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 3feo_1_A DATA FIRST_RESID 12 DATA SEQUENCE FSWGNYINSN SFIAAPVTCF KHAPMGTCWG DISENVRVEV PNTDCXXXXK DATA SEQUENCE VFWIAGIVKL AGYNALLRYE GFENDSGLDF WCNICGSDIH PVGWCAASGK DATA SEQUENCE PLVPPRTIQH KYTNWKAFLV KRLTGAKTLP PDFSQKVSES MQYPFKPCMR DATA SEQUENCE VEVVDKRHLC RTRVAVVESV IGGRLRLVYE ESEDRTDDFW CHMHSPLIHH DATA SEQUENCE IGWSRSIGHR FKXXXXXXXX XGHFDTPPHL FAKVKEVDQS GEWFKEGMKL DATA SEQUENCE EAIDPLNLST ICVATIRKVL ADGFLMIGID GSEAXDGSDW FCYHATSPSI DATA SEQUENCE FPVGFCEINM IELTPPRGYT KLPFKWFDYL RETGSIAAPV KLFNKDVPNH DATA SEQUENCE GFRVGMKLEA VDLMEPRLIC VATVTRIIHR LLRIHFDGWE EEYDQWVDCE DATA SEQUENCE SPDLYPVGWC QLTGYQLQPP A 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.721 175.800 -0.131 0.000 0.967 12 F CA 0.000 57.914 58.000 -0.144 0.000 1.383 12 F CB 0.000 38.858 39.000 -0.237 0.000 1.145 13 S N 4.228 119.301 115.700 -1.046 0.000 2.532 13 S HA 0.414 4.883 4.470 -0.001 0.000 0.299 13 S C 0.175 174.056 174.600 -1.200 0.000 1.105 13 S CA -0.826 56.867 58.200 -0.844 0.000 1.018 13 S CB 0.641 63.624 63.200 -0.361 0.000 1.021 13 S HN 0.920 nan 8.310 nan 0.000 0.483 14 W N 2.522 123.297 121.300 -0.874 0.000 2.321 14 W HA -0.091 4.568 4.660 -0.002 0.000 0.306 14 W C 2.212 178.402 176.519 -0.550 0.000 1.217 14 W CA 1.379 58.437 57.345 -0.477 0.000 1.257 14 W CB 0.075 29.399 29.460 -0.227 0.000 1.145 14 W HN 0.908 nan 8.180 nan 0.000 0.509 15 G N 0.299 108.703 108.800 -0.661 0.000 2.480 15 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.216 15 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.216 15 G C 1.357 176.036 174.900 -0.370 0.000 1.200 15 G CA 1.524 45.754 45.100 -1.450 0.000 0.782 15 G HN 0.162 nan 8.290 nan 0.000 0.554 16 N N -0.272 118.331 118.700 -0.162 0.000 2.120 16 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 16 N C 1.855 177.415 175.510 0.085 0.000 1.024 16 N CA 1.101 54.164 53.050 0.022 0.000 0.852 16 N CB -0.674 37.805 38.487 -0.014 0.000 1.003 16 N HN 0.387 nan 8.380 nan 0.000 0.424 17 Y N 1.510 121.754 120.300 -0.093 0.000 2.081 17 Y HA -0.123 4.426 4.550 -0.001 0.000 0.280 17 Y C 2.240 178.262 175.900 0.203 0.000 1.163 17 Y CA 1.271 59.433 58.100 0.103 0.000 1.135 17 Y CB -0.616 37.966 38.460 0.203 0.000 0.970 17 Y HN -0.027 nan 8.280 nan 0.000 0.498 18 I N 0.084 120.829 120.570 0.292 0.000 2.315 18 I HA -0.335 3.834 4.170 -0.001 0.000 0.248 18 I C 2.030 178.210 176.117 0.106 0.000 1.117 18 I CA 1.793 63.246 61.300 0.256 0.000 1.404 18 I CB -0.459 37.685 38.000 0.239 0.000 1.071 18 I HN 0.291 nan 8.210 nan 0.000 0.419 19 N N -0.242 118.551 118.700 0.155 0.000 2.142 19 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 19 N C 1.898 177.407 175.510 -0.002 0.000 1.023 19 N CA 1.364 54.495 53.050 0.136 0.000 0.852 19 N CB -0.018 38.612 38.487 0.238 0.000 0.998 19 N HN 0.164 nan 8.380 nan 0.000 0.424 20 S N 0.859 116.537 115.700 -0.037 0.000 2.370 20 S HA -0.107 4.362 4.470 -0.001 0.000 0.226 20 S C 1.088 175.555 174.600 -0.222 0.000 1.033 20 S CA 1.338 59.486 58.200 -0.086 0.000 1.011 20 S CB -0.259 62.910 63.200 -0.051 0.000 0.852 20 S HN 0.425 nan 8.310 nan 0.000 0.457 21 N N 0.143 118.559 118.700 -0.473 0.000 2.203 21 N HA 0.228 4.967 4.740 -0.001 0.000 0.207 21 N C -0.371 174.763 175.510 -0.627 0.000 1.130 21 N CA 0.145 52.740 53.050 -0.759 0.000 0.861 21 N CB 0.583 38.024 38.487 -1.743 0.000 1.005 21 N HN 0.049 nan 8.380 nan 0.000 0.507 22 S N 0.410 115.919 115.700 -0.318 0.000 3.614 22 S HA -0.198 4.272 4.470 -0.001 0.000 0.360 22 S C -0.218 174.375 174.600 -0.012 0.000 1.023 22 S CA 0.421 58.553 58.200 -0.113 0.000 1.114 22 S CB -1.829 61.330 63.200 -0.068 0.000 0.907 22 S HN 0.264 nan 8.310 nan 0.000 0.470 23 F N 0.689 120.647 119.950 0.014 0.000 2.380 23 F HA 0.639 5.165 4.527 -0.001 0.000 0.325 23 F C 1.022 176.858 175.800 0.060 0.000 1.136 23 F CA -1.654 56.360 58.000 0.024 0.000 1.171 23 F CB 0.466 39.468 39.000 0.004 0.000 1.230 23 F HN 0.114 nan 8.300 nan 0.000 0.554 24 I N 1.443 122.179 120.570 0.277 0.000 2.465 24 I HA 0.533 4.703 4.170 -0.001 0.000 0.291 24 I C -0.491 175.688 176.117 0.103 0.000 1.014 24 I CA -0.863 60.534 61.300 0.161 0.000 1.093 24 I CB 1.730 39.805 38.000 0.124 0.000 1.267 24 I HN 0.606 nan 8.210 nan 0.000 0.431 25 A N 4.699 127.559 122.820 0.067 0.000 2.301 25 A HA 0.815 5.134 4.320 -0.001 0.000 0.312 25 A C 0.210 177.813 177.584 0.033 0.000 1.182 25 A CA -0.583 51.456 52.037 0.002 0.000 0.826 25 A CB 0.909 19.860 19.000 -0.082 0.000 1.134 25 A HN 0.836 nan 8.150 nan 0.000 0.501 26 A N 4.569 127.434 122.820 0.075 0.000 2.566 26 A HA 0.473 4.793 4.320 -0.001 0.000 0.245 26 A C -1.954 175.653 177.584 0.038 0.000 1.056 26 A CA -0.673 51.388 52.037 0.041 0.000 0.757 26 A CB -0.621 18.465 19.000 0.143 0.000 0.979 26 A HN 0.647 nan 8.150 nan 0.000 0.508 27 P HA 0.062 nan 4.420 nan 0.000 0.271 27 P C 1.099 178.335 177.300 -0.107 0.000 1.218 27 P CA -0.286 62.792 63.100 -0.036 0.000 0.780 27 P CB 0.789 32.491 31.700 0.003 0.000 0.901 28 V N 2.474 122.156 119.914 -0.386 0.000 2.453 28 V HA -0.239 3.880 4.120 -0.001 0.000 0.252 28 V C 2.544 178.475 176.094 -0.272 0.000 1.068 28 V CA 2.529 64.451 62.300 -0.630 0.000 1.070 28 V CB -1.713 29.025 31.823 -1.809 0.000 0.664 28 V HN 0.648 nan 8.190 nan 0.000 0.461 29 T N -1.259 113.144 114.554 -0.253 0.000 2.869 29 T HA -0.244 4.105 4.350 -0.001 0.000 0.270 29 T C 1.606 176.179 174.700 -0.212 0.000 1.082 29 T CA 1.771 63.806 62.100 -0.108 0.000 1.123 29 T CB -0.526 68.351 68.868 0.015 0.000 0.856 29 T HN 0.653 nan 8.240 nan 0.000 0.499 30 C N 0.564 119.597 119.300 -0.445 0.000 2.539 30 C HA 0.241 4.700 4.460 -0.001 0.000 0.271 30 C C 0.441 174.977 174.990 -0.757 0.000 1.412 30 C CA -0.606 57.885 59.018 -0.879 0.000 1.729 30 C CB -1.662 24.918 27.740 -1.935 0.000 1.739 30 C HN 0.420 nan 8.230 nan 0.000 0.570 31 F N 0.216 120.047 119.950 -0.199 0.000 2.550 31 F HA 0.381 4.907 4.527 -0.002 0.000 0.348 31 F C 1.232 176.903 175.800 -0.216 0.000 1.219 31 F CA -0.385 57.504 58.000 -0.184 0.000 1.203 31 F CB -0.116 38.683 39.000 -0.335 0.000 1.436 31 F HN -0.029 nan 8.300 nan 0.000 0.541 32 K N 0.458 120.910 120.400 0.087 0.000 2.211 32 K HA -0.188 4.132 4.320 -0.001 0.000 0.204 32 K C 1.666 178.342 176.600 0.127 0.000 1.047 32 K CA 2.170 58.515 56.287 0.097 0.000 0.935 32 K CB -1.320 31.248 32.500 0.114 0.000 0.728 32 K HN 0.818 nan 8.250 nan 0.000 0.452 33 H N -1.263 117.889 119.070 0.137 0.000 2.535 33 H HA 0.442 4.998 4.556 -0.001 0.000 0.273 33 H C 0.949 176.420 175.328 0.239 0.000 0.983 33 H CA 0.430 56.586 56.048 0.180 0.000 1.238 33 H CB -0.546 29.214 29.762 -0.003 0.000 1.412 33 H HN 0.405 nan 8.280 nan 0.000 0.562 34 A N 2.348 124.923 122.820 -0.408 0.000 2.332 34 A HA 0.353 4.672 4.320 -0.001 0.000 0.258 34 A C -2.206 175.507 177.584 0.215 0.000 1.087 34 A CA -1.482 50.554 52.037 -0.000 0.000 0.802 34 A CB -0.057 18.897 19.000 -0.077 0.000 1.042 34 A HN 0.157 nan 8.150 nan 0.000 0.489 35 P HA 0.021 nan 4.420 nan 0.000 0.258 35 P C 0.207 177.671 177.300 0.273 0.000 1.172 35 P CA 0.761 64.035 63.100 0.289 0.000 0.762 35 P CB 0.091 31.930 31.700 0.233 0.000 0.764 36 M N 1.106 120.831 119.600 0.208 0.000 2.961 36 M HA -0.157 4.322 4.480 -0.001 0.000 0.198 36 M C 1.435 177.837 176.300 0.171 0.000 0.610 36 M CA 1.415 56.856 55.300 0.235 0.000 0.755 36 M CB -2.907 29.920 32.600 0.378 0.000 2.707 36 M HN 0.544 nan 8.290 nan 0.000 0.299 37 G N -0.196 108.654 108.800 0.083 0.000 2.501 37 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.220 37 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.220 37 G C 1.247 176.201 174.900 0.089 0.000 1.114 37 G CA 1.771 46.884 45.100 0.021 0.000 0.757 37 G HN 0.556 nan 8.290 nan 0.000 0.559 38 T N -0.978 113.659 114.554 0.138 0.000 3.054 38 T HA 0.112 4.461 4.350 -0.001 0.000 0.255 38 T C 0.993 175.800 174.700 0.179 0.000 1.035 38 T CA 0.067 62.253 62.100 0.142 0.000 0.941 38 T CB 0.262 69.204 68.868 0.123 0.000 1.026 38 T HN 0.296 nan 8.240 nan 0.000 0.533 39 C N 0.686 120.136 119.300 0.249 0.000 2.741 39 C HA 0.377 4.836 4.460 -0.001 0.000 0.267 39 C C 1.219 176.447 174.990 0.395 0.000 1.549 39 C CA -1.441 57.742 59.018 0.275 0.000 1.772 39 C CB -1.515 26.372 27.740 0.246 0.000 2.962 39 C HN 0.692 nan 8.230 nan 0.000 0.514 40 W N 0.989 122.356 121.300 0.112 0.000 3.127 40 W HA 0.193 4.853 4.660 -0.001 0.000 0.344 40 W C 1.442 177.991 176.519 0.050 0.000 1.151 40 W CA 0.385 57.792 57.345 0.103 0.000 1.765 40 W CB 0.278 29.781 29.460 0.071 0.000 1.085 40 W HN 0.535 nan 8.180 nan 0.000 0.596 41 G N 0.563 109.454 108.800 0.153 0.000 2.498 41 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.219 41 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.219 41 G C 0.737 175.623 174.900 -0.023 0.000 1.119 41 G CA 1.425 46.567 45.100 0.071 0.000 0.766 41 G HN 0.321 nan 8.290 nan 0.000 0.552 42 D N 0.156 120.506 120.400 -0.084 0.000 2.538 42 D HA 0.521 5.160 4.640 -0.001 0.000 0.231 42 D C 0.154 176.296 176.300 -0.265 0.000 1.229 42 D CA -0.477 53.443 54.000 -0.133 0.000 0.828 42 D CB 0.215 40.961 40.800 -0.091 0.000 1.035 42 D HN 0.071 nan 8.370 nan 0.000 0.495 43 I N 0.970 121.291 120.570 -0.415 0.000 2.359 43 I HA 0.754 4.923 4.170 -0.001 0.000 0.294 43 I C 0.669 176.562 176.117 -0.373 0.000 0.987 43 I CA -1.372 59.572 61.300 -0.595 0.000 1.225 43 I CB 0.500 37.743 38.000 -1.261 0.000 1.366 43 I HN 0.302 nan 8.210 nan 0.000 0.466 44 S N 3.070 118.608 115.700 -0.269 0.000 2.595 44 S HA 0.646 5.115 4.470 -0.001 0.000 0.270 44 S C -0.093 174.430 174.600 -0.128 0.000 1.145 44 S CA -0.360 57.752 58.200 -0.146 0.000 0.825 44 S CB 0.604 63.737 63.200 -0.110 0.000 1.107 44 S HN 0.714 nan 8.310 nan 0.000 0.461 45 E N 1.446 121.597 120.200 -0.082 0.000 2.565 45 E HA 0.290 4.639 4.350 -0.001 0.000 0.268 45 E C 0.834 177.382 176.600 -0.087 0.000 1.000 45 E CA 0.582 56.936 56.400 -0.077 0.000 0.964 45 E CB -0.642 29.029 29.700 -0.048 0.000 0.955 45 E HN 1.369 nan 8.360 nan 0.000 0.459 46 N N -1.326 117.321 118.700 -0.088 0.000 2.732 46 N HA -0.177 4.562 4.740 -0.001 0.000 0.250 46 N C 0.170 175.619 175.510 -0.101 0.000 1.097 46 N CA 0.951 53.951 53.050 -0.083 0.000 0.812 46 N CB -2.048 36.403 38.487 -0.061 0.000 1.148 46 N HN 0.511 nan 8.380 nan 0.000 0.572 47 V N 1.080 120.916 119.914 -0.131 0.000 2.655 47 V HA 0.022 4.141 4.120 -0.001 0.000 0.300 47 V C 1.162 177.171 176.094 -0.143 0.000 1.044 47 V CA 0.410 62.616 62.300 -0.157 0.000 1.095 47 V CB 0.614 32.305 31.823 -0.220 0.000 0.952 47 V HN 0.162 nan 8.190 nan 0.000 0.485 48 R N 3.008 123.431 120.500 -0.128 0.000 2.668 48 R HA 0.796 5.135 4.340 -0.001 0.000 0.279 48 R C -0.836 175.396 176.300 -0.114 0.000 0.976 48 R CA -0.492 55.542 56.100 -0.110 0.000 0.978 48 R CB 1.987 32.232 30.300 -0.092 0.000 1.133 48 R HN 0.661 nan 8.270 nan 0.000 0.484 49 V N -2.266 117.595 119.914 -0.087 0.000 3.130 49 V HA 0.521 4.640 4.120 -0.001 0.000 0.310 49 V C -0.803 175.296 176.094 0.009 0.000 1.158 49 V CA -1.177 61.084 62.300 -0.065 0.000 1.029 49 V CB 2.266 34.038 31.823 -0.086 0.000 1.057 49 V HN 0.691 nan 8.190 nan 0.000 0.436 50 E N 1.602 121.836 120.200 0.057 0.000 2.227 50 E HA 0.650 4.999 4.350 -0.001 0.000 0.282 50 E C -0.688 176.078 176.600 0.276 0.000 1.015 50 E CA -0.547 55.955 56.400 0.170 0.000 0.823 50 E CB 2.124 31.925 29.700 0.169 0.000 1.081 50 E HN 0.913 nan 8.360 nan 0.000 0.396 51 V N -0.446 119.740 119.914 0.454 0.000 3.159 51 V HA 0.526 4.646 4.120 -0.001 0.000 0.308 51 V C -2.854 173.575 176.094 0.557 0.000 1.190 51 V CA -3.175 59.421 62.300 0.493 0.000 1.037 51 V CB 1.605 33.647 31.823 0.366 0.000 1.060 51 V HN 0.392 nan 8.190 nan 0.000 0.437 52 P HA 0.123 nan 4.420 nan 0.000 0.267 52 P C -0.800 176.554 177.300 0.090 0.000 1.200 52 P CA 0.268 63.231 63.100 -0.228 0.000 0.772 52 P CB 0.202 31.749 31.700 -0.256 0.000 0.855 53 N N 1.710 120.390 118.700 -0.033 0.000 2.437 53 N HA 0.054 4.793 4.740 -0.001 0.000 0.243 53 N C 0.485 175.893 175.510 -0.169 0.000 1.041 53 N CA -0.025 52.952 53.050 -0.121 0.000 0.940 53 N CB 0.060 38.431 38.487 -0.194 0.000 1.133 53 N HN 0.248 nan 8.380 nan 0.000 0.506 54 T N -0.433 114.045 114.554 -0.127 0.000 3.148 54 T HA 0.016 4.366 4.350 -0.001 0.000 0.253 54 T C 0.312 174.924 174.700 -0.148 0.000 1.134 54 T CA -0.058 61.961 62.100 -0.135 0.000 1.051 54 T CB -0.070 68.712 68.868 -0.143 0.000 0.959 54 T HN 0.436 nan 8.240 nan 0.000 0.525 55 D N 0.569 120.840 120.400 -0.215 0.000 2.517 55 D HA 0.430 5.069 4.640 -0.001 0.000 0.301 55 D C -0.805 175.365 176.300 -0.218 0.000 1.202 55 D CA -0.656 53.231 54.000 -0.188 0.000 0.910 55 D CB 0.104 40.800 40.800 -0.172 0.000 1.021 55 D HN 0.335 nan 8.370 nan 0.000 0.499 62 V N -0.288 119.537 119.914 -0.149 0.000 3.258 62 V HA 0.800 4.919 4.120 -0.001 0.000 0.299 62 V C -1.459 174.498 176.094 -0.227 0.000 1.376 62 V CA -1.007 61.263 62.300 -0.051 0.000 1.063 62 V CB 1.719 33.554 31.823 0.021 0.000 1.103 62 V HN 0.540 nan 8.190 nan 0.000 0.451 63 F N 0.752 120.816 119.950 0.190 0.000 2.577 63 F HA 0.820 5.346 4.527 -0.001 0.000 0.318 63 F C -0.244 175.780 175.800 0.373 0.000 1.065 63 F CA -0.283 57.881 58.000 0.273 0.000 0.929 63 F CB 2.129 41.315 39.000 0.309 0.000 1.237 63 F HN 0.853 nan 8.300 nan 0.000 0.468 64 W N 3.151 124.641 121.300 0.317 0.000 3.060 64 W HA 0.615 5.274 4.660 -0.001 0.000 0.346 64 W C -1.679 175.047 176.519 0.345 0.000 1.194 64 W CA -0.904 56.580 57.345 0.233 0.000 1.105 64 W CB 1.469 30.972 29.460 0.071 0.000 1.487 64 W HN 0.124 nan 8.180 nan 0.000 0.592 65 I N 2.583 122.798 120.570 -0.592 0.000 2.396 65 I HA 0.459 4.629 4.170 -0.001 0.000 0.292 65 I C 0.250 176.430 176.117 0.106 0.000 0.999 65 I CA -0.399 60.746 61.300 -0.259 0.000 1.310 65 I CB 0.426 38.156 38.000 -0.451 0.000 1.404 65 I HN 0.409 nan 8.210 nan 0.000 0.496 66 A N 4.283 127.168 122.820 0.109 0.000 2.401 66 A HA 0.853 5.172 4.320 -0.001 0.000 0.310 66 A C -0.124 177.441 177.584 -0.031 0.000 1.075 66 A CA -0.509 51.575 52.037 0.078 0.000 0.746 66 A CB 1.736 20.731 19.000 -0.008 0.000 1.277 66 A HN 0.822 nan 8.150 nan 0.000 0.425 67 G N 0.163 108.936 108.800 -0.045 0.000 2.417 67 G HA2 0.557 4.516 3.960 -0.001 0.000 0.334 67 G HA3 0.557 4.516 3.960 -0.001 0.000 0.334 67 G C -0.631 174.181 174.900 -0.147 0.000 1.150 67 G CA -0.646 44.405 45.100 -0.082 0.000 0.923 67 G HN 0.675 nan 8.290 nan 0.000 0.485 68 I N 2.566 123.043 120.570 -0.155 0.000 2.347 68 I HA 0.018 4.187 4.170 -0.001 0.000 0.294 68 I C 1.239 177.261 176.117 -0.159 0.000 1.090 68 I CA -0.331 60.859 61.300 -0.184 0.000 1.314 68 I CB 1.451 39.354 38.000 -0.161 0.000 1.423 68 I HN 0.212 nan 8.210 nan 0.000 0.503 69 V N 5.419 125.212 119.914 -0.203 0.000 2.488 69 V HA -0.057 4.062 4.120 -0.001 0.000 0.246 69 V C 0.849 176.858 176.094 -0.142 0.000 1.046 69 V CA 1.316 63.517 62.300 -0.165 0.000 1.053 69 V CB -0.503 31.197 31.823 -0.205 0.000 0.679 69 V HN 0.655 nan 8.190 nan 0.000 0.458 70 K N -0.206 120.081 120.400 -0.187 0.000 2.525 70 K HA 0.534 4.853 4.320 -0.001 0.000 0.254 70 K C -2.083 174.510 176.600 -0.012 0.000 0.934 70 K CA -0.658 55.577 56.287 -0.087 0.000 0.802 70 K CB 2.166 34.603 32.500 -0.104 0.000 1.295 70 K HN 0.055 nan 8.250 nan 0.000 0.433 71 L N 3.148 124.425 121.223 0.090 0.000 2.349 71 L HA 0.738 5.077 4.340 -0.001 0.000 0.278 71 L C -1.539 175.454 176.870 0.205 0.000 0.996 71 L CA -0.109 54.825 54.840 0.157 0.000 0.825 71 L CB 1.627 43.754 42.059 0.113 0.000 1.243 71 L HN 0.700 nan 8.230 nan 0.000 0.412 72 A N 4.101 127.068 122.820 0.245 0.000 2.375 72 A HA 0.704 5.023 4.320 -0.001 0.000 0.291 72 A C 0.648 178.238 177.584 0.011 0.000 1.160 72 A CA 0.084 52.187 52.037 0.110 0.000 0.747 72 A CB 0.548 19.594 19.000 0.076 0.000 1.170 72 A HN 1.451 nan 8.150 nan 0.000 0.458 73 G N 1.581 110.345 108.800 -0.059 0.000 2.685 73 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.329 73 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.329 73 G C 0.723 175.563 174.900 -0.098 0.000 1.271 73 G CA 1.605 46.580 45.100 -0.209 0.000 1.003 73 G HN 1.020 nan 8.290 nan 0.000 0.549 74 Y N 1.910 122.200 120.300 -0.016 0.000 2.519 74 Y HA 0.229 4.779 4.550 -0.002 0.000 0.287 74 Y C 1.634 177.673 175.900 0.232 0.000 1.128 74 Y CA 0.739 58.918 58.100 0.132 0.000 1.282 74 Y CB 0.037 38.524 38.460 0.046 0.000 1.027 74 Y HN 0.189 nan 8.280 nan 0.000 0.551 75 N N 1.062 119.942 118.700 0.300 0.000 2.458 75 N HA 0.427 5.166 4.740 -0.001 0.000 0.270 75 N C -0.585 175.173 175.510 0.413 0.000 1.102 75 N CA 0.024 53.264 53.050 0.316 0.000 0.967 75 N CB 1.220 39.819 38.487 0.186 0.000 1.078 75 N HN 0.084 nan 8.380 nan 0.000 0.471 76 A N 1.983 125.004 122.820 0.335 0.000 2.342 76 A HA 0.520 4.840 4.320 -0.001 0.000 0.323 76 A C -0.720 176.755 177.584 -0.182 0.000 1.125 76 A CA -0.678 51.420 52.037 0.101 0.000 0.785 76 A CB 0.779 19.764 19.000 -0.024 0.000 1.221 76 A HN 0.567 nan 8.150 nan 0.000 0.463 77 L N 3.408 124.248 121.223 -0.638 0.000 2.260 77 L HA 0.545 4.884 4.340 -0.001 0.000 0.289 77 L C -0.832 175.607 176.870 -0.719 0.000 1.057 77 L CA 0.095 54.271 54.840 -1.107 0.000 0.811 77 L CB 0.188 41.339 42.059 -1.514 0.000 1.184 77 L HN 0.602 nan 8.230 nan 0.000 0.429 78 L N 5.439 126.144 121.223 -0.863 0.000 2.325 78 L HA 0.620 4.960 4.340 -0.001 0.000 0.278 78 L C -0.088 176.404 176.870 -0.631 0.000 1.023 78 L CA -0.756 53.608 54.840 -0.793 0.000 0.811 78 L CB 1.661 43.027 42.059 -1.156 0.000 1.249 78 L HN 0.597 nan 8.230 nan 0.000 0.431 79 R N 1.799 122.098 120.500 -0.335 0.000 2.409 79 R HA 0.346 4.686 4.340 -0.001 0.000 0.313 79 R C -1.304 175.020 176.300 0.040 0.000 0.953 79 R CA -0.688 55.316 56.100 -0.159 0.000 0.849 79 R CB 0.925 31.189 30.300 -0.061 0.000 1.171 79 R HN 0.360 nan 8.270 nan 0.000 0.458 80 Y N 2.073 122.522 120.300 0.249 0.000 2.895 80 Y HA -0.133 4.417 4.550 -0.001 0.000 0.334 80 Y C 0.800 177.070 175.900 0.617 0.000 1.261 80 Y CA 0.609 59.008 58.100 0.498 0.000 1.560 80 Y CB 0.205 39.028 38.460 0.603 0.000 1.253 80 Y HN 0.565 nan 8.280 nan 0.000 0.582 81 E N 1.802 122.449 120.200 0.746 0.000 2.415 81 E HA 0.309 4.658 4.350 -0.001 0.000 0.263 81 E C 1.024 178.211 176.600 0.977 0.000 0.995 81 E CA 1.307 58.102 56.400 0.660 0.000 0.915 81 E CB -0.059 29.859 29.700 0.363 0.000 0.951 81 E HN 0.781 nan 8.360 nan 0.000 0.449 82 G N 3.370 112.646 108.800 0.793 0.000 2.231 82 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.206 82 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.206 82 G C 0.646 175.881 174.900 0.559 0.000 0.996 82 G CA 0.056 45.605 45.100 0.749 0.000 0.645 82 G HN 0.531 nan 8.290 nan 0.000 0.498 83 F N 1.440 121.650 119.950 0.434 0.000 2.512 83 F HA 0.204 4.731 4.527 -0.001 0.000 0.296 83 F C 1.956 177.903 175.800 0.245 0.000 1.110 83 F CA 1.420 59.607 58.000 0.310 0.000 1.446 83 F CB 0.225 39.391 39.000 0.278 0.000 1.092 83 F HN 0.206 nan 8.300 nan 0.000 0.554 84 E N -0.287 120.153 120.200 0.399 0.000 3.171 84 E HA -0.354 3.995 4.350 -0.001 0.000 0.412 84 E C 0.645 177.368 176.600 0.206 0.000 1.516 84 E CA 1.757 58.316 56.400 0.266 0.000 1.196 84 E CB -1.493 28.351 29.700 0.239 0.000 1.522 84 E HN 0.311 nan 8.360 nan 0.000 0.487 85 N N 2.046 120.851 118.700 0.175 0.000 2.254 85 N HA -0.002 4.737 4.740 -0.001 0.000 0.190 85 N C -0.044 175.551 175.510 0.143 0.000 1.107 85 N CA 0.241 53.369 53.050 0.130 0.000 0.869 85 N CB 0.208 38.752 38.487 0.095 0.000 0.983 85 N HN 0.259 nan 8.380 nan 0.000 0.487 86 D N 1.464 121.991 120.400 0.212 0.000 2.358 86 D HA 0.038 4.677 4.640 -0.001 0.000 0.258 86 D C 0.680 177.120 176.300 0.235 0.000 1.223 86 D CA 0.018 54.167 54.000 0.247 0.000 0.886 86 D CB 0.656 41.658 40.800 0.338 0.000 1.120 86 D HN 0.083 nan 8.370 nan 0.000 0.482 87 S N 1.671 117.444 115.700 0.123 0.000 2.582 87 S HA 0.207 4.676 4.470 -0.001 0.000 0.234 87 S C 1.865 176.473 174.600 0.014 0.000 0.961 87 S CA -0.083 58.136 58.200 0.031 0.000 0.953 87 S CB 0.504 63.710 63.200 0.010 0.000 0.800 87 S HN 0.442 nan 8.310 nan 0.000 0.471 88 G N 2.402 111.251 108.800 0.082 0.000 2.503 88 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.221 88 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.221 88 G C 0.988 175.898 174.900 0.016 0.000 1.131 88 G CA 0.830 45.982 45.100 0.087 0.000 0.756 88 G HN 0.602 nan 8.290 nan 0.000 0.572 89 L N 0.756 121.901 121.223 -0.129 0.000 3.066 89 L HA 0.266 4.606 4.340 -0.001 0.000 0.265 89 L C -0.628 176.193 176.870 -0.082 0.000 1.232 89 L CA -0.728 54.034 54.840 -0.130 0.000 1.031 89 L CB 0.366 42.319 42.059 -0.177 0.000 1.379 89 L HN -0.069 nan 8.230 nan 0.000 0.563 90 D N 2.130 122.472 120.400 -0.097 0.000 2.472 90 D HA 0.197 4.836 4.640 -0.001 0.000 0.237 90 D C -0.315 176.020 176.300 0.058 0.000 1.141 90 D CA 0.940 54.884 54.000 -0.093 0.000 0.875 90 D CB 0.481 41.160 40.800 -0.202 0.000 1.192 90 D HN 0.121 nan 8.370 nan 0.000 0.450 91 F N -1.475 118.292 119.950 -0.304 0.000 2.591 91 F HA 0.582 5.109 4.527 -0.001 0.000 0.309 91 F C -1.020 174.661 175.800 -0.200 0.000 1.098 91 F CA -1.603 56.288 58.000 -0.181 0.000 0.937 91 F CB 0.806 39.736 39.000 -0.115 0.000 1.250 91 F HN 0.153 nan 8.300 nan 0.000 0.447 92 W N 2.536 123.831 121.300 -0.008 0.000 2.261 92 W HA 0.558 5.218 4.660 -0.001 0.000 0.323 92 W C -0.007 176.493 176.519 -0.032 0.000 1.243 92 W CA 0.005 57.309 57.345 -0.067 0.000 1.210 92 W CB 1.578 31.048 29.460 0.018 0.000 1.149 92 W HN 1.004 nan 8.180 nan 0.000 0.562 93 C N 1.183 120.613 119.300 0.217 0.000 3.314 93 C HA 0.455 4.914 4.460 -0.001 0.000 0.344 93 C C -0.701 174.401 174.990 0.187 0.000 1.461 93 C CA -1.290 57.844 59.018 0.193 0.000 1.249 93 C CB 1.348 29.174 27.740 0.144 0.000 1.632 93 C HN 0.679 nan 8.230 nan 0.000 0.452 94 N N 0.689 119.481 118.700 0.154 0.000 2.408 94 N HA 0.229 4.968 4.740 -0.001 0.000 0.257 94 N C 0.454 176.064 175.510 0.166 0.000 1.064 94 N CA -0.142 53.005 53.050 0.163 0.000 0.952 94 N CB 1.004 39.545 38.487 0.090 0.000 1.093 94 N HN 0.778 nan 8.380 nan 0.000 0.490 95 I N 3.100 123.817 120.570 0.245 0.000 2.756 95 I HA -0.158 4.011 4.170 -0.001 0.000 0.262 95 I C 1.443 177.762 176.117 0.338 0.000 1.225 95 I CA 0.896 62.337 61.300 0.235 0.000 1.472 95 I CB 0.139 38.274 38.000 0.226 0.000 1.094 95 I HN 0.585 nan 8.210 nan 0.000 0.454 96 C N 0.795 120.286 119.300 0.319 0.000 2.754 96 C HA 0.425 4.885 4.460 -0.001 0.000 0.276 96 C C 1.494 176.502 174.990 0.030 0.000 1.264 96 C CA -0.351 58.787 59.018 0.200 0.000 1.700 96 C CB -1.991 25.833 27.740 0.139 0.000 1.885 96 C HN 0.510 nan 8.230 nan 0.000 0.607 97 G N 0.008 108.830 108.800 0.037 0.000 2.616 97 G HA2 0.303 4.262 3.960 -0.001 0.000 0.268 97 G HA3 0.303 4.262 3.960 -0.001 0.000 0.268 97 G C 0.896 175.766 174.900 -0.049 0.000 1.213 97 G CA 0.042 45.135 45.100 -0.013 0.000 0.926 97 G HN 0.265 nan 8.290 nan 0.000 0.523 98 S N -1.288 114.382 115.700 -0.051 0.000 2.527 98 S HA 0.011 4.480 4.470 -0.001 0.000 0.222 98 S C 0.885 175.401 174.600 -0.140 0.000 0.985 98 S CA 0.587 58.743 58.200 -0.074 0.000 0.921 98 S CB -0.046 63.146 63.200 -0.014 0.000 0.772 98 S HN 0.473 nan 8.310 nan 0.000 0.529 99 D N 1.217 121.546 120.400 -0.118 0.000 2.501 99 D HA 0.240 4.880 4.640 -0.001 0.000 0.226 99 D C -0.613 175.527 176.300 -0.267 0.000 1.198 99 D CA -0.088 53.852 54.000 -0.101 0.000 0.830 99 D CB 0.360 41.228 40.800 0.114 0.000 1.014 99 D HN 0.292 nan 8.370 nan 0.000 0.496 100 I N 1.601 121.906 120.570 -0.441 0.000 2.321 100 I HA 0.238 4.407 4.170 -0.001 0.000 0.291 100 I C 0.368 176.092 176.117 -0.654 0.000 0.998 100 I CA -0.411 60.676 61.300 -0.355 0.000 1.227 100 I CB 0.693 38.625 38.000 -0.114 0.000 1.368 100 I HN -0.071 nan 8.210 nan 0.000 0.466 101 H N 5.923 124.835 119.070 -0.264 0.000 2.821 101 H HA 0.453 5.008 4.556 -0.001 0.000 0.373 101 H C -2.467 172.757 175.328 -0.173 0.000 1.165 101 H CA -1.564 54.242 56.048 -0.403 0.000 1.154 101 H CB 2.573 31.716 29.762 -1.032 0.000 1.765 101 H HN 0.273 nan 8.280 nan 0.000 0.549 102 P HA -0.011 nan 4.420 nan 0.000 0.272 102 P C 0.090 177.431 177.300 0.068 0.000 1.230 102 P CA -0.392 62.723 63.100 0.024 0.000 0.788 102 P CB 0.901 32.629 31.700 0.047 0.000 0.949 103 V N 1.491 121.412 119.914 0.013 0.000 2.584 103 V HA 0.188 4.308 4.120 -0.001 0.000 0.303 103 V C 1.830 177.949 176.094 0.042 0.000 1.035 103 V CA 2.147 64.454 62.300 0.012 0.000 1.172 103 V CB -0.793 31.009 31.823 -0.035 0.000 0.896 103 V HN 1.110 nan 8.190 nan 0.000 0.486 104 G N 4.053 112.886 108.800 0.055 0.000 2.218 104 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.216 104 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.216 104 G C 0.463 175.402 174.900 0.064 0.000 0.994 104 G CA 0.451 45.577 45.100 0.044 0.000 0.637 104 G HN 0.852 nan 8.290 nan 0.000 0.505 105 W N 0.881 122.122 121.300 -0.099 0.000 2.381 105 W HA 0.012 4.671 4.660 -0.001 0.000 0.301 105 W C 2.467 178.849 176.519 -0.229 0.000 1.205 105 W CA 2.448 59.695 57.345 -0.163 0.000 1.285 105 W CB -0.478 28.860 29.460 -0.203 0.000 1.133 105 W HN 0.321 nan 8.180 nan 0.000 0.521 106 C N 0.314 119.547 119.300 -0.112 0.000 2.436 106 C HA -0.115 4.344 4.460 -0.001 0.000 0.277 106 C C 3.083 177.918 174.990 -0.258 0.000 1.241 106 C CA 1.849 60.698 59.018 -0.282 0.000 1.721 106 C CB -1.620 26.093 27.740 -0.046 0.000 2.043 106 C HN 0.484 nan 8.230 nan 0.000 0.472 107 A N 0.416 123.156 122.820 -0.132 0.000 1.940 107 A HA 0.002 4.321 4.320 -0.001 0.000 0.219 107 A C 2.300 179.795 177.584 -0.148 0.000 1.176 107 A CA 2.178 54.154 52.037 -0.102 0.000 0.631 107 A CB -0.836 18.135 19.000 -0.049 0.000 0.814 107 A HN 0.622 nan 8.150 nan 0.000 0.446 108 A N -0.931 121.775 122.820 -0.190 0.000 2.066 108 A HA 0.079 4.399 4.320 -0.001 0.000 0.218 108 A C 2.047 179.462 177.584 -0.283 0.000 1.157 108 A CA 1.707 53.625 52.037 -0.197 0.000 0.670 108 A CB -0.326 18.577 19.000 -0.161 0.000 0.804 108 A HN 0.461 nan 8.150 nan 0.000 0.453 109 S N -1.660 113.777 115.700 -0.438 0.000 2.539 109 S HA 0.398 4.867 4.470 -0.001 0.000 0.221 109 S C 1.229 175.634 174.600 -0.325 0.000 0.987 109 S CA 0.415 58.328 58.200 -0.478 0.000 0.929 109 S CB 0.401 63.079 63.200 -0.871 0.000 0.832 109 S HN 1.550 nan 8.310 nan 0.000 0.492 110 G N 2.643 111.296 108.800 -0.244 0.000 2.198 110 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.260 110 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.260 110 G C -0.111 174.709 174.900 -0.134 0.000 1.025 110 G CA 0.131 45.139 45.100 -0.152 0.000 0.769 110 G HN 0.435 nan 8.290 nan 0.000 0.507 111 K N 0.469 120.756 120.400 -0.188 0.000 2.118 111 K HA 0.482 4.801 4.320 -0.001 0.000 0.264 111 K C -2.378 174.231 176.600 0.015 0.000 1.000 111 K CA -1.527 54.703 56.287 -0.095 0.000 0.929 111 K CB 1.474 33.867 32.500 -0.178 0.000 1.021 111 K HN 0.128 nan 8.250 nan 0.000 0.463 112 P HA 0.291 nan 4.420 nan 0.000 0.294 112 P C -0.769 176.657 177.300 0.211 0.000 1.294 112 P CA -0.474 62.698 63.100 0.120 0.000 0.827 112 P CB 0.721 32.476 31.700 0.092 0.000 0.992 113 L N 3.309 124.662 121.223 0.217 0.000 2.260 113 L HA 0.396 4.735 4.340 -0.001 0.000 0.289 113 L C -0.183 176.899 176.870 0.354 0.000 1.057 113 L CA -0.687 54.360 54.840 0.344 0.000 0.811 113 L CB 1.056 43.279 42.059 0.274 0.000 1.184 113 L HN 0.102 nan 8.230 nan 0.000 0.429 114 V N 5.303 125.400 119.914 0.305 0.000 2.588 114 V HA 0.402 4.522 4.120 -0.001 0.000 0.304 114 V C -2.224 173.575 176.094 -0.492 0.000 1.042 114 V CA -1.896 60.356 62.300 -0.080 0.000 0.877 114 V CB 2.172 33.935 31.823 -0.099 0.000 0.996 114 V HN 0.561 nan 8.190 nan 0.000 0.425 115 P HA 0.249 nan 4.420 nan 0.000 0.271 115 P C -2.713 173.881 177.300 -1.176 0.000 1.218 115 P CA -1.465 60.471 63.100 -1.939 0.000 0.780 115 P CB -0.120 30.347 31.700 -2.055 0.000 0.901 116 P HA 0.043 nan 4.420 nan 0.000 0.265 116 P C 1.048 178.062 177.300 -0.477 0.000 1.193 116 P CA 0.181 62.889 63.100 -0.654 0.000 0.765 116 P CB 0.340 31.793 31.700 -0.412 0.000 0.823 117 R N 2.128 122.425 120.500 -0.340 0.000 2.139 117 R HA -0.166 4.173 4.340 -0.001 0.000 0.243 117 R C 1.373 177.553 176.300 -0.200 0.000 1.145 117 R CA 2.078 58.023 56.100 -0.259 0.000 0.976 117 R CB -0.585 29.611 30.300 -0.173 0.000 0.866 117 R HN 0.448 nan 8.270 nan 0.000 0.449 118 T N 0.740 115.213 114.554 -0.134 0.000 2.867 118 T HA -0.108 4.241 4.350 -0.001 0.000 0.268 118 T C 1.266 175.865 174.700 -0.168 0.000 1.057 118 T CA 1.460 63.518 62.100 -0.071 0.000 1.136 118 T CB -0.043 68.889 68.868 0.107 0.000 0.874 118 T HN 0.447 nan 8.240 nan 0.000 0.466 119 I N 0.336 120.746 120.570 -0.267 0.000 3.856 119 I HA 0.298 4.467 4.170 -0.001 0.000 0.330 119 I C 1.682 177.748 176.117 -0.086 0.000 1.546 119 I CA -0.596 60.559 61.300 -0.240 0.000 1.132 119 I CB -0.486 37.290 38.000 -0.374 0.000 1.157 119 I HN 0.071 nan 8.210 nan 0.000 0.440 120 Q N 0.091 119.764 119.800 -0.212 0.000 2.291 120 Q HA -0.146 4.193 4.340 -0.001 0.000 0.206 120 Q C 0.877 176.835 176.000 -0.070 0.000 0.976 120 Q CA 1.584 57.245 55.803 -0.236 0.000 0.875 120 Q CB -0.500 27.943 28.738 -0.492 0.000 0.927 120 Q HN 0.615 nan 8.270 nan 0.000 0.450 121 H N -0.310 118.793 119.070 0.055 0.000 2.652 121 H HA 0.253 4.808 4.556 -0.001 0.000 0.274 121 H C 0.988 176.256 175.328 -0.100 0.000 1.021 121 H CA 0.043 56.094 56.048 0.005 0.000 1.187 121 H CB 0.599 30.341 29.762 -0.034 0.000 1.505 121 H HN 0.293 nan 8.280 nan 0.000 0.530 122 K N 0.312 120.671 120.400 -0.067 0.000 2.217 122 K HA -0.039 4.280 4.320 -0.001 0.000 0.202 122 K C -0.457 175.729 176.600 -0.689 0.000 1.051 122 K CA 0.965 57.028 56.287 -0.374 0.000 0.952 122 K CB 0.442 32.674 32.500 -0.447 0.000 0.736 122 K HN 0.081 nan 8.250 nan 0.000 0.453 123 Y N -2.610 117.467 120.300 -0.372 0.000 2.553 123 Y HA 0.318 4.867 4.550 -0.001 0.000 0.347 123 Y C 1.047 176.490 175.900 -0.763 0.000 1.019 123 Y CA -0.411 57.306 58.100 -0.638 0.000 1.032 123 Y CB 1.859 39.686 38.460 -1.055 0.000 1.284 123 Y HN -0.109 nan 8.280 nan 0.000 0.466 124 T N -1.067 113.247 114.554 -0.401 0.000 3.018 124 T HA 0.064 4.413 4.350 -0.001 0.000 0.246 124 T C 0.458 174.947 174.700 -0.353 0.000 1.026 124 T CA 0.510 62.432 62.100 -0.297 0.000 1.081 124 T CB 0.086 68.883 68.868 -0.118 0.000 0.970 124 T HN 0.301 nan 8.240 nan 0.000 0.475 125 N N 0.166 118.651 118.700 -0.358 0.000 2.851 125 N HA 0.261 5.000 4.740 -0.001 0.000 0.248 125 N C -0.132 175.339 175.510 -0.065 0.000 1.221 125 N CA -0.955 52.004 53.050 -0.152 0.000 0.847 125 N CB 0.013 38.481 38.487 -0.032 0.000 1.150 125 N HN 0.466 nan 8.380 nan 0.000 0.507 126 W N 2.148 123.524 121.300 0.127 0.000 2.338 126 W HA -0.163 4.496 4.660 -0.001 0.000 0.304 126 W C 2.420 179.104 176.519 0.276 0.000 1.212 126 W CA 1.757 59.222 57.345 0.199 0.000 1.264 126 W CB -0.110 29.442 29.460 0.154 0.000 1.142 126 W HN 0.508 nan 8.180 nan 0.000 0.512 127 K N 0.578 121.209 120.400 0.385 0.000 2.026 127 K HA -0.022 4.298 4.320 -0.001 0.000 0.208 127 K C 1.927 178.647 176.600 0.200 0.000 1.048 127 K CA 1.929 58.372 56.287 0.260 0.000 0.929 127 K CB -1.540 31.065 32.500 0.175 0.000 0.713 127 K HN 0.231 nan 8.250 nan 0.000 0.439 128 A N 0.170 123.089 122.820 0.165 0.000 1.883 128 A HA -0.016 4.304 4.320 -0.001 0.000 0.217 128 A C 2.226 179.883 177.584 0.123 0.000 1.186 128 A CA 1.868 53.970 52.037 0.107 0.000 0.624 128 A CB -0.651 nan 19.000 nan 0.000 0.822 128 A HN 0.739 nan 8.150 nan 0.000 0.444 129 F N 0.527 120.484 119.950 0.012 0.000 2.134 129 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 129 F C 1.835 177.652 175.800 0.027 0.000 1.097 129 F CA 1.839 59.824 58.000 -0.024 0.000 1.264 129 F CB -0.174 38.780 39.000 -0.076 0.000 1.001 129 F HN 0.146 nan 8.300 nan 0.000 0.479 130 L N -0.717 120.634 121.223 0.213 0.000 2.109 130 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 130 L C 2.379 179.209 176.870 -0.067 0.000 1.086 130 L CA 0.662 55.517 54.840 0.026 0.000 0.760 130 L CB -0.835 41.299 42.059 0.125 0.000 0.910 130 L HN 0.014 nan 8.230 nan 0.000 0.437 131 V N 0.172 120.076 119.914 -0.016 0.000 2.287 131 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 131 V C 2.502 178.543 176.094 -0.088 0.000 1.053 131 V CA 1.848 64.125 62.300 -0.038 0.000 1.027 131 V CB -0.497 31.322 31.823 -0.007 0.000 0.646 131 V HN 0.400 nan 8.190 nan 0.000 0.447 132 K N -0.739 119.588 120.400 -0.121 0.000 2.147 132 K HA -0.120 4.200 4.320 -0.001 0.000 0.205 132 K C 2.371 178.841 176.600 -0.217 0.000 1.049 132 K CA 1.014 57.207 56.287 -0.157 0.000 0.936 132 K CB -0.060 32.342 32.500 -0.162 0.000 0.722 132 K HN 0.251 nan 8.250 nan 0.000 0.446 133 R N 0.005 120.313 120.500 -0.319 0.000 2.156 133 R HA 0.133 4.472 4.340 -0.001 0.000 0.207 133 R C 2.015 178.190 176.300 -0.208 0.000 1.040 133 R CA 0.725 56.626 56.100 -0.332 0.000 1.013 133 R CB -0.102 29.878 30.300 -0.534 0.000 0.931 133 R HN 0.200 nan 8.270 nan 0.000 0.465 134 L N 0.610 121.729 121.223 -0.175 0.000 2.463 134 L HA 0.186 4.525 4.340 -0.001 0.000 0.219 134 L C 1.170 177.986 176.870 -0.091 0.000 1.088 134 L CA 0.361 55.127 54.840 -0.124 0.000 0.849 134 L CB -0.587 41.404 42.059 -0.113 0.000 1.012 134 L HN 0.142 nan 8.230 nan 0.000 0.468 135 T N 0.041 114.544 114.554 -0.086 0.000 2.831 135 T HA 0.333 4.682 4.350 -0.001 0.000 0.291 135 T C 1.382 176.045 174.700 -0.061 0.000 0.981 135 T CA 0.525 62.587 62.100 -0.063 0.000 1.174 135 T CB -0.118 68.717 68.868 -0.054 0.000 0.929 135 T HN 0.465 nan 8.240 nan 0.000 0.532 136 G N 1.735 110.504 108.800 -0.051 0.000 2.162 136 G HA2 0.161 4.120 3.960 -0.001 0.000 0.260 136 G HA3 0.161 4.120 3.960 -0.001 0.000 0.260 136 G C 0.511 175.377 174.900 -0.056 0.000 0.976 136 G CA 0.405 45.476 45.100 -0.049 0.000 0.655 136 G HN 2.001 nan 8.290 nan 0.000 0.533 137 A N 0.051 122.832 122.820 -0.066 0.000 2.477 137 A HA 0.551 4.870 4.320 -0.001 0.000 0.246 137 A C 0.770 178.311 177.584 -0.072 0.000 1.078 137 A CA 0.570 52.563 52.037 -0.074 0.000 0.770 137 A CB 0.358 19.306 19.000 -0.086 0.000 1.011 137 A HN 0.512 nan 8.150 nan 0.000 0.494 138 K N 1.283 121.637 120.400 -0.078 0.000 2.412 138 K HA 0.289 4.609 4.320 -0.001 0.000 0.281 138 K C 0.192 176.727 176.600 -0.108 0.000 1.027 138 K CA 0.395 56.629 56.287 -0.089 0.000 0.989 138 K CB 0.376 32.819 32.500 -0.094 0.000 0.935 138 K HN 0.821 nan 8.250 nan 0.000 0.475 139 T N 2.543 117.028 114.554 -0.115 0.000 2.604 139 T HA 0.413 4.762 4.350 -0.001 0.000 0.267 139 T C -0.674 173.910 174.700 -0.193 0.000 0.923 139 T CA -0.797 61.218 62.100 -0.141 0.000 1.077 139 T CB 0.441 69.248 68.868 -0.102 0.000 1.392 139 T HN 0.439 nan 8.240 nan 0.000 0.531 140 L N 2.688 123.768 121.223 -0.238 0.000 2.426 140 L HA 0.324 4.664 4.340 -0.001 0.000 0.271 140 L C -1.873 174.878 176.870 -0.199 0.000 1.169 140 L CA -1.669 52.942 54.840 -0.382 0.000 0.836 140 L CB 0.490 42.246 42.059 -0.505 0.000 1.112 140 L HN 0.572 nan 8.230 nan 0.000 0.465 141 P HA -0.027 nan 4.420 nan 0.000 0.270 141 P C -2.501 174.842 177.300 0.072 0.000 1.216 141 P CA -0.481 62.617 63.100 -0.003 0.000 0.788 141 P CB -0.272 31.473 31.700 0.075 0.000 0.883 142 P HA 0.239 nan 4.420 nan 0.000 0.290 142 P C 0.158 177.527 177.300 0.115 0.000 1.275 142 P CA 0.465 63.618 63.100 0.089 0.000 0.841 142 P CB 0.235 31.970 31.700 0.058 0.000 1.042 143 D N -0.451 120.023 120.400 0.124 0.000 3.028 143 D HA -0.298 4.342 4.640 -0.001 0.000 0.207 143 D C 0.674 177.052 176.300 0.131 0.000 1.100 143 D CA 1.015 55.080 54.000 0.109 0.000 0.995 143 D CB -2.658 38.190 40.800 0.080 0.000 1.108 143 D HN 0.392 nan 8.370 nan 0.000 0.421 144 F N 1.334 121.302 119.950 0.030 0.000 2.091 144 F HA -0.049 4.478 4.527 -0.001 0.000 0.299 144 F C 2.764 178.583 175.800 0.033 0.000 1.103 144 F CA 3.001 61.016 58.000 0.025 0.000 1.228 144 F CB -0.459 38.537 39.000 -0.008 0.000 0.984 144 F HN 0.504 nan 8.300 nan 0.000 0.477 145 S N -0.290 115.412 115.700 0.002 0.000 2.428 145 S HA -0.126 4.344 4.470 -0.001 0.000 0.230 145 S C 2.120 176.661 174.600 -0.098 0.000 1.014 145 S CA 1.420 59.564 58.200 -0.094 0.000 0.957 145 S CB -0.578 62.655 63.200 0.056 0.000 0.784 145 S HN 0.619 nan 8.310 nan 0.000 0.499 146 Q N 0.716 120.493 119.800 -0.037 0.000 2.020 146 Q HA 0.062 4.401 4.340 -0.001 0.000 0.198 146 Q C 2.431 178.392 176.000 -0.065 0.000 0.974 146 Q CA 2.178 57.964 55.803 -0.027 0.000 0.829 146 Q CB -1.811 26.935 28.738 0.013 0.000 0.894 146 Q HN 0.878 nan 8.270 nan 0.000 0.433 147 K N 0.236 120.592 120.400 -0.075 0.000 2.074 147 K HA -0.029 4.290 4.320 -0.001 0.000 0.209 147 K C 2.455 178.970 176.600 -0.142 0.000 1.048 147 K CA 1.618 57.859 56.287 -0.076 0.000 0.926 147 K CB -1.423 31.059 32.500 -0.029 0.000 0.713 147 K HN 0.458 nan 8.250 nan 0.000 0.444 148 V N 1.016 120.753 119.914 -0.295 0.000 2.287 148 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 148 V C 2.802 178.799 176.094 -0.161 0.000 1.053 148 V CA 2.568 64.701 62.300 -0.277 0.000 1.027 148 V CB -0.308 31.271 31.823 -0.407 0.000 0.646 148 V HN 0.789 nan 8.190 nan 0.000 0.447 149 S N -0.806 114.810 115.700 -0.140 0.000 2.428 149 S HA -0.165 4.304 4.470 -0.001 0.000 0.230 149 S C 1.851 176.387 174.600 -0.106 0.000 1.014 149 S CA 1.417 59.551 58.200 -0.110 0.000 0.957 149 S CB -0.251 62.903 63.200 -0.077 0.000 0.784 149 S HN 0.741 nan 8.310 nan 0.000 0.499 150 E N 1.024 121.175 120.200 -0.082 0.000 2.106 150 E HA -0.059 4.290 4.350 -0.001 0.000 0.192 150 E C 2.700 179.249 176.600 -0.085 0.000 0.984 150 E CA 1.080 57.439 56.400 -0.068 0.000 0.806 150 E CB -0.629 29.055 29.700 -0.027 0.000 0.750 150 E HN 0.730 nan 8.360 nan 0.000 0.458 151 S N 1.507 117.172 115.700 -0.060 0.000 2.407 151 S HA -0.152 4.317 4.470 -0.001 0.000 0.235 151 S C 1.886 176.429 174.600 -0.095 0.000 1.036 151 S CA 1.602 59.794 58.200 -0.013 0.000 1.013 151 S CB -0.432 62.777 63.200 0.016 0.000 0.820 151 S HN 0.092 nan 8.310 nan 0.000 0.476 152 M N 0.234 119.688 119.600 -0.243 0.000 2.655 152 M HA 0.260 4.739 4.480 -0.001 0.000 0.311 152 M C -0.255 175.483 176.300 -0.935 0.000 1.229 152 M CA -0.058 54.936 55.300 -0.509 0.000 0.972 152 M CB 0.876 33.341 32.600 -0.226 0.000 1.366 152 M HN 0.151 nan 8.290 nan 0.000 0.500 153 Q N 0.900 120.262 119.800 -0.730 0.000 2.456 153 Q HA 0.310 4.649 4.340 -0.001 0.000 0.252 153 Q C -1.656 174.070 176.000 -0.456 0.000 1.042 153 Q CA -0.190 55.303 55.803 -0.517 0.000 0.766 153 Q CB 0.582 29.187 28.738 -0.221 0.000 1.196 153 Q HN 0.211 nan 8.270 nan 0.000 0.504 154 Y N 3.538 123.860 120.300 0.037 0.000 2.304 154 Y HA 0.303 4.853 4.550 -0.001 0.000 0.328 154 Y C -1.206 174.734 175.900 0.068 0.000 1.123 154 Y CA -2.329 55.804 58.100 0.056 0.000 1.218 154 Y CB 0.452 38.937 38.460 0.041 0.000 1.207 154 Y HN 0.537 nan 8.280 nan 0.000 0.495 155 P HA -0.074 nan 4.420 nan 0.000 0.225 155 P C -0.255 177.053 177.300 0.014 0.000 1.156 155 P CA 0.695 63.849 63.100 0.090 0.000 0.787 155 P CB 0.265 31.993 31.700 0.048 0.000 0.802 156 F N 1.550 121.491 119.950 -0.014 0.000 2.456 156 F HA 0.178 4.703 4.527 -0.003 0.000 0.358 156 F C 1.293 177.084 175.800 -0.015 0.000 1.095 156 F CA 0.047 58.005 58.000 -0.069 0.000 1.216 156 F CB 0.567 39.487 39.000 -0.133 0.000 1.125 156 F HN -0.317 nan 8.300 nan 0.000 0.549 157 K N 4.279 124.741 120.400 0.103 0.000 2.208 157 K HA 0.462 4.782 4.320 -0.001 0.000 0.247 157 K C -2.649 173.969 176.600 0.030 0.000 0.953 157 K CA -2.563 53.782 56.287 0.097 0.000 0.837 157 K CB 0.916 33.501 32.500 0.141 0.000 1.131 157 K HN 0.161 nan 8.250 nan 0.000 0.431 158 P HA -0.083 nan 4.420 nan 0.000 0.264 158 P C -0.232 177.031 177.300 -0.060 0.000 1.179 158 P CA 0.307 63.388 63.100 -0.032 0.000 0.763 158 P CB 0.214 31.917 31.700 0.005 0.000 0.806 159 C N -0.645 118.544 119.300 -0.186 0.000 5.461 159 C HA -0.168 4.291 4.460 -0.001 0.000 0.227 159 C C 0.834 175.489 174.990 -0.558 0.000 1.350 159 C CA -0.139 58.706 59.018 -0.290 0.000 1.285 159 C CB -2.766 25.006 27.740 0.053 0.000 2.111 159 C HN 0.593 nan 8.230 nan 0.000 0.625 160 M N 1.267 120.506 119.600 -0.601 0.000 2.188 160 M HA 0.245 4.724 4.480 -0.001 0.000 0.354 160 M C 0.570 176.637 176.300 -0.389 0.000 1.342 160 M CA 0.876 55.734 55.300 -0.738 0.000 1.117 160 M CB 0.459 32.761 32.600 -0.497 0.000 1.670 160 M HN 0.309 nan 8.290 nan 0.000 0.466 161 R N 2.075 122.386 120.500 -0.315 0.000 2.349 161 R HA 0.600 4.939 4.340 -0.001 0.000 0.299 161 R C -0.551 175.743 176.300 -0.010 0.000 1.027 161 R CA -0.644 55.373 56.100 -0.137 0.000 0.958 161 R CB 0.901 31.160 30.300 -0.069 0.000 1.047 161 R HN 0.602 nan 8.270 nan 0.000 0.468 162 V N -1.613 118.314 119.914 0.021 0.000 3.102 162 V HA 0.494 4.613 4.120 -0.001 0.000 0.312 162 V C -0.551 175.544 176.094 0.001 0.000 1.135 162 V CA -1.166 61.193 62.300 0.099 0.000 1.022 162 V CB 2.261 34.204 31.823 0.199 0.000 1.056 162 V HN 0.699 nan 8.190 nan 0.000 0.436 163 E N 0.824 120.997 120.200 -0.046 0.000 2.249 163 E HA 0.676 5.025 4.350 -0.001 0.000 0.280 163 E C -1.110 175.436 176.600 -0.090 0.000 1.016 163 E CA -0.454 55.912 56.400 -0.058 0.000 0.830 163 E CB 2.238 31.903 29.700 -0.057 0.000 1.081 163 E HN 0.620 nan 8.360 nan 0.000 0.395 164 V N 3.104 122.971 119.914 -0.079 0.000 3.114 164 V HA 0.237 4.356 4.120 -0.001 0.000 0.308 164 V C -0.670 175.348 176.094 -0.127 0.000 1.168 164 V CA -0.917 61.283 62.300 -0.168 0.000 1.015 164 V CB 2.398 34.036 31.823 -0.308 0.000 1.050 164 V HN 0.504 nan 8.190 nan 0.000 0.433 165 V N 3.406 123.206 119.914 -0.190 0.000 2.763 165 V HA 0.185 4.304 4.120 -0.001 0.000 0.306 165 V C 0.122 176.168 176.094 -0.080 0.000 1.059 165 V CA 0.272 62.523 62.300 -0.081 0.000 1.138 165 V CB 1.297 33.098 31.823 -0.037 0.000 0.940 165 V HN 1.023 nan 8.190 nan 0.000 0.489 166 D N 5.356 125.762 120.400 0.010 0.000 2.352 166 D HA 0.143 4.783 4.640 -0.001 0.000 0.245 166 D C 1.139 177.455 176.300 0.026 0.000 1.224 166 D CA 0.078 54.055 54.000 -0.038 0.000 0.879 166 D CB 0.985 41.743 40.800 -0.068 0.000 1.057 166 D HN 0.629 nan 8.370 nan 0.000 0.491 167 K N 2.756 123.192 120.400 0.061 0.000 2.148 167 K HA -0.298 4.021 4.320 -0.001 0.000 0.213 167 K C 1.721 178.379 176.600 0.097 0.000 1.050 167 K CA 2.217 58.591 56.287 0.145 0.000 0.932 167 K CB 0.024 32.663 32.500 0.231 0.000 0.717 167 K HN 0.446 nan 8.250 nan 0.000 0.462 168 R N 0.545 121.077 120.500 0.052 0.000 2.393 168 R HA 0.021 4.361 4.340 -0.001 0.000 0.244 168 R C 0.181 176.539 176.300 0.096 0.000 0.920 168 R CA 0.339 56.471 56.100 0.054 0.000 1.076 168 R CB -0.232 30.080 30.300 0.020 0.000 1.119 168 R HN 0.303 nan 8.270 nan 0.000 0.524 169 H N -0.040 119.023 119.070 -0.012 0.000 2.965 169 H HA 0.198 4.752 4.556 -0.003 0.000 0.280 169 H C -0.021 175.323 175.328 0.027 0.000 1.463 169 H CA -0.550 55.489 56.048 -0.015 0.000 1.531 169 H CB 0.105 29.838 29.762 -0.049 0.000 2.058 169 H HN 0.134 nan 8.280 nan 0.000 0.677 170 L N 0.956 122.273 121.223 0.158 0.000 2.265 170 L HA -0.118 4.221 4.340 -0.001 0.000 0.215 170 L C 2.627 179.657 176.870 0.266 0.000 1.117 170 L CA 1.032 55.998 54.840 0.210 0.000 0.782 170 L CB -0.187 42.018 42.059 0.244 0.000 0.914 170 L HN 0.427 nan 8.230 nan 0.000 0.441 171 C N 0.418 119.855 119.300 0.228 0.000 2.472 171 C HA 0.006 4.466 4.460 -0.001 0.000 0.278 171 C C 1.697 176.820 174.990 0.223 0.000 1.447 171 C CA -0.240 58.880 59.018 0.170 0.000 1.773 171 C CB -1.070 26.687 27.740 0.029 0.000 1.793 171 C HN 0.381 nan 8.230 nan 0.000 0.544 172 R N 0.423 121.123 120.500 0.334 0.000 2.778 172 R HA 0.525 4.864 4.340 -0.001 0.000 0.277 172 R C -0.397 176.070 176.300 0.278 0.000 0.977 172 R CA -0.127 56.136 56.100 0.272 0.000 0.950 172 R CB 0.802 31.086 30.300 -0.027 0.000 1.165 172 R HN 0.299 nan 8.270 nan 0.000 0.474 173 T N -0.324 114.383 114.554 0.255 0.000 2.899 173 T HA 0.490 4.839 4.350 -0.001 0.000 0.284 173 T C 0.124 174.881 174.700 0.094 0.000 1.004 173 T CA -0.889 61.277 62.100 0.110 0.000 1.043 173 T CB 1.108 70.014 68.868 0.064 0.000 1.013 173 T HN 0.836 nan 8.240 nan 0.000 0.518 174 R N -0.429 120.111 120.500 0.067 0.000 2.831 174 R HA 0.681 5.020 4.340 -0.001 0.000 0.266 174 R C -1.744 174.620 176.300 0.107 0.000 1.051 174 R CA -1.053 55.089 56.100 0.069 0.000 0.943 174 R CB 1.136 31.419 30.300 -0.027 0.000 1.228 174 R HN 0.457 nan 8.270 nan 0.000 0.467 175 V N 1.097 121.071 119.914 0.100 0.000 2.461 175 V HA 0.554 4.674 4.120 -0.001 0.000 0.275 175 V C 0.163 176.314 176.094 0.095 0.000 1.047 175 V CA -0.183 62.161 62.300 0.072 0.000 0.955 175 V CB 0.915 32.764 31.823 0.043 0.000 0.988 175 V HN 0.876 nan 8.190 nan 0.000 0.471 176 A N 5.044 127.865 122.820 0.002 0.000 2.354 176 A HA 0.913 5.232 4.320 -0.001 0.000 0.321 176 A C -0.900 176.604 177.584 -0.134 0.000 1.125 176 A CA -0.597 51.376 52.037 -0.107 0.000 0.799 176 A CB 1.853 20.674 19.000 -0.298 0.000 1.293 176 A HN 0.603 nan 8.150 nan 0.000 0.452 177 V N 1.253 121.054 119.914 -0.189 0.000 2.604 177 V HA 0.308 4.428 4.120 -0.001 0.000 0.305 177 V C -0.199 175.738 176.094 -0.262 0.000 1.043 177 V CA -0.653 61.488 62.300 -0.265 0.000 0.888 177 V CB 1.844 33.430 31.823 -0.396 0.000 0.995 177 V HN 0.660 nan 8.190 nan 0.000 0.429 178 V N 3.965 123.733 119.914 -0.243 0.000 2.425 178 V HA 0.253 4.372 4.120 -0.001 0.000 0.276 178 V C 1.323 177.292 176.094 -0.208 0.000 1.017 178 V CA 1.180 63.355 62.300 -0.209 0.000 1.062 178 V CB 0.435 32.181 31.823 -0.128 0.000 0.997 178 V HN 1.182 nan 8.190 nan 0.000 0.476 179 E N 3.205 123.272 120.200 -0.222 0.000 2.276 179 E HA 0.212 4.561 4.350 -0.001 0.000 0.193 179 E C 0.922 177.442 176.600 -0.133 0.000 0.983 179 E CA 0.865 57.164 56.400 -0.168 0.000 0.861 179 E CB 0.435 30.035 29.700 -0.167 0.000 0.817 179 E HN 0.645 nan 8.360 nan 0.000 0.485 180 S N -1.150 114.448 115.700 -0.170 0.000 2.541 180 S HA 0.604 5.074 4.470 -0.001 0.000 0.271 180 S C -1.109 173.457 174.600 -0.057 0.000 1.133 180 S CA -0.476 57.672 58.200 -0.087 0.000 0.876 180 S CB 2.209 65.372 63.200 -0.061 0.000 1.105 180 S HN 0.288 nan 8.310 nan 0.000 0.470 181 V N 3.374 123.300 119.914 0.019 0.000 2.448 181 V HA 0.582 4.702 4.120 -0.001 0.000 0.295 181 V C -0.759 175.383 176.094 0.080 0.000 1.025 181 V CA -0.463 61.857 62.300 0.032 0.000 0.859 181 V CB 1.167 33.020 31.823 0.051 0.000 0.988 181 V HN 0.756 nan 8.190 nan 0.000 0.431 182 I N 3.502 124.138 120.570 0.109 0.000 2.439 182 I HA 0.533 4.703 4.170 -0.001 0.000 0.285 182 I C 1.015 177.082 176.117 -0.083 0.000 1.021 182 I CA -0.625 60.725 61.300 0.084 0.000 1.091 182 I CB 1.713 39.850 38.000 0.228 0.000 1.242 182 I HN 0.832 nan 8.210 nan 0.000 0.439 183 G N 4.322 112.966 108.800 -0.260 0.000 2.356 183 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.296 183 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.296 183 G C 1.035 175.564 174.900 -0.619 0.000 1.022 183 G CA 0.746 45.609 45.100 -0.396 0.000 0.961 183 G HN 1.524 nan 8.290 nan 0.000 0.510 184 G N -1.499 106.368 108.800 -1.556 0.000 2.245 184 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.264 184 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.264 184 G C 0.603 175.075 174.900 -0.712 0.000 0.985 184 G CA 0.979 45.449 45.100 -1.051 0.000 0.625 184 G HN 1.015 nan 8.290 nan 0.000 0.536 185 R N 0.002 120.304 120.500 -0.330 0.000 2.349 185 R HA 0.615 4.954 4.340 -0.001 0.000 0.299 185 R C 0.147 176.450 176.300 0.005 0.000 1.027 185 R CA -0.437 55.593 56.100 -0.116 0.000 0.958 185 R CB 0.828 31.183 30.300 0.092 0.000 1.047 185 R HN 0.264 nan 8.270 nan 0.000 0.468 186 L N 2.848 124.044 121.223 -0.044 0.000 2.309 186 L HA 0.502 4.841 4.340 -0.001 0.000 0.282 186 L C 0.382 177.100 176.870 -0.254 0.000 1.036 186 L CA -0.720 54.039 54.840 -0.134 0.000 0.806 186 L CB 1.452 43.354 42.059 -0.262 0.000 1.220 186 L HN 0.401 nan 8.230 nan 0.000 0.429 187 R N 3.671 123.784 120.500 -0.645 0.000 2.207 187 R HA 0.562 4.901 4.340 -0.001 0.000 0.334 187 R C -1.111 174.796 176.300 -0.655 0.000 1.013 187 R CA -0.474 54.857 56.100 -1.282 0.000 0.858 187 R CB 0.591 29.872 30.300 -1.699 0.000 1.094 187 R HN 0.607 nan 8.270 nan 0.000 0.457 188 L N 4.113 125.036 121.223 -0.499 0.000 2.379 188 L HA 0.690 5.030 4.340 -0.001 0.000 0.269 188 L C 0.124 176.771 176.870 -0.372 0.000 1.084 188 L CA -0.876 53.752 54.840 -0.354 0.000 0.802 188 L CB 1.524 43.421 42.059 -0.269 0.000 1.175 188 L HN 0.520 nan 8.230 nan 0.000 0.448 189 V N 1.334 121.064 119.914 -0.308 0.000 2.531 189 V HA 0.425 4.544 4.120 -0.001 0.000 0.301 189 V C -0.884 175.100 176.094 -0.183 0.000 1.034 189 V CA -0.802 61.359 62.300 -0.230 0.000 0.865 189 V CB 1.347 33.089 31.823 -0.134 0.000 0.995 189 V HN 0.416 nan 8.190 nan 0.000 0.424 190 Y N 3.283 123.556 120.300 -0.044 0.000 2.620 190 Y HA 0.355 4.903 4.550 -0.002 0.000 0.330 190 Y C 1.721 177.611 175.900 -0.015 0.000 1.186 190 Y CA 1.162 59.242 58.100 -0.035 0.000 1.467 190 Y CB 0.673 39.117 38.460 -0.027 0.000 1.262 190 Y HN 0.916 nan 8.280 nan 0.000 0.550 191 E N 2.241 122.539 120.200 0.163 0.000 2.150 191 E HA -0.020 4.330 4.350 -0.001 0.000 0.193 191 E C 0.955 177.613 176.600 0.097 0.000 0.985 191 E CA 1.356 57.826 56.400 0.116 0.000 0.814 191 E CB -0.468 29.295 29.700 0.106 0.000 0.752 191 E HN 0.701 nan 8.360 nan 0.000 0.466 192 E N 0.904 121.157 120.200 0.089 0.000 2.267 192 E HA 0.501 4.851 4.350 -0.001 0.000 0.241 192 E C 0.202 176.829 176.600 0.046 0.000 0.950 192 E CA 0.007 56.435 56.400 0.047 0.000 0.776 192 E CB -0.145 29.564 29.700 0.014 0.000 1.207 192 E HN 0.601 nan 8.360 nan 0.000 0.436 193 S N -0.177 115.564 115.700 0.069 0.000 2.579 193 S HA 0.489 4.958 4.470 -0.001 0.000 0.275 193 S C 0.922 175.540 174.600 0.030 0.000 1.345 193 S CA 0.533 58.781 58.200 0.079 0.000 1.031 193 S CB 1.452 64.699 63.200 0.079 0.000 0.892 193 S HN 0.993 nan 8.310 nan 0.000 0.529 194 E N 0.519 120.731 120.200 0.021 0.000 2.539 194 E HA 0.212 4.561 4.350 -0.001 0.000 0.215 194 E C 0.136 176.743 176.600 0.012 0.000 0.965 194 E CA 0.358 56.756 56.400 -0.003 0.000 1.019 194 E CB -0.085 29.592 29.700 -0.039 0.000 1.059 194 E HN 0.950 nan 8.360 nan 0.000 0.496 195 D N -2.482 117.937 120.400 0.031 0.000 2.596 195 D HA 0.217 4.857 4.640 -0.001 0.000 0.262 195 D C 0.635 176.957 176.300 0.036 0.000 1.210 195 D CA -0.661 53.357 54.000 0.031 0.000 0.873 195 D CB 1.064 41.884 40.800 0.033 0.000 1.408 195 D HN -0.024 nan 8.370 nan 0.000 0.441 196 R N -0.396 120.121 120.500 0.028 0.000 2.117 196 R HA -0.126 4.213 4.340 -0.001 0.000 0.243 196 R C 1.032 177.348 176.300 0.027 0.000 1.143 196 R CA 2.177 58.292 56.100 0.025 0.000 0.968 196 R CB -0.570 29.741 30.300 0.018 0.000 0.863 196 R HN 0.726 nan 8.270 nan 0.000 0.444 197 T N -0.244 114.331 114.554 0.034 0.000 3.438 197 T HA 0.103 4.453 4.350 -0.001 0.000 0.244 197 T C -0.866 173.864 174.700 0.049 0.000 1.269 197 T CA -0.594 61.526 62.100 0.033 0.000 1.371 197 T CB 0.320 69.208 68.868 0.034 0.000 1.002 197 T HN -0.052 nan 8.240 nan 0.000 0.637 198 D N 2.469 122.904 120.400 0.059 0.000 2.622 198 D HA 0.319 4.958 4.640 -0.001 0.000 0.262 198 D C -0.555 175.812 176.300 0.112 0.000 1.189 198 D CA -0.455 53.622 54.000 0.128 0.000 0.985 198 D CB 0.205 41.102 40.800 0.162 0.000 0.994 198 D HN 0.647 nan 8.370 nan 0.000 0.513 199 D N -0.389 120.035 120.400 0.041 0.000 2.449 199 D HA 0.539 5.179 4.640 -0.001 0.000 0.250 199 D C -0.921 175.369 176.300 -0.017 0.000 1.050 199 D CA -0.844 53.090 54.000 -0.110 0.000 1.024 199 D CB 1.018 41.681 40.800 -0.230 0.000 1.218 199 D HN 0.073 nan 8.370 nan 0.000 0.566 200 F N -0.262 119.480 119.950 -0.347 0.000 2.573 200 F HA 0.474 5.002 4.527 0.000 0.000 0.316 200 F C -1.927 173.757 175.800 -0.194 0.000 1.148 200 F CA -1.020 56.862 58.000 -0.197 0.000 0.940 200 F CB 1.252 40.092 39.000 -0.267 0.000 1.214 200 F HN 0.379 nan 8.300 nan 0.000 0.448 201 W N 6.825 127.861 121.300 -0.439 0.000 2.391 201 W HA 0.595 5.254 4.660 -0.002 0.000 0.311 201 W C -0.572 175.673 176.519 -0.457 0.000 1.087 201 W CA -0.345 56.815 57.345 -0.309 0.000 1.209 201 W CB 1.661 31.009 29.460 -0.188 0.000 1.273 201 W HN 0.862 nan 8.180 nan 0.000 0.482 202 C N 1.284 120.601 119.300 0.028 0.000 3.321 202 C HA 0.450 4.909 4.460 -0.001 0.000 0.329 202 C C -0.419 174.580 174.990 0.015 0.000 1.394 202 C CA -1.054 57.950 59.018 -0.023 0.000 1.291 202 C CB 1.297 29.051 27.740 0.024 0.000 1.606 202 C HN 0.741 nan 8.230 nan 0.000 0.463 203 H N 1.720 120.743 119.070 -0.079 0.000 2.615 203 H HA 0.265 4.820 4.556 -0.002 0.000 0.363 203 H C 1.328 176.519 175.328 -0.229 0.000 1.148 203 H CA 0.830 56.806 56.048 -0.119 0.000 1.401 203 H CB 1.511 31.208 29.762 -0.108 0.000 1.461 203 H HN 0.925 nan 8.280 nan 0.000 0.588 204 M N 2.283 121.469 119.600 -0.689 0.000 2.460 204 M HA -0.076 4.404 4.480 -0.001 0.000 0.263 204 M C 0.140 176.296 176.300 -0.241 0.000 1.071 204 M CA 1.336 56.173 55.300 -0.771 0.000 1.096 204 M CB -0.108 31.889 32.600 -1.005 0.000 1.408 204 M HN 0.363 nan 8.290 nan 0.000 0.463 205 H N 0.628 119.833 119.070 0.226 0.000 2.529 205 H HA 0.352 4.907 4.556 -0.001 0.000 0.277 205 H C 0.529 175.908 175.328 0.085 0.000 1.004 205 H CA -0.518 55.647 56.048 0.196 0.000 1.167 205 H CB -0.264 29.635 29.762 0.227 0.000 1.445 205 H HN 0.409 nan 8.280 nan 0.000 0.554 206 S N 2.881 118.673 115.700 0.154 0.000 2.571 206 S HA -0.040 4.429 4.470 -0.001 0.000 0.298 206 S C -1.212 173.411 174.600 0.039 0.000 1.280 206 S CA -0.814 57.428 58.200 0.071 0.000 1.052 206 S CB 0.766 63.998 63.200 0.053 0.000 0.799 206 S HN 0.220 nan 8.310 nan 0.000 0.501 207 P HA 0.123 nan 4.420 nan 0.000 0.253 207 P C 0.648 177.922 177.300 -0.042 0.000 1.260 207 P CA 0.351 63.477 63.100 0.042 0.000 0.800 207 P CB -0.006 31.776 31.700 0.136 0.000 1.162 208 L N -0.375 120.800 121.223 -0.080 0.000 2.554 208 L HA 0.243 4.582 4.340 -0.001 0.000 0.225 208 L C 1.395 178.014 176.870 -0.419 0.000 1.104 208 L CA -0.029 54.753 54.840 -0.097 0.000 0.866 208 L CB -0.110 42.014 42.059 0.108 0.000 1.047 208 L HN -0.043 nan 8.230 nan 0.000 0.468 209 I N -3.043 117.150 120.570 -0.628 0.000 2.493 209 I HA 0.491 4.660 4.170 -0.001 0.000 0.298 209 I C -0.699 174.729 176.117 -1.148 0.000 0.998 209 I CA -0.427 60.525 61.300 -0.580 0.000 1.137 209 I CB 1.690 39.632 38.000 -0.097 0.000 1.310 209 I HN -0.064 nan 8.210 nan 0.000 0.445 210 H N 3.255 121.937 119.070 -0.648 0.000 3.012 210 H HA 0.306 4.864 4.556 0.004 0.000 0.367 210 H C -0.718 173.950 175.328 -1.100 0.000 1.211 210 H CA -0.674 54.645 56.048 -1.215 0.000 1.139 210 H CB 1.520 30.281 29.762 -1.668 0.000 1.838 210 H HN 0.789 nan 8.280 nan 0.000 0.550 211 H N 1.552 119.910 119.070 -1.188 0.000 3.073 211 H HA -0.028 4.526 4.556 -0.004 0.000 0.340 211 H C -0.080 175.186 175.328 -0.103 0.000 1.054 211 H CA -0.110 55.674 56.048 -0.439 0.000 1.372 211 H CB 0.683 30.351 29.762 -0.158 0.000 1.314 211 H HN 0.286 nan 8.280 nan 0.000 0.603 212 I N 2.798 123.402 120.570 0.056 0.000 2.664 212 I HA -0.001 4.168 4.170 -0.001 0.000 0.284 212 I C 1.680 177.819 176.117 0.035 0.000 1.154 212 I CA 1.675 62.981 61.300 0.010 0.000 1.402 212 I CB -0.066 37.971 38.000 0.062 0.000 1.395 212 I HN 1.032 nan 8.210 nan 0.000 0.545 213 G N 5.939 114.671 108.800 -0.114 0.000 2.192 213 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.193 213 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.193 213 G C 0.604 175.381 174.900 -0.204 0.000 0.999 213 G CA 0.221 45.259 45.100 -0.103 0.000 0.659 213 G HN 0.662 nan 8.290 nan 0.000 0.503 214 W N 2.097 122.981 121.300 -0.694 0.000 2.355 214 W HA 0.014 4.686 4.660 0.020 0.000 0.309 214 W C 2.388 178.676 176.519 -0.385 0.000 1.206 214 W CA 2.726 59.654 57.345 -0.694 0.000 1.284 214 W CB -0.353 28.615 29.460 -0.819 0.000 1.145 214 W HN 0.220 nan 8.180 nan 0.000 0.502 215 S N 0.313 115.889 115.700 -0.207 0.000 2.370 215 S HA -0.273 4.196 4.470 -0.001 0.000 0.226 215 S C 2.128 176.611 174.600 -0.195 0.000 1.033 215 S CA 2.352 60.401 58.200 -0.252 0.000 1.011 215 S CB -1.049 62.197 63.200 0.077 0.000 0.852 215 S HN 0.490 nan 8.310 nan 0.000 0.457 216 R N 1.000 121.383 120.500 -0.195 0.000 2.119 216 R HA 0.166 4.505 4.340 -0.001 0.000 0.222 216 R C 2.334 178.571 176.300 -0.105 0.000 1.088 216 R CA 1.607 57.665 56.100 -0.071 0.000 0.984 216 R CB -1.512 28.704 30.300 -0.140 0.000 0.884 216 R HN 0.458 nan 8.270 nan 0.000 0.447 217 S N -0.304 115.290 115.700 -0.177 0.000 2.382 217 S HA -0.075 4.394 4.470 -0.001 0.000 0.228 217 S C 1.845 176.328 174.600 -0.196 0.000 1.027 217 S CA 1.676 59.792 58.200 -0.139 0.000 0.991 217 S CB -0.274 62.879 63.200 -0.078 0.000 0.823 217 S HN 0.437 nan 8.310 nan 0.000 0.469 218 I N 0.010 120.350 120.570 -0.383 0.000 3.941 218 I HA 0.396 4.565 4.170 -0.001 0.000 0.321 218 I C 1.682 177.660 176.117 -0.231 0.000 1.284 218 I CA 0.395 61.467 61.300 -0.381 0.000 1.226 218 I CB -0.564 36.920 38.000 -0.861 0.000 1.045 218 I HN 0.725 nan 8.210 nan 0.000 0.420 219 G N 0.611 109.307 108.800 -0.173 0.000 2.132 219 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.228 219 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.228 219 G C 0.227 175.096 174.900 -0.053 0.000 1.000 219 G CA 0.228 45.288 45.100 -0.068 0.000 0.693 219 G HN 0.622 nan 8.290 nan 0.000 0.515 220 H N 1.369 120.323 119.070 -0.194 0.000 2.580 220 H HA 0.426 4.980 4.556 -0.003 0.000 0.322 220 H C 1.160 176.505 175.328 0.028 0.000 1.082 220 H CA -0.325 55.647 56.048 -0.126 0.000 1.383 220 H CB 0.590 30.170 29.762 -0.304 0.000 1.450 220 H HN 0.421 nan 8.280 nan 0.000 0.505 221 R N 3.503 124.007 120.500 0.005 0.000 2.811 221 R HA 0.133 4.473 4.340 -0.001 0.000 0.265 221 R C -0.415 176.026 176.300 0.235 0.000 1.026 221 R CA 0.327 56.425 56.100 -0.003 0.000 1.142 221 R CB 0.278 30.515 30.300 -0.104 0.000 1.027 221 R HN 0.435 nan 8.270 nan 0.000 0.465 222 F N -2.107 117.864 119.950 0.035 0.000 2.619 222 F HA 0.518 5.040 4.527 -0.008 0.000 0.308 222 F C -0.360 175.406 175.800 -0.057 0.000 1.097 222 F CA -1.509 56.498 58.000 0.011 0.000 0.953 222 F CB 1.133 40.140 39.000 0.012 0.000 1.287 222 F HN 0.243 nan 8.300 nan 0.000 0.446 234 H N -0.165 118.975 119.070 0.115 0.000 2.511 234 H HA 0.630 5.185 4.556 -0.002 0.000 0.346 234 H C -0.149 175.285 175.328 0.176 0.000 1.128 234 H CA -0.434 55.663 56.048 0.082 0.000 1.342 234 H CB 1.351 31.114 29.762 0.002 0.000 1.470 234 H HN 0.343 nan 8.280 nan 0.000 0.546 235 F N -1.282 118.752 119.950 0.140 0.000 2.643 235 F HA 0.365 4.891 4.527 -0.001 0.000 0.314 235 F C -0.993 174.847 175.800 0.067 0.000 1.096 235 F CA -1.497 56.553 58.000 0.083 0.000 0.953 235 F CB 0.894 39.928 39.000 0.056 0.000 1.345 235 F HN 0.261 nan 8.300 nan 0.000 0.468 236 D N 1.190 121.713 120.400 0.204 0.000 2.372 236 D HA 0.193 4.832 4.640 -0.001 0.000 0.243 236 D C -0.163 176.192 176.300 0.092 0.000 1.121 236 D CA 0.121 54.186 54.000 0.108 0.000 0.898 236 D CB 1.358 42.255 40.800 0.161 0.000 1.202 236 D HN 0.609 nan 8.370 nan 0.000 0.428 237 T N 3.450 118.022 114.554 0.031 0.000 2.853 237 T HA 0.161 4.510 4.350 -0.001 0.000 0.298 237 T C -2.191 172.571 174.700 0.103 0.000 0.978 237 T CA -0.918 61.174 62.100 -0.013 0.000 1.152 237 T CB 0.400 69.275 68.868 0.012 0.000 0.914 237 T HN 0.093 nan 8.240 nan 0.000 0.539 238 P HA 0.060 nan 4.420 nan 0.000 0.255 238 P C -1.848 175.454 177.300 0.002 0.000 1.173 238 P CA -1.010 62.107 63.100 0.028 0.000 0.780 238 P CB 0.105 31.748 31.700 -0.095 0.000 0.758 239 P HA -0.221 nan 4.420 nan 0.000 0.217 239 P C 1.027 178.499 177.300 0.286 0.000 1.148 239 P CA 1.517 64.800 63.100 0.304 0.000 0.834 239 P CB -0.523 31.224 31.700 0.079 0.000 0.783 240 H N -2.112 117.031 119.070 0.122 0.000 2.560 240 H HA 0.023 4.578 4.556 -0.002 0.000 0.283 240 H C 1.461 176.826 175.328 0.061 0.000 1.028 240 H CA 0.496 56.598 56.048 0.089 0.000 1.221 240 H CB -1.210 28.578 29.762 0.044 0.000 1.363 240 H HN 0.159 nan 8.280 nan 0.000 0.594 241 L N -0.533 120.468 121.223 -0.370 0.000 2.446 241 L HA 0.151 4.490 4.340 -0.001 0.000 0.219 241 L C 0.083 176.837 176.870 -0.194 0.000 1.116 241 L CA -0.332 54.232 54.840 -0.459 0.000 0.844 241 L CB -0.054 41.438 42.059 -0.946 0.000 0.970 241 L HN 0.150 nan 8.230 nan 0.000 0.457 242 F N 1.043 121.057 119.950 0.107 0.000 2.459 242 F HA 0.265 4.794 4.527 0.003 0.000 0.346 242 F C 1.209 177.085 175.800 0.127 0.000 1.128 242 F CA -0.752 57.360 58.000 0.187 0.000 1.268 242 F CB 0.267 39.345 39.000 0.129 0.000 1.161 242 F HN -0.118 nan 8.300 nan 0.000 0.583 243 A N 2.078 125.063 122.820 0.275 0.000 2.565 243 A HA 0.406 4.726 4.320 -0.001 0.000 0.237 243 A C 0.392 178.051 177.584 0.124 0.000 1.053 243 A CA -0.209 51.878 52.037 0.084 0.000 0.755 243 A CB -0.636 18.398 19.000 0.057 0.000 0.980 243 A HN 0.875 nan 8.150 nan 0.000 0.506 244 K N 2.034 122.475 120.400 0.068 0.000 2.412 244 K HA 0.497 4.816 4.320 -0.001 0.000 0.281 244 K C -0.202 176.423 176.600 0.041 0.000 1.027 244 K CA 0.045 56.378 56.287 0.076 0.000 0.989 244 K CB 0.020 32.554 32.500 0.057 0.000 0.935 244 K HN 1.060 nan 8.250 nan 0.000 0.475 245 V N 1.475 121.408 119.914 0.032 0.000 2.481 245 V HA 0.636 4.755 4.120 -0.001 0.000 0.286 245 V C 1.036 177.084 176.094 -0.075 0.000 1.042 245 V CA -1.078 61.166 62.300 -0.093 0.000 0.928 245 V CB 0.783 32.455 31.823 -0.252 0.000 0.986 245 V HN 1.086 nan 8.190 nan 0.000 0.462 246 K N 1.943 122.301 120.400 -0.070 0.000 2.489 246 K HA 0.460 4.780 4.320 -0.001 0.000 0.278 246 K C 0.397 177.033 176.600 0.059 0.000 1.000 246 K CA 0.506 56.806 56.287 0.021 0.000 1.012 246 K CB -0.500 32.036 32.500 0.060 0.000 0.903 246 K HN 1.217 nan 8.250 nan 0.000 0.485 247 E N 0.534 120.768 120.200 0.057 0.000 2.289 247 E HA 0.513 4.862 4.350 -0.001 0.000 0.278 247 E C 0.182 176.814 176.600 0.053 0.000 1.032 247 E CA -0.099 56.333 56.400 0.053 0.000 0.854 247 E CB 0.639 30.358 29.700 0.032 0.000 1.046 247 E HN 1.703 nan 8.360 nan 0.000 0.409 248 V N -0.665 119.264 119.914 0.025 0.000 2.823 248 V HA 0.687 4.806 4.120 -0.001 0.000 0.312 248 V C -0.629 175.354 176.094 -0.186 0.000 1.072 248 V CA -1.185 61.093 62.300 -0.036 0.000 0.937 248 V CB 2.317 34.156 31.823 0.026 0.000 1.013 248 V HN 0.620 nan 8.190 nan 0.000 0.430 249 D N 3.419 123.696 120.400 -0.204 0.000 2.380 249 D HA 0.258 4.897 4.640 -0.001 0.000 0.230 249 D C 0.659 176.637 176.300 -0.537 0.000 1.154 249 D CA -0.018 53.822 54.000 -0.267 0.000 0.859 249 D CB 1.410 42.129 40.800 -0.135 0.000 1.045 249 D HN 0.854 nan 8.370 nan 0.000 0.495 250 Q N 1.842 121.181 119.800 -0.769 0.000 2.201 250 Q HA 0.098 4.437 4.340 -0.001 0.000 0.217 250 Q C 0.155 175.788 176.000 -0.611 0.000 0.860 250 Q CA -0.231 54.783 55.803 -1.315 0.000 0.984 250 Q CB 0.165 27.785 28.738 -1.864 0.000 1.095 250 Q HN 0.276 nan 8.270 nan 0.000 0.477 251 S N -1.920 113.589 115.700 -0.319 0.000 2.539 251 S HA 0.314 4.783 4.470 -0.001 0.000 0.221 251 S C 0.923 175.479 174.600 -0.072 0.000 0.987 251 S CA 0.055 58.159 58.200 -0.161 0.000 0.929 251 S CB 0.702 63.823 63.200 -0.131 0.000 0.832 251 S HN 0.417 nan 8.310 nan 0.000 0.492 252 G N 1.057 109.830 108.800 -0.044 0.000 2.882 252 G HA2 0.525 4.485 3.960 -0.001 0.000 0.164 252 G HA3 0.525 4.485 3.960 -0.001 0.000 0.164 252 G C -0.084 174.850 174.900 0.058 0.000 1.429 252 G CA -0.138 44.965 45.100 0.005 0.000 1.059 252 G HN 0.560 nan 8.290 nan 0.000 0.581 253 E N -0.509 119.726 120.200 0.058 0.000 2.614 253 E HA 0.275 4.624 4.350 -0.001 0.000 0.245 253 E C -0.375 176.325 176.600 0.168 0.000 1.039 253 E CA -0.110 56.327 56.400 0.062 0.000 0.948 253 E CB -0.251 29.450 29.700 0.002 0.000 0.937 253 E HN 0.417 nan 8.360 nan 0.000 0.498 254 W N 2.611 123.835 121.300 -0.127 0.000 3.349 254 W HA 0.638 5.293 4.660 -0.008 0.000 0.325 254 W C -0.748 175.646 176.519 -0.208 0.000 1.198 254 W CA -1.414 55.838 57.345 -0.156 0.000 0.985 254 W CB 1.073 30.509 29.460 -0.040 0.000 1.556 254 W HN 0.484 nan 8.180 nan 0.000 0.610 255 F N 2.146 121.571 119.950 -0.876 0.000 2.553 255 F HA 0.322 4.842 4.527 -0.012 0.000 0.356 255 F C 0.869 176.546 175.800 -0.205 0.000 1.142 255 F CA 0.852 58.497 58.000 -0.591 0.000 1.322 255 F CB -0.051 38.475 39.000 -0.789 0.000 1.126 255 F HN 0.190 nan 8.300 nan 0.000 0.599 256 K N 1.758 122.184 120.400 0.044 0.000 2.502 256 K HA 0.382 4.701 4.320 -0.001 0.000 0.257 256 K C -0.634 175.969 176.600 0.005 0.000 0.938 256 K CA -0.987 55.325 56.287 0.041 0.000 0.819 256 K CB 0.752 33.266 32.500 0.023 0.000 1.333 256 K HN 0.699 nan 8.250 nan 0.000 0.434 257 E N 0.329 120.518 120.200 -0.018 0.000 2.694 257 E HA 0.241 4.590 4.350 -0.001 0.000 0.250 257 E C 1.034 177.607 176.600 -0.045 0.000 0.963 257 E CA 1.863 58.226 56.400 -0.062 0.000 0.949 257 E CB 0.212 29.874 29.700 -0.063 0.000 0.911 257 E HN 1.169 nan 8.360 nan 0.000 0.500 258 G N 3.060 111.827 108.800 -0.055 0.000 2.201 258 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.212 258 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.212 258 G C 0.325 175.225 174.900 0.001 0.000 0.994 258 G CA -0.312 44.772 45.100 -0.028 0.000 0.644 258 G HN 0.441 nan 8.290 nan 0.000 0.508 259 M N 1.360 120.964 119.600 0.007 0.000 2.245 259 M HA 0.329 4.809 4.480 -0.001 0.000 0.344 259 M C 0.418 176.760 176.300 0.070 0.000 1.170 259 M CA 0.290 55.609 55.300 0.032 0.000 1.135 259 M CB 0.588 33.213 32.600 0.042 0.000 1.574 259 M HN -0.059 nan 8.290 nan 0.000 0.452 260 K N 4.358 124.806 120.400 0.080 0.000 2.098 260 K HA 0.826 5.145 4.320 -0.001 0.000 0.258 260 K C -0.636 175.998 176.600 0.057 0.000 0.973 260 K CA -0.513 55.853 56.287 0.131 0.000 0.898 260 K CB 1.499 34.116 32.500 0.196 0.000 1.057 260 K HN 0.741 nan 8.250 nan 0.000 0.447 261 L N -2.479 118.827 121.223 0.138 0.000 2.933 261 L HA 0.533 4.873 4.340 -0.001 0.000 0.271 261 L C -0.994 176.022 176.870 0.243 0.000 1.071 261 L CA -1.179 53.735 54.840 0.123 0.000 0.938 261 L CB 1.628 43.864 42.059 0.294 0.000 1.534 261 L HN 0.395 nan 8.230 nan 0.000 0.396 262 E N 0.235 120.564 120.200 0.216 0.000 2.202 262 E HA 0.810 5.159 4.350 -0.001 0.000 0.272 262 E C -0.991 175.789 176.600 0.301 0.000 0.951 262 E CA -0.957 55.629 56.400 0.309 0.000 0.813 262 E CB 2.262 32.150 29.700 0.313 0.000 1.151 262 E HN 0.807 nan 8.360 nan 0.000 0.398 263 A N 2.507 125.501 122.820 0.291 0.000 2.488 263 A HA 0.443 4.763 4.320 -0.001 0.000 0.298 263 A C -0.782 176.953 177.584 0.251 0.000 1.044 263 A CA -0.739 51.457 52.037 0.265 0.000 0.693 263 A CB 0.688 19.913 19.000 0.376 0.000 1.272 263 A HN 0.618 nan 8.150 nan 0.000 0.402 264 I N 2.234 122.927 120.570 0.205 0.000 2.662 264 I HA -0.015 4.154 4.170 -0.001 0.000 0.285 264 I C 0.251 176.474 176.117 0.177 0.000 1.161 264 I CA 0.181 61.600 61.300 0.199 0.000 1.415 264 I CB 0.414 38.526 38.000 0.187 0.000 1.385 264 I HN 0.628 nan 8.210 nan 0.000 0.552 265 D N 10.575 131.046 120.400 0.118 0.000 2.412 265 D HA 0.014 4.653 4.640 -0.001 0.000 0.257 265 D C -1.333 174.919 176.300 -0.079 0.000 1.217 265 D CA -1.937 52.058 54.000 -0.008 0.000 0.897 265 D CB 1.124 41.949 40.800 0.042 0.000 1.132 265 D HN 0.270 nan 8.370 nan 0.000 0.493 266 P HA -0.094 nan 4.420 nan 0.000 0.223 266 P C 1.360 178.608 177.300 -0.087 0.000 1.151 266 P CA 0.689 63.659 63.100 -0.217 0.000 0.787 266 P CB 0.375 31.789 31.700 -0.477 0.000 0.788 267 L N -1.725 119.449 121.223 -0.081 0.000 2.567 267 L HA 0.206 4.545 4.340 -0.001 0.000 0.225 267 L C 0.809 177.690 176.870 0.019 0.000 1.119 267 L CA 0.257 55.093 54.840 -0.008 0.000 0.871 267 L CB -0.247 41.816 42.059 0.007 0.000 1.036 267 L HN -0.037 nan 8.230 nan 0.000 0.459 268 N N 0.004 118.721 118.700 0.029 0.000 2.685 268 N HA 0.168 4.908 4.740 -0.001 0.000 0.252 268 N C 0.008 175.578 175.510 0.099 0.000 1.261 268 N CA -0.234 52.854 53.050 0.064 0.000 0.768 268 N CB 0.878 39.406 38.487 0.068 0.000 1.304 268 N HN -0.071 nan 8.380 nan 0.000 0.536 269 L N 0.756 122.042 121.223 0.105 0.000 2.622 269 L HA 0.111 4.450 4.340 -0.001 0.000 0.233 269 L C 1.658 178.636 176.870 0.180 0.000 1.156 269 L CA 0.567 55.497 54.840 0.151 0.000 0.866 269 L CB -0.076 42.059 42.059 0.126 0.000 0.980 269 L HN 0.346 nan 8.230 nan 0.000 0.448 270 S N -1.477 114.307 115.700 0.141 0.000 2.527 270 S HA 0.016 4.485 4.470 -0.001 0.000 0.222 270 S C 0.957 175.703 174.600 0.243 0.000 0.985 270 S CA 0.696 58.951 58.200 0.092 0.000 0.921 270 S CB -0.204 63.030 63.200 0.057 0.000 0.772 270 S HN 0.614 nan 8.310 nan 0.000 0.529 271 T N -0.121 114.605 114.554 0.287 0.000 2.863 271 T HA 0.717 5.066 4.350 -0.001 0.000 0.285 271 T C -0.554 174.289 174.700 0.237 0.000 1.009 271 T CA -0.770 61.482 62.100 0.253 0.000 0.989 271 T CB 1.285 70.231 68.868 0.130 0.000 1.004 271 T HN 0.020 nan 8.240 nan 0.000 0.455 272 I N 2.003 122.663 120.570 0.150 0.000 2.359 272 I HA 0.490 4.659 4.170 -0.001 0.000 0.294 272 I C -0.078 176.072 176.117 0.054 0.000 0.987 272 I CA -0.776 60.567 61.300 0.071 0.000 1.225 272 I CB 1.224 39.176 38.000 -0.079 0.000 1.366 272 I HN 0.698 nan 8.210 nan 0.000 0.466 273 C N 4.944 124.296 119.300 0.086 0.000 2.614 273 C HA 0.442 4.902 4.460 -0.001 0.000 0.320 273 C C 0.309 175.332 174.990 0.055 0.000 1.200 273 C CA -0.827 58.206 59.018 0.026 0.000 1.700 273 C CB 1.728 29.508 27.740 0.065 0.000 2.275 273 C HN 0.441 nan 8.230 nan 0.000 0.492 274 V N 2.687 122.532 119.914 -0.115 0.000 2.493 274 V HA 0.422 4.541 4.120 -0.001 0.000 0.292 274 V C 0.650 176.815 176.094 0.117 0.000 1.016 274 V CA 0.873 63.121 62.300 -0.086 0.000 1.097 274 V CB -0.013 31.400 31.823 -0.683 0.000 0.947 274 V HN 1.108 nan 8.190 nan 0.000 0.479 275 A N 4.683 127.677 122.820 0.291 0.000 2.569 275 A HA 0.937 5.256 4.320 -0.001 0.000 0.290 275 A C -0.434 177.288 177.584 0.231 0.000 1.136 275 A CA -0.624 51.558 52.037 0.242 0.000 0.710 275 A CB 2.261 21.418 19.000 0.261 0.000 1.303 275 A HN 0.625 nan 8.150 nan 0.000 0.413 276 T N 0.380 115.002 114.554 0.114 0.000 2.909 276 T HA 0.475 4.824 4.350 -0.001 0.000 0.299 276 T C -0.633 174.010 174.700 -0.095 0.000 1.073 276 T CA -0.276 61.852 62.100 0.047 0.000 0.999 276 T CB 1.255 70.144 68.868 0.035 0.000 1.098 276 T HN 0.692 nan 8.240 nan 0.000 0.477 277 I N 3.434 123.946 120.570 -0.097 0.000 2.452 277 I HA 0.232 4.402 4.170 -0.001 0.000 0.287 277 I C 1.459 177.396 176.117 -0.300 0.000 1.079 277 I CA -0.335 60.848 61.300 -0.196 0.000 1.387 277 I CB 0.036 37.968 38.000 -0.113 0.000 1.404 277 I HN 0.674 nan 8.210 nan 0.000 0.522 278 R N 2.611 122.796 120.500 -0.524 0.000 2.279 278 R HA 0.325 4.664 4.340 -0.001 0.000 0.195 278 R C 0.322 176.230 176.300 -0.653 0.000 0.905 278 R CA 0.081 55.700 56.100 -0.801 0.000 1.044 278 R CB 0.379 29.636 30.300 -1.739 0.000 1.056 278 R HN 0.548 nan 8.270 nan 0.000 0.535 279 K N -0.214 119.920 120.400 -0.443 0.000 2.569 279 K HA 0.262 4.582 4.320 -0.001 0.000 0.259 279 K C -1.670 174.848 176.600 -0.137 0.000 0.932 279 K CA -0.263 55.879 56.287 -0.242 0.000 0.833 279 K CB 2.330 34.708 32.500 -0.204 0.000 1.340 279 K HN -0.259 nan 8.250 nan 0.000 0.429 280 V N 5.692 125.580 119.914 -0.043 0.000 2.328 280 V HA 0.441 4.560 4.120 -0.001 0.000 0.278 280 V C 0.089 176.223 176.094 0.067 0.000 1.021 280 V CA -0.736 61.592 62.300 0.047 0.000 0.838 280 V CB 0.610 32.520 31.823 0.146 0.000 0.999 280 V HN 0.614 nan 8.190 nan 0.000 0.447 281 L N 3.213 124.490 121.223 0.091 0.000 2.472 281 L HA 0.771 5.110 4.340 -0.001 0.000 0.256 281 L C 1.021 177.949 176.870 0.096 0.000 1.111 281 L CA -0.591 54.296 54.840 0.078 0.000 0.800 281 L CB 0.789 42.897 42.059 0.082 0.000 1.286 281 L HN 0.680 nan 8.230 nan 0.000 0.479 282 A N -0.740 122.115 122.820 0.059 0.000 2.310 282 A HA 0.201 4.520 4.320 -0.001 0.000 0.260 282 A C 0.258 177.941 177.584 0.165 0.000 1.112 282 A CA 0.200 52.270 52.037 0.055 0.000 0.804 282 A CB -0.248 18.757 19.000 0.008 0.000 1.081 282 A HN 0.940 nan 8.150 nan 0.000 0.499 283 D N -1.591 118.881 120.400 0.121 0.000 2.997 283 D HA -0.160 4.480 4.640 -0.001 0.000 0.226 283 D C 0.852 177.209 176.300 0.095 0.000 1.189 283 D CA 2.531 56.636 54.000 0.175 0.000 0.834 283 D CB -1.263 39.754 40.800 0.362 0.000 1.105 283 D HN 1.860 nan 8.370 nan 0.000 0.415 284 G N -2.245 106.558 108.800 0.005 0.000 2.157 284 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.239 284 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.239 284 G C 0.207 174.903 174.900 -0.340 0.000 0.982 284 G CA -0.123 44.892 45.100 -0.143 0.000 0.650 284 G HN 0.397 nan 8.290 nan 0.000 0.527 285 F N 0.016 120.041 119.950 0.126 0.000 2.370 285 F HA 0.775 5.294 4.527 -0.013 0.000 0.324 285 F C 0.953 176.763 175.800 0.017 0.000 1.116 285 F CA -0.540 57.537 58.000 0.129 0.000 1.123 285 F CB 1.009 40.162 39.000 0.256 0.000 1.238 285 F HN -0.029 nan 8.300 nan 0.000 0.536 286 L N 3.206 124.520 121.223 0.152 0.000 2.431 286 L HA 0.414 4.754 4.340 -0.001 0.000 0.266 286 L C -0.942 175.900 176.870 -0.047 0.000 0.978 286 L CA -0.924 53.882 54.840 -0.057 0.000 0.822 286 L CB 1.866 43.744 42.059 -0.302 0.000 1.310 286 L HN 0.389 nan 8.230 nan 0.000 0.409 287 M N 4.260 123.769 119.600 -0.152 0.000 2.108 287 M HA 0.493 4.973 4.480 -0.001 0.000 0.354 287 M C -0.490 175.539 176.300 -0.452 0.000 1.229 287 M CA -0.100 55.051 55.300 -0.247 0.000 1.081 287 M CB 0.865 33.328 32.600 -0.228 0.000 1.606 287 M HN 0.401 nan 8.290 nan 0.000 0.467 288 I N 1.610 121.842 120.570 -0.562 0.000 2.509 288 I HA 0.701 4.870 4.170 -0.001 0.000 0.293 288 I C 0.478 176.016 176.117 -0.965 0.000 1.020 288 I CA -0.628 60.294 61.300 -0.630 0.000 1.088 288 I CB 2.413 40.225 38.000 -0.314 0.000 1.267 288 I HN 0.726 nan 8.210 nan 0.000 0.430 289 G N 5.819 114.301 108.800 -0.529 0.000 2.482 289 G HA2 0.732 4.692 3.960 -0.001 0.000 0.317 289 G HA3 0.732 4.692 3.960 -0.001 0.000 0.317 289 G C -0.971 173.965 174.900 0.060 0.000 1.241 289 G CA -0.531 44.444 45.100 -0.209 0.000 0.967 289 G HN 0.454 nan 8.290 nan 0.000 0.482 290 I N 1.779 122.498 120.570 0.249 0.000 2.304 290 I HA 0.126 4.295 4.170 -0.001 0.000 0.291 290 I C -0.557 175.664 176.117 0.173 0.000 1.018 290 I CA -0.665 60.791 61.300 0.260 0.000 1.260 290 I CB 1.291 39.477 38.000 0.310 0.000 1.390 290 I HN 0.308 nan 8.210 nan 0.000 0.475 291 D N 5.268 125.748 120.400 0.134 0.000 2.458 291 D HA 0.310 4.949 4.640 -0.001 0.000 0.243 291 D C 1.102 177.461 176.300 0.098 0.000 1.146 291 D CA 1.225 55.306 54.000 0.135 0.000 0.877 291 D CB 0.944 41.852 40.800 0.180 0.000 1.176 291 D HN 0.837 nan 8.370 nan 0.000 0.461 292 G N 1.415 110.287 108.800 0.119 0.000 2.258 292 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.233 292 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.233 292 G C 0.697 175.649 174.900 0.087 0.000 1.006 292 G CA 0.157 45.315 45.100 0.098 0.000 0.620 292 G HN 0.472 nan 8.290 nan 0.000 0.511 293 S N 1.390 117.152 115.700 0.103 0.000 2.384 293 S HA 0.639 5.108 4.470 -0.001 0.000 0.227 293 S C 0.015 174.686 174.600 0.118 0.000 1.257 293 S CA 0.838 59.097 58.200 0.099 0.000 1.249 293 S CB 0.949 64.211 63.200 0.104 0.000 1.018 293 S HN 1.401 nan 8.310 nan 0.000 0.478 294 E N 0.966 121.231 120.200 0.108 0.000 2.244 294 E HA 0.796 5.145 4.350 -0.001 0.000 0.260 294 E C 0.009 176.625 176.600 0.027 0.000 0.884 294 E CA -0.575 55.890 56.400 0.107 0.000 0.777 294 E CB 0.951 30.784 29.700 0.221 0.000 1.197 294 E HN 0.552 nan 8.360 nan 0.000 0.416 298 G N 0.207 108.552 108.800 -0.757 0.000 2.195 298 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.246 298 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.246 298 G C 1.690 175.891 174.900 -1.166 0.000 0.984 298 G CA 1.765 45.887 45.100 -1.629 0.000 0.633 298 G HN 1.875 nan 8.290 nan 0.000 0.525 299 S N 0.009 115.296 115.700 -0.688 0.000 2.469 299 S HA -0.027 4.443 4.470 -0.001 0.000 0.238 299 S C 1.424 175.770 174.600 -0.423 0.000 0.998 299 S CA 1.750 59.568 58.200 -0.638 0.000 0.957 299 S CB -0.096 62.608 63.200 -0.826 0.000 0.764 299 S HN 0.442 nan 8.310 nan 0.000 0.514 300 D N -0.187 120.030 120.400 -0.305 0.000 2.350 300 D HA 0.065 4.704 4.640 -0.001 0.000 0.213 300 D C -0.279 176.147 176.300 0.209 0.000 1.031 300 D CA -0.101 53.893 54.000 -0.011 0.000 0.861 300 D CB -0.059 40.775 40.800 0.057 0.000 0.926 300 D HN 0.459 nan 8.370 nan 0.000 0.520 301 W N 2.083 123.331 121.300 -0.086 0.000 2.257 301 W HA 0.085 4.743 4.660 -0.002 0.000 0.337 301 W C 0.460 176.868 176.519 -0.185 0.000 1.321 301 W CA -0.757 56.431 57.345 -0.262 0.000 1.267 301 W CB -0.735 28.580 29.460 -0.241 0.000 1.187 301 W HN -0.193 nan 8.180 nan 0.000 0.565 302 F N 0.798 120.836 119.950 0.146 0.000 2.579 302 F HA 0.607 5.137 4.527 0.004 0.000 0.324 302 F C -0.504 175.275 175.800 -0.035 0.000 1.058 302 F CA -1.980 56.033 58.000 0.022 0.000 0.944 302 F CB 0.500 39.427 39.000 -0.122 0.000 1.245 302 F HN 0.193 nan 8.300 nan 0.000 0.477 303 C N 2.851 122.260 119.300 0.183 0.000 2.255 303 C HA 0.670 5.129 4.460 -0.001 0.000 0.326 303 C C -1.150 173.950 174.990 0.183 0.000 1.258 303 C CA -0.517 58.634 59.018 0.222 0.000 1.676 303 C CB -1.304 26.713 27.740 0.462 0.000 2.314 303 C HN 0.666 nan 8.230 nan 0.000 0.509 304 Y N 4.352 124.845 120.300 0.321 0.000 2.429 304 Y HA 0.398 4.945 4.550 -0.004 0.000 0.342 304 Y C 0.808 176.873 175.900 0.275 0.000 1.004 304 Y CA -0.507 57.762 58.100 0.282 0.000 1.075 304 Y CB 0.592 39.143 38.460 0.151 0.000 1.214 304 Y HN 0.670 nan 8.280 nan 0.000 0.455 305 H N 1.656 120.965 119.070 0.397 0.000 2.790 305 H HA 0.140 4.695 4.556 -0.001 0.000 0.358 305 H C 0.761 176.042 175.328 -0.080 0.000 1.103 305 H CA 0.604 56.666 56.048 0.023 0.000 1.426 305 H CB 1.488 31.184 29.762 -0.111 0.000 1.424 305 H HN 0.962 nan 8.280 nan 0.000 0.599 306 A N 2.971 125.347 122.820 -0.740 0.000 2.024 306 A HA -0.179 4.140 4.320 -0.001 0.000 0.220 306 A C 2.165 179.599 177.584 -0.250 0.000 1.164 306 A CA 1.946 53.670 52.037 -0.522 0.000 0.643 306 A CB -0.766 18.035 19.000 -0.331 0.000 0.806 306 A HN 0.839 nan 8.150 nan 0.000 0.451 307 T N -2.699 111.833 114.554 -0.036 0.000 3.129 307 T HA 0.190 4.539 4.350 -0.001 0.000 0.251 307 T C 0.861 175.584 174.700 0.038 0.000 1.117 307 T CA 0.578 62.727 62.100 0.082 0.000 1.034 307 T CB -0.553 68.439 68.868 0.206 0.000 0.968 307 T HN 0.299 nan 8.240 nan 0.000 0.526 308 S N 2.991 118.701 115.700 0.017 0.000 2.558 308 S HA 0.111 4.580 4.470 -0.001 0.000 0.293 308 S C -1.630 172.837 174.600 -0.221 0.000 1.292 308 S CA -1.004 57.158 58.200 -0.063 0.000 1.063 308 S CB 0.672 63.824 63.200 -0.080 0.000 0.831 308 S HN 0.190 nan 8.310 nan 0.000 0.499 309 P HA 0.164 nan 4.420 nan 0.000 0.245 309 P C 0.364 177.339 177.300 -0.542 0.000 1.212 309 P CA 0.214 63.137 63.100 -0.296 0.000 0.774 309 P CB 0.196 31.823 31.700 -0.121 0.000 0.999 310 S N -0.320 115.006 115.700 -0.623 0.000 2.575 310 S HA 0.181 4.650 4.470 -0.001 0.000 0.215 310 S C 0.946 174.945 174.600 -1.001 0.000 0.966 310 S CA -0.180 57.574 58.200 -0.743 0.000 0.911 310 S CB -0.587 62.134 63.200 -0.798 0.000 0.780 310 S HN 0.238 nan 8.310 nan 0.000 0.514 311 I N -2.277 117.610 120.570 -1.138 0.000 2.689 311 I HA 0.806 4.975 4.170 -0.001 0.000 0.299 311 I C -1.430 174.090 176.117 -0.995 0.000 1.059 311 I CA -1.240 59.629 61.300 -0.718 0.000 1.055 311 I CB 1.859 39.729 38.000 -0.217 0.000 1.243 311 I HN -0.163 nan 8.210 nan 0.000 0.425 312 F N 2.333 122.118 119.950 -0.274 0.000 2.645 312 F HA 0.668 5.196 4.527 0.001 0.000 0.310 312 F C -2.574 172.585 175.800 -1.069 0.000 1.102 312 F CA -2.188 55.352 58.000 -0.767 0.000 0.952 312 F CB 1.732 40.215 39.000 -0.862 0.000 1.326 312 F HN 0.274 nan 8.300 nan 0.000 0.456 313 P HA 0.100 nan 4.420 nan 0.000 0.272 313 P C -0.362 176.735 177.300 -0.338 0.000 1.230 313 P CA -0.165 62.420 63.100 -0.858 0.000 0.788 313 P CB 0.937 32.254 31.700 -0.640 0.000 0.949 314 V N 1.547 121.219 119.914 -0.403 0.000 2.681 314 V HA 0.137 4.256 4.120 -0.001 0.000 0.306 314 V C 1.863 177.758 176.094 -0.331 0.000 1.077 314 V CA 2.414 64.328 62.300 -0.644 0.000 1.224 314 V CB -0.675 30.541 31.823 -1.012 0.000 0.879 314 V HN 1.105 nan 8.190 nan 0.000 0.494 315 G N 4.418 113.142 108.800 -0.126 0.000 2.279 315 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.223 315 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.223 315 G C 0.670 175.592 174.900 0.036 0.000 1.015 315 G CA 0.605 45.710 45.100 0.008 0.000 0.621 315 G HN 0.785 nan 8.290 nan 0.000 0.506 316 F N 1.853 121.741 119.950 -0.103 0.000 2.087 316 F HA -0.182 4.346 4.527 0.001 0.000 0.299 316 F C 2.823 178.524 175.800 -0.164 0.000 1.100 316 F CA 2.960 60.874 58.000 -0.144 0.000 1.226 316 F CB -0.656 38.228 39.000 -0.193 0.000 0.983 316 F HN 0.353 nan 8.300 nan 0.000 0.479 317 C N 0.067 119.312 119.300 -0.092 0.000 2.432 317 C HA -0.172 4.287 4.460 -0.001 0.000 0.277 317 C C 2.734 177.621 174.990 -0.172 0.000 1.249 317 C CA 1.350 60.254 59.018 -0.190 0.000 1.725 317 C CB -1.238 26.480 27.740 -0.036 0.000 2.028 317 C HN 0.588 nan 8.230 nan 0.000 0.477 318 E N 0.174 120.346 120.200 -0.048 0.000 2.051 318 E HA -0.207 4.143 4.350 -0.001 0.000 0.192 318 E C 2.244 178.782 176.600 -0.104 0.000 0.991 318 E CA 1.408 57.789 56.400 -0.033 0.000 0.799 318 E CB -0.179 29.549 29.700 0.047 0.000 0.748 318 E HN 0.465 nan 8.360 nan 0.000 0.449 319 I N 1.503 121.984 120.570 -0.148 0.000 2.493 319 I HA -0.131 4.038 4.170 -0.001 0.000 0.254 319 I C 1.312 177.287 176.117 -0.237 0.000 1.160 319 I CA 1.034 62.235 61.300 -0.165 0.000 1.445 319 I CB -0.632 37.282 38.000 -0.143 0.000 1.086 319 I HN 0.252 nan 8.210 nan 0.000 0.433 320 N N -0.283 118.197 118.700 -0.367 0.000 2.203 320 N HA 0.228 4.968 4.740 -0.001 0.000 0.207 320 N C 0.492 175.850 175.510 -0.253 0.000 1.130 320 N CA 0.113 52.926 53.050 -0.395 0.000 0.861 320 N CB 0.299 38.347 38.487 -0.732 0.000 1.005 320 N HN 0.497 nan 8.380 nan 0.000 0.507 321 M N 0.422 119.915 119.600 -0.179 0.000 2.297 321 M HA -0.224 4.255 4.480 -0.001 0.000 0.200 321 M C -1.058 175.202 176.300 -0.067 0.000 0.414 321 M CA 0.791 56.032 55.300 -0.098 0.000 0.449 321 M CB -1.820 30.740 32.600 -0.068 0.000 1.436 321 M HN 0.027 nan 8.290 nan 0.000 0.912 322 I N -0.345 120.165 120.570 -0.100 0.000 2.404 322 I HA 0.328 4.498 4.170 -0.001 0.000 0.293 322 I C 0.760 176.875 176.117 -0.004 0.000 0.992 322 I CA -0.860 60.418 61.300 -0.037 0.000 1.149 322 I CB 1.788 39.664 38.000 -0.206 0.000 1.315 322 I HN 0.053 nan 8.210 nan 0.000 0.446 323 E N 4.613 124.852 120.200 0.065 0.000 2.606 323 E HA 0.021 4.370 4.350 -0.001 0.000 0.248 323 E C -0.965 175.650 176.600 0.024 0.000 1.005 323 E CA 0.028 56.457 56.400 0.049 0.000 0.946 323 E CB 0.305 30.051 29.700 0.077 0.000 0.928 323 E HN 0.280 nan 8.360 nan 0.000 0.494 324 L N 4.670 125.885 121.223 -0.013 0.000 2.276 324 L HA 0.329 4.668 4.340 -0.001 0.000 0.286 324 L C -0.453 176.342 176.870 -0.125 0.000 1.061 324 L CA 0.082 54.887 54.840 -0.058 0.000 0.807 324 L CB 1.361 43.387 42.059 -0.055 0.000 1.177 324 L HN 0.401 nan 8.230 nan 0.000 0.429 325 T N 7.733 122.210 114.554 -0.127 0.000 2.729 325 T HA 0.404 4.753 4.350 -0.001 0.000 0.296 325 T C -2.361 172.136 174.700 -0.338 0.000 0.928 325 T CA -0.818 61.186 62.100 -0.159 0.000 1.045 325 T CB 0.640 69.468 68.868 -0.067 0.000 0.902 325 T HN 0.504 nan 8.240 nan 0.000 0.500 326 P HA 0.408 nan 4.420 nan 0.000 0.279 326 P C -2.775 174.248 177.300 -0.462 0.000 1.276 326 P CA -2.170 60.460 63.100 -0.783 0.000 0.801 326 P CB -0.466 30.790 31.700 -0.740 0.000 1.127 327 P HA 0.114 nan 4.420 nan 0.000 0.267 327 P C 0.106 177.385 177.300 -0.035 0.000 1.200 327 P CA 0.300 63.284 63.100 -0.194 0.000 0.772 327 P CB -0.153 31.468 31.700 -0.131 0.000 0.855 328 R N 1.938 122.443 120.500 0.009 0.000 2.585 328 R HA 0.391 4.730 4.340 -0.001 0.000 0.275 328 R C 1.469 177.816 176.300 0.078 0.000 1.018 328 R CA 0.369 56.492 56.100 0.040 0.000 1.072 328 R CB -1.667 28.656 30.300 0.039 0.000 0.953 328 R HN 0.979 nan 8.270 nan 0.000 0.419 329 G N -0.356 108.490 108.800 0.076 0.000 2.179 329 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 329 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 329 G C 0.078 175.042 174.900 0.107 0.000 0.977 329 G CA 0.565 45.711 45.100 0.077 0.000 0.641 329 G HN 1.386 nan 8.290 nan 0.000 0.533 330 Y N 2.288 122.597 120.300 0.016 0.000 2.365 330 Y HA 0.459 5.009 4.550 -0.000 0.000 0.340 330 Y C 1.791 177.714 175.900 0.038 0.000 1.016 330 Y CA 0.763 58.888 58.100 0.043 0.000 1.196 330 Y CB 1.271 39.749 38.460 0.031 0.000 1.167 330 Y HN 0.236 nan 8.280 nan 0.000 0.509 331 T N 0.250 114.603 114.554 -0.334 0.000 3.037 331 T HA 0.151 4.500 4.350 -0.001 0.000 0.252 331 T C 0.909 175.506 174.700 -0.171 0.000 1.073 331 T CA 0.347 62.342 62.100 -0.176 0.000 1.091 331 T CB -0.220 68.569 68.868 -0.132 0.000 0.935 331 T HN 0.521 nan 8.240 nan 0.000 0.488 332 K N 1.965 122.154 120.400 -0.352 0.000 2.110 332 K HA 0.601 4.920 4.320 -0.001 0.000 0.260 332 K C -0.094 176.554 176.600 0.081 0.000 1.126 332 K CA -0.105 56.100 56.287 -0.137 0.000 1.005 332 K CB -1.358 31.044 32.500 -0.163 0.000 1.336 332 K HN 0.591 nan 8.250 nan 0.000 0.369 333 L N 2.492 123.759 121.223 0.073 0.000 2.334 333 L HA 0.527 4.866 4.340 -0.001 0.000 0.275 333 L C -1.747 175.167 176.870 0.074 0.000 1.036 333 L CA -2.171 52.738 54.840 0.115 0.000 0.807 333 L CB 1.686 43.799 42.059 0.090 0.000 1.231 333 L HN 0.550 nan 8.230 nan 0.000 0.438 334 P HA 0.208 nan 4.420 nan 0.000 0.276 334 P C -0.790 176.602 177.300 0.154 0.000 1.244 334 P CA -0.496 62.669 63.100 0.107 0.000 0.801 334 P CB 0.436 32.180 31.700 0.073 0.000 1.006 335 F N 0.829 120.770 119.950 -0.014 0.000 2.529 335 F HA 0.401 4.926 4.527 -0.002 0.000 0.365 335 F C 0.489 176.242 175.800 -0.078 0.000 1.102 335 F CA 0.241 58.193 58.000 -0.079 0.000 1.271 335 F CB 0.066 38.890 39.000 -0.294 0.000 1.120 335 F HN 0.342 nan 8.300 nan 0.000 0.579 336 K N 6.480 126.475 120.400 -0.676 0.000 2.502 336 K HA 0.241 4.560 4.320 -0.001 0.000 0.254 336 K C 0.030 176.223 176.600 -0.678 0.000 0.947 336 K CA -0.619 55.417 56.287 -0.418 0.000 0.834 336 K CB -0.341 32.109 32.500 -0.083 0.000 1.112 336 K HN 0.989 nan 8.250 nan 0.000 0.427 337 W N 0.943 121.976 121.300 -0.445 0.000 2.305 337 W HA -0.239 4.420 4.660 -0.001 0.000 0.308 337 W C 1.669 178.180 176.519 -0.014 0.000 1.226 337 W CA 1.552 58.797 57.345 -0.166 0.000 1.253 337 W CB -0.181 29.328 29.460 0.082 0.000 1.146 337 W HN 0.884 nan 8.180 nan 0.000 0.507 338 F N 1.361 121.411 119.950 0.165 0.000 2.216 338 F HA -0.226 4.301 4.527 -0.002 0.000 0.300 338 F C 1.837 177.680 175.800 0.071 0.000 1.085 338 F CA 1.904 59.967 58.000 0.106 0.000 1.326 338 F CB -0.551 38.484 39.000 0.058 0.000 1.027 338 F HN -0.212 nan 8.300 nan 0.000 0.497 339 D N -1.449 118.916 120.400 -0.058 0.000 2.213 339 D HA -0.154 4.486 4.640 -0.001 0.000 0.205 339 D C 1.861 178.121 176.300 -0.066 0.000 0.961 339 D CA 0.900 54.815 54.000 -0.141 0.000 0.853 339 D CB -0.483 40.303 40.800 -0.024 0.000 0.967 339 D HN 0.380 nan 8.370 nan 0.000 0.496 340 Y N 1.390 121.573 120.300 -0.194 0.000 2.337 340 Y HA 0.012 4.561 4.550 -0.002 0.000 0.293 340 Y C 2.077 177.990 175.900 0.022 0.000 1.123 340 Y CA 0.817 58.854 58.100 -0.105 0.000 1.201 340 Y CB -0.197 38.112 38.460 -0.252 0.000 1.011 340 Y HN -0.125 nan 8.280 nan 0.000 0.545 341 L N -0.312 120.959 121.223 0.081 0.000 2.056 341 L HA -0.200 4.139 4.340 -0.001 0.000 0.207 341 L C 2.706 179.488 176.870 -0.147 0.000 1.078 341 L CA 1.649 56.484 54.840 -0.008 0.000 0.749 341 L CB -0.563 41.535 42.059 0.065 0.000 0.901 341 L HN 0.092 nan 8.230 nan 0.000 0.433 342 R N 0.674 121.026 120.500 -0.246 0.000 2.081 342 R HA -0.186 4.153 4.340 -0.001 0.000 0.235 342 R C 2.098 178.301 176.300 -0.161 0.000 1.131 342 R CA 1.661 57.617 56.100 -0.241 0.000 0.960 342 R CB -0.039 30.046 30.300 -0.358 0.000 0.856 342 R HN 0.382 nan 8.270 nan 0.000 0.436 343 E N -0.607 119.503 120.200 -0.150 0.000 2.077 343 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 343 E C 1.657 178.171 176.600 -0.143 0.000 0.989 343 E CA 1.956 58.291 56.400 -0.108 0.000 0.800 343 E CB 0.030 29.713 29.700 -0.029 0.000 0.746 343 E HN 0.510 nan 8.360 nan 0.000 0.452 344 T N -2.811 111.594 114.554 -0.248 0.000 3.107 344 T HA 0.239 4.588 4.350 -0.001 0.000 0.249 344 T C 1.285 175.904 174.700 -0.136 0.000 1.096 344 T CA 0.155 62.118 62.100 -0.229 0.000 1.012 344 T CB 0.391 69.012 68.868 -0.412 0.000 0.977 344 T HN 0.230 nan 8.240 nan 0.000 0.527 345 G N 1.752 110.481 108.800 -0.118 0.000 2.371 345 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.299 345 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.299 345 G C 0.038 174.904 174.900 -0.057 0.000 1.014 345 G CA 0.333 45.387 45.100 -0.077 0.000 1.097 345 G HN 1.334 nan 8.290 nan 0.000 0.512 346 S N -1.056 114.611 115.700 -0.054 0.000 2.667 346 S HA 0.860 5.330 4.470 -0.001 0.000 0.292 346 S C 0.012 174.609 174.600 -0.004 0.000 1.126 346 S CA -0.614 57.573 58.200 -0.022 0.000 0.881 346 S CB 2.588 65.783 63.200 -0.010 0.000 1.132 346 S HN 1.377 nan 8.310 nan 0.000 0.492 347 I N -1.454 119.116 120.570 0.000 0.000 2.750 347 I HA 0.870 5.040 4.170 -0.001 0.000 0.308 347 I C 0.106 176.213 176.117 -0.018 0.000 1.016 347 I CA -1.617 59.679 61.300 -0.005 0.000 1.098 347 I CB 1.453 39.444 38.000 -0.015 0.000 1.279 347 I HN 0.809 nan 8.210 nan 0.000 0.454 348 A N 3.326 126.113 122.820 -0.056 0.000 2.488 348 A HA 0.584 4.903 4.320 -0.001 0.000 0.249 348 A C 0.691 178.240 177.584 -0.058 0.000 1.083 348 A CA -0.091 51.880 52.037 -0.110 0.000 0.768 348 A CB -0.112 18.776 19.000 -0.186 0.000 1.017 348 A HN 1.142 nan 8.150 nan 0.000 0.496 349 A N 4.991 127.806 122.820 -0.007 0.000 2.580 349 A HA 0.405 4.724 4.320 -0.001 0.000 0.244 349 A C -2.068 175.514 177.584 -0.002 0.000 1.045 349 A CA -0.517 51.516 52.037 -0.007 0.000 0.761 349 A CB -0.809 18.300 19.000 0.182 0.000 0.962 349 A HN 0.654 nan 8.150 nan 0.000 0.512 350 P HA 0.083 nan 4.420 nan 0.000 0.265 350 P C 1.201 178.524 177.300 0.039 0.000 1.187 350 P CA -0.304 62.759 63.100 -0.062 0.000 0.766 350 P CB 0.471 32.102 31.700 -0.114 0.000 0.820 351 V N 2.711 122.649 119.914 0.040 0.000 2.282 351 V HA -0.358 3.762 4.120 -0.001 0.000 0.249 351 V C 2.779 178.961 176.094 0.146 0.000 1.057 351 V CA 2.922 65.278 62.300 0.094 0.000 1.032 351 V CB -1.936 29.894 31.823 0.012 0.000 0.645 351 V HN 0.690 nan 8.190 nan 0.000 0.447 352 K N -0.008 120.414 120.400 0.037 0.000 2.173 352 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 352 K C 1.962 178.535 176.600 -0.045 0.000 1.046 352 K CA 2.221 58.510 56.287 0.003 0.000 0.929 352 K CB -1.180 31.304 32.500 -0.027 0.000 0.720 352 K HN 0.594 nan 8.250 nan 0.000 0.453 353 L N -1.334 119.780 121.223 -0.181 0.000 2.353 353 L HA -0.023 4.317 4.340 -0.001 0.000 0.220 353 L C 1.822 178.421 176.870 -0.451 0.000 1.133 353 L CA 1.006 55.535 54.840 -0.518 0.000 0.798 353 L CB -0.243 41.059 42.059 -1.261 0.000 0.922 353 L HN 0.421 nan 8.230 nan 0.000 0.445 354 F N -1.608 118.274 119.950 -0.113 0.000 2.695 354 F HA 0.134 4.664 4.527 0.005 0.000 0.303 354 F C 0.990 176.758 175.800 -0.054 0.000 1.091 354 F CA -0.852 57.108 58.000 -0.067 0.000 1.300 354 F CB -0.181 38.770 39.000 -0.082 0.000 1.071 354 F HN -0.028 nan 8.300 nan 0.000 0.578 355 N N 3.193 121.953 118.700 0.100 0.000 2.294 355 N HA 0.065 4.804 4.740 -0.001 0.000 0.248 355 N C -0.250 175.285 175.510 0.042 0.000 1.242 355 N CA 0.583 53.669 53.050 0.060 0.000 0.848 355 N CB 0.210 38.718 38.487 0.036 0.000 1.084 355 N HN 0.403 nan 8.380 nan 0.000 0.457 356 K N -2.496 117.919 120.400 0.025 0.000 2.625 356 K HA 0.469 4.788 4.320 -0.001 0.000 0.284 356 K C -1.030 175.570 176.600 -0.000 0.000 0.984 356 K CA -0.944 55.354 56.287 0.018 0.000 0.865 356 K CB 0.168 32.679 32.500 0.018 0.000 1.468 356 K HN 0.318 nan 8.250 nan 0.000 0.407 357 D N 0.653 121.057 120.400 0.006 0.000 2.368 357 D HA 0.410 5.050 4.640 -0.001 0.000 0.240 357 D C -0.336 175.964 176.300 -0.001 0.000 1.169 357 D CA -0.170 53.830 54.000 -0.000 0.000 0.906 357 D CB 0.874 41.681 40.800 0.012 0.000 1.187 357 D HN 0.332 nan 8.370 nan 0.000 0.435 358 V N 2.929 122.839 119.914 -0.008 0.000 2.304 358 V HA 0.430 4.549 4.120 -0.001 0.000 0.278 358 V C -2.069 174.044 176.094 0.032 0.000 1.018 358 V CA -1.099 61.213 62.300 0.020 0.000 0.814 358 V CB 0.761 32.569 31.823 -0.025 0.000 1.021 358 V HN 0.667 nan 8.190 nan 0.000 0.440 359 P HA 0.134 nan 4.420 nan 0.000 0.270 359 P C -0.044 177.233 177.300 -0.039 0.000 1.223 359 P CA -0.390 62.734 63.100 0.040 0.000 0.785 359 P CB 0.441 32.193 31.700 0.088 0.000 0.923 360 N N 1.147 119.801 118.700 -0.076 0.000 2.605 360 N HA -0.051 4.689 4.740 -0.001 0.000 0.282 360 N C 0.859 176.285 175.510 -0.141 0.000 1.206 360 N CA 0.120 53.073 53.050 -0.163 0.000 1.074 360 N CB -0.487 37.948 38.487 -0.088 0.000 1.434 360 N HN 0.408 nan 8.380 nan 0.000 0.506 361 H N 0.599 119.682 119.070 0.021 0.000 2.470 361 H HA 0.220 4.775 4.556 -0.002 0.000 0.289 361 H C 1.471 176.680 175.328 -0.199 0.000 1.033 361 H CA 0.835 56.875 56.048 -0.013 0.000 1.331 361 H CB -0.055 29.806 29.762 0.166 0.000 1.414 361 H HN 0.413 nan 8.280 nan 0.000 0.545 362 G N -0.879 107.953 108.800 0.053 0.000 2.195 362 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.224 362 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.224 362 G C -0.061 174.794 174.900 -0.075 0.000 0.990 362 G CA -0.034 45.004 45.100 -0.104 0.000 0.639 362 G HN 0.314 nan 8.290 nan 0.000 0.514 363 F N 1.813 121.902 119.950 0.233 0.000 2.389 363 F HA 0.759 5.285 4.527 -0.001 0.000 0.337 363 F C 1.115 176.968 175.800 0.088 0.000 1.112 363 F CA -0.174 57.851 58.000 0.042 0.000 1.192 363 F CB 0.843 39.761 39.000 -0.137 0.000 1.185 363 F HN -0.101 nan 8.300 nan 0.000 0.552 364 R N 1.212 121.861 120.500 0.247 0.000 2.673 364 R HA 0.403 4.742 4.340 -0.001 0.000 0.281 364 R C -1.366 175.005 176.300 0.119 0.000 0.991 364 R CA -1.073 55.118 56.100 0.152 0.000 0.896 364 R CB 1.684 32.044 30.300 0.099 0.000 1.201 364 R HN 0.375 nan 8.270 nan 0.000 0.457 365 V N 1.932 121.896 119.914 0.083 0.000 2.720 365 V HA 0.094 4.213 4.120 -0.001 0.000 0.307 365 V C 1.563 177.685 176.094 0.046 0.000 1.071 365 V CA 2.212 64.540 62.300 0.047 0.000 1.199 365 V CB 0.663 32.505 31.823 0.031 0.000 0.900 365 V HN 1.105 nan 8.190 nan 0.000 0.494 366 G N 3.979 112.794 108.800 0.026 0.000 2.234 366 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.235 366 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.235 366 G C 0.248 175.158 174.900 0.017 0.000 0.997 366 G CA 0.082 45.195 45.100 0.022 0.000 0.623 366 G HN 0.557 nan 8.290 nan 0.000 0.514 367 M N 1.838 121.472 119.600 0.056 0.000 2.269 367 M HA 0.228 4.707 4.480 -0.001 0.000 0.350 367 M C 0.443 176.781 176.300 0.064 0.000 1.429 367 M CA 0.211 55.560 55.300 0.081 0.000 1.063 367 M CB 0.482 33.176 32.600 0.157 0.000 1.841 367 M HN -0.047 nan 8.290 nan 0.000 0.455 368 K N 4.338 124.762 120.400 0.039 0.000 2.237 368 K HA 0.625 4.944 4.320 -0.001 0.000 0.270 368 K C -0.620 176.027 176.600 0.078 0.000 1.015 368 K CA -0.257 56.076 56.287 0.077 0.000 0.949 368 K CB 0.599 33.150 32.500 0.086 0.000 0.976 368 K HN 0.570 nan 8.250 nan 0.000 0.472 369 L N -1.956 119.365 121.223 0.164 0.000 3.041 369 L HA 0.473 4.812 4.340 -0.001 0.000 0.278 369 L C -0.993 176.054 176.870 0.296 0.000 1.051 369 L CA -0.825 54.105 54.840 0.149 0.000 0.957 369 L CB 1.066 43.302 42.059 0.296 0.000 1.538 369 L HN 0.431 nan 8.230 nan 0.000 0.393 370 E N 0.335 120.675 120.200 0.233 0.000 2.129 370 E HA 0.766 5.115 4.350 -0.001 0.000 0.268 370 E C -1.082 175.637 176.600 0.199 0.000 0.900 370 E CA -0.757 55.836 56.400 0.322 0.000 0.755 370 E CB 1.919 31.833 29.700 0.357 0.000 1.117 370 E HN 0.855 nan 8.360 nan 0.000 0.410 371 A N 2.736 125.664 122.820 0.179 0.000 2.355 371 A HA 0.540 4.859 4.320 -0.001 0.000 0.324 371 A C -0.273 177.402 177.584 0.151 0.000 1.117 371 A CA -0.670 51.438 52.037 0.119 0.000 0.785 371 A CB 1.187 20.203 19.000 0.025 0.000 1.254 371 A HN 0.415 nan 8.150 nan 0.000 0.453 372 V N 1.984 121.937 119.914 0.066 0.000 2.637 372 V HA 0.077 4.196 4.120 -0.001 0.000 0.296 372 V C 0.285 176.421 176.094 0.069 0.000 1.046 372 V CA 0.034 62.337 62.300 0.004 0.000 1.066 372 V CB 1.122 32.913 31.823 -0.054 0.000 0.968 372 V HN 0.888 nan 8.190 nan 0.000 0.483 373 D N 4.221 124.574 120.400 -0.077 0.000 2.422 373 D HA 0.166 4.806 4.640 -0.001 0.000 0.227 373 D C 0.940 177.163 176.300 -0.128 0.000 1.190 373 D CA -0.135 53.744 54.000 -0.202 0.000 0.905 373 D CB 0.708 41.189 40.800 -0.532 0.000 1.034 373 D HN 0.467 nan 8.370 nan 0.000 0.507 374 L N 2.734 123.945 121.223 -0.020 0.000 2.651 374 L HA -0.115 4.224 4.340 -0.001 0.000 0.236 374 L C 1.911 178.752 176.870 -0.048 0.000 1.173 374 L CA 0.513 55.335 54.840 -0.029 0.000 0.843 374 L CB -0.283 41.789 42.059 0.022 0.000 0.964 374 L HN 0.453 nan 8.230 nan 0.000 0.454 375 M N -0.612 118.932 119.600 -0.093 0.000 2.492 375 M HA 0.120 4.600 4.480 -0.001 0.000 0.255 375 M C 0.911 177.140 176.300 -0.118 0.000 1.139 375 M CA 0.617 55.861 55.300 -0.094 0.000 1.096 375 M CB -0.051 32.472 32.600 -0.128 0.000 1.360 375 M HN 0.232 nan 8.290 nan 0.000 0.480 376 E N 0.709 120.812 120.200 -0.162 0.000 3.284 376 E HA 0.379 4.728 4.350 -0.001 0.000 0.277 376 E C -2.501 174.004 176.600 -0.158 0.000 1.218 376 E CA -1.103 55.207 56.400 -0.151 0.000 0.925 376 E CB 0.268 29.850 29.700 -0.197 0.000 1.409 376 E HN 0.122 nan 8.360 nan 0.000 0.388 377 P HA -0.154 nan 4.420 nan 0.000 0.223 377 P C 1.586 178.765 177.300 -0.200 0.000 1.144 377 P CA 0.709 63.716 63.100 -0.155 0.000 0.783 377 P CB 0.188 31.777 31.700 -0.186 0.000 0.771 378 R N 0.048 120.439 120.500 -0.181 0.000 2.119 378 R HA -0.130 4.209 4.340 -0.001 0.000 0.246 378 R C 0.392 176.522 176.300 -0.284 0.000 1.146 378 R CA 1.057 56.926 56.100 -0.384 0.000 0.962 378 R CB -0.786 29.453 30.300 -0.101 0.000 0.863 378 R HN 0.197 nan 8.270 nan 0.000 0.442 379 L N 1.753 122.855 121.223 -0.201 0.000 2.305 379 L HA 0.352 4.691 4.340 -0.001 0.000 0.281 379 L C -0.174 176.611 176.870 -0.142 0.000 1.085 379 L CA -0.369 54.377 54.840 -0.156 0.000 0.813 379 L CB 1.486 43.410 42.059 -0.225 0.000 1.157 379 L HN 0.088 nan 8.230 nan 0.000 0.436 380 I N 2.413 122.948 120.570 -0.058 0.000 2.406 380 I HA 0.429 4.598 4.170 -0.001 0.000 0.290 380 I C -0.721 175.420 176.117 0.039 0.000 0.999 380 I CA -0.329 60.951 61.300 -0.032 0.000 1.124 380 I CB 1.948 39.882 38.000 -0.110 0.000 1.289 380 I HN 0.634 nan 8.210 nan 0.000 0.441 381 C N 4.903 124.262 119.300 0.098 0.000 2.712 381 C HA 0.421 4.880 4.460 -0.001 0.000 0.308 381 C C 0.165 175.255 174.990 0.167 0.000 1.201 381 C CA -0.836 58.245 59.018 0.105 0.000 1.554 381 C CB 1.857 29.686 27.740 0.148 0.000 2.117 381 C HN 0.428 nan 8.230 nan 0.000 0.480 382 V N 2.760 122.680 119.914 0.011 0.000 2.493 382 V HA 0.416 4.535 4.120 -0.001 0.000 0.292 382 V C 0.675 176.855 176.094 0.144 0.000 1.016 382 V CA 0.987 63.279 62.300 -0.014 0.000 1.097 382 V CB -0.019 31.478 31.823 -0.543 0.000 0.947 382 V HN 1.127 nan 8.190 nan 0.000 0.479 383 A N 4.698 127.664 122.820 0.244 0.000 2.564 383 A HA 0.945 5.264 4.320 -0.001 0.000 0.288 383 A C -0.436 177.211 177.584 0.106 0.000 1.164 383 A CA -0.638 51.442 52.037 0.071 0.000 0.712 383 A CB 2.228 21.166 19.000 -0.103 0.000 1.303 383 A HN 0.625 nan 8.150 nan 0.000 0.418 384 T N 0.252 114.807 114.554 0.001 0.000 2.933 384 T HA 0.519 4.868 4.350 -0.001 0.000 0.305 384 T C -0.879 173.789 174.700 -0.053 0.000 1.092 384 T CA -0.410 61.695 62.100 0.008 0.000 1.008 384 T CB 1.521 70.406 68.868 0.029 0.000 1.102 384 T HN 0.676 nan 8.240 nan 0.000 0.469 385 V N 3.335 123.221 119.914 -0.048 0.000 2.488 385 V HA 0.299 4.418 4.120 -0.001 0.000 0.277 385 V C 1.540 177.593 176.094 -0.068 0.000 1.046 385 V CA 0.037 62.279 62.300 -0.096 0.000 0.986 385 V CB 0.824 32.597 31.823 -0.083 0.000 0.989 385 V HN 1.199 nan 8.190 nan 0.000 0.475 386 T N 1.743 116.239 114.554 -0.096 0.000 2.985 386 T HA 0.364 4.713 4.350 -0.001 0.000 0.254 386 T C 0.593 175.257 174.700 -0.061 0.000 1.021 386 T CA -0.131 61.917 62.100 -0.086 0.000 0.957 386 T CB 0.399 69.190 68.868 -0.130 0.000 1.047 386 T HN 0.504 nan 8.240 nan 0.000 0.511 387 R N -0.113 120.360 120.500 -0.045 0.000 2.643 387 R HA 0.662 5.002 4.340 -0.001 0.000 0.269 387 R C -1.917 174.416 176.300 0.055 0.000 1.037 387 R CA -0.711 55.401 56.100 0.020 0.000 0.894 387 R CB 2.097 32.438 30.300 0.068 0.000 1.238 387 R HN 0.212 nan 8.270 nan 0.000 0.459 388 I N 3.605 124.220 120.570 0.074 0.000 2.439 388 I HA 0.364 4.533 4.170 -0.001 0.000 0.285 388 I C -0.696 175.478 176.117 0.096 0.000 1.021 388 I CA -0.587 60.769 61.300 0.095 0.000 1.091 388 I CB 1.948 40.020 38.000 0.121 0.000 1.242 388 I HN 0.418 nan 8.210 nan 0.000 0.439 389 I N 6.172 126.816 120.570 0.123 0.000 2.442 389 I HA 0.375 4.544 4.170 -0.001 0.000 0.279 389 I C 0.539 176.771 176.117 0.193 0.000 1.081 389 I CA 0.187 61.519 61.300 0.053 0.000 1.197 389 I CB -0.249 37.742 38.000 -0.015 0.000 1.394 389 I HN 0.705 nan 8.210 nan 0.000 0.488 390 H N 2.816 121.984 119.070 0.164 0.000 1.457 390 H HA -0.353 4.202 4.556 -0.001 0.000 0.090 390 H C 1.690 177.187 175.328 0.282 0.000 0.619 390 H CA 2.022 58.189 56.048 0.199 0.000 1.901 390 H CB -0.523 29.353 29.762 0.189 0.000 2.256 390 H HN 0.651 nan 8.280 nan 0.000 0.961 391 R N 2.043 122.778 120.500 0.392 0.000 2.308 391 R HA 0.263 4.603 4.340 -0.001 0.000 0.202 391 R C 0.158 176.532 176.300 0.123 0.000 0.898 391 R CA 0.076 56.334 56.100 0.264 0.000 1.046 391 R CB 0.475 30.898 30.300 0.205 0.000 1.026 391 R HN 0.155 nan 8.270 nan 0.000 0.512 392 L N 2.658 123.988 121.223 0.178 0.000 2.313 392 L HA 0.339 4.679 4.340 -0.001 0.000 0.282 392 L C -0.835 176.124 176.870 0.148 0.000 1.092 392 L CA -0.334 54.603 54.840 0.161 0.000 0.831 392 L CB 0.994 43.160 42.059 0.177 0.000 1.159 392 L HN 0.099 nan 8.230 nan 0.000 0.442 393 L N 4.609 125.883 121.223 0.085 0.000 2.325 393 L HA 0.584 4.924 4.340 -0.001 0.000 0.278 393 L C -0.110 176.823 176.870 0.106 0.000 1.023 393 L CA -1.002 53.835 54.840 -0.005 0.000 0.811 393 L CB 1.437 43.315 42.059 -0.302 0.000 1.249 393 L HN 0.505 nan 8.230 nan 0.000 0.431 394 R N 3.012 123.489 120.500 -0.039 0.000 2.207 394 R HA 0.471 4.810 4.340 -0.001 0.000 0.334 394 R C -1.008 175.111 176.300 -0.302 0.000 1.013 394 R CA -0.333 55.545 56.100 -0.370 0.000 0.858 394 R CB 0.351 30.331 30.300 -0.534 0.000 1.094 394 R HN 0.394 nan 8.270 nan 0.000 0.457 395 I N 4.892 125.252 120.570 -0.350 0.000 2.339 395 I HA 0.191 4.360 4.170 -0.001 0.000 0.290 395 I C -0.195 175.634 176.117 -0.481 0.000 0.994 395 I CA -0.729 60.341 61.300 -0.383 0.000 1.191 395 I CB 1.012 38.769 38.000 -0.406 0.000 1.343 395 I HN 0.699 nan 8.210 nan 0.000 0.458 396 H N 6.704 125.486 119.070 -0.479 0.000 2.459 396 H HA 0.487 5.042 4.556 -0.001 0.000 0.332 396 H C -1.324 173.728 175.328 -0.461 0.000 1.094 396 H CA -0.428 55.388 56.048 -0.387 0.000 1.224 396 H CB 0.956 30.611 29.762 -0.179 0.000 1.449 396 H HN 0.262 nan 8.280 nan 0.000 0.484 397 F N 3.374 123.012 119.950 -0.520 0.000 2.413 397 F HA 0.164 4.690 4.527 -0.002 0.000 0.359 397 F C 0.306 175.876 175.800 -0.383 0.000 1.122 397 F CA -0.780 57.033 58.000 -0.310 0.000 1.160 397 F CB 0.130 39.032 39.000 -0.164 0.000 1.146 397 F HN 0.575 nan 8.300 nan 0.000 0.514 398 D N 1.928 122.307 120.400 -0.034 0.000 2.525 398 D HA 0.300 4.939 4.640 -0.001 0.000 0.235 398 D C 1.271 177.596 176.300 0.042 0.000 1.137 398 D CA 1.731 55.781 54.000 0.082 0.000 0.868 398 D CB 0.685 41.574 40.800 0.149 0.000 1.180 398 D HN 0.823 nan 8.370 nan 0.000 0.465 399 G N 0.637 109.466 108.800 0.049 0.000 2.267 399 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.257 399 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.257 399 G C 0.061 174.810 174.900 -0.252 0.000 0.998 399 G CA 0.116 45.111 45.100 -0.175 0.000 0.620 399 G HN 0.464 nan 8.290 nan 0.000 0.529 400 W N 0.894 122.211 121.300 0.029 0.000 2.353 400 W HA 0.678 5.338 4.660 -0.000 0.000 0.377 400 W C 0.687 177.307 176.519 0.169 0.000 1.375 400 W CA -0.933 56.453 57.345 0.068 0.000 1.503 400 W CB 0.453 29.936 29.460 0.039 0.000 1.345 400 W HN 0.109 nan 8.180 nan 0.000 0.683 401 E N 0.805 121.305 120.200 0.501 0.000 2.344 401 E HA -0.025 4.324 4.350 -0.001 0.000 0.270 401 E C 0.628 177.389 176.600 0.268 0.000 1.021 401 E CA 0.008 56.602 56.400 0.323 0.000 0.887 401 E CB 0.781 30.650 29.700 0.281 0.000 0.997 401 E HN 0.483 nan 8.360 nan 0.000 0.429 402 E N 2.344 122.652 120.200 0.180 0.000 2.160 402 E HA -0.269 4.080 4.350 -0.001 0.000 0.195 402 E C 1.583 178.166 176.600 -0.028 0.000 0.991 402 E CA 0.847 57.319 56.400 0.121 0.000 0.810 402 E CB 0.074 29.780 29.700 0.011 0.000 0.742 402 E HN 0.563 nan 8.360 nan 0.000 0.466 403 E N -0.100 119.991 120.200 -0.182 0.000 2.208 403 E HA -0.233 4.116 4.350 -0.001 0.000 0.202 403 E C 0.722 177.072 176.600 -0.417 0.000 1.014 403 E CA 1.179 57.345 56.400 -0.391 0.000 0.819 403 E CB 0.022 29.317 29.700 -0.675 0.000 0.735 403 E HN 0.393 nan 8.360 nan 0.000 0.469 404 Y N 0.655 120.990 120.300 0.059 0.000 2.485 404 Y HA 0.160 4.709 4.550 -0.002 0.000 0.260 404 Y C -0.036 175.924 175.900 0.100 0.000 1.173 404 Y CA -0.557 57.575 58.100 0.055 0.000 1.252 404 Y CB 0.154 38.630 38.460 0.025 0.000 1.123 404 Y HN -0.140 nan 8.280 nan 0.000 0.524 405 D N 1.360 121.824 120.400 0.105 0.000 2.478 405 D HA 0.013 4.652 4.640 -0.001 0.000 0.234 405 D C -0.044 176.165 176.300 -0.151 0.000 1.154 405 D CA 0.682 54.644 54.000 -0.063 0.000 0.874 405 D CB 0.618 41.302 40.800 -0.194 0.000 1.198 405 D HN 0.294 nan 8.370 nan 0.000 0.455 406 Q N 0.347 120.024 119.800 -0.205 0.000 2.301 406 Q HA 0.453 4.793 4.340 -0.001 0.000 0.267 406 Q C -0.750 175.084 176.000 -0.277 0.000 1.035 406 Q CA -0.815 54.904 55.803 -0.141 0.000 0.856 406 Q CB 1.633 30.391 28.738 0.034 0.000 1.337 406 Q HN 0.452 nan 8.270 nan 0.000 0.450 407 W N 1.546 122.853 121.300 0.012 0.000 2.351 407 W HA 0.546 5.205 4.660 -0.000 0.000 0.311 407 W C -0.738 175.776 176.519 -0.010 0.000 1.168 407 W CA -0.458 56.888 57.345 0.001 0.000 1.200 407 W CB 1.046 30.530 29.460 0.040 0.000 1.221 407 W HN 0.213 nan 8.180 nan 0.000 0.519 408 V N 2.439 122.488 119.914 0.225 0.000 2.932 408 V HA 0.097 4.216 4.120 -0.001 0.000 0.307 408 V C -0.569 175.538 176.094 0.022 0.000 1.147 408 V CA -1.045 61.294 62.300 0.065 0.000 0.951 408 V CB 1.867 33.654 31.823 -0.059 0.000 1.031 408 V HN 0.456 nan 8.190 nan 0.000 0.426 409 D N 1.579 121.974 120.400 -0.008 0.000 2.362 409 D HA 0.134 4.774 4.640 -0.001 0.000 0.242 409 D C 1.261 177.485 176.300 -0.126 0.000 1.132 409 D CA 0.315 54.294 54.000 -0.035 0.000 0.907 409 D CB 1.309 42.093 40.800 -0.027 0.000 1.195 409 D HN 0.820 nan 8.370 nan 0.000 0.429 410 C N 1.186 120.405 119.300 -0.135 0.000 2.481 410 C HA 0.138 4.597 4.460 -0.001 0.000 0.275 410 C C 1.301 176.281 174.990 -0.016 0.000 1.419 410 C CA -0.156 58.735 59.018 -0.211 0.000 1.773 410 C CB -0.923 26.682 27.740 -0.225 0.000 1.862 410 C HN 0.622 nan 8.230 nan 0.000 0.530 411 E N 1.700 121.898 120.200 -0.003 0.000 2.419 411 E HA 0.117 4.466 4.350 -0.001 0.000 0.190 411 E C 0.559 177.110 176.600 -0.083 0.000 1.040 411 E CA -0.205 56.203 56.400 0.014 0.000 0.900 411 E CB 0.255 29.977 29.700 0.037 0.000 1.054 411 E HN 0.542 nan 8.360 nan 0.000 0.462 412 S N 2.623 118.242 115.700 -0.135 0.000 2.552 412 S HA 0.010 4.479 4.470 -0.001 0.000 0.289 412 S C -1.405 172.916 174.600 -0.465 0.000 1.304 412 S CA -1.116 56.952 58.200 -0.220 0.000 1.063 412 S CB 0.652 63.732 63.200 -0.200 0.000 0.848 412 S HN 0.053 nan 8.310 nan 0.000 0.499 413 P HA 0.129 nan 4.420 nan 0.000 0.245 413 P C -0.204 176.477 177.300 -1.031 0.000 1.212 413 P CA 0.339 62.676 63.100 -1.273 0.000 0.774 413 P CB 0.071 31.282 31.700 -0.816 0.000 0.999 414 D N -0.315 119.711 120.400 -0.623 0.000 2.368 414 D HA 0.189 4.828 4.640 -0.001 0.000 0.218 414 D C 0.592 176.554 176.300 -0.564 0.000 1.112 414 D CA 0.178 53.901 54.000 -0.461 0.000 0.834 414 D CB 0.613 41.288 40.800 -0.208 0.000 0.953 414 D HN 0.261 nan 8.370 nan 0.000 0.505 415 L N 0.295 121.088 121.223 -0.717 0.000 2.334 415 L HA 0.455 4.794 4.340 -0.001 0.000 0.273 415 L C -0.942 175.439 176.870 -0.815 0.000 1.013 415 L CA -0.874 53.704 54.840 -0.437 0.000 0.816 415 L CB 1.349 43.404 42.059 -0.006 0.000 1.278 415 L HN -0.144 nan 8.230 nan 0.000 0.431 416 Y N 0.753 120.885 120.300 -0.280 0.000 2.571 416 Y HA 0.439 4.988 4.550 -0.001 0.000 0.341 416 Y C -2.466 172.744 175.900 -1.150 0.000 1.076 416 Y CA -2.575 54.998 58.100 -0.879 0.000 1.029 416 Y CB 1.463 39.395 38.460 -0.880 0.000 1.308 416 Y HN 0.367 nan 8.280 nan 0.000 0.461 417 P HA 0.090 nan 4.420 nan 0.000 0.272 417 P C -0.485 176.658 177.300 -0.263 0.000 1.223 417 P CA -0.283 62.333 63.100 -0.807 0.000 0.784 417 P CB 0.683 31.847 31.700 -0.893 0.000 0.923 418 V N 2.308 122.005 119.914 -0.361 0.000 2.584 418 V HA 0.191 4.310 4.120 -0.001 0.000 0.303 418 V C 1.745 177.729 176.094 -0.185 0.000 1.035 418 V CA 2.390 64.326 62.300 -0.606 0.000 1.172 418 V CB -0.650 30.527 31.823 -1.075 0.000 0.896 418 V HN 1.071 nan 8.190 nan 0.000 0.486 419 G N 4.338 113.149 108.800 0.018 0.000 2.259 419 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.217 419 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.217 419 G C 0.607 175.642 174.900 0.225 0.000 1.001 419 G CA 0.563 45.785 45.100 0.204 0.000 0.627 419 G HN 0.857 nan 8.290 nan 0.000 0.501 420 W N 1.076 122.462 121.300 0.143 0.000 2.321 420 W HA -0.133 4.527 4.660 -0.001 0.000 0.306 420 W C 2.514 178.982 176.519 -0.086 0.000 1.217 420 W CA 2.728 60.057 57.345 -0.026 0.000 1.257 420 W CB -0.530 28.944 29.460 0.023 0.000 1.145 420 W HN 0.365 nan 8.180 nan 0.000 0.509 421 C N -0.324 119.089 119.300 0.189 0.000 2.432 421 C HA -0.237 4.222 4.460 -0.001 0.000 0.277 421 C C 2.736 177.655 174.990 -0.119 0.000 1.249 421 C CA 1.655 60.687 59.018 0.023 0.000 1.725 421 C CB -1.455 26.434 27.740 0.248 0.000 2.028 421 C HN 0.561 nan 8.230 nan 0.000 0.477 422 Q N 0.243 120.031 119.800 -0.020 0.000 2.084 422 Q HA -0.219 4.120 4.340 -0.001 0.000 0.202 422 Q C 2.160 178.066 176.000 -0.157 0.000 0.978 422 Q CA 1.545 57.323 55.803 -0.042 0.000 0.844 422 Q CB -0.262 28.501 28.738 0.041 0.000 0.898 422 Q HN 0.631 nan 8.270 nan 0.000 0.426 423 L N 0.694 121.756 121.223 -0.268 0.000 2.017 423 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 423 L C 2.356 178.988 176.870 -0.396 0.000 1.073 423 L CA 2.554 57.172 54.840 -0.370 0.000 0.745 423 L CB -0.691 41.003 42.059 -0.610 0.000 0.894 423 L HN 0.459 nan 8.230 nan 0.000 0.432 424 T N -4.258 109.945 114.554 -0.585 0.000 3.065 424 T HA 0.339 4.688 4.350 -0.001 0.000 0.252 424 T C 1.422 175.924 174.700 -0.330 0.000 1.099 424 T CA 0.350 62.127 62.100 -0.538 0.000 1.063 424 T CB 0.070 68.351 68.868 -0.979 0.000 0.948 424 T HN 0.684 nan 8.240 nan 0.000 0.506 425 G N 0.247 108.889 108.800 -0.264 0.000 2.157 425 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.239 425 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.239 425 G C -0.164 174.647 174.900 -0.149 0.000 0.982 425 G CA -0.052 44.952 45.100 -0.160 0.000 0.650 425 G HN 0.659 nan 8.290 nan 0.000 0.527 426 Y N 1.576 121.694 120.300 -0.303 0.000 2.411 426 Y HA 0.490 5.039 4.550 -0.001 0.000 0.333 426 Y C 0.964 176.790 175.900 -0.124 0.000 1.186 426 Y CA 0.987 58.958 58.100 -0.215 0.000 1.381 426 Y CB 0.638 38.977 38.460 -0.202 0.000 1.273 426 Y HN 0.669 nan 8.280 nan 0.000 0.546 427 Q N 5.158 124.833 119.800 -0.209 0.000 2.289 427 Q HA 0.375 4.714 4.340 -0.001 0.000 0.273 427 Q C -1.364 174.708 176.000 0.121 0.000 1.029 427 Q CA -0.434 55.325 55.803 -0.073 0.000 0.896 427 Q CB 0.656 29.284 28.738 -0.183 0.000 1.182 427 Q HN 0.690 nan 8.270 nan 0.000 0.385 428 L N 2.365 123.640 121.223 0.088 0.000 2.275 428 L HA 0.392 4.732 4.340 -0.001 0.000 0.288 428 L C -0.390 176.462 176.870 -0.030 0.000 1.046 428 L CA -0.492 54.400 54.840 0.086 0.000 0.805 428 L CB 2.114 44.244 42.059 0.118 0.000 1.193 428 L HN 0.729 nan 8.230 nan 0.000 0.426 429 Q N 6.523 126.286 119.800 -0.061 0.000 2.288 429 Q HA 0.421 4.760 4.340 -0.001 0.000 0.254 429 Q C -2.269 173.555 176.000 -0.293 0.000 0.932 429 Q CA -1.875 53.851 55.803 -0.128 0.000 0.902 429 Q CB 0.820 29.507 28.738 -0.085 0.000 1.203 429 Q HN 0.490 nan 8.270 nan 0.000 0.415 430 P HA 0.317 nan 4.420 nan 0.000 0.276 430 P C -2.458 174.513 177.300 -0.550 0.000 1.261 430 P CA -1.615 60.964 63.100 -0.869 0.000 0.800 430 P CB -0.444 30.773 31.700 -0.804 0.000 1.066 431 P HA 0.081 nan 4.420 nan 0.000 0.269 431 P C -1.315 175.737 177.300 -0.413 0.000 1.217 431 P CA 0.889 63.759 63.100 -0.383 0.000 0.783 431 P CB -0.095 31.377 31.700 -0.381 0.000 0.898 432 A N 0.000 122.425 122.820 -0.658 0.000 2.254 432 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 432 A CA 0.000 51.652 52.037 -0.641 0.000 0.836 432 A CB 0.000 18.805 19.000 -0.325 0.000 0.831 432 A HN 0.000 nan 8.150 nan 0.000 0.486