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 3apr_1_E DATA FIRST_RESID 1 DATA SEQUENCE AGVGTVPMTD YGNDIEYYGQ VTIGTPGKKF NLDFDTGSSD LWIASTLCTN DATA SEQUENCE CGSGQTKYDP NQSSTYQADG RTWSISYGDG SSASGILAKD NVNLGGLLIK DATA SEQUENCE GQTIELAKRE AASFASGPND GLLGLGFDTI TTVRGVKTPM DNLISQGLIS DATA SEQUENCE RPIFGVYLGK AKNGGGGEYI FGGYDSTKFK GSLTTVPIDN SRGWWGITVD DATA SEQUENCE RATVGTSTVA SSFDGILDTG TTLLILPNNI AASVARAYGA SDNGDGTYTI DATA SEQUENCE ScDTSAFKPL VFSINGASFQ VSPDSLVFEE FQGQcIAGFG YGNWGFAIIG DATA SEQUENCE DTFLKNNYVV FNQGVPEVQI APVAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.620 177.584 0.059 0.000 1.274 1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 1 A CB 0.000 19.043 19.000 0.072 0.000 0.831 2 G N -0.408 108.429 108.800 0.061 0.000 2.750 2 G HA2 0.486 4.446 3.960 0.000 0.000 0.250 2 G HA3 0.486 4.446 3.960 0.000 0.000 0.250 2 G C 0.180 175.128 174.900 0.080 0.000 1.230 2 G CA 0.127 45.263 45.100 0.060 0.000 0.883 2 G HN 1.467 nan 8.290 nan 0.000 0.573 3 V N 0.944 120.903 119.914 0.076 0.000 2.585 3 V HA 0.407 4.527 4.120 0.000 0.000 0.296 3 V C 1.631 177.803 176.094 0.131 0.000 1.035 3 V CA 1.424 63.777 62.300 0.089 0.000 1.084 3 V CB 0.326 32.192 31.823 0.072 0.000 0.953 3 V HN 1.834 nan 8.190 nan 0.000 0.483 4 G N 3.798 112.693 108.800 0.158 0.000 2.155 4 G HA2 -0.244 3.716 3.960 0.000 0.000 0.257 4 G HA3 -0.244 3.716 3.960 0.000 0.000 0.257 4 G C 0.290 175.384 174.900 0.322 0.000 0.983 4 G CA 0.278 45.532 45.100 0.257 0.000 0.676 4 G HN 0.759 nan 8.290 nan 0.000 0.528 5 T N 0.501 115.192 114.554 0.229 0.000 2.767 5 T HA 0.538 4.888 4.350 0.000 0.000 0.288 5 T C 0.046 174.880 174.700 0.224 0.000 0.963 5 T CA -0.259 61.971 62.100 0.216 0.000 1.019 5 T CB 2.352 71.308 68.868 0.146 0.000 0.923 5 T HN 0.457 nan 8.240 nan 0.000 0.468 6 V N 7.076 127.146 119.914 0.259 0.000 2.349 6 V HA 0.324 4.444 4.120 0.000 0.000 0.284 6 V C -2.361 173.805 176.094 0.119 0.000 1.014 6 V CA -2.223 60.200 62.300 0.205 0.000 0.826 6 V CB 1.302 33.307 31.823 0.303 0.000 1.009 6 V HN 0.672 nan 8.190 nan 0.000 0.431 7 P HA 0.287 nan 4.420 nan 0.000 0.271 7 P C -0.465 176.820 177.300 -0.025 0.000 1.216 7 P CA -0.058 63.073 63.100 0.052 0.000 0.771 7 P CB 0.467 32.195 31.700 0.046 0.000 0.864 8 M N 1.344 120.927 119.600 -0.029 0.000 2.705 8 M HA 0.402 4.882 4.480 0.000 0.000 0.311 8 M C 0.121 176.329 176.300 -0.152 0.000 1.214 8 M CA -0.300 54.925 55.300 -0.126 0.000 0.920 8 M CB 1.119 33.694 32.600 -0.041 0.000 1.687 8 M HN 0.123 nan 8.290 nan 0.000 0.481 9 T N 0.855 115.185 114.554 -0.372 0.000 2.797 9 T HA 0.269 4.619 4.350 0.000 0.000 0.279 9 T C -0.714 173.720 174.700 -0.444 0.000 0.991 9 T CA -0.535 61.271 62.100 -0.490 0.000 0.979 9 T CB 1.140 69.465 68.868 -0.906 0.000 0.943 9 T HN 0.437 nan 8.240 nan 0.000 0.444 10 D N 2.156 122.400 120.400 -0.261 0.000 2.313 10 D HA 0.098 4.738 4.640 0.000 0.000 0.239 10 D C -0.894 175.269 176.300 -0.229 0.000 1.142 10 D CA -0.457 53.311 54.000 -0.387 0.000 0.847 10 D CB 0.365 41.029 40.800 -0.226 0.000 1.082 10 D HN 0.519 nan 8.370 nan 0.000 0.480 11 Y N 4.662 124.775 120.300 -0.311 0.000 2.365 11 Y HA 0.410 4.960 4.550 0.000 0.000 0.340 11 Y C 1.184 177.031 175.900 -0.089 0.000 1.016 11 Y CA 0.829 58.880 58.100 -0.082 0.000 1.196 11 Y CB 0.492 38.997 38.460 0.075 0.000 1.167 11 Y HN 0.697 nan 8.280 nan 0.000 0.509 12 G N 4.919 113.342 108.800 -0.628 0.000 2.574 12 G HA2 -0.401 3.559 3.960 0.000 0.000 0.282 12 G HA3 -0.401 3.559 3.960 0.000 0.000 0.282 12 G C -0.286 174.460 174.900 -0.257 0.000 1.257 12 G CA 0.371 45.169 45.100 -0.504 0.000 0.956 12 G HN 0.879 nan 8.290 nan 0.000 0.560 13 N N 2.419 120.999 118.700 -0.200 0.000 3.178 13 N HA 0.387 5.127 4.740 0.000 0.000 0.300 13 N C -0.493 175.032 175.510 0.026 0.000 1.242 13 N CA 0.354 53.337 53.050 -0.113 0.000 1.192 13 N CB 0.089 38.455 38.487 -0.203 0.000 1.463 13 N HN 0.524 nan 8.380 nan 0.000 0.539 14 D N -0.152 120.227 120.400 -0.036 0.000 2.800 14 D HA -0.206 4.434 4.640 0.000 0.000 0.232 14 D C 0.867 177.211 176.300 0.074 0.000 1.137 14 D CA 0.544 54.536 54.000 -0.013 0.000 0.718 14 D CB -1.304 39.598 40.800 0.170 0.000 1.084 14 D HN 0.529 nan 8.370 nan 0.000 0.432 15 I N 0.103 120.706 120.570 0.056 0.000 2.233 15 I HA -0.152 4.018 4.170 0.000 0.000 0.243 15 I C 1.342 177.523 176.117 0.108 0.000 1.093 15 I CA 1.383 62.789 61.300 0.178 0.000 1.380 15 I CB 0.053 38.217 38.000 0.273 0.000 1.067 15 I HN 0.258 nan 8.210 nan 0.000 0.413 16 E N -1.355 118.842 120.200 -0.005 0.000 2.439 16 E HA 0.378 4.728 4.350 0.000 0.000 0.279 16 E C -1.677 174.777 176.600 -0.244 0.000 1.077 16 E CA -0.854 55.574 56.400 0.047 0.000 0.849 16 E CB 1.066 30.853 29.700 0.146 0.000 1.408 16 E HN -0.052 nan 8.360 nan 0.000 0.457 17 Y N 0.165 120.532 120.300 0.112 0.000 2.346 17 Y HA 0.464 5.014 4.550 0.000 0.000 0.332 17 Y C -1.076 174.820 175.900 -0.007 0.000 0.985 17 Y CA -0.885 57.217 58.100 0.003 0.000 1.112 17 Y CB 1.616 40.070 38.460 -0.010 0.000 1.170 17 Y HN 0.591 nan 8.280 nan 0.000 0.447 18 Y N 0.112 120.406 120.300 -0.011 0.000 2.562 18 Y HA 1.033 5.583 4.550 0.000 0.000 0.343 18 Y C -0.226 175.521 175.900 -0.254 0.000 1.025 18 Y CA -1.874 56.148 58.100 -0.130 0.000 1.082 18 Y CB 1.695 40.117 38.460 -0.064 0.000 1.264 18 Y HN 0.683 nan 8.280 nan 0.000 0.478 19 G N 1.094 109.764 108.800 -0.218 0.000 2.605 19 G HA2 0.466 4.426 3.960 0.000 0.000 0.296 19 G HA3 0.466 4.426 3.960 0.000 0.000 0.296 19 G C -1.800 173.157 174.900 0.096 0.000 1.304 19 G CA -1.302 43.652 45.100 -0.243 0.000 0.941 19 G HN 0.654 nan 8.290 nan 0.000 0.475 20 Q N -0.331 119.533 119.800 0.107 0.000 2.267 20 Q HA 0.511 4.851 4.340 0.000 0.000 0.255 20 Q C -0.814 175.289 176.000 0.170 0.000 0.923 20 Q CA -0.338 55.552 55.803 0.145 0.000 0.925 20 Q CB 2.319 31.117 28.738 0.100 0.000 1.195 20 Q HN 0.230 nan 8.270 nan 0.000 0.417 21 V N 1.966 121.991 119.914 0.184 0.000 2.709 21 V HA 0.335 4.455 4.120 0.000 0.000 0.308 21 V C -0.314 175.895 176.094 0.192 0.000 1.062 21 V CA -0.745 61.646 62.300 0.152 0.000 0.901 21 V CB 2.316 34.197 31.823 0.097 0.000 1.003 21 V HN 0.741 nan 8.190 nan 0.000 0.425 22 T N 5.995 120.633 114.554 0.140 0.000 2.767 22 T HA 0.697 5.047 4.350 0.000 0.000 0.284 22 T C -0.331 174.475 174.700 0.177 0.000 0.973 22 T CA -0.050 62.153 62.100 0.172 0.000 0.996 22 T CB 0.554 69.480 68.868 0.097 0.000 0.927 22 T HN 0.402 nan 8.240 nan 0.000 0.456 23 I N 2.378 123.133 120.570 0.308 0.000 2.509 23 I HA 0.678 4.848 4.170 0.000 0.000 0.293 23 I C 0.703 177.008 176.117 0.313 0.000 1.020 23 I CA -0.509 60.919 61.300 0.214 0.000 1.088 23 I CB 1.814 39.824 38.000 0.017 0.000 1.267 23 I HN 0.898 nan 8.210 nan 0.000 0.430 24 G N 3.842 112.778 108.800 0.227 0.000 2.655 24 G HA2 -0.095 3.865 3.960 0.000 0.000 0.680 24 G HA3 -0.095 3.865 3.960 0.000 0.000 0.680 24 G C -0.741 174.247 174.900 0.146 0.000 1.302 24 G CA -0.902 44.346 45.100 0.247 0.000 0.872 24 G HN 0.598 nan 8.290 nan 0.000 0.540 25 T N 2.295 116.921 114.554 0.119 0.000 2.890 25 T HA 0.626 4.976 4.350 0.000 0.000 0.295 25 T C -1.195 173.538 174.700 0.055 0.000 0.993 25 T CA -0.430 61.715 62.100 0.075 0.000 0.979 25 T CB 2.702 71.608 68.868 0.063 0.000 0.967 25 T HN 0.534 nan 8.240 nan 0.000 0.441 26 P HA 0.122 nan 4.420 nan 0.000 0.226 26 P C 0.687 178.018 177.300 0.052 0.000 1.153 26 P CA 0.625 63.748 63.100 0.038 0.000 0.777 26 P CB 0.020 31.732 31.700 0.021 0.000 0.794 27 G N -0.080 108.763 108.800 0.071 0.000 2.784 27 G HA2 -0.083 3.877 3.960 0.000 0.000 0.686 27 G HA3 -0.083 3.877 3.960 0.000 0.000 0.686 27 G C -1.162 173.777 174.900 0.066 0.000 1.156 27 G CA -0.843 44.322 45.100 0.107 0.000 0.757 27 G HN 0.149 nan 8.290 nan 0.000 0.642 28 K N 0.748 121.206 120.400 0.097 0.000 2.328 28 K HA 0.474 4.794 4.320 0.000 0.000 0.246 28 K C -0.034 176.460 176.600 -0.177 0.000 0.955 28 K CA -0.939 55.284 56.287 -0.107 0.000 0.817 28 K CB 2.292 34.629 32.500 -0.272 0.000 1.208 28 K HN 0.484 nan 8.250 nan 0.000 0.432 29 K N 1.928 122.136 120.400 -0.320 0.000 2.183 29 K HA 0.386 4.706 4.320 0.000 0.000 0.274 29 K C -0.858 175.457 176.600 -0.475 0.000 1.009 29 K CA -0.339 55.828 56.287 -0.200 0.000 0.888 29 K CB 0.660 33.105 32.500 -0.092 0.000 1.078 29 K HN 0.288 nan 8.250 nan 0.000 0.459 30 F N 0.893 120.851 119.950 0.014 0.000 2.551 30 F HA 0.295 4.822 4.527 0.000 0.000 0.316 30 F C 0.280 176.074 175.800 -0.010 0.000 1.089 30 F CA -1.157 56.835 58.000 -0.014 0.000 0.915 30 F CB 1.507 40.486 39.000 -0.035 0.000 1.186 30 F HN 0.335 nan 8.300 nan 0.000 0.456 31 N N 3.830 122.596 118.700 0.110 0.000 2.439 31 N HA 0.443 5.183 4.740 0.000 0.000 0.249 31 N C -1.121 174.387 175.510 -0.003 0.000 1.003 31 N CA -0.152 52.921 53.050 0.039 0.000 0.942 31 N CB 1.050 39.406 38.487 -0.218 0.000 1.115 31 N HN 0.467 nan 8.380 nan 0.000 0.505 32 L N 0.703 121.998 121.223 0.121 0.000 2.334 32 L HA 0.377 4.717 4.340 0.000 0.000 0.276 32 L C 0.334 177.337 176.870 0.221 0.000 1.014 32 L CA -1.106 53.773 54.840 0.064 0.000 0.815 32 L CB 1.666 43.741 42.059 0.027 0.000 1.268 32 L HN 0.253 nan 8.230 nan 0.000 0.428 33 D N 1.913 122.366 120.400 0.088 0.000 2.348 33 D HA 0.147 4.787 4.640 0.000 0.000 0.253 33 D C -0.892 175.565 176.300 0.262 0.000 1.161 33 D CA -0.008 54.090 54.000 0.163 0.000 0.876 33 D CB 0.575 41.410 40.800 0.057 0.000 1.160 33 D HN 0.021 nan 8.370 nan 0.000 0.459 34 F N 2.783 122.677 119.950 -0.093 0.000 2.413 34 F HA 0.203 4.730 4.527 -0.000 0.000 0.359 34 F C 0.656 176.421 175.800 -0.058 0.000 1.122 34 F CA -0.987 56.892 58.000 -0.203 0.000 1.160 34 F CB 0.609 39.263 39.000 -0.578 0.000 1.146 34 F HN 0.199 nan 8.300 nan 0.000 0.514 35 D N 1.929 122.369 120.400 0.066 0.000 2.453 35 D HA 0.140 4.780 4.640 0.000 0.000 0.238 35 D C 0.986 177.345 176.300 0.098 0.000 1.088 35 D CA -0.252 53.807 54.000 0.097 0.000 0.854 35 D CB 1.080 41.935 40.800 0.092 0.000 1.076 35 D HN 0.526 nan 8.370 nan 0.000 0.533 36 T N -0.095 114.522 114.554 0.106 0.000 3.160 36 T HA 0.095 4.445 4.350 0.000 0.000 0.257 36 T C 1.557 176.462 174.700 0.342 0.000 1.147 36 T CA 0.378 62.564 62.100 0.143 0.000 1.064 36 T CB 0.129 68.911 68.868 -0.142 0.000 0.949 36 T HN 0.301 nan 8.240 nan 0.000 0.526 37 G N 0.850 109.823 108.800 0.288 0.000 3.042 37 G HA2 0.398 4.358 3.960 0.000 0.000 0.212 37 G HA3 0.398 4.358 3.960 0.000 0.000 0.212 37 G C 0.384 175.571 174.900 0.478 0.000 1.166 37 G CA 0.164 45.481 45.100 0.362 0.000 0.767 37 G HN 0.785 nan 8.290 nan 0.000 0.546 38 S N -1.845 114.078 115.700 0.373 0.000 2.638 38 S HA 0.653 5.123 4.470 0.000 0.000 0.274 38 S C -0.229 174.496 174.600 0.208 0.000 1.157 38 S CA -0.363 58.043 58.200 0.343 0.000 0.826 38 S CB 1.924 65.409 63.200 0.474 0.000 1.139 38 S HN -0.064 nan 8.310 nan 0.000 0.474 39 S N 0.227 116.012 115.700 0.142 0.000 2.952 39 S HA 0.389 4.859 4.470 0.000 0.000 0.251 39 S C -1.424 173.172 174.600 -0.006 0.000 1.021 39 S CA -0.452 57.777 58.200 0.048 0.000 1.067 39 S CB -0.086 63.135 63.200 0.035 0.000 1.002 39 S HN 0.698 nan 8.310 nan 0.000 0.574 40 D N 1.599 122.013 120.400 0.023 0.000 2.256 40 D HA 0.380 5.020 4.640 0.000 0.000 0.246 40 D C -0.865 175.381 176.300 -0.090 0.000 1.042 40 D CA -0.321 53.650 54.000 -0.049 0.000 0.841 40 D CB 1.381 42.166 40.800 -0.026 0.000 1.223 40 D HN 0.114 nan 8.370 nan 0.000 0.470 41 L N 4.679 125.778 121.223 -0.205 0.000 2.264 41 L HA 0.463 4.803 4.340 0.000 0.000 0.287 41 L C -1.120 175.572 176.870 -0.298 0.000 1.039 41 L CA -0.601 54.071 54.840 -0.280 0.000 0.829 41 L CB 0.135 42.011 42.059 -0.306 0.000 1.211 41 L HN 0.479 nan 8.230 nan 0.000 0.427 42 W N 7.338 128.387 121.300 -0.418 0.000 2.864 42 W HA 0.715 5.375 4.660 0.000 0.000 0.343 42 W C -1.546 174.784 176.519 -0.317 0.000 1.109 42 W CA -1.125 55.926 57.345 -0.489 0.000 1.192 42 W CB 1.341 30.400 29.460 -0.669 0.000 1.426 42 W HN 0.372 nan 8.180 nan 0.000 0.529 43 I N 0.504 121.086 120.570 0.020 0.000 2.802 43 I HA 0.729 4.899 4.170 0.000 0.000 0.298 43 I C -0.237 176.011 176.117 0.218 0.000 1.176 43 I CA -1.166 60.056 61.300 -0.130 0.000 1.025 43 I CB 1.593 39.312 38.000 -0.467 0.000 1.243 43 I HN 0.604 nan 8.210 nan 0.000 0.424 44 A N 3.560 126.504 122.820 0.206 0.000 2.483 44 A HA 0.559 4.879 4.320 0.000 0.000 0.238 44 A C 0.366 178.095 177.584 0.242 0.000 1.070 44 A CA 0.570 52.775 52.037 0.280 0.000 0.770 44 A CB -0.071 19.068 19.000 0.232 0.000 1.008 44 A HN 1.131 nan 8.150 nan 0.000 0.497 45 S N -0.428 115.407 115.700 0.226 0.000 2.685 45 S HA 0.567 5.037 4.470 0.000 0.000 0.282 45 S C 0.556 175.241 174.600 0.142 0.000 1.159 45 S CA 0.161 58.493 58.200 0.220 0.000 0.833 45 S CB 0.974 64.320 63.200 0.243 0.000 1.151 45 S HN 1.401 nan 8.310 nan 0.000 0.485 46 T N -0.655 113.955 114.554 0.093 0.000 3.160 46 T HA 0.193 4.543 4.350 0.000 0.000 0.257 46 T C 1.229 175.952 174.700 0.039 0.000 1.147 46 T CA 0.416 62.542 62.100 0.045 0.000 1.064 46 T CB -0.829 68.038 68.868 -0.002 0.000 0.949 46 T HN 0.516 nan 8.240 nan 0.000 0.526 47 L N 0.207 121.466 121.223 0.060 0.000 2.567 47 L HA 0.324 4.664 4.340 0.000 0.000 0.225 47 L C 1.534 178.430 176.870 0.044 0.000 1.119 47 L CA -0.510 54.358 54.840 0.047 0.000 0.871 47 L CB -0.121 41.975 42.059 0.062 0.000 1.036 47 L HN 0.365 nan 8.230 nan 0.000 0.459 48 C N 1.143 120.479 119.300 0.061 0.000 2.632 48 C HA 0.186 4.646 4.460 0.000 0.000 0.415 48 C C 1.973 176.986 174.990 0.038 0.000 1.332 48 C CA 0.222 59.273 59.018 0.054 0.000 1.874 48 C CB 0.236 28.030 27.740 0.090 0.000 2.596 48 C HN 0.554 nan 8.230 nan 0.000 0.590 49 T N 0.704 115.271 114.554 0.022 0.000 3.054 49 T HA 0.122 4.472 4.350 0.000 0.000 0.255 49 T C 0.526 175.239 174.700 0.021 0.000 1.035 49 T CA 0.212 62.322 62.100 0.017 0.000 0.941 49 T CB -0.325 68.546 68.868 0.004 0.000 1.026 49 T HN 0.844 nan 8.240 nan 0.000 0.533 50 N N -0.290 118.428 118.700 0.031 0.000 2.390 50 N HA 0.189 4.929 4.740 0.000 0.000 0.259 50 N C -0.535 175.013 175.510 0.064 0.000 1.395 50 N CA -0.503 52.569 53.050 0.038 0.000 0.852 50 N CB -0.770 37.734 38.487 0.027 0.000 1.371 50 N HN 0.246 nan 8.380 nan 0.000 0.491 51 C N 0.405 119.750 119.300 0.075 0.000 2.500 51 C HA 0.817 5.277 4.460 0.000 0.000 0.367 51 C C 1.534 176.576 174.990 0.087 0.000 1.283 51 C CA -0.266 58.815 59.018 0.104 0.000 2.456 51 C CB 0.514 28.327 27.740 0.121 0.000 2.457 51 C HN 0.510 nan 8.230 nan 0.000 0.632 52 G N 0.968 109.826 108.800 0.096 0.000 2.432 52 G HA2 0.348 4.308 3.960 0.000 0.000 0.257 52 G HA3 0.348 4.308 3.960 0.000 0.000 0.257 52 G C 0.865 175.798 174.900 0.055 0.000 1.238 52 G CA 0.281 45.423 45.100 0.070 0.000 0.838 52 G HN 0.979 nan 8.290 nan 0.000 0.547 53 S N 1.270 116.994 115.700 0.040 0.000 2.447 53 S HA -0.047 4.423 4.470 0.000 0.000 0.233 53 S C 2.198 176.812 174.600 0.024 0.000 1.006 53 S CA 0.935 59.154 58.200 0.030 0.000 0.957 53 S CB 0.059 63.273 63.200 0.023 0.000 0.773 53 S HN 0.769 nan 8.310 nan 0.000 0.507 54 G N 0.616 109.430 108.800 0.023 0.000 2.551 54 G HA2 0.094 4.054 3.960 0.000 0.000 0.216 54 G HA3 0.094 4.054 3.960 0.000 0.000 0.216 54 G C 0.559 175.463 174.900 0.005 0.000 1.137 54 G CA -0.317 44.789 45.100 0.010 0.000 0.798 54 G HN 0.518 nan 8.290 nan 0.000 0.536 55 Q N 0.647 120.462 119.800 0.025 0.000 2.373 55 Q HA 0.300 4.640 4.340 0.000 0.000 0.255 55 Q C -0.392 175.633 176.000 0.043 0.000 0.980 55 Q CA 0.055 55.878 55.803 0.033 0.000 0.882 55 Q CB 0.801 29.583 28.738 0.075 0.000 1.249 55 Q HN 0.022 nan 8.270 nan 0.000 0.438 56 T N 3.138 117.717 114.554 0.041 0.000 2.794 56 T HA 0.224 4.574 4.350 0.000 0.000 0.296 56 T C -0.321 174.501 174.700 0.204 0.000 0.949 56 T CA -0.353 61.758 62.100 0.017 0.000 1.101 56 T CB 0.398 69.161 68.868 -0.175 0.000 0.905 56 T HN 0.276 nan 8.240 nan 0.000 0.516 57 K N 2.413 122.932 120.400 0.198 0.000 2.244 57 K HA 0.291 4.611 4.320 0.000 0.000 0.260 57 K C -0.780 176.059 176.600 0.399 0.000 0.951 57 K CA -0.814 55.654 56.287 0.302 0.000 0.826 57 K CB 1.591 34.188 32.500 0.162 0.000 1.108 57 K HN 0.617 nan 8.250 nan 0.000 0.433 58 Y N 2.368 122.879 120.300 0.353 0.000 2.526 58 Y HA -0.014 4.536 4.550 0.000 0.000 0.330 58 Y C -0.240 175.723 175.900 0.105 0.000 1.156 58 Y CA 0.267 58.527 58.100 0.267 0.000 1.419 58 Y CB 0.628 39.078 38.460 -0.017 0.000 1.250 58 Y HN 0.513 nan 8.280 nan 0.000 0.540 59 D N 8.694 128.783 120.400 -0.517 0.000 2.453 59 D HA 0.294 4.934 4.640 0.000 0.000 0.238 59 D C -2.115 173.715 176.300 -0.784 0.000 1.088 59 D CA -2.607 51.115 54.000 -0.464 0.000 0.854 59 D CB 1.860 42.516 40.800 -0.241 0.000 1.076 59 D HN 0.307 nan 8.370 nan 0.000 0.533 60 P HA -0.136 nan 4.420 nan 0.000 0.216 60 P C 0.873 177.854 177.300 -0.531 0.000 1.150 60 P CA 0.901 63.469 63.100 -0.886 0.000 0.843 60 P CB 0.348 31.298 31.700 -1.251 0.000 0.787 61 N N -0.609 117.875 118.700 -0.360 0.000 2.364 61 N HA -0.132 4.608 4.740 0.000 0.000 0.183 61 N C 1.383 176.810 175.510 -0.139 0.000 1.022 61 N CA 0.966 53.903 53.050 -0.188 0.000 0.883 61 N CB -0.553 37.854 38.487 -0.134 0.000 0.965 61 N HN 0.428 nan 8.380 nan 0.000 0.438 62 Q N -0.634 119.055 119.800 -0.185 0.000 2.280 62 Q HA 0.177 4.517 4.340 0.000 0.000 0.201 62 Q C -0.200 175.749 176.000 -0.086 0.000 0.890 62 Q CA -0.060 55.670 55.803 -0.121 0.000 0.947 62 Q CB 0.605 29.270 28.738 -0.121 0.000 1.081 62 Q HN -0.003 nan 8.270 nan 0.000 0.502 63 S N 0.405 116.056 115.700 -0.081 0.000 2.530 63 S HA 0.193 4.663 4.470 0.000 0.000 0.322 63 S C 0.844 175.495 174.600 0.085 0.000 1.085 63 S CA -0.578 57.641 58.200 0.031 0.000 1.096 63 S CB 1.152 64.421 63.200 0.116 0.000 0.988 63 S HN 0.289 nan 8.310 nan 0.000 0.466 64 S N 2.730 118.474 115.700 0.074 0.000 2.561 64 S HA -0.049 4.421 4.470 0.000 0.000 0.225 64 S C 1.227 175.884 174.600 0.096 0.000 0.977 64 S CA 0.853 59.098 58.200 0.075 0.000 0.926 64 S CB -0.588 62.641 63.200 0.048 0.000 0.769 64 S HN 0.836 nan 8.310 nan 0.000 0.533 65 T N -2.044 112.582 114.554 0.120 0.000 3.134 65 T HA 0.263 4.613 4.350 0.000 0.000 0.260 65 T C 0.058 174.846 174.700 0.145 0.000 1.027 65 T CA -0.733 61.430 62.100 0.104 0.000 0.913 65 T CB -0.760 68.154 68.868 0.077 0.000 1.046 65 T HN 0.471 nan 8.240 nan 0.000 0.553 66 Y N 2.712 123.062 120.300 0.083 0.000 2.511 66 Y HA 0.421 4.971 4.550 0.000 0.000 0.332 66 Y C 0.070 176.009 175.900 0.066 0.000 1.177 66 Y CA -0.539 57.630 58.100 0.114 0.000 1.422 66 Y CB 0.656 39.200 38.460 0.138 0.000 1.271 66 Y HN 0.141 nan 8.280 nan 0.000 0.550 67 Q N 5.427 124.850 119.800 -0.628 0.000 2.292 67 Q HA 0.603 4.943 4.340 0.000 0.000 0.270 67 Q C -1.375 174.135 176.000 -0.816 0.000 1.024 67 Q CA -0.598 54.872 55.803 -0.556 0.000 0.768 67 Q CB 1.545 30.136 28.738 -0.244 0.000 1.250 67 Q HN 0.902 nan 8.270 nan 0.000 0.447 68 A N 3.305 125.712 122.820 -0.688 0.000 2.425 68 A HA 0.478 4.798 4.320 0.000 0.000 0.242 68 A C -0.409 177.070 177.584 -0.175 0.000 1.077 68 A CA 0.182 52.001 52.037 -0.363 0.000 0.781 68 A CB 0.337 19.289 19.000 -0.080 0.000 1.020 68 A HN 0.792 nan 8.150 nan 0.000 0.494 69 D N 0.315 120.672 120.400 -0.072 0.000 2.934 69 D HA 0.408 5.048 4.640 0.000 0.000 0.230 69 D C 0.677 176.985 176.300 0.012 0.000 1.204 69 D CA 0.188 54.168 54.000 -0.033 0.000 0.873 69 D CB 1.832 42.610 40.800 -0.038 0.000 1.645 69 D HN 0.494 nan 8.370 nan 0.000 0.502 70 G N 2.438 111.243 108.800 0.008 0.000 2.920 70 G HA2 0.017 3.977 3.960 0.000 0.000 0.208 70 G HA3 0.017 3.977 3.960 0.000 0.000 0.208 70 G C 0.693 175.610 174.900 0.028 0.000 1.159 70 G CA 0.008 45.120 45.100 0.020 0.000 0.784 70 G HN 0.292 nan 8.290 nan 0.000 0.535 71 R N 0.049 120.572 120.500 0.038 0.000 2.532 71 R HA 0.543 4.883 4.340 0.000 0.000 0.272 71 R C 0.177 176.531 176.300 0.090 0.000 1.032 71 R CA -0.243 55.887 56.100 0.050 0.000 1.089 71 R CB 1.008 31.335 30.300 0.044 0.000 1.098 71 R HN 0.187 nan 8.270 nan 0.000 0.526 72 T N -1.794 112.807 114.554 0.078 0.000 2.950 72 T HA 0.670 5.020 4.350 0.000 0.000 0.288 72 T C -0.652 174.135 174.700 0.145 0.000 1.035 72 T CA -0.918 61.226 62.100 0.073 0.000 1.028 72 T CB 1.475 70.320 68.868 -0.038 0.000 1.109 72 T HN 0.742 nan 8.240 nan 0.000 0.514 73 W N -0.431 120.832 121.300 -0.062 0.000 3.083 73 W HA 0.760 5.420 4.660 0.000 0.000 0.333 73 W C -1.734 174.718 176.519 -0.112 0.000 1.217 73 W CA -1.201 56.095 57.345 -0.081 0.000 1.170 73 W CB 1.055 30.466 29.460 -0.081 0.000 1.437 73 W HN 0.878 nan 8.180 nan 0.000 0.557 74 S N 1.787 117.461 115.700 -0.044 0.000 2.533 74 S HA 0.733 5.203 4.470 0.000 0.000 0.271 74 S C -1.785 172.804 174.600 -0.019 0.000 1.143 74 S CA -0.574 57.480 58.200 -0.244 0.000 0.891 74 S CB 1.603 64.677 63.200 -0.210 0.000 1.105 74 S HN 0.551 nan 8.310 nan 0.000 0.468 75 I N 2.384 122.902 120.570 -0.086 0.000 2.865 75 I HA 0.707 4.877 4.170 0.000 0.000 0.302 75 I C -1.111 174.889 176.117 -0.195 0.000 1.140 75 I CA -0.245 60.982 61.300 -0.121 0.000 1.021 75 I CB 2.288 40.214 38.000 -0.124 0.000 1.233 75 I HN 0.601 nan 8.210 nan 0.000 0.427 76 S N 4.380 119.940 115.700 -0.234 0.000 2.736 76 S HA 0.547 5.017 4.470 0.000 0.000 0.285 76 S C -1.201 173.330 174.600 -0.115 0.000 1.163 76 S CA -0.352 57.788 58.200 -0.099 0.000 1.025 76 S CB 0.566 63.763 63.200 -0.005 0.000 1.030 76 S HN 0.448 nan 8.310 nan 0.000 0.486 77 Y N 1.985 122.422 120.300 0.228 0.000 2.340 77 Y HA 0.378 4.928 4.550 0.000 0.000 0.327 77 Y C 1.970 177.999 175.900 0.215 0.000 1.321 77 Y CA 0.279 58.526 58.100 0.245 0.000 1.433 77 Y CB 0.402 39.035 38.460 0.288 0.000 1.373 77 Y HN 0.751 nan 8.280 nan 0.000 0.538 78 G N 0.129 109.177 108.800 0.412 0.000 2.469 78 G HA2 -0.310 3.650 3.960 0.000 0.000 0.220 78 G HA3 -0.310 3.650 3.960 0.000 0.000 0.220 78 G C 0.738 175.812 174.900 0.290 0.000 1.136 78 G CA 1.384 46.686 45.100 0.336 0.000 0.759 78 G HN 0.787 nan 8.290 nan 0.000 0.562 79 D N -1.175 119.368 120.400 0.238 0.000 2.325 79 D HA 0.298 4.938 4.640 0.000 0.000 0.225 79 D C 1.652 178.032 176.300 0.133 0.000 1.096 79 D CA 0.453 54.545 54.000 0.154 0.000 0.844 79 D CB -0.426 40.428 40.800 0.090 0.000 0.925 79 D HN 0.469 nan 8.370 nan 0.000 0.513 80 G N 0.306 109.211 108.800 0.175 0.000 2.179 80 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 80 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 80 G C 0.497 175.488 174.900 0.152 0.000 0.977 80 G CA 0.429 45.612 45.100 0.138 0.000 0.641 80 G HN 0.818 nan 8.290 nan 0.000 0.533 81 S N 0.027 115.844 115.700 0.194 0.000 2.579 81 S HA 0.685 5.155 4.470 0.000 0.000 0.275 81 S C 0.363 175.222 174.600 0.432 0.000 1.345 81 S CA 0.808 59.135 58.200 0.211 0.000 1.031 81 S CB 1.851 65.019 63.200 -0.054 0.000 0.892 81 S HN 2.011 nan 8.310 nan 0.000 0.529 82 S N 0.276 116.229 115.700 0.421 0.000 2.671 82 S HA 0.946 5.416 4.470 0.000 0.000 0.277 82 S C -0.812 173.864 174.600 0.125 0.000 1.165 82 S CA -0.564 57.787 58.200 0.253 0.000 0.822 82 S CB 1.235 64.473 63.200 0.064 0.000 1.150 82 S HN 1.999 nan 8.310 nan 0.000 0.479 83 A N 0.344 123.043 122.820 -0.201 0.000 2.608 83 A HA 0.932 5.252 4.320 0.000 0.000 0.292 83 A C -0.612 176.480 177.584 -0.821 0.000 1.066 83 A CA -0.188 51.527 52.037 -0.537 0.000 0.676 83 A CB 0.939 19.292 19.000 -1.079 0.000 1.277 83 A HN 2.319 nan 8.150 nan 0.000 0.413 84 S N -0.677 114.383 115.700 -1.067 0.000 2.588 84 S HA 0.978 5.448 4.470 0.000 0.000 0.269 84 S C -0.096 173.670 174.600 -1.391 0.000 1.157 84 S CA 0.302 57.611 58.200 -1.486 0.000 0.824 84 S CB 1.126 63.868 63.200 -0.763 0.000 1.126 84 S HN 2.758 nan 8.310 nan 0.000 0.464 85 G N 0.363 108.256 108.800 -1.511 0.000 2.441 85 G HA2 0.453 4.413 3.960 0.000 0.000 0.225 85 G HA3 0.453 4.413 3.960 0.000 0.000 0.225 85 G C -1.540 173.197 174.900 -0.273 0.000 1.200 85 G CA -0.211 44.545 45.100 -0.574 0.000 0.947 85 G HN 1.695 nan 8.290 nan 0.000 0.484 86 I N -1.580 119.139 120.570 0.249 0.000 2.846 86 I HA 0.863 5.033 4.170 0.000 0.000 0.307 86 I C -0.693 175.675 176.117 0.418 0.000 1.053 86 I CA -1.197 60.287 61.300 0.306 0.000 1.050 86 I CB 1.898 40.002 38.000 0.174 0.000 1.239 86 I HN 0.404 nan 8.210 nan 0.000 0.439 87 L N 3.305 124.685 121.223 0.261 0.000 2.439 87 L HA 0.865 5.205 4.340 0.000 0.000 0.259 87 L C 0.297 177.207 176.870 0.066 0.000 1.129 87 L CA 0.353 55.250 54.840 0.096 0.000 0.803 87 L CB 1.385 43.471 42.059 0.046 0.000 1.161 87 L HN 0.996 nan 8.230 nan 0.000 0.462 88 A N 1.580 124.394 122.820 -0.010 0.000 2.536 88 A HA 0.735 5.055 4.320 0.000 0.000 0.293 88 A C -1.477 176.041 177.584 -0.111 0.000 1.119 88 A CA -0.660 51.354 52.037 -0.038 0.000 0.654 88 A CB 1.356 20.455 19.000 0.164 0.000 1.291 88 A HN 0.499 nan 8.150 nan 0.000 0.439 89 K N 0.483 120.793 120.400 -0.150 0.000 2.468 89 K HA 0.610 4.930 4.320 0.000 0.000 0.252 89 K C -2.033 174.519 176.600 -0.080 0.000 0.932 89 K CA -0.411 55.801 56.287 -0.126 0.000 0.794 89 K CB 1.901 34.324 32.500 -0.129 0.000 1.241 89 K HN 0.787 nan 8.250 nan 0.000 0.428 90 D N 0.945 121.305 120.400 -0.066 0.000 2.738 90 D HA 0.274 4.914 4.640 0.000 0.000 0.308 90 D C -1.492 174.790 176.300 -0.031 0.000 1.311 90 D CA -0.465 53.535 54.000 0.001 0.000 0.799 90 D CB 1.496 42.349 40.800 0.088 0.000 1.332 90 D HN 0.537 nan 8.370 nan 0.000 0.441 91 N N -0.291 118.413 118.700 0.006 0.000 2.498 91 N HA 0.493 5.233 4.740 0.000 0.000 0.287 91 N C -0.758 174.737 175.510 -0.025 0.000 1.097 91 N CA -0.203 52.838 53.050 -0.014 0.000 0.973 91 N CB 1.756 40.249 38.487 0.009 0.000 1.153 91 N HN 0.098 nan 8.380 nan 0.000 0.472 92 V N 1.938 121.817 119.914 -0.058 0.000 2.531 92 V HA 0.308 4.428 4.120 0.000 0.000 0.301 92 V C -0.157 175.898 176.094 -0.065 0.000 1.034 92 V CA -0.976 61.278 62.300 -0.076 0.000 0.865 92 V CB 1.774 33.509 31.823 -0.148 0.000 0.995 92 V HN 0.595 nan 8.190 nan 0.000 0.424 93 N N 4.261 122.943 118.700 -0.029 0.000 2.469 93 N HA 0.347 5.087 4.740 0.000 0.000 0.253 93 N C -1.339 174.153 175.510 -0.030 0.000 0.970 93 N CA -0.403 52.635 53.050 -0.020 0.000 0.940 93 N CB 1.652 40.149 38.487 0.017 0.000 1.128 93 N HN 0.574 nan 8.380 nan 0.000 0.503 94 L N 3.897 125.075 121.223 -0.075 0.000 2.301 94 L HA 0.450 4.790 4.340 0.000 0.000 0.278 94 L C 1.018 177.890 176.870 0.002 0.000 1.022 94 L CA 0.111 54.891 54.840 -0.099 0.000 0.854 94 L CB 0.575 42.434 42.059 -0.333 0.000 1.226 94 L HN 0.754 nan 8.230 nan 0.000 0.429 95 G N 3.329 112.183 108.800 0.089 0.000 2.283 95 G HA2 -0.074 3.886 3.960 0.000 0.000 0.280 95 G HA3 -0.074 3.886 3.960 0.000 0.000 0.280 95 G C 1.011 175.967 174.900 0.093 0.000 1.029 95 G CA 0.601 45.779 45.100 0.131 0.000 0.840 95 G HN 1.920 nan 8.290 nan 0.000 0.505 96 G N -2.050 106.786 108.800 0.059 0.000 2.195 96 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 96 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 96 G C 0.378 175.297 174.900 0.032 0.000 0.984 96 G CA 0.337 45.465 45.100 0.046 0.000 0.633 96 G HN 1.371 nan 8.290 nan 0.000 0.525 97 L N 1.040 122.274 121.223 0.018 0.000 2.260 97 L HA 0.608 4.948 4.340 0.000 0.000 0.289 97 L C 0.310 177.164 176.870 -0.028 0.000 1.057 97 L CA -0.951 53.887 54.840 -0.003 0.000 0.811 97 L CB 1.388 43.441 42.059 -0.010 0.000 1.184 97 L HN 0.138 nan 8.230 nan 0.000 0.429 98 L N 6.096 127.309 121.223 -0.016 0.000 2.268 98 L HA 0.400 4.740 4.340 0.000 0.000 0.289 98 L C -0.099 176.748 176.870 -0.037 0.000 1.064 98 L CA 0.140 54.967 54.840 -0.023 0.000 0.824 98 L CB 0.391 42.447 42.059 -0.005 0.000 1.202 98 L HN 0.373 nan 8.230 nan 0.000 0.433 99 I N 5.463 125.996 120.570 -0.062 0.000 2.396 99 I HA 0.160 4.330 4.170 0.000 0.000 0.289 99 I C 0.355 176.437 176.117 -0.057 0.000 1.056 99 I CA -0.140 61.116 61.300 -0.073 0.000 1.365 99 I CB 0.197 38.128 38.000 -0.114 0.000 1.407 99 I HN 0.510 nan 8.210 nan 0.000 0.509 100 K N 4.563 124.936 120.400 -0.044 0.000 2.172 100 K HA 0.409 4.729 4.320 0.000 0.000 0.276 100 K C 0.763 177.335 176.600 -0.046 0.000 1.013 100 K CA -0.258 56.008 56.287 -0.036 0.000 0.913 100 K CB 1.426 33.912 32.500 -0.023 0.000 1.055 100 K HN 0.893 nan 8.250 nan 0.000 0.461 101 G N 2.265 111.037 108.800 -0.046 0.000 2.295 101 G HA2 -0.288 3.672 3.960 0.000 0.000 0.287 101 G HA3 -0.288 3.672 3.960 0.000 0.000 0.287 101 G C -0.088 174.765 174.900 -0.077 0.000 1.055 101 G CA 0.303 45.368 45.100 -0.058 0.000 0.922 101 G HN 0.547 nan 8.290 nan 0.000 0.503 102 Q N 0.413 120.156 119.800 -0.094 0.000 2.332 102 Q HA 0.531 4.871 4.340 0.000 0.000 0.263 102 Q C 0.626 176.544 176.000 -0.136 0.000 0.979 102 Q CA 0.315 56.045 55.803 -0.122 0.000 0.885 102 Q CB 0.524 29.174 28.738 -0.148 0.000 1.218 102 Q HN 0.228 nan 8.270 nan 0.000 0.405 103 T N 5.886 120.356 114.554 -0.140 0.000 2.779 103 T HA 0.413 4.763 4.350 0.000 0.000 0.296 103 T C 0.053 174.632 174.700 -0.203 0.000 0.938 103 T CA -0.172 61.838 62.100 -0.150 0.000 1.119 103 T CB -0.468 68.322 68.868 -0.130 0.000 0.891 103 T HN 0.567 nan 8.240 nan 0.000 0.526 104 I N 0.340 120.774 120.570 -0.227 0.000 2.693 104 I HA 0.696 4.866 4.170 0.000 0.000 0.303 104 I C -0.479 175.453 176.117 -0.308 0.000 1.025 104 I CA -1.125 59.994 61.300 -0.301 0.000 1.086 104 I CB 2.148 39.923 38.000 -0.374 0.000 1.268 104 I HN 0.390 nan 8.210 nan 0.000 0.440 105 E N 5.811 125.767 120.200 -0.408 0.000 2.145 105 E HA 0.481 4.831 4.350 0.000 0.000 0.262 105 E C -1.278 175.231 176.600 -0.151 0.000 0.883 105 E CA -0.610 55.447 56.400 -0.571 0.000 0.748 105 E CB 2.186 30.995 29.700 -1.486 0.000 1.140 105 E HN 0.502 nan 8.360 nan 0.000 0.417 106 L N 2.494 123.836 121.223 0.199 0.000 2.281 106 L HA 0.471 4.811 4.340 0.000 0.000 0.285 106 L C 0.422 177.606 176.870 0.524 0.000 1.074 106 L CA -0.811 54.212 54.840 0.305 0.000 0.817 106 L CB 0.920 43.128 42.059 0.249 0.000 1.168 106 L HN 0.537 nan 8.230 nan 0.000 0.434 107 A N 3.671 126.780 122.820 0.482 0.000 2.401 107 A HA 0.294 4.614 4.320 0.000 0.000 0.259 107 A C 0.733 178.388 177.584 0.118 0.000 1.103 107 A CA -0.197 52.018 52.037 0.296 0.000 0.789 107 A CB 0.515 19.664 19.000 0.248 0.000 1.035 107 A HN 0.908 nan 8.150 nan 0.000 0.491 108 K N 0.399 120.778 120.400 -0.033 0.000 2.365 108 K HA 0.153 4.473 4.320 0.000 0.000 0.195 108 K C -0.011 176.550 176.600 -0.065 0.000 1.079 108 K CA 0.461 56.723 56.287 -0.041 0.000 0.979 108 K CB 0.355 32.806 32.500 -0.082 0.000 0.929 108 K HN 0.621 nan 8.250 nan 0.000 0.523 109 R N 1.117 121.538 120.500 -0.132 0.000 2.626 109 R HA 0.254 4.594 4.340 0.000 0.000 0.274 109 R C -1.178 175.037 176.300 -0.141 0.000 1.031 109 R CA -0.531 55.502 56.100 -0.112 0.000 0.898 109 R CB 1.849 32.066 30.300 -0.137 0.000 1.222 109 R HN 0.206 nan 8.270 nan 0.000 0.455 110 E N 0.540 120.718 120.200 -0.036 0.000 2.413 110 E HA 0.705 5.055 4.350 0.000 0.000 0.277 110 E C -1.155 175.533 176.600 0.147 0.000 0.958 110 E CA -1.071 55.345 56.400 0.028 0.000 0.779 110 E CB 1.864 31.632 29.700 0.114 0.000 1.278 110 E HN 0.521 nan 8.360 nan 0.000 0.456 111 A N 1.087 124.073 122.820 0.277 0.000 2.425 111 A HA 0.481 4.801 4.320 0.000 0.000 0.242 111 A C 1.270 178.959 177.584 0.175 0.000 1.077 111 A CA 0.386 52.541 52.037 0.197 0.000 0.781 111 A CB 0.392 19.502 19.000 0.183 0.000 1.020 111 A HN 0.906 nan 8.150 nan 0.000 0.494 112 A N 1.423 124.295 122.820 0.086 0.000 1.948 112 A HA -0.143 4.177 4.320 0.000 0.000 0.220 112 A C 2.380 179.991 177.584 0.045 0.000 1.177 112 A CA 2.583 54.658 52.037 0.064 0.000 0.636 112 A CB -1.196 17.824 19.000 0.033 0.000 0.815 112 A HN 1.711 nan 8.150 nan 0.000 0.449 113 S N -1.139 114.547 115.700 -0.022 0.000 2.419 113 S HA -0.121 4.349 4.470 0.000 0.000 0.233 113 S C 1.673 176.206 174.600 -0.113 0.000 1.016 113 S CA 1.378 59.509 58.200 -0.115 0.000 0.974 113 S CB -0.778 62.282 63.200 -0.233 0.000 0.786 113 S HN 0.499 nan 8.310 nan 0.000 0.492 114 F N 1.970 121.982 119.950 0.104 0.000 2.270 114 F HA 0.282 4.809 4.527 -0.000 0.000 0.295 114 F C 2.855 178.713 175.800 0.096 0.000 1.087 114 F CA 0.419 58.504 58.000 0.141 0.000 1.365 114 F CB -0.506 38.677 39.000 0.306 0.000 1.056 114 F HN 0.278 nan 8.300 nan 0.000 0.506 115 A N -0.942 122.033 122.820 0.259 0.000 1.972 115 A HA -0.156 4.164 4.320 0.000 0.000 0.219 115 A C 2.135 179.776 177.584 0.095 0.000 1.169 115 A CA 2.060 54.194 52.037 0.161 0.000 0.635 115 A CB -0.757 18.317 19.000 0.123 0.000 0.810 115 A HN 0.277 nan 8.150 nan 0.000 0.446 116 S N -0.974 114.767 115.700 0.068 0.000 2.556 116 S HA 0.333 4.803 4.470 0.000 0.000 0.216 116 S C 1.023 175.627 174.600 0.006 0.000 0.970 116 S CA 0.163 58.383 58.200 0.034 0.000 0.912 116 S CB 0.181 63.398 63.200 0.027 0.000 0.790 116 S HN 0.746 nan 8.310 nan 0.000 0.504 117 G N 2.228 111.020 108.800 -0.014 0.000 2.537 117 G HA2 0.404 4.364 3.960 0.000 0.000 0.297 117 G HA3 0.404 4.364 3.960 0.000 0.000 0.297 117 G C -1.775 172.999 174.900 -0.211 0.000 1.310 117 G CA -0.949 44.075 45.100 -0.126 0.000 1.027 117 G HN 0.105 nan 8.290 nan 0.000 0.505 118 P HA 0.041 nan 4.420 nan 0.000 0.251 118 P C -0.089 176.894 177.300 -0.529 0.000 1.223 118 P CA -0.007 62.784 63.100 -0.515 0.000 0.796 118 P CB 0.302 31.492 31.700 -0.850 0.000 1.068 119 N N 0.723 119.203 118.700 -0.367 0.000 2.524 119 N HA 0.093 4.833 4.740 0.000 0.000 0.283 119 N C 0.422 175.820 175.510 -0.187 0.000 1.142 119 N CA -0.428 52.443 53.050 -0.299 0.000 0.984 119 N CB 0.718 39.102 38.487 -0.173 0.000 1.155 119 N HN -0.149 nan 8.380 nan 0.000 0.467 120 D N 0.198 120.487 120.400 -0.185 0.000 2.367 120 D HA 0.179 4.819 4.640 0.000 0.000 0.207 120 D C 0.873 177.001 176.300 -0.287 0.000 1.034 120 D CA 0.435 54.387 54.000 -0.081 0.000 0.861 120 D CB 0.536 41.408 40.800 0.119 0.000 0.943 120 D HN 0.673 nan 8.370 nan 0.000 0.515 121 G N -0.349 108.127 108.800 -0.541 0.000 2.333 121 G HA2 0.369 4.329 3.960 0.000 0.000 0.288 121 G HA3 0.369 4.329 3.960 0.000 0.000 0.288 121 G C -2.145 172.184 174.900 -0.952 0.000 1.286 121 G CA -0.817 43.554 45.100 -1.215 0.000 0.865 121 G HN 0.007 nan 8.290 nan 0.000 0.506 122 L N -0.018 120.530 121.223 -1.124 0.000 2.371 122 L HA 0.763 5.103 4.340 0.000 0.000 0.262 122 L C -0.737 175.867 176.870 -0.443 0.000 1.006 122 L CA -0.866 53.627 54.840 -0.577 0.000 0.818 122 L CB 2.086 43.899 42.059 -0.411 0.000 1.354 122 L HN 0.578 nan 8.230 nan 0.000 0.415 123 L N 2.294 123.322 121.223 -0.325 0.000 2.316 123 L HA 0.652 4.992 4.340 0.000 0.000 0.280 123 L C -0.105 176.584 176.870 -0.302 0.000 1.006 123 L CA -0.175 54.418 54.840 -0.411 0.000 0.836 123 L CB 0.828 42.462 42.059 -0.707 0.000 1.221 123 L HN 0.655 nan 8.230 nan 0.000 0.418 124 G N 5.392 114.070 108.800 -0.204 0.000 2.355 124 G HA2 0.470 4.430 3.960 0.000 0.000 0.276 124 G HA3 0.470 4.430 3.960 0.000 0.000 0.276 124 G C 0.202 175.024 174.900 -0.130 0.000 1.198 124 G CA -0.373 44.677 45.100 -0.085 0.000 0.876 124 G HN 0.736 nan 8.290 nan 0.000 0.478 125 L N 3.015 124.198 121.223 -0.067 0.000 3.014 125 L HA 0.285 4.625 4.340 0.000 0.000 0.263 125 L C 1.569 178.559 176.870 0.199 0.000 1.207 125 L CA -0.394 54.408 54.840 -0.063 0.000 1.017 125 L CB 0.371 42.273 42.059 -0.261 0.000 1.360 125 L HN 0.626 nan 8.230 nan 0.000 0.560 126 G N -0.492 108.418 108.800 0.184 0.000 2.535 126 G HA2 0.364 4.324 3.960 0.000 0.000 0.282 126 G HA3 0.364 4.324 3.960 0.000 0.000 0.282 126 G C -0.567 174.290 174.900 -0.072 0.000 1.350 126 G CA -0.424 44.808 45.100 0.220 0.000 1.039 126 G HN -0.102 nan 8.290 nan 0.000 0.509 127 F N -0.186 119.729 119.950 -0.059 0.000 2.382 127 F HA 0.189 4.716 4.527 -0.000 0.000 0.331 127 F C 1.741 177.491 175.800 -0.083 0.000 1.121 127 F CA -0.238 57.689 58.000 -0.122 0.000 1.183 127 F CB 1.209 40.062 39.000 -0.244 0.000 1.207 127 F HN 0.533 nan 8.300 nan 0.000 0.555 128 D N -1.650 118.816 120.400 0.109 0.000 2.378 128 D HA -0.140 4.500 4.640 0.000 0.000 0.222 128 D C 1.591 177.893 176.300 0.003 0.000 0.980 128 D CA 1.114 55.132 54.000 0.030 0.000 0.907 128 D CB -1.224 39.584 40.800 0.013 0.000 0.899 128 D HN 0.585 nan 8.370 nan 0.000 0.527 129 T N -1.095 113.458 114.554 -0.002 0.000 3.072 129 T HA -0.051 4.299 4.350 0.000 0.000 0.266 129 T C 1.731 176.380 174.700 -0.086 0.000 1.127 129 T CA 0.623 62.686 62.100 -0.062 0.000 1.107 129 T CB -0.720 68.082 68.868 -0.109 0.000 0.910 129 T HN 0.563 nan 8.240 nan 0.000 0.513 130 I N 0.097 120.624 120.570 -0.072 0.000 3.936 130 I HA 0.338 4.508 4.170 0.000 0.000 0.330 130 I C 0.268 176.365 176.117 -0.033 0.000 1.509 130 I CA -0.964 60.285 61.300 -0.085 0.000 1.126 130 I CB -0.321 37.586 38.000 -0.155 0.000 1.115 130 I HN -0.012 nan 8.210 nan 0.000 0.424 131 T N -1.002 113.537 114.554 -0.026 0.000 2.932 131 T HA 0.079 4.429 4.350 0.000 0.000 0.312 131 T C 1.517 176.207 174.700 -0.016 0.000 1.071 131 T CA 0.349 62.436 62.100 -0.021 0.000 1.128 131 T CB 1.165 70.011 68.868 -0.035 0.000 0.984 131 T HN 0.446 nan 8.240 nan 0.000 0.549 132 T N -0.693 113.860 114.554 -0.002 0.000 2.995 132 T HA 0.067 4.417 4.350 0.000 0.000 0.269 132 T C 0.636 175.350 174.700 0.022 0.000 1.091 132 T CA 0.127 62.239 62.100 0.019 0.000 1.128 132 T CB -0.147 68.757 68.868 0.060 0.000 0.891 132 T HN 0.473 nan 8.240 nan 0.000 0.492 133 V N 1.834 121.755 119.914 0.012 0.000 2.417 133 V HA 0.441 4.561 4.120 0.000 0.000 0.291 133 V C 0.339 176.427 176.094 -0.011 0.000 1.024 133 V CA -1.298 61.009 62.300 0.011 0.000 0.861 133 V CB 1.420 33.257 31.823 0.023 0.000 0.985 133 V HN 0.322 nan 8.190 nan 0.000 0.436 134 R N 2.653 123.146 120.500 -0.012 0.000 2.537 134 R HA 0.427 4.767 4.340 0.000 0.000 0.280 134 R C 1.272 177.559 176.300 -0.022 0.000 1.058 134 R CA 1.273 57.361 56.100 -0.020 0.000 1.057 134 R CB 0.425 30.714 30.300 -0.018 0.000 0.973 134 R HN 1.133 nan 8.270 nan 0.000 0.438 135 G N 1.903 110.688 108.800 -0.026 0.000 2.175 135 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 135 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 135 G C -0.131 174.748 174.900 -0.035 0.000 0.982 135 G CA -0.030 45.053 45.100 -0.028 0.000 0.641 135 G HN 0.509 nan 8.290 nan 0.000 0.527 136 V N 2.530 122.420 119.914 -0.041 0.000 2.470 136 V HA 0.385 4.505 4.120 0.000 0.000 0.276 136 V C 0.413 176.473 176.094 -0.056 0.000 1.040 136 V CA -0.384 61.882 62.300 -0.057 0.000 1.008 136 V CB 1.416 33.196 31.823 -0.071 0.000 0.990 136 V HN 0.199 nan 8.190 nan 0.000 0.477 137 K N 3.630 123.993 120.400 -0.061 0.000 2.234 137 K HA 0.354 4.674 4.320 0.000 0.000 0.282 137 K C 0.510 177.063 176.600 -0.078 0.000 1.039 137 K CA -0.205 56.048 56.287 -0.056 0.000 0.928 137 K CB 1.401 33.872 32.500 -0.049 0.000 1.039 137 K HN 0.885 nan 8.250 nan 0.000 0.470 138 T N -0.282 114.228 114.554 -0.074 0.000 2.828 138 T HA 0.175 4.525 4.350 0.000 0.000 0.290 138 T C -1.670 172.955 174.700 -0.125 0.000 1.019 138 T CA -1.457 60.581 62.100 -0.103 0.000 1.031 138 T CB 0.686 69.504 68.868 -0.084 0.000 1.001 138 T HN 0.158 nan 8.240 nan 0.000 0.531 139 P HA -0.089 nan 4.420 nan 0.000 0.215 139 P C 1.910 179.105 177.300 -0.175 0.000 1.153 139 P CA 1.109 64.077 63.100 -0.220 0.000 0.853 139 P CB -0.065 31.434 31.700 -0.335 0.000 0.788 140 M N -0.710 118.810 119.600 -0.134 0.000 2.117 140 M HA -0.137 4.343 4.480 0.000 0.000 0.262 140 M C 1.414 177.716 176.300 0.004 0.000 1.065 140 M CA 1.741 57.024 55.300 -0.028 0.000 1.114 140 M CB -1.545 31.095 32.600 0.066 0.000 1.361 140 M HN -0.054 nan 8.290 nan 0.000 0.408 141 D N 0.411 120.801 120.400 -0.016 0.000 2.123 141 D HA -0.148 4.492 4.640 0.000 0.000 0.196 141 D C 1.697 177.990 176.300 -0.012 0.000 0.992 141 D CA 1.101 55.101 54.000 -0.000 0.000 0.833 141 D CB -0.449 40.343 40.800 -0.012 0.000 0.954 141 D HN 0.320 nan 8.370 nan 0.000 0.455 142 N N 0.277 118.951 118.700 -0.042 0.000 2.216 142 N HA -0.034 4.706 4.740 0.000 0.000 0.183 142 N C 2.114 177.602 175.510 -0.036 0.000 1.017 142 N CA 0.226 53.248 53.050 -0.047 0.000 0.861 142 N CB -0.246 38.197 38.487 -0.073 0.000 0.986 142 N HN 0.246 nan 8.380 nan 0.000 0.428 143 L N 0.667 121.865 121.223 -0.042 0.000 2.046 143 L HA -0.112 4.228 4.340 0.000 0.000 0.208 143 L C 2.110 178.995 176.870 0.025 0.000 1.077 143 L CA 0.944 55.773 54.840 -0.017 0.000 0.747 143 L CB -0.348 41.702 42.059 -0.015 0.000 0.896 143 L HN 0.095 nan 8.230 nan 0.000 0.432 144 I N -0.546 120.048 120.570 0.040 0.000 2.133 144 I HA -0.273 3.897 4.170 0.000 0.000 0.238 144 I C 2.806 178.944 176.117 0.036 0.000 1.074 144 I CA 1.616 62.950 61.300 0.056 0.000 1.342 144 I CB -0.400 37.643 38.000 0.072 0.000 1.053 144 I HN 0.308 nan 8.210 nan 0.000 0.404 145 S N 0.329 116.042 115.700 0.021 0.000 2.423 145 S HA -0.194 4.276 4.470 0.000 0.000 0.231 145 S C 1.787 176.392 174.600 0.008 0.000 1.014 145 S CA 0.900 59.108 58.200 0.013 0.000 0.965 145 S CB -0.413 62.791 63.200 0.005 0.000 0.785 145 S HN 0.513 nan 8.310 nan 0.000 0.495 146 Q N 0.447 120.249 119.800 0.003 0.000 2.403 146 Q HA 0.290 4.630 4.340 0.000 0.000 0.203 146 Q C 1.196 177.202 176.000 0.010 0.000 0.932 146 Q CA 0.211 56.014 55.803 0.001 0.000 0.945 146 Q CB 0.013 28.744 28.738 -0.011 0.000 1.045 146 Q HN 0.790 nan 8.270 nan 0.000 0.511 147 G N 1.132 109.944 108.800 0.020 0.000 2.160 147 G HA2 -0.285 3.675 3.960 0.000 0.000 0.251 147 G HA3 -0.285 3.675 3.960 0.000 0.000 0.251 147 G C 0.570 175.490 174.900 0.034 0.000 1.008 147 G CA 0.238 45.355 45.100 0.029 0.000 0.724 147 G HN 0.381 nan 8.290 nan 0.000 0.514 148 L N -0.314 120.928 121.223 0.032 0.000 2.291 148 L HA 0.275 4.615 4.340 0.000 0.000 0.214 148 L C 1.691 178.600 176.870 0.065 0.000 1.120 148 L CA 1.143 56.005 54.840 0.036 0.000 0.799 148 L CB -0.216 41.851 42.059 0.013 0.000 0.925 148 L HN 0.649 nan 8.230 nan 0.000 0.446 149 I N -5.004 115.615 120.570 0.081 0.000 2.730 149 I HA 0.330 4.500 4.170 0.000 0.000 0.298 149 I C 0.770 176.945 176.117 0.096 0.000 1.089 149 I CA -0.575 60.793 61.300 0.113 0.000 1.041 149 I CB 2.077 40.178 38.000 0.168 0.000 1.235 149 I HN -0.158 nan 8.210 nan 0.000 0.423 150 S N 3.284 119.041 115.700 0.094 0.000 2.517 150 S HA 0.347 4.817 4.470 0.000 0.000 0.214 150 S C 0.649 175.303 174.600 0.090 0.000 0.991 150 S CA -0.391 57.856 58.200 0.078 0.000 0.906 150 S CB -0.055 63.182 63.200 0.062 0.000 0.789 150 S HN 0.779 nan 8.310 nan 0.000 0.513 151 R N 1.898 122.466 120.500 0.113 0.000 2.621 151 R HA 0.429 4.769 4.340 0.000 0.000 0.292 151 R C -2.956 173.441 176.300 0.161 0.000 0.969 151 R CA -2.094 54.082 56.100 0.126 0.000 0.887 151 R CB 1.497 31.872 30.300 0.126 0.000 1.180 151 R HN 0.023 nan 8.270 nan 0.000 0.450 152 P HA 0.051 nan 4.420 nan 0.000 0.228 152 P C -0.659 176.792 177.300 0.252 0.000 1.748 152 P CA 0.309 63.533 63.100 0.206 0.000 0.909 152 P CB -0.360 31.448 31.700 0.180 0.000 1.882 153 I N -1.868 118.855 120.570 0.255 0.000 3.002 153 I HA 0.802 4.972 4.170 0.000 0.000 0.310 153 I C -1.275 175.028 176.117 0.310 0.000 1.087 153 I CA -1.924 59.504 61.300 0.213 0.000 1.017 153 I CB 2.356 40.448 38.000 0.154 0.000 1.226 153 I HN -0.170 nan 8.210 nan 0.000 0.443 154 F N 0.649 120.651 119.950 0.087 0.000 2.574 154 F HA 0.871 5.398 4.527 0.000 0.000 0.313 154 F C -0.332 175.422 175.800 -0.077 0.000 1.130 154 F CA -0.972 56.979 58.000 -0.083 0.000 0.936 154 F CB 1.095 39.906 39.000 -0.314 0.000 1.219 154 F HN 0.658 nan 8.300 nan 0.000 0.445 155 G N 1.896 110.715 108.800 0.033 0.000 2.356 155 G HA2 0.592 4.552 3.960 0.000 0.000 0.322 155 G HA3 0.592 4.552 3.960 0.000 0.000 0.322 155 G C -1.687 173.020 174.900 -0.321 0.000 1.125 155 G CA -1.008 44.049 45.100 -0.073 0.000 0.885 155 G HN 0.693 nan 8.290 nan 0.000 0.467 156 V N 2.538 122.016 119.914 -0.726 0.000 2.444 156 V HA 0.378 4.498 4.120 0.000 0.000 0.294 156 V C -1.176 174.438 176.094 -0.800 0.000 1.022 156 V CA -0.841 60.973 62.300 -0.811 0.000 0.850 156 V CB 1.266 32.672 31.823 -0.695 0.000 0.992 156 V HN 0.746 nan 8.190 nan 0.000 0.426 157 Y N 5.985 125.983 120.300 -0.505 0.000 2.331 157 Y HA 0.743 5.293 4.550 0.000 0.000 0.334 157 Y C -1.018 174.741 175.900 -0.235 0.000 0.960 157 Y CA -0.849 57.148 58.100 -0.171 0.000 1.130 157 Y CB 1.380 39.947 38.460 0.178 0.000 1.164 157 Y HN 0.541 nan 8.280 nan 0.000 0.458 158 L N 7.103 127.784 121.223 -0.904 0.000 2.305 158 L HA 0.637 4.977 4.340 0.000 0.000 0.284 158 L C 0.624 176.905 176.870 -0.981 0.000 1.013 158 L CA -0.906 53.315 54.840 -1.032 0.000 0.819 158 L CB 1.574 42.980 42.059 -1.090 0.000 1.227 158 L HN 0.860 nan 8.230 nan 0.000 0.417 159 G N 2.413 110.811 108.800 -0.670 0.000 2.547 159 G HA2 0.437 4.397 3.960 0.000 0.000 0.291 159 G HA3 0.437 4.397 3.960 0.000 0.000 0.291 159 G C -0.679 174.238 174.900 0.028 0.000 1.211 159 G CA -0.579 44.345 45.100 -0.295 0.000 0.950 159 G HN 0.519 nan 8.290 nan 0.000 0.504 160 K N 0.108 120.545 120.400 0.061 0.000 2.206 160 K HA 0.460 4.780 4.320 0.000 0.000 0.264 160 K C 1.001 177.639 176.600 0.064 0.000 0.967 160 K CA -0.390 55.947 56.287 0.083 0.000 0.844 160 K CB 2.054 34.594 32.500 0.067 0.000 1.099 160 K HN 0.401 nan 8.250 nan 0.000 0.441 161 A N 3.773 126.620 122.820 0.044 0.000 1.940 161 A HA -0.242 4.078 4.320 0.000 0.000 0.219 161 A C 1.944 179.534 177.584 0.010 0.000 1.176 161 A CA 1.871 53.912 52.037 0.005 0.000 0.631 161 A CB -0.474 18.508 19.000 -0.031 0.000 0.814 161 A HN 0.895 nan 8.150 nan 0.000 0.446 162 K N -0.297 120.115 120.400 0.019 0.000 2.209 162 K HA -0.116 4.204 4.320 0.000 0.000 0.204 162 K C 0.681 177.295 176.600 0.023 0.000 1.048 162 K CA 1.838 58.135 56.287 0.016 0.000 0.940 162 K CB -0.451 32.060 32.500 0.019 0.000 0.729 162 K HN 0.590 nan 8.250 nan 0.000 0.451 163 N N -0.245 118.478 118.700 0.038 0.000 2.238 163 N HA 0.164 4.904 4.740 0.000 0.000 0.222 163 N C 0.093 175.632 175.510 0.048 0.000 1.133 163 N CA 0.056 53.133 53.050 0.046 0.000 0.854 163 N CB 1.321 39.848 38.487 0.066 0.000 1.041 163 N HN 0.474 nan 8.380 nan 0.000 0.510 164 G N 0.037 108.858 108.800 0.035 0.000 2.201 164 G HA2 -0.130 3.830 3.960 0.000 0.000 0.212 164 G HA3 -0.130 3.830 3.960 0.000 0.000 0.212 164 G C 0.635 175.557 174.900 0.037 0.000 0.994 164 G CA -0.232 44.888 45.100 0.034 0.000 0.644 164 G HN 0.711 nan 8.290 nan 0.000 0.508 165 G N -0.383 108.445 108.800 0.046 0.000 2.512 165 G HA2 0.420 4.380 3.960 0.000 0.000 0.254 165 G HA3 0.420 4.380 3.960 0.000 0.000 0.254 165 G C 1.271 176.217 174.900 0.076 0.000 1.199 165 G CA 1.671 46.799 45.100 0.047 0.000 0.941 165 G HN 2.769 nan 8.290 nan 0.000 0.569 166 G N -1.983 106.854 108.800 0.062 0.000 2.681 166 G HA2 0.515 4.475 3.960 0.000 0.000 0.220 166 G HA3 0.515 4.475 3.960 0.000 0.000 0.220 166 G C 1.068 176.010 174.900 0.070 0.000 1.353 166 G CA 0.793 45.939 45.100 0.077 0.000 0.872 166 G HN 3.219 nan 8.290 nan 0.000 0.557 167 G N -1.511 107.329 108.800 0.066 0.000 2.339 167 G HA2 0.665 4.625 3.960 0.000 0.000 0.302 167 G HA3 0.665 4.625 3.960 0.000 0.000 0.302 167 G C -1.204 173.786 174.900 0.150 0.000 1.425 167 G CA 0.709 45.770 45.100 -0.064 0.000 0.899 167 G HN 1.590 nan 8.290 nan 0.000 0.619 168 E N -0.850 119.462 120.200 0.187 0.000 2.347 168 E HA 0.560 4.910 4.350 0.000 0.000 0.285 168 E C -1.924 174.782 176.600 0.176 0.000 0.925 168 E CA -0.702 55.831 56.400 0.222 0.000 0.779 168 E CB 1.697 31.556 29.700 0.266 0.000 1.233 168 E HN 0.478 nan 8.360 nan 0.000 0.414 169 Y N 2.964 123.275 120.300 0.018 0.000 2.377 169 Y HA 0.545 5.096 4.550 0.000 0.000 0.339 169 Y C -0.132 175.739 175.900 -0.048 0.000 1.011 169 Y CA -0.643 57.426 58.100 -0.053 0.000 1.093 169 Y CB 1.451 39.864 38.460 -0.079 0.000 1.201 169 Y HN 0.402 nan 8.280 nan 0.000 0.455 170 I N 4.480 125.057 120.570 0.011 0.000 2.411 170 I HA 0.260 4.430 4.170 0.000 0.000 0.284 170 I C -1.258 174.841 176.117 -0.031 0.000 1.012 170 I CA -0.545 60.801 61.300 0.077 0.000 1.119 170 I CB 0.935 39.027 38.000 0.154 0.000 1.261 170 I HN 0.390 nan 8.210 nan 0.000 0.448 171 F N 4.680 124.784 119.950 0.257 0.000 2.421 171 F HA 0.471 4.998 4.527 0.000 0.000 0.358 171 F C 1.339 177.256 175.800 0.194 0.000 1.115 171 F CA 0.121 58.264 58.000 0.238 0.000 1.160 171 F CB 1.174 40.263 39.000 0.147 0.000 1.123 171 F HN 0.737 nan 8.300 nan 0.000 0.508 172 G N 1.803 110.798 108.800 0.326 0.000 2.159 172 G HA2 0.086 4.046 3.960 0.000 0.000 0.227 172 G HA3 0.086 4.046 3.960 0.000 0.000 0.227 172 G C 0.114 175.120 174.900 0.176 0.000 0.986 172 G CA -0.359 44.882 45.100 0.235 0.000 0.651 172 G HN 1.300 nan 8.290 nan 0.000 0.523 173 G N -1.196 107.714 108.800 0.183 0.000 2.554 173 G HA2 0.870 4.830 3.960 0.000 0.000 0.306 173 G HA3 0.870 4.830 3.960 0.000 0.000 0.306 173 G C -1.043 173.996 174.900 0.232 0.000 1.320 173 G CA 0.043 45.215 45.100 0.119 0.000 0.800 173 G HN 1.614 nan 8.290 nan 0.000 0.481 174 Y N -1.489 118.898 120.300 0.144 0.000 2.655 174 Y HA 0.791 5.341 4.550 -0.000 0.000 0.336 174 Y C -1.752 174.240 175.900 0.152 0.000 1.154 174 Y CA -1.513 56.723 58.100 0.226 0.000 1.055 174 Y CB 2.194 40.844 38.460 0.316 0.000 1.295 174 Y HN 0.505 nan 8.280 nan 0.000 0.465 175 D N 0.684 121.290 120.400 0.343 0.000 2.462 175 D HA 0.227 4.867 4.640 0.000 0.000 0.245 175 D C 0.340 176.527 176.300 -0.188 0.000 1.122 175 D CA -0.266 53.753 54.000 0.031 0.000 0.864 175 D CB 1.675 42.491 40.800 0.026 0.000 1.098 175 D HN 0.701 nan 8.370 nan 0.000 0.541 176 S N 1.394 116.929 115.700 -0.274 0.000 2.555 176 S HA -0.141 4.329 4.470 0.000 0.000 0.230 176 S C 1.667 175.774 174.600 -0.821 0.000 0.978 176 S CA 1.019 58.700 58.200 -0.865 0.000 0.934 176 S CB -0.588 62.268 63.200 -0.574 0.000 0.766 176 S HN 0.534 nan 8.310 nan 0.000 0.533 177 T N -0.572 113.691 114.554 -0.484 0.000 3.035 177 T HA 0.139 4.489 4.350 0.000 0.000 0.268 177 T C 1.499 175.943 174.700 -0.426 0.000 1.109 177 T CA 0.334 62.202 62.100 -0.386 0.000 1.119 177 T CB -0.246 68.471 68.868 -0.251 0.000 0.900 177 T HN 0.214 nan 8.240 nan 0.000 0.503 178 K N 1.070 121.160 120.400 -0.515 0.000 2.459 178 K HA 0.260 4.580 4.320 0.000 0.000 0.193 178 K C 0.213 176.667 176.600 -0.244 0.000 1.030 178 K CA 0.048 56.060 56.287 -0.458 0.000 1.026 178 K CB -0.233 31.985 32.500 -0.471 0.000 0.809 178 K HN 0.733 nan 8.250 nan 0.000 0.504 179 F N -0.218 119.537 119.950 -0.325 0.000 2.664 179 F HA 0.530 5.057 4.527 -0.000 0.000 0.317 179 F C -0.881 174.846 175.800 -0.121 0.000 1.108 179 F CA -1.610 56.278 58.000 -0.185 0.000 0.957 179 F CB 1.114 39.989 39.000 -0.208 0.000 1.365 179 F HN -0.288 nan 8.300 nan 0.000 0.475 180 K N 1.164 121.691 120.400 0.211 0.000 2.259 180 K HA 0.815 5.135 4.320 0.000 0.000 0.249 180 K C 0.069 176.785 176.600 0.193 0.000 0.942 180 K CA -0.521 55.824 56.287 0.098 0.000 0.816 180 K CB 1.682 34.204 32.500 0.035 0.000 1.155 180 K HN 1.544 nan 8.250 nan 0.000 0.428 181 G N 1.343 110.214 108.800 0.118 0.000 2.593 181 G HA2 -0.245 3.715 3.960 0.000 0.000 0.237 181 G HA3 -0.245 3.715 3.960 0.000 0.000 0.237 181 G C -0.827 174.193 174.900 0.199 0.000 1.312 181 G CA -0.332 44.838 45.100 0.116 0.000 0.896 181 G HN 0.648 nan 8.290 nan 0.000 0.574 182 S N -0.219 115.561 115.700 0.132 0.000 2.554 182 S HA 0.615 5.085 4.470 0.000 0.000 0.278 182 S C 0.715 175.344 174.600 0.049 0.000 1.242 182 S CA -0.533 57.736 58.200 0.116 0.000 1.051 182 S CB 1.132 64.369 63.200 0.062 0.000 0.986 182 S HN 0.619 nan 8.310 nan 0.000 0.502 183 L N 2.378 123.581 121.223 -0.034 0.000 2.397 183 L HA 0.274 4.614 4.340 0.000 0.000 0.271 183 L C 0.447 177.280 176.870 -0.062 0.000 1.148 183 L CA -0.053 54.676 54.840 -0.186 0.000 0.825 183 L CB 0.585 42.438 42.059 -0.343 0.000 1.117 183 L HN 0.532 nan 8.230 nan 0.000 0.456 184 T N 0.999 115.541 114.554 -0.019 0.000 2.771 184 T HA 0.257 4.607 4.350 0.000 0.000 0.281 184 T C -0.012 174.666 174.700 -0.038 0.000 0.982 184 T CA -0.515 61.612 62.100 0.045 0.000 0.978 184 T CB 1.195 70.208 68.868 0.242 0.000 0.930 184 T HN 0.499 nan 8.240 nan 0.000 0.447 185 T N 3.270 117.804 114.554 -0.033 0.000 2.832 185 T HA 0.483 4.833 4.350 0.000 0.000 0.296 185 T C -0.134 174.541 174.700 -0.042 0.000 0.968 185 T CA -0.443 61.624 62.100 -0.056 0.000 1.107 185 T CB 0.565 69.413 68.868 -0.033 0.000 0.916 185 T HN 0.334 nan 8.240 nan 0.000 0.517 186 V N 6.528 126.401 119.914 -0.068 0.000 2.577 186 V HA 0.406 4.526 4.120 0.000 0.000 0.303 186 V C -2.266 173.809 176.094 -0.032 0.000 1.042 186 V CA -2.225 60.041 62.300 -0.055 0.000 0.872 186 V CB 1.897 33.661 31.823 -0.098 0.000 0.998 186 V HN 0.703 nan 8.190 nan 0.000 0.423 187 P HA 0.316 nan 4.420 nan 0.000 0.271 187 P C -0.939 176.368 177.300 0.011 0.000 1.218 187 P CA -0.100 62.999 63.100 -0.001 0.000 0.780 187 P CB 1.108 32.802 31.700 -0.011 0.000 0.901 188 I N 2.347 122.940 120.570 0.039 0.000 2.460 188 I HA 0.227 4.397 4.170 0.000 0.000 0.298 188 I C 0.288 176.384 176.117 -0.036 0.000 0.989 188 I CA -0.413 60.923 61.300 0.061 0.000 1.173 188 I CB 1.570 39.689 38.000 0.198 0.000 1.338 188 I HN 0.333 nan 8.210 nan 0.000 0.456 189 D N 5.160 125.529 120.400 -0.051 0.000 2.412 189 D HA 0.136 4.776 4.640 0.000 0.000 0.224 189 D C 0.376 176.553 176.300 -0.204 0.000 1.093 189 D CA -0.312 53.619 54.000 -0.114 0.000 0.850 189 D CB 0.541 41.299 40.800 -0.071 0.000 1.046 189 D HN 0.451 nan 8.370 nan 0.000 0.507 190 N N 1.811 120.275 118.700 -0.393 0.000 2.279 190 N HA -0.073 4.667 4.740 0.000 0.000 0.226 190 N C 0.927 176.150 175.510 -0.479 0.000 1.126 190 N CA -0.098 52.549 53.050 -0.672 0.000 0.846 190 N CB -0.021 37.517 38.487 -1.582 0.000 1.050 190 N HN 0.223 nan 8.380 nan 0.000 0.502 191 S N 0.659 116.179 115.700 -0.300 0.000 2.442 191 S HA -0.081 4.389 4.470 0.000 0.000 0.236 191 S C 1.492 175.938 174.600 -0.256 0.000 1.007 191 S CA 0.438 58.494 58.200 -0.240 0.000 0.965 191 S CB -0.248 62.854 63.200 -0.163 0.000 0.773 191 S HN 0.342 nan 8.310 nan 0.000 0.504 192 R N 0.358 120.685 120.500 -0.288 0.000 2.468 192 R HA 0.312 4.652 4.340 0.000 0.000 0.280 192 R C 1.321 177.231 176.300 -0.650 0.000 0.963 192 R CA 0.361 56.194 56.100 -0.445 0.000 1.083 192 R CB 0.248 30.262 30.300 -0.478 0.000 1.200 192 R HN 0.573 nan 8.270 nan 0.000 0.541 193 G N 0.353 108.893 108.800 -0.435 0.000 2.179 193 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 193 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 193 G C -0.156 174.703 174.900 -0.069 0.000 0.977 193 G CA -0.070 44.847 45.100 -0.306 0.000 0.641 193 G HN 0.168 nan 8.290 nan 0.000 0.533 194 W N -1.048 120.256 121.300 0.005 0.000 2.703 194 W HA 0.718 5.378 4.660 -0.000 0.000 0.359 194 W C -0.336 176.265 176.519 0.137 0.000 1.168 194 W CA -2.118 55.301 57.345 0.125 0.000 1.177 194 W CB 0.334 29.826 29.460 0.053 0.000 1.434 194 W HN 0.060 nan 8.180 nan 0.000 0.618 195 W N 1.642 123.266 121.300 0.541 0.000 2.072 195 W HA 0.452 5.112 4.660 -0.000 0.000 0.413 195 W C 0.789 177.443 176.519 0.226 0.000 0.865 195 W CA -0.268 57.339 57.345 0.438 0.000 1.579 195 W CB -0.001 29.753 29.460 0.489 0.000 1.720 195 W HN 0.175 nan 8.180 nan 0.000 0.301 196 G N 3.096 112.062 108.800 0.277 0.000 2.372 196 G HA2 0.610 4.570 3.960 0.000 0.000 0.283 196 G HA3 0.610 4.570 3.960 0.000 0.000 0.283 196 G C -0.595 174.349 174.900 0.073 0.000 1.177 196 G CA -0.524 44.654 45.100 0.129 0.000 0.842 196 G HN 0.468 nan 8.290 nan 0.000 0.503 197 I N -1.485 119.093 120.570 0.014 0.000 3.174 197 I HA 0.761 4.931 4.170 0.000 0.000 0.313 197 I C -0.471 175.575 176.117 -0.118 0.000 1.155 197 I CA -1.026 60.245 61.300 -0.050 0.000 0.977 197 I CB 2.462 40.411 38.000 -0.084 0.000 1.248 197 I HN 0.263 nan 8.210 nan 0.000 0.453 198 T N 2.460 116.923 114.554 -0.152 0.000 2.779 198 T HA 0.556 4.906 4.350 0.000 0.000 0.280 198 T C -0.490 174.012 174.700 -0.330 0.000 0.987 198 T CA -0.449 61.517 62.100 -0.222 0.000 0.966 198 T CB 1.672 70.456 68.868 -0.141 0.000 0.933 198 T HN 0.410 nan 8.240 nan 0.000 0.442 199 V N 3.880 123.431 119.914 -0.605 0.000 2.407 199 V HA 0.184 4.304 4.120 0.000 0.000 0.278 199 V C 0.788 176.587 176.094 -0.491 0.000 1.037 199 V CA -0.472 61.403 62.300 -0.708 0.000 0.900 199 V CB 1.449 32.416 31.823 -1.427 0.000 0.983 199 V HN 0.862 nan 8.190 nan 0.000 0.459 200 D N 3.699 123.952 120.400 -0.244 0.000 2.117 200 D HA -0.027 4.613 4.640 0.000 0.000 0.198 200 D C 0.984 177.233 176.300 -0.084 0.000 0.982 200 D CA 1.204 55.129 54.000 -0.125 0.000 0.828 200 D CB 0.314 41.084 40.800 -0.051 0.000 0.967 200 D HN 0.744 nan 8.370 nan 0.000 0.464 201 R N -1.416 119.042 120.500 -0.070 0.000 2.774 201 R HA 0.636 4.976 4.340 0.000 0.000 0.279 201 R C -2.057 174.292 176.300 0.081 0.000 1.022 201 R CA -0.944 55.172 56.100 0.027 0.000 0.855 201 R CB 0.924 31.246 30.300 0.037 0.000 1.279 201 R HN -0.109 nan 8.270 nan 0.000 0.485 202 A N 0.740 123.646 122.820 0.143 0.000 2.398 202 A HA 0.723 5.043 4.320 0.000 0.000 0.301 202 A C -0.785 176.886 177.584 0.145 0.000 1.041 202 A CA -0.333 51.846 52.037 0.237 0.000 0.711 202 A CB 1.933 21.118 19.000 0.308 0.000 1.240 202 A HN 0.904 nan 8.150 nan 0.000 0.420 203 T N -1.412 113.234 114.554 0.152 0.000 2.906 203 T HA 0.715 5.065 4.350 0.000 0.000 0.295 203 T C -1.079 173.654 174.700 0.054 0.000 1.061 203 T CA -0.701 61.442 62.100 0.071 0.000 1.000 203 T CB 1.553 70.456 68.868 0.059 0.000 1.103 203 T HN 0.878 nan 8.240 nan 0.000 0.486 204 V N 2.743 122.646 119.914 -0.017 0.000 2.380 204 V HA 0.695 4.815 4.120 0.000 0.000 0.286 204 V C 1.214 177.280 176.094 -0.046 0.000 1.015 204 V CA 0.393 62.655 62.300 -0.063 0.000 0.834 204 V CB 0.226 31.890 31.823 -0.264 0.000 1.009 204 V HN 1.611 nan 8.190 nan 0.000 0.428 205 G N 5.196 113.997 108.800 0.003 0.000 2.556 205 G HA2 -0.342 3.618 3.960 0.000 0.000 0.283 205 G HA3 -0.342 3.618 3.960 0.000 0.000 0.283 205 G C 0.997 175.898 174.900 0.001 0.000 1.177 205 G CA 0.892 45.996 45.100 0.006 0.000 0.978 205 G HN 1.280 nan 8.290 nan 0.000 0.554 206 T N -1.744 112.807 114.554 -0.006 0.000 3.100 206 T HA 0.470 4.820 4.350 0.000 0.000 0.253 206 T C 1.136 175.828 174.700 -0.012 0.000 1.118 206 T CA 1.301 63.399 62.100 -0.005 0.000 1.058 206 T CB 0.103 68.968 68.868 -0.004 0.000 0.953 206 T HN 0.796 nan 8.240 nan 0.000 0.515 207 S N 2.351 118.034 115.700 -0.027 0.000 2.489 207 S HA 0.365 4.835 4.470 0.000 0.000 0.277 207 S C 0.118 174.702 174.600 -0.028 0.000 1.230 207 S CA -0.536 57.642 58.200 -0.037 0.000 1.053 207 S CB 0.907 64.066 63.200 -0.067 0.000 0.955 207 S HN 0.378 nan 8.310 nan 0.000 0.488 208 T N 3.237 117.781 114.554 -0.017 0.000 2.782 208 T HA 0.145 4.495 4.350 0.000 0.000 0.298 208 T C 1.615 176.303 174.700 -0.018 0.000 0.944 208 T CA -0.487 61.611 62.100 -0.003 0.000 1.001 208 T CB 0.209 69.081 68.868 0.005 0.000 0.932 208 T HN 0.562 nan 8.240 nan 0.000 0.524 209 V N 0.832 120.732 119.914 -0.025 0.000 2.951 209 V HA 0.567 4.687 4.120 0.000 0.000 0.255 209 V C 0.784 176.851 176.094 -0.044 0.000 1.088 209 V CA 0.536 62.802 62.300 -0.056 0.000 1.109 209 V CB -0.780 30.984 31.823 -0.098 0.000 0.724 209 V HN 0.845 nan 8.190 nan 0.000 0.471 210 A N 0.154 122.973 122.820 -0.002 0.000 2.574 210 A HA 0.774 5.094 4.320 0.000 0.000 0.297 210 A C -0.121 177.507 177.584 0.074 0.000 1.062 210 A CA 0.107 52.149 52.037 0.009 0.000 0.686 210 A CB 1.438 20.402 19.000 -0.060 0.000 1.285 210 A HN 0.578 nan 8.150 nan 0.000 0.403 211 S N 0.490 116.239 115.700 0.082 0.000 2.647 211 S HA 0.715 5.185 4.470 0.000 0.000 0.284 211 S C 0.648 175.336 174.600 0.147 0.000 1.134 211 S CA 0.135 58.384 58.200 0.082 0.000 1.027 211 S CB 0.315 63.545 63.200 0.049 0.000 1.180 211 S HN 2.036 nan 8.310 nan 0.000 0.521 212 S N 0.499 116.241 115.700 0.069 0.000 2.558 212 S HA 0.445 4.915 4.470 0.000 0.000 0.288 212 S C -0.439 174.234 174.600 0.121 0.000 1.318 212 S CA -0.640 57.563 58.200 0.006 0.000 1.056 212 S CB -0.934 62.236 63.200 -0.050 0.000 0.853 212 S HN 1.038 nan 8.310 nan 0.000 0.505 213 F N -1.478 118.425 119.950 -0.078 0.000 2.668 213 F HA 0.718 5.245 4.527 0.000 0.000 0.309 213 F C -1.167 174.605 175.800 -0.047 0.000 1.117 213 F CA -1.365 56.604 58.000 -0.051 0.000 0.951 213 F CB 0.764 39.725 39.000 -0.065 0.000 1.323 213 F HN 0.343 nan 8.300 nan 0.000 0.451 214 D N 0.435 120.920 120.400 0.143 0.000 2.277 214 D HA 0.686 5.326 4.640 0.000 0.000 0.250 214 D C -0.091 176.329 176.300 0.200 0.000 1.032 214 D CA -0.046 53.988 54.000 0.056 0.000 0.947 214 D CB 1.884 42.743 40.800 0.099 0.000 1.159 214 D HN 1.050 nan 8.370 nan 0.000 0.460 215 G N -0.616 108.232 108.800 0.079 0.000 2.660 215 G HA2 0.605 4.565 3.960 0.000 0.000 0.290 215 G HA3 0.605 4.565 3.960 0.000 0.000 0.290 215 G C -1.258 173.678 174.900 0.060 0.000 1.432 215 G CA -0.823 44.369 45.100 0.153 0.000 0.807 215 G HN 0.499 nan 8.290 nan 0.000 0.485 216 I N -1.712 118.886 120.570 0.046 0.000 2.569 216 I HA 0.665 4.835 4.170 0.000 0.000 0.296 216 I C -0.742 175.415 176.117 0.066 0.000 1.028 216 I CA -1.238 60.073 61.300 0.019 0.000 1.082 216 I CB 2.171 40.046 38.000 -0.208 0.000 1.264 216 I HN 0.270 nan 8.210 nan 0.000 0.429 217 L N 4.862 126.198 121.223 0.189 0.000 2.342 217 L HA 0.323 4.663 4.340 0.000 0.000 0.285 217 L C -0.662 176.340 176.870 0.220 0.000 1.095 217 L CA 0.225 55.189 54.840 0.207 0.000 0.843 217 L CB 0.093 42.313 42.059 0.269 0.000 1.201 217 L HN 0.639 nan 8.230 nan 0.000 0.445 218 D N 1.736 122.219 120.400 0.138 0.000 2.440 218 D HA 0.107 4.747 4.640 0.000 0.000 0.252 218 D C 1.177 177.551 176.300 0.123 0.000 1.180 218 D CA -0.422 53.647 54.000 0.115 0.000 0.894 218 D CB 1.447 42.262 40.800 0.025 0.000 1.111 218 D HN 0.550 nan 8.370 nan 0.000 0.544 219 T N -0.110 114.525 114.554 0.135 0.000 2.962 219 T HA -0.010 4.340 4.350 0.000 0.000 0.270 219 T C 1.729 176.529 174.700 0.167 0.000 1.088 219 T CA 0.804 62.994 62.100 0.151 0.000 1.127 219 T CB -0.053 68.924 68.868 0.182 0.000 0.883 219 T HN 0.313 nan 8.240 nan 0.000 0.493 220 G N 0.507 109.391 108.800 0.141 0.000 2.920 220 G HA2 0.261 4.221 3.960 0.000 0.000 0.208 220 G HA3 0.261 4.221 3.960 0.000 0.000 0.208 220 G C 0.218 175.169 174.900 0.086 0.000 1.159 220 G CA -0.089 45.082 45.100 0.118 0.000 0.784 220 G HN 0.511 nan 8.290 nan 0.000 0.535 221 T N 0.063 114.664 114.554 0.078 0.000 2.792 221 T HA 0.356 4.706 4.350 0.000 0.000 0.280 221 T C 1.311 176.034 174.700 0.038 0.000 0.990 221 T CA -0.396 61.726 62.100 0.037 0.000 0.960 221 T CB 1.938 70.808 68.868 0.004 0.000 0.939 221 T HN -0.022 nan 8.240 nan 0.000 0.439 222 T N 3.241 117.784 114.554 -0.017 0.000 2.701 222 T HA 0.076 4.426 4.350 0.000 0.000 0.263 222 T C 1.029 175.664 174.700 -0.108 0.000 1.040 222 T CA 1.071 63.128 62.100 -0.071 0.000 1.147 222 T CB -0.135 68.587 68.868 -0.243 0.000 0.865 222 T HN 0.345 nan 8.240 nan 0.000 0.426 223 L N 0.325 121.460 121.223 -0.147 0.000 2.440 223 L HA 0.561 4.901 4.340 0.000 0.000 0.262 223 L C -0.309 176.582 176.870 0.035 0.000 1.072 223 L CA -1.217 53.568 54.840 -0.091 0.000 0.798 223 L CB 0.392 42.358 42.059 -0.155 0.000 1.307 223 L HN 0.089 nan 8.230 nan 0.000 0.475 224 L N 1.720 123.007 121.223 0.108 0.000 2.270 224 L HA 0.448 4.788 4.340 0.000 0.000 0.286 224 L C -0.641 176.341 176.870 0.186 0.000 1.059 224 L CA 0.310 55.258 54.840 0.181 0.000 0.839 224 L CB 0.125 42.337 42.059 0.255 0.000 1.221 224 L HN 0.258 nan 8.230 nan 0.000 0.431 225 I N 6.173 126.819 120.570 0.128 0.000 2.321 225 I HA 0.339 4.509 4.170 0.000 0.000 0.291 225 I C -0.430 175.770 176.117 0.138 0.000 0.998 225 I CA -0.221 61.162 61.300 0.139 0.000 1.227 225 I CB 1.029 39.087 38.000 0.097 0.000 1.368 225 I HN 0.499 nan 8.210 nan 0.000 0.466 226 L N 7.746 129.076 121.223 0.179 0.000 2.330 226 L HA 0.581 4.921 4.340 0.000 0.000 0.271 226 L C -2.380 174.554 176.870 0.107 0.000 1.013 226 L CA -2.122 52.762 54.840 0.075 0.000 0.816 226 L CB 1.392 43.467 42.059 0.027 0.000 1.287 226 L HN 0.259 nan 8.230 nan 0.000 0.435 227 P HA 0.044 nan 4.420 nan 0.000 0.266 227 P C -0.119 177.207 177.300 0.043 0.000 1.193 227 P CA 0.238 63.360 63.100 0.038 0.000 0.770 227 P CB 0.453 32.144 31.700 -0.014 0.000 0.836 228 N N 1.832 120.559 118.700 0.045 0.000 2.036 228 N HA -0.276 4.464 4.740 0.000 0.000 0.199 228 N C 1.327 176.820 175.510 -0.028 0.000 1.036 228 N CA 1.640 54.689 53.050 -0.002 0.000 0.870 228 N CB -0.467 37.986 38.487 -0.058 0.000 1.055 228 N HN 0.485 nan 8.380 nan 0.000 0.436 229 N N 0.709 119.387 118.700 -0.037 0.000 2.120 229 N HA -0.066 4.674 4.740 0.000 0.000 0.188 229 N C 1.763 177.236 175.510 -0.061 0.000 1.024 229 N CA 0.855 53.877 53.050 -0.046 0.000 0.852 229 N CB -0.291 38.172 38.487 -0.040 0.000 1.003 229 N HN 0.342 nan 8.380 nan 0.000 0.424 230 I N 0.968 121.484 120.570 -0.091 0.000 2.252 230 I HA -0.197 3.973 4.170 0.000 0.000 0.245 230 I C 2.322 178.375 176.117 -0.107 0.000 1.102 230 I CA 0.918 62.125 61.300 -0.155 0.000 1.385 230 I CB -0.331 37.470 38.000 -0.332 0.000 1.064 230 I HN 0.047 nan 8.210 nan 0.000 0.414 231 A N 0.918 123.734 122.820 -0.007 0.000 1.908 231 A HA -0.189 4.131 4.320 0.000 0.000 0.218 231 A C 2.560 180.177 177.584 0.055 0.000 1.181 231 A CA 1.971 54.085 52.037 0.128 0.000 0.627 231 A CB -0.892 18.354 19.000 0.410 0.000 0.818 231 A HN 0.431 nan 8.150 nan 0.000 0.445 232 A N -0.945 121.900 122.820 0.042 0.000 1.933 232 A HA -0.114 4.206 4.320 0.000 0.000 0.218 232 A C 2.477 180.019 177.584 -0.069 0.000 1.175 232 A CA 2.194 54.233 52.037 0.003 0.000 0.628 232 A CB -0.950 18.043 19.000 -0.013 0.000 0.814 232 A HN 0.551 nan 8.150 nan 0.000 0.444 233 S N -0.743 114.905 115.700 -0.088 0.000 2.368 233 S HA -0.123 4.347 4.470 0.000 0.000 0.225 233 S C 1.914 176.411 174.600 -0.171 0.000 1.030 233 S CA 1.632 59.765 58.200 -0.112 0.000 0.999 233 S CB -0.446 62.694 63.200 -0.099 0.000 0.844 233 S HN 0.307 nan 8.310 nan 0.000 0.459 234 V N 2.074 121.854 119.914 -0.224 0.000 2.307 234 V HA -0.097 4.023 4.120 0.000 0.000 0.245 234 V C 2.852 178.740 176.094 -0.344 0.000 1.045 234 V CA 1.703 63.791 62.300 -0.352 0.000 1.024 234 V CB -1.377 30.140 31.823 -0.510 0.000 0.651 234 V HN 0.593 nan 8.190 nan 0.000 0.449 235 A N -0.062 122.586 122.820 -0.288 0.000 1.908 235 A HA -0.256 4.064 4.320 0.000 0.000 0.218 235 A C 2.378 179.904 177.584 -0.098 0.000 1.181 235 A CA 1.959 53.884 52.037 -0.188 0.000 0.627 235 A CB -0.546 18.144 19.000 -0.518 0.000 0.818 235 A HN 0.498 nan 8.150 nan 0.000 0.445 236 R N -0.751 119.680 120.500 -0.114 0.000 2.096 236 R HA -0.085 4.255 4.340 0.000 0.000 0.235 236 R C 2.403 178.626 176.300 -0.127 0.000 1.127 236 R CA 1.107 57.158 56.100 -0.083 0.000 0.968 236 R CB -0.421 29.835 30.300 -0.074 0.000 0.861 236 R HN 0.533 nan 8.270 nan 0.000 0.440 237 A N -0.068 122.604 122.820 -0.248 0.000 2.015 237 A HA -0.139 4.181 4.320 0.000 0.000 0.219 237 A C 1.074 178.373 177.584 -0.475 0.000 1.163 237 A CA 1.119 52.914 52.037 -0.403 0.000 0.646 237 A CB -0.210 18.424 19.000 -0.609 0.000 0.806 237 A HN 0.326 nan 8.150 nan 0.000 0.448 238 Y N -1.236 118.978 120.300 -0.143 0.000 2.467 238 Y HA 0.389 4.939 4.550 0.000 0.000 0.250 238 Y C 1.684 177.558 175.900 -0.043 0.000 1.155 238 Y CA -0.331 57.645 58.100 -0.208 0.000 1.249 238 Y CB -0.027 38.169 38.460 -0.441 0.000 1.146 238 Y HN 0.386 nan 8.280 nan 0.000 0.524 239 G N 0.729 109.593 108.800 0.108 0.000 2.198 239 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 239 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 239 G C 0.369 175.356 174.900 0.145 0.000 1.025 239 G CA 0.120 45.296 45.100 0.126 0.000 0.769 239 G HN 0.628 nan 8.290 nan 0.000 0.507 240 A N -0.307 122.592 122.820 0.133 0.000 2.351 240 A HA 0.816 5.136 4.320 0.000 0.000 0.257 240 A C 0.806 178.503 177.584 0.187 0.000 1.087 240 A CA 0.812 52.935 52.037 0.142 0.000 0.798 240 A CB 0.836 19.890 19.000 0.089 0.000 1.033 240 A HN 2.002 nan 8.150 nan 0.000 0.488 241 S N 0.975 116.829 115.700 0.258 0.000 2.503 241 S HA 0.432 4.902 4.470 0.000 0.000 0.301 241 S C -0.750 174.085 174.600 0.391 0.000 1.087 241 S CA -0.705 57.660 58.200 0.275 0.000 1.042 241 S CB 1.448 64.749 63.200 0.168 0.000 1.043 241 S HN 0.687 nan 8.310 nan 0.000 0.489 242 D N 1.817 122.428 120.400 0.351 0.000 2.371 242 D HA 0.158 4.798 4.640 0.000 0.000 0.256 242 D C 0.596 176.935 176.300 0.065 0.000 1.193 242 D CA 0.199 54.291 54.000 0.152 0.000 0.881 242 D CB 0.151 41.021 40.800 0.116 0.000 1.143 242 D HN 0.740 nan 8.370 nan 0.000 0.473 243 N N 2.019 120.719 118.700 0.000 0.000 2.461 243 N HA 0.089 4.829 4.740 0.000 0.000 0.188 243 N C 1.294 176.810 175.510 0.009 0.000 1.134 243 N CA 0.295 53.349 53.050 0.007 0.000 0.878 243 N CB 0.306 38.782 38.487 -0.018 0.000 0.972 243 N HN 0.641 nan 8.380 nan 0.000 0.456 244 G N 1.910 110.735 108.800 0.041 0.000 2.168 244 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 244 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 244 G C 0.283 175.209 174.900 0.043 0.000 0.977 244 G CA 0.880 46.023 45.100 0.071 0.000 0.659 244 G HN 0.612 nan 8.290 nan 0.000 0.533 245 D N -1.299 119.074 120.400 -0.045 0.000 2.501 245 D HA 0.437 5.077 4.640 0.000 0.000 0.224 245 D C 1.559 177.670 176.300 -0.315 0.000 1.202 245 D CA 0.353 54.281 54.000 -0.120 0.000 0.829 245 D CB -0.312 40.434 40.800 -0.090 0.000 1.023 245 D HN 1.464 nan 8.370 nan 0.000 0.499 246 G N 0.070 108.461 108.800 -0.682 0.000 2.176 246 G HA2 -0.216 3.744 3.960 0.000 0.000 0.232 246 G HA3 -0.216 3.744 3.960 0.000 0.000 0.232 246 G C 0.398 174.700 174.900 -0.997 0.000 0.986 246 G CA 0.338 44.622 45.100 -1.360 0.000 0.643 246 G HN 0.878 nan 8.290 nan 0.000 0.522 247 T N -1.977 112.221 114.554 -0.593 0.000 2.930 247 T HA 0.782 5.132 4.350 0.000 0.000 0.290 247 T C -0.613 173.863 174.700 -0.375 0.000 1.052 247 T CA -0.906 60.978 62.100 -0.361 0.000 1.017 247 T CB 2.571 71.342 68.868 -0.162 0.000 1.137 247 T HN 0.458 nan 8.240 nan 0.000 0.511 248 Y N -0.631 119.644 120.300 -0.042 0.000 2.524 248 Y HA 0.592 5.142 4.550 0.000 0.000 0.344 248 Y C 0.597 176.472 175.900 -0.042 0.000 1.012 248 Y CA -0.979 57.113 58.100 -0.013 0.000 1.068 248 Y CB 2.524 40.952 38.460 -0.054 0.000 1.249 248 Y HN 0.677 nan 8.280 nan 0.000 0.468 249 T N 3.789 118.460 114.554 0.196 0.000 2.767 249 T HA 0.582 4.932 4.350 0.000 0.000 0.284 249 T C -0.918 173.861 174.700 0.133 0.000 0.973 249 T CA -0.378 61.798 62.100 0.126 0.000 0.996 249 T CB 0.431 69.365 68.868 0.110 0.000 0.927 249 T HN 0.484 nan 8.240 nan 0.000 0.456 250 I N 1.497 122.131 120.570 0.106 0.000 3.042 250 I HA 0.537 4.707 4.170 0.000 0.000 0.310 250 I C 0.170 176.400 176.117 0.188 0.000 1.117 250 I CA -0.825 60.560 61.300 0.142 0.000 1.003 250 I CB 2.158 40.196 38.000 0.063 0.000 1.228 250 I HN 0.571 nan 8.210 nan 0.000 0.443 251 S N 2.965 118.843 115.700 0.297 0.000 2.549 251 S HA 0.010 4.480 4.470 0.000 0.000 0.286 251 S C 0.984 175.683 174.600 0.165 0.000 1.314 251 S CA -0.386 57.946 58.200 0.219 0.000 1.062 251 S CB 0.479 63.814 63.200 0.226 0.000 0.865 251 S HN 0.751 nan 8.310 nan 0.000 0.498 252 c N 3.043 121.686 118.600 0.072 0.000 2.456 252 c HA 0.083 4.653 4.570 0.000 0.000 0.279 252 c C 1.053 175.137 174.090 -0.009 0.000 1.427 252 c CA 0.059 56.411 56.329 0.040 0.000 1.778 252 c CB -1.375 41.144 42.510 0.015 0.000 1.842 252 c HN 0.899 nan 8.230 nan 0.000 0.531 253 D N 0.785 121.142 120.400 -0.072 0.000 2.441 253 D HA 0.108 4.748 4.640 0.000 0.000 0.221 253 D C 1.190 177.254 176.300 -0.393 0.000 1.156 253 D CA 0.197 54.098 54.000 -0.166 0.000 0.896 253 D CB 0.764 41.476 40.800 -0.146 0.000 1.028 253 D HN 0.414 nan 8.370 nan 0.000 0.509 254 T N -0.616 113.768 114.554 -0.284 0.000 3.107 254 T HA -0.045 4.305 4.350 0.000 0.000 0.249 254 T C 1.771 176.315 174.700 -0.261 0.000 1.096 254 T CA 0.407 62.294 62.100 -0.355 0.000 1.012 254 T CB -0.197 68.717 68.868 0.078 0.000 0.977 254 T HN 0.222 nan 8.240 nan 0.000 0.527 255 S N 1.773 117.343 115.700 -0.217 0.000 2.419 255 S HA 0.042 4.512 4.470 0.000 0.000 0.235 255 S C 2.168 176.701 174.600 -0.112 0.000 1.019 255 S CA 0.657 58.787 58.200 -0.116 0.000 0.982 255 S CB -0.666 62.480 63.200 -0.091 0.000 0.789 255 S HN 0.696 nan 8.310 nan 0.000 0.490 256 A N 0.120 122.805 122.820 -0.225 0.000 2.238 256 A HA 0.466 4.787 4.320 0.000 0.000 0.210 256 A C 0.485 178.103 177.584 0.055 0.000 1.179 256 A CA -0.533 51.437 52.037 -0.112 0.000 0.827 256 A CB -0.353 18.557 19.000 -0.150 0.000 0.856 256 A HN 0.532 nan 8.150 nan 0.000 0.488 257 F N 0.818 120.833 119.950 0.108 0.000 2.389 257 F HA 0.324 4.851 4.527 -0.000 0.000 0.337 257 F C 0.765 176.669 175.800 0.174 0.000 1.112 257 F CA -0.653 57.460 58.000 0.189 0.000 1.192 257 F CB 0.953 40.051 39.000 0.164 0.000 1.185 257 F HN -0.075 nan 8.300 nan 0.000 0.552 258 K N 2.882 123.553 120.400 0.452 0.000 2.098 258 K HA 0.342 4.662 4.320 0.000 0.000 0.261 258 K C -2.440 174.342 176.600 0.303 0.000 0.987 258 K CA -1.749 54.701 56.287 0.272 0.000 0.916 258 K CB 0.703 33.305 32.500 0.171 0.000 1.039 258 K HN 0.197 nan 8.250 nan 0.000 0.455 259 P HA -0.019 nan 4.420 nan 0.000 0.272 259 P C -0.980 176.428 177.300 0.179 0.000 1.223 259 P CA -0.467 62.727 63.100 0.158 0.000 0.784 259 P CB 0.415 32.172 31.700 0.095 0.000 0.923 260 L N 3.558 124.873 121.223 0.152 0.000 2.261 260 L HA 0.267 4.607 4.340 0.000 0.000 0.289 260 L C -0.889 176.037 176.870 0.093 0.000 1.059 260 L CA -0.222 54.705 54.840 0.144 0.000 0.816 260 L CB 0.205 42.330 42.059 0.110 0.000 1.191 260 L HN 0.019 nan 8.230 nan 0.000 0.431 261 V N 5.997 126.008 119.914 0.162 0.000 2.427 261 V HA 0.434 4.554 4.120 0.000 0.000 0.286 261 V C -0.231 176.114 176.094 0.419 0.000 1.034 261 V CA -0.502 61.916 62.300 0.197 0.000 0.893 261 V CB 1.165 33.066 31.823 0.130 0.000 0.982 261 V HN 0.444 nan 8.190 nan 0.000 0.452 262 F N 2.261 122.345 119.950 0.223 0.000 2.421 262 F HA 0.510 5.037 4.527 -0.000 0.000 0.337 262 F C 0.622 176.536 175.800 0.189 0.000 1.105 262 F CA -1.113 57.020 58.000 0.220 0.000 1.049 262 F CB 1.914 41.077 39.000 0.271 0.000 1.139 262 F HN 0.435 nan 8.300 nan 0.000 0.479 263 S N 4.998 120.854 115.700 0.261 0.000 2.422 263 S HA 0.743 5.213 4.470 0.000 0.000 0.308 263 S C -0.714 173.974 174.600 0.148 0.000 1.097 263 S CA -0.414 57.880 58.200 0.156 0.000 1.099 263 S CB -0.265 62.980 63.200 0.075 0.000 0.976 263 S HN 0.441 nan 8.310 nan 0.000 0.471 264 I N 4.603 125.328 120.570 0.259 0.000 2.447 264 I HA 0.357 4.527 4.170 0.000 0.000 0.287 264 I C 0.197 176.428 176.117 0.191 0.000 1.023 264 I CA -0.807 60.612 61.300 0.200 0.000 1.083 264 I CB 1.621 39.753 38.000 0.221 0.000 1.245 264 I HN 0.702 nan 8.210 nan 0.000 0.434 265 N N 4.723 123.467 118.700 0.072 0.000 2.716 265 N HA -0.215 4.525 4.740 0.000 0.000 0.250 265 N C 0.851 176.399 175.510 0.064 0.000 1.033 265 N CA 1.479 54.561 53.050 0.053 0.000 0.727 265 N CB -0.600 37.914 38.487 0.045 0.000 0.950 265 N HN 1.157 nan 8.380 nan 0.000 0.541 266 G N -3.239 105.592 108.800 0.051 0.000 2.176 266 G HA2 0.023 3.983 3.960 0.000 0.000 0.253 266 G HA3 0.023 3.983 3.960 0.000 0.000 0.253 266 G C 0.189 175.089 174.900 0.001 0.000 0.979 266 G CA 0.693 45.807 45.100 0.025 0.000 0.641 266 G HN 1.272 nan 8.290 nan 0.000 0.530 267 A N -0.633 122.191 122.820 0.007 0.000 2.430 267 A HA 0.907 5.227 4.320 0.000 0.000 0.300 267 A C 0.105 177.480 177.584 -0.348 0.000 1.124 267 A CA 0.354 52.279 52.037 -0.187 0.000 0.766 267 A CB 1.504 20.373 19.000 -0.219 0.000 1.328 267 A HN 0.948 nan 8.150 nan 0.000 0.424 268 S N 0.069 115.450 115.700 -0.531 0.000 2.462 268 S HA 0.723 5.193 4.470 0.000 0.000 0.294 268 S C -1.228 172.903 174.600 -0.782 0.000 1.144 268 S CA 0.020 57.972 58.200 -0.414 0.000 1.088 268 S CB 0.019 63.100 63.200 -0.198 0.000 1.009 268 S HN 0.398 nan 8.310 nan 0.000 0.484 269 F N 1.994 122.027 119.950 0.139 0.000 2.556 269 F HA 0.488 5.015 4.527 0.000 0.000 0.314 269 F C 0.222 176.074 175.800 0.086 0.000 1.106 269 F CA -0.896 57.174 58.000 0.116 0.000 0.911 269 F CB 1.764 40.923 39.000 0.265 0.000 1.190 269 F HN 0.506 nan 8.300 nan 0.000 0.448 270 Q N 0.504 120.364 119.800 0.100 0.000 2.528 270 Q HA 0.839 5.179 4.340 0.000 0.000 0.289 270 Q C -1.979 173.965 176.000 -0.093 0.000 1.091 270 Q CA -1.207 54.604 55.803 0.013 0.000 0.797 270 Q CB 2.609 31.361 28.738 0.022 0.000 1.466 270 Q HN 0.402 nan 8.270 nan 0.000 0.436 271 V N 2.598 122.469 119.914 -0.073 0.000 2.311 271 V HA 0.273 4.393 4.120 0.000 0.000 0.275 271 V C -0.001 176.092 176.094 -0.001 0.000 1.022 271 V CA -0.429 61.840 62.300 -0.052 0.000 0.830 271 V CB 0.794 32.598 31.823 -0.032 0.000 1.012 271 V HN 0.864 nan 8.190 nan 0.000 0.452 272 S N 5.774 121.477 115.700 0.004 0.000 2.579 272 S HA 0.252 4.722 4.470 0.000 0.000 0.275 272 S C -1.519 173.115 174.600 0.056 0.000 1.345 272 S CA -0.772 57.448 58.200 0.033 0.000 1.031 272 S CB 0.957 64.173 63.200 0.026 0.000 0.892 272 S HN 0.483 nan 8.310 nan 0.000 0.529 273 P HA -0.222 nan 4.420 nan 0.000 0.216 273 P C 1.305 178.675 177.300 0.116 0.000 1.157 273 P CA 1.829 65.006 63.100 0.129 0.000 0.880 273 P CB -0.198 31.593 31.700 0.152 0.000 0.791 274 D N -0.995 119.454 120.400 0.081 0.000 2.182 274 D HA -0.120 4.520 4.640 0.000 0.000 0.201 274 D C 1.295 177.640 176.300 0.075 0.000 0.986 274 D CA 1.261 55.303 54.000 0.069 0.000 0.847 274 D CB -0.892 39.938 40.800 0.049 0.000 0.942 274 D HN 0.138 nan 8.370 nan 0.000 0.467 275 S N 0.185 115.928 115.700 0.070 0.000 2.561 275 S HA 0.091 4.561 4.470 0.000 0.000 0.225 275 S C 2.059 176.715 174.600 0.093 0.000 0.977 275 S CA -0.097 58.152 58.200 0.081 0.000 0.926 275 S CB -0.121 63.116 63.200 0.062 0.000 0.769 275 S HN 0.288 nan 8.310 nan 0.000 0.533 276 L N 0.910 122.177 121.223 0.072 0.000 2.291 276 L HA 0.061 4.401 4.340 0.000 0.000 0.214 276 L C 0.226 177.124 176.870 0.047 0.000 1.120 276 L CA 0.517 55.380 54.840 0.039 0.000 0.799 276 L CB -0.120 41.870 42.059 -0.115 0.000 0.925 276 L HN 0.126 nan 8.230 nan 0.000 0.446 277 V N -0.205 119.763 119.914 0.090 0.000 2.370 277 V HA 0.057 4.177 4.120 0.000 0.000 0.283 277 V C 0.594 176.770 176.094 0.137 0.000 1.023 277 V CA -0.397 61.959 62.300 0.093 0.000 0.857 277 V CB 1.554 33.428 31.823 0.084 0.000 0.985 277 V HN 0.085 nan 8.190 nan 0.000 0.443 278 F N 4.174 124.118 119.950 -0.010 0.000 2.164 278 F HA 0.342 4.869 4.527 0.000 0.000 0.287 278 F C 0.864 176.663 175.800 -0.002 0.000 1.086 278 F CA 0.891 58.889 58.000 -0.004 0.000 1.249 278 F CB 0.330 39.321 39.000 -0.016 0.000 1.059 278 F HN 0.517 nan 8.300 nan 0.000 0.490 279 E N -0.195 119.763 120.200 -0.404 0.000 2.390 279 E HA 0.228 4.578 4.350 0.000 0.000 0.277 279 E C -1.660 174.838 176.600 -0.170 0.000 0.939 279 E CA -0.756 55.349 56.400 -0.491 0.000 0.769 279 E CB 2.077 31.263 29.700 -0.858 0.000 1.251 279 E HN 0.215 nan 8.360 nan 0.000 0.450 280 E N 2.874 123.009 120.200 -0.107 0.000 2.199 280 E HA 0.367 4.717 4.350 0.000 0.000 0.265 280 E C -1.840 174.808 176.600 0.079 0.000 0.882 280 E CA -0.595 55.799 56.400 -0.010 0.000 0.759 280 E CB 0.959 30.645 29.700 -0.024 0.000 1.148 280 E HN 0.284 nan 8.360 nan 0.000 0.412 281 F N 4.316 124.223 119.950 -0.072 0.000 2.539 281 F HA 0.237 4.764 4.527 -0.000 0.000 0.328 281 F C -0.421 175.357 175.800 -0.036 0.000 1.148 281 F CA -0.528 57.437 58.000 -0.059 0.000 0.940 281 F CB 1.205 40.172 39.000 -0.055 0.000 1.194 281 F HN 0.649 nan 8.300 nan 0.000 0.438 282 Q N 4.450 123.890 119.800 -0.600 0.000 2.423 282 Q HA -0.220 4.120 4.340 0.000 0.000 0.332 282 Q C 1.137 177.001 176.000 -0.227 0.000 1.355 282 Q CA 1.071 56.574 55.803 -0.500 0.000 0.947 282 Q CB -1.526 26.780 28.738 -0.719 0.000 1.189 282 Q HN 1.385 nan 8.270 nan 0.000 0.418 283 G N -0.828 107.890 108.800 -0.136 0.000 2.155 283 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 283 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 283 G C -0.082 174.803 174.900 -0.025 0.000 0.983 283 G CA 0.472 45.532 45.100 -0.067 0.000 0.676 283 G HN 0.349 nan 8.290 nan 0.000 0.528 284 Q N -0.575 119.223 119.800 -0.003 0.000 2.316 284 Q HA 0.553 4.893 4.340 0.000 0.000 0.264 284 Q C -0.368 175.666 176.000 0.056 0.000 0.987 284 Q CA -0.304 55.522 55.803 0.039 0.000 0.852 284 Q CB 1.926 30.700 28.738 0.061 0.000 1.287 284 Q HN 0.306 nan 8.270 nan 0.000 0.448 285 c N 3.282 121.916 118.600 0.057 0.000 2.355 285 c HA 0.561 5.131 4.570 0.000 0.000 0.332 285 c C 0.150 174.278 174.090 0.064 0.000 1.255 285 c CA -0.750 55.611 56.329 0.053 0.000 1.792 285 c CB 0.445 42.989 42.510 0.056 0.000 2.300 285 c HN 0.607 nan 8.230 nan 0.000 0.515 286 I N 3.270 123.878 120.570 0.063 0.000 2.353 286 I HA 0.371 4.541 4.170 0.000 0.000 0.293 286 I C 0.907 177.068 176.117 0.073 0.000 0.992 286 I CA -0.100 61.253 61.300 0.088 0.000 1.268 286 I CB 0.661 38.757 38.000 0.159 0.000 1.387 286 I HN 0.810 nan 8.210 nan 0.000 0.478 287 A N 4.414 127.206 122.820 -0.048 0.000 2.346 287 A HA 0.487 4.807 4.320 0.000 0.000 0.252 287 A C 1.315 178.807 177.584 -0.154 0.000 1.089 287 A CA 0.202 52.093 52.037 -0.243 0.000 0.797 287 A CB 0.064 18.593 19.000 -0.784 0.000 1.047 287 A HN 0.932 nan 8.150 nan 0.000 0.494 288 G N -0.564 108.169 108.800 -0.112 0.000 2.744 288 G HA2 0.312 4.272 3.960 0.000 0.000 0.211 288 G HA3 0.312 4.272 3.960 0.000 0.000 0.211 288 G C 0.166 175.113 174.900 0.078 0.000 1.143 288 G CA 0.616 45.741 45.100 0.043 0.000 0.788 288 G HN 0.746 nan 8.290 nan 0.000 0.534 289 F N -1.260 118.746 119.950 0.094 0.000 2.546 289 F HA 0.859 5.386 4.527 0.000 0.000 0.320 289 F C 0.244 176.180 175.800 0.227 0.000 1.076 289 F CA -1.552 56.526 58.000 0.131 0.000 0.928 289 F CB 1.559 40.634 39.000 0.126 0.000 1.189 289 F HN 0.057 nan 8.300 nan 0.000 0.465 290 G N 0.826 109.836 108.800 0.350 0.000 2.921 290 G HA2 0.625 4.585 3.960 0.000 0.000 0.291 290 G HA3 0.625 4.585 3.960 0.000 0.000 0.291 290 G C -2.304 172.798 174.900 0.337 0.000 1.370 290 G CA -0.976 44.257 45.100 0.222 0.000 0.847 290 G HN 0.954 nan 8.290 nan 0.000 0.532 291 Y N -2.125 118.265 120.300 0.151 0.000 2.576 291 Y HA 0.863 5.413 4.550 0.000 0.000 0.346 291 Y C 0.114 176.063 175.900 0.081 0.000 1.018 291 Y CA -1.235 56.945 58.100 0.133 0.000 1.050 291 Y CB 1.822 40.352 38.460 0.117 0.000 1.280 291 Y HN 0.924 nan 8.280 nan 0.000 0.474 292 G N 0.306 109.260 108.800 0.256 0.000 2.690 292 G HA2 0.258 4.218 3.960 0.000 0.000 0.291 292 G HA3 0.258 4.218 3.960 0.000 0.000 0.291 292 G C -1.545 173.267 174.900 -0.147 0.000 1.403 292 G CA -1.409 43.695 45.100 0.007 0.000 0.864 292 G HN 0.801 nan 8.290 nan 0.000 0.480 293 N N 0.389 118.745 118.700 -0.573 0.000 2.484 293 N HA 0.162 4.902 4.740 0.000 0.000 0.245 293 N C -0.275 174.936 175.510 -0.498 0.000 1.184 293 N CA -0.316 52.480 53.050 -0.425 0.000 0.884 293 N CB 0.148 38.424 38.487 -0.351 0.000 1.182 293 N HN 0.379 nan 8.380 nan 0.000 0.493 294 W N -1.610 119.590 121.300 -0.167 0.000 2.576 294 W HA 0.381 5.041 4.660 0.000 0.000 0.360 294 W C 1.102 177.491 176.519 -0.217 0.000 1.109 294 W CA -1.072 56.100 57.345 -0.288 0.000 1.237 294 W CB 1.138 30.092 29.460 -0.843 0.000 1.369 294 W HN 0.013 nan 8.180 nan 0.000 0.609 295 G N 0.540 109.447 108.800 0.179 0.000 2.880 295 G HA2 0.083 4.043 3.960 0.000 0.000 0.209 295 G HA3 0.083 4.043 3.960 0.000 0.000 0.209 295 G C -0.267 174.783 174.900 0.249 0.000 1.157 295 G CA 0.154 45.371 45.100 0.195 0.000 0.779 295 G HN 0.303 nan 8.290 nan 0.000 0.539 296 F N -1.134 118.949 119.950 0.220 0.000 2.579 296 F HA 0.869 5.396 4.527 -0.000 0.000 0.324 296 F C -0.007 175.858 175.800 0.109 0.000 1.058 296 F CA -2.421 55.668 58.000 0.148 0.000 0.944 296 F CB 1.190 40.239 39.000 0.082 0.000 1.245 296 F HN 0.027 nan 8.300 nan 0.000 0.477 297 A N 2.094 125.064 122.820 0.251 0.000 2.302 297 A HA 0.723 5.043 4.320 0.000 0.000 0.285 297 A C -0.722 176.908 177.584 0.077 0.000 1.105 297 A CA -0.714 51.394 52.037 0.119 0.000 0.816 297 A CB 0.322 19.489 19.000 0.279 0.000 1.067 297 A HN 0.757 nan 8.150 nan 0.000 0.489 298 I N 1.977 122.518 120.570 -0.047 0.000 2.330 298 I HA 0.229 4.399 4.170 0.000 0.000 0.286 298 I C -0.573 175.555 176.117 0.019 0.000 1.025 298 I CA 0.203 61.447 61.300 -0.093 0.000 1.197 298 I CB 1.045 38.888 38.000 -0.263 0.000 1.358 298 I HN 0.440 nan 8.210 nan 0.000 0.467 299 I N 6.505 127.102 120.570 0.044 0.000 2.243 299 I HA 0.248 4.418 4.170 0.000 0.000 0.297 299 I C 1.164 177.344 176.117 0.105 0.000 1.161 299 I CA -0.025 61.318 61.300 0.071 0.000 1.298 299 I CB -0.003 37.974 38.000 -0.038 0.000 1.475 299 I HN 0.654 nan 8.210 nan 0.000 0.561 300 G N 3.109 111.980 108.800 0.118 0.000 2.510 300 G HA2 0.083 4.043 3.960 0.000 0.000 0.280 300 G HA3 0.083 4.043 3.960 0.000 0.000 0.280 300 G C 0.589 175.583 174.900 0.156 0.000 1.386 300 G CA -0.255 44.915 45.100 0.117 0.000 1.047 300 G HN 0.478 nan 8.290 nan 0.000 0.527 301 D N -0.491 119.989 120.400 0.134 0.000 2.190 301 D HA -0.123 4.517 4.640 0.000 0.000 0.200 301 D C 2.566 178.946 176.300 0.134 0.000 0.992 301 D CA 1.680 55.769 54.000 0.149 0.000 0.854 301 D CB -0.517 40.435 40.800 0.254 0.000 0.936 301 D HN 0.296 nan 8.370 nan 0.000 0.462 302 T N 0.250 114.883 114.554 0.131 0.000 2.699 302 T HA -0.199 4.151 4.350 0.000 0.000 0.268 302 T C 1.651 176.427 174.700 0.126 0.000 1.036 302 T CA 1.046 63.223 62.100 0.128 0.000 1.147 302 T CB -0.366 68.583 68.868 0.135 0.000 0.862 302 T HN 0.212 nan 8.240 nan 0.000 0.446 303 F N 0.931 120.887 119.950 0.010 0.000 2.179 303 F HA 0.210 4.737 4.527 -0.000 0.000 0.292 303 F C 1.851 177.631 175.800 -0.034 0.000 1.089 303 F CA 0.708 58.689 58.000 -0.032 0.000 1.295 303 F CB -0.243 38.744 39.000 -0.023 0.000 1.041 303 F HN -0.004 nan 8.300 nan 0.000 0.487 304 L N 1.297 122.591 121.223 0.117 0.000 2.191 304 L HA -0.209 4.131 4.340 0.000 0.000 0.212 304 L C 2.338 179.099 176.870 -0.182 0.000 1.103 304 L CA 1.567 56.376 54.840 -0.053 0.000 0.769 304 L CB -0.881 41.195 42.059 0.029 0.000 0.908 304 L HN 0.213 nan 8.230 nan 0.000 0.438 305 K N -0.858 119.462 120.400 -0.134 0.000 2.555 305 K HA -0.063 4.257 4.320 0.000 0.000 0.193 305 K C 0.958 177.491 176.600 -0.112 0.000 1.032 305 K CA 0.864 57.064 56.287 -0.145 0.000 1.004 305 K CB -0.109 32.371 32.500 -0.033 0.000 0.804 305 K HN 0.355 nan 8.250 nan 0.000 0.496 306 N N 0.543 119.137 118.700 -0.177 0.000 2.250 306 N HA 0.071 4.811 4.740 0.000 0.000 0.190 306 N C -0.616 174.777 175.510 -0.196 0.000 1.116 306 N CA 0.067 53.016 53.050 -0.169 0.000 0.881 306 N CB 0.494 38.845 38.487 -0.227 0.000 1.006 306 N HN 0.236 nan 8.380 nan 0.000 0.491 307 N N 0.331 118.860 118.700 -0.285 0.000 2.430 307 N HA 0.072 4.812 4.740 0.000 0.000 0.290 307 N C -1.523 173.911 175.510 -0.127 0.000 1.063 307 N CA -0.388 52.521 53.050 -0.234 0.000 0.883 307 N CB 1.937 40.102 38.487 -0.536 0.000 1.465 307 N HN 0.065 nan 8.380 nan 0.000 0.493 308 Y N 1.891 122.114 120.300 -0.128 0.000 2.425 308 Y HA 0.243 4.793 4.550 0.000 0.000 0.331 308 Y C -0.317 175.398 175.900 -0.309 0.000 1.157 308 Y CA 0.244 58.267 58.100 -0.128 0.000 1.372 308 Y CB 0.681 39.137 38.460 -0.007 0.000 1.253 308 Y HN 0.190 nan 8.280 nan 0.000 0.536 309 V N 6.530 126.027 119.914 -0.695 0.000 2.638 309 V HA 0.345 4.465 4.120 0.000 0.000 0.306 309 V C -1.017 174.596 176.094 -0.802 0.000 1.052 309 V CA -1.086 60.778 62.300 -0.727 0.000 0.885 309 V CB 1.729 33.037 31.823 -0.859 0.000 0.999 309 V HN 0.526 nan 8.190 nan 0.000 0.424 310 V N 4.920 124.422 119.914 -0.686 0.000 2.350 310 V HA 0.458 4.578 4.120 0.000 0.000 0.276 310 V C -0.568 175.123 176.094 -0.672 0.000 1.028 310 V CA -0.335 61.647 62.300 -0.531 0.000 0.860 310 V CB 0.973 32.529 31.823 -0.445 0.000 0.990 310 V HN 0.649 nan 8.190 nan 0.000 0.453 311 F N 3.880 123.328 119.950 -0.838 0.000 2.411 311 F HA 0.432 4.959 4.527 0.000 0.000 0.355 311 F C 0.656 176.127 175.800 -0.548 0.000 1.117 311 F CA -0.211 57.147 58.000 -1.070 0.000 1.139 311 F CB 1.004 38.691 39.000 -2.188 0.000 1.120 311 F HN 0.434 nan 8.300 nan 0.000 0.493 312 N N 3.591 122.340 118.700 0.082 0.000 2.518 312 N HA 0.085 4.825 4.740 0.000 0.000 0.254 312 N C 0.394 176.210 175.510 0.510 0.000 0.979 312 N CA -0.221 52.971 53.050 0.237 0.000 0.930 312 N CB 1.321 39.890 38.487 0.137 0.000 1.152 312 N HN 0.802 nan 8.380 nan 0.000 0.505 313 Q N 2.523 122.632 119.800 0.515 0.000 2.230 313 Q HA 0.027 4.367 4.340 0.000 0.000 0.202 313 Q C 1.362 177.549 176.000 0.312 0.000 0.963 313 Q CA 1.534 57.598 55.803 0.434 0.000 0.866 313 Q CB 0.004 28.936 28.738 0.324 0.000 0.931 313 Q HN 0.795 nan 8.270 nan 0.000 0.452 314 G N 0.041 108.985 108.800 0.240 0.000 2.402 314 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 314 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 314 G C 1.352 176.331 174.900 0.131 0.000 1.162 314 G CA 0.962 46.161 45.100 0.165 0.000 0.777 314 G HN 0.262 nan 8.290 nan 0.000 0.539 315 V N 1.880 121.875 119.914 0.135 0.000 2.229 315 V HA 0.014 4.134 4.120 0.000 0.000 0.243 315 V C -0.483 175.645 176.094 0.056 0.000 1.042 315 V CA 1.451 63.804 62.300 0.088 0.000 1.000 315 V CB -1.469 30.404 31.823 0.084 0.000 0.637 315 V HN 0.397 nan 8.190 nan 0.000 0.446 316 P HA 0.473 nan 4.420 nan 0.000 0.285 316 P C -0.924 176.473 177.300 0.162 0.000 1.269 316 P CA -0.195 63.002 63.100 0.163 0.000 0.844 316 P CB 1.733 33.515 31.700 0.136 0.000 1.094 317 E N -0.644 119.704 120.200 0.247 0.000 2.439 317 E HA 0.552 4.902 4.350 0.000 0.000 0.279 317 E C -1.430 175.243 176.600 0.123 0.000 1.077 317 E CA -1.099 55.390 56.400 0.148 0.000 0.849 317 E CB 1.446 31.181 29.700 0.058 0.000 1.408 317 E HN 0.234 nan 8.360 nan 0.000 0.457 318 V N -2.159 117.729 119.914 -0.043 0.000 3.040 318 V HA 0.650 4.770 4.120 0.000 0.000 0.312 318 V C -1.165 174.762 176.094 -0.278 0.000 1.115 318 V CA -0.849 61.289 62.300 -0.270 0.000 0.998 318 V CB 1.699 33.231 31.823 -0.486 0.000 1.042 318 V HN 0.769 nan 8.190 nan 0.000 0.433 319 Q N 2.140 121.710 119.800 -0.384 0.000 2.321 319 Q HA 0.775 5.115 4.340 0.000 0.000 0.270 319 Q C -1.345 174.393 176.000 -0.437 0.000 1.032 319 Q CA -0.454 55.138 55.803 -0.351 0.000 0.784 319 Q CB 2.719 31.240 28.738 -0.362 0.000 1.264 319 Q HN 0.795 nan 8.270 nan 0.000 0.448 320 I N 1.021 121.364 120.570 -0.379 0.000 2.689 320 I HA 0.901 5.071 4.170 0.000 0.000 0.299 320 I C -0.766 175.231 176.117 -0.200 0.000 1.059 320 I CA -1.008 60.044 61.300 -0.412 0.000 1.055 320 I CB 2.173 39.761 38.000 -0.687 0.000 1.243 320 I HN 0.629 nan 8.210 nan 0.000 0.425 321 A N 5.093 127.829 122.820 -0.139 0.000 2.594 321 A HA 0.840 5.160 4.320 0.000 0.000 0.295 321 A C -2.991 174.681 177.584 0.147 0.000 1.071 321 A CA -1.567 50.505 52.037 0.057 0.000 0.685 321 A CB 1.686 20.545 19.000 -0.236 0.000 1.285 321 A HN 0.366 nan 8.150 nan 0.000 0.405 322 P HA 0.284 nan 4.420 nan 0.000 0.268 322 P C 0.209 177.598 177.300 0.148 0.000 1.205 322 P CA -0.046 63.139 63.100 0.141 0.000 0.771 322 P CB 0.435 32.189 31.700 0.090 0.000 0.858 323 V N 0.223 120.211 119.914 0.124 0.000 2.843 323 V HA 0.426 4.546 4.120 0.000 0.000 0.305 323 V C 0.467 176.622 176.094 0.102 0.000 1.065 323 V CA -0.942 61.458 62.300 0.167 0.000 1.116 323 V CB -0.348 31.599 31.823 0.207 0.000 0.968 323 V HN 0.623 nan 8.190 nan 0.000 0.487 324 A N 4.302 127.158 122.820 0.061 0.000 2.354 324 A HA 0.637 4.957 4.320 0.000 0.000 0.281 324 A C 0.270 177.860 177.584 0.009 0.000 1.174 324 A CA 0.049 52.082 52.037 -0.007 0.000 0.828 324 A CB -0.211 18.731 19.000 -0.096 0.000 1.099 324 A HN 1.277 nan 8.150 nan 0.000 0.516 325 E N 0.000 120.209 120.200 0.015 0.000 2.725 325 E HA 0.000 4.350 4.350 0.000 0.000 0.291 325 E CA 0.000 56.417 56.400 0.028 0.000 0.976 325 E CB 0.000 29.736 29.700 0.060 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440