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 2oxi_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 T N 1.209 115.741 114.554 -0.037 0.000 3.051 2 T HA 0.537 4.922 4.350 0.058 0.000 0.255 2 T C 0.863 175.525 174.700 -0.064 0.000 1.085 2 T CA 0.655 62.714 62.100 -0.068 0.000 1.109 2 T CB -0.491 68.305 68.868 -0.120 0.000 0.921 2 T HN 0.825 nan 8.240 nan 0.000 0.488 3 A N 1.290 124.085 122.820 -0.042 0.000 2.591 3 A HA 0.430 4.785 4.320 0.058 0.000 0.244 3 A C 1.823 179.385 177.584 -0.037 0.000 1.031 3 A CA 0.565 52.581 52.037 -0.034 0.000 0.767 3 A CB -1.284 17.703 19.000 -0.022 0.000 0.942 3 A HN 1.528 nan 8.150 nan 0.000 0.514 4 G N 1.624 110.400 108.800 -0.039 0.000 2.234 4 G HA2 -0.282 3.712 3.960 0.058 0.000 0.260 4 G HA3 -0.282 3.712 3.960 0.058 0.000 0.260 4 G C 0.246 175.122 174.900 -0.040 0.000 0.987 4 G CA 0.985 46.063 45.100 -0.037 0.000 0.625 4 G HN 1.566 nan 8.290 nan 0.000 0.532 5 K N 0.158 120.528 120.400 -0.049 0.000 2.208 5 K HA 0.755 5.110 4.320 0.058 0.000 0.247 5 K C 0.055 176.616 176.600 -0.065 0.000 0.953 5 K CA -0.922 55.335 56.287 -0.050 0.000 0.837 5 K CB 2.477 34.948 32.500 -0.047 0.000 1.131 5 K HN 0.137 nan 8.250 nan 0.000 0.431 6 V N 3.723 123.605 119.914 -0.053 0.000 2.540 6 V HA 0.047 4.202 4.120 0.058 0.000 0.297 6 V C 0.416 176.464 176.094 -0.077 0.000 1.024 6 V CA 0.145 62.413 62.300 -0.053 0.000 1.105 6 V CB -0.086 31.722 31.823 -0.025 0.000 0.938 6 V HN 0.625 nan 8.190 nan 0.000 0.482 7 I N 5.572 126.072 120.570 -0.117 0.000 2.385 7 I HA 0.361 4.566 4.170 0.058 0.000 0.294 7 I C 0.349 176.424 176.117 -0.071 0.000 0.988 7 I CA -0.508 60.686 61.300 -0.178 0.000 1.265 7 I CB 1.278 39.021 38.000 -0.428 0.000 1.388 7 I HN 0.532 nan 8.210 nan 0.000 0.480 8 K N 5.914 126.294 120.400 -0.033 0.000 2.240 8 K HA 0.551 4.905 4.320 0.058 0.000 0.271 8 K C -0.826 175.813 176.600 0.064 0.000 1.018 8 K CA -0.424 55.883 56.287 0.032 0.000 0.874 8 K CB 1.412 33.932 32.500 0.034 0.000 1.098 8 K HN 0.797 nan 8.250 nan 0.000 0.458 9 C N 0.208 119.581 119.300 0.121 0.000 3.336 9 C HA 0.524 5.019 4.460 0.058 0.000 0.339 9 C C -1.241 173.859 174.990 0.183 0.000 1.468 9 C CA -1.338 57.785 59.018 0.174 0.000 1.287 9 C CB 0.810 28.719 27.740 0.282 0.000 1.682 9 C HN 0.695 nan 8.230 nan 0.000 0.451 10 K N 0.891 121.420 120.400 0.214 0.000 2.172 10 K HA 0.735 5.090 4.320 0.058 0.000 0.276 10 K C -0.283 176.504 176.600 0.312 0.000 1.013 10 K CA 0.315 56.759 56.287 0.261 0.000 0.913 10 K CB 1.529 34.216 32.500 0.312 0.000 1.055 10 K HN 1.065 nan 8.250 nan 0.000 0.461 11 A N 1.432 124.438 122.820 0.311 0.000 2.520 11 A HA 0.679 5.034 4.320 0.058 0.000 0.298 11 A C -1.355 176.405 177.584 0.294 0.000 1.051 11 A CA -0.856 51.356 52.037 0.292 0.000 0.690 11 A CB 1.578 20.604 19.000 0.043 0.000 1.281 11 A HN 0.679 nan 8.150 nan 0.000 0.402 12 A N 1.656 124.702 122.820 0.378 0.000 2.350 12 A HA 0.562 4.916 4.320 0.058 0.000 0.293 12 A C -0.127 177.545 177.584 0.148 0.000 1.231 12 A CA -0.167 51.967 52.037 0.161 0.000 0.883 12 A CB -0.386 18.582 19.000 -0.053 0.000 1.133 12 A HN 1.174 nan 8.150 nan 0.000 0.533 13 V N 3.749 123.689 119.914 0.044 0.000 2.481 13 V HA 0.316 4.471 4.120 0.058 0.000 0.286 13 V C -0.075 175.893 176.094 -0.211 0.000 1.042 13 V CA -0.460 61.716 62.300 -0.207 0.000 0.928 13 V CB 1.373 32.895 31.823 -0.501 0.000 0.986 13 V HN 0.775 nan 8.190 nan 0.000 0.462 14 L N 4.159 125.216 121.223 -0.277 0.000 2.276 14 L HA 0.436 4.811 4.340 0.058 0.000 0.286 14 L C -0.064 176.583 176.870 -0.372 0.000 1.024 14 L CA 0.249 54.881 54.840 -0.347 0.000 0.826 14 L CB 1.079 42.907 42.059 -0.385 0.000 1.211 14 L HN 0.732 nan 8.230 nan 0.000 0.422 15 W N 2.303 123.541 121.300 -0.102 0.000 2.640 15 W HA 0.243 4.938 4.660 0.058 0.000 0.268 15 W C 0.578 177.058 176.519 -0.064 0.000 1.263 15 W CA -0.078 57.233 57.345 -0.058 0.000 1.344 15 W CB 0.461 29.892 29.460 -0.048 0.000 1.093 15 W HN 0.416 nan 8.180 nan 0.000 0.603 16 E N -0.418 119.829 120.200 0.079 0.000 2.366 16 E HA 0.124 4.509 4.350 0.058 0.000 0.278 16 E C -0.826 175.734 176.600 -0.067 0.000 0.923 16 E CA -0.674 55.740 56.400 0.022 0.000 0.761 16 E CB 2.152 31.872 29.700 0.034 0.000 1.231 16 E HN -0.102 nan 8.360 nan 0.000 0.443 17 E N 1.504 121.667 120.200 -0.062 0.000 2.422 17 E HA 0.008 4.393 4.350 0.058 0.000 0.260 17 E C -0.378 176.166 176.600 -0.092 0.000 1.108 17 E CA 0.215 56.563 56.400 -0.087 0.000 0.943 17 E CB 0.371 30.039 29.700 -0.052 0.000 0.961 17 E HN 0.428 nan 8.360 nan 0.000 0.443 18 K N -0.371 119.963 120.400 -0.110 0.000 3.193 18 K HA -0.192 4.163 4.320 0.058 0.000 0.294 18 K C -0.355 176.177 176.600 -0.113 0.000 1.185 18 K CA 0.903 57.133 56.287 -0.095 0.000 0.866 18 K CB -0.738 31.731 32.500 -0.051 0.000 1.227 18 K HN 0.284 nan 8.250 nan 0.000 0.467 19 K N -0.053 120.247 120.400 -0.167 0.000 2.258 19 K HA 0.496 4.851 4.320 0.058 0.000 0.236 19 K C -2.500 173.938 176.600 -0.270 0.000 1.008 19 K CA -2.219 53.972 56.287 -0.160 0.000 0.869 19 K CB 0.824 33.260 32.500 -0.106 0.000 1.171 19 K HN -0.244 nan 8.250 nan 0.000 0.447 20 P HA 0.227 nan 4.420 nan 0.000 0.274 20 P C -0.467 176.656 177.300 -0.296 0.000 1.237 20 P CA -0.304 62.664 63.100 -0.220 0.000 0.793 20 P CB 0.269 31.921 31.700 -0.079 0.000 0.977 21 F N -0.245 119.595 119.950 -0.182 0.000 2.506 21 F HA 0.170 4.732 4.527 0.057 0.000 0.351 21 F C 1.452 177.204 175.800 -0.080 0.000 1.136 21 F CA 0.749 58.651 58.000 -0.164 0.000 1.298 21 F CB 0.239 39.086 39.000 -0.256 0.000 1.145 21 F HN 0.098 nan 8.300 nan 0.000 0.593 22 S N 3.465 119.261 115.700 0.160 0.000 2.456 22 S HA 0.471 4.976 4.470 0.058 0.000 0.316 22 S C -0.492 174.188 174.600 0.133 0.000 1.089 22 S CA -0.777 57.527 58.200 0.173 0.000 1.101 22 S CB 0.061 63.484 63.200 0.372 0.000 0.995 22 S HN 0.298 nan 8.310 nan 0.000 0.468 23 I N 5.317 125.924 120.570 0.061 0.000 2.421 23 I HA 0.275 4.480 4.170 0.058 0.000 0.291 23 I C 0.730 176.914 176.117 0.112 0.000 1.089 23 I CA 0.225 61.552 61.300 0.046 0.000 1.354 23 I CB -0.094 37.887 38.000 -0.031 0.000 1.413 23 I HN 0.599 nan 8.210 nan 0.000 0.513 24 E N 4.940 125.230 120.200 0.150 0.000 2.299 24 E HA 0.361 4.746 4.350 0.058 0.000 0.260 24 E C -0.586 176.105 176.600 0.152 0.000 0.944 24 E CA -0.804 55.697 56.400 0.167 0.000 0.815 24 E CB 2.151 31.985 29.700 0.223 0.000 1.252 24 E HN 0.448 nan 8.360 nan 0.000 0.418 25 E N 1.408 121.691 120.200 0.139 0.000 2.146 25 E HA 0.363 4.747 4.350 0.058 0.000 0.282 25 E C -0.772 175.905 176.600 0.128 0.000 0.989 25 E CA -0.574 55.901 56.400 0.126 0.000 0.799 25 E CB 1.102 30.864 29.700 0.103 0.000 1.088 25 E HN 0.310 nan 8.360 nan 0.000 0.397 26 V N 0.975 120.966 119.914 0.129 0.000 2.960 26 V HA 0.586 4.741 4.120 0.058 0.000 0.315 26 V C -0.630 175.545 176.094 0.137 0.000 1.087 26 V CA -0.986 61.393 62.300 0.132 0.000 0.982 26 V CB 1.847 33.739 31.823 0.115 0.000 1.039 26 V HN 0.665 nan 8.190 nan 0.000 0.437 27 E N 1.349 121.630 120.200 0.135 0.000 2.134 27 E HA 0.586 4.971 4.350 0.058 0.000 0.278 27 E C -1.131 175.552 176.600 0.138 0.000 0.959 27 E CA -0.578 55.884 56.400 0.104 0.000 0.783 27 E CB 2.018 31.761 29.700 0.072 0.000 1.095 27 E HN 0.659 nan 8.360 nan 0.000 0.399 28 V N 3.361 123.338 119.914 0.105 0.000 2.304 28 V HA 0.358 4.513 4.120 0.058 0.000 0.269 28 V C 0.474 176.545 176.094 -0.038 0.000 1.036 28 V CA -0.827 61.506 62.300 0.055 0.000 0.840 28 V CB 0.658 32.549 31.823 0.113 0.000 1.036 28 V HN 0.812 nan 8.190 nan 0.000 0.466 29 A N 8.818 131.600 122.820 -0.062 0.000 2.547 29 A HA 0.445 4.800 4.320 0.058 0.000 0.233 29 A C -1.721 175.818 177.584 -0.074 0.000 1.067 29 A CA -0.444 51.557 52.037 -0.061 0.000 0.763 29 A CB -0.179 18.787 19.000 -0.057 0.000 1.007 29 A HN 0.652 nan 8.150 nan 0.000 0.506 30 P HA 0.326 nan 4.420 nan 0.000 0.278 30 P C -2.837 174.431 177.300 -0.054 0.000 1.266 30 P CA -1.713 61.352 63.100 -0.058 0.000 0.807 30 P CB 0.031 31.699 31.700 -0.052 0.000 1.094 31 P HA 0.225 nan 4.420 nan 0.000 0.276 31 P C 0.032 177.302 177.300 -0.049 0.000 1.235 31 P CA 0.194 63.267 63.100 -0.046 0.000 0.772 31 P CB 0.830 32.508 31.700 -0.036 0.000 0.871 32 K N 1.663 122.033 120.400 -0.049 0.000 2.583 32 K HA 0.508 4.863 4.320 0.058 0.000 0.266 32 K C 0.494 177.055 176.600 -0.065 0.000 1.037 32 K CA -0.702 55.556 56.287 -0.049 0.000 0.996 32 K CB 0.144 32.621 32.500 -0.039 0.000 1.307 32 K HN 0.485 nan 8.250 nan 0.000 0.502 33 A N 1.421 124.195 122.820 -0.077 0.000 2.492 33 A HA 0.060 4.414 4.320 0.058 0.000 0.254 33 A C -0.466 177.047 177.584 -0.119 0.000 1.091 33 A CA 0.245 52.178 52.037 -0.173 0.000 0.768 33 A CB -0.404 18.504 19.000 -0.153 0.000 1.028 33 A HN 0.865 nan 8.150 nan 0.000 0.498 34 H N 0.126 119.179 119.070 -0.028 0.000 2.826 34 H HA -0.121 4.469 4.556 0.058 0.000 0.306 34 H C -0.193 175.114 175.328 -0.035 0.000 1.235 34 H CA 1.546 57.577 56.048 -0.029 0.000 1.150 34 H CB -1.546 28.198 29.762 -0.030 0.000 1.409 34 H HN 0.899 nan 8.280 nan 0.000 0.420 35 E N -0.340 119.873 120.200 0.022 0.000 2.336 35 E HA 0.688 5.073 4.350 0.058 0.000 0.267 35 E C -0.349 176.248 176.600 -0.006 0.000 0.906 35 E CA -1.049 55.353 56.400 0.003 0.000 0.781 35 E CB 3.032 32.718 29.700 -0.023 0.000 1.261 35 E HN -0.023 nan 8.360 nan 0.000 0.436 36 V N 1.701 121.614 119.914 -0.003 0.000 2.588 36 V HA 0.424 4.579 4.120 0.058 0.000 0.304 36 V C -0.453 175.646 176.094 0.007 0.000 1.042 36 V CA -0.744 61.557 62.300 0.002 0.000 0.877 36 V CB 1.788 33.615 31.823 0.007 0.000 0.996 36 V HN 0.539 nan 8.190 nan 0.000 0.425 37 R N 4.210 124.720 120.500 0.017 0.000 2.407 37 R HA 0.785 5.160 4.340 0.058 0.000 0.303 37 R C -1.285 175.057 176.300 0.070 0.000 0.981 37 R CA -0.422 55.705 56.100 0.045 0.000 0.905 37 R CB 1.184 31.510 30.300 0.043 0.000 1.099 37 R HN 0.714 nan 8.270 nan 0.000 0.459 38 I N 2.960 123.575 120.570 0.076 0.000 2.608 38 I HA 0.331 4.536 4.170 0.058 0.000 0.295 38 I C -0.532 175.538 176.117 -0.077 0.000 1.049 38 I CA -0.966 60.340 61.300 0.010 0.000 1.063 38 I CB 2.180 40.163 38.000 -0.029 0.000 1.248 38 I HN 0.487 nan 8.210 nan 0.000 0.424 39 K N 5.563 125.841 120.400 -0.203 0.000 2.240 39 K HA 0.459 4.814 4.320 0.058 0.000 0.271 39 K C -0.827 175.486 176.600 -0.477 0.000 1.018 39 K CA -0.769 55.167 56.287 -0.585 0.000 0.874 39 K CB 1.206 33.444 32.500 -0.437 0.000 1.098 39 K HN 0.430 nan 8.250 nan 0.000 0.458 40 M N 3.942 123.118 119.600 -0.706 0.000 2.233 40 M HA 0.064 4.578 4.480 0.058 0.000 0.350 40 M C 0.211 176.139 176.300 -0.621 0.000 1.176 40 M CA 0.180 55.033 55.300 -0.745 0.000 1.150 40 M CB 1.484 33.282 32.600 -1.336 0.000 1.530 40 M HN 0.553 nan 8.290 nan 0.000 0.459 41 V N 1.944 121.716 119.914 -0.237 0.000 3.359 41 V HA 0.559 4.714 4.120 0.058 0.000 0.245 41 V C -0.085 176.168 176.094 0.265 0.000 1.247 41 V CA 0.674 62.988 62.300 0.023 0.000 1.145 41 V CB 0.653 32.473 31.823 -0.006 0.000 0.906 41 V HN 0.887 nan 8.190 nan 0.000 0.464 42 A N -0.749 122.223 122.820 0.253 0.000 2.540 42 A HA 0.719 5.074 4.320 0.058 0.000 0.297 42 A C -0.702 177.030 177.584 0.247 0.000 1.056 42 A CA -0.053 52.127 52.037 0.237 0.000 0.700 42 A CB 1.981 21.047 19.000 0.109 0.000 1.280 42 A HN 0.019 nan 8.150 nan 0.000 0.398 43 T N 0.767 115.477 114.554 0.261 0.000 2.993 43 T HA 0.662 5.047 4.350 0.058 0.000 0.312 43 T C 0.124 174.938 174.700 0.189 0.000 1.115 43 T CA 0.370 62.627 62.100 0.261 0.000 1.027 43 T CB 1.236 70.376 68.868 0.454 0.000 1.116 43 T HN 1.713 nan 8.240 nan 0.000 0.464 44 G N 2.703 111.579 108.800 0.127 0.000 2.462 44 G HA2 0.662 4.656 3.960 0.058 0.000 0.319 44 G HA3 0.662 4.656 3.960 0.058 0.000 0.319 44 G C -0.545 174.401 174.900 0.077 0.000 1.171 44 G CA -0.747 44.389 45.100 0.060 0.000 0.920 44 G HN 0.834 nan 8.290 nan 0.000 0.499 45 I N 0.875 121.419 120.570 -0.043 0.000 2.291 45 I HA 0.194 4.399 4.170 0.058 0.000 0.290 45 I C -0.148 175.872 176.117 -0.162 0.000 1.050 45 I CA -0.395 60.809 61.300 -0.160 0.000 1.245 45 I CB 0.635 38.331 38.000 -0.507 0.000 1.405 45 I HN 0.224 nan 8.210 nan 0.000 0.478 46 C N 4.795 124.048 119.300 -0.077 0.000 2.365 46 C HA 0.331 4.826 4.460 0.058 0.000 0.349 46 C C 1.843 176.833 174.990 0.001 0.000 1.191 46 C CA -0.820 58.167 59.018 -0.052 0.000 2.114 46 C CB 1.416 29.089 27.740 -0.113 0.000 2.367 46 C HN 0.796 nan 8.230 nan 0.000 0.530 47 R N 1.436 121.909 120.500 -0.045 0.000 2.152 47 R HA -0.085 4.290 4.340 0.058 0.000 0.232 47 R C 1.972 178.093 176.300 -0.297 0.000 1.117 47 R CA 1.833 57.846 56.100 -0.145 0.000 0.981 47 R CB -0.732 29.473 30.300 -0.160 0.000 0.870 47 R HN 0.769 nan 8.270 nan 0.000 0.451 48 S N 0.704 116.348 115.700 -0.093 0.000 2.399 48 S HA -0.107 4.398 4.470 0.058 0.000 0.231 48 S C 1.088 175.805 174.600 0.196 0.000 1.022 48 S CA 1.390 59.613 58.200 0.037 0.000 0.983 48 S CB -0.235 63.045 63.200 0.133 0.000 0.803 48 S HN 0.452 nan 8.310 nan 0.000 0.480 49 D N 0.977 121.570 120.400 0.322 0.000 2.149 49 D HA -0.097 4.578 4.640 0.058 0.000 0.201 49 D C 1.605 178.134 176.300 0.382 0.000 0.972 49 D CA 1.026 55.238 54.000 0.354 0.000 0.835 49 D CB -0.376 40.782 40.800 0.597 0.000 0.966 49 D HN 0.368 nan 8.370 nan 0.000 0.476 50 D N -0.130 120.539 120.400 0.448 0.000 2.178 50 D HA -0.165 4.509 4.640 0.058 0.000 0.202 50 D C 1.831 178.261 176.300 0.217 0.000 0.974 50 D CA 0.946 55.176 54.000 0.383 0.000 0.841 50 D CB 0.105 41.107 40.800 0.337 0.000 0.953 50 D HN 0.112 nan 8.370 nan 0.000 0.478 51 H N -0.597 118.568 119.070 0.159 0.000 2.421 51 H HA -0.043 4.548 4.556 0.057 0.000 0.298 51 H C 2.252 177.604 175.328 0.040 0.000 1.087 51 H CA 0.944 57.048 56.048 0.092 0.000 1.330 51 H CB -0.468 29.351 29.762 0.096 0.000 1.388 51 H HN 0.129 nan 8.280 nan 0.000 0.526 52 V N 0.094 120.077 119.914 0.115 0.000 2.358 52 V HA -0.179 3.976 4.120 0.058 0.000 0.246 52 V C 2.674 178.735 176.094 -0.056 0.000 1.047 52 V CA 1.219 63.498 62.300 -0.034 0.000 1.035 52 V CB -0.631 31.044 31.823 -0.247 0.000 0.658 52 V HN 0.196 nan 8.190 nan 0.000 0.452 53 V N 0.166 120.047 119.914 -0.055 0.000 2.358 53 V HA -0.218 3.937 4.120 0.058 0.000 0.246 53 V C 2.505 178.563 176.094 -0.060 0.000 1.047 53 V CA 2.300 64.517 62.300 -0.138 0.000 1.035 53 V CB -0.694 31.014 31.823 -0.192 0.000 0.658 53 V HN 0.591 nan 8.190 nan 0.000 0.452 54 S N -0.162 115.551 115.700 0.021 0.000 2.442 54 S HA 0.015 4.520 4.470 0.058 0.000 0.236 54 S C 1.785 176.395 174.600 0.018 0.000 1.007 54 S CA 1.088 59.312 58.200 0.040 0.000 0.965 54 S CB -0.201 63.060 63.200 0.101 0.000 0.773 54 S HN 1.009 nan 8.310 nan 0.000 0.504 55 G N 0.333 109.139 108.800 0.010 0.000 2.176 55 G HA2 -0.312 3.683 3.960 0.058 0.000 0.253 55 G HA3 -0.312 3.683 3.960 0.058 0.000 0.253 55 G C 0.822 175.722 174.900 0.000 0.000 0.979 55 G CA 0.788 45.887 45.100 -0.001 0.000 0.641 55 G HN 0.452 nan 8.290 nan 0.000 0.530 56 T N -0.534 114.024 114.554 0.006 0.000 2.737 56 T HA 0.102 4.487 4.350 0.058 0.000 0.265 56 T C 0.895 175.567 174.700 -0.047 0.000 1.038 56 T CA 1.535 63.603 62.100 -0.052 0.000 1.144 56 T CB -0.006 68.777 68.868 -0.142 0.000 0.866 56 T HN 0.539 nan 8.240 nan 0.000 0.434 57 L N 2.549 123.786 121.223 0.024 0.000 2.276 57 L HA 0.508 4.883 4.340 0.058 0.000 0.286 57 L C -0.809 176.098 176.870 0.063 0.000 1.024 57 L CA -0.705 54.174 54.840 0.064 0.000 0.826 57 L CB 0.938 43.098 42.059 0.169 0.000 1.211 57 L HN -0.153 nan 8.230 nan 0.000 0.422 58 V N 4.733 124.672 119.914 0.043 0.000 2.488 58 V HA 0.532 4.687 4.120 0.058 0.000 0.277 58 V C 0.458 176.583 176.094 0.051 0.000 1.046 58 V CA 0.044 62.361 62.300 0.030 0.000 0.986 58 V CB 1.061 32.892 31.823 0.013 0.000 0.989 58 V HN 0.904 nan 8.190 nan 0.000 0.475 59 T N 6.154 120.728 114.554 0.033 0.000 2.932 59 T HA 0.485 4.870 4.350 0.058 0.000 0.318 59 T C -2.942 171.731 174.700 -0.045 0.000 1.265 59 T CA -1.235 60.892 62.100 0.045 0.000 1.036 59 T CB 2.074 71.048 68.868 0.177 0.000 1.209 59 T HN 0.435 nan 8.240 nan 0.000 0.484 60 P HA 0.279 nan 4.420 nan 0.000 0.262 60 P C -1.071 176.089 177.300 -0.234 0.000 1.182 60 P CA -0.427 62.475 63.100 -0.330 0.000 0.761 60 P CB 0.252 31.498 31.700 -0.757 0.000 0.795 61 L N 5.984 127.168 121.223 -0.064 0.000 2.334 61 L HA 0.556 4.931 4.340 0.058 0.000 0.272 61 L C -1.897 175.089 176.870 0.194 0.000 1.020 61 L CA -2.288 52.579 54.840 0.045 0.000 0.812 61 L CB 0.335 42.400 42.059 0.009 0.000 1.264 61 L HN 0.334 nan 8.230 nan 0.000 0.439 62 P HA 0.182 nan 4.420 nan 0.000 0.269 62 P C -1.068 176.207 177.300 -0.042 0.000 1.215 62 P CA -0.055 62.999 63.100 -0.077 0.000 0.780 62 P CB 1.683 33.179 31.700 -0.340 0.000 0.898 63 V N 2.815 122.635 119.914 -0.158 0.000 3.087 63 V HA 0.426 4.581 4.120 0.058 0.000 0.306 63 V C -0.828 175.177 176.094 -0.148 0.000 1.187 63 V CA -1.101 61.153 62.300 -0.076 0.000 0.999 63 V CB 2.225 34.036 31.823 -0.021 0.000 1.049 63 V HN 0.360 nan 8.190 nan 0.000 0.431 64 I N 5.637 126.114 120.570 -0.156 0.000 2.297 64 I HA 0.613 4.818 4.170 0.058 0.000 0.291 64 I C 0.763 176.866 176.117 -0.023 0.000 1.033 64 I CA 0.089 61.304 61.300 -0.142 0.000 1.253 64 I CB 1.332 39.063 38.000 -0.448 0.000 1.396 64 I HN 0.851 nan 8.210 nan 0.000 0.476 65 A N 4.948 127.775 122.820 0.012 0.000 2.710 65 A HA 0.913 5.268 4.320 0.058 0.000 0.253 65 A C 0.479 177.772 177.584 -0.485 0.000 1.658 65 A CA 0.016 51.938 52.037 -0.191 0.000 0.851 65 A CB 0.009 18.811 19.000 -0.329 0.000 1.658 65 A HN 0.970 nan 8.150 nan 0.000 0.585 66 G N -1.933 106.398 108.800 -0.781 0.000 3.225 66 G HA2 0.321 4.316 3.960 0.058 0.000 0.686 66 G HA3 0.321 4.316 3.960 0.058 0.000 0.686 66 G C -0.371 174.491 174.900 -0.064 0.000 1.105 66 G CA 0.345 44.809 45.100 -1.059 0.000 0.831 66 G HN 2.179 nan 8.290 nan 0.000 0.578 67 H N 0.043 119.026 119.070 -0.144 0.000 3.770 67 H HA 0.275 4.866 4.556 0.058 0.000 0.264 67 H C 0.132 175.475 175.328 0.024 0.000 1.164 67 H CA 0.466 56.487 56.048 -0.044 0.000 1.158 67 H CB 0.624 30.293 29.762 -0.154 0.000 1.653 67 H HN 0.624 nan 8.280 nan 0.000 0.795 68 E N 1.559 121.626 120.200 -0.222 0.000 2.101 68 E HA 0.639 5.024 4.350 0.058 0.000 0.260 68 E C -1.050 175.561 176.600 0.020 0.000 0.897 68 E CA -0.516 55.832 56.400 -0.088 0.000 0.744 68 E CB 0.860 30.462 29.700 -0.162 0.000 1.140 68 E HN 0.499 nan 8.360 nan 0.000 0.419 69 A N 2.812 125.663 122.820 0.053 0.000 2.536 69 A HA 0.913 5.268 4.320 0.058 0.000 0.293 69 A C -1.676 175.934 177.584 0.043 0.000 1.119 69 A CA -0.185 51.891 52.037 0.065 0.000 0.654 69 A CB 1.490 20.529 19.000 0.065 0.000 1.291 69 A HN 0.649 nan 8.150 nan 0.000 0.439 70 A N -1.047 121.789 122.820 0.027 0.000 2.566 70 A HA 0.906 5.261 4.320 0.058 0.000 0.297 70 A C -0.184 177.383 177.584 -0.029 0.000 1.059 70 A CA 0.234 52.274 52.037 0.006 0.000 0.691 70 A CB 1.158 20.168 19.000 0.016 0.000 1.282 70 A HN 2.534 nan 8.150 nan 0.000 0.401 71 G N -0.307 108.465 108.800 -0.048 0.000 2.782 71 G HA2 0.660 4.655 3.960 0.058 0.000 0.304 71 G HA3 0.660 4.655 3.960 0.058 0.000 0.304 71 G C -1.626 173.239 174.900 -0.058 0.000 1.315 71 G CA -0.553 44.493 45.100 -0.090 0.000 0.791 71 G HN 0.785 nan 8.290 nan 0.000 0.519 72 I N 0.205 120.734 120.570 -0.068 0.000 2.545 72 I HA 0.361 4.565 4.170 0.058 0.000 0.292 72 I C -0.135 175.968 176.117 -0.025 0.000 1.040 72 I CA -0.971 60.308 61.300 -0.035 0.000 1.068 72 I CB 2.483 40.465 38.000 -0.030 0.000 1.251 72 I HN 0.168 nan 8.210 nan 0.000 0.424 73 V N 5.835 125.746 119.914 -0.006 0.000 2.572 73 V HA 0.018 4.173 4.120 0.058 0.000 0.291 73 V C 1.157 177.266 176.094 0.025 0.000 1.039 73 V CA 0.220 62.525 62.300 0.008 0.000 1.055 73 V CB 1.104 32.932 31.823 0.008 0.000 0.969 73 V HN 0.856 nan 8.190 nan 0.000 0.482 74 E N 3.160 123.390 120.200 0.051 0.000 2.162 74 E HA 0.033 4.417 4.350 0.058 0.000 0.193 74 E C 0.542 177.164 176.600 0.037 0.000 0.953 74 E CA 1.030 57.473 56.400 0.072 0.000 0.849 74 E CB 0.856 30.651 29.700 0.159 0.000 0.810 74 E HN 0.819 nan 8.360 nan 0.000 0.470 75 S N 0.145 115.859 115.700 0.024 0.000 2.543 75 S HA 0.554 5.059 4.470 0.058 0.000 0.274 75 S C -0.409 174.189 174.600 -0.003 0.000 1.149 75 S CA -0.975 57.227 58.200 0.003 0.000 0.866 75 S CB 0.969 64.164 63.200 -0.009 0.000 1.111 75 S HN 0.251 nan 8.310 nan 0.000 0.457 76 I N -0.165 120.397 120.570 -0.012 0.000 2.693 76 I HA 0.951 5.156 4.170 0.058 0.000 0.303 76 I C 0.556 176.652 176.117 -0.036 0.000 1.025 76 I CA -1.041 60.248 61.300 -0.018 0.000 1.086 76 I CB 1.434 39.426 38.000 -0.013 0.000 1.268 76 I HN 0.828 nan 8.210 nan 0.000 0.440 77 G N 1.853 110.624 108.800 -0.049 0.000 2.557 77 G HA2 0.246 4.241 3.960 0.058 0.000 0.292 77 G HA3 0.246 4.241 3.960 0.058 0.000 0.292 77 G C -0.703 174.127 174.900 -0.115 0.000 1.237 77 G CA -0.651 44.404 45.100 -0.076 0.000 0.978 77 G HN 0.842 nan 8.290 nan 0.000 0.498 78 E N -0.410 119.703 120.200 -0.145 0.000 2.493 78 E HA 0.299 4.684 4.350 0.058 0.000 0.255 78 E C 1.269 177.674 176.600 -0.325 0.000 0.999 78 E CA 1.115 57.410 56.400 -0.175 0.000 0.934 78 E CB -0.050 29.561 29.700 -0.149 0.000 0.940 78 E HN 0.963 nan 8.360 nan 0.000 0.473 79 G N 2.812 111.474 108.800 -0.230 0.000 2.175 79 G HA2 -0.266 3.729 3.960 0.058 0.000 0.244 79 G HA3 -0.266 3.729 3.960 0.058 0.000 0.244 79 G C 0.290 175.157 174.900 -0.055 0.000 0.982 79 G CA 0.046 45.014 45.100 -0.219 0.000 0.641 79 G HN 0.534 nan 8.290 nan 0.000 0.527 80 V N 1.739 121.628 119.914 -0.042 0.000 2.655 80 V HA 0.448 4.603 4.120 0.058 0.000 0.300 80 V C 1.675 177.791 176.094 0.036 0.000 1.044 80 V CA 1.629 63.957 62.300 0.047 0.000 1.095 80 V CB 1.351 33.184 31.823 0.015 0.000 0.952 80 V HN 0.848 nan 8.190 nan 0.000 0.485 81 T N -1.735 112.850 114.554 0.050 0.000 2.969 81 T HA -0.034 4.351 4.350 0.058 0.000 0.258 81 T C 1.382 176.095 174.700 0.022 0.000 0.962 81 T CA 0.518 62.637 62.100 0.031 0.000 0.903 81 T CB 0.126 69.015 68.868 0.036 0.000 1.177 81 T HN 0.709 nan 8.240 nan 0.000 0.511 82 T N 1.159 115.727 114.554 0.024 0.000 3.100 82 T HA 0.409 4.794 4.350 0.058 0.000 0.253 82 T C 0.529 175.237 174.700 0.012 0.000 1.118 82 T CA 0.434 62.543 62.100 0.016 0.000 1.058 82 T CB -0.485 68.391 68.868 0.013 0.000 0.953 82 T HN 0.701 nan 8.240 nan 0.000 0.515 83 V N -2.395 117.526 119.914 0.013 0.000 3.087 83 V HA 0.827 4.982 4.120 0.058 0.000 0.306 83 V C -1.193 174.905 176.094 0.007 0.000 1.187 83 V CA -1.696 60.609 62.300 0.009 0.000 0.999 83 V CB 2.049 33.877 31.823 0.008 0.000 1.049 83 V HN 0.170 nan 8.190 nan 0.000 0.431 84 R N 1.621 122.124 120.500 0.005 0.000 2.854 84 R HA 0.701 5.076 4.340 0.058 0.000 0.271 84 R C -2.930 173.373 176.300 0.004 0.000 0.994 84 R CA -2.142 53.960 56.100 0.004 0.000 0.945 84 R CB 2.365 32.667 30.300 0.003 0.000 1.194 84 R HN 0.546 nan 8.270 nan 0.000 0.476 85 P HA -0.098 nan 4.420 nan 0.000 0.261 85 P C 0.392 177.697 177.300 0.008 0.000 1.165 85 P CA 1.632 64.737 63.100 0.008 0.000 0.759 85 P CB 0.443 32.147 31.700 0.007 0.000 0.772 86 G N 1.926 110.731 108.800 0.009 0.000 2.213 86 G HA2 -0.191 3.803 3.960 0.058 0.000 0.236 86 G HA3 -0.191 3.803 3.960 0.058 0.000 0.236 86 G C -0.055 174.847 174.900 0.004 0.000 0.991 86 G CA -0.282 44.822 45.100 0.007 0.000 0.629 86 G HN 0.513 nan 8.290 nan 0.000 0.517 87 D N 1.539 121.941 120.400 0.004 0.000 2.389 87 D HA 0.408 5.083 4.640 0.058 0.000 0.247 87 D C 0.732 177.033 176.300 0.001 0.000 1.128 87 D CA 0.261 54.263 54.000 0.004 0.000 0.884 87 D CB 0.793 41.596 40.800 0.005 0.000 1.194 87 D HN 0.352 nan 8.370 nan 0.000 0.441 88 K N 0.868 121.270 120.400 0.003 0.000 2.322 88 K HA 0.365 4.720 4.320 0.058 0.000 0.283 88 K C -0.086 176.517 176.600 0.004 0.000 1.042 88 K CA -0.491 55.797 56.287 0.002 0.000 0.958 88 K CB 0.957 33.461 32.500 0.008 0.000 0.984 88 K HN 0.257 nan 8.250 nan 0.000 0.473 89 V N 0.188 120.102 119.914 -0.000 0.000 3.130 89 V HA 0.620 4.775 4.120 0.058 0.000 0.310 89 V C -0.688 175.408 176.094 0.004 0.000 1.158 89 V CA -1.111 61.191 62.300 0.003 0.000 1.029 89 V CB 1.806 33.628 31.823 -0.001 0.000 1.057 89 V HN 0.611 nan 8.190 nan 0.000 0.436 90 I N 3.359 123.935 120.570 0.010 0.000 2.418 90 I HA 0.500 4.705 4.170 0.058 0.000 0.287 90 I C -2.517 173.603 176.117 0.005 0.000 1.008 90 I CA -2.070 59.240 61.300 0.016 0.000 1.104 90 I CB 2.933 40.955 38.000 0.036 0.000 1.264 90 I HN 0.554 nan 8.210 nan 0.000 0.438 91 P HA 0.241 nan 4.420 nan 0.000 0.274 91 P C -1.120 176.167 177.300 -0.022 0.000 1.231 91 P CA -0.275 62.826 63.100 0.001 0.000 0.790 91 P CB 1.088 32.802 31.700 0.024 0.000 0.951 92 L N 3.783 124.965 121.223 -0.069 0.000 2.295 92 L HA 0.324 4.698 4.340 0.058 0.000 0.281 92 L C 1.508 178.272 176.870 -0.177 0.000 1.018 92 L CA -0.766 53.953 54.840 -0.202 0.000 0.841 92 L CB 0.655 42.588 42.059 -0.210 0.000 1.218 92 L HN 0.362 nan 8.230 nan 0.000 0.424 93 F N 0.397 120.216 119.950 -0.218 0.000 2.546 93 F HA 0.071 4.633 4.527 0.058 0.000 0.298 93 F C 0.650 176.345 175.800 -0.175 0.000 1.120 93 F CA -0.022 57.864 58.000 -0.190 0.000 1.456 93 F CB -0.360 38.541 39.000 -0.166 0.000 1.088 93 F HN 0.243 nan 8.300 nan 0.000 0.572 94 T N 4.599 118.772 114.554 -0.635 0.000 2.772 94 T HA 0.358 4.743 4.350 0.058 0.000 0.288 94 T C -2.468 172.065 174.700 -0.279 0.000 0.994 94 T CA -1.426 60.443 62.100 -0.385 0.000 0.951 94 T CB 1.871 70.497 68.868 -0.403 0.000 0.933 94 T HN -0.061 nan 8.240 nan 0.000 0.447 95 P HA 0.229 nan 4.420 nan 0.000 0.279 95 P C -0.829 176.407 177.300 -0.107 0.000 1.282 95 P CA -0.602 62.415 63.100 -0.139 0.000 0.788 95 P CB 0.857 32.484 31.700 -0.122 0.000 1.139 96 Q N -0.209 119.545 119.800 -0.077 0.000 3.090 96 Q HA 0.249 4.623 4.340 0.058 0.000 0.241 96 Q C 0.671 176.641 176.000 -0.049 0.000 0.958 96 Q CA -0.454 55.322 55.803 -0.045 0.000 0.715 96 Q CB -0.253 28.475 28.738 -0.017 0.000 1.298 96 Q HN 0.569 nan 8.270 nan 0.000 0.468 97 C N 0.667 119.930 119.300 -0.062 0.000 2.472 97 C HA 0.358 4.853 4.460 0.058 0.000 0.278 97 C C 1.704 176.665 174.990 -0.048 0.000 1.447 97 C CA 0.767 59.747 59.018 -0.063 0.000 1.773 97 C CB -1.154 26.542 27.740 -0.074 0.000 1.793 97 C HN 1.035 nan 8.230 nan 0.000 0.544 98 G N 0.821 109.603 108.800 -0.030 0.000 2.267 98 G HA2 -0.326 3.669 3.960 0.058 0.000 0.257 98 G HA3 -0.326 3.669 3.960 0.058 0.000 0.257 98 G C 0.914 175.803 174.900 -0.017 0.000 0.998 98 G CA 0.851 45.940 45.100 -0.018 0.000 0.620 98 G HN 0.617 nan 8.290 nan 0.000 0.529 99 K N -0.283 120.101 120.400 -0.027 0.000 2.380 99 K HA 0.322 4.677 4.320 0.058 0.000 0.198 99 K C 1.480 178.067 176.600 -0.022 0.000 1.070 99 K CA 0.450 56.721 56.287 -0.026 0.000 1.040 99 K CB 0.654 33.132 32.500 -0.038 0.000 0.903 99 K HN 0.696 nan 8.250 nan 0.000 0.549 100 C N -0.701 118.584 119.300 -0.024 0.000 2.345 100 C HA 0.400 4.895 4.460 0.058 0.000 0.369 100 C C 1.853 176.842 174.990 -0.001 0.000 1.273 100 C CA -1.004 58.001 59.018 -0.022 0.000 2.310 100 C CB 1.526 29.241 27.740 -0.041 0.000 2.219 100 C HN 0.423 nan 8.230 nan 0.000 0.587 101 R N 0.250 120.751 120.500 0.003 0.000 2.119 101 R HA -0.114 4.261 4.340 0.058 0.000 0.246 101 R C 1.726 178.052 176.300 0.043 0.000 1.146 101 R CA 2.504 58.618 56.100 0.023 0.000 0.962 101 R CB -0.455 29.849 30.300 0.008 0.000 0.863 101 R HN 0.806 nan 8.270 nan 0.000 0.442 102 V N -0.233 119.691 119.914 0.016 0.000 2.323 102 V HA -0.264 3.890 4.120 0.058 0.000 0.244 102 V C 2.538 178.672 176.094 0.067 0.000 1.041 102 V CA 1.624 63.941 62.300 0.028 0.000 1.025 102 V CB -0.488 31.337 31.823 0.003 0.000 0.656 102 V HN 0.495 nan 8.190 nan 0.000 0.451 103 C N -0.143 119.178 119.300 0.035 0.000 2.435 103 C HA -0.103 4.392 4.460 0.058 0.000 0.279 103 C C 2.734 177.757 174.990 0.054 0.000 1.321 103 C CA 0.797 59.838 59.018 0.039 0.000 1.752 103 C CB -0.967 26.777 27.740 0.007 0.000 1.959 103 C HN 0.524 nan 8.230 nan 0.000 0.500 104 K N -0.588 119.845 120.400 0.055 0.000 2.155 104 K HA -0.061 4.294 4.320 0.058 0.000 0.203 104 K C 1.008 177.655 176.600 0.078 0.000 1.052 104 K CA 0.345 56.663 56.287 0.052 0.000 0.948 104 K CB -0.263 32.260 32.500 0.039 0.000 0.728 104 K HN 0.606 nan 8.250 nan 0.000 0.448 105 H N 2.579 121.657 119.070 0.012 0.000 2.848 105 H HA 0.003 4.594 4.556 0.058 0.000 0.341 105 H C -1.811 173.530 175.328 0.021 0.000 1.060 105 H CA -1.171 54.887 56.048 0.016 0.000 1.444 105 H CB 1.366 31.139 29.762 0.018 0.000 1.446 105 H HN -0.040 nan 8.280 nan 0.000 0.583 106 P HA -0.066 nan 4.420 nan 0.000 0.223 106 P C 0.405 177.736 177.300 0.051 0.000 1.151 106 P CA 1.132 64.196 63.100 -0.061 0.000 0.787 106 P CB 0.494 32.118 31.700 -0.127 0.000 0.788 107 E N -0.633 119.679 120.200 0.188 0.000 2.434 107 E HA 0.180 4.565 4.350 0.058 0.000 0.207 107 E C 1.230 177.976 176.600 0.243 0.000 0.929 107 E CA -0.205 56.331 56.400 0.227 0.000 1.001 107 E CB 0.186 30.020 29.700 0.224 0.000 1.016 107 E HN 0.141 nan 8.360 nan 0.000 0.502 108 G N 1.410 110.387 108.800 0.296 0.000 2.444 108 G HA2 0.102 4.097 3.960 0.058 0.000 0.268 108 G HA3 0.102 4.097 3.960 0.058 0.000 0.268 108 G C 0.318 175.286 174.900 0.112 0.000 1.203 108 G CA -0.365 44.786 45.100 0.085 0.000 0.835 108 G HN 0.151 nan 8.290 nan 0.000 0.543 109 N N 0.394 119.167 118.700 0.121 0.000 2.166 109 N HA 0.032 4.807 4.740 0.058 0.000 0.213 109 N C 0.044 175.667 175.510 0.190 0.000 1.222 109 N CA -0.505 52.633 53.050 0.146 0.000 0.900 109 N CB 0.276 38.862 38.487 0.165 0.000 1.055 109 N HN 0.279 nan 8.380 nan 0.000 0.515 110 F N 3.249 123.200 119.950 0.001 0.000 2.679 110 F HA 0.260 4.823 4.527 0.059 0.000 0.351 110 F C 0.586 176.373 175.800 -0.021 0.000 1.279 110 F CA -1.608 56.385 58.000 -0.011 0.000 1.227 110 F CB -0.772 38.221 39.000 -0.012 0.000 1.623 110 F HN 0.092 nan 8.300 nan 0.000 0.666 111 C N 5.810 125.007 119.300 -0.172 0.000 2.502 111 C HA -0.038 4.457 4.460 0.058 0.000 0.404 111 C C 2.045 176.841 174.990 -0.323 0.000 1.409 111 C CA -0.307 58.596 59.018 -0.192 0.000 1.648 111 C CB -0.733 26.919 27.740 -0.147 0.000 2.571 111 C HN 0.886 nan 8.230 nan 0.000 0.601 112 L N 4.397 125.490 121.223 -0.217 0.000 2.362 112 L HA -0.049 4.326 4.340 0.058 0.000 0.219 112 L C 2.172 178.915 176.870 -0.211 0.000 1.134 112 L CA 1.079 55.789 54.840 -0.217 0.000 0.807 112 L CB -0.519 41.465 42.059 -0.125 0.000 0.927 112 L HN 0.696 nan 8.230 nan 0.000 0.447 113 K N 0.971 121.258 120.400 -0.188 0.000 2.522 113 K HA 0.044 4.399 4.320 0.058 0.000 0.194 113 K C 0.238 176.727 176.600 -0.184 0.000 1.026 113 K CA -0.100 56.093 56.287 -0.156 0.000 1.119 113 K CB -0.783 31.644 32.500 -0.122 0.000 0.856 113 K HN 0.526 nan 8.250 nan 0.000 0.513 114 N N 0.506 119.037 118.700 -0.281 0.000 2.340 114 N HA -0.096 4.679 4.740 0.058 0.000 0.236 114 N C 0.084 175.495 175.510 -0.166 0.000 1.296 114 N CA 0.039 52.927 53.050 -0.269 0.000 0.896 114 N CB 0.476 38.653 38.487 -0.517 0.000 1.127 114 N HN -0.206 nan 8.380 nan 0.000 0.442 115 D N -0.592 119.749 120.400 -0.098 0.000 2.501 115 D HA 0.113 4.787 4.640 0.058 0.000 0.226 115 D C 0.397 176.687 176.300 -0.018 0.000 1.198 115 D CA -0.299 53.668 54.000 -0.054 0.000 0.830 115 D CB -0.028 40.746 40.800 -0.044 0.000 1.014 115 D HN 0.525 nan 8.370 nan 0.000 0.496 116 L N -0.590 120.654 121.223 0.034 0.000 2.357 116 L HA 0.237 4.611 4.340 0.058 0.000 0.211 116 L C 1.823 178.787 176.870 0.156 0.000 1.075 116 L CA 1.167 56.081 54.840 0.123 0.000 0.830 116 L CB -0.319 41.910 42.059 0.283 0.000 0.996 116 L HN -0.100 nan 8.230 nan 0.000 0.467 117 S N -0.237 115.570 115.700 0.178 0.000 2.355 117 S HA 0.010 4.515 4.470 0.058 0.000 0.222 117 S C 0.844 175.488 174.600 0.073 0.000 1.031 117 S CA 1.324 59.616 58.200 0.154 0.000 0.993 117 S CB -0.170 63.117 63.200 0.146 0.000 0.859 117 S HN 0.316 nan 8.310 nan 0.000 0.453 118 M N 1.230 120.855 119.600 0.041 0.000 1.996 118 M HA 0.372 4.887 4.480 0.058 0.000 0.268 118 M C -3.045 173.266 176.300 0.019 0.000 0.888 118 M CA -1.703 53.613 55.300 0.026 0.000 0.939 118 M CB 1.951 34.560 32.600 0.015 0.000 1.736 118 M HN -0.177 nan 8.290 nan 0.000 0.407 119 P HA 0.112 nan 4.420 nan 0.000 0.261 119 P C 0.100 177.409 177.300 0.014 0.000 1.183 119 P CA 0.160 63.277 63.100 0.029 0.000 0.761 119 P CB 0.777 32.510 31.700 0.056 0.000 0.785 120 R N 2.466 122.978 120.500 0.020 0.000 2.254 120 R HA 0.153 4.527 4.340 0.058 0.000 0.193 120 R C 1.269 177.604 176.300 0.058 0.000 0.929 120 R CA 0.584 56.700 56.100 0.026 0.000 1.038 120 R CB -0.049 30.269 30.300 0.031 0.000 1.009 120 R HN 0.786 nan 8.270 nan 0.000 0.512 121 G N 2.311 111.168 108.800 0.095 0.000 2.249 121 G HA2 -0.300 3.694 3.960 0.058 0.000 0.273 121 G HA3 -0.300 3.694 3.960 0.058 0.000 0.273 121 G C 0.159 175.247 174.900 0.314 0.000 1.036 121 G CA 0.965 46.189 45.100 0.207 0.000 0.824 121 G HN 0.468 nan 8.290 nan 0.000 0.504 122 T N -3.463 111.194 114.554 0.172 0.000 2.888 122 T HA 0.806 5.191 4.350 0.058 0.000 0.288 122 T C 0.753 175.371 174.700 -0.137 0.000 1.063 122 T CA -1.159 60.996 62.100 0.091 0.000 1.010 122 T CB 1.682 70.599 68.868 0.081 0.000 1.214 122 T HN 0.093 nan 8.240 nan 0.000 0.533 123 M N 1.296 120.715 119.600 -0.302 0.000 2.103 123 M HA 0.208 4.723 4.480 0.058 0.000 0.291 123 M C 1.728 177.939 176.300 -0.148 0.000 1.216 123 M CA -0.233 54.871 55.300 -0.326 0.000 1.132 123 M CB 0.055 32.480 32.600 -0.293 0.000 1.396 123 M HN 0.718 nan 8.290 nan 0.000 0.479 124 Q N 1.043 120.774 119.800 -0.115 0.000 2.234 124 Q HA -0.167 4.208 4.340 0.058 0.000 0.206 124 Q C 0.953 176.921 176.000 -0.053 0.000 0.980 124 Q CA 1.530 57.288 55.803 -0.075 0.000 0.869 124 Q CB -0.436 28.262 28.738 -0.067 0.000 0.912 124 Q HN 0.696 nan 8.270 nan 0.000 0.436 125 D N -1.419 118.951 120.400 -0.051 0.000 2.336 125 D HA 0.047 4.722 4.640 0.058 0.000 0.229 125 D C 0.988 177.276 176.300 -0.020 0.000 1.061 125 D CA 0.724 54.706 54.000 -0.030 0.000 0.875 125 D CB -0.176 40.610 40.800 -0.024 0.000 0.904 125 D HN 0.248 nan 8.370 nan 0.000 0.525 126 G N 0.063 108.850 108.800 -0.021 0.000 2.159 126 G HA2 -0.245 3.750 3.960 0.058 0.000 0.256 126 G HA3 -0.245 3.750 3.960 0.058 0.000 0.256 126 G C 0.388 175.301 174.900 0.022 0.000 0.977 126 G CA 0.648 45.751 45.100 0.004 0.000 0.652 126 G HN 0.831 nan 8.290 nan 0.000 0.531 127 T N -2.556 112.003 114.554 0.008 0.000 2.926 127 T HA 0.773 5.158 4.350 0.058 0.000 0.289 127 T C -0.051 174.681 174.700 0.054 0.000 1.054 127 T CA 0.232 62.350 62.100 0.030 0.000 1.015 127 T CB 2.171 71.047 68.868 0.014 0.000 1.167 127 T HN 1.000 nan 8.240 nan 0.000 0.526 128 S N -0.668 115.094 115.700 0.103 0.000 2.578 128 S HA 0.443 4.948 4.470 0.058 0.000 0.283 128 S C 0.609 175.288 174.600 0.132 0.000 1.195 128 S CA -0.910 57.424 58.200 0.222 0.000 1.050 128 S CB 0.614 63.917 63.200 0.172 0.000 1.012 128 S HN 0.636 nan 8.310 nan 0.000 0.511 129 R N 1.997 122.591 120.500 0.157 0.000 2.393 129 R HA 0.254 4.629 4.340 0.058 0.000 0.244 129 R C -1.140 175.004 176.300 -0.260 0.000 0.920 129 R CA 0.199 56.233 56.100 -0.109 0.000 1.076 129 R CB -0.374 29.784 30.300 -0.236 0.000 1.119 129 R HN 0.513 nan 8.270 nan 0.000 0.524 130 F N 0.079 120.024 119.950 -0.008 0.000 2.529 130 F HA 0.371 4.933 4.527 0.058 0.000 0.320 130 F C 0.358 176.136 175.800 -0.036 0.000 1.118 130 F CA -0.832 57.134 58.000 -0.058 0.000 0.915 130 F CB 2.064 40.974 39.000 -0.150 0.000 1.161 130 F HN -0.225 nan 8.300 nan 0.000 0.445 131 T N -0.946 113.726 114.554 0.197 0.000 2.903 131 T HA 0.617 5.002 4.350 0.058 0.000 0.299 131 T C -1.458 173.320 174.700 0.130 0.000 1.093 131 T CA -0.932 61.244 62.100 0.127 0.000 1.002 131 T CB 1.657 70.580 68.868 0.092 0.000 1.127 131 T HN 0.824 nan 8.240 nan 0.000 0.488 132 C N 3.174 122.558 119.300 0.139 0.000 2.599 132 C HA 0.643 5.138 4.460 0.058 0.000 0.354 132 C C 0.675 175.787 174.990 0.204 0.000 1.092 132 C CA -0.421 58.707 59.018 0.183 0.000 1.280 132 C CB -0.304 27.568 27.740 0.221 0.000 1.829 132 C HN 1.113 nan 8.230 nan 0.000 0.454 133 R N 3.902 124.487 120.500 0.142 0.000 3.516 133 R HA -0.206 4.169 4.340 0.058 0.000 0.271 133 R C 1.256 177.604 176.300 0.079 0.000 1.098 133 R CA 1.279 57.436 56.100 0.094 0.000 0.732 133 R CB -1.717 28.626 30.300 0.073 0.000 1.152 133 R HN 2.063 nan 8.270 nan 0.000 0.455 134 G N -0.644 108.205 108.800 0.081 0.000 2.205 134 G HA2 -0.364 3.631 3.960 0.058 0.000 0.261 134 G HA3 -0.364 3.631 3.960 0.058 0.000 0.261 134 G C 0.046 174.991 174.900 0.075 0.000 0.980 134 G CA 0.784 45.922 45.100 0.065 0.000 0.632 134 G HN 0.381 nan 8.290 nan 0.000 0.533 135 K N 1.343 121.807 120.400 0.106 0.000 2.156 135 K HA 0.523 4.877 4.320 0.058 0.000 0.271 135 K C -2.619 174.030 176.600 0.082 0.000 0.995 135 K CA -2.073 54.279 56.287 0.108 0.000 0.890 135 K CB 1.543 34.150 32.500 0.177 0.000 1.073 135 K HN 0.020 nan 8.250 nan 0.000 0.454 136 P HA 0.050 nan 4.420 nan 0.000 0.271 136 P C -0.732 176.514 177.300 -0.090 0.000 1.216 136 P CA -0.076 63.014 63.100 -0.018 0.000 0.771 136 P CB 0.439 32.102 31.700 -0.062 0.000 0.864 137 I N 3.237 123.760 120.570 -0.078 0.000 2.377 137 I HA 0.267 4.471 4.170 0.058 0.000 0.293 137 I C 0.801 176.857 176.117 -0.102 0.000 0.987 137 I CA -0.846 60.364 61.300 -0.150 0.000 1.185 137 I CB 0.470 38.359 38.000 -0.184 0.000 1.341 137 I HN 0.442 nan 8.210 nan 0.000 0.455 138 H N 4.615 123.712 119.070 0.043 0.000 2.690 138 H HA 0.225 4.816 4.556 0.058 0.000 0.365 138 H C 0.315 175.739 175.328 0.160 0.000 1.142 138 H CA 0.199 56.330 56.048 0.138 0.000 1.417 138 H CB 0.583 30.413 29.762 0.114 0.000 1.446 138 H HN 0.407 nan 8.280 nan 0.000 0.599 139 H N 0.817 120.099 119.070 0.354 0.000 2.544 139 H HA 0.114 4.705 4.556 0.058 0.000 0.365 139 H C -0.711 174.806 175.328 0.315 0.000 1.268 139 H CA -0.003 56.252 56.048 0.345 0.000 1.400 139 H CB 1.037 30.964 29.762 0.274 0.000 1.538 139 H HN 0.380 nan 8.280 nan 0.000 0.597 140 F N 1.456 121.533 119.950 0.212 0.000 2.507 140 F HA 0.189 4.751 4.527 0.057 0.000 0.328 140 F C 0.079 175.931 175.800 0.087 0.000 1.136 140 F CA -1.018 57.039 58.000 0.095 0.000 0.930 140 F CB 0.259 39.271 39.000 0.020 0.000 1.166 140 F HN 0.557 nan 8.300 nan 0.000 0.436 141 L N 6.155 127.208 121.223 -0.283 0.000 3.858 141 L HA -0.295 4.080 4.340 0.058 0.000 0.425 141 L C 1.225 178.046 176.870 -0.081 0.000 1.177 141 L CA 0.953 55.616 54.840 -0.295 0.000 0.943 141 L CB -1.962 39.744 42.059 -0.589 0.000 1.861 141 L HN 1.221 nan 8.230 nan 0.000 0.985 142 G N -1.178 107.629 108.800 0.012 0.000 2.166 142 G HA2 -0.397 3.598 3.960 0.058 0.000 0.260 142 G HA3 -0.397 3.598 3.960 0.058 0.000 0.260 142 G C 0.701 175.652 174.900 0.085 0.000 0.986 142 G CA 1.456 46.571 45.100 0.026 0.000 0.683 142 G HN 0.681 nan 8.290 nan 0.000 0.527 143 T N -4.328 110.303 114.554 0.128 0.000 3.138 143 T HA 0.423 4.808 4.350 0.058 0.000 0.245 143 T C 1.227 176.056 174.700 0.215 0.000 0.982 143 T CA 1.103 63.288 62.100 0.142 0.000 1.134 143 T CB 0.030 68.965 68.868 0.113 0.000 1.032 143 T HN 1.357 nan 8.240 nan 0.000 0.442 144 S N 2.288 118.129 115.700 0.235 0.000 3.310 144 S HA -0.137 4.367 4.470 0.058 0.000 0.381 144 S C 0.891 175.567 174.600 0.126 0.000 0.908 144 S CA 0.725 59.045 58.200 0.199 0.000 1.333 144 S CB -1.858 61.508 63.200 0.276 0.000 0.931 144 S HN 1.057 nan 8.310 nan 0.000 0.570 145 T N -2.527 112.049 114.554 0.037 0.000 3.107 145 T HA 0.255 4.640 4.350 0.058 0.000 0.249 145 T C 0.353 175.181 174.700 0.214 0.000 1.096 145 T CA -0.163 61.974 62.100 0.063 0.000 1.012 145 T CB -0.198 68.702 68.868 0.053 0.000 0.977 145 T HN 0.338 nan 8.240 nan 0.000 0.527 146 F N 2.961 122.989 119.950 0.131 0.000 2.705 146 F HA 0.655 5.216 4.527 0.057 0.000 0.355 146 F C 0.825 176.719 175.800 0.156 0.000 1.172 146 F CA -1.410 56.726 58.000 0.228 0.000 1.332 146 F CB -1.252 37.839 39.000 0.151 0.000 1.621 146 F HN 0.209 nan 8.300 nan 0.000 0.605 147 S N -0.595 115.158 115.700 0.088 0.000 2.547 147 S HA 0.299 4.804 4.470 0.058 0.000 0.270 147 S C 0.545 174.937 174.600 -0.347 0.000 1.150 147 S CA -0.510 57.658 58.200 -0.052 0.000 0.850 147 S CB 1.427 64.628 63.200 0.001 0.000 1.118 147 S HN 0.363 nan 8.310 nan 0.000 0.461 148 Q N 0.562 120.209 119.800 -0.255 0.000 2.172 148 Q HA 0.078 4.453 4.340 0.058 0.000 0.200 148 Q C -0.684 174.896 176.000 -0.699 0.000 0.964 148 Q CA 1.215 56.712 55.803 -0.510 0.000 0.855 148 Q CB 0.129 28.784 28.738 -0.139 0.000 0.918 148 Q HN 0.638 nan 8.270 nan 0.000 0.444 149 Y N -1.178 119.054 120.300 -0.113 0.000 2.477 149 Y HA 0.439 5.024 4.550 0.058 0.000 0.347 149 Y C -0.070 175.878 175.900 0.081 0.000 0.981 149 Y CA -0.717 57.357 58.100 -0.044 0.000 1.033 149 Y CB 2.409 40.871 38.460 0.003 0.000 1.245 149 Y HN -0.307 nan 8.280 nan 0.000 0.455 150 T N 1.506 116.166 114.554 0.178 0.000 2.901 150 T HA 0.749 5.134 4.350 0.058 0.000 0.293 150 T C -1.782 172.977 174.700 0.099 0.000 1.084 150 T CA -0.585 61.656 62.100 0.236 0.000 1.008 150 T CB 1.119 70.146 68.868 0.265 0.000 1.170 150 T HN 0.328 nan 8.240 nan 0.000 0.509 151 V N 3.693 123.615 119.914 0.013 0.000 2.417 151 V HA 0.701 4.855 4.120 0.058 0.000 0.291 151 V C 0.059 176.173 176.094 0.035 0.000 1.024 151 V CA -0.639 61.656 62.300 -0.008 0.000 0.861 151 V CB 1.078 32.848 31.823 -0.088 0.000 0.985 151 V HN 0.812 nan 8.190 nan 0.000 0.436 152 V N 0.659 120.582 119.914 0.015 0.000 2.914 152 V HA 0.668 4.822 4.120 0.058 0.000 0.314 152 V C -0.342 175.740 176.094 -0.021 0.000 1.084 152 V CA -0.877 61.424 62.300 0.001 0.000 0.963 152 V CB 2.087 33.920 31.823 0.017 0.000 1.025 152 V HN 0.711 nan 8.190 nan 0.000 0.432 153 D N 1.872 122.250 120.400 -0.038 0.000 2.382 153 D HA 0.077 4.752 4.640 0.058 0.000 0.240 153 D C 0.858 177.150 176.300 -0.014 0.000 1.146 153 D CA 0.337 54.320 54.000 -0.027 0.000 0.897 153 D CB 1.868 42.640 40.800 -0.047 0.000 1.197 153 D HN 0.934 nan 8.370 nan 0.000 0.432 154 E N 1.083 121.288 120.200 0.008 0.000 2.150 154 E HA -0.154 4.231 4.350 0.058 0.000 0.193 154 E C 1.991 178.580 176.600 -0.018 0.000 0.985 154 E CA 0.612 57.018 56.400 0.011 0.000 0.814 154 E CB -0.002 29.727 29.700 0.048 0.000 0.752 154 E HN 0.579 nan 8.360 nan 0.000 0.466 155 I N -1.724 118.822 120.570 -0.039 0.000 2.916 155 I HA -0.050 4.155 4.170 0.058 0.000 0.267 155 I C 1.170 177.252 176.117 -0.058 0.000 1.263 155 I CA 0.743 62.011 61.300 -0.053 0.000 1.471 155 I CB 0.160 38.118 38.000 -0.071 0.000 1.089 155 I HN -0.116 nan 8.210 nan 0.000 0.468 156 S N 0.761 116.429 115.700 -0.053 0.000 2.573 156 S HA 0.396 4.901 4.470 0.058 0.000 0.244 156 S C 0.031 174.604 174.600 -0.045 0.000 0.984 156 S CA -0.282 57.882 58.200 -0.061 0.000 1.001 156 S CB 0.284 63.451 63.200 -0.054 0.000 0.788 156 S HN 0.340 nan 8.310 nan 0.000 0.456 157 V N 1.029 120.923 119.914 -0.032 0.000 2.888 157 V HA 0.854 5.009 4.120 0.058 0.000 0.309 157 V C -1.673 174.413 176.094 -0.013 0.000 1.114 157 V CA -0.771 61.517 62.300 -0.020 0.000 0.940 157 V CB 1.878 33.697 31.823 -0.007 0.000 1.021 157 V HN 0.202 nan 8.190 nan 0.000 0.426 158 A N 5.757 128.572 122.820 -0.007 0.000 2.311 158 A HA 0.617 4.972 4.320 0.058 0.000 0.306 158 A C -0.288 177.302 177.584 0.009 0.000 1.189 158 A CA -0.693 51.346 52.037 0.004 0.000 0.791 158 A CB 0.885 19.892 19.000 0.011 0.000 1.172 158 A HN 0.952 nan 8.150 nan 0.000 0.481 159 K N 3.242 123.648 120.400 0.010 0.000 2.489 159 K HA 0.247 4.602 4.320 0.058 0.000 0.278 159 K C -0.142 176.467 176.600 0.016 0.000 1.000 159 K CA 0.345 56.639 56.287 0.011 0.000 1.012 159 K CB 0.051 32.557 32.500 0.010 0.000 0.903 159 K HN 0.710 nan 8.250 nan 0.000 0.485 160 I N -0.900 119.680 120.570 0.018 0.000 3.436 160 I HA 0.391 4.596 4.170 0.058 0.000 0.300 160 I C -0.049 176.080 176.117 0.020 0.000 1.131 160 I CA -1.321 59.994 61.300 0.024 0.000 1.001 160 I CB 0.932 38.951 38.000 0.033 0.000 1.305 160 I HN 0.462 nan 8.210 nan 0.000 0.494 161 D N 0.898 121.311 120.400 0.023 0.000 2.443 161 D HA 0.108 4.783 4.640 0.058 0.000 0.234 161 D C 0.730 177.039 176.300 0.015 0.000 1.172 161 D CA 0.646 54.655 54.000 0.016 0.000 0.878 161 D CB 1.512 42.322 40.800 0.018 0.000 1.204 161 D HN 0.708 nan 8.370 nan 0.000 0.453 162 A N 2.259 125.083 122.820 0.008 0.000 2.218 162 A HA 0.311 4.666 4.320 0.058 0.000 0.209 162 A C 1.399 178.987 177.584 0.007 0.000 1.168 162 A CA 0.964 53.005 52.037 0.007 0.000 0.804 162 A CB 0.132 19.134 19.000 0.003 0.000 0.834 162 A HN 0.480 nan 8.150 nan 0.000 0.482 163 A N -0.299 122.525 122.820 0.006 0.000 2.431 163 A HA 0.431 4.786 4.320 0.058 0.000 0.239 163 A C 0.758 178.354 177.584 0.020 0.000 1.230 163 A CA 0.099 52.139 52.037 0.005 0.000 0.928 163 A CB -0.177 18.817 19.000 -0.010 0.000 1.006 163 A HN 0.261 nan 8.150 nan 0.000 0.520 164 S N 2.968 118.690 115.700 0.036 0.000 2.525 164 S HA 0.302 4.807 4.470 0.058 0.000 0.285 164 S C -2.619 172.026 174.600 0.076 0.000 1.283 164 S CA -0.648 57.598 58.200 0.076 0.000 1.072 164 S CB 0.088 63.334 63.200 0.077 0.000 0.867 164 S HN 0.285 nan 8.310 nan 0.000 0.492 165 P HA 0.099 nan 4.420 nan 0.000 0.263 165 P C 0.551 177.879 177.300 0.047 0.000 1.345 165 P CA 0.011 63.162 63.100 0.085 0.000 1.119 165 P CB -0.109 31.672 31.700 0.136 0.000 1.363 166 L N 2.117 123.359 121.223 0.032 0.000 2.351 166 L HA -0.188 4.187 4.340 0.058 0.000 0.220 166 L C 2.174 179.052 176.870 0.013 0.000 1.127 166 L CA 1.340 56.192 54.840 0.019 0.000 0.786 166 L CB -0.585 41.486 42.059 0.020 0.000 0.914 166 L HN 0.360 nan 8.230 nan 0.000 0.443 167 E N -0.380 119.828 120.200 0.013 0.000 2.478 167 E HA -0.078 4.306 4.350 0.058 0.000 0.194 167 E C 1.322 177.907 176.600 -0.025 0.000 1.045 167 E CA 0.377 56.783 56.400 0.010 0.000 0.868 167 E CB 0.184 29.897 29.700 0.022 0.000 0.885 167 E HN 0.362 nan 8.360 nan 0.000 0.505 168 K N 0.906 121.266 120.400 -0.068 0.000 2.216 168 K HA 0.077 4.431 4.320 0.058 0.000 0.207 168 K C 2.277 178.729 176.600 -0.247 0.000 1.041 168 K CA 1.309 57.488 56.287 -0.180 0.000 0.966 168 K CB -0.641 31.704 32.500 -0.258 0.000 0.955 168 K HN 0.159 nan 8.250 nan 0.000 0.468 169 V N 1.065 120.843 119.914 -0.226 0.000 3.241 169 V HA -0.147 4.008 4.120 0.058 0.000 0.269 169 V C 2.374 178.436 176.094 -0.053 0.000 1.151 169 V CA 1.277 63.467 62.300 -0.183 0.000 1.158 169 V CB -1.862 29.908 31.823 -0.088 0.000 0.764 169 V HN 0.323 nan 8.190 nan 0.000 0.508 170 C N -0.432 118.854 119.300 -0.024 0.000 2.422 170 C HA -0.027 4.468 4.460 0.058 0.000 0.279 170 C C 2.432 177.447 174.990 0.042 0.000 1.305 170 C CA 0.525 59.557 59.018 0.023 0.000 1.757 170 C CB -1.893 25.869 27.740 0.037 0.000 1.962 170 C HN 0.559 nan 8.230 nan 0.000 0.499 171 L N 0.624 121.857 121.223 0.016 0.000 2.263 171 L HA -0.122 4.253 4.340 0.058 0.000 0.216 171 L C 2.556 179.522 176.870 0.159 0.000 1.111 171 L CA 1.473 56.351 54.840 0.063 0.000 0.773 171 L CB -0.513 41.551 42.059 0.009 0.000 0.906 171 L HN 0.388 nan 8.230 nan 0.000 0.439 172 I N -0.645 120.011 120.570 0.144 0.000 3.251 172 I HA -0.068 4.137 4.170 0.058 0.000 0.277 172 I C 2.305 178.618 176.117 0.326 0.000 1.268 172 I CA 0.614 62.053 61.300 0.233 0.000 1.449 172 I CB -0.252 37.844 38.000 0.160 0.000 1.083 172 I HN 0.188 nan 8.210 nan 0.000 0.464 173 G N -0.644 108.306 108.800 0.249 0.000 2.572 173 G HA2 -0.133 3.862 3.960 0.058 0.000 0.216 173 G HA3 -0.133 3.862 3.960 0.058 0.000 0.216 173 G C 1.077 176.219 174.900 0.404 0.000 1.133 173 G CA 0.863 46.106 45.100 0.239 0.000 0.791 173 G HN 0.491 nan 8.290 nan 0.000 0.538 174 C N -2.386 117.192 119.300 0.464 0.000 3.301 174 C HA 0.479 4.973 4.460 0.058 0.000 0.172 174 C C 2.861 178.100 174.990 0.415 0.000 2.629 174 C CA 1.596 60.969 59.018 0.592 0.000 0.959 174 C CB -0.388 27.545 27.740 0.322 0.000 1.292 174 C HN 0.371 nan 8.230 nan 0.000 0.693 175 G N 0.845 109.784 108.800 0.232 0.000 2.599 175 G HA2 -0.285 3.709 3.960 0.058 0.000 0.219 175 G HA3 -0.285 3.709 3.960 0.058 0.000 0.219 175 G C 1.347 176.327 174.900 0.132 0.000 1.193 175 G CA 1.799 46.993 45.100 0.157 0.000 0.778 175 G HN 0.660 nan 8.290 nan 0.000 0.589 176 F N 2.099 122.072 119.950 0.038 0.000 2.060 176 F HA -0.048 4.514 4.527 0.058 0.000 0.295 176 F C 3.007 178.785 175.800 -0.038 0.000 1.120 176 F CA 1.957 59.931 58.000 -0.043 0.000 1.205 176 F CB -0.507 38.401 39.000 -0.152 0.000 0.986 176 F HN 0.172 nan 8.300 nan 0.000 0.470 177 S N -0.313 115.262 115.700 -0.208 0.000 2.400 177 S HA -0.202 4.303 4.470 0.058 0.000 0.232 177 S C 1.932 176.394 174.600 -0.230 0.000 1.025 177 S CA 1.701 59.715 58.200 -0.310 0.000 0.993 177 S CB -0.849 62.131 63.200 -0.366 0.000 0.808 177 S HN 0.500 nan 8.310 nan 0.000 0.478 178 T N 1.682 116.158 114.554 -0.130 0.000 2.674 178 T HA -0.043 4.342 4.350 0.058 0.000 0.265 178 T C 2.126 176.760 174.700 -0.109 0.000 1.039 178 T CA 1.450 63.525 62.100 -0.042 0.000 1.150 178 T CB -0.877 68.100 68.868 0.181 0.000 0.864 178 T HN 0.560 nan 8.240 nan 0.000 0.427 179 G N -0.453 108.264 108.800 -0.139 0.000 2.402 179 G HA2 -0.191 3.804 3.960 0.058 0.000 0.216 179 G HA3 -0.191 3.804 3.960 0.058 0.000 0.216 179 G C 1.406 176.146 174.900 -0.266 0.000 1.162 179 G CA 0.523 45.518 45.100 -0.175 0.000 0.777 179 G HN 0.493 nan 8.290 nan 0.000 0.539 180 Y N 1.797 121.767 120.300 -0.549 0.000 2.114 180 Y HA -0.045 4.540 4.550 0.058 0.000 0.284 180 Y C 2.849 178.550 175.900 -0.332 0.000 1.143 180 Y CA 1.819 59.599 58.100 -0.532 0.000 1.135 180 Y CB -0.528 37.317 38.460 -1.025 0.000 0.980 180 Y HN 0.137 nan 8.280 nan 0.000 0.499 181 G N -1.451 107.230 108.800 -0.199 0.000 2.448 181 G HA2 -0.237 3.758 3.960 0.058 0.000 0.219 181 G HA3 -0.237 3.758 3.960 0.058 0.000 0.219 181 G C 1.839 176.468 174.900 -0.452 0.000 1.127 181 G CA 1.062 45.803 45.100 -0.598 0.000 0.766 181 G HN 0.437 nan 8.290 nan 0.000 0.552 182 S N 0.674 116.203 115.700 -0.284 0.000 2.356 182 S HA 0.024 4.529 4.470 0.058 0.000 0.223 182 S C 2.779 177.376 174.600 -0.006 0.000 1.032 182 S CA 1.229 59.370 58.200 -0.099 0.000 1.005 182 S CB -0.280 62.920 63.200 0.000 0.000 0.867 182 S HN 0.576 nan 8.310 nan 0.000 0.449 183 A N 0.983 123.673 122.820 -0.216 0.000 1.872 183 A HA 0.008 4.363 4.320 0.058 0.000 0.214 183 A C 2.368 179.810 177.584 -0.236 0.000 1.187 183 A CA 1.585 53.499 52.037 -0.205 0.000 0.614 183 A CB -0.759 17.964 19.000 -0.461 0.000 0.826 183 A HN 0.540 nan 8.150 nan 0.000 0.442 184 V N -2.590 117.108 119.914 -0.360 0.000 2.878 184 V HA 0.147 4.301 4.120 0.058 0.000 0.250 184 V C 1.888 177.844 176.094 -0.229 0.000 1.075 184 V CA 2.166 64.277 62.300 -0.316 0.000 1.096 184 V CB -0.278 31.298 31.823 -0.412 0.000 0.724 184 V HN 0.493 nan 8.190 nan 0.000 0.467 185 K N -0.251 119.988 120.400 -0.269 0.000 2.306 185 K HA 0.236 4.591 4.320 0.058 0.000 0.200 185 K C 1.800 178.292 176.600 -0.180 0.000 1.083 185 K CA 1.100 57.241 56.287 -0.243 0.000 0.959 185 K CB 0.709 32.949 32.500 -0.432 0.000 0.994 185 K HN 0.312 nan 8.250 nan 0.000 0.492 186 V N 0.895 120.710 119.914 -0.166 0.000 2.341 186 V HA 0.036 4.191 4.120 0.058 0.000 0.240 186 V C 2.232 178.306 176.094 -0.032 0.000 1.035 186 V CA 1.754 64.002 62.300 -0.086 0.000 1.033 186 V CB -0.056 31.728 31.823 -0.064 0.000 0.678 186 V HN 0.406 nan 8.190 nan 0.000 0.464 187 A N -1.172 121.649 122.820 0.003 0.000 2.016 187 A HA -0.051 4.304 4.320 0.058 0.000 0.217 187 A C 1.190 178.710 177.584 -0.107 0.000 1.162 187 A CA 0.587 52.620 52.037 -0.008 0.000 0.662 187 A CB -0.389 18.613 19.000 0.005 0.000 0.812 187 A HN 0.570 nan 8.150 nan 0.000 0.450 188 K N -0.244 120.062 120.400 -0.156 0.000 3.689 188 K HA -0.125 4.230 4.320 0.058 0.000 0.276 188 K C -0.470 175.906 176.600 -0.372 0.000 0.932 188 K CA 0.324 56.499 56.287 -0.186 0.000 0.758 188 K CB -1.862 30.594 32.500 -0.074 0.000 1.500 188 K HN 0.274 nan 8.250 nan 0.000 0.448 189 V N 1.542 121.092 119.914 -0.606 0.000 2.720 189 V HA -0.084 4.070 4.120 0.058 0.000 0.307 189 V C 1.326 177.175 176.094 -0.408 0.000 1.071 189 V CA 0.921 62.646 62.300 -0.958 0.000 1.199 189 V CB 0.779 32.267 31.823 -0.559 0.000 0.900 189 V HN 0.567 nan 8.190 nan 0.000 0.494 190 T N 2.846 117.284 114.554 -0.193 0.000 2.929 190 T HA 0.432 4.816 4.350 0.058 0.000 0.284 190 T C -0.288 174.445 174.700 0.054 0.000 1.014 190 T CA -0.757 61.364 62.100 0.035 0.000 1.051 190 T CB 1.339 70.317 68.868 0.183 0.000 1.028 190 T HN 0.678 nan 8.240 nan 0.000 0.485 191 Q N 0.216 120.037 119.800 0.035 0.000 2.330 191 Q HA 0.360 4.735 4.340 0.058 0.000 0.279 191 Q C 1.410 177.444 176.000 0.056 0.000 1.024 191 Q CA 1.355 57.180 55.803 0.035 0.000 0.900 191 Q CB -0.212 28.540 28.738 0.024 0.000 1.221 191 Q HN 1.245 nan 8.270 nan 0.000 0.396 192 G N 2.184 111.019 108.800 0.057 0.000 2.241 192 G HA2 -0.326 3.669 3.960 0.058 0.000 0.244 192 G HA3 -0.326 3.669 3.960 0.058 0.000 0.244 192 G C 0.157 175.109 174.900 0.087 0.000 0.998 192 G CA 0.288 45.423 45.100 0.059 0.000 0.621 192 G HN 0.937 nan 8.290 nan 0.000 0.519 193 S N -0.092 115.691 115.700 0.139 0.000 2.596 193 S HA 0.560 5.065 4.470 0.058 0.000 0.260 193 S C 0.149 174.856 174.600 0.178 0.000 1.336 193 S CA 0.855 59.179 58.200 0.208 0.000 0.993 193 S CB 1.467 64.932 63.200 0.441 0.000 0.923 193 S HN 0.672 nan 8.310 nan 0.000 0.567 194 T N 1.206 115.869 114.554 0.181 0.000 2.779 194 T HA 0.541 4.926 4.350 0.058 0.000 0.280 194 T C -0.534 174.295 174.700 0.215 0.000 0.987 194 T CA -0.470 61.716 62.100 0.145 0.000 0.966 194 T CB 0.201 69.120 68.868 0.085 0.000 0.933 194 T HN 0.775 nan 8.240 nan 0.000 0.442 195 C N 2.817 122.247 119.300 0.217 0.000 2.456 195 C HA 0.939 5.433 4.460 0.058 0.000 0.325 195 C C 0.369 175.488 174.990 0.216 0.000 1.217 195 C CA -0.859 58.339 59.018 0.301 0.000 1.687 195 C CB 0.701 28.643 27.740 0.337 0.000 2.270 195 C HN 1.013 nan 8.230 nan 0.000 0.499 196 A N 2.104 125.086 122.820 0.271 0.000 2.356 196 A HA 0.821 5.176 4.320 0.058 0.000 0.310 196 A C -1.152 176.642 177.584 0.349 0.000 1.075 196 A CA -0.307 51.846 52.037 0.193 0.000 0.746 196 A CB 0.934 20.035 19.000 0.168 0.000 1.221 196 A HN 0.740 nan 8.150 nan 0.000 0.443 197 V N 2.748 122.781 119.914 0.198 0.000 2.407 197 V HA 0.416 4.571 4.120 0.058 0.000 0.291 197 V C -1.276 174.930 176.094 0.187 0.000 1.018 197 V CA -0.287 62.172 62.300 0.266 0.000 0.842 197 V CB 0.901 32.784 31.823 0.101 0.000 0.996 197 V HN 0.709 nan 8.190 nan 0.000 0.426 198 F N 2.937 122.975 119.950 0.147 0.000 2.391 198 F HA 0.750 5.309 4.527 0.052 0.000 0.359 198 F C 0.893 176.765 175.800 0.119 0.000 1.122 198 F CA -0.258 57.815 58.000 0.121 0.000 1.120 198 F CB 1.490 40.557 39.000 0.113 0.000 1.142 198 F HN 0.761 nan 8.300 nan 0.000 0.483 199 G N 4.080 113.018 108.800 0.230 0.000 3.444 199 G HA2 -0.090 3.905 3.960 0.058 0.000 0.685 199 G HA3 -0.090 3.905 3.960 0.058 0.000 0.685 199 G C -0.948 174.035 174.900 0.139 0.000 1.145 199 G CA -1.120 44.088 45.100 0.181 0.000 0.973 199 G HN 0.667 nan 8.290 nan 0.000 0.525 200 L N 2.846 124.145 121.223 0.126 0.000 3.096 200 L HA 0.477 4.852 4.340 0.058 0.000 0.247 200 L C 1.520 178.442 176.870 0.087 0.000 1.321 200 L CA 0.077 54.983 54.840 0.111 0.000 1.044 200 L CB 0.240 42.391 42.059 0.152 0.000 1.434 200 L HN 0.744 nan 8.230 nan 0.000 0.533 201 G N -0.633 108.213 108.800 0.077 0.000 2.509 201 G HA2 0.346 4.341 3.960 0.058 0.000 0.269 201 G HA3 0.346 4.341 3.960 0.058 0.000 0.269 201 G C 1.036 175.971 174.900 0.058 0.000 1.416 201 G CA 0.213 45.349 45.100 0.059 0.000 1.052 201 G HN 0.261 nan 8.290 nan 0.000 0.542 202 G N -1.384 107.445 108.800 0.049 0.000 2.422 202 G HA2 -0.111 3.883 3.960 0.058 0.000 0.218 202 G HA3 -0.111 3.883 3.960 0.058 0.000 0.218 202 G C 1.512 176.450 174.900 0.064 0.000 1.146 202 G CA 1.466 46.601 45.100 0.057 0.000 0.769 202 G HN 0.390 nan 8.290 nan 0.000 0.547 203 V N 1.090 121.038 119.914 0.057 0.000 2.446 203 V HA 0.070 4.225 4.120 0.058 0.000 0.244 203 V C 3.090 179.197 176.094 0.022 0.000 1.039 203 V CA 1.607 63.934 62.300 0.046 0.000 1.045 203 V CB -0.718 31.144 31.823 0.066 0.000 0.681 203 V HN 0.405 nan 8.190 nan 0.000 0.459 204 G N 0.247 109.071 108.800 0.040 0.000 2.418 204 G HA2 -0.199 3.796 3.960 0.058 0.000 0.217 204 G HA3 -0.199 3.796 3.960 0.058 0.000 0.217 204 G C 1.575 176.478 174.900 0.005 0.000 1.158 204 G CA 0.882 45.998 45.100 0.027 0.000 0.771 204 G HN 0.455 nan 8.290 nan 0.000 0.545 205 L N 0.886 122.132 121.223 0.038 0.000 2.131 205 L HA -0.070 4.305 4.340 0.058 0.000 0.210 205 L C 3.111 180.011 176.870 0.050 0.000 1.092 205 L CA 1.148 56.018 54.840 0.049 0.000 0.759 205 L CB -0.333 41.770 42.059 0.073 0.000 0.903 205 L HN 0.171 nan 8.230 nan 0.000 0.435 206 S N -0.558 115.170 115.700 0.047 0.000 2.402 206 S HA -0.108 4.397 4.470 0.058 0.000 0.229 206 S C 2.066 176.615 174.600 -0.085 0.000 1.021 206 S CA 0.831 59.050 58.200 0.032 0.000 0.974 206 S CB -0.130 63.040 63.200 -0.051 0.000 0.800 206 S HN 0.153 nan 8.310 nan 0.000 0.484 207 V N 2.340 122.154 119.914 -0.166 0.000 2.295 207 V HA -0.169 3.985 4.120 0.058 0.000 0.246 207 V C 2.082 177.995 176.094 -0.302 0.000 1.049 207 V CA 1.543 63.631 62.300 -0.353 0.000 1.024 207 V CB -0.635 30.900 31.823 -0.480 0.000 0.648 207 V HN 0.463 nan 8.190 nan 0.000 0.447 208 I N -0.575 119.900 120.570 -0.157 0.000 2.208 208 I HA -0.338 3.867 4.170 0.058 0.000 0.245 208 I C 2.484 178.585 176.117 -0.027 0.000 1.097 208 I CA 1.874 63.125 61.300 -0.083 0.000 1.363 208 I CB -0.328 37.661 38.000 -0.017 0.000 1.051 208 I HN 0.301 nan 8.210 nan 0.000 0.413 209 M N 0.096 119.725 119.600 0.049 0.000 2.213 209 M HA -0.109 4.406 4.480 0.058 0.000 0.263 209 M C 2.315 178.686 176.300 0.117 0.000 1.062 209 M CA 1.863 57.258 55.300 0.159 0.000 1.105 209 M CB -0.761 32.037 32.600 0.331 0.000 1.385 209 M HN 0.354 nan 8.290 nan 0.000 0.417 210 G N -0.482 108.272 108.800 -0.077 0.000 2.394 210 G HA2 -0.152 3.843 3.960 0.058 0.000 0.215 210 G HA3 -0.152 3.843 3.960 0.058 0.000 0.215 210 G C 1.502 176.232 174.900 -0.284 0.000 1.165 210 G CA 0.699 45.556 45.100 -0.404 0.000 0.784 210 G HN 0.447 nan 8.290 nan 0.000 0.535 211 C N 0.358 119.524 119.300 -0.224 0.000 2.436 211 C HA 0.033 4.528 4.460 0.058 0.000 0.277 211 C C 2.770 177.718 174.990 -0.068 0.000 1.241 211 C CA 1.278 60.209 59.018 -0.145 0.000 1.721 211 C CB -0.607 27.076 27.740 -0.094 0.000 2.043 211 C HN 0.608 nan 8.230 nan 0.000 0.472 212 K N 1.674 122.057 120.400 -0.028 0.000 2.032 212 K HA -0.144 4.211 4.320 0.058 0.000 0.209 212 K C 1.949 178.563 176.600 0.023 0.000 1.048 212 K CA 2.035 58.330 56.287 0.014 0.000 0.927 212 K CB -0.399 32.125 32.500 0.040 0.000 0.712 212 K HN 0.368 nan 8.250 nan 0.000 0.441 213 A N 0.381 123.221 122.820 0.033 0.000 2.014 213 A HA 0.082 4.437 4.320 0.058 0.000 0.218 213 A C 2.207 179.790 177.584 -0.002 0.000 1.163 213 A CA 1.412 53.480 52.037 0.053 0.000 0.652 213 A CB -0.643 18.437 19.000 0.133 0.000 0.808 213 A HN 0.485 nan 8.150 nan 0.000 0.449 214 A N -1.826 120.955 122.820 -0.065 0.000 2.206 214 A HA 0.403 4.758 4.320 0.058 0.000 0.211 214 A C 1.690 179.252 177.584 -0.036 0.000 1.158 214 A CA 1.295 53.286 52.037 -0.077 0.000 0.761 214 A CB -0.672 18.236 19.000 -0.152 0.000 0.801 214 A HN 1.786 nan 8.150 nan 0.000 0.473 215 G N -2.274 106.519 108.800 -0.011 0.000 2.154 215 G HA2 0.183 4.178 3.960 0.058 0.000 0.186 215 G HA3 0.183 4.178 3.960 0.058 0.000 0.186 215 G C 0.360 175.273 174.900 0.023 0.000 1.000 215 G CA 0.046 45.153 45.100 0.011 0.000 0.664 215 G HN 1.509 nan 8.290 nan 0.000 0.513 216 A N 0.166 122.999 122.820 0.021 0.000 2.540 216 A HA 0.686 5.041 4.320 0.058 0.000 0.239 216 A C 1.683 179.297 177.584 0.050 0.000 1.061 216 A CA 1.230 53.299 52.037 0.054 0.000 0.758 216 A CB 0.480 19.520 19.000 0.067 0.000 0.991 216 A HN 1.790 nan 8.150 nan 0.000 0.502 217 A N 2.460 125.317 122.820 0.061 0.000 1.975 217 A HA 0.225 4.580 4.320 0.058 0.000 0.215 217 A C 1.311 178.922 177.584 0.044 0.000 1.170 217 A CA 1.364 53.430 52.037 0.048 0.000 0.656 217 A CB -0.006 19.023 19.000 0.048 0.000 0.821 217 A HN 0.852 nan 8.150 nan 0.000 0.449 218 R N -0.893 119.640 120.500 0.056 0.000 2.574 218 R HA 0.663 5.038 4.340 0.058 0.000 0.288 218 R C -2.173 174.159 176.300 0.054 0.000 1.004 218 R CA -0.497 55.629 56.100 0.043 0.000 0.895 218 R CB 1.124 31.447 30.300 0.039 0.000 1.191 218 R HN 0.176 nan 8.270 nan 0.000 0.444 219 I N 6.356 126.945 120.570 0.032 0.000 2.517 219 I HA 0.305 4.510 4.170 0.058 0.000 0.280 219 I C -0.657 175.458 176.117 -0.003 0.000 1.061 219 I CA -0.406 60.914 61.300 0.033 0.000 1.091 219 I CB 1.856 39.869 38.000 0.023 0.000 1.205 219 I HN 0.511 nan 8.210 nan 0.000 0.459 220 I N 5.495 126.059 120.570 -0.010 0.000 2.301 220 I HA 0.359 4.564 4.170 0.058 0.000 0.292 220 I C 1.006 177.062 176.117 -0.102 0.000 1.046 220 I CA -0.136 61.121 61.300 -0.073 0.000 1.282 220 I CB 0.953 38.907 38.000 -0.077 0.000 1.409 220 I HN 0.575 nan 8.210 nan 0.000 0.484 221 G N 5.668 114.384 108.800 -0.140 0.000 2.395 221 G HA2 0.559 4.554 3.960 0.058 0.000 0.283 221 G HA3 0.559 4.554 3.960 0.058 0.000 0.283 221 G C -0.675 174.107 174.900 -0.197 0.000 1.178 221 G CA -0.257 44.772 45.100 -0.119 0.000 0.837 221 G HN 0.366 nan 8.290 nan 0.000 0.518 222 V N 2.563 122.376 119.914 -0.168 0.000 2.638 222 V HA 0.595 4.750 4.120 0.058 0.000 0.306 222 V C -0.902 175.223 176.094 0.051 0.000 1.052 222 V CA -0.734 61.446 62.300 -0.200 0.000 0.885 222 V CB 1.950 33.382 31.823 -0.653 0.000 0.999 222 V HN 0.835 nan 8.190 nan 0.000 0.424 223 D N 2.315 122.870 120.400 0.258 0.000 2.717 223 D HA 0.337 5.011 4.640 0.058 0.000 0.223 223 D C 0.419 176.855 176.300 0.226 0.000 1.240 223 D CA -0.467 53.685 54.000 0.253 0.000 0.801 223 D CB 2.491 43.463 40.800 0.287 0.000 1.556 223 D HN 0.519 nan 8.370 nan 0.000 0.462 224 I N -0.439 120.206 120.570 0.125 0.000 3.564 224 I HA 0.224 4.429 4.170 0.058 0.000 0.294 224 I C 0.361 176.465 176.117 -0.021 0.000 1.289 224 I CA 0.062 61.410 61.300 0.080 0.000 1.325 224 I CB -0.155 37.891 38.000 0.076 0.000 1.039 224 I HN -0.042 nan 8.210 nan 0.000 0.474 225 N N 2.699 121.337 118.700 -0.104 0.000 2.564 225 N HA 0.142 4.916 4.740 0.058 0.000 0.248 225 N C 0.882 176.086 175.510 -0.511 0.000 0.986 225 N CA -0.633 52.297 53.050 -0.200 0.000 0.921 225 N CB 1.136 39.552 38.487 -0.118 0.000 1.136 225 N HN 0.325 nan 8.380 nan 0.000 0.509 226 K N 1.535 121.572 120.400 -0.605 0.000 2.280 226 K HA -0.097 4.258 4.320 0.058 0.000 0.202 226 K C -0.071 176.084 176.600 -0.743 0.000 1.047 226 K CA 1.102 56.741 56.287 -1.080 0.000 0.942 226 K CB 0.165 32.395 32.500 -0.450 0.000 0.739 226 K HN 0.295 nan 8.250 nan 0.000 0.457 227 D N 1.339 121.520 120.400 -0.365 0.000 2.350 227 D HA -0.079 4.596 4.640 0.058 0.000 0.216 227 D C 1.214 177.430 176.300 -0.141 0.000 0.968 227 D CA 0.744 54.630 54.000 -0.190 0.000 0.894 227 D CB 0.121 40.858 40.800 -0.105 0.000 0.909 227 D HN 0.215 nan 8.370 nan 0.000 0.520 228 K N 0.107 120.388 120.400 -0.198 0.000 2.418 228 K HA 0.027 4.381 4.320 0.058 0.000 0.195 228 K C 1.592 178.273 176.600 0.135 0.000 1.035 228 K CA -0.015 56.262 56.287 -0.017 0.000 1.003 228 K CB -0.228 32.288 32.500 0.026 0.000 0.793 228 K HN 0.155 nan 8.250 nan 0.000 0.494 229 F N 1.389 121.351 119.950 0.021 0.000 2.171 229 F HA -0.067 4.490 4.527 0.049 0.000 0.300 229 F C 2.337 178.148 175.800 0.019 0.000 1.090 229 F CA 0.445 58.456 58.000 0.018 0.000 1.293 229 F CB -1.226 37.785 39.000 0.017 0.000 1.013 229 F HN -0.013 nan 8.300 nan 0.000 0.486 230 A N -0.357 122.580 122.820 0.195 0.000 1.930 230 A HA -0.191 4.164 4.320 0.058 0.000 0.217 230 A C 2.284 179.924 177.584 0.092 0.000 1.175 230 A CA 1.635 53.743 52.037 0.118 0.000 0.627 230 A CB -0.613 18.435 19.000 0.081 0.000 0.815 230 A HN 0.286 nan 8.150 nan 0.000 0.443 231 K N -0.354 120.099 120.400 0.088 0.000 2.155 231 K HA 0.066 4.421 4.320 0.058 0.000 0.203 231 K C 2.107 178.756 176.600 0.082 0.000 1.052 231 K CA 0.982 57.313 56.287 0.074 0.000 0.948 231 K CB -0.278 32.261 32.500 0.066 0.000 0.728 231 K HN 0.378 nan 8.250 nan 0.000 0.448 232 A N 1.379 124.262 122.820 0.105 0.000 1.865 232 A HA -0.220 4.135 4.320 0.058 0.000 0.217 232 A C 1.855 179.475 177.584 0.060 0.000 1.191 232 A CA 1.804 53.894 52.037 0.088 0.000 0.623 232 A CB -0.412 18.656 19.000 0.114 0.000 0.826 232 A HN 0.256 nan 8.150 nan 0.000 0.444 233 K N -0.704 119.732 120.400 0.060 0.000 2.147 233 K HA -0.162 4.193 4.320 0.058 0.000 0.205 233 K C 2.086 178.712 176.600 0.044 0.000 1.049 233 K CA 1.367 57.678 56.287 0.040 0.000 0.936 233 K CB -0.087 32.435 32.500 0.038 0.000 0.722 233 K HN 0.722 nan 8.250 nan 0.000 0.446 234 E N 0.952 121.183 120.200 0.052 0.000 2.107 234 E HA -0.130 4.255 4.350 0.058 0.000 0.191 234 E C 1.585 178.217 176.600 0.053 0.000 0.982 234 E CA 1.175 57.605 56.400 0.048 0.000 0.809 234 E CB 0.294 30.023 29.700 0.048 0.000 0.756 234 E HN 0.200 nan 8.360 nan 0.000 0.459 235 V N -3.445 116.505 119.914 0.060 0.000 3.649 235 V HA 0.435 4.590 4.120 0.058 0.000 0.275 235 V C 1.102 177.233 176.094 0.062 0.000 1.281 235 V CA 0.710 63.052 62.300 0.070 0.000 1.143 235 V CB 0.437 32.310 31.823 0.083 0.000 0.892 235 V HN 0.323 nan 8.190 nan 0.000 0.441 236 G N -0.717 108.111 108.800 0.047 0.000 2.613 236 G HA2 0.136 4.131 3.960 0.058 0.000 0.199 236 G HA3 0.136 4.131 3.960 0.058 0.000 0.199 236 G C 0.403 175.317 174.900 0.023 0.000 0.991 236 G CA 0.002 45.124 45.100 0.037 0.000 0.756 236 G HN 1.262 nan 8.290 nan 0.000 0.515 237 A N 0.951 123.781 122.820 0.016 0.000 2.462 237 A HA 0.582 4.936 4.320 0.058 0.000 0.243 237 A C 1.678 179.256 177.584 -0.009 0.000 1.076 237 A CA 1.528 53.562 52.037 -0.004 0.000 0.773 237 A CB 0.340 19.327 19.000 -0.022 0.000 1.010 237 A HN 1.259 nan 8.150 nan 0.000 0.493 238 T N -1.072 113.473 114.554 -0.015 0.000 3.054 238 T HA 0.215 4.600 4.350 0.058 0.000 0.259 238 T C 0.355 175.033 174.700 -0.037 0.000 1.092 238 T CA 0.892 62.983 62.100 -0.014 0.000 1.121 238 T CB -0.349 68.517 68.868 -0.004 0.000 0.912 238 T HN 0.879 nan 8.240 nan 0.000 0.489 239 E N -1.020 119.138 120.200 -0.070 0.000 2.416 239 E HA 0.533 4.918 4.350 0.058 0.000 0.280 239 E C -1.913 174.562 176.600 -0.209 0.000 1.055 239 E CA -1.143 55.189 56.400 -0.114 0.000 0.825 239 E CB 1.070 30.717 29.700 -0.088 0.000 1.312 239 E HN 0.113 nan 8.360 nan 0.000 0.452 240 C N 0.903 119.991 119.300 -0.352 0.000 2.698 240 C HA 0.751 5.245 4.460 0.058 0.000 0.309 240 C C -0.401 174.193 174.990 -0.660 0.000 1.186 240 C CA -0.501 58.116 59.018 -0.667 0.000 1.474 240 C CB 1.308 28.278 27.740 -1.283 0.000 2.020 240 C HN 0.605 nan 8.230 nan 0.000 0.474 241 V N 1.125 120.745 119.914 -0.491 0.000 2.914 241 V HA 0.754 4.909 4.120 0.058 0.000 0.314 241 V C -0.889 175.236 176.094 0.051 0.000 1.084 241 V CA -0.428 61.782 62.300 -0.149 0.000 0.963 241 V CB 2.043 33.833 31.823 -0.055 0.000 1.025 241 V HN 0.829 nan 8.190 nan 0.000 0.432 242 N N 3.217 122.107 118.700 0.317 0.000 2.479 242 N HA 0.539 5.314 4.740 0.058 0.000 0.261 242 N C -2.049 173.656 175.510 0.324 0.000 0.979 242 N CA -2.296 50.981 53.050 0.379 0.000 0.930 242 N CB 2.091 40.829 38.487 0.418 0.000 1.172 242 N HN 0.370 nan 8.380 nan 0.000 0.499 243 P HA -0.172 nan 4.420 nan 0.000 0.217 243 P C 0.487 177.936 177.300 0.249 0.000 1.148 243 P CA 1.586 64.814 63.100 0.213 0.000 0.834 243 P CB 0.338 32.125 31.700 0.145 0.000 0.783 244 Q N -1.409 118.503 119.800 0.187 0.000 2.435 244 Q HA -0.078 4.297 4.340 0.058 0.000 0.207 244 Q C 1.128 177.183 176.000 0.093 0.000 0.956 244 Q CA 0.655 56.533 55.803 0.124 0.000 0.917 244 Q CB -0.324 28.464 28.738 0.084 0.000 0.997 244 Q HN 0.301 nan 8.270 nan 0.000 0.497 245 D N -0.572 119.883 120.400 0.092 0.000 2.347 245 D HA -0.034 4.641 4.640 0.058 0.000 0.215 245 D C -0.422 175.721 176.300 -0.261 0.000 0.976 245 D CA 0.818 54.748 54.000 -0.118 0.000 0.884 245 D CB 0.253 40.880 40.800 -0.287 0.000 0.915 245 D HN 0.181 nan 8.370 nan 0.000 0.526 246 Y N -0.219 120.100 120.300 0.031 0.000 2.509 246 Y HA 0.322 4.883 4.550 0.018 0.000 0.341 246 Y C 1.475 177.389 175.900 0.023 0.000 1.038 246 Y CA -0.839 57.276 58.100 0.024 0.000 1.089 246 Y CB 1.768 40.241 38.460 0.023 0.000 1.241 246 Y HN -0.421 nan 8.280 nan 0.000 0.468 247 K N 0.954 121.455 120.400 0.169 0.000 2.323 247 K HA 0.059 4.414 4.320 0.058 0.000 0.197 247 K C 0.014 176.676 176.600 0.103 0.000 1.043 247 K CA 0.385 56.734 56.287 0.103 0.000 0.997 247 K CB 0.333 32.873 32.500 0.066 0.000 0.807 247 K HN 0.565 nan 8.250 nan 0.000 0.497 248 K N 1.926 122.404 120.400 0.130 0.000 2.139 248 K HA 0.348 4.702 4.320 0.058 0.000 0.243 248 K C -2.741 173.892 176.600 0.055 0.000 0.983 248 K CA -2.039 54.293 56.287 0.074 0.000 0.890 248 K CB 0.661 33.194 32.500 0.055 0.000 1.090 248 K HN -0.277 nan 8.250 nan 0.000 0.445 249 P HA 0.032 nan 4.420 nan 0.000 0.275 249 P C 0.532 177.817 177.300 -0.024 0.000 1.228 249 P CA -0.409 62.700 63.100 0.016 0.000 0.786 249 P CB 0.618 32.327 31.700 0.015 0.000 0.927 250 I N 2.078 122.642 120.570 -0.011 0.000 2.530 250 I HA -0.268 3.937 4.170 0.058 0.000 0.257 250 I C 2.180 178.286 176.117 -0.018 0.000 1.179 250 I CA 1.547 62.812 61.300 -0.058 0.000 1.440 250 I CB -0.613 37.400 38.000 0.022 0.000 1.087 250 I HN 0.309 nan 8.210 nan 0.000 0.440 251 Q N 0.084 119.896 119.800 0.020 0.000 2.119 251 Q HA -0.208 4.167 4.340 0.058 0.000 0.201 251 Q C 1.832 177.812 176.000 -0.033 0.000 0.972 251 Q CA 1.647 57.457 55.803 0.012 0.000 0.847 251 Q CB -0.848 27.882 28.738 -0.014 0.000 0.903 251 Q HN 0.587 nan 8.270 nan 0.000 0.433 252 E N 0.786 120.959 120.200 -0.046 0.000 2.047 252 E HA -0.090 4.295 4.350 0.058 0.000 0.191 252 E C 2.282 178.834 176.600 -0.079 0.000 0.987 252 E CA 1.250 57.618 56.400 -0.053 0.000 0.799 252 E CB 0.046 29.722 29.700 -0.038 0.000 0.752 252 E HN 0.137 nan 8.360 nan 0.000 0.449 253 V N 1.595 121.425 119.914 -0.139 0.000 2.282 253 V HA -0.287 3.868 4.120 0.058 0.000 0.249 253 V C 2.332 178.333 176.094 -0.156 0.000 1.057 253 V CA 1.615 63.786 62.300 -0.215 0.000 1.032 253 V CB -0.460 31.054 31.823 -0.515 0.000 0.645 253 V HN 0.269 nan 8.190 nan 0.000 0.447 254 L N -0.619 120.526 121.223 -0.131 0.000 2.056 254 L HA -0.145 4.229 4.340 0.058 0.000 0.207 254 L C 2.644 179.480 176.870 -0.057 0.000 1.078 254 L CA 1.859 56.647 54.840 -0.086 0.000 0.749 254 L CB -0.839 41.196 42.059 -0.041 0.000 0.901 254 L HN 0.352 nan 8.230 nan 0.000 0.433 255 T N -1.018 113.504 114.554 -0.054 0.000 2.708 255 T HA -0.253 4.132 4.350 0.058 0.000 0.266 255 T C 1.754 176.426 174.700 -0.047 0.000 1.037 255 T CA 1.577 63.645 62.100 -0.054 0.000 1.146 255 T CB -0.124 68.709 68.868 -0.059 0.000 0.865 255 T HN 0.356 nan 8.240 nan 0.000 0.435 256 E N 0.545 120.717 120.200 -0.046 0.000 2.058 256 E HA -0.125 4.260 4.350 0.058 0.000 0.194 256 E C 2.199 178.783 176.600 -0.028 0.000 0.997 256 E CA 1.116 57.496 56.400 -0.034 0.000 0.801 256 E CB -0.147 29.534 29.700 -0.031 0.000 0.746 256 E HN 0.458 nan 8.360 nan 0.000 0.450 257 M N 0.160 119.738 119.600 -0.037 0.000 2.229 257 M HA -0.100 4.415 4.480 0.058 0.000 0.264 257 M C 2.166 178.454 176.300 -0.020 0.000 1.063 257 M CA 1.549 56.832 55.300 -0.029 0.000 1.114 257 M CB 0.120 32.693 32.600 -0.044 0.000 1.387 257 M HN 0.132 nan 8.290 nan 0.000 0.420 258 S N -1.414 114.273 115.700 -0.023 0.000 2.540 258 S HA 0.166 4.671 4.470 0.058 0.000 0.218 258 S C 0.149 174.743 174.600 -0.011 0.000 0.977 258 S CA -0.368 57.824 58.200 -0.012 0.000 0.918 258 S CB -0.499 62.694 63.200 -0.013 0.000 0.806 258 S HN 0.584 nan 8.310 nan 0.000 0.496 259 N N 1.058 119.748 118.700 -0.017 0.000 2.699 259 N HA -0.090 4.685 4.740 0.058 0.000 0.257 259 N C 0.495 175.990 175.510 -0.026 0.000 1.077 259 N CA 0.364 53.405 53.050 -0.016 0.000 0.702 259 N CB -1.387 37.099 38.487 -0.003 0.000 0.886 259 N HN 0.870 nan 8.380 nan 0.000 0.549 260 G N -1.376 107.398 108.800 -0.044 0.000 2.163 260 G HA2 0.301 4.296 3.960 0.058 0.000 0.213 260 G HA3 0.301 4.296 3.960 0.058 0.000 0.213 260 G C 0.429 175.268 174.900 -0.102 0.000 0.991 260 G CA 0.117 45.176 45.100 -0.069 0.000 0.653 260 G HN 1.491 nan 8.290 nan 0.000 0.518 261 G N -2.161 106.587 108.800 -0.087 0.000 2.465 261 G HA2 0.512 4.507 3.960 0.058 0.000 0.681 261 G HA3 0.512 4.507 3.960 0.058 0.000 0.681 261 G C 0.013 174.863 174.900 -0.083 0.000 1.340 261 G CA 0.251 45.288 45.100 -0.104 0.000 0.884 261 G HN 1.938 nan 8.290 nan 0.000 0.650 262 V N -1.028 118.847 119.914 -0.064 0.000 3.083 262 V HA 0.611 4.766 4.120 0.058 0.000 0.306 262 V C 1.043 177.078 176.094 -0.097 0.000 1.077 262 V CA 0.680 62.961 62.300 -0.033 0.000 1.073 262 V CB 1.577 33.416 31.823 0.026 0.000 1.081 262 V HN 0.723 nan 8.190 nan 0.000 0.474 263 D N 0.706 121.046 120.400 -0.100 0.000 2.162 263 D HA 0.109 4.784 4.640 0.058 0.000 0.203 263 D C -0.118 175.723 176.300 -0.765 0.000 0.967 263 D CA 1.786 55.564 54.000 -0.370 0.000 0.840 263 D CB 0.150 40.715 40.800 -0.392 0.000 0.972 263 D HN 0.558 nan 8.370 nan 0.000 0.482 264 F N -0.093 119.866 119.950 0.016 0.000 2.569 264 F HA 0.265 4.827 4.527 0.057 0.000 0.312 264 F C 0.061 175.804 175.800 -0.095 0.000 1.109 264 F CA -0.980 56.964 58.000 -0.093 0.000 0.919 264 F CB 2.133 41.125 39.000 -0.013 0.000 1.211 264 F HN -0.314 nan 8.300 nan 0.000 0.446 265 S N 1.270 116.878 115.700 -0.152 0.000 2.627 265 S HA 0.899 5.404 4.470 0.058 0.000 0.283 265 S C -1.531 172.843 174.600 -0.377 0.000 1.127 265 S CA -0.763 57.417 58.200 -0.034 0.000 0.863 265 S CB 2.120 65.377 63.200 0.094 0.000 1.121 265 S HN 0.330 nan 8.310 nan 0.000 0.479 266 F N 0.278 120.350 119.950 0.204 0.000 2.574 266 F HA 0.511 5.071 4.527 0.056 0.000 0.313 266 F C -0.006 175.893 175.800 0.165 0.000 1.130 266 F CA -0.595 57.499 58.000 0.156 0.000 0.936 266 F CB 1.994 41.070 39.000 0.127 0.000 1.219 266 F HN 0.645 nan 8.300 nan 0.000 0.445 267 E N 2.593 122.935 120.200 0.236 0.000 2.146 267 E HA 0.476 4.861 4.350 0.058 0.000 0.282 267 E C -0.917 175.805 176.600 0.203 0.000 0.989 267 E CA -0.182 56.316 56.400 0.163 0.000 0.799 267 E CB 1.778 31.503 29.700 0.042 0.000 1.088 267 E HN 0.528 nan 8.360 nan 0.000 0.397 268 V N 6.617 126.663 119.914 0.219 0.000 2.771 268 V HA 0.213 4.367 4.120 0.058 0.000 0.355 268 V C 0.694 176.886 176.094 0.163 0.000 1.289 268 V CA -0.057 62.348 62.300 0.174 0.000 1.231 268 V CB -0.358 31.558 31.823 0.156 0.000 1.396 268 V HN 0.632 nan 8.190 nan 0.000 0.628 269 I N 0.389 121.055 120.570 0.160 0.000 3.650 269 I HA 0.556 4.760 4.170 0.058 0.000 0.261 269 I C 1.641 177.848 176.117 0.151 0.000 1.154 269 I CA 0.805 62.198 61.300 0.156 0.000 1.418 269 I CB 0.634 38.731 38.000 0.161 0.000 1.539 269 I HN 0.429 nan 8.210 nan 0.000 0.449 270 G N 2.281 111.150 108.800 0.114 0.000 2.181 270 G HA2 -0.129 3.866 3.960 0.058 0.000 0.152 270 G HA3 -0.129 3.866 3.960 0.058 0.000 0.152 270 G C -0.160 174.765 174.900 0.042 0.000 1.026 270 G CA -0.639 44.510 45.100 0.081 0.000 0.699 270 G HN 0.214 nan 8.290 nan 0.000 0.497 271 R N -0.676 119.853 120.500 0.048 0.000 2.711 271 R HA 0.678 5.053 4.340 0.058 0.000 0.284 271 R C 1.468 177.783 176.300 0.024 0.000 0.968 271 R CA -0.965 55.156 56.100 0.034 0.000 0.924 271 R CB 1.326 31.658 30.300 0.053 0.000 1.162 271 R HN 0.076 nan 8.270 nan 0.000 0.465 272 L N 1.465 122.699 121.223 0.018 0.000 2.056 272 L HA -0.186 4.189 4.340 0.058 0.000 0.207 272 L C 1.985 178.873 176.870 0.029 0.000 1.078 272 L CA 1.326 56.180 54.840 0.023 0.000 0.749 272 L CB -0.385 41.684 42.059 0.016 0.000 0.901 272 L HN 0.786 nan 8.230 nan 0.000 0.433 273 D N -0.373 120.040 120.400 0.022 0.000 2.144 273 D HA -0.181 4.494 4.640 0.058 0.000 0.200 273 D C 1.806 178.097 176.300 -0.015 0.000 0.978 273 D CA 1.954 55.961 54.000 0.012 0.000 0.833 273 D CB -0.488 40.325 40.800 0.022 0.000 0.961 273 D HN 0.374 nan 8.370 nan 0.000 0.470 274 T N -1.596 112.946 114.554 -0.021 0.000 3.023 274 T HA 0.044 4.428 4.350 0.058 0.000 0.266 274 T C 2.268 176.852 174.700 -0.193 0.000 1.093 274 T CA 0.407 62.435 62.100 -0.120 0.000 1.129 274 T CB -0.300 68.556 68.868 -0.021 0.000 0.899 274 T HN 0.048 nan 8.240 nan 0.000 0.491 275 M N 0.863 120.436 119.600 -0.045 0.000 2.132 275 M HA -0.028 4.486 4.480 0.058 0.000 0.263 275 M C 2.360 178.702 176.300 0.071 0.000 1.065 275 M CA 1.287 56.621 55.300 0.057 0.000 1.122 275 M CB -0.379 32.304 32.600 0.138 0.000 1.365 275 M HN 0.148 nan 8.290 nan 0.000 0.411 276 V N -0.563 119.364 119.914 0.022 0.000 2.453 276 V HA -0.183 3.972 4.120 0.058 0.000 0.247 276 V C 2.234 178.219 176.094 -0.182 0.000 1.048 276 V CA 1.905 64.159 62.300 -0.076 0.000 1.049 276 V CB -0.916 30.884 31.823 -0.039 0.000 0.672 276 V HN 0.479 nan 8.190 nan 0.000 0.457 277 T N 0.810 115.256 114.554 -0.179 0.000 2.684 277 T HA -0.190 4.195 4.350 0.058 0.000 0.267 277 T C 2.083 176.589 174.700 -0.325 0.000 1.036 277 T CA 1.789 63.769 62.100 -0.199 0.000 1.148 277 T CB -0.426 68.359 68.868 -0.138 0.000 0.863 277 T HN 0.561 nan 8.240 nan 0.000 0.436 278 A N 1.005 123.476 122.820 -0.581 0.000 1.972 278 A HA 0.003 4.357 4.320 0.058 0.000 0.219 278 A C 2.230 179.641 177.584 -0.288 0.000 1.169 278 A CA 1.206 52.897 52.037 -0.576 0.000 0.635 278 A CB -0.712 17.888 19.000 -0.666 0.000 0.810 278 A HN 0.420 nan 8.150 nan 0.000 0.446 279 L N -0.019 121.002 121.223 -0.337 0.000 2.027 279 L HA -0.086 4.289 4.340 0.058 0.000 0.206 279 L C 2.429 179.081 176.870 -0.363 0.000 1.074 279 L CA 2.624 57.170 54.840 -0.489 0.000 0.745 279 L CB -0.577 40.899 42.059 -0.973 0.000 0.898 279 L HN 0.266 nan 8.230 nan 0.000 0.433 280 S N -1.458 114.066 115.700 -0.293 0.000 2.423 280 S HA -0.155 4.350 4.470 0.058 0.000 0.231 280 S C 1.777 176.287 174.600 -0.151 0.000 1.014 280 S CA 1.261 59.333 58.200 -0.213 0.000 0.965 280 S CB -0.723 62.382 63.200 -0.158 0.000 0.785 280 S HN 0.640 nan 8.310 nan 0.000 0.495 281 C N 1.403 120.641 119.300 -0.104 0.000 2.626 281 C HA 0.296 4.791 4.460 0.058 0.000 0.266 281 C C 1.272 176.216 174.990 -0.076 0.000 1.317 281 C CA -1.513 57.479 59.018 -0.044 0.000 1.716 281 C CB -1.825 25.964 27.740 0.081 0.000 1.819 281 C HN 0.505 nan 8.230 nan 0.000 0.578 282 C N 1.397 120.618 119.300 -0.132 0.000 2.443 282 C HA 0.298 4.793 4.460 0.058 0.000 0.369 282 C C 0.656 175.509 174.990 -0.228 0.000 1.241 282 C CA -0.525 58.394 59.018 -0.165 0.000 2.413 282 C CB 0.064 27.693 27.740 -0.184 0.000 2.451 282 C HN 0.470 nan 8.230 nan 0.000 0.595 283 Q N 1.824 121.445 119.800 -0.297 0.000 2.286 283 Q HA -0.028 4.347 4.340 0.058 0.000 0.290 283 Q C 1.327 177.060 176.000 -0.444 0.000 1.049 283 Q CA 0.600 56.144 55.803 -0.432 0.000 0.923 283 Q CB 0.589 28.890 28.738 -0.729 0.000 1.183 283 Q HN 0.971 nan 8.270 nan 0.000 0.383 284 E N 3.045 123.033 120.200 -0.353 0.000 2.268 284 E HA -0.169 4.216 4.350 0.058 0.000 0.195 284 E C 0.952 177.401 176.600 -0.251 0.000 0.995 284 E CA 1.209 57.450 56.400 -0.266 0.000 0.836 284 E CB 0.043 29.626 29.700 -0.194 0.000 0.763 284 E HN 0.577 nan 8.360 nan 0.000 0.491 285 A N 0.601 123.219 122.820 -0.335 0.000 1.984 285 A HA 0.017 4.371 4.320 0.058 0.000 0.214 285 A C 1.067 178.591 177.584 -0.100 0.000 1.173 285 A CA 0.832 52.752 52.037 -0.195 0.000 0.673 285 A CB -0.219 18.719 19.000 -0.103 0.000 0.830 285 A HN 0.567 nan 8.150 nan 0.000 0.453 286 Y N -3.205 117.030 120.300 -0.108 0.000 2.890 286 Y HA 0.517 5.103 4.550 0.059 0.000 0.266 286 Y C 0.541 176.329 175.900 -0.186 0.000 1.090 286 Y CA -1.290 56.737 58.100 -0.122 0.000 1.258 286 Y CB -0.835 37.562 38.460 -0.106 0.000 1.346 286 Y HN 0.093 nan 8.280 nan 0.000 0.578 287 G N 1.265 109.925 108.800 -0.234 0.000 2.483 287 G HA2 0.467 4.461 3.960 0.058 0.000 0.248 287 G HA3 0.467 4.461 3.960 0.058 0.000 0.248 287 G C -0.972 173.812 174.900 -0.194 0.000 1.248 287 G CA -0.243 44.705 45.100 -0.252 0.000 0.838 287 G HN 0.110 nan 8.290 nan 0.000 0.566 288 V N 0.859 120.637 119.914 -0.226 0.000 2.495 288 V HA 0.604 4.759 4.120 0.058 0.000 0.298 288 V C 0.145 176.172 176.094 -0.112 0.000 1.031 288 V CA -0.630 61.615 62.300 -0.092 0.000 0.871 288 V CB 1.712 33.564 31.823 0.049 0.000 0.988 288 V HN 0.791 nan 8.190 nan 0.000 0.432 289 S N 3.771 119.431 115.700 -0.066 0.000 2.500 289 S HA 0.784 5.289 4.470 0.058 0.000 0.301 289 S C -1.054 173.564 174.600 0.029 0.000 1.092 289 S CA -0.460 57.693 58.200 -0.079 0.000 1.030 289 S CB 1.653 64.801 63.200 -0.086 0.000 1.031 289 S HN 0.460 nan 8.310 nan 0.000 0.483 290 V N 6.133 125.970 119.914 -0.128 0.000 2.448 290 V HA 0.500 4.655 4.120 0.058 0.000 0.295 290 V C -0.280 175.851 176.094 0.062 0.000 1.025 290 V CA -0.678 61.600 62.300 -0.037 0.000 0.859 290 V CB 1.524 33.297 31.823 -0.082 0.000 0.988 290 V HN 0.836 nan 8.190 nan 0.000 0.431 291 I N 4.708 125.300 120.570 0.036 0.000 2.342 291 I HA 0.269 4.474 4.170 0.058 0.000 0.291 291 I C 0.657 176.799 176.117 0.041 0.000 1.010 291 I CA 0.047 61.363 61.300 0.027 0.000 1.308 291 I CB 1.621 39.563 38.000 -0.096 0.000 1.400 291 I HN 0.394 nan 8.210 nan 0.000 0.488 292 V N 4.940 124.909 119.914 0.092 0.000 3.359 292 V HA 0.172 4.327 4.120 0.058 0.000 0.245 292 V C 1.218 177.365 176.094 0.088 0.000 1.247 292 V CA 0.228 62.585 62.300 0.094 0.000 1.145 292 V CB 0.483 32.386 31.823 0.132 0.000 0.906 292 V HN 0.859 nan 8.190 nan 0.000 0.464 293 G N 0.582 109.438 108.800 0.094 0.000 2.544 293 G HA2 0.366 4.360 3.960 0.058 0.000 0.242 293 G HA3 0.366 4.360 3.960 0.058 0.000 0.242 293 G C -0.497 174.448 174.900 0.075 0.000 1.247 293 G CA 0.015 45.179 45.100 0.107 0.000 0.840 293 G HN 0.078 nan 8.290 nan 0.000 0.578 294 V N 4.847 124.829 119.914 0.113 0.000 2.406 294 V HA 0.258 4.413 4.120 0.058 0.000 0.272 294 V C -1.392 174.675 176.094 -0.045 0.000 1.043 294 V CA -1.142 61.188 62.300 0.050 0.000 0.915 294 V CB 1.336 33.237 31.823 0.131 0.000 0.988 294 V HN 0.689 nan 8.190 nan 0.000 0.466 295 P HA 0.316 nan 4.420 nan 0.000 0.276 295 P C -2.677 174.552 177.300 -0.119 0.000 1.244 295 P CA -1.785 61.269 63.100 -0.078 0.000 0.801 295 P CB 0.195 31.856 31.700 -0.064 0.000 1.006 296 P HA 0.075 nan 4.420 nan 0.000 0.271 296 P C -0.358 176.902 177.300 -0.066 0.000 1.218 296 P CA 0.121 63.158 63.100 -0.104 0.000 0.780 296 P CB 0.302 31.957 31.700 -0.075 0.000 0.901 297 D N 1.419 121.786 120.400 -0.056 0.000 2.493 297 D HA 0.010 4.685 4.640 0.058 0.000 0.240 297 D C 0.301 176.585 176.300 -0.026 0.000 1.142 297 D CA 0.765 54.745 54.000 -0.034 0.000 0.872 297 D CB -0.051 40.736 40.800 -0.021 0.000 1.173 297 D HN 0.310 nan 8.370 nan 0.000 0.467 298 S N 0.484 116.170 115.700 -0.023 0.000 3.270 298 S HA -0.268 4.237 4.470 0.058 0.000 0.293 298 S C 0.038 174.627 174.600 -0.019 0.000 1.278 298 S CA 0.697 58.886 58.200 -0.018 0.000 1.038 298 S CB -1.442 61.751 63.200 -0.012 0.000 1.218 298 S HN 0.733 nan 8.310 nan 0.000 0.659 299 Q N 0.697 120.483 119.800 -0.024 0.000 2.230 299 Q HA 0.442 4.817 4.340 0.058 0.000 0.253 299 Q C 0.006 175.993 176.000 -0.021 0.000 0.919 299 Q CA -0.306 55.486 55.803 -0.019 0.000 0.908 299 Q CB 0.824 29.550 28.738 -0.020 0.000 1.245 299 Q HN 0.403 nan 8.270 nan 0.000 0.437 300 N N 1.798 120.491 118.700 -0.013 0.000 2.362 300 N HA 0.324 5.099 4.740 0.058 0.000 0.298 300 N C -1.000 174.511 175.510 0.002 0.000 1.048 300 N CA -0.526 52.518 53.050 -0.011 0.000 0.858 300 N CB 1.155 39.638 38.487 -0.007 0.000 1.218 300 N HN 0.287 nan 8.380 nan 0.000 0.488 301 L N -0.190 121.039 121.223 0.010 0.000 2.439 301 L HA 0.610 4.985 4.340 0.058 0.000 0.259 301 L C 0.379 177.276 176.870 0.046 0.000 1.129 301 L CA -0.306 54.556 54.840 0.037 0.000 0.803 301 L CB 0.861 42.964 42.059 0.074 0.000 1.161 301 L HN 0.245 nan 8.230 nan 0.000 0.462 302 S N 1.410 117.138 115.700 0.047 0.000 2.478 302 S HA 0.901 5.406 4.470 0.058 0.000 0.312 302 S C -0.594 174.032 174.600 0.043 0.000 1.094 302 S CA -0.621 57.601 58.200 0.037 0.000 1.081 302 S CB 0.658 63.870 63.200 0.020 0.000 1.007 302 S HN 0.771 nan 8.310 nan 0.000 0.475 303 M N 3.103 122.728 119.600 0.042 0.000 2.578 303 M HA 0.516 5.031 4.480 0.058 0.000 0.276 303 M C -1.087 175.210 176.300 -0.006 0.000 1.245 303 M CA -0.647 54.660 55.300 0.012 0.000 0.871 303 M CB 0.970 33.594 32.600 0.040 0.000 1.722 303 M HN 0.410 nan 8.290 nan 0.000 0.473 304 N N 2.289 120.964 118.700 -0.043 0.000 2.414 304 N HA 0.448 5.223 4.740 0.058 0.000 0.256 304 N C -1.835 173.644 175.510 -0.052 0.000 1.029 304 N CA -1.795 51.230 53.050 -0.042 0.000 0.948 304 N CB 1.319 39.773 38.487 -0.055 0.000 1.102 304 N HN 0.556 nan 8.380 nan 0.000 0.496 305 P HA -0.153 nan 4.420 nan 0.000 0.228 305 P C 1.162 178.436 177.300 -0.043 0.000 1.151 305 P CA 0.716 63.803 63.100 -0.022 0.000 0.770 305 P CB 0.205 31.905 31.700 -0.000 0.000 0.786 306 M N -0.609 118.959 119.600 -0.052 0.000 2.374 306 M HA -0.033 4.482 4.480 0.058 0.000 0.264 306 M C 2.056 178.304 176.300 -0.087 0.000 1.067 306 M CA 0.904 56.168 55.300 -0.060 0.000 1.103 306 M CB -1.280 31.287 32.600 -0.055 0.000 1.402 306 M HN 0.008 nan 8.290 nan 0.000 0.444 307 L N -0.924 120.230 121.223 -0.116 0.000 2.131 307 L HA -0.225 4.149 4.340 0.058 0.000 0.210 307 L C 2.096 178.868 176.870 -0.163 0.000 1.092 307 L CA 0.958 55.697 54.840 -0.167 0.000 0.759 307 L CB -0.508 41.403 42.059 -0.247 0.000 0.903 307 L HN 0.289 nan 8.230 nan 0.000 0.435 308 L N -1.442 119.710 121.223 -0.119 0.000 2.298 308 L HA -0.067 4.308 4.340 0.058 0.000 0.209 308 L C 2.324 179.160 176.870 -0.056 0.000 1.084 308 L CA 0.233 55.024 54.840 -0.082 0.000 0.816 308 L CB -0.134 41.910 42.059 -0.026 0.000 0.967 308 L HN 0.225 nan 8.230 nan 0.000 0.460 309 L N 0.256 121.450 121.223 -0.049 0.000 2.201 309 L HA -0.151 4.224 4.340 0.058 0.000 0.212 309 L C 2.649 179.494 176.870 -0.042 0.000 1.105 309 L CA 1.601 56.419 54.840 -0.035 0.000 0.775 309 L CB -0.163 41.877 42.059 -0.031 0.000 0.913 309 L HN 0.419 nan 8.230 nan 0.000 0.440 310 S N -1.435 114.228 115.700 -0.061 0.000 2.481 310 S HA 0.023 4.528 4.470 0.058 0.000 0.231 310 S C 1.394 175.957 174.600 -0.061 0.000 0.996 310 S CA 0.733 58.895 58.200 -0.064 0.000 0.942 310 S CB 0.415 63.563 63.200 -0.086 0.000 0.768 310 S HN 0.544 nan 8.310 nan 0.000 0.520 311 G N 0.380 109.144 108.800 -0.061 0.000 2.559 311 G HA2 -0.084 3.911 3.960 0.058 0.000 0.202 311 G HA3 -0.084 3.911 3.960 0.058 0.000 0.202 311 G C 0.020 174.885 174.900 -0.059 0.000 0.992 311 G CA -0.763 44.311 45.100 -0.043 0.000 0.764 311 G HN 0.416 nan 8.290 nan 0.000 0.525 312 R N 0.708 121.150 120.500 -0.096 0.000 2.641 312 R HA 0.528 4.903 4.340 0.058 0.000 0.269 312 R C -0.300 175.965 176.300 -0.057 0.000 1.074 312 R CA 0.535 56.566 56.100 -0.115 0.000 1.133 312 R CB 0.530 30.720 30.300 -0.184 0.000 1.029 312 R HN 0.121 nan 8.270 nan 0.000 0.488 313 T N 1.764 116.299 114.554 -0.032 0.000 2.797 313 T HA 0.245 4.630 4.350 0.058 0.000 0.279 313 T C -1.300 173.463 174.700 0.105 0.000 0.991 313 T CA -0.459 61.664 62.100 0.038 0.000 0.979 313 T CB 0.865 69.757 68.868 0.039 0.000 0.943 313 T HN 0.379 nan 8.240 nan 0.000 0.444 314 W N 5.400 126.663 121.300 -0.062 0.000 2.600 314 W HA 0.584 5.279 4.660 0.058 0.000 0.325 314 W C -0.640 175.842 176.519 -0.061 0.000 1.034 314 W CA -1.623 55.678 57.345 -0.072 0.000 1.226 314 W CB 0.937 30.355 29.460 -0.070 0.000 1.379 314 W HN 0.663 nan 8.180 nan 0.000 0.466 315 K N 3.699 124.150 120.400 0.085 0.000 2.509 315 K HA 0.930 5.285 4.320 0.058 0.000 0.266 315 K C -0.488 176.036 176.600 -0.127 0.000 0.987 315 K CA -1.065 55.188 56.287 -0.056 0.000 0.868 315 K CB 1.960 34.454 32.500 -0.011 0.000 1.421 315 K HN 0.505 nan 8.250 nan 0.000 0.444 316 G N -0.469 108.239 108.800 -0.153 0.000 2.730 316 G HA2 0.821 4.816 3.960 0.058 0.000 0.289 316 G HA3 0.821 4.816 3.960 0.058 0.000 0.289 316 G C -1.644 173.188 174.900 -0.113 0.000 1.341 316 G CA -0.773 44.243 45.100 -0.140 0.000 0.932 316 G HN 0.783 nan 8.290 nan 0.000 0.481 317 A N -0.398 122.367 122.820 -0.092 0.000 2.604 317 A HA 0.653 5.008 4.320 0.058 0.000 0.295 317 A C -1.408 176.142 177.584 -0.057 0.000 1.067 317 A CA -0.525 51.456 52.037 -0.092 0.000 0.683 317 A CB 1.327 20.287 19.000 -0.068 0.000 1.281 317 A HN 0.588 nan 8.150 nan 0.000 0.407 318 I N 1.486 122.023 120.570 -0.054 0.000 2.428 318 I HA 0.382 4.587 4.170 0.058 0.000 0.296 318 I C 0.676 176.928 176.117 0.225 0.000 0.985 318 I CA -0.092 61.259 61.300 0.085 0.000 1.260 318 I CB 0.783 38.782 38.000 -0.002 0.000 1.389 318 I HN 0.927 nan 8.210 nan 0.000 0.484 319 F N 5.639 125.681 119.950 0.154 0.000 3.090 319 F HA -0.267 4.295 4.527 0.058 0.000 0.282 319 F C 1.250 177.109 175.800 0.098 0.000 0.923 319 F CA 0.951 59.036 58.000 0.141 0.000 0.977 319 F CB -1.254 37.707 39.000 -0.064 0.000 0.954 319 F HN 0.882 nan 8.300 nan 0.000 0.695 320 G N -0.095 108.657 108.800 -0.079 0.000 2.203 320 G HA2 0.097 4.091 3.960 0.058 0.000 0.263 320 G HA3 0.097 4.091 3.960 0.058 0.000 0.263 320 G C 2.213 176.804 174.900 -0.516 0.000 1.012 320 G CA 1.148 46.064 45.100 -0.307 0.000 0.749 320 G HN 2.333 nan 8.290 nan 0.000 0.512 321 G N -2.144 106.498 108.800 -0.263 0.000 2.179 321 G HA2 -0.201 3.794 3.960 0.058 0.000 0.260 321 G HA3 -0.201 3.794 3.960 0.058 0.000 0.260 321 G C 0.328 175.115 174.900 -0.188 0.000 0.977 321 G CA 0.452 45.419 45.100 -0.222 0.000 0.641 321 G HN 1.178 nan 8.290 nan 0.000 0.533 322 F N 1.942 121.858 119.950 -0.056 0.000 2.467 322 F HA 0.413 4.974 4.527 0.058 0.000 0.362 322 F C 1.288 177.174 175.800 0.143 0.000 1.090 322 F CA -0.460 57.536 58.000 -0.007 0.000 1.202 322 F CB 0.813 39.707 39.000 -0.177 0.000 1.113 322 F HN -0.079 nan 8.300 nan 0.000 0.541 323 K N 2.542 123.125 120.400 0.305 0.000 2.419 323 K HA 0.016 4.371 4.320 0.058 0.000 0.282 323 K C 1.239 177.981 176.600 0.237 0.000 1.056 323 K CA 0.194 56.610 56.287 0.215 0.000 1.035 323 K CB 0.508 33.099 32.500 0.151 0.000 0.921 323 K HN 0.812 nan 8.250 nan 0.000 0.472 324 S N 3.508 119.330 115.700 0.204 0.000 2.348 324 S HA -0.238 4.267 4.470 0.058 0.000 0.221 324 S C 1.902 176.563 174.600 0.102 0.000 1.033 324 S CA 1.029 59.341 58.200 0.186 0.000 1.010 324 S CB -0.101 63.047 63.200 -0.087 0.000 0.891 324 S HN 0.635 nan 8.310 nan 0.000 0.442 325 K N 1.121 121.547 120.400 0.043 0.000 2.097 325 K HA -0.088 4.267 4.320 0.058 0.000 0.205 325 K C 1.408 178.033 176.600 0.043 0.000 1.050 325 K CA 1.537 57.840 56.287 0.026 0.000 0.938 325 K CB -0.186 32.318 32.500 0.006 0.000 0.718 325 K HN 0.331 nan 8.250 nan 0.000 0.442 326 D N -0.429 120.007 120.400 0.059 0.000 2.183 326 D HA -0.065 4.610 4.640 0.058 0.000 0.203 326 D C 1.612 177.944 176.300 0.054 0.000 0.969 326 D CA 1.073 55.108 54.000 0.057 0.000 0.842 326 D CB 0.120 40.962 40.800 0.069 0.000 0.957 326 D HN 0.123 nan 8.370 nan 0.000 0.484 327 S N -0.312 115.425 115.700 0.063 0.000 2.470 327 S HA 0.028 4.532 4.470 0.058 0.000 0.222 327 S C 2.205 176.764 174.600 -0.068 0.000 1.024 327 S CA -0.145 58.037 58.200 -0.031 0.000 0.931 327 S CB 0.354 63.467 63.200 -0.144 0.000 0.791 327 S HN 0.027 nan 8.310 nan 0.000 0.513 328 V N 3.178 123.112 119.914 0.033 0.000 2.358 328 V HA -0.055 4.100 4.120 0.058 0.000 0.246 328 V C -0.968 175.151 176.094 0.042 0.000 1.047 328 V CA 1.599 63.934 62.300 0.059 0.000 1.035 328 V CB -1.328 30.569 31.823 0.123 0.000 0.658 328 V HN 0.305 nan 8.190 nan 0.000 0.452 329 P HA -0.152 nan 4.420 nan 0.000 0.218 329 P C 1.459 178.780 177.300 0.035 0.000 1.148 329 P CA 1.433 64.554 63.100 0.035 0.000 0.822 329 P CB -0.026 31.690 31.700 0.027 0.000 0.784 330 K N -0.855 119.560 120.400 0.025 0.000 2.116 330 K HA 0.030 4.384 4.320 0.058 0.000 0.203 330 K C 2.042 178.678 176.600 0.060 0.000 1.052 330 K CA 0.857 57.163 56.287 0.032 0.000 0.952 330 K CB -0.559 31.957 32.500 0.026 0.000 0.729 330 K HN 0.140 nan 8.250 nan 0.000 0.446 331 L N 0.550 121.806 121.223 0.056 0.000 2.093 331 L HA -0.157 4.218 4.340 0.058 0.000 0.208 331 L C 2.307 179.343 176.870 0.277 0.000 1.085 331 L CA 0.702 55.653 54.840 0.186 0.000 0.755 331 L CB -0.304 41.781 42.059 0.043 0.000 0.904 331 L HN -0.007 nan 8.230 nan 0.000 0.435 332 V N -0.120 119.890 119.914 0.159 0.000 2.283 332 V HA -0.253 3.902 4.120 0.058 0.000 0.243 332 V C 2.701 178.845 176.094 0.083 0.000 1.039 332 V CA 1.795 64.183 62.300 0.147 0.000 1.016 332 V CB -0.498 31.384 31.823 0.097 0.000 0.650 332 V HN 0.464 nan 8.190 nan 0.000 0.449 333 A N -0.274 122.571 122.820 0.042 0.000 1.986 333 A HA -0.274 4.081 4.320 0.058 0.000 0.220 333 A C 1.868 179.418 177.584 -0.056 0.000 1.171 333 A CA 2.223 54.255 52.037 -0.007 0.000 0.640 333 A CB -0.580 18.420 19.000 0.000 0.000 0.811 333 A HN 0.603 nan 8.150 nan 0.000 0.451 334 D N -1.540 118.837 120.400 -0.039 0.000 2.234 334 D HA -0.034 4.641 4.640 0.058 0.000 0.205 334 D C 1.491 177.510 176.300 -0.468 0.000 0.962 334 D CA 0.700 54.621 54.000 -0.132 0.000 0.855 334 D CB -0.392 40.438 40.800 0.050 0.000 0.951 334 D HN 0.472 nan 8.370 nan 0.000 0.500 335 F N 1.586 121.103 119.950 -0.722 0.000 2.134 335 F HA -0.170 4.392 4.527 0.058 0.000 0.299 335 F C 2.046 177.544 175.800 -0.503 0.000 1.097 335 F CA 1.215 58.613 58.000 -1.003 0.000 1.264 335 F CB -0.269 38.398 39.000 -0.554 0.000 1.001 335 F HN -0.195 nan 8.300 nan 0.000 0.479 336 M N 0.535 119.821 119.600 -0.524 0.000 2.108 336 M HA -0.146 4.369 4.480 0.058 0.000 0.261 336 M C 2.151 178.210 176.300 -0.402 0.000 1.066 336 M CA 1.707 56.737 55.300 -0.451 0.000 1.107 336 M CB -1.783 30.698 32.600 -0.197 0.000 1.356 336 M HN 0.315 nan 8.290 nan 0.000 0.406 337 A N -0.059 122.568 122.820 -0.321 0.000 2.291 337 A HA 0.022 4.376 4.320 0.058 0.000 0.220 337 A C 0.792 178.211 177.584 -0.276 0.000 1.262 337 A CA 0.125 52.017 52.037 -0.242 0.000 0.867 337 A CB -0.511 18.396 19.000 -0.155 0.000 0.888 337 A HN 0.501 nan 8.150 nan 0.000 0.487 338 K N -0.928 119.225 120.400 -0.412 0.000 3.130 338 K HA -0.198 4.157 4.320 0.058 0.000 0.282 338 K C 0.482 176.929 176.600 -0.254 0.000 1.145 338 K CA 1.121 57.197 56.287 -0.353 0.000 0.831 338 K CB -1.357 31.008 32.500 -0.224 0.000 1.226 338 K HN 0.565 nan 8.250 nan 0.000 0.478 339 K N 0.116 120.343 120.400 -0.289 0.000 2.283 339 K HA -0.043 4.311 4.320 0.058 0.000 0.202 339 K C 1.000 177.623 176.600 0.037 0.000 1.048 339 K CA 1.165 57.396 56.287 -0.094 0.000 0.948 339 K CB -0.123 32.373 32.500 -0.007 0.000 0.742 339 K HN 0.404 nan 8.250 nan 0.000 0.458 340 F N -2.131 117.801 119.950 -0.030 0.000 2.654 340 F HA 0.608 5.170 4.527 0.059 0.000 0.308 340 F C -1.070 174.720 175.800 -0.016 0.000 1.108 340 F CA -1.972 56.006 58.000 -0.037 0.000 0.957 340 F CB 0.836 39.739 39.000 -0.161 0.000 1.309 340 F HN -0.235 nan 8.300 nan 0.000 0.446 341 A N 2.784 125.724 122.820 0.201 0.000 2.289 341 A HA 0.648 5.003 4.320 0.058 0.000 0.298 341 A C 0.146 177.810 177.584 0.134 0.000 1.208 341 A CA -0.599 51.537 52.037 0.165 0.000 0.845 341 A CB 0.518 19.581 19.000 0.106 0.000 1.125 341 A HN 1.013 nan 8.150 nan 0.000 0.517 342 L N 1.370 122.655 121.223 0.103 0.000 2.416 342 L HA 0.010 4.385 4.340 0.058 0.000 0.216 342 L C 1.357 178.206 176.870 -0.034 0.000 1.098 342 L CA 0.560 55.335 54.840 -0.108 0.000 0.840 342 L CB -0.145 41.678 42.059 -0.393 0.000 0.981 342 L HN 0.758 nan 8.230 nan 0.000 0.462 343 D N 0.404 120.820 120.400 0.028 0.000 2.182 343 D HA -0.145 4.530 4.640 0.058 0.000 0.201 343 D C -0.805 175.509 176.300 0.023 0.000 0.986 343 D CA 1.179 55.193 54.000 0.023 0.000 0.847 343 D CB -0.561 40.265 40.800 0.043 0.000 0.942 343 D HN 0.254 nan 8.370 nan 0.000 0.467 344 P HA -0.037 nan 4.420 nan 0.000 0.226 344 P C 0.915 178.240 177.300 0.042 0.000 1.153 344 P CA 0.757 63.880 63.100 0.040 0.000 0.777 344 P CB 0.127 31.860 31.700 0.054 0.000 0.794 345 L N -1.775 119.473 121.223 0.042 0.000 2.341 345 L HA 0.059 4.434 4.340 0.058 0.000 0.214 345 L C 1.012 177.902 176.870 0.034 0.000 1.115 345 L CA 0.322 55.191 54.840 0.048 0.000 0.820 345 L CB -0.494 41.601 42.059 0.060 0.000 0.944 345 L HN -0.102 nan 8.230 nan 0.000 0.452 346 I N 0.832 121.413 120.570 0.019 0.000 2.308 346 I HA 0.022 4.227 4.170 0.058 0.000 0.293 346 I C 1.206 177.329 176.117 0.010 0.000 1.078 346 I CA -0.002 61.307 61.300 0.015 0.000 1.292 346 I CB 1.126 39.124 38.000 -0.003 0.000 1.423 346 I HN 0.096 nan 8.210 nan 0.000 0.493 347 T N 0.353 114.933 114.554 0.043 0.000 3.001 347 T HA 0.215 4.600 4.350 0.058 0.000 0.251 347 T C 0.300 174.877 174.700 -0.205 0.000 1.040 347 T CA 0.150 62.240 62.100 -0.017 0.000 0.985 347 T CB -0.022 68.920 68.868 0.123 0.000 1.011 347 T HN 0.513 nan 8.240 nan 0.000 0.509 348 H N -0.225 118.827 119.070 -0.030 0.000 2.947 348 H HA 0.670 5.260 4.556 0.058 0.000 0.354 348 H C -1.545 173.759 175.328 -0.040 0.000 1.085 348 H CA -0.688 55.338 56.048 -0.036 0.000 1.253 348 H CB 2.122 31.857 29.762 -0.046 0.000 1.757 348 H HN 0.034 nan 8.280 nan 0.000 0.523 349 V N 4.936 124.873 119.914 0.039 0.000 2.487 349 V HA 0.476 4.631 4.120 0.058 0.000 0.298 349 V C -0.469 175.627 176.094 0.003 0.000 1.028 349 V CA -0.572 61.735 62.300 0.011 0.000 0.860 349 V CB 1.426 33.246 31.823 -0.004 0.000 0.991 349 V HN 0.528 nan 8.190 nan 0.000 0.427 350 L N 5.772 126.983 121.223 -0.021 0.000 2.350 350 L HA 0.643 5.018 4.340 0.058 0.000 0.260 350 L C -2.569 174.260 176.870 -0.068 0.000 1.015 350 L CA -2.091 52.726 54.840 -0.038 0.000 0.821 350 L CB 3.246 45.273 42.059 -0.053 0.000 1.370 350 L HN 0.379 nan 8.230 nan 0.000 0.416 351 P HA 0.002 nan 4.420 nan 0.000 0.275 351 P C 0.596 177.816 177.300 -0.133 0.000 1.228 351 P CA -0.239 62.810 63.100 -0.085 0.000 0.786 351 P CB 0.716 32.386 31.700 -0.049 0.000 0.927 352 F N 3.067 122.779 119.950 -0.397 0.000 2.111 352 F HA -0.270 4.292 4.527 0.058 0.000 0.300 352 F C 1.687 177.312 175.800 -0.292 0.000 1.088 352 F CA 2.072 59.771 58.000 -0.501 0.000 1.243 352 F CB -0.757 37.767 39.000 -0.793 0.000 0.996 352 F HN 0.289 nan 8.300 nan 0.000 0.483 353 E N 0.071 120.064 120.200 -0.345 0.000 2.267 353 E HA -0.173 4.212 4.350 0.058 0.000 0.197 353 E C 1.434 177.846 176.600 -0.314 0.000 0.998 353 E CA 1.204 57.397 56.400 -0.346 0.000 0.830 353 E CB -0.283 29.341 29.700 -0.126 0.000 0.751 353 E HN 0.359 nan 8.360 nan 0.000 0.491 354 K N 0.314 120.559 120.400 -0.257 0.000 2.577 354 K HA 0.214 4.569 4.320 0.058 0.000 0.210 354 K C 1.251 177.724 176.600 -0.211 0.000 1.048 354 K CA -0.186 55.989 56.287 -0.187 0.000 1.188 354 K CB 0.027 32.455 32.500 -0.119 0.000 0.910 354 K HN 0.140 nan 8.250 nan 0.000 0.483 355 I N 0.658 121.019 120.570 -0.350 0.000 2.151 355 I HA -0.400 3.804 4.170 0.058 0.000 0.243 355 I C 1.373 177.437 176.117 -0.089 0.000 1.080 355 I CA 1.554 62.645 61.300 -0.349 0.000 1.339 355 I CB 0.134 37.720 38.000 -0.691 0.000 1.039 355 I HN 0.395 nan 8.210 nan 0.000 0.409 356 N N 0.621 119.279 118.700 -0.069 0.000 2.309 356 N HA -0.241 4.534 4.740 0.058 0.000 0.182 356 N C 1.692 177.245 175.510 0.071 0.000 1.018 356 N CA 1.341 54.427 53.050 0.059 0.000 0.876 356 N CB -0.231 38.267 38.487 0.018 0.000 0.972 356 N HN 0.586 nan 8.380 nan 0.000 0.434 357 E N 0.437 120.634 120.200 -0.004 0.000 2.072 357 E HA -0.079 4.306 4.350 0.058 0.000 0.190 357 E C 1.954 178.531 176.600 -0.039 0.000 0.982 357 E CA 0.993 57.382 56.400 -0.019 0.000 0.803 357 E CB -0.197 29.476 29.700 -0.044 0.000 0.755 357 E HN 0.284 nan 8.360 nan 0.000 0.453 358 G N 0.042 108.803 108.800 -0.065 0.000 2.442 358 G HA2 -0.253 3.742 3.960 0.058 0.000 0.219 358 G HA3 -0.253 3.742 3.960 0.058 0.000 0.219 358 G C 1.221 176.008 174.900 -0.189 0.000 1.141 358 G CA 0.613 45.623 45.100 -0.150 0.000 0.763 358 G HN 0.244 nan 8.290 nan 0.000 0.554 359 F N 1.360 121.257 119.950 -0.089 0.000 2.206 359 F HA 0.044 4.606 4.527 0.057 0.000 0.298 359 F C 2.373 178.157 175.800 -0.028 0.000 1.090 359 F CA 1.310 59.295 58.000 -0.025 0.000 1.323 359 F CB 0.086 39.121 39.000 0.057 0.000 1.028 359 F HN 0.072 nan 8.300 nan 0.000 0.492 360 D N 0.084 120.557 120.400 0.121 0.000 2.183 360 D HA -0.096 4.579 4.640 0.058 0.000 0.203 360 D C 2.400 178.684 176.300 -0.028 0.000 0.969 360 D CA 0.912 54.941 54.000 0.049 0.000 0.842 360 D CB -0.452 40.365 40.800 0.028 0.000 0.957 360 D HN 0.257 nan 8.370 nan 0.000 0.484 361 L N 0.218 121.380 121.223 -0.101 0.000 2.046 361 L HA -0.163 4.212 4.340 0.058 0.000 0.208 361 L C 2.399 179.178 176.870 -0.152 0.000 1.077 361 L CA 0.527 55.256 54.840 -0.184 0.000 0.747 361 L CB -0.401 41.428 42.059 -0.383 0.000 0.896 361 L HN 0.050 nan 8.230 nan 0.000 0.432 362 L N 0.180 121.310 121.223 -0.154 0.000 1.970 362 L HA -0.207 4.168 4.340 0.058 0.000 0.212 362 L C 2.681 179.524 176.870 -0.044 0.000 1.071 362 L CA 1.797 56.565 54.840 -0.121 0.000 0.751 362 L CB -0.456 41.490 42.059 -0.188 0.000 0.889 362 L HN 0.092 nan 8.230 nan 0.000 0.432 363 R N -0.742 119.759 120.500 0.002 0.000 2.293 363 R HA -0.073 4.302 4.340 0.058 0.000 0.219 363 R C 2.028 178.337 176.300 0.014 0.000 1.091 363 R CA 1.098 57.219 56.100 0.034 0.000 1.004 363 R CB -0.494 29.848 30.300 0.070 0.000 0.865 363 R HN 0.646 nan 8.270 nan 0.000 0.469 364 S N -1.546 114.148 115.700 -0.009 0.000 2.524 364 S HA 0.187 4.692 4.470 0.058 0.000 0.215 364 S C 1.390 175.979 174.600 -0.017 0.000 0.986 364 S CA 0.235 58.428 58.200 -0.012 0.000 0.911 364 S CB 1.018 64.205 63.200 -0.021 0.000 0.805 364 S HN 0.425 nan 8.310 nan 0.000 0.501 365 G N 1.047 109.834 108.800 -0.022 0.000 2.175 365 G HA2 -0.248 3.747 3.960 0.058 0.000 0.244 365 G HA3 -0.248 3.747 3.960 0.058 0.000 0.244 365 G C 0.522 175.409 174.900 -0.022 0.000 0.982 365 G CA 0.381 45.469 45.100 -0.020 0.000 0.641 365 G HN 0.534 nan 8.290 nan 0.000 0.527 366 E N 0.106 120.284 120.200 -0.037 0.000 2.250 366 E HA 0.182 4.567 4.350 0.058 0.000 0.192 366 E C 1.528 178.137 176.600 0.015 0.000 0.986 366 E CA 0.843 57.233 56.400 -0.017 0.000 0.849 366 E CB 0.171 29.845 29.700 -0.043 0.000 0.797 366 E HN 0.667 nan 8.360 nan 0.000 0.482 367 S N -0.614 115.048 115.700 -0.063 0.000 2.704 367 S HA 0.369 4.873 4.470 0.058 0.000 0.305 367 S C 0.628 175.239 174.600 0.017 0.000 1.107 367 S CA -0.913 57.289 58.200 0.002 0.000 0.993 367 S CB 1.540 64.638 63.200 -0.170 0.000 1.110 367 S HN -0.112 nan 8.310 nan 0.000 0.534 368 I N -0.007 120.595 120.570 0.054 0.000 4.169 368 I HA 0.335 4.540 4.170 0.058 0.000 0.230 368 I C 0.648 176.771 176.117 0.010 0.000 1.009 368 I CA 0.405 61.725 61.300 0.033 0.000 1.554 368 I CB -0.606 37.424 38.000 0.050 0.000 1.437 368 I HN 0.505 nan 8.210 nan 0.000 0.458 369 R N 1.443 121.958 120.500 0.026 0.000 2.338 369 R HA 0.408 4.783 4.340 0.058 0.000 0.317 369 R C -0.912 175.399 176.300 0.018 0.000 0.968 369 R CA -0.263 55.838 56.100 0.002 0.000 0.849 369 R CB 1.192 31.498 30.300 0.010 0.000 1.128 369 R HN 0.225 nan 8.270 nan 0.000 0.448 370 T N 4.367 118.904 114.554 -0.029 0.000 2.771 370 T HA 0.409 4.793 4.350 0.058 0.000 0.291 370 T C 0.517 175.200 174.700 -0.028 0.000 0.954 370 T CA -0.391 61.699 62.100 -0.016 0.000 1.045 370 T CB 0.736 69.544 68.868 -0.101 0.000 0.917 370 T HN 0.190 nan 8.240 nan 0.000 0.484 371 I N 4.290 124.859 120.570 -0.003 0.000 2.359 371 I HA 0.372 4.577 4.170 0.058 0.000 0.294 371 I C -0.049 176.057 176.117 -0.018 0.000 0.987 371 I CA -0.813 60.488 61.300 0.002 0.000 1.225 371 I CB 1.243 39.249 38.000 0.010 0.000 1.366 371 I HN 0.483 nan 8.210 nan 0.000 0.466 372 L N 6.012 127.220 121.223 -0.025 0.000 2.287 372 L HA 0.414 4.788 4.340 0.058 0.000 0.287 372 L C 0.395 177.184 176.870 -0.135 0.000 1.022 372 L CA -0.516 54.264 54.840 -0.099 0.000 0.814 372 L CB 1.687 43.673 42.059 -0.122 0.000 1.217 372 L HN 0.640 nan 8.230 nan 0.000 0.420 373 T N -0.827 113.637 114.554 -0.150 0.000 2.907 373 T HA 0.648 5.033 4.350 0.058 0.000 0.284 373 T C -0.266 174.285 174.700 -0.249 0.000 1.004 373 T CA -0.529 61.509 62.100 -0.103 0.000 1.063 373 T CB 1.364 70.222 68.868 -0.015 0.000 0.992 373 T HN 0.083 nan 8.240 nan 0.000 0.483 374 F N 0.000 119.948 119.950 -0.003 0.000 2.286 374 F HA 0.000 4.562 4.527 0.058 0.000 0.279 374 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 374 F CB 0.000 38.917 39.000 -0.139 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574