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 1axe_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLWTPQCGKC 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 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 T N 0.194 114.727 114.554 -0.035 0.000 3.023 2 T HA 0.518 4.888 4.350 0.034 0.000 0.253 2 T C 0.777 175.438 174.700 -0.064 0.000 1.038 2 T CA 0.523 62.582 62.100 -0.069 0.000 0.962 2 T CB -0.010 68.785 68.868 -0.121 0.000 1.018 2 T HN 1.108 nan 8.240 nan 0.000 0.521 3 A N 1.242 124.038 122.820 -0.040 0.000 2.537 3 A HA 0.505 4.846 4.320 0.034 0.000 0.260 3 A C 1.749 179.311 177.584 -0.037 0.000 1.082 3 A CA 0.379 52.396 52.037 -0.034 0.000 0.765 3 A CB -1.255 17.732 19.000 -0.021 0.000 1.019 3 A HN 1.429 nan 8.150 nan 0.000 0.507 4 G N 1.842 110.617 108.800 -0.042 0.000 2.179 4 G HA2 -0.262 3.719 3.960 0.034 0.000 0.260 4 G HA3 -0.262 3.719 3.960 0.034 0.000 0.260 4 G C 0.199 175.074 174.900 -0.042 0.000 0.977 4 G CA 0.806 45.883 45.100 -0.039 0.000 0.641 4 G HN 1.408 nan 8.290 nan 0.000 0.533 5 K N -0.201 120.168 120.400 -0.053 0.000 2.238 5 K HA 0.800 5.141 4.320 0.034 0.000 0.239 5 K C -0.038 176.521 176.600 -0.068 0.000 0.987 5 K CA -1.022 55.234 56.287 -0.053 0.000 0.857 5 K CB 2.470 34.941 32.500 -0.048 0.000 1.154 5 K HN 0.093 nan 8.250 nan 0.000 0.439 6 V N 2.731 122.612 119.914 -0.055 0.000 2.637 6 V HA 0.134 4.275 4.120 0.034 0.000 0.296 6 V C 0.255 176.303 176.094 -0.077 0.000 1.046 6 V CA -0.145 62.121 62.300 -0.057 0.000 1.066 6 V CB 0.416 32.221 31.823 -0.029 0.000 0.968 6 V HN 0.604 nan 8.190 nan 0.000 0.483 7 I N 5.355 125.862 120.570 -0.105 0.000 2.377 7 I HA 0.402 4.593 4.170 0.034 0.000 0.293 7 I C 0.100 176.184 176.117 -0.055 0.000 0.987 7 I CA -0.614 60.597 61.300 -0.148 0.000 1.185 7 I CB 1.445 39.230 38.000 -0.358 0.000 1.341 7 I HN 0.533 nan 8.210 nan 0.000 0.455 8 K N 5.994 126.382 120.400 -0.020 0.000 2.185 8 K HA 0.638 4.979 4.320 0.034 0.000 0.269 8 K C -0.757 175.886 176.600 0.072 0.000 0.987 8 K CA -0.482 55.829 56.287 0.041 0.000 0.865 8 K CB 1.752 34.278 32.500 0.043 0.000 1.090 8 K HN 0.807 nan 8.250 nan 0.000 0.450 9 C N -0.312 119.064 119.300 0.125 0.000 3.276 9 C HA 0.511 4.991 4.460 0.034 0.000 0.370 9 C C -1.364 173.742 174.990 0.194 0.000 1.624 9 C CA -1.279 57.845 59.018 0.177 0.000 1.179 9 C CB 0.880 28.778 27.740 0.264 0.000 1.909 9 C HN 0.700 nan 8.230 nan 0.000 0.434 10 K N 0.900 121.443 120.400 0.238 0.000 2.110 10 K HA 0.793 5.134 4.320 0.034 0.000 0.263 10 K C -0.400 176.422 176.600 0.370 0.000 0.975 10 K CA 0.114 56.573 56.287 0.286 0.000 0.895 10 K CB 1.910 34.605 32.500 0.325 0.000 1.060 10 K HN 1.133 nan 8.250 nan 0.000 0.448 11 A N 0.826 123.860 122.820 0.357 0.000 2.594 11 A HA 0.663 5.003 4.320 0.034 0.000 0.295 11 A C -1.642 176.117 177.584 0.292 0.000 1.071 11 A CA -0.803 51.468 52.037 0.391 0.000 0.685 11 A CB 1.642 20.724 19.000 0.137 0.000 1.285 11 A HN 0.669 nan 8.150 nan 0.000 0.405 12 A N 1.031 124.046 122.820 0.325 0.000 2.269 12 A HA 0.607 4.947 4.320 0.034 0.000 0.302 12 A C -0.353 177.309 177.584 0.130 0.000 1.266 12 A CA -0.290 51.812 52.037 0.109 0.000 0.894 12 A CB -0.097 18.847 19.000 -0.093 0.000 1.147 12 A HN 1.301 nan 8.150 nan 0.000 0.537 13 V N 3.419 123.339 119.914 0.010 0.000 2.483 13 V HA 0.389 4.529 4.120 0.034 0.000 0.295 13 V C -0.312 175.631 176.094 -0.252 0.000 1.035 13 V CA -0.584 61.572 62.300 -0.239 0.000 0.896 13 V CB 1.466 32.912 31.823 -0.628 0.000 0.986 13 V HN 0.782 nan 8.190 nan 0.000 0.447 14 L N 3.826 124.882 121.223 -0.279 0.000 2.276 14 L HA 0.447 4.808 4.340 0.034 0.000 0.286 14 L C -0.037 176.658 176.870 -0.293 0.000 1.024 14 L CA 0.261 54.908 54.840 -0.322 0.000 0.826 14 L CB 0.968 42.827 42.059 -0.334 0.000 1.211 14 L HN 0.744 nan 8.230 nan 0.000 0.422 15 W N 2.165 123.407 121.300 -0.097 0.000 2.481 15 W HA 0.172 4.852 4.660 0.034 0.000 0.293 15 W C 0.557 177.039 176.519 -0.061 0.000 1.201 15 W CA 0.005 57.318 57.345 -0.054 0.000 1.328 15 W CB 0.383 29.815 29.460 -0.046 0.000 1.112 15 W HN 0.395 nan 8.180 nan 0.000 0.546 16 E N -0.474 119.793 120.200 0.111 0.000 2.392 16 E HA 0.219 4.589 4.350 0.034 0.000 0.269 16 E C -0.838 175.725 176.600 -0.062 0.000 0.924 16 E CA -0.862 55.557 56.400 0.032 0.000 0.784 16 E CB 1.966 31.682 29.700 0.027 0.000 1.292 16 E HN -0.128 nan 8.360 nan 0.000 0.447 17 E N 0.929 121.096 120.200 -0.055 0.000 2.409 17 E HA 0.042 4.413 4.350 0.034 0.000 0.257 17 E C -0.458 176.082 176.600 -0.100 0.000 1.150 17 E CA -0.036 56.313 56.400 -0.085 0.000 0.942 17 E CB 0.377 30.049 29.700 -0.046 0.000 0.979 17 E HN 0.389 nan 8.360 nan 0.000 0.447 18 K N -0.255 120.075 120.400 -0.118 0.000 2.971 18 K HA -0.215 4.125 4.320 0.034 0.000 0.265 18 K C -0.410 176.112 176.600 -0.130 0.000 1.052 18 K CA 0.895 57.118 56.287 -0.107 0.000 0.780 18 K CB -0.832 31.634 32.500 -0.058 0.000 1.214 18 K HN 0.240 nan 8.250 nan 0.000 0.478 19 K N 0.043 120.329 120.400 -0.190 0.000 2.267 19 K HA 0.445 4.785 4.320 0.034 0.000 0.246 19 K C -2.515 173.902 176.600 -0.305 0.000 0.954 19 K CA -2.379 53.799 56.287 -0.182 0.000 0.824 19 K CB 1.269 33.697 32.500 -0.120 0.000 1.167 19 K HN -0.265 nan 8.250 nan 0.000 0.431 20 P HA 0.100 nan 4.420 nan 0.000 0.270 20 P C -0.450 176.665 177.300 -0.308 0.000 1.223 20 P CA 0.007 62.975 63.100 -0.221 0.000 0.785 20 P CB 0.277 31.926 31.700 -0.086 0.000 0.923 21 F N -0.088 119.759 119.950 -0.171 0.000 2.418 21 F HA 0.237 4.784 4.527 0.033 0.000 0.341 21 F C 1.355 177.095 175.800 -0.101 0.000 1.120 21 F CA 0.498 58.396 58.000 -0.169 0.000 1.232 21 F CB 0.539 39.389 39.000 -0.250 0.000 1.175 21 F HN 0.079 nan 8.300 nan 0.000 0.569 22 S N 4.088 119.854 115.700 0.110 0.000 2.448 22 S HA 0.489 4.979 4.470 0.034 0.000 0.320 22 S C -0.576 174.071 174.600 0.078 0.000 1.071 22 S CA -0.793 57.479 58.200 0.120 0.000 1.113 22 S CB -0.171 63.198 63.200 0.281 0.000 0.972 22 S HN 0.348 nan 8.310 nan 0.000 0.465 23 I N 6.241 126.819 120.570 0.013 0.000 2.322 23 I HA 0.336 4.526 4.170 0.034 0.000 0.292 23 I C 0.609 176.759 176.117 0.054 0.000 1.060 23 I CA 0.132 61.412 61.300 -0.033 0.000 1.309 23 I CB -0.256 37.643 38.000 -0.169 0.000 1.415 23 I HN 0.787 nan 8.210 nan 0.000 0.492 24 E N 4.713 124.976 120.200 0.105 0.000 2.408 24 E HA 0.475 4.846 4.350 0.034 0.000 0.266 24 E C -1.190 175.496 176.600 0.144 0.000 1.025 24 E CA -0.979 55.499 56.400 0.129 0.000 0.881 24 E CB 1.610 31.412 29.700 0.170 0.000 1.660 24 E HN 0.424 nan 8.360 nan 0.000 0.458 25 E N 0.889 121.172 120.200 0.139 0.000 2.249 25 E HA 0.418 4.789 4.350 0.034 0.000 0.280 25 E C -0.735 175.948 176.600 0.138 0.000 1.016 25 E CA -0.802 55.680 56.400 0.136 0.000 0.830 25 E CB 1.590 31.358 29.700 0.113 0.000 1.081 25 E HN 0.453 nan 8.360 nan 0.000 0.395 26 V N 0.496 120.494 119.914 0.140 0.000 3.130 26 V HA 0.575 4.715 4.120 0.034 0.000 0.310 26 V C -0.950 175.231 176.094 0.144 0.000 1.158 26 V CA -0.966 61.423 62.300 0.147 0.000 1.029 26 V CB 1.904 33.819 31.823 0.153 0.000 1.057 26 V HN 0.719 nan 8.190 nan 0.000 0.436 27 E N 1.155 121.437 120.200 0.137 0.000 2.166 27 E HA 0.645 5.016 4.350 0.034 0.000 0.275 27 E C -1.379 175.282 176.600 0.102 0.000 0.941 27 E CA -0.803 55.652 56.400 0.093 0.000 0.784 27 E CB 2.404 32.142 29.700 0.063 0.000 1.115 27 E HN 0.596 nan 8.360 nan 0.000 0.399 28 V N 2.807 122.752 119.914 0.050 0.000 2.293 28 V HA 0.324 4.465 4.120 0.034 0.000 0.275 28 V C 0.294 176.343 176.094 -0.074 0.000 1.021 28 V CA -0.737 61.557 62.300 -0.010 0.000 0.815 28 V CB 0.893 32.746 31.823 0.051 0.000 1.025 28 V HN 0.813 nan 8.190 nan 0.000 0.448 29 A N 8.668 131.430 122.820 -0.097 0.000 2.507 29 A HA 0.498 4.839 4.320 0.034 0.000 0.235 29 A C -1.866 175.668 177.584 -0.084 0.000 1.070 29 A CA -0.656 51.334 52.037 -0.079 0.000 0.768 29 A CB -0.190 18.766 19.000 -0.073 0.000 1.011 29 A HN 0.617 nan 8.150 nan 0.000 0.502 30 P HA 0.206 nan 4.420 nan 0.000 0.272 30 P C -2.689 174.579 177.300 -0.053 0.000 1.240 30 P CA -1.218 61.845 63.100 -0.061 0.000 0.791 30 P CB -0.295 31.374 31.700 -0.052 0.000 0.978 31 P HA 0.168 nan 4.420 nan 0.000 0.276 31 P C -0.122 177.154 177.300 -0.039 0.000 1.230 31 P CA 0.217 63.296 63.100 -0.036 0.000 0.776 31 P CB 0.976 32.661 31.700 -0.024 0.000 0.888 32 K N 1.569 121.947 120.400 -0.036 0.000 2.488 32 K HA 0.522 4.862 4.320 0.034 0.000 0.255 32 K C 0.507 177.079 176.600 -0.047 0.000 1.036 32 K CA -0.790 55.475 56.287 -0.037 0.000 0.990 32 K CB 0.279 32.763 32.500 -0.026 0.000 1.304 32 K HN 0.493 nan 8.250 nan 0.000 0.505 33 A N 1.370 124.156 122.820 -0.057 0.000 2.565 33 A HA -0.031 4.309 4.320 0.034 0.000 0.237 33 A C -0.102 177.450 177.584 -0.054 0.000 1.053 33 A CA 0.375 52.332 52.037 -0.134 0.000 0.755 33 A CB -0.500 18.434 19.000 -0.111 0.000 0.980 33 A HN 0.898 nan 8.150 nan 0.000 0.506 34 H N -0.263 118.797 119.070 -0.018 0.000 2.899 34 H HA -0.131 4.445 4.556 0.034 0.000 0.282 34 H C -0.005 175.312 175.328 -0.020 0.000 1.198 34 H CA 1.619 57.656 56.048 -0.018 0.000 1.140 34 H CB -1.582 28.168 29.762 -0.020 0.000 1.317 34 H HN 0.901 nan 8.280 nan 0.000 0.375 35 E N -0.135 120.090 120.200 0.041 0.000 2.320 35 E HA 0.714 5.084 4.350 0.034 0.000 0.264 35 E C -0.239 176.368 176.600 0.011 0.000 0.923 35 E CA -1.074 55.340 56.400 0.024 0.000 0.796 35 E CB 2.978 32.679 29.700 0.002 0.000 1.262 35 E HN -0.037 nan 8.360 nan 0.000 0.428 36 V N 1.349 121.273 119.914 0.017 0.000 2.686 36 V HA 0.391 4.531 4.120 0.034 0.000 0.306 36 V C -0.578 175.533 176.094 0.029 0.000 1.065 36 V CA -0.831 61.481 62.300 0.019 0.000 0.894 36 V CB 1.915 33.753 31.823 0.024 0.000 1.004 36 V HN 0.550 nan 8.190 nan 0.000 0.424 37 R N 4.000 124.521 120.500 0.034 0.000 2.346 37 R HA 0.798 5.159 4.340 0.034 0.000 0.311 37 R C -1.284 175.071 176.300 0.092 0.000 0.983 37 R CA -0.346 55.793 56.100 0.065 0.000 0.880 37 R CB 1.011 31.342 30.300 0.051 0.000 1.100 37 R HN 0.733 nan 8.270 nan 0.000 0.453 38 I N 3.020 123.651 120.570 0.102 0.000 2.608 38 I HA 0.326 4.516 4.170 0.034 0.000 0.295 38 I C -0.590 175.485 176.117 -0.071 0.000 1.049 38 I CA -1.014 60.303 61.300 0.029 0.000 1.063 38 I CB 2.216 40.204 38.000 -0.019 0.000 1.248 38 I HN 0.491 nan 8.210 nan 0.000 0.424 39 K N 5.190 125.444 120.400 -0.244 0.000 2.248 39 K HA 0.466 4.806 4.320 0.034 0.000 0.281 39 K C -0.759 175.516 176.600 -0.542 0.000 1.054 39 K CA -0.677 55.194 56.287 -0.694 0.000 0.903 39 K CB 1.014 33.152 32.500 -0.603 0.000 1.077 39 K HN 0.452 nan 8.250 nan 0.000 0.474 40 M N 4.660 123.800 119.600 -0.767 0.000 2.185 40 M HA 0.083 4.583 4.480 0.034 0.000 0.357 40 M C 0.002 175.841 176.300 -0.768 0.000 1.260 40 M CA 0.070 54.861 55.300 -0.848 0.000 1.124 40 M CB 1.550 33.310 32.600 -1.399 0.000 1.600 40 M HN 0.591 nan 8.290 nan 0.000 0.467 41 V N 2.756 122.490 119.914 -0.300 0.000 2.788 41 V HA 0.522 4.662 4.120 0.034 0.000 0.241 41 V C 0.382 176.621 176.094 0.241 0.000 1.083 41 V CA 0.826 63.113 62.300 -0.021 0.000 1.103 41 V CB 0.078 31.882 31.823 -0.032 0.000 0.800 41 V HN 0.881 nan 8.190 nan 0.000 0.476 42 A N -1.064 121.872 122.820 0.193 0.000 2.549 42 A HA 0.750 5.090 4.320 0.034 0.000 0.297 42 A C -0.702 177.028 177.584 0.243 0.000 1.061 42 A CA -0.211 51.968 52.037 0.236 0.000 0.690 42 A CB 2.137 21.196 19.000 0.098 0.000 1.287 42 A HN 0.039 nan 8.150 nan 0.000 0.402 43 T N 0.339 115.044 114.554 0.251 0.000 3.032 43 T HA 0.621 4.991 4.350 0.034 0.000 0.312 43 T C 0.074 174.864 174.700 0.149 0.000 1.078 43 T CA 0.339 62.580 62.100 0.234 0.000 1.028 43 T CB 1.091 70.215 68.868 0.428 0.000 1.091 43 T HN 1.601 nan 8.240 nan 0.000 0.457 44 G N 2.933 111.783 108.800 0.084 0.000 2.451 44 G HA2 0.647 4.628 3.960 0.034 0.000 0.303 44 G HA3 0.647 4.628 3.960 0.034 0.000 0.303 44 G C -0.459 174.462 174.900 0.034 0.000 1.166 44 G CA -0.688 44.426 45.100 0.023 0.000 0.884 44 G HN 0.825 nan 8.290 nan 0.000 0.514 45 I N 1.129 121.659 120.570 -0.068 0.000 2.307 45 I HA 0.186 4.377 4.170 0.034 0.000 0.287 45 I C 0.354 176.380 176.117 -0.153 0.000 1.054 45 I CA -0.460 60.736 61.300 -0.172 0.000 1.218 45 I CB 0.905 38.578 38.000 -0.546 0.000 1.398 45 I HN 0.354 nan 8.210 nan 0.000 0.475 46 C N 5.899 125.160 119.300 -0.064 0.000 2.398 46 C HA 0.325 4.805 4.460 0.034 0.000 0.364 46 C C 2.072 177.059 174.990 -0.005 0.000 1.219 46 C CA -0.511 58.493 59.018 -0.023 0.000 2.312 46 C CB 1.202 28.948 27.740 0.009 0.000 2.428 46 C HN 0.947 nan 8.230 nan 0.000 0.564 47 R N 1.972 122.443 120.500 -0.047 0.000 2.193 47 R HA -0.032 4.328 4.340 0.034 0.000 0.229 47 R C 2.017 178.117 176.300 -0.333 0.000 1.110 47 R CA 2.205 58.212 56.100 -0.154 0.000 0.988 47 R CB -0.527 29.673 30.300 -0.167 0.000 0.871 47 R HN 0.812 nan 8.270 nan 0.000 0.458 48 S N 0.727 116.339 115.700 -0.146 0.000 2.419 48 S HA -0.091 4.399 4.470 0.034 0.000 0.233 48 S C 1.039 175.665 174.600 0.044 0.000 1.016 48 S CA 1.264 59.420 58.200 -0.074 0.000 0.974 48 S CB -0.204 62.975 63.200 -0.034 0.000 0.786 48 S HN 0.433 nan 8.310 nan 0.000 0.492 49 D N 1.150 121.643 120.400 0.154 0.000 2.178 49 D HA -0.089 4.572 4.640 0.034 0.000 0.202 49 D C 1.590 178.061 176.300 0.286 0.000 0.974 49 D CA 0.982 55.109 54.000 0.211 0.000 0.841 49 D CB -0.290 40.778 40.800 0.447 0.000 0.953 49 D HN 0.347 nan 8.370 nan 0.000 0.478 50 D N -0.351 120.246 120.400 0.328 0.000 2.224 50 D HA -0.139 4.522 4.640 0.034 0.000 0.205 50 D C 1.811 178.194 176.300 0.139 0.000 0.965 50 D CA 0.843 55.008 54.000 0.274 0.000 0.852 50 D CB 0.099 41.064 40.800 0.276 0.000 0.947 50 D HN 0.105 nan 8.370 nan 0.000 0.494 51 H N -0.415 118.722 119.070 0.113 0.000 2.387 51 H HA -0.047 4.532 4.556 0.038 0.000 0.299 51 H C 2.278 177.621 175.328 0.025 0.000 1.090 51 H CA 0.971 57.057 56.048 0.063 0.000 1.332 51 H CB -0.531 29.268 29.762 0.061 0.000 1.386 51 H HN 0.094 nan 8.280 nan 0.000 0.516 52 V N 0.272 120.252 119.914 0.109 0.000 2.287 52 V HA -0.216 3.924 4.120 0.034 0.000 0.248 52 V C 2.726 178.798 176.094 -0.036 0.000 1.053 52 V CA 1.510 63.806 62.300 -0.006 0.000 1.027 52 V CB -0.705 30.997 31.823 -0.201 0.000 0.646 52 V HN 0.201 nan 8.190 nan 0.000 0.447 53 V N 1.043 120.922 119.914 -0.057 0.000 2.332 53 V HA -0.227 3.914 4.120 0.034 0.000 0.248 53 V C 2.559 178.612 176.094 -0.069 0.000 1.055 53 V CA 2.354 64.571 62.300 -0.139 0.000 1.038 53 V CB -0.849 30.844 31.823 -0.216 0.000 0.651 53 V HN 0.766 nan 8.190 nan 0.000 0.450 54 S N -0.283 115.422 115.700 0.008 0.000 2.489 54 S HA 0.201 4.692 4.470 0.034 0.000 0.228 54 S C 1.686 176.297 174.600 0.018 0.000 0.995 54 S CA 0.794 59.009 58.200 0.024 0.000 0.934 54 S CB 0.383 63.630 63.200 0.079 0.000 0.771 54 S HN 1.232 nan 8.310 nan 0.000 0.522 55 G N 0.251 109.064 108.800 0.020 0.000 2.141 55 G HA2 -0.271 3.709 3.960 0.034 0.000 0.242 55 G HA3 -0.271 3.709 3.960 0.034 0.000 0.242 55 G C 0.659 175.569 174.900 0.016 0.000 0.982 55 G CA 0.503 45.611 45.100 0.013 0.000 0.662 55 G HN 0.472 nan 8.290 nan 0.000 0.527 56 T N -0.608 113.963 114.554 0.028 0.000 2.812 56 T HA 0.132 4.502 4.350 0.034 0.000 0.264 56 T C 0.935 175.614 174.700 -0.035 0.000 1.042 56 T CA 1.504 63.582 62.100 -0.037 0.000 1.140 56 T CB 0.057 68.852 68.868 -0.123 0.000 0.870 56 T HN 0.573 nan 8.240 nan 0.000 0.445 57 L N 2.259 123.511 121.223 0.048 0.000 2.294 57 L HA 0.518 4.878 4.340 0.034 0.000 0.283 57 L C -0.872 176.049 176.870 0.085 0.000 1.015 57 L CA -0.654 54.231 54.840 0.076 0.000 0.831 57 L CB 1.227 43.385 42.059 0.164 0.000 1.217 57 L HN -0.174 nan 8.230 nan 0.000 0.420 58 V N 4.719 124.669 119.914 0.058 0.000 2.455 58 V HA 0.470 4.610 4.120 0.034 0.000 0.273 58 V C 0.437 176.573 176.094 0.069 0.000 1.045 58 V CA 0.055 62.384 62.300 0.049 0.000 0.976 58 V CB 0.884 32.721 31.823 0.024 0.000 0.993 58 V HN 0.891 nan 8.190 nan 0.000 0.475 59 T N 6.450 121.047 114.554 0.073 0.000 2.916 59 T HA 0.513 4.884 4.350 0.034 0.000 0.305 59 T C -2.895 171.803 174.700 -0.003 0.000 1.119 59 T CA -1.461 60.687 62.100 0.080 0.000 1.008 59 T CB 2.073 71.096 68.868 0.258 0.000 1.129 59 T HN 0.418 nan 8.240 nan 0.000 0.480 60 P HA 0.285 nan 4.420 nan 0.000 0.264 60 P C -1.115 176.112 177.300 -0.121 0.000 1.193 60 P CA -0.334 62.607 63.100 -0.265 0.000 0.763 60 P CB 0.274 31.527 31.700 -0.745 0.000 0.810 61 L N 6.287 127.540 121.223 0.050 0.000 2.334 61 L HA 0.557 4.917 4.340 0.034 0.000 0.272 61 L C -1.923 175.107 176.870 0.267 0.000 1.020 61 L CA -1.975 52.950 54.840 0.141 0.000 0.812 61 L CB 0.608 42.707 42.059 0.067 0.000 1.264 61 L HN 0.338 nan 8.230 nan 0.000 0.439 62 P HA 0.242 nan 4.420 nan 0.000 0.275 62 P C -1.102 176.215 177.300 0.027 0.000 1.228 62 P CA -0.114 63.004 63.100 0.030 0.000 0.786 62 P CB 1.888 33.519 31.700 -0.116 0.000 0.927 63 V N 3.128 122.994 119.914 -0.080 0.000 3.159 63 V HA 0.470 4.610 4.120 0.034 0.000 0.308 63 V C -0.972 175.040 176.094 -0.136 0.000 1.190 63 V CA -1.177 61.106 62.300 -0.028 0.000 1.037 63 V CB 2.358 34.225 31.823 0.075 0.000 1.060 63 V HN 0.371 nan 8.190 nan 0.000 0.437 64 I N 4.613 125.086 120.570 -0.161 0.000 2.347 64 I HA 0.572 4.762 4.170 0.034 0.000 0.283 64 I C 0.778 176.845 176.117 -0.084 0.000 1.058 64 I CA -0.158 61.026 61.300 -0.194 0.000 1.202 64 I CB 1.206 38.879 38.000 -0.546 0.000 1.386 64 I HN 0.855 nan 8.210 nan 0.000 0.475 65 A N 4.765 127.544 122.820 -0.069 0.000 2.311 65 A HA 0.789 5.129 4.320 0.034 0.000 0.272 65 A C 0.674 177.937 177.584 -0.535 0.000 1.438 65 A CA 0.375 52.208 52.037 -0.340 0.000 0.819 65 A CB -0.236 18.537 19.000 -0.378 0.000 1.336 65 A HN 0.995 nan 8.150 nan 0.000 0.528 66 G N -2.095 106.199 108.800 -0.844 0.000 3.209 66 G HA2 0.268 4.248 3.960 0.034 0.000 0.686 66 G HA3 0.268 4.248 3.960 0.034 0.000 0.686 66 G C -0.282 174.555 174.900 -0.105 0.000 1.065 66 G CA 0.435 44.884 45.100 -1.085 0.000 0.812 66 G HN 2.265 nan 8.290 nan 0.000 0.573 67 H N 0.031 119.005 119.070 -0.160 0.000 3.854 67 H HA 0.261 4.838 4.556 0.035 0.000 0.264 67 H C 0.224 175.591 175.328 0.066 0.000 1.170 67 H CA 0.504 56.552 56.048 0.001 0.000 1.167 67 H CB 0.611 30.341 29.762 -0.053 0.000 1.558 67 H HN 0.639 nan 8.280 nan 0.000 0.751 68 E N 1.683 121.639 120.200 -0.406 0.000 2.070 68 E HA 0.620 4.990 4.350 0.034 0.000 0.261 68 E C -1.004 175.578 176.600 -0.030 0.000 0.926 68 E CA -0.459 55.836 56.400 -0.175 0.000 0.760 68 E CB 0.576 30.113 29.700 -0.272 0.000 1.133 68 E HN 0.498 nan 8.360 nan 0.000 0.420 69 A N 2.779 125.617 122.820 0.031 0.000 2.515 69 A HA 0.916 5.257 4.320 0.034 0.000 0.299 69 A C -1.623 175.978 177.584 0.028 0.000 1.179 69 A CA -0.208 51.855 52.037 0.044 0.000 0.656 69 A CB 1.417 20.452 19.000 0.058 0.000 1.306 69 A HN 0.623 nan 8.150 nan 0.000 0.459 70 A N -1.306 121.519 122.820 0.009 0.000 2.574 70 A HA 0.949 5.290 4.320 0.034 0.000 0.297 70 A C -0.151 177.401 177.584 -0.055 0.000 1.062 70 A CA 0.176 52.205 52.037 -0.013 0.000 0.686 70 A CB 1.291 20.286 19.000 -0.008 0.000 1.285 70 A HN 2.602 nan 8.150 nan 0.000 0.403 71 G N -0.388 108.371 108.800 -0.068 0.000 2.561 71 G HA2 0.591 4.572 3.960 0.034 0.000 0.310 71 G HA3 0.591 4.572 3.960 0.034 0.000 0.310 71 G C -1.712 173.140 174.900 -0.080 0.000 1.292 71 G CA -0.512 44.519 45.100 -0.115 0.000 0.811 71 G HN 0.805 nan 8.290 nan 0.000 0.482 72 I N 0.558 121.071 120.570 -0.096 0.000 2.509 72 I HA 0.349 4.540 4.170 0.034 0.000 0.293 72 I C 0.001 176.097 176.117 -0.035 0.000 1.020 72 I CA -1.073 60.195 61.300 -0.054 0.000 1.088 72 I CB 2.276 40.248 38.000 -0.047 0.000 1.267 72 I HN 0.152 nan 8.210 nan 0.000 0.430 73 V N 5.981 125.889 119.914 -0.009 0.000 2.493 73 V HA -0.036 4.104 4.120 0.034 0.000 0.292 73 V C 1.246 177.358 176.094 0.031 0.000 1.016 73 V CA 0.416 62.723 62.300 0.011 0.000 1.097 73 V CB 0.705 32.535 31.823 0.012 0.000 0.947 73 V HN 0.852 nan 8.190 nan 0.000 0.479 74 E N 3.618 123.857 120.200 0.065 0.000 2.057 74 E HA 0.009 4.379 4.350 0.034 0.000 0.190 74 E C 0.698 177.328 176.600 0.051 0.000 0.969 74 E CA 1.123 57.581 56.400 0.097 0.000 0.812 74 E CB 0.730 30.564 29.700 0.223 0.000 0.777 74 E HN 0.812 nan 8.360 nan 0.000 0.455 75 S N 0.099 115.822 115.700 0.038 0.000 2.579 75 S HA 0.609 5.099 4.470 0.034 0.000 0.272 75 S C -0.224 174.379 174.600 0.005 0.000 1.141 75 S CA -0.975 57.232 58.200 0.012 0.000 0.843 75 S CB 1.418 64.615 63.200 -0.004 0.000 1.122 75 S HN 0.285 nan 8.310 nan 0.000 0.468 76 I N -0.814 119.752 120.570 -0.007 0.000 2.646 76 I HA 0.931 5.121 4.170 0.034 0.000 0.299 76 I C 0.391 176.489 176.117 -0.032 0.000 1.036 76 I CA -1.042 60.250 61.300 -0.014 0.000 1.074 76 I CB 1.540 39.532 38.000 -0.013 0.000 1.258 76 I HN 0.828 nan 8.210 nan 0.000 0.430 77 G N 3.090 111.863 108.800 -0.045 0.000 2.543 77 G HA2 0.341 4.322 3.960 0.034 0.000 0.290 77 G HA3 0.341 4.322 3.960 0.034 0.000 0.290 77 G C -0.588 174.243 174.900 -0.114 0.000 1.310 77 G CA -0.733 44.325 45.100 -0.071 0.000 1.025 77 G HN 0.799 nan 8.290 nan 0.000 0.502 78 E N -0.619 119.493 120.200 -0.146 0.000 2.376 78 E HA 0.358 4.729 4.350 0.034 0.000 0.266 78 E C 1.092 177.476 176.600 -0.360 0.000 1.009 78 E CA 0.970 57.259 56.400 -0.185 0.000 0.902 78 E CB 0.701 30.312 29.700 -0.147 0.000 0.972 78 E HN 0.922 nan 8.360 nan 0.000 0.439 79 G N 1.915 110.553 108.800 -0.270 0.000 2.199 79 G HA2 -0.287 3.693 3.960 0.034 0.000 0.254 79 G HA3 -0.287 3.693 3.960 0.034 0.000 0.254 79 G C 0.372 175.187 174.900 -0.142 0.000 0.982 79 G CA 0.041 44.960 45.100 -0.302 0.000 0.632 79 G HN 0.440 nan 8.290 nan 0.000 0.529 80 V N 1.782 121.628 119.914 -0.113 0.000 2.572 80 V HA 0.469 4.609 4.120 0.034 0.000 0.291 80 V C 1.604 177.709 176.094 0.017 0.000 1.039 80 V CA 1.532 63.835 62.300 0.006 0.000 1.055 80 V CB 1.266 33.086 31.823 -0.006 0.000 0.969 80 V HN 0.830 nan 8.190 nan 0.000 0.482 81 T N -1.344 113.236 114.554 0.043 0.000 2.980 81 T HA -0.050 4.320 4.350 0.034 0.000 0.252 81 T C 1.491 176.206 174.700 0.025 0.000 0.962 81 T CA 0.549 62.668 62.100 0.030 0.000 0.932 81 T CB 0.029 68.920 68.868 0.038 0.000 1.188 81 T HN 0.679 nan 8.240 nan 0.000 0.500 82 T N 1.403 115.975 114.554 0.030 0.000 3.085 82 T HA 0.353 4.723 4.350 0.034 0.000 0.263 82 T C 0.656 175.368 174.700 0.019 0.000 1.127 82 T CA 0.519 62.633 62.100 0.023 0.000 1.103 82 T CB -0.649 68.233 68.868 0.023 0.000 0.921 82 T HN 0.768 nan 8.240 nan 0.000 0.510 83 V N -2.590 117.335 119.914 0.018 0.000 3.147 83 V HA 0.820 4.961 4.120 0.034 0.000 0.306 83 V C -1.288 174.812 176.094 0.010 0.000 1.209 83 V CA -1.723 60.585 62.300 0.013 0.000 1.023 83 V CB 2.232 34.063 31.823 0.014 0.000 1.059 83 V HN 0.220 nan 8.190 nan 0.000 0.435 84 R N 1.074 121.579 120.500 0.008 0.000 2.774 84 R HA 0.627 4.987 4.340 0.034 0.000 0.272 84 R C -3.055 173.249 176.300 0.007 0.000 1.000 84 R CA -2.041 54.062 56.100 0.006 0.000 0.906 84 R CB 2.534 32.836 30.300 0.005 0.000 1.227 84 R HN 0.503 nan 8.270 nan 0.000 0.468 85 P HA -0.021 nan 4.420 nan 0.000 0.264 85 P C 0.493 177.798 177.300 0.009 0.000 1.183 85 P CA 1.236 64.342 63.100 0.010 0.000 0.763 85 P CB 0.530 32.236 31.700 0.010 0.000 0.807 86 G N 1.733 110.539 108.800 0.009 0.000 2.213 86 G HA2 -0.181 3.800 3.960 0.034 0.000 0.236 86 G HA3 -0.181 3.800 3.960 0.034 0.000 0.236 86 G C -0.028 174.873 174.900 0.003 0.000 0.991 86 G CA -0.329 44.774 45.100 0.006 0.000 0.629 86 G HN 0.496 nan 8.290 nan 0.000 0.517 87 D N 1.303 121.705 120.400 0.003 0.000 2.341 87 D HA 0.442 5.102 4.640 0.034 0.000 0.245 87 D C 0.679 176.978 176.300 -0.002 0.000 1.106 87 D CA 0.208 54.210 54.000 0.002 0.000 0.905 87 D CB 0.795 41.599 40.800 0.005 0.000 1.202 87 D HN 0.316 nan 8.370 nan 0.000 0.426 88 K N 0.576 120.975 120.400 -0.001 0.000 2.174 88 K HA 0.492 4.833 4.320 0.034 0.000 0.275 88 K C -0.264 176.335 176.600 -0.001 0.000 1.015 88 K CA -0.687 55.596 56.287 -0.005 0.000 0.933 88 K CB 1.347 33.846 32.500 -0.002 0.000 1.025 88 K HN 0.280 nan 8.250 nan 0.000 0.463 89 V N -0.356 119.555 119.914 -0.005 0.000 3.216 89 V HA 0.588 4.729 4.120 0.034 0.000 0.302 89 V C -0.928 175.169 176.094 0.004 0.000 1.286 89 V CA -1.141 61.160 62.300 0.003 0.000 1.048 89 V CB 1.786 33.611 31.823 0.003 0.000 1.081 89 V HN 0.626 nan 8.190 nan 0.000 0.442 90 I N 2.022 122.601 120.570 0.016 0.000 2.436 90 I HA 0.527 4.718 4.170 0.034 0.000 0.289 90 I C -2.729 173.404 176.117 0.026 0.000 1.010 90 I CA -2.093 59.223 61.300 0.027 0.000 1.098 90 I CB 2.780 40.808 38.000 0.046 0.000 1.266 90 I HN 0.462 nan 8.210 nan 0.000 0.434 91 P HA 0.237 nan 4.420 nan 0.000 0.276 91 P C -0.958 176.360 177.300 0.030 0.000 1.230 91 P CA -0.155 62.970 63.100 0.041 0.000 0.776 91 P CB 0.535 32.276 31.700 0.069 0.000 0.888 92 L N 4.387 125.593 121.223 -0.028 0.000 2.264 92 L HA 0.305 4.665 4.340 0.034 0.000 0.287 92 L C 1.484 178.270 176.870 -0.139 0.000 1.039 92 L CA -0.589 54.146 54.840 -0.175 0.000 0.829 92 L CB 0.512 42.448 42.059 -0.206 0.000 1.211 92 L HN 0.621 nan 8.230 nan 0.000 0.427 93 W N 1.818 123.018 121.300 -0.167 0.000 2.699 93 W HA 0.027 4.706 4.660 0.032 0.000 0.249 93 W C -0.369 176.062 176.519 -0.147 0.000 1.280 93 W CA -0.147 57.118 57.345 -0.132 0.000 1.345 93 W CB -0.670 28.744 29.460 -0.078 0.000 1.128 93 W HN 0.338 nan 8.180 nan 0.000 0.642 94 T N 3.208 117.357 114.554 -0.675 0.000 2.842 94 T HA 0.318 4.689 4.350 0.034 0.000 0.308 94 T C -2.406 172.099 174.700 -0.325 0.000 1.041 94 T CA -1.196 60.593 62.100 -0.518 0.000 0.964 94 T CB 2.188 70.570 68.868 -0.810 0.000 0.972 94 T HN -0.355 nan 8.240 nan 0.000 0.460 95 P HA 0.231 nan 4.420 nan 0.000 0.274 95 P C -0.494 176.749 177.300 -0.095 0.000 1.260 95 P CA -0.483 62.544 63.100 -0.123 0.000 0.793 95 P CB 0.541 32.183 31.700 -0.097 0.000 1.048 96 Q N 0.141 119.902 119.800 -0.064 0.000 3.429 96 Q HA 0.193 4.553 4.340 0.034 0.000 0.237 96 Q C 0.484 176.462 176.000 -0.035 0.000 0.932 96 Q CA -0.309 55.472 55.803 -0.036 0.000 0.731 96 Q CB -0.427 28.305 28.738 -0.010 0.000 1.383 96 Q HN 0.643 nan 8.270 nan 0.000 0.446 97 C N 0.110 119.382 119.300 -0.047 0.000 2.419 97 C HA 0.250 4.730 4.460 0.034 0.000 0.283 97 C C 1.809 176.775 174.990 -0.039 0.000 1.373 97 C CA 0.900 59.887 59.018 -0.051 0.000 1.781 97 C CB -1.170 26.532 27.740 -0.063 0.000 1.886 97 C HN 1.026 nan 8.230 nan 0.000 0.520 98 G N 0.757 109.542 108.800 -0.025 0.000 2.220 98 G HA2 -0.357 3.623 3.960 0.034 0.000 0.269 98 G HA3 -0.357 3.623 3.960 0.034 0.000 0.269 98 G C 0.937 175.827 174.900 -0.016 0.000 0.977 98 G CA 1.075 46.167 45.100 -0.014 0.000 0.634 98 G HN 0.668 nan 8.290 nan 0.000 0.539 99 K N -0.502 119.882 120.400 -0.026 0.000 2.365 99 K HA 0.285 4.625 4.320 0.034 0.000 0.195 99 K C 1.966 178.552 176.600 -0.023 0.000 1.079 99 K CA 0.499 56.770 56.287 -0.026 0.000 0.979 99 K CB 0.240 32.717 32.500 -0.037 0.000 0.929 99 K HN 0.712 nan 8.250 nan 0.000 0.523 100 C N 0.443 119.726 119.300 -0.029 0.000 2.633 100 C HA 0.287 4.767 4.460 0.034 0.000 0.345 100 C C 1.939 176.922 174.990 -0.013 0.000 1.384 100 C CA -0.831 58.169 59.018 -0.030 0.000 2.418 100 C CB 1.049 28.759 27.740 -0.050 0.000 2.425 100 C HN 0.506 nan 8.230 nan 0.000 0.705 101 R N 0.265 120.755 120.500 -0.016 0.000 2.096 101 R HA -0.108 4.252 4.340 0.034 0.000 0.240 101 R C 1.785 178.095 176.300 0.018 0.000 1.139 101 R CA 2.588 58.687 56.100 -0.001 0.000 0.952 101 R CB -0.517 29.771 30.300 -0.020 0.000 0.854 101 R HN 0.785 nan 8.270 nan 0.000 0.436 102 V N 0.054 119.966 119.914 -0.003 0.000 2.379 102 V HA -0.267 3.873 4.120 0.034 0.000 0.245 102 V C 2.555 178.687 176.094 0.063 0.000 1.044 102 V CA 1.649 63.961 62.300 0.020 0.000 1.036 102 V CB -0.432 31.388 31.823 -0.006 0.000 0.664 102 V HN 0.536 nan 8.190 nan 0.000 0.453 103 C N 0.075 119.395 119.300 0.033 0.000 2.422 103 C HA -0.116 4.365 4.460 0.034 0.000 0.279 103 C C 2.524 177.544 174.990 0.051 0.000 1.305 103 C CA 0.793 59.833 59.018 0.037 0.000 1.757 103 C CB -1.030 26.716 27.740 0.009 0.000 1.962 103 C HN 0.531 nan 8.230 nan 0.000 0.499 104 K N -0.495 119.937 120.400 0.053 0.000 2.459 104 K HA -0.008 4.332 4.320 0.034 0.000 0.193 104 K C 0.743 177.392 176.600 0.081 0.000 1.030 104 K CA 0.168 56.485 56.287 0.050 0.000 1.026 104 K CB -0.109 32.411 32.500 0.034 0.000 0.809 104 K HN 0.652 nan 8.250 nan 0.000 0.504 105 H N 2.437 121.512 119.070 0.007 0.000 2.580 105 H HA 0.072 4.649 4.556 0.035 0.000 0.322 105 H C -1.782 173.555 175.328 0.015 0.000 1.082 105 H CA -1.813 54.241 56.048 0.010 0.000 1.383 105 H CB 1.632 31.401 29.762 0.011 0.000 1.450 105 H HN -0.125 nan 8.280 nan 0.000 0.505 106 P HA -0.133 nan 4.420 nan 0.000 0.223 106 P C 0.641 177.894 177.300 -0.078 0.000 1.144 106 P CA 1.113 64.101 63.100 -0.186 0.000 0.783 106 P CB 0.604 32.166 31.700 -0.229 0.000 0.771 107 E N -0.444 119.762 120.200 0.009 0.000 2.290 107 E HA 0.118 4.488 4.350 0.034 0.000 0.199 107 E C 1.402 178.122 176.600 0.201 0.000 0.912 107 E CA 0.175 56.665 56.400 0.150 0.000 0.924 107 E CB -0.147 29.673 29.700 0.200 0.000 0.901 107 E HN 0.152 nan 8.360 nan 0.000 0.487 108 G N 2.314 111.312 108.800 0.330 0.000 2.544 108 G HA2 0.055 4.036 3.960 0.034 0.000 0.242 108 G HA3 0.055 4.036 3.960 0.034 0.000 0.242 108 G C 0.549 175.527 174.900 0.130 0.000 1.247 108 G CA -0.054 45.141 45.100 0.158 0.000 0.840 108 G HN 0.205 nan 8.290 nan 0.000 0.578 109 N N 0.027 118.802 118.700 0.125 0.000 2.129 109 N HA -0.007 4.753 4.740 0.034 0.000 0.222 109 N C 0.029 175.644 175.510 0.176 0.000 1.303 109 N CA -0.419 52.712 53.050 0.134 0.000 0.897 109 N CB 0.313 38.883 38.487 0.139 0.000 1.093 109 N HN 0.298 nan 8.380 nan 0.000 0.501 110 F N 3.607 123.550 119.950 -0.011 0.000 2.662 110 F HA 0.263 4.811 4.527 0.035 0.000 0.343 110 F C 0.457 176.234 175.800 -0.037 0.000 1.302 110 F CA -1.582 56.400 58.000 -0.031 0.000 1.142 110 F CB -0.931 38.058 39.000 -0.020 0.000 1.524 110 F HN 0.084 nan 8.300 nan 0.000 0.668 111 C N 6.471 125.721 119.300 -0.084 0.000 2.611 111 C HA 0.016 4.497 4.460 0.034 0.000 0.416 111 C C 2.138 176.920 174.990 -0.348 0.000 1.366 111 C CA -0.434 58.480 59.018 -0.174 0.000 1.761 111 C CB -0.809 26.859 27.740 -0.121 0.000 2.619 111 C HN 0.898 nan 8.230 nan 0.000 0.606 112 L N 4.472 125.538 121.223 -0.261 0.000 2.261 112 L HA -0.109 4.251 4.340 0.034 0.000 0.216 112 L C 2.241 178.971 176.870 -0.234 0.000 1.114 112 L CA 1.278 55.959 54.840 -0.265 0.000 0.777 112 L CB -0.470 41.492 42.059 -0.161 0.000 0.910 112 L HN 0.714 nan 8.230 nan 0.000 0.440 113 K N 0.827 121.113 120.400 -0.191 0.000 2.487 113 K HA 0.015 4.355 4.320 0.034 0.000 0.192 113 K C 0.295 176.802 176.600 -0.156 0.000 1.027 113 K CA -0.073 56.127 56.287 -0.146 0.000 1.054 113 K CB -0.754 31.680 32.500 -0.110 0.000 0.824 113 K HN 0.537 nan 8.250 nan 0.000 0.510 114 N N 0.678 119.238 118.700 -0.232 0.000 2.416 114 N HA -0.082 4.679 4.740 0.034 0.000 0.246 114 N C 0.068 175.506 175.510 -0.121 0.000 1.260 114 N CA 0.007 52.946 53.050 -0.185 0.000 0.897 114 N CB 0.622 38.930 38.487 -0.298 0.000 1.110 114 N HN -0.207 nan 8.380 nan 0.000 0.439 115 D N 0.134 120.504 120.400 -0.051 0.000 2.424 115 D HA 0.091 4.752 4.640 0.034 0.000 0.220 115 D C 0.699 176.993 176.300 -0.010 0.000 1.150 115 D CA -0.275 53.702 54.000 -0.039 0.000 0.831 115 D CB 0.029 40.803 40.800 -0.043 0.000 0.981 115 D HN 0.561 nan 8.370 nan 0.000 0.500 116 L N -0.234 121.030 121.223 0.069 0.000 2.202 116 L HA 0.076 4.436 4.340 0.034 0.000 0.205 116 L C 1.995 178.955 176.870 0.150 0.000 1.083 116 L CA 1.407 56.327 54.840 0.133 0.000 0.790 116 L CB -0.474 41.767 42.059 0.303 0.000 0.942 116 L HN 0.025 nan 8.230 nan 0.000 0.452 117 S N -0.675 115.131 115.700 0.176 0.000 2.345 117 S HA 0.010 4.501 4.470 0.034 0.000 0.219 117 S C 1.094 175.726 174.600 0.053 0.000 1.031 117 S CA 0.788 59.069 58.200 0.135 0.000 0.984 117 S CB -0.292 62.986 63.200 0.130 0.000 0.874 117 S HN 0.270 nan 8.310 nan 0.000 0.451 118 M N 2.383 121.993 119.600 0.016 0.000 2.386 118 M HA 0.393 4.893 4.480 0.034 0.000 0.245 118 M C -3.126 173.172 176.300 -0.004 0.000 0.982 118 M CA -1.972 53.329 55.300 0.003 0.000 0.860 118 M CB 0.816 33.409 32.600 -0.011 0.000 1.371 118 M HN -0.031 nan 8.290 nan 0.000 0.425 119 P HA 0.125 nan 4.420 nan 0.000 0.261 119 P C 0.413 177.703 177.300 -0.016 0.000 1.203 119 P CA 0.315 63.412 63.100 -0.005 0.000 0.767 119 P CB 0.567 32.273 31.700 0.010 0.000 0.785 120 R N 2.742 123.236 120.500 -0.009 0.000 2.146 120 R HA 0.189 4.549 4.340 0.034 0.000 0.206 120 R C 1.181 177.485 176.300 0.007 0.000 1.049 120 R CA 0.581 56.681 56.100 -0.001 0.000 1.029 120 R CB -0.095 30.216 30.300 0.018 0.000 0.949 120 R HN 0.705 nan 8.270 nan 0.000 0.471 121 G N 2.151 110.983 108.800 0.055 0.000 2.248 121 G HA2 -0.261 3.719 3.960 0.034 0.000 0.263 121 G HA3 -0.261 3.719 3.960 0.034 0.000 0.263 121 G C 0.086 175.188 174.900 0.338 0.000 1.082 121 G CA 0.573 45.775 45.100 0.170 0.000 0.863 121 G HN 0.492 nan 8.290 nan 0.000 0.495 122 T N -3.934 110.718 114.554 0.163 0.000 2.654 122 T HA 0.809 5.179 4.350 0.034 0.000 0.289 122 T C 0.558 175.141 174.700 -0.195 0.000 1.062 122 T CA -0.990 61.130 62.100 0.033 0.000 1.041 122 T CB 1.599 70.500 68.868 0.055 0.000 1.417 122 T HN 0.163 nan 8.240 nan 0.000 0.510 123 M N 0.983 120.392 119.600 -0.317 0.000 2.114 123 M HA 0.337 4.837 4.480 0.034 0.000 0.280 123 M C 1.603 177.826 176.300 -0.129 0.000 1.209 123 M CA -0.467 54.664 55.300 -0.280 0.000 1.044 123 M CB 0.310 32.745 32.600 -0.275 0.000 1.404 123 M HN 0.701 nan 8.290 nan 0.000 0.499 124 Q N 1.018 120.761 119.800 -0.096 0.000 2.291 124 Q HA -0.145 4.216 4.340 0.034 0.000 0.206 124 Q C 0.666 176.635 176.000 -0.052 0.000 0.976 124 Q CA 1.287 57.051 55.803 -0.065 0.000 0.875 124 Q CB -0.371 28.334 28.738 -0.055 0.000 0.927 124 Q HN 0.672 nan 8.270 nan 0.000 0.450 125 D N -1.848 118.519 120.400 -0.054 0.000 2.358 125 D HA 0.118 4.779 4.640 0.034 0.000 0.224 125 D C 1.035 177.317 176.300 -0.029 0.000 1.123 125 D CA 0.466 54.445 54.000 -0.036 0.000 0.833 125 D CB -0.038 40.746 40.800 -0.027 0.000 0.946 125 D HN 0.192 nan 8.370 nan 0.000 0.505 126 G N 0.250 109.031 108.800 -0.032 0.000 2.184 126 G HA2 -0.289 3.692 3.960 0.034 0.000 0.264 126 G HA3 -0.289 3.692 3.960 0.034 0.000 0.264 126 G C 0.513 175.415 174.900 0.003 0.000 0.975 126 G CA 0.844 45.939 45.100 -0.008 0.000 0.642 126 G HN 0.836 nan 8.290 nan 0.000 0.536 127 T N -2.073 112.468 114.554 -0.022 0.000 2.952 127 T HA 0.752 5.122 4.350 0.034 0.000 0.286 127 T C 0.098 174.787 174.700 -0.018 0.000 1.024 127 T CA 0.371 62.468 62.100 -0.006 0.000 1.029 127 T CB 2.215 71.077 68.868 -0.009 0.000 1.094 127 T HN 0.956 nan 8.240 nan 0.000 0.515 128 S N -0.551 115.184 115.700 0.059 0.000 2.651 128 S HA 0.510 5.001 4.470 0.034 0.000 0.291 128 S C 0.467 175.146 174.600 0.132 0.000 1.141 128 S CA -0.949 57.372 58.200 0.203 0.000 1.027 128 S CB 0.764 64.103 63.200 0.230 0.000 1.043 128 S HN 0.676 nan 8.310 nan 0.000 0.530 129 R N 1.246 121.834 120.500 0.146 0.000 2.535 129 R HA 0.247 4.608 4.340 0.034 0.000 0.323 129 R C -1.241 174.790 176.300 -0.449 0.000 0.979 129 R CA 0.108 56.069 56.100 -0.232 0.000 1.120 129 R CB -0.086 29.997 30.300 -0.363 0.000 1.306 129 R HN 0.495 nan 8.270 nan 0.000 0.540 130 F N 0.317 120.284 119.950 0.028 0.000 2.495 130 F HA 0.439 4.986 4.527 0.034 0.000 0.327 130 F C 0.330 176.125 175.800 -0.010 0.000 1.103 130 F CA -0.624 57.355 58.000 -0.035 0.000 0.949 130 F CB 2.128 41.049 39.000 -0.132 0.000 1.142 130 F HN -0.323 nan 8.300 nan 0.000 0.457 131 T N 1.705 116.380 114.554 0.202 0.000 2.928 131 T HA 0.439 4.810 4.350 0.034 0.000 0.296 131 T C -1.565 173.222 174.700 0.146 0.000 1.000 131 T CA -0.616 61.567 62.100 0.138 0.000 0.989 131 T CB 1.399 70.326 68.868 0.098 0.000 1.005 131 T HN 0.758 nan 8.240 nan 0.000 0.442 132 C N 4.672 124.070 119.300 0.163 0.000 2.446 132 C HA 0.621 5.102 4.460 0.034 0.000 0.329 132 C C 0.660 175.821 174.990 0.285 0.000 1.166 132 C CA -0.438 58.710 59.018 0.216 0.000 1.341 132 C CB -0.560 27.303 27.740 0.205 0.000 1.970 132 C HN 1.098 nan 8.230 nan 0.000 0.452 133 R N 4.081 124.702 120.500 0.201 0.000 3.656 133 R HA -0.178 4.182 4.340 0.034 0.000 0.297 133 R C 1.196 177.561 176.300 0.108 0.000 1.166 133 R CA 1.060 57.243 56.100 0.138 0.000 0.799 133 R CB -1.996 28.376 30.300 0.119 0.000 1.285 133 R HN 1.975 nan 8.270 nan 0.000 0.477 134 G N -0.312 108.552 108.800 0.106 0.000 2.304 134 G HA2 -0.400 3.580 3.960 0.034 0.000 0.252 134 G HA3 -0.400 3.580 3.960 0.034 0.000 0.252 134 G C 0.140 175.095 174.900 0.093 0.000 1.014 134 G CA 0.892 46.040 45.100 0.081 0.000 0.619 134 G HN 0.375 nan 8.290 nan 0.000 0.525 135 K N 1.611 122.091 120.400 0.133 0.000 2.249 135 K HA 0.500 4.840 4.320 0.034 0.000 0.280 135 K C -2.604 174.073 176.600 0.128 0.000 1.033 135 K CA -1.803 54.570 56.287 0.143 0.000 0.946 135 K CB 1.145 33.778 32.500 0.221 0.000 1.005 135 K HN 0.070 nan 8.250 nan 0.000 0.469 136 P HA 0.113 nan 4.420 nan 0.000 0.275 136 P C -0.719 176.573 177.300 -0.013 0.000 1.227 136 P CA -0.058 63.065 63.100 0.039 0.000 0.781 136 P CB 0.575 32.277 31.700 0.003 0.000 0.906 137 I N 2.323 122.894 120.570 0.002 0.000 2.530 137 I HA 0.315 4.505 4.170 0.034 0.000 0.297 137 I C 0.632 176.738 176.117 -0.019 0.000 1.011 137 I CA -0.785 60.470 61.300 -0.074 0.000 1.107 137 I CB 1.068 39.003 38.000 -0.108 0.000 1.285 137 I HN 0.438 nan 8.210 nan 0.000 0.436 138 H N 3.775 122.908 119.070 0.105 0.000 2.615 138 H HA 0.281 4.858 4.556 0.035 0.000 0.363 138 H C 0.065 175.526 175.328 0.221 0.000 1.148 138 H CA 0.055 56.226 56.048 0.205 0.000 1.401 138 H CB 0.754 30.608 29.762 0.154 0.000 1.461 138 H HN 0.413 nan 8.280 nan 0.000 0.588 139 H N 0.906 120.218 119.070 0.403 0.000 2.509 139 H HA 0.152 4.728 4.556 0.033 0.000 0.359 139 H C -0.889 174.637 175.328 0.330 0.000 1.253 139 H CA -0.278 55.996 56.048 0.377 0.000 1.373 139 H CB 1.346 31.311 29.762 0.339 0.000 1.555 139 H HN 0.391 nan 8.280 nan 0.000 0.586 140 F N 1.462 121.546 119.950 0.223 0.000 2.539 140 F HA 0.191 4.737 4.527 0.032 0.000 0.328 140 F C 0.025 175.894 175.800 0.114 0.000 1.148 140 F CA -0.716 57.350 58.000 0.110 0.000 0.940 140 F CB 0.304 39.320 39.000 0.026 0.000 1.194 140 F HN 0.566 nan 8.300 nan 0.000 0.438 141 L N 5.945 126.901 121.223 -0.444 0.000 3.976 141 L HA -0.294 4.067 4.340 0.034 0.000 0.418 141 L C 1.195 178.044 176.870 -0.035 0.000 1.177 141 L CA 0.960 55.604 54.840 -0.327 0.000 0.968 141 L CB -1.881 39.861 42.059 -0.528 0.000 1.933 141 L HN 1.243 nan 8.230 nan 0.000 0.976 142 G N -0.919 107.915 108.800 0.057 0.000 2.168 142 G HA2 -0.389 3.591 3.960 0.034 0.000 0.257 142 G HA3 -0.389 3.591 3.960 0.034 0.000 0.257 142 G C 0.693 175.696 174.900 0.173 0.000 0.997 142 G CA 1.421 46.587 45.100 0.110 0.000 0.708 142 G HN 0.688 nan 8.290 nan 0.000 0.520 143 T N -4.641 110.039 114.554 0.210 0.000 3.174 143 T HA 0.428 4.798 4.350 0.034 0.000 0.252 143 T C 1.263 176.107 174.700 0.241 0.000 0.984 143 T CA 1.118 63.346 62.100 0.213 0.000 1.113 143 T CB 0.100 69.090 68.868 0.203 0.000 1.088 143 T HN 1.301 nan 8.240 nan 0.000 0.442 144 S N 2.287 118.133 115.700 0.244 0.000 3.356 144 S HA -0.146 4.345 4.470 0.034 0.000 0.376 144 S C 0.992 175.635 174.600 0.071 0.000 0.924 144 S CA 0.764 59.046 58.200 0.136 0.000 1.316 144 S CB -1.777 61.478 63.200 0.091 0.000 0.922 144 S HN 1.044 nan 8.310 nan 0.000 0.553 145 T N -2.501 112.064 114.554 0.019 0.000 3.129 145 T HA 0.194 4.564 4.350 0.034 0.000 0.251 145 T C 0.528 175.354 174.700 0.209 0.000 1.117 145 T CA 0.004 62.130 62.100 0.043 0.000 1.034 145 T CB -0.186 68.703 68.868 0.034 0.000 0.968 145 T HN 0.349 nan 8.240 nan 0.000 0.526 146 F N 2.990 123.005 119.950 0.109 0.000 2.859 146 F HA 0.612 5.159 4.527 0.034 0.000 0.315 146 F C 0.869 176.785 175.800 0.193 0.000 1.207 146 F CA -1.449 56.681 58.000 0.218 0.000 1.370 146 F CB -1.275 37.799 39.000 0.122 0.000 1.314 146 F HN 0.207 nan 8.300 nan 0.000 0.555 147 S N -0.793 115.006 115.700 0.165 0.000 2.541 147 S HA 0.302 4.792 4.470 0.034 0.000 0.271 147 S C 0.671 175.128 174.600 -0.239 0.000 1.133 147 S CA -0.523 57.697 58.200 0.033 0.000 0.876 147 S CB 1.508 64.727 63.200 0.030 0.000 1.105 147 S HN 0.337 nan 8.310 nan 0.000 0.470 148 Q N 0.882 120.584 119.800 -0.163 0.000 2.226 148 Q HA 0.020 4.381 4.340 0.034 0.000 0.204 148 Q C -0.639 175.057 176.000 -0.506 0.000 0.975 148 Q CA 1.346 56.929 55.803 -0.367 0.000 0.866 148 Q CB 0.075 28.811 28.738 -0.004 0.000 0.915 148 Q HN 0.665 nan 8.270 nan 0.000 0.440 149 Y N -1.782 118.449 120.300 -0.114 0.000 2.553 149 Y HA 0.446 5.016 4.550 0.034 0.000 0.347 149 Y C -0.223 175.719 175.900 0.070 0.000 1.019 149 Y CA -0.721 57.348 58.100 -0.052 0.000 1.032 149 Y CB 2.652 41.110 38.460 -0.004 0.000 1.284 149 Y HN -0.334 nan 8.280 nan 0.000 0.466 150 T N 1.064 115.759 114.554 0.235 0.000 2.853 150 T HA 0.691 5.061 4.350 0.034 0.000 0.311 150 T C -2.115 172.680 174.700 0.158 0.000 1.307 150 T CA -0.531 61.739 62.100 0.284 0.000 1.019 150 T CB 1.108 70.136 68.868 0.266 0.000 1.264 150 T HN 0.352 nan 8.240 nan 0.000 0.497 151 V N 3.745 123.724 119.914 0.107 0.000 2.495 151 V HA 0.823 4.963 4.120 0.034 0.000 0.298 151 V C 0.014 176.174 176.094 0.110 0.000 1.031 151 V CA -0.609 61.727 62.300 0.059 0.000 0.871 151 V CB 1.352 33.159 31.823 -0.027 0.000 0.988 151 V HN 0.867 nan 8.190 nan 0.000 0.432 152 V N 0.349 120.307 119.914 0.073 0.000 3.040 152 V HA 0.679 4.819 4.120 0.034 0.000 0.312 152 V C -0.553 175.560 176.094 0.031 0.000 1.115 152 V CA -0.851 61.488 62.300 0.066 0.000 0.998 152 V CB 2.224 34.089 31.823 0.069 0.000 1.042 152 V HN 0.750 nan 8.190 nan 0.000 0.433 153 D N 1.485 121.894 120.400 0.015 0.000 2.344 153 D HA 0.124 4.784 4.640 0.034 0.000 0.244 153 D C 0.832 177.143 176.300 0.019 0.000 1.134 153 D CA 0.234 54.241 54.000 0.012 0.000 0.930 153 D CB 2.094 42.888 40.800 -0.010 0.000 1.175 153 D HN 0.933 nan 8.370 nan 0.000 0.437 154 E N 0.956 121.177 120.200 0.036 0.000 2.118 154 E HA -0.198 4.172 4.350 0.034 0.000 0.195 154 E C 2.000 178.605 176.600 0.008 0.000 0.992 154 E CA 0.972 57.392 56.400 0.035 0.000 0.804 154 E CB -0.077 29.666 29.700 0.071 0.000 0.741 154 E HN 0.598 nan 8.360 nan 0.000 0.458 155 I N -1.921 118.643 120.570 -0.011 0.000 3.083 155 I HA -0.029 4.162 4.170 0.034 0.000 0.273 155 I C 0.922 177.019 176.117 -0.035 0.000 1.297 155 I CA 0.801 62.084 61.300 -0.029 0.000 1.452 155 I CB 0.275 38.247 38.000 -0.047 0.000 1.078 155 I HN -0.116 nan 8.210 nan 0.000 0.484 156 S N 0.613 116.299 115.700 -0.023 0.000 2.588 156 S HA 0.436 4.926 4.470 0.034 0.000 0.245 156 S C -0.105 174.489 174.600 -0.011 0.000 1.021 156 S CA -0.317 57.866 58.200 -0.027 0.000 1.006 156 S CB 0.633 63.827 63.200 -0.010 0.000 0.830 156 S HN 0.291 nan 8.310 nan 0.000 0.468 157 V N 1.341 121.251 119.914 -0.006 0.000 2.777 157 V HA 0.831 4.971 4.120 0.034 0.000 0.306 157 V C -1.675 174.422 176.094 0.005 0.000 1.112 157 V CA -0.594 61.709 62.300 0.004 0.000 0.917 157 V CB 1.791 33.623 31.823 0.015 0.000 1.018 157 V HN 0.277 nan 8.190 nan 0.000 0.426 158 A N 5.830 128.655 122.820 0.009 0.000 2.330 158 A HA 0.702 5.042 4.320 0.034 0.000 0.313 158 A C -0.535 177.059 177.584 0.018 0.000 1.124 158 A CA -0.732 51.315 52.037 0.016 0.000 0.774 158 A CB 1.285 20.298 19.000 0.022 0.000 1.198 158 A HN 0.859 nan 8.150 nan 0.000 0.465 159 K N 3.190 123.600 120.400 0.017 0.000 2.322 159 K HA 0.461 4.801 4.320 0.034 0.000 0.283 159 K C -0.279 176.332 176.600 0.018 0.000 1.042 159 K CA -0.105 56.191 56.287 0.015 0.000 0.958 159 K CB 0.191 32.700 32.500 0.014 0.000 0.984 159 K HN 0.718 nan 8.250 nan 0.000 0.473 160 I N -0.753 119.827 120.570 0.017 0.000 3.133 160 I HA 0.354 4.545 4.170 0.034 0.000 0.311 160 I C -0.042 176.086 176.117 0.018 0.000 1.072 160 I CA -1.151 60.161 61.300 0.021 0.000 1.015 160 I CB 1.234 39.248 38.000 0.023 0.000 1.233 160 I HN 0.504 nan 8.210 nan 0.000 0.473 161 D N 1.651 122.064 120.400 0.021 0.000 2.531 161 D HA -0.009 4.652 4.640 0.034 0.000 0.239 161 D C 1.149 177.457 176.300 0.013 0.000 1.144 161 D CA 0.628 54.638 54.000 0.017 0.000 0.869 161 D CB 1.569 42.381 40.800 0.019 0.000 1.160 161 D HN 0.749 nan 8.370 nan 0.000 0.484 162 A N 3.733 126.558 122.820 0.009 0.000 2.131 162 A HA -0.091 4.250 4.320 0.034 0.000 0.220 162 A C 1.731 179.319 177.584 0.006 0.000 1.158 162 A CA 1.768 53.808 52.037 0.006 0.000 0.665 162 A CB 0.007 19.009 19.000 0.004 0.000 0.795 162 A HN 0.594 nan 8.150 nan 0.000 0.460 163 A N -0.686 122.138 122.820 0.008 0.000 2.387 163 A HA 0.466 4.806 4.320 0.034 0.000 0.234 163 A C 0.826 178.423 177.584 0.020 0.000 1.253 163 A CA 0.043 52.085 52.037 0.008 0.000 0.894 163 A CB -0.157 18.843 19.000 -0.001 0.000 0.963 163 A HN 0.244 nan 8.150 nan 0.000 0.508 164 S N 3.030 118.747 115.700 0.029 0.000 2.533 164 S HA 0.293 4.783 4.470 0.034 0.000 0.282 164 S C -2.460 172.166 174.600 0.042 0.000 1.304 164 S CA -0.425 57.805 58.200 0.050 0.000 1.063 164 S CB 0.384 63.606 63.200 0.038 0.000 0.881 164 S HN 0.383 nan 8.310 nan 0.000 0.493 165 P HA 0.195 nan 4.420 nan 0.000 0.266 165 P C 0.583 177.885 177.300 0.004 0.000 1.586 165 P CA -0.287 62.841 63.100 0.045 0.000 1.088 165 P CB 0.215 31.968 31.700 0.088 0.000 1.584 166 L N 2.367 123.588 121.223 -0.002 0.000 2.197 166 L HA -0.216 4.144 4.340 0.034 0.000 0.215 166 L C 2.381 179.241 176.870 -0.017 0.000 1.095 166 L CA 1.580 56.412 54.840 -0.014 0.000 0.764 166 L CB -0.874 41.181 42.059 -0.007 0.000 0.897 166 L HN 0.355 nan 8.230 nan 0.000 0.436 167 E N 0.800 120.996 120.200 -0.007 0.000 2.478 167 E HA -0.170 4.200 4.350 0.034 0.000 0.198 167 E C 1.349 177.928 176.600 -0.035 0.000 1.046 167 E CA 0.899 57.296 56.400 -0.004 0.000 0.870 167 E CB 0.078 29.783 29.700 0.008 0.000 0.818 167 E HN 0.565 nan 8.360 nan 0.000 0.527 168 K N 0.413 120.765 120.400 -0.081 0.000 2.362 168 K HA 0.071 4.411 4.320 0.034 0.000 0.203 168 K C 2.109 178.528 176.600 -0.301 0.000 1.198 168 K CA 0.818 57.002 56.287 -0.170 0.000 0.908 168 K CB 0.358 32.753 32.500 -0.175 0.000 1.236 168 K HN 0.069 nan 8.250 nan 0.000 0.487 169 V N 0.850 120.560 119.914 -0.339 0.000 3.383 169 V HA -0.156 3.984 4.120 0.034 0.000 0.272 169 V C 2.246 178.258 176.094 -0.135 0.000 1.181 169 V CA 1.124 63.223 62.300 -0.335 0.000 1.171 169 V CB -1.731 29.940 31.823 -0.253 0.000 0.800 169 V HN 0.457 nan 8.190 nan 0.000 0.515 170 C N -0.563 118.687 119.300 -0.084 0.000 2.432 170 C HA 0.046 4.526 4.460 0.034 0.000 0.280 170 C C 2.347 177.344 174.990 0.012 0.000 1.353 170 C CA 0.446 59.456 59.018 -0.014 0.000 1.766 170 C CB -1.747 25.996 27.740 0.005 0.000 1.924 170 C HN 0.551 nan 8.230 nan 0.000 0.509 171 L N 0.673 121.886 121.223 -0.016 0.000 2.353 171 L HA -0.014 4.346 4.340 0.034 0.000 0.220 171 L C 2.637 179.583 176.870 0.127 0.000 1.133 171 L CA 1.139 56.003 54.840 0.040 0.000 0.798 171 L CB -0.480 41.586 42.059 0.010 0.000 0.922 171 L HN 0.351 nan 8.230 nan 0.000 0.445 172 I N -0.235 120.388 120.570 0.088 0.000 2.830 172 I HA -0.127 4.063 4.170 0.034 0.000 0.263 172 I C 2.370 178.663 176.117 0.293 0.000 1.230 172 I CA 0.903 62.310 61.300 0.178 0.000 1.480 172 I CB -0.469 37.583 38.000 0.086 0.000 1.095 172 I HN 0.254 nan 8.210 nan 0.000 0.455 173 G N -0.769 108.184 108.800 0.255 0.000 2.598 173 G HA2 -0.159 3.822 3.960 0.034 0.000 0.215 173 G HA3 -0.159 3.822 3.960 0.034 0.000 0.215 173 G C 1.112 176.348 174.900 0.560 0.000 1.131 173 G CA 0.887 46.180 45.100 0.321 0.000 0.785 173 G HN 0.502 nan 8.290 nan 0.000 0.539 174 C N -2.788 116.849 119.300 0.561 0.000 3.291 174 C HA 0.410 4.890 4.460 0.034 0.000 0.230 174 C C 2.866 178.130 174.990 0.457 0.000 2.506 174 C CA 1.492 60.935 59.018 0.709 0.000 1.173 174 C CB -0.545 27.441 27.740 0.411 0.000 1.387 174 C HN 0.364 nan 8.230 nan 0.000 0.680 175 G N 0.693 109.651 108.800 0.263 0.000 2.529 175 G HA2 -0.263 3.717 3.960 0.034 0.000 0.219 175 G HA3 -0.263 3.717 3.960 0.034 0.000 0.219 175 G C 1.324 176.323 174.900 0.166 0.000 1.177 175 G CA 1.756 46.968 45.100 0.188 0.000 0.773 175 G HN 0.634 nan 8.290 nan 0.000 0.573 176 F N 1.929 121.904 119.950 0.041 0.000 2.060 176 F HA -0.013 4.535 4.527 0.035 0.000 0.295 176 F C 2.991 178.765 175.800 -0.043 0.000 1.120 176 F CA 1.872 59.844 58.000 -0.046 0.000 1.205 176 F CB -0.478 38.428 39.000 -0.158 0.000 0.986 176 F HN 0.156 nan 8.300 nan 0.000 0.470 177 S N -0.224 115.407 115.700 -0.116 0.000 2.383 177 S HA -0.219 4.272 4.470 0.034 0.000 0.229 177 S C 1.958 176.446 174.600 -0.187 0.000 1.030 177 S CA 1.806 59.841 58.200 -0.276 0.000 1.002 177 S CB -0.796 62.148 63.200 -0.427 0.000 0.829 177 S HN 0.507 nan 8.310 nan 0.000 0.467 178 T N 1.478 115.986 114.554 -0.076 0.000 2.643 178 T HA -0.053 4.318 4.350 0.034 0.000 0.264 178 T C 2.099 176.773 174.700 -0.043 0.000 1.045 178 T CA 1.466 63.583 62.100 0.028 0.000 1.155 178 T CB -0.933 68.082 68.868 0.245 0.000 0.863 178 T HN 0.549 nan 8.240 nan 0.000 0.420 179 G N -0.452 108.303 108.800 -0.075 0.000 2.418 179 G HA2 -0.219 3.761 3.960 0.034 0.000 0.217 179 G HA3 -0.219 3.761 3.960 0.034 0.000 0.217 179 G C 1.416 176.183 174.900 -0.222 0.000 1.158 179 G CA 0.677 45.702 45.100 -0.125 0.000 0.771 179 G HN 0.485 nan 8.290 nan 0.000 0.545 180 Y N 1.765 121.758 120.300 -0.512 0.000 2.089 180 Y HA -0.036 4.535 4.550 0.034 0.000 0.282 180 Y C 2.866 178.584 175.900 -0.303 0.000 1.139 180 Y CA 1.765 59.534 58.100 -0.553 0.000 1.123 180 Y CB -0.622 37.158 38.460 -1.134 0.000 0.980 180 Y HN 0.130 nan 8.280 nan 0.000 0.493 181 G N -1.573 107.164 108.800 -0.105 0.000 2.470 181 G HA2 -0.212 3.768 3.960 0.034 0.000 0.220 181 G HA3 -0.212 3.768 3.960 0.034 0.000 0.220 181 G C 1.807 176.467 174.900 -0.400 0.000 1.121 181 G CA 1.028 45.872 45.100 -0.427 0.000 0.766 181 G HN 0.437 nan 8.290 nan 0.000 0.553 182 S N 0.680 116.237 115.700 -0.237 0.000 2.382 182 S HA 0.036 4.526 4.470 0.034 0.000 0.228 182 S C 2.728 177.326 174.600 -0.003 0.000 1.027 182 S CA 1.139 59.290 58.200 -0.082 0.000 0.991 182 S CB -0.198 63.015 63.200 0.022 0.000 0.823 182 S HN 0.585 nan 8.310 nan 0.000 0.469 183 A N 1.171 123.876 122.820 -0.193 0.000 1.843 183 A HA 0.026 4.366 4.320 0.034 0.000 0.213 183 A C 2.408 179.847 177.584 -0.241 0.000 1.202 183 A CA 1.480 53.390 52.037 -0.211 0.000 0.607 183 A CB -0.911 17.821 19.000 -0.446 0.000 0.847 183 A HN 0.514 nan 8.150 nan 0.000 0.445 184 V N -2.040 117.657 119.914 -0.361 0.000 2.788 184 V HA 0.051 4.191 4.120 0.034 0.000 0.251 184 V C 1.981 177.932 176.094 -0.239 0.000 1.068 184 V CA 2.389 64.499 62.300 -0.317 0.000 1.090 184 V CB -0.439 31.141 31.823 -0.405 0.000 0.710 184 V HN 0.523 nan 8.190 nan 0.000 0.467 185 K N -0.255 119.972 120.400 -0.287 0.000 2.240 185 K HA 0.194 4.535 4.320 0.034 0.000 0.202 185 K C 1.880 178.368 176.600 -0.186 0.000 1.053 185 K CA 1.131 57.255 56.287 -0.271 0.000 0.973 185 K CB 0.527 32.725 32.500 -0.503 0.000 0.924 185 K HN 0.323 nan 8.250 nan 0.000 0.477 186 V N 1.108 120.919 119.914 -0.171 0.000 2.256 186 V HA -0.038 4.103 4.120 0.034 0.000 0.240 186 V C 2.268 178.356 176.094 -0.011 0.000 1.036 186 V CA 1.956 64.208 62.300 -0.080 0.000 1.008 186 V CB -0.316 31.470 31.823 -0.062 0.000 0.648 186 V HN 0.437 nan 8.190 nan 0.000 0.453 187 A N -1.372 121.464 122.820 0.028 0.000 2.119 187 A HA -0.018 4.323 4.320 0.034 0.000 0.216 187 A C 1.145 178.737 177.584 0.013 0.000 1.152 187 A CA 0.509 52.590 52.037 0.074 0.000 0.708 187 A CB -0.388 18.671 19.000 0.098 0.000 0.805 187 A HN 0.593 nan 8.150 nan 0.000 0.460 188 K N -0.447 119.900 120.400 -0.089 0.000 3.419 188 K HA -0.118 4.223 4.320 0.034 0.000 0.272 188 K C -0.477 175.955 176.600 -0.281 0.000 0.973 188 K CA 0.329 56.542 56.287 -0.122 0.000 0.749 188 K CB -1.975 30.515 32.500 -0.017 0.000 1.403 188 K HN 0.247 nan 8.250 nan 0.000 0.456 189 V N 1.698 121.291 119.914 -0.535 0.000 2.644 189 V HA -0.087 4.054 4.120 0.034 0.000 0.305 189 V C 1.363 177.248 176.094 -0.348 0.000 1.053 189 V CA 1.015 62.806 62.300 -0.848 0.000 1.186 189 V CB 0.663 32.152 31.823 -0.555 0.000 0.895 189 V HN 0.548 nan 8.190 nan 0.000 0.490 190 T N 2.980 117.436 114.554 -0.164 0.000 2.934 190 T HA 0.382 4.752 4.350 0.034 0.000 0.283 190 T C -0.198 174.524 174.700 0.037 0.000 1.005 190 T CA -0.760 61.360 62.100 0.033 0.000 1.041 190 T CB 1.179 70.146 68.868 0.165 0.000 1.042 190 T HN 0.649 nan 8.240 nan 0.000 0.505 191 Q N 0.207 120.025 119.800 0.029 0.000 2.289 191 Q HA 0.373 4.734 4.340 0.034 0.000 0.273 191 Q C 1.316 177.344 176.000 0.047 0.000 1.029 191 Q CA 1.193 57.013 55.803 0.028 0.000 0.896 191 Q CB -0.168 28.581 28.738 0.019 0.000 1.182 191 Q HN 1.250 nan 8.270 nan 0.000 0.385 192 G N 2.391 111.220 108.800 0.049 0.000 2.175 192 G HA2 -0.294 3.686 3.960 0.034 0.000 0.244 192 G HA3 -0.294 3.686 3.960 0.034 0.000 0.244 192 G C 0.104 175.055 174.900 0.084 0.000 0.982 192 G CA 0.245 45.378 45.100 0.055 0.000 0.641 192 G HN 0.808 nan 8.290 nan 0.000 0.527 193 S N -0.317 115.459 115.700 0.128 0.000 2.600 193 S HA 0.626 5.116 4.470 0.034 0.000 0.265 193 S C 0.132 174.839 174.600 0.178 0.000 1.325 193 S CA 0.574 58.896 58.200 0.204 0.000 1.002 193 S CB 1.771 65.214 63.200 0.405 0.000 0.921 193 S HN 0.527 nan 8.310 nan 0.000 0.554 194 T N 1.399 116.071 114.554 0.197 0.000 2.771 194 T HA 0.546 4.917 4.350 0.034 0.000 0.281 194 T C -0.523 174.313 174.700 0.228 0.000 0.982 194 T CA -0.413 61.780 62.100 0.155 0.000 0.978 194 T CB 0.024 68.953 68.868 0.102 0.000 0.930 194 T HN 0.784 nan 8.240 nan 0.000 0.447 195 C N 2.711 122.137 119.300 0.211 0.000 2.614 195 C HA 0.960 5.440 4.460 0.034 0.000 0.320 195 C C 0.218 175.338 174.990 0.216 0.000 1.200 195 C CA -0.876 58.317 59.018 0.292 0.000 1.700 195 C CB 1.010 28.940 27.740 0.317 0.000 2.275 195 C HN 0.999 nan 8.230 nan 0.000 0.492 196 A N 1.560 124.553 122.820 0.288 0.000 2.393 196 A HA 0.844 5.184 4.320 0.034 0.000 0.306 196 A C -1.289 176.520 177.584 0.376 0.000 1.050 196 A CA -0.315 51.849 52.037 0.213 0.000 0.724 196 A CB 1.034 20.146 19.000 0.187 0.000 1.248 196 A HN 0.762 nan 8.150 nan 0.000 0.424 197 V N 2.401 122.444 119.914 0.215 0.000 2.443 197 V HA 0.429 4.569 4.120 0.034 0.000 0.293 197 V C -1.290 174.924 176.094 0.199 0.000 1.021 197 V CA -0.315 62.160 62.300 0.291 0.000 0.848 197 V CB 1.015 32.906 31.823 0.113 0.000 0.998 197 V HN 0.711 nan 8.190 nan 0.000 0.424 198 F N 2.880 122.922 119.950 0.153 0.000 2.391 198 F HA 0.728 5.282 4.527 0.045 0.000 0.359 198 F C 0.929 176.805 175.800 0.127 0.000 1.122 198 F CA -0.148 57.927 58.000 0.125 0.000 1.120 198 F CB 1.449 40.519 39.000 0.116 0.000 1.142 198 F HN 0.785 nan 8.300 nan 0.000 0.483 199 G N 4.370 113.313 108.800 0.238 0.000 3.380 199 G HA2 -0.126 3.854 3.960 0.034 0.000 0.685 199 G HA3 -0.126 3.854 3.960 0.034 0.000 0.685 199 G C -0.784 174.205 174.900 0.149 0.000 1.136 199 G CA -1.079 44.135 45.100 0.190 0.000 1.011 199 G HN 0.677 nan 8.290 nan 0.000 0.471 200 L N 2.673 123.981 121.223 0.141 0.000 3.064 200 L HA 0.467 4.827 4.340 0.034 0.000 0.233 200 L C 1.506 178.437 176.870 0.103 0.000 1.333 200 L CA 0.142 55.058 54.840 0.126 0.000 1.140 200 L CB -0.025 42.138 42.059 0.175 0.000 1.519 200 L HN 0.685 nan 8.230 nan 0.000 0.493 201 G N -0.736 108.119 108.800 0.092 0.000 2.606 201 G HA2 0.394 4.374 3.960 0.034 0.000 0.262 201 G HA3 0.394 4.374 3.960 0.034 0.000 0.262 201 G C 0.986 175.929 174.900 0.071 0.000 1.394 201 G CA 0.187 45.332 45.100 0.075 0.000 1.044 201 G HN 0.243 nan 8.290 nan 0.000 0.553 202 G N -1.079 107.758 108.800 0.063 0.000 2.446 202 G HA2 -0.170 3.811 3.960 0.034 0.000 0.217 202 G HA3 -0.170 3.811 3.960 0.034 0.000 0.217 202 G C 1.626 176.572 174.900 0.078 0.000 1.168 202 G CA 1.619 46.760 45.100 0.070 0.000 0.771 202 G HN 0.429 nan 8.290 nan 0.000 0.551 203 V N 1.376 121.335 119.914 0.075 0.000 2.379 203 V HA -0.003 4.137 4.120 0.034 0.000 0.245 203 V C 3.110 179.229 176.094 0.043 0.000 1.044 203 V CA 1.868 64.209 62.300 0.069 0.000 1.036 203 V CB -0.970 30.907 31.823 0.090 0.000 0.664 203 V HN 0.443 nan 8.190 nan 0.000 0.453 204 G N -0.035 108.801 108.800 0.059 0.000 2.404 204 G HA2 -0.180 3.801 3.960 0.034 0.000 0.215 204 G HA3 -0.180 3.801 3.960 0.034 0.000 0.215 204 G C 1.576 176.486 174.900 0.017 0.000 1.174 204 G CA 0.761 45.888 45.100 0.045 0.000 0.780 204 G HN 0.448 nan 8.290 nan 0.000 0.537 205 L N 0.930 122.182 121.223 0.047 0.000 2.131 205 L HA -0.091 4.270 4.340 0.034 0.000 0.210 205 L C 3.082 179.981 176.870 0.049 0.000 1.092 205 L CA 1.161 56.033 54.840 0.054 0.000 0.759 205 L CB -0.317 41.789 42.059 0.078 0.000 0.903 205 L HN 0.186 nan 8.230 nan 0.000 0.435 206 S N -0.706 115.021 115.700 0.045 0.000 2.428 206 S HA -0.092 4.398 4.470 0.034 0.000 0.230 206 S C 2.034 176.591 174.600 -0.072 0.000 1.014 206 S CA 0.715 58.934 58.200 0.032 0.000 0.957 206 S CB -0.005 63.192 63.200 -0.006 0.000 0.784 206 S HN 0.158 nan 8.310 nan 0.000 0.499 207 V N 2.252 122.082 119.914 -0.139 0.000 2.307 207 V HA -0.148 3.992 4.120 0.034 0.000 0.245 207 V C 2.060 177.974 176.094 -0.299 0.000 1.045 207 V CA 1.467 63.575 62.300 -0.319 0.000 1.024 207 V CB -0.626 30.934 31.823 -0.439 0.000 0.651 207 V HN 0.456 nan 8.190 nan 0.000 0.449 208 I N -0.555 119.913 120.570 -0.170 0.000 2.248 208 I HA -0.351 3.839 4.170 0.034 0.000 0.248 208 I C 2.514 178.605 176.117 -0.042 0.000 1.107 208 I CA 1.868 63.108 61.300 -0.101 0.000 1.373 208 I CB -0.312 37.670 38.000 -0.029 0.000 1.055 208 I HN 0.307 nan 8.210 nan 0.000 0.418 209 M N -0.035 119.582 119.600 0.028 0.000 2.159 209 M HA -0.120 4.380 4.480 0.034 0.000 0.263 209 M C 2.378 178.751 176.300 0.123 0.000 1.063 209 M CA 1.944 57.330 55.300 0.143 0.000 1.110 209 M CB -0.829 31.942 32.600 0.286 0.000 1.374 209 M HN 0.369 nan 8.290 nan 0.000 0.411 210 G N -0.462 108.304 108.800 -0.057 0.000 2.408 210 G HA2 -0.174 3.807 3.960 0.034 0.000 0.217 210 G HA3 -0.174 3.807 3.960 0.034 0.000 0.217 210 G C 1.499 176.231 174.900 -0.281 0.000 1.150 210 G CA 0.822 45.687 45.100 -0.391 0.000 0.776 210 G HN 0.457 nan 8.290 nan 0.000 0.542 211 C N 0.073 119.237 119.300 -0.226 0.000 2.446 211 C HA 0.084 4.564 4.460 0.034 0.000 0.277 211 C C 2.726 177.668 174.990 -0.081 0.000 1.275 211 C CA 1.065 59.984 59.018 -0.166 0.000 1.727 211 C CB -0.464 27.192 27.740 -0.140 0.000 2.010 211 C HN 0.479 nan 8.230 nan 0.000 0.486 212 K N 1.882 122.261 120.400 -0.036 0.000 2.009 212 K HA -0.088 4.252 4.320 0.034 0.000 0.210 212 K C 2.082 178.695 176.600 0.022 0.000 1.049 212 K CA 1.983 58.277 56.287 0.011 0.000 0.929 212 K CB -0.616 31.911 32.500 0.046 0.000 0.714 212 K HN 0.352 nan 8.250 nan 0.000 0.440 213 A N 0.358 123.201 122.820 0.038 0.000 1.940 213 A HA -0.082 4.258 4.320 0.034 0.000 0.219 213 A C 2.243 179.827 177.584 0.001 0.000 1.176 213 A CA 2.042 54.115 52.037 0.061 0.000 0.631 213 A CB -0.961 18.117 19.000 0.131 0.000 0.814 213 A HN 0.436 nan 8.150 nan 0.000 0.446 214 A N -2.020 120.761 122.820 -0.065 0.000 2.235 214 A HA 0.391 4.731 4.320 0.034 0.000 0.208 214 A C 1.790 179.348 177.584 -0.043 0.000 1.172 214 A CA 1.288 53.276 52.037 -0.081 0.000 0.786 214 A CB -0.900 18.006 19.000 -0.156 0.000 0.804 214 A HN 1.940 nan 8.150 nan 0.000 0.479 215 G N -2.088 106.701 108.800 -0.019 0.000 2.141 215 G HA2 0.126 4.106 3.960 0.034 0.000 0.231 215 G HA3 0.126 4.106 3.960 0.034 0.000 0.231 215 G C 0.427 175.333 174.900 0.010 0.000 0.984 215 G CA 0.178 45.279 45.100 0.002 0.000 0.660 215 G HN 1.618 nan 8.290 nan 0.000 0.525 216 A N -0.036 122.785 122.820 0.001 0.000 2.565 216 A HA 0.648 4.988 4.320 0.034 0.000 0.237 216 A C 1.666 179.272 177.584 0.037 0.000 1.053 216 A CA 1.271 53.326 52.037 0.030 0.000 0.755 216 A CB 0.399 19.416 19.000 0.028 0.000 0.980 216 A HN 1.834 nan 8.150 nan 0.000 0.506 217 A N 2.484 125.334 122.820 0.051 0.000 1.984 217 A HA 0.291 4.632 4.320 0.034 0.000 0.214 217 A C 1.269 178.877 177.584 0.039 0.000 1.173 217 A CA 1.175 53.237 52.037 0.042 0.000 0.673 217 A CB 0.042 19.068 19.000 0.044 0.000 0.830 217 A HN 0.825 nan 8.150 nan 0.000 0.453 218 R N -0.797 119.734 120.500 0.051 0.000 2.621 218 R HA 0.683 5.043 4.340 0.034 0.000 0.284 218 R C -2.058 174.274 176.300 0.053 0.000 0.998 218 R CA -0.437 55.688 56.100 0.043 0.000 0.895 218 R CB 1.258 31.583 30.300 0.043 0.000 1.195 218 R HN 0.207 nan 8.270 nan 0.000 0.450 219 I N 6.326 126.914 120.570 0.031 0.000 2.540 219 I HA 0.292 4.482 4.170 0.034 0.000 0.280 219 I C -0.851 175.263 176.117 -0.006 0.000 1.083 219 I CA -0.540 60.778 61.300 0.030 0.000 1.080 219 I CB 1.753 39.763 38.000 0.015 0.000 1.205 219 I HN 0.481 nan 8.210 nan 0.000 0.459 220 I N 4.787 125.349 120.570 -0.012 0.000 2.365 220 I HA 0.487 4.678 4.170 0.034 0.000 0.291 220 I C 0.898 176.950 176.117 -0.108 0.000 1.004 220 I CA -0.065 61.189 61.300 -0.077 0.000 1.311 220 I CB 1.427 39.377 38.000 -0.084 0.000 1.401 220 I HN 0.557 nan 8.210 nan 0.000 0.491 221 G N 5.505 114.202 108.800 -0.171 0.000 2.372 221 G HA2 0.617 4.597 3.960 0.034 0.000 0.323 221 G HA3 0.617 4.597 3.960 0.034 0.000 0.323 221 G C -0.921 173.827 174.900 -0.253 0.000 1.152 221 G CA -0.383 44.619 45.100 -0.164 0.000 0.906 221 G HN 0.364 nan 8.290 nan 0.000 0.460 222 V N 2.786 122.563 119.914 -0.227 0.000 2.448 222 V HA 0.611 4.751 4.120 0.034 0.000 0.295 222 V C -0.753 175.362 176.094 0.034 0.000 1.025 222 V CA -0.710 61.450 62.300 -0.233 0.000 0.859 222 V CB 1.710 33.132 31.823 -0.669 0.000 0.988 222 V HN 0.783 nan 8.190 nan 0.000 0.431 223 D N 2.319 122.866 120.400 0.245 0.000 2.717 223 D HA 0.344 5.004 4.640 0.034 0.000 0.223 223 D C 0.423 176.873 176.300 0.249 0.000 1.240 223 D CA -0.466 53.700 54.000 0.277 0.000 0.801 223 D CB 2.518 43.517 40.800 0.332 0.000 1.556 223 D HN 0.488 nan 8.370 nan 0.000 0.462 224 I N -0.533 120.118 120.570 0.135 0.000 3.578 224 I HA 0.238 4.429 4.170 0.034 0.000 0.295 224 I C 0.558 176.667 176.117 -0.013 0.000 1.280 224 I CA 0.007 61.359 61.300 0.086 0.000 1.347 224 I CB -0.041 38.009 38.000 0.083 0.000 1.051 224 I HN -0.045 nan 8.210 nan 0.000 0.460 225 N N 3.066 121.721 118.700 -0.075 0.000 2.609 225 N HA 0.104 4.864 4.740 0.034 0.000 0.234 225 N C 0.967 176.198 175.510 -0.466 0.000 1.001 225 N CA -0.386 52.560 53.050 -0.172 0.000 0.926 225 N CB 0.913 39.345 38.487 -0.092 0.000 1.130 225 N HN 0.385 nan 8.380 nan 0.000 0.510 226 K N 1.400 121.443 120.400 -0.596 0.000 2.360 226 K HA -0.108 4.232 4.320 0.034 0.000 0.201 226 K C 0.098 176.240 176.600 -0.763 0.000 1.046 226 K CA 1.083 56.698 56.287 -1.120 0.000 0.940 226 K CB 0.250 32.437 32.500 -0.521 0.000 0.748 226 K HN 0.221 nan 8.250 nan 0.000 0.465 227 D N 1.459 121.628 120.400 -0.384 0.000 2.219 227 D HA -0.090 4.570 4.640 0.034 0.000 0.205 227 D C 1.450 177.667 176.300 -0.139 0.000 0.970 227 D CA 0.848 54.733 54.000 -0.192 0.000 0.851 227 D CB 0.102 40.839 40.800 -0.105 0.000 0.943 227 D HN 0.209 nan 8.370 nan 0.000 0.488 228 K N 0.281 120.573 120.400 -0.181 0.000 2.288 228 K HA -0.044 4.296 4.320 0.034 0.000 0.201 228 K C 1.857 178.566 176.600 0.181 0.000 1.048 228 K CA 0.193 56.482 56.287 0.003 0.000 0.956 228 K CB -0.399 32.130 32.500 0.049 0.000 0.746 228 K HN 0.200 nan 8.250 nan 0.000 0.461 229 F N 1.460 121.423 119.950 0.022 0.000 2.126 229 F HA -0.145 4.402 4.527 0.032 0.000 0.299 229 F C 2.480 178.291 175.800 0.019 0.000 1.096 229 F CA 0.612 58.623 58.000 0.019 0.000 1.255 229 F CB -1.534 37.477 39.000 0.018 0.000 0.997 229 F HN 0.004 nan 8.300 nan 0.000 0.479 230 A N -0.194 122.746 122.820 0.200 0.000 1.908 230 A HA -0.252 4.088 4.320 0.034 0.000 0.218 230 A C 2.271 179.912 177.584 0.094 0.000 1.181 230 A CA 2.065 54.173 52.037 0.118 0.000 0.627 230 A CB -0.745 18.300 19.000 0.075 0.000 0.818 230 A HN 0.278 nan 8.150 nan 0.000 0.445 231 K N -0.384 120.072 120.400 0.093 0.000 2.148 231 K HA 0.083 4.423 4.320 0.034 0.000 0.204 231 K C 2.059 178.710 176.600 0.085 0.000 1.050 231 K CA 1.138 57.472 56.287 0.077 0.000 0.942 231 K CB -0.340 32.203 32.500 0.071 0.000 0.724 231 K HN 0.393 nan 8.250 nan 0.000 0.446 232 A N 1.305 124.191 122.820 0.110 0.000 1.877 232 A HA -0.185 4.155 4.320 0.034 0.000 0.216 232 A C 1.786 179.404 177.584 0.058 0.000 1.186 232 A CA 1.565 53.656 52.037 0.089 0.000 0.620 232 A CB -0.379 18.687 19.000 0.110 0.000 0.822 232 A HN 0.145 nan 8.150 nan 0.000 0.443 233 K N -0.279 120.156 120.400 0.059 0.000 2.032 233 K HA -0.213 4.127 4.320 0.034 0.000 0.209 233 K C 1.957 178.582 176.600 0.041 0.000 1.048 233 K CA 1.575 57.885 56.287 0.038 0.000 0.927 233 K CB -0.513 32.013 32.500 0.043 0.000 0.712 233 K HN 0.755 nan 8.250 nan 0.000 0.441 234 E N 1.096 121.326 120.200 0.050 0.000 2.130 234 E HA -0.172 4.199 4.350 0.034 0.000 0.196 234 E C 1.637 178.268 176.600 0.052 0.000 0.998 234 E CA 1.668 58.096 56.400 0.048 0.000 0.806 234 E CB 0.172 29.901 29.700 0.049 0.000 0.738 234 E HN 0.201 nan 8.360 nan 0.000 0.459 235 V N -4.163 115.786 119.914 0.058 0.000 3.647 235 V HA 0.460 4.600 4.120 0.034 0.000 0.279 235 V C 1.139 177.268 176.094 0.060 0.000 1.314 235 V CA 0.662 63.003 62.300 0.068 0.000 1.125 235 V CB 0.613 32.485 31.823 0.083 0.000 0.907 235 V HN 0.341 nan 8.190 nan 0.000 0.434 236 G N -0.330 108.496 108.800 0.043 0.000 3.382 236 G HA2 0.121 4.102 3.960 0.034 0.000 0.214 236 G HA3 0.121 4.102 3.960 0.034 0.000 0.214 236 G C 0.561 175.471 174.900 0.017 0.000 1.025 236 G CA 0.048 45.167 45.100 0.032 0.000 0.869 236 G HN 1.247 nan 8.290 nan 0.000 0.458 237 A N 1.547 124.373 122.820 0.010 0.000 2.566 237 A HA 0.476 4.817 4.320 0.034 0.000 0.245 237 A C 1.757 179.332 177.584 -0.015 0.000 1.056 237 A CA 1.801 53.831 52.037 -0.012 0.000 0.757 237 A CB 0.114 19.096 19.000 -0.029 0.000 0.979 237 A HN 1.352 nan 8.150 nan 0.000 0.508 238 T N -0.159 114.384 114.554 -0.019 0.000 2.978 238 T HA 0.129 4.500 4.350 0.034 0.000 0.262 238 T C 0.468 175.147 174.700 -0.035 0.000 1.063 238 T CA 1.083 63.173 62.100 -0.016 0.000 1.140 238 T CB -0.292 68.573 68.868 -0.006 0.000 0.886 238 T HN 0.900 nan 8.240 nan 0.000 0.470 239 E N -0.961 119.198 120.200 -0.068 0.000 2.423 239 E HA 0.534 4.904 4.350 0.034 0.000 0.280 239 E C -1.924 174.550 176.600 -0.209 0.000 1.030 239 E CA -1.167 55.169 56.400 -0.108 0.000 0.812 239 E CB 1.235 30.889 29.700 -0.077 0.000 1.313 239 E HN 0.158 nan 8.360 nan 0.000 0.456 240 C N 0.941 120.036 119.300 -0.342 0.000 2.698 240 C HA 0.766 5.246 4.460 0.034 0.000 0.309 240 C C -0.410 174.200 174.990 -0.633 0.000 1.186 240 C CA -0.543 58.059 59.018 -0.695 0.000 1.474 240 C CB 1.268 28.187 27.740 -1.368 0.000 2.020 240 C HN 0.613 nan 8.230 nan 0.000 0.474 241 V N 1.095 120.704 119.914 -0.508 0.000 2.823 241 V HA 0.747 4.887 4.120 0.034 0.000 0.312 241 V C -0.980 175.192 176.094 0.130 0.000 1.072 241 V CA -0.382 61.857 62.300 -0.102 0.000 0.937 241 V CB 2.033 33.839 31.823 -0.029 0.000 1.013 241 V HN 0.834 nan 8.190 nan 0.000 0.430 242 N N 3.765 122.681 118.700 0.360 0.000 2.479 242 N HA 0.544 5.305 4.740 0.034 0.000 0.261 242 N C -2.071 173.646 175.510 0.345 0.000 0.979 242 N CA -2.275 51.001 53.050 0.376 0.000 0.930 242 N CB 2.126 40.822 38.487 0.348 0.000 1.172 242 N HN 0.385 nan 8.380 nan 0.000 0.499 243 P HA -0.170 nan 4.420 nan 0.000 0.218 243 P C 0.585 178.046 177.300 0.268 0.000 1.146 243 P CA 1.497 64.746 63.100 0.249 0.000 0.820 243 P CB 0.336 32.130 31.700 0.156 0.000 0.778 244 Q N -1.253 118.661 119.800 0.190 0.000 2.436 244 Q HA -0.105 4.256 4.340 0.034 0.000 0.209 244 Q C 1.070 177.116 176.000 0.076 0.000 0.965 244 Q CA 0.765 56.640 55.803 0.120 0.000 0.910 244 Q CB -0.337 28.450 28.738 0.081 0.000 0.980 244 Q HN 0.361 nan 8.270 nan 0.000 0.491 245 D N -0.520 119.911 120.400 0.052 0.000 2.323 245 D HA -0.029 4.631 4.640 0.034 0.000 0.209 245 D C -0.284 175.826 176.300 -0.317 0.000 0.973 245 D CA 0.721 54.614 54.000 -0.178 0.000 0.874 245 D CB 0.223 40.817 40.800 -0.343 0.000 0.930 245 D HN 0.182 nan 8.370 nan 0.000 0.521 246 Y N 0.294 120.613 120.300 0.031 0.000 2.420 246 Y HA 0.304 4.875 4.550 0.035 0.000 0.334 246 Y C 1.558 177.473 175.900 0.024 0.000 1.094 246 Y CA -0.716 57.398 58.100 0.024 0.000 1.126 246 Y CB 1.455 39.928 38.460 0.023 0.000 1.217 246 Y HN -0.405 nan 8.280 nan 0.000 0.462 247 K N 1.097 121.598 120.400 0.168 0.000 2.400 247 K HA 0.032 4.372 4.320 0.034 0.000 0.194 247 K C -0.111 176.550 176.600 0.102 0.000 1.033 247 K CA 0.405 56.754 56.287 0.102 0.000 1.021 247 K CB 0.260 32.799 32.500 0.066 0.000 0.808 247 K HN 0.563 nan 8.250 nan 0.000 0.505 248 K N 1.503 121.982 120.400 0.131 0.000 2.259 248 K HA 0.353 4.693 4.320 0.034 0.000 0.249 248 K C -2.823 173.810 176.600 0.056 0.000 0.942 248 K CA -2.216 54.117 56.287 0.076 0.000 0.816 248 K CB 1.165 33.698 32.500 0.055 0.000 1.155 248 K HN -0.297 nan 8.250 nan 0.000 0.428 249 P HA -0.094 nan 4.420 nan 0.000 0.261 249 P C 0.632 177.918 177.300 -0.023 0.000 1.173 249 P CA -0.122 62.988 63.100 0.017 0.000 0.760 249 P CB 0.409 32.117 31.700 0.013 0.000 0.783 250 I N 3.128 123.688 120.570 -0.016 0.000 2.315 250 I HA -0.293 3.897 4.170 0.034 0.000 0.251 250 I C 2.345 178.445 176.117 -0.030 0.000 1.125 250 I CA 1.674 62.933 61.300 -0.068 0.000 1.392 250 I CB -0.606 37.394 38.000 -0.000 0.000 1.065 250 I HN 0.410 nan 8.210 nan 0.000 0.424 251 Q N 0.107 119.919 119.800 0.021 0.000 2.167 251 Q HA -0.219 4.141 4.340 0.034 0.000 0.202 251 Q C 1.763 177.743 176.000 -0.034 0.000 0.970 251 Q CA 1.696 57.507 55.803 0.013 0.000 0.855 251 Q CB -0.751 27.982 28.738 -0.008 0.000 0.911 251 Q HN 0.610 nan 8.270 nan 0.000 0.438 252 E N 0.672 120.844 120.200 -0.047 0.000 2.046 252 E HA -0.082 4.288 4.350 0.034 0.000 0.190 252 E C 2.300 178.852 176.600 -0.080 0.000 0.982 252 E CA 1.240 57.608 56.400 -0.054 0.000 0.800 252 E CB 0.080 29.757 29.700 -0.039 0.000 0.756 252 E HN 0.163 nan 8.360 nan 0.000 0.449 253 V N 1.759 121.591 119.914 -0.137 0.000 2.287 253 V HA -0.276 3.864 4.120 0.034 0.000 0.248 253 V C 2.382 178.377 176.094 -0.165 0.000 1.053 253 V CA 1.586 63.755 62.300 -0.219 0.000 1.027 253 V CB -0.476 31.032 31.823 -0.527 0.000 0.646 253 V HN 0.262 nan 8.190 nan 0.000 0.447 254 L N -0.527 120.612 121.223 -0.141 0.000 2.083 254 L HA -0.166 4.195 4.340 0.034 0.000 0.209 254 L C 2.620 179.455 176.870 -0.058 0.000 1.083 254 L CA 1.828 56.613 54.840 -0.090 0.000 0.752 254 L CB -0.819 41.215 42.059 -0.043 0.000 0.899 254 L HN 0.360 nan 8.230 nan 0.000 0.433 255 T N -1.074 113.446 114.554 -0.056 0.000 2.777 255 T HA -0.234 4.137 4.350 0.034 0.000 0.266 255 T C 1.786 176.458 174.700 -0.047 0.000 1.040 255 T CA 1.482 63.550 62.100 -0.054 0.000 1.141 255 T CB -0.064 68.768 68.868 -0.059 0.000 0.868 255 T HN 0.376 nan 8.240 nan 0.000 0.444 256 E N 0.358 120.531 120.200 -0.046 0.000 2.150 256 E HA -0.082 4.289 4.350 0.034 0.000 0.193 256 E C 2.179 178.763 176.600 -0.026 0.000 0.985 256 E CA 0.822 57.203 56.400 -0.032 0.000 0.814 256 E CB -0.125 29.558 29.700 -0.027 0.000 0.752 256 E HN 0.462 nan 8.360 nan 0.000 0.466 257 M N 0.372 119.951 119.600 -0.035 0.000 2.132 257 M HA -0.117 4.383 4.480 0.034 0.000 0.263 257 M C 2.105 178.396 176.300 -0.015 0.000 1.065 257 M CA 1.749 57.033 55.300 -0.026 0.000 1.122 257 M CB 0.086 32.660 32.600 -0.042 0.000 1.365 257 M HN 0.113 nan 8.290 nan 0.000 0.411 258 S N -0.847 114.842 115.700 -0.018 0.000 2.660 258 S HA 0.162 4.652 4.470 0.034 0.000 0.227 258 S C -0.028 174.568 174.600 -0.006 0.000 0.948 258 S CA -0.397 57.800 58.200 -0.006 0.000 0.948 258 S CB -0.927 62.270 63.200 -0.004 0.000 0.779 258 S HN 0.584 nan 8.310 nan 0.000 0.487 259 N N 1.383 120.076 118.700 -0.012 0.000 2.667 259 N HA -0.122 4.638 4.740 0.034 0.000 0.263 259 N C 0.616 176.113 175.510 -0.022 0.000 1.038 259 N CA 0.400 53.443 53.050 -0.011 0.000 0.749 259 N CB -1.433 37.055 38.487 0.001 0.000 0.892 259 N HN 0.869 nan 8.380 nan 0.000 0.546 260 G N -1.430 107.346 108.800 -0.040 0.000 2.163 260 G HA2 0.304 4.285 3.960 0.034 0.000 0.213 260 G HA3 0.304 4.285 3.960 0.034 0.000 0.213 260 G C 0.425 175.265 174.900 -0.100 0.000 0.991 260 G CA 0.058 45.119 45.100 -0.065 0.000 0.653 260 G HN 1.538 nan 8.290 nan 0.000 0.518 261 G N -2.103 106.647 108.800 -0.083 0.000 2.525 261 G HA2 0.485 4.465 3.960 0.034 0.000 0.685 261 G HA3 0.485 4.465 3.960 0.034 0.000 0.685 261 G C 0.112 174.962 174.900 -0.083 0.000 1.285 261 G CA 0.225 45.263 45.100 -0.103 0.000 0.849 261 G HN 1.955 nan 8.290 nan 0.000 0.653 262 V N -0.955 118.922 119.914 -0.061 0.000 3.083 262 V HA 0.602 4.742 4.120 0.034 0.000 0.306 262 V C 1.073 177.125 176.094 -0.070 0.000 1.077 262 V CA 0.746 63.037 62.300 -0.015 0.000 1.073 262 V CB 1.520 33.372 31.823 0.048 0.000 1.081 262 V HN 0.741 nan 8.190 nan 0.000 0.474 263 D N 0.518 120.905 120.400 -0.021 0.000 2.120 263 D HA 0.120 4.780 4.640 0.034 0.000 0.202 263 D C -0.081 175.860 176.300 -0.597 0.000 0.972 263 D CA 1.793 55.657 54.000 -0.227 0.000 0.837 263 D CB 0.178 40.929 40.800 -0.083 0.000 0.989 263 D HN 0.556 nan 8.370 nan 0.000 0.469 264 F N -0.030 119.927 119.950 0.012 0.000 2.569 264 F HA 0.269 4.816 4.527 0.033 0.000 0.312 264 F C 0.054 175.777 175.800 -0.129 0.000 1.109 264 F CA -1.004 56.934 58.000 -0.104 0.000 0.919 264 F CB 2.133 41.101 39.000 -0.055 0.000 1.211 264 F HN -0.312 nan 8.300 nan 0.000 0.446 265 S N 1.314 116.915 115.700 -0.165 0.000 2.570 265 S HA 0.882 5.373 4.470 0.034 0.000 0.286 265 S C -1.462 172.906 174.600 -0.387 0.000 1.099 265 S CA -0.718 57.449 58.200 -0.055 0.000 0.913 265 S CB 1.788 65.008 63.200 0.034 0.000 1.085 265 S HN 0.351 nan 8.310 nan 0.000 0.480 266 F N 0.525 120.603 119.950 0.212 0.000 2.557 266 F HA 0.499 5.048 4.527 0.036 0.000 0.316 266 F C 0.091 175.999 175.800 0.180 0.000 1.141 266 F CA -0.614 57.485 58.000 0.166 0.000 0.922 266 F CB 1.971 41.054 39.000 0.139 0.000 1.194 266 F HN 0.608 nan 8.300 nan 0.000 0.443 267 E N 2.947 123.293 120.200 0.243 0.000 2.109 267 E HA 0.439 4.809 4.350 0.034 0.000 0.278 267 E C -0.806 175.918 176.600 0.207 0.000 0.954 267 E CA -0.165 56.334 56.400 0.164 0.000 0.779 267 E CB 1.660 31.390 29.700 0.050 0.000 1.093 267 E HN 0.520 nan 8.360 nan 0.000 0.401 268 V N 6.357 126.410 119.914 0.231 0.000 2.778 268 V HA 0.223 4.364 4.120 0.034 0.000 0.356 268 V C 0.910 177.109 176.094 0.176 0.000 1.283 268 V CA -0.089 62.325 62.300 0.189 0.000 1.247 268 V CB -0.430 31.498 31.823 0.175 0.000 1.408 268 V HN 0.609 nan 8.190 nan 0.000 0.620 269 I N 0.621 121.293 120.570 0.171 0.000 3.534 269 I HA 0.549 4.739 4.170 0.034 0.000 0.251 269 I C 1.757 177.968 176.117 0.157 0.000 1.136 269 I CA 0.910 62.308 61.300 0.164 0.000 1.475 269 I CB 0.464 38.565 38.000 0.168 0.000 1.526 269 I HN 0.449 nan 8.210 nan 0.000 0.454 270 G N 1.905 110.774 108.800 0.116 0.000 2.151 270 G HA2 -0.124 3.856 3.960 0.034 0.000 0.140 270 G HA3 -0.124 3.856 3.960 0.034 0.000 0.140 270 G C -0.019 174.899 174.900 0.031 0.000 1.020 270 G CA -0.642 44.501 45.100 0.072 0.000 0.688 270 G HN 0.172 nan 8.290 nan 0.000 0.500 271 R N -0.261 120.269 120.500 0.049 0.000 2.474 271 R HA 0.674 5.034 4.340 0.034 0.000 0.295 271 R C 1.592 177.909 176.300 0.028 0.000 0.980 271 R CA -0.826 55.296 56.100 0.037 0.000 0.934 271 R CB 1.158 31.493 30.300 0.059 0.000 1.101 271 R HN 0.099 nan 8.270 nan 0.000 0.469 272 L N 1.654 122.890 121.223 0.021 0.000 2.017 272 L HA -0.230 4.130 4.340 0.034 0.000 0.208 272 L C 1.973 178.865 176.870 0.037 0.000 1.073 272 L CA 1.407 56.264 54.840 0.028 0.000 0.745 272 L CB -0.450 41.621 42.059 0.020 0.000 0.894 272 L HN 0.776 nan 8.230 nan 0.000 0.432 273 D N -0.442 119.975 120.400 0.029 0.000 2.117 273 D HA -0.203 4.458 4.640 0.034 0.000 0.197 273 D C 1.880 178.176 176.300 -0.006 0.000 0.987 273 D CA 2.043 56.055 54.000 0.020 0.000 0.829 273 D CB -0.812 40.005 40.800 0.028 0.000 0.961 273 D HN 0.392 nan 8.370 nan 0.000 0.460 274 T N -1.750 112.799 114.554 -0.007 0.000 2.995 274 T HA -0.004 4.366 4.350 0.034 0.000 0.269 274 T C 2.214 176.799 174.700 -0.192 0.000 1.091 274 T CA 0.646 62.691 62.100 -0.092 0.000 1.128 274 T CB -0.391 68.481 68.868 0.007 0.000 0.891 274 T HN 0.091 nan 8.240 nan 0.000 0.492 275 M N 0.736 120.311 119.600 -0.041 0.000 2.175 275 M HA 0.004 4.505 4.480 0.034 0.000 0.264 275 M C 2.331 178.674 176.300 0.073 0.000 1.063 275 M CA 1.091 56.429 55.300 0.063 0.000 1.119 275 M CB -0.344 32.354 32.600 0.162 0.000 1.377 275 M HN 0.167 nan 8.290 nan 0.000 0.415 276 V N -0.528 119.392 119.914 0.010 0.000 2.488 276 V HA -0.158 3.982 4.120 0.034 0.000 0.246 276 V C 2.241 178.218 176.094 -0.195 0.000 1.046 276 V CA 1.870 64.116 62.300 -0.090 0.000 1.053 276 V CB -0.900 30.900 31.823 -0.037 0.000 0.679 276 V HN 0.450 nan 8.190 nan 0.000 0.458 277 T N 0.768 115.211 114.554 -0.185 0.000 2.746 277 T HA -0.145 4.225 4.350 0.034 0.000 0.267 277 T C 2.092 176.583 174.700 -0.348 0.000 1.039 277 T CA 1.631 63.610 62.100 -0.203 0.000 1.142 277 T CB -0.388 68.403 68.868 -0.129 0.000 0.866 277 T HN 0.548 nan 8.240 nan 0.000 0.444 278 A N 1.211 123.672 122.820 -0.599 0.000 1.902 278 A HA -0.006 4.334 4.320 0.034 0.000 0.217 278 A C 2.236 179.623 177.584 -0.329 0.000 1.181 278 A CA 1.277 52.929 52.037 -0.642 0.000 0.623 278 A CB -0.754 17.875 19.000 -0.618 0.000 0.818 278 A HN 0.416 nan 8.150 nan 0.000 0.443 279 L N 0.097 121.093 121.223 -0.378 0.000 2.027 279 L HA -0.095 4.266 4.340 0.034 0.000 0.206 279 L C 2.465 179.110 176.870 -0.376 0.000 1.074 279 L CA 2.671 57.203 54.840 -0.513 0.000 0.745 279 L CB -0.682 40.784 42.059 -0.988 0.000 0.898 279 L HN 0.280 nan 8.230 nan 0.000 0.433 280 S N -0.810 114.703 115.700 -0.311 0.000 2.400 280 S HA -0.223 4.267 4.470 0.034 0.000 0.232 280 S C 2.052 176.557 174.600 -0.157 0.000 1.025 280 S CA 1.317 59.385 58.200 -0.221 0.000 0.993 280 S CB -1.089 62.009 63.200 -0.169 0.000 0.808 280 S HN 0.826 nan 8.310 nan 0.000 0.478 281 C N 1.501 120.733 119.300 -0.113 0.000 2.562 281 C HA 0.345 4.826 4.460 0.034 0.000 0.266 281 C C 1.518 176.458 174.990 -0.083 0.000 1.382 281 C CA -1.410 57.577 59.018 -0.052 0.000 1.742 281 C CB -2.378 25.403 27.740 0.070 0.000 1.812 281 C HN 0.673 nan 8.230 nan 0.000 0.559 282 C N 0.532 119.748 119.300 -0.140 0.000 2.459 282 C HA 0.438 4.918 4.460 0.034 0.000 0.374 282 C C 0.579 175.425 174.990 -0.240 0.000 1.241 282 C CA -0.659 58.255 59.018 -0.174 0.000 2.352 282 C CB 0.140 27.761 27.740 -0.199 0.000 2.490 282 C HN 0.641 nan 8.230 nan 0.000 0.583 283 Q N 1.872 121.483 119.800 -0.314 0.000 2.269 283 Q HA -0.046 4.314 4.340 0.034 0.000 0.300 283 Q C 1.476 177.206 176.000 -0.449 0.000 1.070 283 Q CA 1.068 56.600 55.803 -0.452 0.000 0.957 283 Q CB 0.597 28.854 28.738 -0.802 0.000 1.131 283 Q HN 1.059 nan 8.270 nan 0.000 0.377 284 E N 3.335 123.332 120.200 -0.339 0.000 2.209 284 E HA -0.206 4.164 4.350 0.034 0.000 0.196 284 E C 0.820 177.280 176.600 -0.235 0.000 0.993 284 E CA 1.430 57.677 56.400 -0.256 0.000 0.819 284 E CB 0.046 29.634 29.700 -0.185 0.000 0.745 284 E HN 0.574 nan 8.360 nan 0.000 0.477 285 A N 0.075 122.717 122.820 -0.296 0.000 2.140 285 A HA 0.103 4.444 4.320 0.034 0.000 0.209 285 A C 0.897 178.447 177.584 -0.057 0.000 1.181 285 A CA 0.450 52.399 52.037 -0.146 0.000 0.824 285 A CB -0.068 18.903 19.000 -0.048 0.000 0.879 285 A HN 0.558 nan 8.150 nan 0.000 0.480 286 Y N -3.496 116.736 120.300 -0.114 0.000 2.890 286 Y HA 0.520 5.091 4.550 0.036 0.000 0.266 286 Y C 0.561 176.335 175.900 -0.210 0.000 1.090 286 Y CA -1.177 56.841 58.100 -0.136 0.000 1.258 286 Y CB -0.748 37.640 38.460 -0.120 0.000 1.346 286 Y HN 0.070 nan 8.280 nan 0.000 0.578 287 G N 1.254 109.869 108.800 -0.308 0.000 2.527 287 G HA2 0.479 4.460 3.960 0.034 0.000 0.248 287 G HA3 0.479 4.460 3.960 0.034 0.000 0.248 287 G C -1.040 173.708 174.900 -0.253 0.000 1.231 287 G CA -0.242 44.669 45.100 -0.315 0.000 0.838 287 G HN 0.120 nan 8.290 nan 0.000 0.570 288 V N 0.611 120.341 119.914 -0.308 0.000 2.531 288 V HA 0.584 4.725 4.120 0.034 0.000 0.301 288 V C 0.024 176.031 176.094 -0.145 0.000 1.034 288 V CA -0.728 61.471 62.300 -0.168 0.000 0.865 288 V CB 1.735 33.512 31.823 -0.077 0.000 0.995 288 V HN 0.780 nan 8.190 nan 0.000 0.424 289 S N 3.257 118.907 115.700 -0.084 0.000 2.482 289 S HA 0.828 5.319 4.470 0.034 0.000 0.303 289 S C -0.968 173.659 174.600 0.045 0.000 1.091 289 S CA -0.440 57.712 58.200 -0.080 0.000 1.057 289 S CB 1.676 64.814 63.200 -0.104 0.000 1.031 289 S HN 0.490 nan 8.310 nan 0.000 0.485 290 V N 5.762 125.624 119.914 -0.087 0.000 2.487 290 V HA 0.492 4.632 4.120 0.034 0.000 0.298 290 V C -0.397 175.743 176.094 0.077 0.000 1.028 290 V CA -0.647 61.652 62.300 -0.002 0.000 0.860 290 V CB 1.590 33.391 31.823 -0.036 0.000 0.991 290 V HN 0.825 nan 8.190 nan 0.000 0.427 291 I N 4.746 125.345 120.570 0.049 0.000 2.325 291 I HA 0.243 4.433 4.170 0.034 0.000 0.291 291 I C 0.708 176.855 176.117 0.049 0.000 1.019 291 I CA 0.081 61.402 61.300 0.035 0.000 1.302 291 I CB 1.602 39.547 38.000 -0.092 0.000 1.401 291 I HN 0.434 nan 8.210 nan 0.000 0.485 292 V N 5.084 125.059 119.914 0.101 0.000 3.359 292 V HA 0.171 4.312 4.120 0.034 0.000 0.245 292 V C 1.238 177.393 176.094 0.102 0.000 1.247 292 V CA 0.113 62.480 62.300 0.111 0.000 1.145 292 V CB 0.196 32.112 31.823 0.156 0.000 0.906 292 V HN 0.830 nan 8.190 nan 0.000 0.464 293 G N 0.851 109.713 108.800 0.102 0.000 2.441 293 G HA2 0.370 4.351 3.960 0.034 0.000 0.243 293 G HA3 0.370 4.351 3.960 0.034 0.000 0.243 293 G C -0.382 174.558 174.900 0.066 0.000 1.281 293 G CA -0.001 45.163 45.100 0.107 0.000 0.854 293 G HN 0.093 nan 8.290 nan 0.000 0.560 294 V N 5.847 125.815 119.914 0.090 0.000 2.427 294 V HA 0.197 4.338 4.120 0.034 0.000 0.268 294 V C -1.214 174.830 176.094 -0.083 0.000 1.046 294 V CA -1.025 61.287 62.300 0.021 0.000 0.970 294 V CB 1.046 32.927 31.823 0.096 0.000 1.001 294 V HN 0.698 nan 8.190 nan 0.000 0.476 295 P HA 0.372 nan 4.420 nan 0.000 0.276 295 P C -2.821 174.402 177.300 -0.127 0.000 1.252 295 P CA -2.032 61.012 63.100 -0.094 0.000 0.802 295 P CB 0.318 31.979 31.700 -0.066 0.000 1.035 296 P HA 0.123 nan 4.420 nan 0.000 0.271 296 P C -0.352 176.911 177.300 -0.061 0.000 1.216 296 P CA 0.142 63.184 63.100 -0.097 0.000 0.776 296 P CB -0.075 31.586 31.700 -0.064 0.000 0.881 297 D N 1.833 122.204 120.400 -0.049 0.000 2.583 297 D HA -0.043 4.618 4.640 0.034 0.000 0.232 297 D C 0.033 176.320 176.300 -0.021 0.000 1.128 297 D CA 0.970 54.954 54.000 -0.027 0.000 0.859 297 D CB -0.072 40.720 40.800 -0.013 0.000 1.169 297 D HN 0.307 nan 8.370 nan 0.000 0.481 298 S N 0.804 116.493 115.700 -0.018 0.000 3.419 298 S HA -0.271 4.220 4.470 0.034 0.000 0.350 298 S C -0.304 174.286 174.600 -0.015 0.000 1.128 298 S CA 0.646 58.837 58.200 -0.014 0.000 0.999 298 S CB -1.296 61.899 63.200 -0.008 0.000 0.923 298 S HN 0.677 nan 8.310 nan 0.000 0.522 299 Q N 0.603 120.391 119.800 -0.020 0.000 2.293 299 Q HA 0.422 4.782 4.340 0.034 0.000 0.261 299 Q C -0.101 175.888 176.000 -0.018 0.000 0.960 299 Q CA -0.373 55.420 55.803 -0.017 0.000 0.882 299 Q CB 1.120 29.848 28.738 -0.017 0.000 1.275 299 Q HN 0.441 nan 8.270 nan 0.000 0.445 300 N N 1.924 120.617 118.700 -0.011 0.000 2.456 300 N HA 0.390 5.150 4.740 0.034 0.000 0.296 300 N C -0.904 174.608 175.510 0.004 0.000 1.102 300 N CA -0.602 52.443 53.050 -0.008 0.000 0.924 300 N CB 1.032 39.517 38.487 -0.004 0.000 1.186 300 N HN 0.286 nan 8.380 nan 0.000 0.492 301 L N -0.681 120.550 121.223 0.013 0.000 2.375 301 L HA 0.648 5.008 4.340 0.034 0.000 0.268 301 L C 0.208 177.109 176.870 0.051 0.000 1.058 301 L CA -0.497 54.367 54.840 0.040 0.000 0.803 301 L CB 1.306 43.408 42.059 0.072 0.000 1.212 301 L HN 0.292 nan 8.230 nan 0.000 0.451 302 S N 2.294 118.025 115.700 0.050 0.000 2.449 302 S HA 0.907 5.397 4.470 0.034 0.000 0.310 302 S C -0.514 174.115 174.600 0.049 0.000 1.096 302 S CA -0.597 57.628 58.200 0.042 0.000 1.095 302 S CB 0.476 63.691 63.200 0.024 0.000 1.007 302 S HN 0.863 nan 8.310 nan 0.000 0.474 303 M N 3.295 122.925 119.600 0.050 0.000 2.578 303 M HA 0.509 5.010 4.480 0.034 0.000 0.276 303 M C -1.099 175.203 176.300 0.004 0.000 1.245 303 M CA -0.617 54.697 55.300 0.023 0.000 0.871 303 M CB 1.120 33.747 32.600 0.045 0.000 1.722 303 M HN 0.464 nan 8.290 nan 0.000 0.473 304 N N 2.237 120.916 118.700 -0.034 0.000 2.414 304 N HA 0.391 5.151 4.740 0.034 0.000 0.256 304 N C -1.843 173.639 175.510 -0.045 0.000 1.029 304 N CA -1.853 51.176 53.050 -0.036 0.000 0.948 304 N CB 1.342 39.800 38.487 -0.048 0.000 1.102 304 N HN 0.558 nan 8.380 nan 0.000 0.496 305 P HA -0.165 nan 4.420 nan 0.000 0.226 305 P C 1.206 178.483 177.300 -0.038 0.000 1.146 305 P CA 0.821 63.912 63.100 -0.015 0.000 0.773 305 P CB 0.203 31.906 31.700 0.005 0.000 0.772 306 M N -0.828 118.743 119.600 -0.049 0.000 2.296 306 M HA -0.033 4.467 4.480 0.034 0.000 0.265 306 M C 2.190 178.439 176.300 -0.085 0.000 1.064 306 M CA 0.964 56.230 55.300 -0.057 0.000 1.109 306 M CB -1.219 31.349 32.600 -0.053 0.000 1.396 306 M HN 0.022 nan 8.290 nan 0.000 0.430 307 L N -0.499 120.655 121.223 -0.114 0.000 2.127 307 L HA -0.241 4.120 4.340 0.034 0.000 0.211 307 L C 2.155 178.924 176.870 -0.169 0.000 1.089 307 L CA 1.094 55.833 54.840 -0.169 0.000 0.757 307 L CB -0.519 41.394 42.059 -0.243 0.000 0.899 307 L HN 0.305 nan 8.230 nan 0.000 0.434 308 L N -1.725 119.425 121.223 -0.122 0.000 2.253 308 L HA -0.076 4.285 4.340 0.034 0.000 0.205 308 L C 2.380 179.217 176.870 -0.055 0.000 1.078 308 L CA 0.118 54.907 54.840 -0.084 0.000 0.805 308 L CB -0.207 41.838 42.059 -0.024 0.000 0.963 308 L HN 0.194 nan 8.230 nan 0.000 0.459 309 L N 0.415 121.610 121.223 -0.047 0.000 2.042 309 L HA -0.230 4.131 4.340 0.034 0.000 0.210 309 L C 2.758 179.603 176.870 -0.041 0.000 1.076 309 L CA 2.181 57.000 54.840 -0.035 0.000 0.749 309 L CB -0.395 41.646 42.059 -0.031 0.000 0.893 309 L HN 0.448 nan 8.230 nan 0.000 0.432 310 S N -1.138 114.527 115.700 -0.059 0.000 2.465 310 S HA -0.070 4.421 4.470 0.034 0.000 0.241 310 S C 1.425 175.989 174.600 -0.061 0.000 1.000 310 S CA 0.952 59.114 58.200 -0.063 0.000 0.964 310 S CB 0.020 63.170 63.200 -0.084 0.000 0.763 310 S HN 0.652 nan 8.310 nan 0.000 0.512 311 G N 0.347 109.111 108.800 -0.060 0.000 2.370 311 G HA2 -0.124 3.856 3.960 0.034 0.000 0.174 311 G HA3 -0.124 3.856 3.960 0.034 0.000 0.174 311 G C 0.082 174.944 174.900 -0.063 0.000 1.002 311 G CA -0.594 44.477 45.100 -0.047 0.000 0.730 311 G HN 0.451 nan 8.290 nan 0.000 0.497 312 R N 0.702 121.142 120.500 -0.102 0.000 2.734 312 R HA 0.478 4.838 4.340 0.034 0.000 0.266 312 R C -0.322 175.940 176.300 -0.063 0.000 1.044 312 R CA 0.774 56.800 56.100 -0.123 0.000 1.128 312 R CB 0.367 30.550 30.300 -0.195 0.000 1.010 312 R HN 0.133 nan 8.270 nan 0.000 0.461 313 T N 1.723 116.248 114.554 -0.048 0.000 2.807 313 T HA 0.248 4.618 4.350 0.034 0.000 0.279 313 T C -1.342 173.416 174.700 0.098 0.000 0.993 313 T CA -0.457 61.660 62.100 0.028 0.000 0.970 313 T CB 0.865 69.749 68.868 0.027 0.000 0.950 313 T HN 0.389 nan 8.240 nan 0.000 0.441 314 W N 5.634 126.897 121.300 -0.062 0.000 2.600 314 W HA 0.589 5.238 4.660 -0.018 0.000 0.325 314 W C -0.676 175.811 176.519 -0.054 0.000 1.034 314 W CA -1.575 55.729 57.345 -0.068 0.000 1.226 314 W CB 0.896 30.316 29.460 -0.066 0.000 1.379 314 W HN 0.664 nan 8.180 nan 0.000 0.466 315 K N 3.726 124.201 120.400 0.125 0.000 2.533 315 K HA 0.926 5.266 4.320 0.034 0.000 0.272 315 K C -0.553 175.984 176.600 -0.105 0.000 0.985 315 K CA -1.061 55.201 56.287 -0.042 0.000 0.876 315 K CB 1.878 34.382 32.500 0.006 0.000 1.452 315 K HN 0.504 nan 8.250 nan 0.000 0.439 316 G N -0.514 108.209 108.800 -0.127 0.000 2.730 316 G HA2 0.838 4.819 3.960 0.034 0.000 0.289 316 G HA3 0.838 4.819 3.960 0.034 0.000 0.289 316 G C -1.649 173.201 174.900 -0.083 0.000 1.341 316 G CA -0.679 44.350 45.100 -0.117 0.000 0.932 316 G HN 0.812 nan 8.290 nan 0.000 0.481 317 A N -0.569 122.211 122.820 -0.068 0.000 2.599 317 A HA 0.625 4.965 4.320 0.034 0.000 0.294 317 A C -1.745 175.817 177.584 -0.037 0.000 1.055 317 A CA -0.489 51.508 52.037 -0.065 0.000 0.683 317 A CB 1.267 20.241 19.000 -0.043 0.000 1.278 317 A HN 0.637 nan 8.150 nan 0.000 0.412 318 I N 1.500 122.037 120.570 -0.054 0.000 2.404 318 I HA 0.459 4.649 4.170 0.034 0.000 0.293 318 I C 0.371 176.603 176.117 0.192 0.000 0.992 318 I CA -0.213 61.118 61.300 0.052 0.000 1.149 318 I CB 0.934 38.811 38.000 -0.205 0.000 1.315 318 I HN 0.936 nan 8.210 nan 0.000 0.446 319 F N 5.976 126.019 119.950 0.155 0.000 3.091 319 F HA -0.255 4.292 4.527 0.032 0.000 0.288 319 F C 1.339 177.213 175.800 0.124 0.000 0.907 319 F CA 0.995 59.073 58.000 0.131 0.000 1.028 319 F CB -1.190 37.704 39.000 -0.178 0.000 1.022 319 F HN 0.890 nan 8.300 nan 0.000 0.665 320 G N -0.133 108.651 108.800 -0.027 0.000 2.180 320 G HA2 0.051 4.032 3.960 0.034 0.000 0.263 320 G HA3 0.051 4.032 3.960 0.034 0.000 0.263 320 G C 2.263 176.893 174.900 -0.449 0.000 0.989 320 G CA 1.269 46.226 45.100 -0.238 0.000 0.692 320 G HN 2.341 nan 8.290 nan 0.000 0.526 321 G N -2.219 106.438 108.800 -0.238 0.000 2.176 321 G HA2 -0.174 3.806 3.960 0.034 0.000 0.253 321 G HA3 -0.174 3.806 3.960 0.034 0.000 0.253 321 G C 0.284 175.064 174.900 -0.201 0.000 0.979 321 G CA 0.381 45.349 45.100 -0.220 0.000 0.641 321 G HN 1.127 nan 8.290 nan 0.000 0.530 322 F N 1.572 121.494 119.950 -0.046 0.000 2.456 322 F HA 0.444 4.992 4.527 0.035 0.000 0.358 322 F C 1.231 177.103 175.800 0.121 0.000 1.095 322 F CA -0.375 57.617 58.000 -0.012 0.000 1.216 322 F CB 0.926 39.822 39.000 -0.174 0.000 1.125 322 F HN -0.109 nan 8.300 nan 0.000 0.549 323 K N 2.747 123.327 120.400 0.301 0.000 2.278 323 K HA 0.064 4.404 4.320 0.034 0.000 0.289 323 K C 1.276 178.012 176.600 0.226 0.000 1.080 323 K CA 0.088 56.497 56.287 0.204 0.000 0.934 323 K CB 0.553 33.137 32.500 0.140 0.000 1.093 323 K HN 0.843 nan 8.250 nan 0.000 0.459 324 S N 3.409 119.245 115.700 0.227 0.000 2.401 324 S HA -0.355 4.135 4.470 0.034 0.000 0.236 324 S C 1.944 176.610 174.600 0.111 0.000 1.058 324 S CA 1.715 60.029 58.200 0.190 0.000 1.151 324 S CB -0.234 62.911 63.200 -0.093 0.000 1.049 324 S HN 0.640 nan 8.310 nan 0.000 0.432 325 K N 1.252 121.681 120.400 0.049 0.000 2.097 325 K HA -0.116 4.225 4.320 0.034 0.000 0.206 325 K C 1.697 178.327 176.600 0.051 0.000 1.049 325 K CA 1.799 58.107 56.287 0.035 0.000 0.933 325 K CB -0.392 32.118 32.500 0.016 0.000 0.717 325 K HN 0.437 nan 8.250 nan 0.000 0.442 326 D N -0.714 119.727 120.400 0.068 0.000 2.091 326 D HA -0.060 4.600 4.640 0.034 0.000 0.199 326 D C 1.929 178.267 176.300 0.064 0.000 0.980 326 D CA 1.410 55.451 54.000 0.067 0.000 0.831 326 D CB -0.292 40.558 40.800 0.083 0.000 0.987 326 D HN 0.094 nan 8.370 nan 0.000 0.460 327 S N 0.071 115.818 115.700 0.078 0.000 2.355 327 S HA -0.088 4.403 4.470 0.034 0.000 0.222 327 S C 2.373 176.936 174.600 -0.061 0.000 1.031 327 S CA 0.468 58.660 58.200 -0.013 0.000 0.993 327 S CB -0.402 62.751 63.200 -0.078 0.000 0.859 327 S HN 0.040 nan 8.310 nan 0.000 0.453 328 V N 3.120 123.045 119.914 0.017 0.000 2.250 328 V HA -0.196 3.945 4.120 0.034 0.000 0.253 328 V C -0.633 175.482 176.094 0.034 0.000 1.065 328 V CA 2.129 64.455 62.300 0.043 0.000 1.039 328 V CB -1.730 30.157 31.823 0.107 0.000 0.647 328 V HN 0.348 nan 8.190 nan 0.000 0.446 329 P HA -0.126 nan 4.420 nan 0.000 0.216 329 P C 1.616 178.939 177.300 0.038 0.000 1.153 329 P CA 1.404 64.525 63.100 0.035 0.000 0.848 329 P CB -0.062 31.656 31.700 0.031 0.000 0.787 330 K N -0.581 119.838 120.400 0.033 0.000 2.057 330 K HA -0.066 4.274 4.320 0.034 0.000 0.207 330 K C 2.064 178.705 176.600 0.069 0.000 1.049 330 K CA 1.113 57.426 56.287 0.043 0.000 0.931 330 K CB -0.752 31.773 32.500 0.042 0.000 0.714 330 K HN 0.151 nan 8.250 nan 0.000 0.440 331 L N 0.683 121.939 121.223 0.054 0.000 2.131 331 L HA -0.164 4.196 4.340 0.034 0.000 0.210 331 L C 2.282 179.295 176.870 0.239 0.000 1.092 331 L CA 0.710 55.643 54.840 0.154 0.000 0.759 331 L CB -0.276 41.797 42.059 0.023 0.000 0.903 331 L HN -0.003 nan 8.230 nan 0.000 0.435 332 V N -0.282 119.712 119.914 0.133 0.000 2.453 332 V HA -0.203 3.938 4.120 0.034 0.000 0.247 332 V C 2.667 178.819 176.094 0.096 0.000 1.048 332 V CA 1.591 63.964 62.300 0.122 0.000 1.049 332 V CB -0.532 31.334 31.823 0.071 0.000 0.672 332 V HN 0.457 nan 8.190 nan 0.000 0.457 333 A N -0.095 122.759 122.820 0.057 0.000 1.933 333 A HA -0.230 4.110 4.320 0.034 0.000 0.218 333 A C 1.939 179.503 177.584 -0.034 0.000 1.175 333 A CA 1.970 54.015 52.037 0.014 0.000 0.628 333 A CB -0.509 18.502 19.000 0.018 0.000 0.814 333 A HN 0.539 nan 8.150 nan 0.000 0.444 334 D N -1.195 119.200 120.400 -0.008 0.000 2.183 334 D HA -0.085 4.575 4.640 0.034 0.000 0.203 334 D C 1.550 177.610 176.300 -0.399 0.000 0.969 334 D CA 0.927 54.877 54.000 -0.085 0.000 0.842 334 D CB -0.428 40.443 40.800 0.117 0.000 0.957 334 D HN 0.466 nan 8.370 nan 0.000 0.484 335 F N 1.570 121.126 119.950 -0.656 0.000 2.102 335 F HA -0.207 4.341 4.527 0.034 0.000 0.298 335 F C 2.150 177.651 175.800 -0.498 0.000 1.105 335 F CA 1.286 58.706 58.000 -0.966 0.000 1.239 335 F CB -0.221 38.393 39.000 -0.643 0.000 0.991 335 F HN -0.198 nan 8.300 nan 0.000 0.474 336 M N 0.660 120.019 119.600 -0.402 0.000 2.080 336 M HA -0.176 4.324 4.480 0.034 0.000 0.260 336 M C 2.367 178.443 176.300 -0.374 0.000 1.068 336 M CA 1.809 56.892 55.300 -0.361 0.000 1.109 336 M CB -1.986 30.532 32.600 -0.137 0.000 1.342 336 M HN 0.317 nan 8.290 nan 0.000 0.405 337 A N -0.116 122.532 122.820 -0.288 0.000 2.264 337 A HA -0.074 4.267 4.320 0.034 0.000 0.207 337 A C 0.969 178.390 177.584 -0.272 0.000 1.196 337 A CA 0.537 52.440 52.037 -0.223 0.000 0.778 337 A CB -0.581 18.335 19.000 -0.140 0.000 0.779 337 A HN 0.562 nan 8.150 nan 0.000 0.483 338 K N -1.609 118.530 120.400 -0.436 0.000 3.209 338 K HA -0.192 4.148 4.320 0.034 0.000 0.289 338 K C 0.421 176.839 176.600 -0.303 0.000 1.191 338 K CA 1.030 57.059 56.287 -0.430 0.000 0.851 338 K CB -1.280 31.041 32.500 -0.298 0.000 1.242 338 K HN 0.458 nan 8.250 nan 0.000 0.480 339 K N 0.166 120.384 120.400 -0.303 0.000 2.209 339 K HA -0.053 4.287 4.320 0.034 0.000 0.204 339 K C 1.103 177.732 176.600 0.050 0.000 1.048 339 K CA 1.377 57.611 56.287 -0.088 0.000 0.940 339 K CB -0.244 32.268 32.500 0.019 0.000 0.729 339 K HN 0.465 nan 8.250 nan 0.000 0.451 340 F N -2.655 117.260 119.950 -0.058 0.000 2.686 340 F HA 0.679 5.227 4.527 0.035 0.000 0.311 340 F C -1.389 174.375 175.800 -0.060 0.000 1.128 340 F CA -1.998 55.973 58.000 -0.047 0.000 0.946 340 F CB 0.918 39.858 39.000 -0.100 0.000 1.336 340 F HN -0.212 nan 8.300 nan 0.000 0.457 341 A N 1.577 124.547 122.820 0.250 0.000 2.365 341 A HA 0.766 5.107 4.320 0.034 0.000 0.318 341 A C -0.475 177.236 177.584 0.212 0.000 1.091 341 A CA -0.770 51.385 52.037 0.196 0.000 0.763 341 A CB 1.321 20.381 19.000 0.101 0.000 1.248 341 A HN 0.991 nan 8.150 nan 0.000 0.442 342 L N 0.475 121.824 121.223 0.210 0.000 2.515 342 L HA 0.060 4.420 4.340 0.034 0.000 0.223 342 L C 1.324 178.219 176.870 0.043 0.000 1.079 342 L CA 0.161 55.013 54.840 0.020 0.000 0.857 342 L CB -0.116 41.824 42.059 -0.199 0.000 1.050 342 L HN 0.742 nan 8.230 nan 0.000 0.476 343 D N 1.248 121.696 120.400 0.080 0.000 2.149 343 D HA -0.176 4.484 4.640 0.034 0.000 0.194 343 D C -0.512 175.813 176.300 0.042 0.000 1.001 343 D CA 1.619 55.651 54.000 0.052 0.000 0.849 343 D CB -1.086 39.746 40.800 0.053 0.000 0.939 343 D HN 0.261 nan 8.370 nan 0.000 0.449 344 P HA -0.062 nan 4.420 nan 0.000 0.221 344 P C 1.629 178.961 177.300 0.053 0.000 1.145 344 P CA 0.656 63.788 63.100 0.052 0.000 0.795 344 P CB -0.036 31.705 31.700 0.069 0.000 0.775 345 L N -1.623 119.635 121.223 0.058 0.000 2.179 345 L HA 0.007 4.367 4.340 0.034 0.000 0.208 345 L C 1.125 178.019 176.870 0.041 0.000 1.096 345 L CA 0.429 55.304 54.840 0.059 0.000 0.779 345 L CB -0.529 41.573 42.059 0.071 0.000 0.922 345 L HN -0.088 nan 8.230 nan 0.000 0.443 346 I N 0.878 121.463 120.570 0.025 0.000 2.347 346 I HA -0.032 4.158 4.170 0.034 0.000 0.294 346 I C 1.382 177.500 176.117 0.001 0.000 1.090 346 I CA 0.004 61.313 61.300 0.015 0.000 1.314 346 I CB 0.992 38.993 38.000 0.003 0.000 1.423 346 I HN 0.148 nan 8.210 nan 0.000 0.503 347 T N 0.722 115.289 114.554 0.021 0.000 3.015 347 T HA 0.179 4.549 4.350 0.034 0.000 0.250 347 T C 0.400 174.937 174.700 -0.271 0.000 1.057 347 T CA 0.264 62.325 62.100 -0.065 0.000 1.066 347 T CB 0.027 68.916 68.868 0.035 0.000 0.959 347 T HN 0.522 nan 8.240 nan 0.000 0.488 348 H N -0.466 118.586 119.070 -0.030 0.000 2.974 348 H HA 0.711 5.287 4.556 0.034 0.000 0.366 348 H C -1.544 173.757 175.328 -0.044 0.000 1.155 348 H CA -0.765 55.260 56.048 -0.038 0.000 1.186 348 H CB 2.321 32.054 29.762 -0.048 0.000 1.799 348 H HN 0.051 nan 8.280 nan 0.000 0.541 349 V N 4.047 124.004 119.914 0.071 0.000 2.577 349 V HA 0.506 4.646 4.120 0.034 0.000 0.303 349 V C -0.683 175.416 176.094 0.008 0.000 1.042 349 V CA -0.619 61.693 62.300 0.020 0.000 0.872 349 V CB 1.568 33.392 31.823 0.002 0.000 0.998 349 V HN 0.500 nan 8.190 nan 0.000 0.423 350 L N 5.492 126.700 121.223 -0.025 0.000 2.376 350 L HA 0.655 5.016 4.340 0.034 0.000 0.258 350 L C -2.671 174.156 176.870 -0.072 0.000 1.013 350 L CA -1.968 52.844 54.840 -0.046 0.000 0.822 350 L CB 3.354 45.372 42.059 -0.069 0.000 1.388 350 L HN 0.377 nan 8.230 nan 0.000 0.413 351 P HA 0.037 nan 4.420 nan 0.000 0.278 351 P C 0.595 177.823 177.300 -0.119 0.000 1.238 351 P CA -0.333 62.721 63.100 -0.076 0.000 0.794 351 P CB 0.840 32.513 31.700 -0.047 0.000 0.955 352 F N 3.202 122.926 119.950 -0.377 0.000 2.111 352 F HA -0.281 4.266 4.527 0.033 0.000 0.300 352 F C 1.652 177.267 175.800 -0.309 0.000 1.088 352 F CA 2.114 59.813 58.000 -0.502 0.000 1.243 352 F CB -0.863 37.670 39.000 -0.778 0.000 0.996 352 F HN 0.296 nan 8.300 nan 0.000 0.483 353 E N 0.056 120.044 120.200 -0.355 0.000 2.267 353 E HA -0.171 4.199 4.350 0.034 0.000 0.197 353 E C 1.551 177.968 176.600 -0.306 0.000 0.998 353 E CA 1.149 57.326 56.400 -0.371 0.000 0.830 353 E CB -0.261 29.343 29.700 -0.162 0.000 0.751 353 E HN 0.247 nan 8.360 nan 0.000 0.491 354 K N 0.380 120.634 120.400 -0.243 0.000 2.469 354 K HA 0.139 4.479 4.320 0.034 0.000 0.201 354 K C 1.552 178.030 176.600 -0.202 0.000 1.028 354 K CA -0.087 56.094 56.287 -0.177 0.000 1.170 354 K CB -0.090 32.337 32.500 -0.122 0.000 0.874 354 K HN 0.257 nan 8.250 nan 0.000 0.507 355 I N 1.322 121.699 120.570 -0.321 0.000 2.185 355 I HA -0.414 3.776 4.170 0.034 0.000 0.246 355 I C 1.485 177.562 176.117 -0.067 0.000 1.088 355 I CA 1.490 62.601 61.300 -0.315 0.000 1.347 355 I CB 0.117 37.756 38.000 -0.602 0.000 1.041 355 I HN 0.250 nan 8.210 nan 0.000 0.415 356 N N 0.696 119.369 118.700 -0.045 0.000 2.166 356 N HA -0.222 4.538 4.740 0.034 0.000 0.186 356 N C 1.679 177.232 175.510 0.072 0.000 1.019 356 N CA 1.586 54.681 53.050 0.074 0.000 0.856 356 N CB -0.217 38.286 38.487 0.027 0.000 0.993 356 N HN 0.516 nan 8.380 nan 0.000 0.426 357 E N -0.130 120.065 120.200 -0.008 0.000 2.208 357 E HA 0.004 4.374 4.350 0.034 0.000 0.193 357 E C 2.021 178.584 176.600 -0.060 0.000 0.988 357 E CA 0.786 57.167 56.400 -0.031 0.000 0.828 357 E CB -0.365 29.301 29.700 -0.056 0.000 0.763 357 E HN 0.355 nan 8.360 nan 0.000 0.478 358 G N -0.036 108.712 108.800 -0.086 0.000 2.418 358 G HA2 -0.245 3.735 3.960 0.034 0.000 0.217 358 G HA3 -0.245 3.735 3.960 0.034 0.000 0.217 358 G C 1.197 175.974 174.900 -0.204 0.000 1.158 358 G CA 0.395 45.383 45.100 -0.187 0.000 0.771 358 G HN 0.174 nan 8.290 nan 0.000 0.545 359 F N 1.246 121.135 119.950 -0.102 0.000 2.259 359 F HA 0.045 4.592 4.527 0.033 0.000 0.298 359 F C 2.420 178.198 175.800 -0.036 0.000 1.088 359 F CA 1.192 59.169 58.000 -0.039 0.000 1.358 359 F CB 0.129 39.154 39.000 0.040 0.000 1.040 359 F HN 0.078 nan 8.300 nan 0.000 0.505 360 D N 0.109 120.578 120.400 0.114 0.000 2.178 360 D HA -0.107 4.554 4.640 0.034 0.000 0.202 360 D C 2.403 178.690 176.300 -0.022 0.000 0.974 360 D CA 0.940 54.966 54.000 0.044 0.000 0.841 360 D CB -0.218 40.593 40.800 0.018 0.000 0.953 360 D HN 0.285 nan 8.370 nan 0.000 0.478 361 L N 0.333 121.501 121.223 -0.092 0.000 2.141 361 L HA -0.139 4.222 4.340 0.034 0.000 0.209 361 L C 2.350 179.147 176.870 -0.122 0.000 1.094 361 L CA 0.280 55.019 54.840 -0.168 0.000 0.763 361 L CB -0.128 41.716 42.059 -0.359 0.000 0.908 361 L HN 0.062 nan 8.230 nan 0.000 0.437 362 L N -0.026 121.135 121.223 -0.103 0.000 2.072 362 L HA -0.133 4.227 4.340 0.034 0.000 0.205 362 L C 2.640 179.505 176.870 -0.009 0.000 1.079 362 L CA 1.660 56.457 54.840 -0.071 0.000 0.752 362 L CB -0.416 41.577 42.059 -0.110 0.000 0.906 362 L HN 0.076 nan 8.230 nan 0.000 0.436 363 R N -0.742 119.772 120.500 0.024 0.000 2.148 363 R HA -0.044 4.317 4.340 0.034 0.000 0.223 363 R C 2.199 178.512 176.300 0.021 0.000 1.088 363 R CA 1.234 57.359 56.100 0.042 0.000 0.985 363 R CB -0.494 29.846 30.300 0.066 0.000 0.880 363 R HN 0.597 nan 8.270 nan 0.000 0.451 364 S N -0.679 115.022 115.700 0.002 0.000 2.496 364 S HA 0.091 4.582 4.470 0.034 0.000 0.224 364 S C 1.519 176.117 174.600 -0.004 0.000 0.996 364 S CA 0.422 58.621 58.200 -0.003 0.000 0.927 364 S CB 0.468 63.660 63.200 -0.015 0.000 0.774 364 S HN 0.493 nan 8.310 nan 0.000 0.524 365 G N 1.061 109.857 108.800 -0.006 0.000 2.141 365 G HA2 -0.253 3.727 3.960 0.034 0.000 0.242 365 G HA3 -0.253 3.727 3.960 0.034 0.000 0.242 365 G C 0.448 175.347 174.900 -0.002 0.000 0.982 365 G CA 0.378 45.477 45.100 -0.002 0.000 0.662 365 G HN 0.559 nan 8.290 nan 0.000 0.527 366 E N -0.034 120.161 120.200 -0.009 0.000 2.299 366 E HA 0.147 4.517 4.350 0.034 0.000 0.193 366 E C 1.610 178.254 176.600 0.073 0.000 0.998 366 E CA 0.854 57.266 56.400 0.020 0.000 0.851 366 E CB 0.141 29.841 29.700 -0.001 0.000 0.795 366 E HN 0.705 nan 8.360 nan 0.000 0.492 367 S N -0.810 114.896 115.700 0.010 0.000 2.704 367 S HA 0.404 4.895 4.470 0.034 0.000 0.305 367 S C 0.539 175.168 174.600 0.048 0.000 1.107 367 S CA -0.916 57.323 58.200 0.066 0.000 0.993 367 S CB 1.535 64.692 63.200 -0.071 0.000 1.110 367 S HN -0.117 nan 8.310 nan 0.000 0.534 368 I N -0.315 120.297 120.570 0.072 0.000 4.791 368 I HA 0.411 4.601 4.170 0.034 0.000 0.235 368 I C 0.347 176.480 176.117 0.026 0.000 1.007 368 I CA 0.251 61.581 61.300 0.049 0.000 1.764 368 I CB -0.576 37.460 38.000 0.060 0.000 1.526 368 I HN 0.497 nan 8.210 nan 0.000 0.462 369 R N 1.281 121.804 120.500 0.038 0.000 2.437 369 R HA 0.489 4.850 4.340 0.034 0.000 0.310 369 R C -1.035 175.276 176.300 0.019 0.000 0.955 369 R CA -0.292 55.813 56.100 0.009 0.000 0.851 369 R CB 1.516 31.825 30.300 0.015 0.000 1.161 369 R HN 0.186 nan 8.270 nan 0.000 0.446 370 T N 4.273 118.806 114.554 -0.035 0.000 2.771 370 T HA 0.463 4.834 4.350 0.034 0.000 0.281 370 T C 0.388 175.058 174.700 -0.050 0.000 0.982 370 T CA -0.497 61.584 62.100 -0.031 0.000 0.978 370 T CB 0.901 69.697 68.868 -0.119 0.000 0.930 370 T HN 0.188 nan 8.240 nan 0.000 0.447 371 I N 3.972 124.529 120.570 -0.021 0.000 2.385 371 I HA 0.405 4.595 4.170 0.034 0.000 0.294 371 I C -0.001 176.093 176.117 -0.039 0.000 0.988 371 I CA -0.924 60.366 61.300 -0.018 0.000 1.265 371 I CB 1.170 39.168 38.000 -0.003 0.000 1.388 371 I HN 0.481 nan 8.210 nan 0.000 0.480 372 L N 5.361 126.557 121.223 -0.045 0.000 2.322 372 L HA 0.454 4.815 4.340 0.034 0.000 0.281 372 L C 0.253 177.042 176.870 -0.134 0.000 1.014 372 L CA -0.550 54.222 54.840 -0.114 0.000 0.815 372 L CB 1.909 43.873 42.059 -0.158 0.000 1.247 372 L HN 0.663 nan 8.230 nan 0.000 0.421 373 T N -0.945 113.520 114.554 -0.148 0.000 2.824 373 T HA 0.650 5.020 4.350 0.034 0.000 0.280 373 T C -0.293 174.294 174.700 -0.187 0.000 0.995 373 T CA -0.546 61.504 62.100 -0.083 0.000 1.009 373 T CB 1.201 70.064 68.868 -0.009 0.000 0.955 373 T HN 0.092 nan 8.240 nan 0.000 0.452 374 F N 0.000 119.931 119.950 -0.032 0.000 2.286 374 F HA 0.000 4.547 4.527 0.033 0.000 0.279 374 F CA 0.000 57.964 58.000 -0.060 0.000 1.383 374 F CB 0.000 38.884 39.000 -0.193 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574