62.100 0.056 0.000 1.017 208 T CB 2.503 71.415 68.868 0.074 0.000 1.137 208 T HN 0.077 nan 8.240 nan 0.000 0.511 209 M N 1.287 120.924 119.600 0.062 0.000 2.421 209 M HA 0.449 4.914 4.480 -0.024 0.000 0.287 209 M C -1.458 174.879 176.300 0.063 0.000 1.183 209 M CA -0.751 54.584 55.300 0.058 0.000 0.916 209 M CB 2.383 35.009 32.600 0.044 0.000 1.701 209 M HN 0.859 nan 8.290 nan 0.000 0.470 210 K N 3.189 123.628 120.400 0.065 0.000 2.276 210 K HA 0.535 4.841 4.320 -0.024 0.000 0.283 210 K C -1.905 174.717 176.600 0.037 0.000 1.044 210 K CA -0.372 55.949 56.287 0.056 0.000 0.944 210 K CB 1.292 33.833 32.500 0.068 0.000 1.012 210 K HN 0.588 nan 8.250 nan 0.000 0.472 211 V N 4.421 124.350 119.914 0.024 0.000 2.656 211 V HA 0.688 4.793 4.120 -0.024 0.000 0.307 211 V C -0.197 175.901 176.094 0.008 0.000 1.051 211 V CA 0.840 63.149 62.300 0.015 0.000 0.893 211 V CB 1.013 32.842 31.823 0.010 0.000 0.999 211 V HN 1.172 nan 8.190 nan 0.000 0.426 212 G N 4.266 113.070 108.800 0.007 0.000 2.782 212 G HA2 0.164 4.109 3.960 -0.024 0.000 0.228 212 G HA3 0.164 4.109 3.960 -0.024 0.000 0.228 212 G C 0.232 175.133 174.900 0.002 0.000 1.372 212 G CA -0.185 44.918 45.100 0.006 0.000 0.862 212 G HN 1.729 nan 8.290 nan 0.000 0.547 213 G N -0.512 108.290 108.800 0.003 0.000 2.547 213 G HA2 0.531 4.476 3.960 -0.024 0.000 0.291 213 G HA3 0.531 4.476 3.960 -0.024 0.000 0.291 213 G C 0.126 175.014 174.900 -0.020 0.000 1.211 213 G CA -0.107 44.989 45.100 -0.007 0.000 0.950 213 G HN 0.833 nan 8.290 nan 0.000 0.504 214 N N -0.910 117.764 118.700 -0.044 0.000 2.482 214 N HA 0.153 4.879 4.740 -0.024 0.000 0.260 214 N C 1.000 176.452 175.510 -0.097 0.000 1.236 214 N CA -0.640 52.357 53.050 -0.089 0.000 0.938 214 N CB 1.494 39.912 38.487 -0.115 0.000 1.128 214 N HN 0.128 nan 8.380 nan 0.000 0.448 215 L N 0.165 121.270 121.223 -0.197 0.000 2.375 215 L HA 0.122 4.447 4.340 -0.024 0.000 0.215 215 L C 0.527 177.247 176.870 -0.250 0.000 1.108 215 L CA 1.022 55.727 54.840 -0.225 0.000 0.830 215 L CB -0.673 41.059 42.059 -0.546 0.000 0.959 215 L HN 0.671 nan 8.230 nan 0.000 0.457 216 D N -3.653 116.550 120.400 -0.328 0.000 2.664 216 D HA 0.414 5.039 4.640 -0.024 0.000 0.292 216 D C -0.819 175.360 176.300 -0.202 0.000 1.214 216 D CA -0.702 53.156 54.000 -0.237 0.000 0.932 216 D CB 1.478 42.081 40.800 -0.328 0.000 1.420 216 D HN -0.265 nan 8.370 nan 0.000 0.471 217 S N -1.070 114.534 115.700 -0.160 0.000 2.614 217 S HA 0.665 5.120 4.470 -0.024 0.000 0.288 217 S C -1.101 173.393 174.600 -0.177 0.000 1.137 217 S CA -0.676 57.426 58.200 -0.164 0.000 0.992 217 S CB 0.305 63.434 63.200 -0.120 0.000 1.026 217 S HN 0.739 nan 8.310 nan 0.000 0.486 218 K N 2.232 122.494 120.400 -0.229 0.000 2.491 218 K HA 0.794 5.099 4.320 -0.024 0.000 0.275 218 K C -0.570 175.829 176.600 -0.336 0.000 0.982 218 K CA -1.115 55.021 56.287 -0.253 0.000 0.794 218 K CB 0.675 33.030 32.500 -0.242 0.000 1.488 218 K HN 0.705 nan 8.250 nan 0.000 0.360 219 G N -0.317 108.254 108.800 -0.381 0.000 2.692 219 G HA2 0.562 4.508 3.960 -0.024 0.000 0.291 219 G HA3 0.562 4.508 3.960 -0.024 0.000 0.291 219 G C -2.065 172.541 174.900 -0.489 0.000 1.423 219 G CA -0.676 44.134 45.100 -0.484 0.000 0.843 219 G HN 0.292 nan 8.290 nan 0.000 0.486 220 Y N -0.315 119.682 120.300 -0.504 0.000 2.334 220 Y HA 0.710 5.248 4.550 -0.019 0.000 0.328 220 Y C 0.936 176.509 175.900 -0.546 0.000 1.130 220 Y CA -0.659 57.102 58.100 -0.564 0.000 1.163 220 Y CB 2.048 40.012 38.460 -0.826 0.000 1.207 220 Y HN 0.735 nan 8.280 nan 0.000 0.471 221 G N 1.687 110.519 108.800 0.053 0.000 2.605 221 G HA2 0.621 4.567 3.960 -0.024 0.000 0.296 221 G HA3 0.621 4.567 3.960 -0.024 0.000 0.296 221 G C -1.353 173.915 174.900 0.613 0.000 1.304 221 G CA -1.030 44.269 45.100 0.332 0.000 0.941 221 G HN 0.546 nan 8.290 nan 0.000 0.475 222 I N 1.362 122.247 120.570 0.526 0.000 2.416 222 I HA 0.401 4.556 4.170 -0.024 0.000 0.288 222 I C 0.729 176.943 176.117 0.162 0.000 1.051 222 I CA -0.311 61.173 61.300 0.307 0.000 1.375 222 I CB 1.291 39.400 38.000 0.182 0.000 1.407 222 I HN 0.483 nan 8.210 nan 0.000 0.516 223 A N 5.346 128.161 122.820 -0.008 0.000 2.324 223 A HA 0.810 5.115 4.320 -0.024 0.000 0.330 223 A C 0.002 177.447 177.584 -0.233 0.000 1.165 223 A CA -0.399 51.457 52.037 -0.302 0.000 0.813 223 A CB 1.079 19.718 19.000 -0.601 0.000 1.197 223 A HN 0.749 nan 8.150 nan 0.000 0.484 224 T N -0.103 114.292 114.554 -0.264 0.000 2.906 224 T HA 0.746 5.081 4.350 -0.024 0.000 0.295 224 T C -3.152 171.409 174.700 -0.232 0.000 1.075 224 T CA -2.156 59.824 62.100 -0.201 0.000 1.005 224 T CB 1.472 70.257 68.868 -0.140 0.000 1.136 224 T HN 0.318 nan 8.240 nan 0.000 0.498 225 P HA 0.177 nan 4.420 nan 0.000 0.269 225 P C -0.375 176.825 177.300 -0.167 0.000 1.209 225 P CA -0.481 62.502 63.100 -0.194 0.000 0.776 225 P CB 0.377 31.984 31.700 -0.155 0.000 0.876 226 K N 1.912 122.211 120.400 -0.169 0.000 2.453 226 K HA 0.195 4.501 4.320 -0.024 0.000 0.280 226 K C 1.188 177.734 176.600 -0.091 0.000 1.045 226 K CA 1.096 57.306 56.287 -0.128 0.000 1.059 226 K CB -0.835 31.591 32.500 -0.123 0.000 0.901 226 K HN 0.792 nan 8.250 nan 0.000 0.475 227 G N 2.176 110.933 108.800 -0.073 0.000 2.176 227 G HA2 -0.305 3.641 3.960 -0.024 0.000 0.253 227 G HA3 -0.305 3.641 3.960 -0.024 0.000 0.253 227 G C 0.143 175.011 174.900 -0.053 0.000 0.979 227 G CA 0.371 45.439 45.100 -0.053 0.000 0.641 227 G HN 0.710 nan 8.290 nan 0.000 0.530 228 S N 0.632 116.290 115.700 -0.069 0.000 2.558 228 S HA 0.373 4.828 4.470 -0.024 0.000 0.293 228 S C 1.940 176.508 174.600 -0.053 0.000 1.292 228 S CA 1.061 59.220 58.200 -0.070 0.000 1.063 228 S CB 0.737 63.881 63.200 -0.094 0.000 0.831 228 S HN 1.624 nan 8.310 nan 0.000 0.499 229 S N 4.963 120.636 115.700 -0.046 0.000 2.515 229 S HA 0.017 4.472 4.470 -0.024 0.000 0.231 229 S C 1.695 176.279 174.600 -0.027 0.000 0.987 229 S CA 0.296 58.478 58.200 -0.029 0.000 0.936 229 S CB -0.428 62.759 63.200 -0.022 0.000 0.766 229 S HN 0.747 nan 8.310 nan 0.000 0.528 230 L N 1.197 122.389 121.223 -0.052 0.000 2.201 230 L HA 0.015 4.341 4.340 -0.024 0.000 0.212 230 L C 2.764 179.622 176.870 -0.020 0.000 1.105 230 L CA 0.995 55.803 54.840 -0.054 0.000 0.775 230 L CB -0.998 40.985 42.059 -0.127 0.000 0.913 230 L HN 0.554 nan 8.230 nan 0.000 0.440 231 G N -0.864 107.921 108.800 -0.026 0.000 2.446 231 G HA2 -0.265 3.680 3.960 -0.024 0.000 0.217 231 G HA3 -0.265 3.680 3.960 -0.024 0.000 0.217 231 G C 1.507 176.417 174.900 0.017 0.000 1.168 231 G CA 1.286 46.381 45.100 -0.009 0.000 0.771 231 G HN 0.272 nan 8.290 nan 0.000 0.551 232 T N 2.143 116.706 114.554 0.016 0.000 2.643 232 T HA -0.081 4.255 4.350 -0.024 0.000 0.264 232 T C 0.302 175.025 174.700 0.038 0.000 1.045 232 T CA 1.742 63.857 62.100 0.025 0.000 1.155 232 T CB -0.958 67.921 68.868 0.019 0.000 0.863 232 T HN 0.302 nan 8.240 nan 0.000 0.420 233 P HA 0.040 nan 4.420 nan 0.000 0.218 233 P C 1.646 178.992 177.300 0.076 0.000 1.149 233 P CA 0.628 63.767 63.100 0.066 0.000 0.817 233 P CB -0.271 31.480 31.700 0.087 0.000 0.785 234 V N 0.773 120.736 119.914 0.081 0.000 2.343 234 V HA -0.242 3.864 4.120 -0.024 0.000 0.247 234 V C 2.603 178.736 176.094 0.066 0.000 1.051 234 V CA 2.346 64.698 62.300 0.086 0.000 1.036 234 V CB -1.583 30.289 31.823 0.082 0.000 0.654 234 V HN 0.167 nan 8.190 nan 0.000 0.451 235 N N 0.246 118.982 118.700 0.060 0.000 2.084 235 N HA -0.147 4.578 4.740 -0.024 0.000 0.190 235 N C 1.688 177.224 175.510 0.043 0.000 1.030 235 N CA 1.664 54.749 53.050 0.060 0.000 0.849 235 N CB -0.293 38.226 38.487 0.054 0.000 1.012 235 N HN 0.435 nan 8.380 nan 0.000 0.423 236 L N -0.292 120.951 121.223 0.035 0.000 2.083 236 L HA -0.116 4.209 4.340 -0.024 0.000 0.209 236 L C 2.443 179.312 176.870 -0.001 0.000 1.083 236 L CA 1.245 56.097 54.840 0.021 0.000 0.752 236 L CB -0.730 41.346 42.059 0.028 0.000 0.899 236 L HN 0.258 nan 8.230 nan 0.000 0.433 237 A N -0.225 122.595 122.820 0.001 0.000 1.902 237 A HA -0.139 4.166 4.320 -0.024 0.000 0.217 237 A C 2.351 179.884 177.584 -0.086 0.000 1.181 237 A CA 1.685 53.684 52.037 -0.063 0.000 0.623 237 A CB -0.768 18.225 19.000 -0.012 0.000 0.818 237 A HN 0.189 nan 8.150 nan 0.000 0.443 238 V N 0.326 120.235 119.914 -0.009 0.000 2.295 238 V HA -0.269 3.836 4.120 -0.024 0.000 0.246 238 V C 2.578 178.685 176.094 0.021 0.000 1.049 238 V CA 2.019 64.338 62.300 0.031 0.000 1.024 238 V CB -0.793 31.096 31.823 0.110 0.000 0.648 238 V HN 0.580 nan 8.190 nan 0.000 0.447 239 L N -0.218 121.014 121.223 0.015 0.000 2.046 239 L HA -0.218 4.108 4.340 -0.024 0.000 0.208 239 L C 2.566 179.425 176.870 -0.018 0.000 1.077 239 L CA 2.016 56.861 54.840 0.008 0.000 0.747 239 L CB -0.710 41.355 42.059 0.011 0.000 0.896 239 L HN 0.326 nan 8.230 nan 0.000 0.432 240 K N 0.871 121.239 120.400 -0.054 0.000 2.026 240 K HA -0.164 4.142 4.320 -0.024 0.000 0.208 240 K C 2.165 178.706 176.600 -0.099 0.000 1.048 240 K CA 1.253 57.491 56.287 -0.082 0.000 0.929 240 K CB -0.079 32.344 32.500 -0.129 0.000 0.713 240 K HN 0.201 nan 8.250 nan 0.000 0.439 241 L N 0.512 121.650 121.223 -0.141 0.000 2.083 241 L HA -0.175 4.151 4.340 -0.024 0.000 0.209 241 L C 2.693 179.554 176.870 -0.016 0.000 1.083 241 L CA 1.245 56.024 54.840 -0.101 0.000 0.752 241 L CB -0.627 41.363 42.059 -0.114 0.000 0.899 241 L HN 0.298 nan 8.230 nan 0.000 0.433 242 S N 0.209 115.915 115.700 0.009 0.000 2.351 242 S HA -0.251 4.204 4.470 -0.024 0.000 0.220 242 S C 1.863 176.475 174.600 0.020 0.000 1.035 242 S CA 1.859 60.081 58.200 0.035 0.000 1.031 242 S CB -0.174 63.052 63.200 0.044 0.000 0.928 242 S HN 0.475 nan 8.310 nan 0.000 0.433 243 E N 0.259 120.463 120.200 0.006 0.000 2.204 243 E HA -0.118 4.217 4.350 -0.024 0.000 0.194 243 E C 2.222 178.827 176.600 0.007 0.000 0.989 243 E CA 0.920 57.324 56.400 0.006 0.000 0.824 243 E CB -0.128 29.574 29.700 0.002 0.000 0.756 243 E HN 0.670 nan 8.360 nan 0.000 0.477 244 Q N -0.615 119.186 119.800 0.003 0.000 2.472 244 Q HA 0.025 4.351 4.340 -0.024 0.000 0.208 244 Q C 1.062 177.074 176.000 0.020 0.000 0.958 244 Q CA 0.479 56.288 55.803 0.010 0.000 0.932 244 Q CB 0.593 29.334 28.738 0.006 0.000 1.007 244 Q HN 0.413 nan 8.270 nan 0.000 0.508 245 G N 0.117 108.931 108.800 0.025 0.000 2.159 245 G HA2 -0.286 3.659 3.960 -0.024 0.000 0.256 245 G HA3 -0.286 3.659 3.960 -0.024 0.000 0.256 245 G C 0.807 175.736 174.900 0.048 0.000 0.977 245 G CA 0.390 45.512 45.100 0.037 0.000 0.652 245 G HN 0.282 nan 8.290 nan 0.000 0.531 246 V N 0.917 120.855 119.914 0.040 0.000 2.358 246 V HA -0.117 3.988 4.120 -0.024 0.000 0.246 246 V C 2.936 179.072 176.094 0.070 0.000 1.047 246 V CA 2.226 64.551 62.300 0.042 0.000 1.035 246 V CB -0.497 31.335 31.823 0.016 0.000 0.658 246 V HN 0.520 nan 8.190 nan 0.000 0.452 247 L N -0.216 121.064 121.223 0.094 0.000 2.012 247 L HA -0.191 4.134 4.340 -0.024 0.000 0.210 247 L C 2.413 179.414 176.870 0.217 0.000 1.073 247 L CA 1.707 56.659 54.840 0.187 0.000 0.748 247 L CB -0.964 41.233 42.059 0.229 0.000 0.891 247 L HN 0.320 nan 8.230 nan 0.000 0.431 248 D N 0.338 120.824 120.400 0.143 0.000 2.117 248 D HA -0.202 4.424 4.640 -0.024 0.000 0.197 248 D C 2.113 178.501 176.300 0.146 0.000 0.987 248 D CA 1.243 55.319 54.000 0.127 0.000 0.829 248 D CB -0.076 40.773 40.800 0.082 0.000 0.961 248 D HN 0.250 nan 8.370 nan 0.000 0.460 249 K N 0.541 121.013 120.400 0.121 0.000 2.032 249 K HA -0.116 4.190 4.320 -0.024 0.000 0.209 249 K C 2.300 178.993 176.600 0.154 0.000 1.048 249 K CA 0.842 57.195 56.287 0.110 0.000 0.927 249 K CB -0.139 32.404 32.500 0.073 0.000 0.712 249 K HN 0.083 nan 8.250 nan 0.000 0.441 250 L N 0.503 121.846 121.223 0.199 0.000 2.056 250 L HA -0.177 4.148 4.340 -0.024 0.000 0.207 250 L C 2.560 179.792 176.870 0.603 0.000 1.078 250 L CA 1.275 56.305 54.840 0.316 0.000 0.749 250 L CB -0.422 41.687 42.059 0.083 0.000 0.901 250 L HN 0.189 nan 8.230 nan 0.000 0.433 251 K N 0.818 121.548 120.400 0.550 0.000 2.032 251 K HA -0.234 4.072 4.320 -0.024 0.000 0.209 251 K C 1.927 178.753 176.600 0.378 0.000 1.048 251 K CA 1.823 58.336 56.287 0.377 0.000 0.927 251 K CB -0.191 32.325 32.500 0.027 0.000 0.712 251 K HN 0.064 nan 8.250 nan 0.000 0.441 252 N N 0.668 119.549 118.700 0.302 0.000 2.149 252 N HA -0.185 4.541 4.740 -0.024 0.000 0.188 252 N C 1.474 177.115 175.510 0.218 0.000 1.019 252 N CA 1.457 54.692 53.050 0.307 0.000 0.857 252 N CB -0.078 38.542 38.487 0.222 0.000 0.997 252 N HN 0.298 nan 8.380 nan 0.000 0.426 253 K N -0.953 119.521 120.400 0.124 0.000 2.009 253 K HA -0.155 4.150 4.320 -0.024 0.000 0.210 253 K C 1.309 177.784 176.600 -0.209 0.000 1.049 253 K CA 1.643 57.850 56.287 -0.133 0.000 0.929 253 K CB -0.265 32.047 32.500 -0.313 0.000 0.714 253 K HN 0.306 nan 8.250 nan 0.000 0.440 254 W N -1.321 120.129 121.300 0.252 0.000 3.077 254 W HA 0.108 4.751 4.660 -0.029 0.000 0.266 254 W C 1.754 178.276 176.519 0.005 0.000 1.300 254 W CA -0.802 56.613 57.345 0.117 0.000 1.586 254 W CB 0.207 29.709 29.460 0.069 0.000 1.103 254 W HN 0.202 nan 8.180 nan 0.000 0.652 255 W N -2.244 119.052 121.300 -0.007 0.000 2.922 255 W HA -0.005 4.645 4.660 -0.017 0.000 0.260 255 W C 1.333 177.626 176.519 -0.377 0.000 1.088 255 W CA 0.726 57.872 57.345 -0.332 0.000 1.694 255 W CB -0.568 28.271 29.460 -1.035 0.000 1.064 255 W HN -0.147 nan 8.180 nan 0.000 0.611 256 Y N 0.086 120.598 120.300 0.352 0.000 2.559 256 Y HA 0.047 4.587 4.550 -0.016 0.000 0.279 256 Y C 1.919 177.887 175.900 0.114 0.000 1.117 256 Y CA 0.122 58.342 58.100 0.201 0.000 1.263 256 Y CB -1.004 37.560 38.460 0.173 0.000 1.230 256 Y HN -0.235 nan 8.280 nan 0.000 0.528 257 D N 0.995 121.518 120.400 0.206 0.000 2.182 257 D HA -0.139 4.486 4.640 -0.024 0.000 0.201 257 D C 1.305 177.632 176.300 0.045 0.000 0.986 257 D CA 1.397 55.448 54.000 0.085 0.000 0.847 257 D CB -0.203 40.600 40.800 0.005 0.000 0.942 257 D HN 0.515 nan 8.370 nan 0.000 0.467 258 K N 0.184 120.615 120.400 0.050 0.000 2.469 258 K HA 0.295 4.601 4.320 -0.024 0.000 0.201 258 K C 0.924 177.548 176.600 0.040 0.000 1.028 258 K CA -0.258 56.053 56.287 0.040 0.000 1.170 258 K CB 0.355 32.890 32.500 0.058 0.000 0.874 258 K HN -0.135 nan 8.250 nan 0.000 0.507 259 G N 1.576 110.420 108.800 0.072 0.000 2.340 259 G HA2 -0.044 3.901 3.960 -0.024 0.000 0.245 259 G HA3 -0.044 3.901 3.960 -0.024 0.000 0.245 259 G C -0.267 174.652 174.900 0.031 0.000 1.294 259 G CA -0.423 44.714 45.100 0.062 0.000 0.896 259 G HN 0.433 nan 8.290 nan 0.000 0.522 260 E N 0.883 121.084 120.200 0.001 0.000 2.526 260 E HA 0.070 4.405 4.350 -0.024 0.000 0.208 260 E C 0.506 177.109 176.600 0.004 0.000 0.997 260 E CA -0.105 56.295 56.400 -0.001 0.000 0.961 260 E CB 0.691 30.379 29.700 -0.020 0.000 1.030 260 E HN 0.437 nan 8.360 nan 0.000 0.483 261 c N 1.077 119.685 118.600 0.013 0.000 2.742 261 c HA 0.551 5.107 4.570 -0.024 0.000 0.283 261 c C 0.921 175.027 174.090 0.026 0.000 1.451 261 c CA -0.145 56.194 56.329 0.016 0.000 1.785 261 c CB -0.661 41.857 42.510 0.013 0.000 2.664 261 c HN 0.550 nan 8.230 nan 0.000 0.544 262 G N 0.000 108.817 108.800 0.029 0.000 5.446 262 G HA2 0.000 3.945 3.960 -0.024 0.000 0.244 262 G HA3 0.000 3.945 3.960 -0.024 0.000 0.244 262 G CA 0.000 45.118 45.100 0.030 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925