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 1a7l_1_A DATA FIRST_RESID 4 DATA SEQUENCE EGKLVIWING DKGYNGLAEV GKKFEKDTGI KVTVEHPDKL EEKFPQVAAT DATA SEQUENCE GDGPDIIFWA HDRFGGYAQS GLLAEITPDK AFQDKLYPFT WDAVRYNGKL DATA SEQUENCE IAYPIAVEAL SLIYNKDLLP NPPKTWEEQD PRVRGLYFPA GGALMFNLQE DATA SEQUENCE PYFTWPLIAA DGGYAFKYEN GKYDIKDVGV DNAGAKAGLT FLVDLIKNKH DATA SEQUENCE MNADTDYSIA EAAFNKGETA MTINGPWAWS NIDTSKVNYG VTVLPTFKGQ DATA SEQUENCE PSKPFVGVLS AGINAASPNK ELAKEFLENY LLTDEGLEAV NKDKPLGAVA DATA SEQUENCE LKSYEEELAK DPRIAATMEN AQKGEIMPNI PQMSAFWYAV RTAVINAASG DATA SEQUENCE RQTVDEALKD GSXXXXXXXX XXXXXXSECC 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.583 176.600 -0.029 0.000 1.382 4 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 4 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 5 G N 2.789 111.575 108.800 -0.022 0.000 2.189 5 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.267 5 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.267 5 G C 0.050 174.945 174.900 -0.009 0.000 0.975 5 G CA 1.290 46.382 45.100 -0.014 0.000 0.644 5 G HN 0.835 nan 8.290 nan 0.000 0.537 6 K N -1.336 119.054 120.400 -0.017 0.000 2.283 6 K HA 0.893 5.212 4.320 -0.002 0.000 0.257 6 K C -0.867 175.707 176.600 -0.044 0.000 1.066 6 K CA -1.341 54.937 56.287 -0.015 0.000 0.891 6 K CB 1.344 33.831 32.500 -0.021 0.000 1.438 6 K HN 0.164 nan 8.250 nan 0.000 0.464 7 L N 1.587 122.766 121.223 -0.073 0.000 2.376 7 L HA 0.468 4.807 4.340 -0.002 0.000 0.275 7 L C -1.349 175.432 176.870 -0.148 0.000 0.987 7 L CA -1.209 53.540 54.840 -0.153 0.000 0.828 7 L CB 2.173 44.056 42.059 -0.294 0.000 1.249 7 L HN 0.391 nan 8.230 nan 0.000 0.409 8 V N 5.097 124.930 119.914 -0.134 0.000 2.384 8 V HA 0.489 4.608 4.120 -0.002 0.000 0.287 8 V C 0.065 176.100 176.094 -0.099 0.000 1.020 8 V CA -0.291 61.953 62.300 -0.094 0.000 0.850 8 V CB 1.948 33.716 31.823 -0.091 0.000 0.987 8 V HN 0.502 nan 8.190 nan 0.000 0.436 9 I N 3.720 124.299 120.570 0.015 0.000 2.493 9 I HA 0.480 4.649 4.170 -0.002 0.000 0.298 9 I C -1.096 175.256 176.117 0.392 0.000 0.998 9 I CA -0.501 60.883 61.300 0.139 0.000 1.137 9 I CB 2.195 40.294 38.000 0.166 0.000 1.310 9 I HN 0.492 nan 8.210 nan 0.000 0.445 10 W N 6.790 128.166 121.300 0.127 0.000 2.532 10 W HA 0.660 5.319 4.660 -0.002 0.000 0.321 10 W C -0.608 176.043 176.519 0.221 0.000 1.037 10 W CA -0.991 56.422 57.345 0.113 0.000 1.220 10 W CB 1.433 30.927 29.460 0.058 0.000 1.361 10 W HN 0.189 nan 8.180 nan 0.000 0.468 11 I N 3.650 124.407 120.570 0.312 0.000 2.686 11 I HA 0.327 4.495 4.170 -0.002 0.000 0.295 11 I C -0.066 176.139 176.117 0.148 0.000 1.114 11 I CA -0.788 60.633 61.300 0.201 0.000 1.038 11 I CB 1.545 39.508 38.000 -0.062 0.000 1.238 11 I HN 0.237 nan 8.210 nan 0.000 0.420 12 N N 3.755 122.526 118.700 0.119 0.000 2.416 12 N HA 0.132 4.871 4.740 -0.002 0.000 0.246 12 N C 1.109 176.609 175.510 -0.016 0.000 1.260 12 N CA 1.143 54.227 53.050 0.057 0.000 0.897 12 N CB 1.459 39.884 38.487 -0.104 0.000 1.110 12 N HN 0.770 nan 8.380 nan 0.000 0.439 13 G N 0.974 109.760 108.800 -0.022 0.000 2.498 13 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.219 13 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.219 13 G C 0.674 175.534 174.900 -0.065 0.000 1.119 13 G CA 1.051 46.126 45.100 -0.042 0.000 0.766 13 G HN 0.825 nan 8.290 nan 0.000 0.552 14 D N -0.616 119.650 120.400 -0.224 0.000 2.339 14 D HA 0.089 4.727 4.640 -0.002 0.000 0.217 14 D C 0.947 177.081 176.300 -0.276 0.000 1.050 14 D CA 0.107 53.944 54.000 -0.272 0.000 0.856 14 D CB 0.228 40.727 40.800 -0.501 0.000 0.922 14 D HN -0.006 nan 8.370 nan 0.000 0.518 15 K N 0.176 120.419 120.400 -0.263 0.000 2.240 15 K HA 0.539 4.858 4.320 -0.002 0.000 0.237 15 K C 0.889 177.350 176.600 -0.231 0.000 1.027 15 K CA -0.704 55.446 56.287 -0.228 0.000 0.937 15 K CB 0.458 32.808 32.500 -0.250 0.000 1.171 15 K HN 0.032 nan 8.250 nan 0.000 0.479 16 G N 1.816 110.491 108.800 -0.207 0.000 3.101 16 G HA2 0.116 4.075 3.960 -0.002 0.000 0.272 16 G HA3 0.116 4.075 3.960 -0.002 0.000 0.272 16 G C 0.697 175.461 174.900 -0.228 0.000 0.801 16 G CA -0.176 44.771 45.100 -0.254 0.000 1.978 16 G HN 0.566 nan 8.290 nan 0.000 0.591 17 Y N -0.379 119.840 120.300 -0.135 0.000 2.352 17 Y HA -0.025 4.523 4.550 -0.003 0.000 0.292 17 Y C 1.946 177.824 175.900 -0.038 0.000 1.136 17 Y CA 0.854 58.894 58.100 -0.101 0.000 1.227 17 Y CB -0.509 37.902 38.460 -0.081 0.000 0.991 17 Y HN 0.425 nan 8.280 nan 0.000 0.545 18 N N 0.353 119.014 118.700 -0.065 0.000 2.300 18 N HA -0.025 4.714 4.740 -0.002 0.000 0.179 18 N C 2.105 177.629 175.510 0.023 0.000 1.016 18 N CA 0.590 53.673 53.050 0.055 0.000 0.876 18 N CB -0.288 38.170 38.487 -0.047 0.000 0.979 18 N HN 0.556 nan 8.380 nan 0.000 0.432 19 G N 1.107 109.884 108.800 -0.039 0.000 2.403 19 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.216 19 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.216 19 G C 1.435 176.351 174.900 0.026 0.000 1.154 19 G CA 0.196 45.290 45.100 -0.010 0.000 0.784 19 G HN 0.138 nan 8.290 nan 0.000 0.538 20 L N 1.222 122.460 121.223 0.024 0.000 2.141 20 L HA 0.256 4.595 4.340 -0.002 0.000 0.209 20 L C 2.958 179.916 176.870 0.147 0.000 1.094 20 L CA 1.859 56.741 54.840 0.071 0.000 0.763 20 L CB -0.431 41.625 42.059 -0.004 0.000 0.908 20 L HN 0.201 nan 8.230 nan 0.000 0.437 21 A N -0.986 121.913 122.820 0.130 0.000 1.969 21 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 21 A C 2.161 179.825 177.584 0.133 0.000 1.169 21 A CA 1.597 53.715 52.037 0.135 0.000 0.635 21 A CB -0.512 18.572 19.000 0.140 0.000 0.810 21 A HN 0.589 nan 8.150 nan 0.000 0.445 22 E N -0.388 119.882 120.200 0.116 0.000 2.150 22 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 22 E C 1.811 178.499 176.600 0.147 0.000 0.985 22 E CA 1.126 57.592 56.400 0.109 0.000 0.814 22 E CB -0.117 29.628 29.700 0.076 0.000 0.752 22 E HN 0.443 nan 8.360 nan 0.000 0.466 23 V N 0.381 120.400 119.914 0.175 0.000 2.548 23 V HA -0.103 4.016 4.120 -0.002 0.000 0.249 23 V C 2.261 178.580 176.094 0.375 0.000 1.055 23 V CA 1.688 64.130 62.300 0.237 0.000 1.065 23 V CB -0.552 31.376 31.823 0.174 0.000 0.681 23 V HN 0.358 nan 8.190 nan 0.000 0.462 24 G N -0.199 108.800 108.800 0.333 0.000 2.443 24 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.219 24 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.219 24 G C 1.632 176.674 174.900 0.237 0.000 1.131 24 G CA 0.535 45.797 45.100 0.269 0.000 0.775 24 G HN 0.398 nan 8.290 nan 0.000 0.547 25 K N 0.278 120.795 120.400 0.195 0.000 2.167 25 K HA 0.122 4.441 4.320 -0.002 0.000 0.203 25 K C 2.225 178.930 176.600 0.174 0.000 1.052 25 K CA 0.768 57.146 56.287 0.151 0.000 0.956 25 K CB -0.049 32.519 32.500 0.113 0.000 0.735 25 K HN 0.198 nan 8.250 nan 0.000 0.451 26 K N 0.100 120.639 120.400 0.232 0.000 2.097 26 K HA -0.070 4.249 4.320 -0.002 0.000 0.206 26 K C 1.789 178.600 176.600 0.352 0.000 1.049 26 K CA 1.167 57.618 56.287 0.275 0.000 0.933 26 K CB -0.476 32.212 32.500 0.313 0.000 0.717 26 K HN 0.085 nan 8.250 nan 0.000 0.442 27 F N 1.525 121.551 119.950 0.126 0.000 2.098 27 F HA 0.011 4.538 4.527 -0.001 0.000 0.294 27 F C 2.151 177.903 175.800 -0.081 0.000 1.107 27 F CA 1.827 59.720 58.000 -0.179 0.000 1.234 27 F CB -0.402 38.479 39.000 -0.199 0.000 1.002 27 F HN 0.242 nan 8.300 nan 0.000 0.472 28 E N -0.024 120.222 120.200 0.076 0.000 2.160 28 E HA -0.283 4.066 4.350 -0.002 0.000 0.195 28 E C 1.969 178.533 176.600 -0.060 0.000 0.991 28 E CA 1.171 57.554 56.400 -0.028 0.000 0.810 28 E CB -0.031 29.702 29.700 0.056 0.000 0.742 28 E HN 0.159 nan 8.360 nan 0.000 0.466 29 K N 0.576 120.977 120.400 0.001 0.000 2.155 29 K HA -0.086 4.232 4.320 -0.002 0.000 0.203 29 K C 1.234 177.823 176.600 -0.020 0.000 1.052 29 K CA 1.450 57.743 56.287 0.009 0.000 0.948 29 K CB 0.117 32.650 32.500 0.055 0.000 0.728 29 K HN 0.125 nan 8.250 nan 0.000 0.448 30 D N -1.841 118.533 120.400 -0.045 0.000 2.201 30 D HA -0.048 4.591 4.640 -0.002 0.000 0.209 30 D C 1.555 177.753 176.300 -0.169 0.000 0.961 30 D CA 1.571 55.540 54.000 -0.051 0.000 0.861 30 D CB 0.123 40.972 40.800 0.081 0.000 0.997 30 D HN 0.355 nan 8.370 nan 0.000 0.486 31 T N -4.038 110.294 114.554 -0.371 0.000 3.015 31 T HA 0.341 4.690 4.350 -0.002 0.000 0.250 31 T C 1.760 176.307 174.700 -0.255 0.000 1.057 31 T CA 0.656 62.516 62.100 -0.399 0.000 1.066 31 T CB 0.660 69.064 68.868 -0.774 0.000 0.959 31 T HN 0.167 nan 8.240 nan 0.000 0.488 32 G N 1.610 110.285 108.800 -0.208 0.000 2.179 32 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.260 32 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.260 32 G C -0.003 174.840 174.900 -0.094 0.000 0.977 32 G CA 0.137 45.169 45.100 -0.113 0.000 0.641 32 G HN 0.664 nan 8.290 nan 0.000 0.533 33 I N 0.959 121.447 120.570 -0.136 0.000 2.325 33 I HA 0.307 4.476 4.170 -0.002 0.000 0.291 33 I C 0.378 176.517 176.117 0.037 0.000 1.019 33 I CA -0.718 60.560 61.300 -0.036 0.000 1.302 33 I CB 1.121 39.127 38.000 0.011 0.000 1.401 33 I HN -0.100 nan 8.210 nan 0.000 0.485 34 K N 5.242 125.655 120.400 0.023 0.000 2.378 34 K HA 0.263 4.582 4.320 -0.002 0.000 0.288 34 K C -0.748 175.862 176.600 0.017 0.000 1.057 34 K CA -0.036 56.267 56.287 0.026 0.000 0.971 34 K CB 0.671 33.176 32.500 0.008 0.000 0.975 34 K HN 0.299 nan 8.250 nan 0.000 0.475 35 V N 3.685 123.609 119.914 0.017 0.000 2.370 35 V HA 0.234 4.353 4.120 -0.002 0.000 0.279 35 V C -0.204 175.866 176.094 -0.040 0.000 1.029 35 V CA -0.533 61.725 62.300 -0.070 0.000 0.870 35 V CB 1.663 33.391 31.823 -0.157 0.000 0.984 35 V HN 0.717 nan 8.190 nan 0.000 0.451 36 T N 4.908 119.435 114.554 -0.046 0.000 2.842 36 T HA 0.408 4.757 4.350 -0.002 0.000 0.308 36 T C -0.237 174.477 174.700 0.023 0.000 1.041 36 T CA -0.284 61.815 62.100 -0.003 0.000 0.964 36 T CB 1.199 70.070 68.868 0.004 0.000 0.972 36 T HN 0.326 nan 8.240 nan 0.000 0.460 37 V N 4.476 124.418 119.914 0.047 0.000 2.498 37 V HA 0.393 4.512 4.120 -0.002 0.000 0.279 37 V C 0.378 176.516 176.094 0.073 0.000 1.048 37 V CA -0.373 61.983 62.300 0.093 0.000 0.967 37 V CB 1.012 32.904 31.823 0.114 0.000 0.988 37 V HN 0.812 nan 8.190 nan 0.000 0.473 38 E N 2.398 122.668 120.200 0.116 0.000 2.369 38 E HA 0.587 4.936 4.350 -0.002 0.000 0.270 38 E C -1.301 175.202 176.600 -0.162 0.000 0.909 38 E CA -0.819 55.533 56.400 -0.080 0.000 0.775 38 E CB 2.232 31.930 29.700 -0.004 0.000 1.270 38 E HN 1.007 nan 8.360 nan 0.000 0.445 39 H N -1.062 117.800 119.070 -0.347 0.000 2.439 39 H HA 0.395 4.949 4.556 -0.002 0.000 0.228 39 H C -2.827 172.268 175.328 -0.389 0.000 1.423 39 H CA -2.166 53.673 56.048 -0.348 0.000 1.386 39 H CB -0.363 29.190 29.762 -0.348 0.000 1.641 39 H HN 0.118 nan 8.280 nan 0.000 0.508 40 P HA 0.034 nan 4.420 nan 0.000 0.269 40 P C 0.060 177.164 177.300 -0.325 0.000 1.215 40 P CA -0.099 62.667 63.100 -0.557 0.000 0.780 40 P CB 0.830 31.952 31.700 -0.963 0.000 0.898 41 D N 1.728 121.990 120.400 -0.230 0.000 2.345 41 D HA 0.059 4.698 4.640 -0.002 0.000 0.247 41 D C -0.005 176.208 176.300 -0.146 0.000 1.108 41 D CA 0.033 53.952 54.000 -0.135 0.000 0.894 41 D CB 0.184 40.927 40.800 -0.095 0.000 1.203 41 D HN 0.131 nan 8.370 nan 0.000 0.430 42 K N 2.467 122.806 120.400 -0.102 0.000 3.077 42 K HA -0.172 4.147 4.320 -0.002 0.000 0.264 42 K C 1.041 177.535 176.600 -0.175 0.000 1.008 42 K CA 0.704 56.921 56.287 -0.117 0.000 0.740 42 K CB -2.079 30.369 32.500 -0.087 0.000 1.273 42 K HN 0.548 nan 8.250 nan 0.000 0.477 43 L N -0.587 120.509 121.223 -0.211 0.000 2.141 43 L HA -0.084 4.255 4.340 -0.002 0.000 0.209 43 L C 2.271 179.025 176.870 -0.193 0.000 1.094 43 L CA 1.997 56.707 54.840 -0.216 0.000 0.763 43 L CB -0.567 41.356 42.059 -0.227 0.000 0.908 43 L HN 0.348 nan 8.230 nan 0.000 0.437 44 E N 2.122 121.997 120.200 -0.541 0.000 2.118 44 E HA -0.324 4.024 4.350 -0.002 0.000 0.195 44 E C 1.636 178.086 176.600 -0.249 0.000 0.992 44 E CA 2.060 57.990 56.400 -0.784 0.000 0.804 44 E CB -0.478 28.305 29.700 -1.528 0.000 0.741 44 E HN 0.939 nan 8.360 nan 0.000 0.458 45 E N 0.403 120.496 120.200 -0.178 0.000 2.460 45 E HA 0.054 4.403 4.350 -0.002 0.000 0.200 45 E C 1.831 178.412 176.600 -0.032 0.000 1.011 45 E CA 0.044 56.403 56.400 -0.068 0.000 0.912 45 E CB 0.170 29.818 29.700 -0.086 0.000 0.953 45 E HN 0.004 nan 8.360 nan 0.000 0.494 46 K N 0.901 121.292 120.400 -0.015 0.000 2.243 46 K HA -0.007 4.312 4.320 -0.002 0.000 0.201 46 K C 1.481 178.167 176.600 0.144 0.000 1.051 46 K CA 0.502 56.810 56.287 0.034 0.000 0.970 46 K CB -0.421 32.074 32.500 -0.009 0.000 0.755 46 K HN 0.196 nan 8.250 nan 0.000 0.465 47 F N 3.091 123.067 119.950 0.043 0.000 2.075 47 F HA -0.026 4.499 4.527 -0.003 0.000 0.297 47 F C -1.111 174.552 175.800 -0.229 0.000 1.113 47 F CA 0.967 58.937 58.000 -0.049 0.000 1.218 47 F CB -0.889 37.978 39.000 -0.221 0.000 0.984 47 F HN 0.076 nan 8.300 nan 0.000 0.472 48 P HA -0.170 nan 4.420 nan 0.000 0.234 48 P C 1.188 178.290 177.300 -0.330 0.000 1.167 48 P CA 1.293 64.087 63.100 -0.509 0.000 0.763 48 P CB -0.216 31.405 31.700 -0.132 0.000 0.835 49 Q N 0.494 120.156 119.800 -0.230 0.000 2.123 49 Q HA -0.053 4.285 4.340 -0.002 0.000 0.196 49 Q C 2.140 178.032 176.000 -0.181 0.000 0.958 49 Q CA 1.393 57.103 55.803 -0.155 0.000 0.841 49 Q CB -0.058 28.629 28.738 -0.085 0.000 0.915 49 Q HN 0.157 nan 8.270 nan 0.000 0.455 50 V N -2.138 117.651 119.914 -0.208 0.000 2.331 50 V HA 0.127 4.246 4.120 -0.002 0.000 0.242 50 V C 2.208 178.106 176.094 -0.327 0.000 1.034 50 V CA 1.310 63.487 62.300 -0.204 0.000 1.027 50 V CB -1.291 30.464 31.823 -0.113 0.000 0.667 50 V HN 0.281 nan 8.190 nan 0.000 0.457 51 A N 0.943 123.418 122.820 -0.574 0.000 2.032 51 A HA -0.034 4.285 4.320 -0.002 0.000 0.221 51 A C 2.463 179.790 177.584 -0.428 0.000 1.165 51 A CA 2.476 54.129 52.037 -0.641 0.000 0.645 51 A CB -1.101 17.133 19.000 -1.276 0.000 0.807 51 A HN 1.070 nan 8.150 nan 0.000 0.453 52 A N -0.293 122.299 122.820 -0.380 0.000 1.940 52 A HA -0.128 4.190 4.320 -0.002 0.000 0.219 52 A C 2.255 179.730 177.584 -0.183 0.000 1.176 52 A CA 2.345 54.234 52.037 -0.246 0.000 0.631 52 A CB -1.198 17.682 19.000 -0.200 0.000 0.814 52 A HN 0.894 nan 8.150 nan 0.000 0.446 53 T N -4.244 110.203 114.554 -0.178 0.000 3.144 53 T HA 0.415 4.763 4.350 -0.002 0.000 0.249 53 T C 1.149 175.769 174.700 -0.133 0.000 1.089 53 T CA 0.959 62.980 62.100 -0.133 0.000 0.989 53 T CB -0.179 68.622 68.868 -0.111 0.000 0.992 53 T HN 1.777 nan 8.240 nan 0.000 0.540 54 G N 0.761 109.461 108.800 -0.167 0.000 2.182 54 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.248 54 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.248 54 G C -0.410 174.399 174.900 -0.152 0.000 1.042 54 G CA 0.080 45.090 45.100 -0.151 0.000 0.775 54 G HN 0.774 nan 8.290 nan 0.000 0.501 55 D N -1.438 118.850 120.400 -0.187 0.000 2.493 55 D HA 0.796 5.435 4.640 -0.002 0.000 0.239 55 D C 0.774 176.924 176.300 -0.249 0.000 1.049 55 D CA 1.157 55.051 54.000 -0.176 0.000 1.008 55 D CB 1.471 42.192 40.800 -0.131 0.000 1.398 55 D HN 1.325 nan 8.370 nan 0.000 0.513 56 G N 0.366 109.010 108.800 -0.261 0.000 2.295 56 G HA2 0.071 4.029 3.960 -0.002 0.000 0.195 56 G HA3 0.071 4.029 3.960 -0.002 0.000 0.195 56 G C -2.658 171.911 174.900 -0.551 0.000 1.269 56 G CA -0.330 44.488 45.100 -0.469 0.000 1.170 56 G HN 0.595 nan 8.290 nan 0.000 0.511 57 P HA 0.460 nan 4.420 nan 0.000 0.285 57 P C -0.382 176.714 177.300 -0.340 0.000 1.280 57 P CA -0.354 62.347 63.100 -0.666 0.000 0.862 57 P CB 1.874 32.906 31.700 -1.114 0.000 1.153 58 D N 0.073 120.330 120.400 -0.238 0.000 2.162 58 D HA 0.086 4.725 4.640 -0.002 0.000 0.205 58 D C 0.684 176.901 176.300 -0.137 0.000 0.964 58 D CA 1.232 55.137 54.000 -0.157 0.000 0.847 58 D CB 0.401 41.118 40.800 -0.137 0.000 0.988 58 D HN 0.325 nan 8.370 nan 0.000 0.480 59 I N 1.001 121.487 120.570 -0.139 0.000 2.530 59 I HA 0.379 4.547 4.170 -0.002 0.000 0.297 59 I C -0.530 175.527 176.117 -0.099 0.000 1.011 59 I CA -0.783 60.451 61.300 -0.111 0.000 1.107 59 I CB 3.073 41.037 38.000 -0.060 0.000 1.285 59 I HN -0.172 nan 8.210 nan 0.000 0.436 60 I N 5.128 125.597 120.570 -0.170 0.000 2.499 60 I HA 0.438 4.607 4.170 -0.002 0.000 0.288 60 I C -1.470 174.680 176.117 0.056 0.000 1.048 60 I CA -0.391 60.851 61.300 -0.096 0.000 1.062 60 I CB 1.323 38.980 38.000 -0.572 0.000 1.238 60 I HN 0.321 nan 8.210 nan 0.000 0.426 61 F N 7.800 127.885 119.950 0.224 0.000 2.404 61 F HA 0.575 5.100 4.527 -0.003 0.000 0.339 61 F C -0.362 175.699 175.800 0.435 0.000 1.105 61 F CA 0.083 58.256 58.000 0.288 0.000 1.087 61 F CB 1.272 40.379 39.000 0.177 0.000 1.143 61 F HN 0.433 nan 8.300 nan 0.000 0.491 62 W N 1.708 123.212 121.300 0.339 0.000 3.370 62 W HA 0.469 5.126 4.660 -0.005 0.000 0.304 62 W C -1.400 175.133 176.519 0.023 0.000 1.161 62 W CA -1.401 56.067 57.345 0.206 0.000 1.132 62 W CB 1.007 30.655 29.460 0.313 0.000 1.377 62 W HN 0.700 nan 8.180 nan 0.000 0.568 63 A N 3.870 126.441 122.820 -0.415 0.000 2.555 63 A HA -0.007 4.312 4.320 -0.002 0.000 0.233 63 A C 1.578 179.042 177.584 -0.201 0.000 1.060 63 A CA 1.204 53.051 52.037 -0.316 0.000 0.759 63 A CB -0.183 18.544 19.000 -0.455 0.000 0.995 63 A HN 0.868 nan 8.150 nan 0.000 0.506 64 H N 1.740 120.645 119.070 -0.275 0.000 2.426 64 H HA -0.205 4.350 4.556 -0.001 0.000 0.298 64 H C 1.154 176.446 175.328 -0.061 0.000 1.107 64 H CA 1.649 57.492 56.048 -0.343 0.000 1.298 64 H CB -0.494 29.137 29.762 -0.218 0.000 1.377 64 H HN 0.851 nan 8.280 nan 0.000 0.519 65 D N 1.222 121.341 120.400 -0.469 0.000 2.228 65 D HA -0.201 4.437 4.640 -0.002 0.000 0.203 65 D C 1.836 178.141 176.300 0.008 0.000 0.988 65 D CA 0.762 54.667 54.000 -0.158 0.000 0.864 65 D CB -0.348 40.373 40.800 -0.132 0.000 0.928 65 D HN 0.320 nan 8.370 nan 0.000 0.469 66 R N -0.658 119.891 120.500 0.081 0.000 2.210 66 R HA 0.061 4.400 4.340 -0.002 0.000 0.203 66 R C 2.117 178.133 176.300 -0.473 0.000 1.010 66 R CA 0.014 56.004 56.100 -0.183 0.000 1.008 66 R CB -0.611 29.544 30.300 -0.242 0.000 0.923 66 R HN 0.236 nan 8.270 nan 0.000 0.469 67 F N 0.641 120.372 119.950 -0.365 0.000 2.216 67 F HA -0.045 4.480 4.527 -0.003 0.000 0.300 67 F C 2.464 178.084 175.800 -0.300 0.000 1.085 67 F CA 1.230 59.095 58.000 -0.225 0.000 1.326 67 F CB -1.166 37.845 39.000 0.019 0.000 1.027 67 F HN 0.119 nan 8.300 nan 0.000 0.497 68 G N -0.430 108.263 108.800 -0.179 0.000 2.432 68 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.219 68 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.219 68 G C 2.058 176.525 174.900 -0.721 0.000 1.135 68 G CA 0.863 45.559 45.100 -0.673 0.000 0.767 68 G HN 0.521 nan 8.290 nan 0.000 0.550 69 G N -0.140 108.421 108.800 -0.399 0.000 2.394 69 G HA2 -0.102 3.856 3.960 -0.002 0.000 0.215 69 G HA3 -0.102 3.856 3.960 -0.002 0.000 0.215 69 G C 1.592 176.427 174.900 -0.108 0.000 1.165 69 G CA 0.812 45.761 45.100 -0.252 0.000 0.784 69 G HN 0.353 nan 8.290 nan 0.000 0.535 70 Y N 1.434 121.656 120.300 -0.130 0.000 2.181 70 Y HA 0.057 4.606 4.550 -0.001 0.000 0.288 70 Y C 3.122 178.954 175.900 -0.113 0.000 1.146 70 Y CA 0.110 58.157 58.100 -0.089 0.000 1.164 70 Y CB -1.164 37.250 38.460 -0.078 0.000 0.982 70 Y HN 0.261 nan 8.280 nan 0.000 0.515 71 A N -0.190 122.611 122.820 -0.031 0.000 1.902 71 A HA -0.271 4.048 4.320 -0.002 0.000 0.217 71 A C 2.201 179.782 177.584 -0.005 0.000 1.181 71 A CA 1.899 53.908 52.037 -0.047 0.000 0.623 71 A CB -0.785 18.133 19.000 -0.137 0.000 0.818 71 A HN 0.393 nan 8.150 nan 0.000 0.443 72 Q N 0.136 119.870 119.800 -0.110 0.000 2.226 72 Q HA -0.044 4.295 4.340 -0.002 0.000 0.204 72 Q C 1.444 177.476 176.000 0.054 0.000 0.975 72 Q CA 1.822 57.665 55.803 0.066 0.000 0.866 72 Q CB -0.307 28.457 28.738 0.043 0.000 0.915 72 Q HN 0.486 nan 8.270 nan 0.000 0.440 73 S N -1.008 114.707 115.700 0.024 0.000 2.582 73 S HA 0.344 4.812 4.470 -0.002 0.000 0.234 73 S C 0.578 175.177 174.600 -0.002 0.000 0.961 73 S CA 0.272 58.478 58.200 0.010 0.000 0.953 73 S CB 0.358 63.555 63.200 -0.004 0.000 0.800 73 S HN 0.622 nan 8.310 nan 0.000 0.471 74 G N 1.660 110.472 108.800 0.020 0.000 2.225 74 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.267 74 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.267 74 G C 0.475 175.366 174.900 -0.015 0.000 1.024 74 G CA 0.372 45.479 45.100 0.011 0.000 0.784 74 G HN 0.566 nan 8.290 nan 0.000 0.507 75 L N -1.272 119.943 121.223 -0.013 0.000 2.592 75 L HA 0.415 4.754 4.340 -0.002 0.000 0.227 75 L C 1.036 177.923 176.870 0.029 0.000 1.127 75 L CA 0.334 55.141 54.840 -0.054 0.000 0.884 75 L CB 0.025 42.000 42.059 -0.140 0.000 1.065 75 L HN 0.235 nan 8.230 nan 0.000 0.457 76 L N -0.380 120.869 121.223 0.044 0.000 2.422 76 L HA 0.627 4.966 4.340 -0.002 0.000 0.264 76 L C -0.181 176.717 176.870 0.047 0.000 0.984 76 L CA -0.686 54.180 54.840 0.044 0.000 0.819 76 L CB 2.074 44.155 42.059 0.036 0.000 1.330 76 L HN -0.167 nan 8.230 nan 0.000 0.410 77 A N 1.632 124.477 122.820 0.042 0.000 2.366 77 A HA 0.262 4.581 4.320 -0.002 0.000 0.272 77 A C 0.027 177.645 177.584 0.056 0.000 1.135 77 A CA -0.231 51.832 52.037 0.043 0.000 0.804 77 A CB 0.411 19.433 19.000 0.037 0.000 1.064 77 A HN 0.796 nan 8.150 nan 0.000 0.499 78 E N 2.451 122.680 120.200 0.049 0.000 2.417 78 E HA 0.144 4.493 4.350 -0.002 0.000 0.261 78 E C -0.426 176.186 176.600 0.020 0.000 1.000 78 E CA -0.418 56.007 56.400 0.042 0.000 0.919 78 E CB 0.263 29.983 29.700 0.034 0.000 0.955 78 E HN 0.457 nan 8.360 nan 0.000 0.455 79 I N 4.364 124.926 120.570 -0.013 0.000 2.529 79 I HA 0.024 4.193 4.170 -0.002 0.000 0.284 79 I C 0.812 176.884 176.117 -0.076 0.000 1.082 79 I CA 0.166 61.415 61.300 -0.086 0.000 1.406 79 I CB 0.801 38.636 38.000 -0.274 0.000 1.405 79 I HN 0.606 nan 8.210 nan 0.000 0.548 80 T N 3.488 118.018 114.554 -0.041 0.000 3.585 80 T HA 0.378 4.727 4.350 -0.002 0.000 0.252 80 T C -2.227 172.464 174.700 -0.016 0.000 1.382 80 T CA -1.303 60.776 62.100 -0.036 0.000 1.584 80 T CB 0.380 69.243 68.868 -0.010 0.000 0.892 80 T HN 0.383 nan 8.240 nan 0.000 0.671 81 P HA 0.291 nan 4.420 nan 0.000 0.278 81 P C -0.431 176.891 177.300 0.037 0.000 1.238 81 P CA -0.241 62.894 63.100 0.059 0.000 0.794 81 P CB 1.023 32.878 31.700 0.259 0.000 0.955 82 D N 2.260 122.708 120.400 0.080 0.000 2.362 82 D HA -0.027 4.612 4.640 -0.002 0.000 0.242 82 D C 1.045 177.394 176.300 0.082 0.000 1.132 82 D CA -0.446 53.593 54.000 0.065 0.000 0.907 82 D CB 1.300 42.143 40.800 0.072 0.000 1.195 82 D HN 0.274 nan 8.370 nan 0.000 0.429 83 K N 1.294 121.707 120.400 0.022 0.000 2.160 83 K HA -0.221 4.098 4.320 -0.002 0.000 0.206 83 K C 1.749 178.372 176.600 0.038 0.000 1.047 83 K CA 1.387 57.672 56.287 -0.004 0.000 0.930 83 K CB -0.517 31.973 32.500 -0.016 0.000 0.720 83 K HN 0.599 nan 8.250 nan 0.000 0.450 84 A N 0.121 122.987 122.820 0.077 0.000 1.972 84 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 84 A C 2.008 179.675 177.584 0.139 0.000 1.169 84 A CA 1.158 53.249 52.037 0.089 0.000 0.635 84 A CB -0.593 18.462 19.000 0.091 0.000 0.810 84 A HN 0.434 nan 8.150 nan 0.000 0.446 85 F N 0.342 120.327 119.950 0.058 0.000 2.187 85 F HA -0.056 4.470 4.527 -0.002 0.000 0.295 85 F C 2.377 178.295 175.800 0.196 0.000 1.091 85 F CA 1.677 59.749 58.000 0.120 0.000 1.308 85 F CB -0.300 38.789 39.000 0.149 0.000 1.030 85 F HN 0.249 nan 8.300 nan 0.000 0.487 86 Q N -0.121 119.759 119.800 0.133 0.000 2.234 86 Q HA -0.212 4.127 4.340 -0.002 0.000 0.206 86 Q C 1.010 177.096 176.000 0.143 0.000 0.980 86 Q CA 1.600 57.436 55.803 0.056 0.000 0.869 86 Q CB -0.265 28.281 28.738 -0.319 0.000 0.912 86 Q HN 0.417 nan 8.270 nan 0.000 0.436 87 D N -0.149 120.265 120.400 0.024 0.000 2.349 87 D HA -0.028 4.611 4.640 -0.002 0.000 0.224 87 D C 0.844 177.102 176.300 -0.070 0.000 1.029 87 D CA 0.652 54.652 54.000 -0.000 0.000 0.879 87 D CB 0.193 40.990 40.800 -0.006 0.000 0.906 87 D HN 0.174 nan 8.370 nan 0.000 0.528 88 K N -0.414 119.904 120.400 -0.138 0.000 2.400 88 K HA 0.173 4.491 4.320 -0.002 0.000 0.194 88 K C 0.526 176.955 176.600 -0.284 0.000 1.033 88 K CA 0.368 56.523 56.287 -0.220 0.000 1.021 88 K CB 0.792 33.121 32.500 -0.285 0.000 0.808 88 K HN 0.083 nan 8.250 nan 0.000 0.505 89 L N 0.307 121.387 121.223 -0.239 0.000 2.319 89 L HA 0.374 4.713 4.340 -0.002 0.000 0.267 89 L C -0.412 176.289 176.870 -0.281 0.000 1.011 89 L CA -1.410 53.233 54.840 -0.328 0.000 0.818 89 L CB 0.719 42.471 42.059 -0.511 0.000 1.316 89 L HN -0.087 nan 8.230 nan 0.000 0.432 90 Y N 1.522 121.705 120.300 -0.195 0.000 2.544 90 Y HA 0.049 4.598 4.550 -0.001 0.000 0.330 90 Y C -1.416 174.400 175.900 -0.140 0.000 1.136 90 Y CA -1.078 56.955 58.100 -0.111 0.000 1.417 90 Y CB 0.155 38.558 38.460 -0.095 0.000 1.229 90 Y HN 0.425 nan 8.280 nan 0.000 0.532 91 P HA -0.307 nan 4.420 nan 0.000 0.217 91 P C 1.489 178.912 177.300 0.205 0.000 1.158 91 P CA 2.009 65.268 63.100 0.265 0.000 0.887 91 P CB -0.153 31.697 31.700 0.250 0.000 0.792 92 F N -0.515 119.517 119.950 0.136 0.000 2.408 92 F HA -0.116 4.409 4.527 -0.003 0.000 0.300 92 F C 1.804 177.621 175.800 0.028 0.000 1.090 92 F CA 1.530 59.575 58.000 0.074 0.000 1.427 92 F CB -2.070 36.955 39.000 0.041 0.000 1.070 92 F HN -0.072 nan 8.300 nan 0.000 0.549 93 T N -3.643 110.407 114.554 -0.840 0.000 3.014 93 T HA -0.124 4.225 4.350 -0.002 0.000 0.263 93 T C 1.604 176.074 174.700 -0.382 0.000 1.078 93 T CA 0.807 62.464 62.100 -0.740 0.000 1.135 93 T CB -1.085 67.285 68.868 -0.831 0.000 0.895 93 T HN 0.574 nan 8.240 nan 0.000 0.480 94 W N 1.951 123.148 121.300 -0.172 0.000 2.381 94 W HA 0.087 4.745 4.660 -0.002 0.000 0.301 94 W C 2.239 178.722 176.519 -0.060 0.000 1.205 94 W CA 0.351 57.642 57.345 -0.091 0.000 1.285 94 W CB 0.004 29.431 29.460 -0.056 0.000 1.133 94 W HN 0.233 nan 8.180 nan 0.000 0.521 95 D N -0.002 120.514 120.400 0.192 0.000 2.264 95 D HA -0.118 4.521 4.640 -0.002 0.000 0.208 95 D C 2.095 178.431 176.300 0.061 0.000 0.966 95 D CA 1.286 55.368 54.000 0.136 0.000 0.864 95 D CB -0.111 40.774 40.800 0.141 0.000 0.933 95 D HN 0.154 nan 8.370 nan 0.000 0.499 96 A N 0.771 123.561 122.820 -0.050 0.000 1.930 96 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 96 A C 1.948 179.454 177.584 -0.131 0.000 1.175 96 A CA 1.084 52.969 52.037 -0.254 0.000 0.627 96 A CB -0.180 18.553 19.000 -0.445 0.000 0.815 96 A HN 0.195 nan 8.150 nan 0.000 0.443 97 V N -2.510 117.397 119.914 -0.013 0.000 2.993 97 V HA 0.430 4.548 4.120 -0.002 0.000 0.377 97 V C 0.253 176.454 176.094 0.178 0.000 1.318 97 V CA -0.365 61.983 62.300 0.080 0.000 1.312 97 V CB -0.876 30.968 31.823 0.037 0.000 1.342 97 V HN 0.405 nan 8.190 nan 0.000 0.544 98 R N 1.029 121.635 120.500 0.177 0.000 2.275 98 R HA 0.415 4.754 4.340 -0.002 0.000 0.326 98 R C -1.750 174.685 176.300 0.224 0.000 0.973 98 R CA -0.711 55.496 56.100 0.179 0.000 0.854 98 R CB 1.068 31.450 30.300 0.137 0.000 1.156 98 R HN 0.511 nan 8.270 nan 0.000 0.487 99 Y N 5.032 125.392 120.300 0.100 0.000 2.342 99 Y HA 0.215 4.764 4.550 -0.003 0.000 0.338 99 Y C 0.076 176.018 175.900 0.069 0.000 0.965 99 Y CA -0.525 57.631 58.100 0.093 0.000 1.159 99 Y CB 0.773 39.297 38.460 0.108 0.000 1.157 99 Y HN 0.890 nan 8.280 nan 0.000 0.486 100 N N 4.216 122.644 118.700 -0.453 0.000 2.747 100 N HA -0.257 4.482 4.740 -0.002 0.000 0.249 100 N C 0.860 176.292 175.510 -0.130 0.000 1.107 100 N CA 0.704 53.538 53.050 -0.360 0.000 0.707 100 N CB -0.944 37.264 38.487 -0.466 0.000 1.054 100 N HN 1.234 nan 8.380 nan 0.000 0.555 101 G N -1.049 107.715 108.800 -0.059 0.000 2.253 101 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.251 101 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.251 101 G C -0.087 174.814 174.900 0.001 0.000 0.998 101 G CA 0.831 45.919 45.100 -0.021 0.000 0.621 101 G HN 0.294 nan 8.290 nan 0.000 0.524 102 K N 0.661 121.075 120.400 0.023 0.000 2.138 102 K HA 0.651 4.970 4.320 -0.002 0.000 0.263 102 K C 0.492 177.140 176.600 0.081 0.000 0.965 102 K CA -0.754 55.558 56.287 0.042 0.000 0.868 102 K CB 1.771 34.306 32.500 0.059 0.000 1.083 102 K HN 0.286 nan 8.250 nan 0.000 0.443 103 L N 3.778 125.028 121.223 0.046 0.000 2.367 103 L HA 0.270 4.608 4.340 -0.002 0.000 0.275 103 L C 1.379 178.305 176.870 0.093 0.000 1.129 103 L CA -0.081 54.802 54.840 0.071 0.000 0.839 103 L CB 0.196 42.247 42.059 -0.015 0.000 1.133 103 L HN 0.667 nan 8.230 nan 0.000 0.453 104 I N -0.471 120.192 120.570 0.155 0.000 4.240 104 I HA 0.612 4.781 4.170 -0.002 0.000 0.331 104 I C 0.340 176.595 176.117 0.230 0.000 1.381 104 I CA -0.199 61.212 61.300 0.185 0.000 1.136 104 I CB 0.638 38.788 38.000 0.250 0.000 1.137 104 I HN 0.507 nan 8.210 nan 0.000 0.411 105 A N 0.259 123.187 122.820 0.180 0.000 2.586 105 A HA 0.708 5.027 4.320 -0.002 0.000 0.290 105 A C -2.176 175.438 177.584 0.050 0.000 1.086 105 A CA -0.413 51.739 52.037 0.192 0.000 0.665 105 A CB 0.697 19.900 19.000 0.338 0.000 1.279 105 A HN 0.158 nan 8.150 nan 0.000 0.423 106 Y N 1.445 121.809 120.300 0.106 0.000 2.353 106 Y HA 0.461 5.010 4.550 -0.002 0.000 0.340 106 Y C -1.974 173.834 175.900 -0.154 0.000 0.972 106 Y CA -1.959 56.156 58.100 0.025 0.000 1.157 106 Y CB 1.430 39.941 38.460 0.084 0.000 1.157 106 Y HN 0.437 nan 8.280 nan 0.000 0.495 107 P HA 0.064 nan 4.420 nan 0.000 0.271 107 P C -0.017 177.189 177.300 -0.156 0.000 1.218 107 P CA 0.252 63.187 63.100 -0.274 0.000 0.780 107 P CB 1.799 33.179 31.700 -0.533 0.000 0.901 108 I N 0.589 121.114 120.570 -0.075 0.000 3.650 108 I HA 0.334 4.503 4.170 -0.002 0.000 0.261 108 I C 0.983 177.104 176.117 0.008 0.000 1.154 108 I CA 0.249 61.554 61.300 0.009 0.000 1.418 108 I CB -0.558 37.515 38.000 0.122 0.000 1.539 108 I HN 0.366 nan 8.210 nan 0.000 0.449 109 A N 0.728 123.553 122.820 0.009 0.000 2.604 109 A HA 0.652 4.971 4.320 -0.002 0.000 0.295 109 A C -1.177 176.433 177.584 0.043 0.000 1.067 109 A CA -0.372 51.686 52.037 0.035 0.000 0.683 109 A CB 1.524 20.561 19.000 0.062 0.000 1.281 109 A HN -0.138 nan 8.150 nan 0.000 0.407 110 V N 1.622 121.582 119.914 0.077 0.000 2.465 110 V HA 0.409 4.527 4.120 -0.002 0.000 0.279 110 V C 0.036 176.209 176.094 0.132 0.000 1.045 110 V CA -0.128 62.251 62.300 0.132 0.000 0.938 110 V CB 0.926 32.873 31.823 0.206 0.000 0.986 110 V HN 0.878 nan 8.190 nan 0.000 0.467 111 E N 2.857 123.154 120.200 0.161 0.000 2.212 111 E HA 0.831 5.180 4.350 -0.002 0.000 0.268 111 E C -0.600 176.124 176.600 0.207 0.000 0.902 111 E CA -0.732 55.781 56.400 0.188 0.000 0.779 111 E CB 2.376 32.234 29.700 0.264 0.000 1.172 111 E HN 0.843 nan 8.360 nan 0.000 0.409 112 A N 2.766 125.677 122.820 0.152 0.000 2.547 112 A HA 0.459 4.777 4.320 -0.002 0.000 0.297 112 A C -1.077 176.532 177.584 0.043 0.000 1.056 112 A CA -0.710 51.399 52.037 0.121 0.000 0.688 112 A CB 0.865 19.927 19.000 0.104 0.000 1.282 112 A HN 0.554 nan 8.150 nan 0.000 0.400 113 L N 1.564 122.785 121.223 -0.003 0.000 2.439 113 L HA 0.482 4.821 4.340 -0.002 0.000 0.269 113 L C 0.430 177.299 176.870 -0.000 0.000 1.179 113 L CA 0.135 54.947 54.840 -0.047 0.000 0.828 113 L CB 1.258 43.249 42.059 -0.113 0.000 1.106 113 L HN 0.805 nan 8.230 nan 0.000 0.467 114 S N 2.148 117.854 115.700 0.010 0.000 2.651 114 S HA 0.472 4.941 4.470 -0.002 0.000 0.279 114 S C -1.079 173.532 174.600 0.017 0.000 1.148 114 S CA -0.691 57.534 58.200 0.041 0.000 0.837 114 S CB 2.074 65.338 63.200 0.107 0.000 1.138 114 S HN 0.430 nan 8.310 nan 0.000 0.478 115 L N 2.740 123.975 121.223 0.020 0.000 2.257 115 L HA 0.558 4.897 4.340 -0.002 0.000 0.290 115 L C -1.528 175.387 176.870 0.076 0.000 1.044 115 L CA -0.348 54.496 54.840 0.007 0.000 0.810 115 L CB -0.225 41.821 42.059 -0.022 0.000 1.193 115 L HN 0.653 nan 8.230 nan 0.000 0.425 116 I N 6.750 127.324 120.570 0.007 0.000 2.354 116 I HA 0.336 4.505 4.170 -0.002 0.000 0.292 116 I C -0.779 175.408 176.117 0.117 0.000 0.989 116 I CA -0.690 60.583 61.300 -0.044 0.000 1.188 116 I CB 1.397 39.214 38.000 -0.305 0.000 1.342 116 I HN 0.528 nan 8.210 nan 0.000 0.457 117 Y N 4.019 124.449 120.300 0.217 0.000 2.553 117 Y HA 0.501 5.050 4.550 -0.003 0.000 0.347 117 Y C -0.682 175.438 175.900 0.365 0.000 1.019 117 Y CA -1.449 56.855 58.100 0.341 0.000 1.032 117 Y CB 0.923 39.462 38.460 0.132 0.000 1.284 117 Y HN 0.427 nan 8.280 nan 0.000 0.466 118 N N 2.814 121.711 118.700 0.329 0.000 2.402 118 N HA 0.106 4.845 4.740 -0.002 0.000 0.252 118 N C 0.237 175.845 175.510 0.163 0.000 1.118 118 N CA 0.063 53.154 53.050 0.069 0.000 0.945 118 N CB 0.877 39.271 38.487 -0.155 0.000 1.147 118 N HN 0.886 nan 8.380 nan 0.000 0.495 119 K N 1.792 122.246 120.400 0.091 0.000 2.211 119 K HA -0.143 4.176 4.320 -0.002 0.000 0.204 119 K C 0.451 177.102 176.600 0.084 0.000 1.047 119 K CA 1.193 57.568 56.287 0.147 0.000 0.935 119 K CB 0.322 32.846 32.500 0.041 0.000 0.728 119 K HN 0.498 nan 8.250 nan 0.000 0.452 120 D N 0.690 121.109 120.400 0.031 0.000 2.123 120 D HA -0.085 4.554 4.640 -0.002 0.000 0.200 120 D C 1.820 178.126 176.300 0.009 0.000 0.976 120 D CA 1.025 55.029 54.000 0.007 0.000 0.831 120 D CB 0.005 40.794 40.800 -0.018 0.000 0.974 120 D HN 0.141 nan 8.370 nan 0.000 0.469 121 L N -0.691 120.537 121.223 0.009 0.000 2.307 121 L HA 0.099 4.438 4.340 -0.002 0.000 0.211 121 L C 0.408 177.293 176.870 0.026 0.000 1.099 121 L CA 0.183 55.026 54.840 0.006 0.000 0.816 121 L CB 0.489 42.540 42.059 -0.014 0.000 0.952 121 L HN -0.052 nan 8.230 nan 0.000 0.455 122 L N 0.734 121.997 121.223 0.068 0.000 2.481 122 L HA 0.337 4.676 4.340 -0.002 0.000 0.255 122 L C -1.766 175.152 176.870 0.079 0.000 1.192 122 L CA -1.304 53.566 54.840 0.050 0.000 0.924 122 L CB 1.180 43.269 42.059 0.049 0.000 1.179 122 L HN -0.267 nan 8.230 nan 0.000 0.491 123 P HA -0.075 nan 4.420 nan 0.000 0.221 123 P C -0.392 176.909 177.300 0.002 0.000 1.145 123 P CA 0.953 64.086 63.100 0.056 0.000 0.795 123 P CB 0.276 31.988 31.700 0.019 0.000 0.775 124 N N 0.479 119.118 118.700 -0.102 0.000 2.504 124 N HA 0.252 4.991 4.740 -0.002 0.000 0.280 124 N C -2.696 172.611 175.510 -0.339 0.000 1.052 124 N CA -1.753 51.179 53.050 -0.195 0.000 0.887 124 N CB 1.588 40.005 38.487 -0.115 0.000 1.323 124 N HN 0.100 nan 8.380 nan 0.000 0.509 125 P HA 0.231 nan 4.420 nan 0.000 0.268 125 P C -2.550 174.559 177.300 -0.318 0.000 1.204 125 P CA -0.811 61.915 63.100 -0.623 0.000 0.768 125 P CB -0.049 31.140 31.700 -0.851 0.000 0.842 126 P HA 0.106 nan 4.420 nan 0.000 0.264 126 P C 0.826 178.027 177.300 -0.165 0.000 1.193 126 P CA 0.201 63.196 63.100 -0.174 0.000 0.763 126 P CB 0.397 31.995 31.700 -0.171 0.000 0.810 127 K N 0.476 120.805 120.400 -0.117 0.000 2.296 127 K HA 0.028 4.347 4.320 -0.002 0.000 0.200 127 K C 0.880 177.437 176.600 -0.072 0.000 1.048 127 K CA 0.943 57.175 56.287 -0.091 0.000 0.966 127 K CB 0.025 32.485 32.500 -0.066 0.000 0.754 127 K HN 0.634 nan 8.250 nan 0.000 0.466 128 T N -4.619 109.895 114.554 -0.067 0.000 2.887 128 T HA 0.212 4.561 4.350 -0.002 0.000 0.292 128 T C 0.058 174.762 174.700 0.006 0.000 1.087 128 T CA -0.945 61.149 62.100 -0.009 0.000 1.009 128 T CB 0.917 69.791 68.868 0.009 0.000 1.203 128 T HN 0.153 nan 8.240 nan 0.000 0.518 129 W N 0.431 121.760 121.300 0.047 0.000 2.453 129 W HA 0.153 4.827 4.660 0.024 0.000 0.289 129 W C 2.207 178.833 176.519 0.178 0.000 1.215 129 W CA 0.610 58.047 57.345 0.152 0.000 1.297 129 W CB -0.094 29.473 29.460 0.178 0.000 1.113 129 W HN 0.830 nan 8.180 nan 0.000 0.551 130 E N 0.352 120.670 120.200 0.197 0.000 2.153 130 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 130 E C 1.645 178.347 176.600 0.171 0.000 0.988 130 E CA 1.614 58.090 56.400 0.128 0.000 0.811 130 E CB -0.428 29.247 29.700 -0.043 0.000 0.746 130 E HN 0.469 nan 8.360 nan 0.000 0.466 131 E N 0.127 120.390 120.200 0.104 0.000 2.445 131 E HA -0.044 4.305 4.350 -0.002 0.000 0.189 131 E C 0.201 176.827 176.600 0.044 0.000 1.069 131 E CA 0.234 56.666 56.400 0.054 0.000 0.871 131 E CB 0.132 29.836 29.700 0.006 0.000 0.991 131 E HN 0.164 nan 8.360 nan 0.000 0.481 132 Q N -0.409 119.454 119.800 0.105 0.000 2.910 132 Q HA -0.085 4.254 4.340 -0.002 0.000 0.169 132 Q C -0.787 175.302 176.000 0.148 0.000 0.607 132 Q CA 0.316 56.199 55.803 0.134 0.000 1.325 132 Q CB -1.223 27.593 28.738 0.131 0.000 0.758 132 Q HN 0.259 nan 8.270 nan 0.000 1.167 133 D N 2.066 122.542 120.400 0.125 0.000 2.451 133 D HA 0.005 4.643 4.640 -0.002 0.000 0.254 133 D C -1.624 174.756 176.300 0.133 0.000 1.204 133 D CA -0.809 53.262 54.000 0.118 0.000 0.896 133 D CB 1.067 41.937 40.800 0.117 0.000 1.136 133 D HN 0.036 nan 8.370 nan 0.000 0.499 134 P HA -0.088 nan 4.420 nan 0.000 0.218 134 P C 1.041 178.392 177.300 0.085 0.000 1.148 134 P CA 0.965 64.125 63.100 0.100 0.000 0.822 134 P CB 0.240 31.957 31.700 0.028 0.000 0.784 135 R N -0.993 119.560 120.500 0.089 0.000 2.293 135 R HA -0.027 4.312 4.340 -0.002 0.000 0.219 135 R C 1.480 177.856 176.300 0.127 0.000 1.091 135 R CA 0.797 56.953 56.100 0.094 0.000 1.004 135 R CB -0.432 29.932 30.300 0.107 0.000 0.865 135 R HN 0.204 nan 8.270 nan 0.000 0.469 136 V N -0.391 119.621 119.914 0.164 0.000 2.908 136 V HA -0.011 4.108 4.120 -0.002 0.000 0.240 136 V C 2.026 178.241 176.094 0.202 0.000 1.117 136 V CA 0.531 62.967 62.300 0.228 0.000 1.133 136 V CB -0.125 31.885 31.823 0.311 0.000 0.857 136 V HN 0.111 nan 8.190 nan 0.000 0.478 137 R N 1.092 121.698 120.500 0.176 0.000 2.073 137 R HA -0.016 4.322 4.340 -0.002 0.000 0.234 137 R C 1.972 178.328 176.300 0.094 0.000 1.134 137 R CA 1.353 57.544 56.100 0.151 0.000 0.952 137 R CB -0.890 29.496 30.300 0.144 0.000 0.850 137 R HN 0.676 nan 8.270 nan 0.000 0.433 138 G N 0.501 109.343 108.800 0.070 0.000 2.179 138 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.220 138 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.220 138 G C 0.168 175.070 174.900 0.003 0.000 0.990 138 G CA 0.355 45.475 45.100 0.034 0.000 0.646 138 G HN 0.393 nan 8.290 nan 0.000 0.517 139 L N -4.229 116.988 121.223 -0.011 0.000 2.669 139 L HA 0.980 5.319 4.340 -0.002 0.000 0.255 139 L C -0.944 175.884 176.870 -0.069 0.000 1.123 139 L CA -1.757 53.022 54.840 -0.101 0.000 0.941 139 L CB 1.830 43.746 42.059 -0.238 0.000 1.552 139 L HN 0.454 nan 8.230 nan 0.000 0.394 140 Y N -0.002 120.038 120.300 -0.434 0.000 2.409 140 Y HA 0.567 5.114 4.550 -0.005 0.000 0.321 140 Y C -2.101 173.525 175.900 -0.457 0.000 1.209 140 Y CA -0.887 57.007 58.100 -0.343 0.000 1.086 140 Y CB 1.647 40.033 38.460 -0.123 0.000 1.320 140 Y HN 0.490 nan 8.280 nan 0.000 0.440 141 F N 7.431 127.059 119.950 -0.537 0.000 2.313 141 F HA 0.493 5.018 4.527 -0.005 0.000 0.369 141 F C -1.864 173.617 175.800 -0.532 0.000 1.109 141 F CA -2.024 55.757 58.000 -0.365 0.000 1.132 141 F CB 0.423 39.286 39.000 -0.228 0.000 1.291 141 F HN 0.243 nan 8.300 nan 0.000 0.496 142 P HA 0.136 nan 4.420 nan 0.000 0.272 142 P C 0.288 177.599 177.300 0.018 0.000 1.230 142 P CA -0.106 62.998 63.100 0.006 0.000 0.788 142 P CB 1.394 33.181 31.700 0.145 0.000 0.949 143 A N 2.349 125.199 122.820 0.049 0.000 1.873 143 A HA 0.017 4.335 4.320 -0.002 0.000 0.215 143 A C 2.056 179.664 177.584 0.041 0.000 1.186 143 A CA 2.022 54.082 52.037 0.039 0.000 0.616 143 A CB -1.357 17.675 19.000 0.052 0.000 0.823 143 A HN 0.665 nan 8.150 nan 0.000 0.442 144 G N -1.937 106.895 108.800 0.054 0.000 2.760 144 G HA2 0.417 4.375 3.960 -0.002 0.000 0.214 144 G HA3 0.417 4.375 3.960 -0.002 0.000 0.214 144 G C 0.789 175.717 174.900 0.047 0.000 1.212 144 G CA 0.681 45.808 45.100 0.045 0.000 0.858 144 G HN 1.720 nan 8.290 nan 0.000 0.611 145 G N -1.308 107.525 108.800 0.056 0.000 2.441 145 G HA2 0.447 4.406 3.960 -0.002 0.000 0.233 145 G HA3 0.447 4.406 3.960 -0.002 0.000 0.233 145 G C 0.754 175.682 174.900 0.047 0.000 1.703 145 G CA 0.754 45.886 45.100 0.053 0.000 1.020 145 G HN 1.683 nan 8.290 nan 0.000 0.600 146 A N -1.310 121.549 122.820 0.064 0.000 2.668 146 A HA -0.160 4.158 4.320 -0.002 0.000 0.229 146 A C 0.926 178.562 177.584 0.085 0.000 0.442 146 A CA 2.725 54.795 52.037 0.055 0.000 1.100 146 A CB -1.005 18.011 19.000 0.025 0.000 1.410 146 A HN 2.243 nan 8.150 nan 0.000 0.684 147 L N -2.725 118.566 121.223 0.113 0.000 2.422 147 L HA 0.864 5.203 4.340 -0.002 0.000 0.264 147 L C -0.663 176.331 176.870 0.207 0.000 0.984 147 L CA 0.224 55.170 54.840 0.177 0.000 0.819 147 L CB 2.008 44.183 42.059 0.193 0.000 1.330 147 L HN 0.597 nan 8.230 nan 0.000 0.410 148 M N 5.572 125.331 119.600 0.265 0.000 2.265 148 M HA 0.543 5.022 4.480 -0.002 0.000 0.251 148 M C -2.040 174.391 176.300 0.217 0.000 1.005 148 M CA -0.319 55.076 55.300 0.158 0.000 0.998 148 M CB 1.013 33.667 32.600 0.090 0.000 2.070 148 M HN 0.533 nan 8.290 nan 0.000 0.476 149 F N 1.354 121.294 119.950 -0.016 0.000 2.664 149 F HA 0.636 5.157 4.527 -0.009 0.000 0.317 149 F C -0.623 175.081 175.800 -0.159 0.000 1.108 149 F CA -1.352 56.588 58.000 -0.100 0.000 0.957 149 F CB 0.679 39.672 39.000 -0.011 0.000 1.365 149 F HN 0.480 nan 8.300 nan 0.000 0.475 150 N N 1.710 120.254 118.700 -0.261 0.000 2.412 150 N HA 0.083 4.822 4.740 -0.002 0.000 0.279 150 N C 0.208 175.627 175.510 -0.152 0.000 1.287 150 N CA 0.212 53.065 53.050 -0.329 0.000 0.948 150 N CB 0.208 38.328 38.487 -0.612 0.000 1.255 150 N HN 0.797 nan 8.380 nan 0.000 0.485 151 L N 2.072 123.195 121.223 -0.167 0.000 2.592 151 L HA 0.070 4.408 4.340 -0.002 0.000 0.227 151 L C 1.577 178.469 176.870 0.037 0.000 1.127 151 L CA 0.117 54.907 54.840 -0.083 0.000 0.884 151 L CB 0.007 41.951 42.059 -0.192 0.000 1.065 151 L HN 0.442 nan 8.230 nan 0.000 0.457 152 Q N 0.044 119.874 119.800 0.051 0.000 2.311 152 Q HA 0.075 4.414 4.340 -0.002 0.000 0.203 152 Q C 0.235 176.326 176.000 0.151 0.000 0.954 152 Q CA 0.766 56.620 55.803 0.084 0.000 0.885 152 Q CB 0.306 29.085 28.738 0.068 0.000 0.963 152 Q HN 0.351 nan 8.270 nan 0.000 0.471 153 E N 1.415 121.763 120.200 0.248 0.000 2.145 153 E HA 0.169 4.517 4.350 -0.002 0.000 0.270 153 E C -1.853 174.990 176.600 0.405 0.000 0.906 153 E CA -2.091 54.502 56.400 0.321 0.000 0.761 153 E CB 1.757 31.723 29.700 0.444 0.000 1.116 153 E HN -0.066 nan 8.360 nan 0.000 0.408 154 P HA -0.158 nan 4.420 nan 0.000 0.231 154 P C 1.101 178.699 177.300 0.497 0.000 1.158 154 P CA 0.727 64.073 63.100 0.410 0.000 0.763 154 P CB 0.120 32.074 31.700 0.423 0.000 0.805 155 Y N -0.064 120.317 120.300 0.135 0.000 2.352 155 Y HA -0.089 4.460 4.550 -0.002 0.000 0.292 155 Y C 1.816 177.768 175.900 0.087 0.000 1.136 155 Y CA 1.364 59.447 58.100 -0.029 0.000 1.227 155 Y CB -0.684 37.553 38.460 -0.372 0.000 0.991 155 Y HN -0.232 nan 8.280 nan 0.000 0.545 156 F N -1.388 118.762 119.950 0.333 0.000 2.473 156 F HA -0.034 4.489 4.527 -0.007 0.000 0.294 156 F C 2.249 178.226 175.800 0.295 0.000 1.103 156 F CA 1.401 59.577 58.000 0.293 0.000 1.442 156 F CB -0.443 38.839 39.000 0.470 0.000 1.097 156 F HN -0.160 nan 8.300 nan 0.000 0.547 157 T N -0.543 114.328 114.554 0.528 0.000 3.067 157 T HA -0.131 4.218 4.350 -0.002 0.000 0.257 157 T C 1.795 176.641 174.700 0.243 0.000 1.105 157 T CA 0.208 62.538 62.100 0.384 0.000 1.104 157 T CB -0.302 68.769 68.868 0.339 0.000 0.925 157 T HN 0.445 nan 8.240 nan 0.000 0.498 158 W N 2.684 124.076 121.300 0.155 0.000 2.338 158 W HA -0.111 4.549 4.660 -0.001 0.000 0.304 158 W C -1.698 174.811 176.519 -0.016 0.000 1.212 158 W CA 1.107 58.518 57.345 0.110 0.000 1.264 158 W CB -1.209 28.418 29.460 0.278 0.000 1.142 158 W HN 0.255 nan 8.180 nan 0.000 0.512 159 P HA -0.242 nan 4.420 nan 0.000 0.217 159 P C 2.038 179.204 177.300 -0.223 0.000 1.151 159 P CA 1.945 65.001 63.100 -0.075 0.000 0.849 159 P CB -0.489 31.235 31.700 0.040 0.000 0.787 160 L N -1.283 119.758 121.223 -0.303 0.000 2.068 160 L HA -0.084 4.255 4.340 -0.002 0.000 0.204 160 L C 2.207 178.739 176.870 -0.564 0.000 1.076 160 L CA 1.351 55.853 54.840 -0.563 0.000 0.753 160 L CB -0.485 41.099 42.059 -0.792 0.000 0.910 160 L HN -0.122 nan 8.230 nan 0.000 0.439 161 I N -0.080 120.166 120.570 -0.540 0.000 2.335 161 I HA -0.268 3.901 4.170 -0.002 0.000 0.251 161 I C 2.523 178.218 176.117 -0.704 0.000 1.129 161 I CA 1.154 62.102 61.300 -0.587 0.000 1.402 161 I CB -0.448 37.195 38.000 -0.595 0.000 1.069 161 I HN 0.279 nan 8.210 nan 0.000 0.424 162 A N 0.453 122.749 122.820 -0.873 0.000 2.030 162 A HA 0.195 4.514 4.320 -0.002 0.000 0.215 162 A C 2.547 179.944 177.584 -0.312 0.000 1.164 162 A CA 0.937 52.562 52.037 -0.687 0.000 0.697 162 A CB -0.462 18.052 19.000 -0.811 0.000 0.827 162 A HN 0.350 nan 8.150 nan 0.000 0.457 163 A N 0.302 122.969 122.820 -0.255 0.000 1.903 163 A HA -0.270 4.049 4.320 -0.002 0.000 0.219 163 A C 1.727 179.297 177.584 -0.023 0.000 1.191 163 A CA 2.286 54.269 52.037 -0.091 0.000 0.638 163 A CB -0.570 18.409 19.000 -0.035 0.000 0.823 163 A HN 0.433 nan 8.150 nan 0.000 0.451 164 D N -3.108 117.290 120.400 -0.002 0.000 2.340 164 D HA 0.357 4.995 4.640 -0.002 0.000 0.217 164 D C 0.966 177.267 176.300 0.002 0.000 1.081 164 D CA 1.145 55.165 54.000 0.034 0.000 0.842 164 D CB 0.226 41.098 40.800 0.121 0.000 0.934 164 D HN 0.482 nan 8.370 nan 0.000 0.511 165 G N -1.256 107.528 108.800 -0.028 0.000 3.110 165 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.205 165 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.205 165 G C 0.788 175.719 174.900 0.052 0.000 1.019 165 G CA -0.204 44.912 45.100 0.027 0.000 0.826 165 G HN 0.456 nan 8.290 nan 0.000 0.481 166 G N 0.541 109.275 108.800 -0.109 0.000 2.484 166 G HA2 0.587 4.546 3.960 -0.002 0.000 0.235 166 G HA3 0.587 4.546 3.960 -0.002 0.000 0.235 166 G C -0.244 174.641 174.900 -0.025 0.000 1.282 166 G CA 0.850 45.836 45.100 -0.190 0.000 0.857 166 G HN 1.502 nan 8.290 nan 0.000 0.571 167 Y N -1.655 118.723 120.300 0.131 0.000 2.609 167 Y HA 0.715 5.270 4.550 0.009 0.000 0.336 167 Y C 0.639 176.740 175.900 0.334 0.000 1.129 167 Y CA -0.800 57.484 58.100 0.308 0.000 1.040 167 Y CB 0.789 39.352 38.460 0.172 0.000 1.310 167 Y HN 0.670 nan 8.280 nan 0.000 0.460 168 A N 1.474 124.465 122.820 0.285 0.000 1.838 168 A HA 0.336 4.654 4.320 -0.002 0.000 0.215 168 A C -0.318 176.863 177.584 -0.672 0.000 1.273 168 A CA 1.136 52.775 52.037 -0.662 0.000 0.602 168 A CB -0.526 17.806 19.000 -1.114 0.000 0.934 168 A HN 0.573 nan 8.150 nan 0.000 0.461 169 F N -1.245 118.829 119.950 0.206 0.000 2.563 169 F HA 0.451 4.982 4.527 0.007 0.000 0.316 169 F C 0.181 176.257 175.800 0.460 0.000 1.076 169 F CA -0.957 57.239 58.000 0.326 0.000 0.921 169 F CB 1.617 40.723 39.000 0.176 0.000 1.209 169 F HN 0.064 nan 8.300 nan 0.000 0.462 170 K N 2.469 123.176 120.400 0.513 0.000 2.315 170 K HA 0.075 4.394 4.320 -0.002 0.000 0.291 170 K C -1.264 175.447 176.600 0.186 0.000 1.074 170 K CA -0.230 56.161 56.287 0.173 0.000 0.936 170 K CB 0.068 32.637 32.500 0.114 0.000 1.049 170 K HN 0.727 nan 8.250 nan 0.000 0.471 171 Y N 4.178 124.487 120.300 0.016 0.000 2.584 171 Y HA 0.079 4.627 4.550 -0.004 0.000 0.351 171 Y C -0.531 175.279 175.900 -0.151 0.000 1.030 171 Y CA 0.295 58.273 58.100 -0.203 0.000 1.332 171 Y CB 0.436 38.720 38.460 -0.293 0.000 1.148 171 Y HN 0.639 nan 8.280 nan 0.000 0.528 172 E N 4.978 124.942 120.200 -0.393 0.000 2.321 172 E HA 0.261 4.610 4.350 -0.002 0.000 0.278 172 E C -0.760 175.651 176.600 -0.314 0.000 0.902 172 E CA -0.658 55.605 56.400 -0.229 0.000 0.758 172 E CB 0.780 30.422 29.700 -0.098 0.000 1.213 172 E HN 0.743 nan 8.360 nan 0.000 0.426 173 N N 2.455 121.036 118.700 -0.199 0.000 2.754 173 N HA -0.190 4.548 4.740 -0.002 0.000 0.248 173 N C 0.406 175.777 175.510 -0.233 0.000 1.093 173 N CA 1.365 54.319 53.050 -0.160 0.000 0.699 173 N CB -1.586 36.827 38.487 -0.123 0.000 1.016 173 N HN 0.973 nan 8.380 nan 0.000 0.552 174 G N -0.754 107.842 108.800 -0.339 0.000 2.179 174 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.257 174 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.257 174 G C -0.086 174.475 174.900 -0.566 0.000 1.010 174 G CA 1.257 46.162 45.100 -0.325 0.000 0.736 174 G HN 0.976 nan 8.290 nan 0.000 0.513 175 K N -1.676 118.178 120.400 -0.909 0.000 2.557 175 K HA 0.650 4.969 4.320 -0.002 0.000 0.261 175 K C -0.452 175.743 176.600 -0.675 0.000 0.932 175 K CA -1.327 54.574 56.287 -0.643 0.000 0.829 175 K CB 0.978 33.310 32.500 -0.279 0.000 1.358 175 K HN 0.020 nan 8.250 nan 0.000 0.430 176 Y N 0.822 120.972 120.300 -0.250 0.000 2.357 176 Y HA 0.214 4.762 4.550 -0.002 0.000 0.340 176 Y C 0.307 176.160 175.900 -0.079 0.000 1.260 176 Y CA 0.308 58.353 58.100 -0.091 0.000 1.425 176 Y CB 0.725 39.158 38.460 -0.044 0.000 1.326 176 Y HN 0.661 nan 8.280 nan 0.000 0.580 177 D N 2.844 123.360 120.400 0.193 0.000 2.453 177 D HA 0.130 4.768 4.640 -0.002 0.000 0.238 177 D C 0.692 177.130 176.300 0.230 0.000 1.088 177 D CA -0.369 53.719 54.000 0.147 0.000 0.854 177 D CB 0.813 41.699 40.800 0.142 0.000 1.076 177 D HN 0.490 nan 8.370 nan 0.000 0.533 178 I N 1.246 121.875 120.570 0.099 0.000 2.830 178 I HA -0.042 4.127 4.170 -0.002 0.000 0.263 178 I C 0.986 177.255 176.117 0.254 0.000 1.230 178 I CA 0.736 62.117 61.300 0.136 0.000 1.480 178 I CB -0.449 37.526 38.000 -0.043 0.000 1.095 178 I HN 0.065 nan 8.210 nan 0.000 0.455 179 K N 1.102 121.621 120.400 0.198 0.000 2.243 179 K HA -0.018 4.301 4.320 -0.002 0.000 0.201 179 K C 0.386 177.117 176.600 0.217 0.000 1.051 179 K CA 0.561 56.963 56.287 0.192 0.000 0.970 179 K CB -0.136 32.458 32.500 0.157 0.000 0.755 179 K HN 0.244 nan 8.250 nan 0.000 0.465 180 D N 0.963 121.515 120.400 0.253 0.000 2.499 180 D HA 0.109 4.747 4.640 -0.002 0.000 0.225 180 D C -1.213 175.294 176.300 0.346 0.000 1.124 180 D CA -0.327 53.837 54.000 0.274 0.000 0.938 180 D CB 0.437 41.395 40.800 0.264 0.000 1.014 180 D HN -0.273 nan 8.370 nan 0.000 0.517 181 V N 2.274 122.313 119.914 0.209 0.000 2.481 181 V HA 0.615 4.733 4.120 -0.002 0.000 0.286 181 V C 1.362 177.334 176.094 -0.204 0.000 1.042 181 V CA -0.718 61.599 62.300 0.030 0.000 0.928 181 V CB 1.882 33.723 31.823 0.029 0.000 0.986 181 V HN 0.597 nan 8.190 nan 0.000 0.462 182 G N 1.925 110.279 108.800 -0.744 0.000 4.098 182 G HA2 0.309 4.267 3.960 -0.002 0.000 0.300 182 G HA3 0.309 4.267 3.960 -0.002 0.000 0.300 182 G C 0.712 175.307 174.900 -0.509 0.000 1.187 182 G CA 0.455 44.853 45.100 -1.171 0.000 0.964 182 G HN 0.813 nan 8.290 nan 0.000 0.559 183 V N -2.151 117.661 119.914 -0.170 0.000 3.608 183 V HA 0.131 4.250 4.120 -0.002 0.000 0.269 183 V C 1.175 177.243 176.094 -0.042 0.000 1.245 183 V CA 1.182 63.478 62.300 -0.006 0.000 1.138 183 V CB 0.358 32.256 31.823 0.124 0.000 0.841 183 V HN 0.331 nan 8.190 nan 0.000 0.451 184 D N 0.891 121.254 120.400 -0.062 0.000 2.479 184 D HA 0.051 4.690 4.640 -0.002 0.000 0.218 184 D C 0.390 176.672 176.300 -0.031 0.000 1.177 184 D CA -0.226 53.756 54.000 -0.030 0.000 0.830 184 D CB -0.430 40.368 40.800 -0.003 0.000 1.014 184 D HN 0.636 nan 8.370 nan 0.000 0.503 185 N N 0.566 119.231 118.700 -0.057 0.000 2.379 185 N HA 0.226 4.964 4.740 -0.002 0.000 0.260 185 N C 1.332 176.835 175.510 -0.011 0.000 1.254 185 N CA 0.165 53.204 53.050 -0.019 0.000 0.958 185 N CB 0.548 39.035 38.487 0.000 0.000 1.208 185 N HN -0.093 nan 8.380 nan 0.000 0.532 186 A N -0.113 122.714 122.820 0.011 0.000 1.908 186 A HA -0.044 4.274 4.320 -0.002 0.000 0.218 186 A C 2.038 179.627 177.584 0.009 0.000 1.181 186 A CA 2.101 54.146 52.037 0.013 0.000 0.627 186 A CB -1.692 17.320 19.000 0.020 0.000 0.818 186 A HN 0.830 nan 8.150 nan 0.000 0.445 187 G N -0.849 107.954 108.800 0.006 0.000 2.422 187 G HA2 0.044 4.002 3.960 -0.002 0.000 0.218 187 G HA3 0.044 4.002 3.960 -0.002 0.000 0.218 187 G C 1.687 176.556 174.900 -0.052 0.000 1.146 187 G CA 1.364 46.462 45.100 -0.002 0.000 0.769 187 G HN 0.806 nan 8.290 nan 0.000 0.547 188 A N 0.736 123.500 122.820 -0.093 0.000 1.929 188 A HA 0.104 4.423 4.320 -0.002 0.000 0.216 188 A C 2.293 179.813 177.584 -0.108 0.000 1.176 188 A CA 1.728 53.670 52.037 -0.159 0.000 0.628 188 A CB -0.250 18.650 19.000 -0.166 0.000 0.816 188 A HN 0.354 nan 8.150 nan 0.000 0.444 189 K N -0.080 120.289 120.400 -0.052 0.000 2.057 189 K HA -0.044 4.275 4.320 -0.002 0.000 0.207 189 K C 2.318 178.917 176.600 -0.001 0.000 1.049 189 K CA 1.072 57.345 56.287 -0.023 0.000 0.931 189 K CB -0.351 32.147 32.500 -0.002 0.000 0.714 189 K HN 0.414 nan 8.250 nan 0.000 0.440 190 A N 1.392 124.230 122.820 0.030 0.000 1.917 190 A HA -0.152 4.166 4.320 -0.002 0.000 0.219 190 A C 2.415 180.057 177.584 0.097 0.000 1.182 190 A CA 2.151 54.261 52.037 0.122 0.000 0.633 190 A CB -1.281 17.824 19.000 0.175 0.000 0.819 190 A HN 0.452 nan 8.150 nan 0.000 0.448 191 G N -0.538 108.201 108.800 -0.102 0.000 2.404 191 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.215 191 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.215 191 G C 1.480 176.194 174.900 -0.310 0.000 1.174 191 G CA 1.087 45.921 45.100 -0.444 0.000 0.780 191 G HN 0.498 nan 8.290 nan 0.000 0.537 192 L N 1.058 122.175 121.223 -0.177 0.000 2.083 192 L HA 0.022 4.361 4.340 -0.002 0.000 0.209 192 L C 2.862 179.695 176.870 -0.062 0.000 1.083 192 L CA 2.412 57.185 54.840 -0.112 0.000 0.752 192 L CB -0.952 41.065 42.059 -0.069 0.000 0.899 192 L HN 0.179 nan 8.230 nan 0.000 0.433 193 T N -0.437 114.109 114.554 -0.013 0.000 2.684 193 T HA -0.243 4.105 4.350 -0.002 0.000 0.267 193 T C 1.624 176.367 174.700 0.071 0.000 1.036 193 T CA 1.926 64.049 62.100 0.039 0.000 1.148 193 T CB -0.584 68.332 68.868 0.080 0.000 0.863 193 T HN 0.404 nan 8.240 nan 0.000 0.436 194 F N 1.554 121.467 119.950 -0.061 0.000 2.126 194 F HA -0.071 4.446 4.527 -0.017 0.000 0.299 194 F C 2.016 177.784 175.800 -0.053 0.000 1.096 194 F CA 0.844 58.825 58.000 -0.033 0.000 1.255 194 F CB -0.693 38.225 39.000 -0.137 0.000 0.997 194 F HN 0.061 nan 8.300 nan 0.000 0.479 195 L N -0.444 120.628 121.223 -0.252 0.000 2.083 195 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 195 L C 2.134 178.903 176.870 -0.169 0.000 1.083 195 L CA 1.372 56.058 54.840 -0.257 0.000 0.752 195 L CB -0.517 41.459 42.059 -0.139 0.000 0.899 195 L HN 0.035 nan 8.230 nan 0.000 0.433 196 V N -0.624 119.227 119.914 -0.106 0.000 2.515 196 V HA -0.237 3.881 4.120 -0.002 0.000 0.250 196 V C 2.110 178.167 176.094 -0.062 0.000 1.058 196 V CA 1.696 63.957 62.300 -0.065 0.000 1.064 196 V CB -0.813 30.989 31.823 -0.034 0.000 0.675 196 V HN 0.439 nan 8.190 nan 0.000 0.461 197 D N 0.303 120.661 120.400 -0.070 0.000 2.144 197 D HA -0.110 4.529 4.640 -0.002 0.000 0.199 197 D C 2.143 178.423 176.300 -0.033 0.000 0.984 197 D CA 1.084 55.064 54.000 -0.033 0.000 0.834 197 D CB -0.197 40.613 40.800 0.017 0.000 0.955 197 D HN 0.335 nan 8.370 nan 0.000 0.465 198 L N 0.430 121.583 121.223 -0.118 0.000 2.042 198 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 198 L C 2.486 179.374 176.870 0.029 0.000 1.076 198 L CA 0.882 55.722 54.840 -0.001 0.000 0.749 198 L CB -0.239 41.752 42.059 -0.113 0.000 0.893 198 L HN 0.042 nan 8.230 nan 0.000 0.432 199 I N -0.636 119.913 120.570 -0.036 0.000 2.202 199 I HA -0.283 3.886 4.170 -0.002 0.000 0.242 199 I C 2.464 178.548 176.117 -0.054 0.000 1.091 199 I CA 1.344 62.617 61.300 -0.044 0.000 1.368 199 I CB -0.266 37.703 38.000 -0.053 0.000 1.058 199 I HN 0.178 nan 8.210 nan 0.000 0.410 200 K N 0.639 121.011 120.400 -0.047 0.000 2.097 200 K HA -0.121 4.198 4.320 -0.002 0.000 0.206 200 K C 1.210 177.764 176.600 -0.077 0.000 1.049 200 K CA 1.142 57.401 56.287 -0.047 0.000 0.933 200 K CB -0.216 32.268 32.500 -0.027 0.000 0.717 200 K HN 0.248 nan 8.250 nan 0.000 0.442 201 N N 1.143 119.781 118.700 -0.104 0.000 2.421 201 N HA -0.014 4.725 4.740 -0.002 0.000 0.201 201 N C -0.605 174.648 175.510 -0.429 0.000 1.198 201 N CA 0.380 53.294 53.050 -0.226 0.000 0.838 201 N CB 0.385 38.763 38.487 -0.182 0.000 1.011 201 N HN -0.021 nan 8.380 nan 0.000 0.463 202 K N -0.502 119.750 120.400 -0.248 0.000 3.069 202 K HA -0.199 4.120 4.320 -0.002 0.000 0.267 202 K C 0.339 176.816 176.600 -0.205 0.000 1.082 202 K CA 0.488 56.658 56.287 -0.194 0.000 0.782 202 K CB -1.866 30.542 32.500 -0.154 0.000 1.230 202 K HN 0.448 nan 8.250 nan 0.000 0.488 203 H N -1.240 117.820 119.070 -0.017 0.000 2.497 203 H HA 0.268 4.820 4.556 -0.007 0.000 0.282 203 H C 0.602 175.925 175.328 -0.010 0.000 1.003 203 H CA 0.847 56.892 56.048 -0.005 0.000 1.307 203 H CB 0.349 30.109 29.762 -0.003 0.000 1.437 203 H HN 0.254 nan 8.280 nan 0.000 0.544 204 M N 0.097 119.737 119.600 0.066 0.000 2.531 204 M HA 0.224 4.702 4.480 -0.002 0.000 0.286 204 M C -0.588 175.687 176.300 -0.042 0.000 1.232 204 M CA -0.565 54.734 55.300 -0.002 0.000 0.877 204 M CB 3.113 35.689 32.600 -0.040 0.000 1.726 204 M HN -0.085 nan 8.290 nan 0.000 0.463 205 N N 0.346 119.009 118.700 -0.062 0.000 2.479 205 N HA 0.368 5.106 4.740 -0.002 0.000 0.285 205 N C 0.306 175.769 175.510 -0.079 0.000 1.075 205 N CA 0.149 53.162 53.050 -0.061 0.000 0.967 205 N CB 2.018 40.473 38.487 -0.053 0.000 1.137 205 N HN 0.820 nan 8.380 nan 0.000 0.472 206 A N 2.128 124.911 122.820 -0.062 0.000 2.015 206 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 206 A C 0.734 178.283 177.584 -0.059 0.000 1.163 206 A CA 1.437 53.437 52.037 -0.061 0.000 0.646 206 A CB -0.159 18.816 19.000 -0.042 0.000 0.806 206 A HN 0.773 nan 8.150 nan 0.000 0.448 207 D N -1.217 119.153 120.400 -0.050 0.000 2.615 207 D HA 0.156 4.794 4.640 -0.002 0.000 0.236 207 D C -0.298 175.973 176.300 -0.048 0.000 1.233 207 D CA -0.110 53.866 54.000 -0.040 0.000 0.829 207 D CB -0.788 39.998 40.800 -0.024 0.000 1.024 207 D HN -0.009 nan 8.370 nan 0.000 0.490 208 T N 1.582 116.088 114.554 -0.080 0.000 2.761 208 T HA 0.324 4.672 4.350 -0.002 0.000 0.296 208 T C -0.107 174.539 174.700 -0.091 0.000 0.934 208 T CA -0.421 61.625 62.100 -0.090 0.000 1.091 208 T CB 0.869 69.656 68.868 -0.134 0.000 0.896 208 T HN 0.366 nan 8.240 nan 0.000 0.515 209 D N 1.435 121.805 120.400 -0.050 0.000 2.588 209 D HA 0.152 4.790 4.640 -0.002 0.000 0.268 209 D C 1.155 177.440 176.300 -0.025 0.000 1.176 209 D CA -0.935 53.054 54.000 -0.018 0.000 1.080 209 D CB 0.163 40.984 40.800 0.035 0.000 1.186 209 D HN 0.355 nan 8.370 nan 0.000 0.619 210 Y N 0.271 120.522 120.300 -0.081 0.000 2.114 210 Y HA -0.236 4.311 4.550 -0.004 0.000 0.282 210 Y C 2.312 178.200 175.900 -0.019 0.000 1.165 210 Y CA 2.558 60.613 58.100 -0.076 0.000 1.148 210 Y CB -0.273 38.181 38.460 -0.010 0.000 0.972 210 Y HN 0.323 nan 8.280 nan 0.000 0.504 211 S N 0.169 115.951 115.700 0.136 0.000 2.371 211 S HA -0.127 4.342 4.470 -0.002 0.000 0.224 211 S C 1.916 176.512 174.600 -0.006 0.000 1.029 211 S CA 1.225 59.473 58.200 0.081 0.000 0.978 211 S CB -0.310 62.965 63.200 0.125 0.000 0.833 211 S HN 0.373 nan 8.310 nan 0.000 0.466 212 I N 2.361 122.926 120.570 -0.009 0.000 2.163 212 I HA -0.181 3.988 4.170 -0.002 0.000 0.243 212 I C 2.725 178.818 176.117 -0.039 0.000 1.085 212 I CA 1.378 62.666 61.300 -0.019 0.000 1.347 212 I CB -1.817 36.169 38.000 -0.022 0.000 1.044 212 I HN 0.233 nan 8.210 nan 0.000 0.408 213 A N 0.539 123.309 122.820 -0.083 0.000 1.858 213 A HA -0.258 4.061 4.320 -0.002 0.000 0.216 213 A C 2.398 179.935 177.584 -0.079 0.000 1.190 213 A CA 1.926 53.910 52.037 -0.087 0.000 0.617 213 A CB -0.784 18.127 19.000 -0.149 0.000 0.827 213 A HN 0.523 nan 8.150 nan 0.000 0.443 214 E N -0.087 120.002 120.200 -0.184 0.000 2.058 214 E HA -0.150 4.198 4.350 -0.002 0.000 0.194 214 E C 2.111 178.706 176.600 -0.008 0.000 0.997 214 E CA 1.321 57.632 56.400 -0.148 0.000 0.801 214 E CB -0.324 29.232 29.700 -0.239 0.000 0.746 214 E HN 0.508 nan 8.360 nan 0.000 0.450 215 A N 1.305 124.121 122.820 -0.007 0.000 1.883 215 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 215 A C 2.470 180.071 177.584 0.028 0.000 1.186 215 A CA 2.140 54.188 52.037 0.018 0.000 0.624 215 A CB -1.079 17.930 19.000 0.013 0.000 0.822 215 A HN 0.462 nan 8.150 nan 0.000 0.444 216 A N -1.091 121.747 122.820 0.029 0.000 1.873 216 A HA -0.128 4.190 4.320 -0.002 0.000 0.218 216 A C 2.114 179.729 177.584 0.052 0.000 1.193 216 A CA 1.850 53.907 52.037 0.033 0.000 0.629 216 A CB -0.866 18.157 19.000 0.037 0.000 0.826 216 A HN 0.745 nan 8.150 nan 0.000 0.447 217 F N 1.096 121.023 119.950 -0.040 0.000 2.102 217 F HA -0.184 4.341 4.527 -0.003 0.000 0.298 217 F C 1.975 177.747 175.800 -0.045 0.000 1.105 217 F CA 2.161 60.139 58.000 -0.037 0.000 1.239 217 F CB -0.561 38.410 39.000 -0.049 0.000 0.991 217 F HN 0.322 nan 8.300 nan 0.000 0.474 218 N N -0.232 118.570 118.700 0.171 0.000 2.223 218 N HA -0.151 4.587 4.740 -0.002 0.000 0.185 218 N C 1.201 176.690 175.510 -0.036 0.000 1.016 218 N CA 0.879 53.971 53.050 0.070 0.000 0.863 218 N CB -0.040 38.494 38.487 0.078 0.000 0.983 218 N HN 0.140 nan 8.380 nan 0.000 0.429 219 K N 0.011 120.388 120.400 -0.039 0.000 2.444 219 K HA 0.114 4.433 4.320 -0.002 0.000 0.193 219 K C 0.755 177.303 176.600 -0.085 0.000 1.024 219 K CA 0.308 56.567 56.287 -0.047 0.000 1.077 219 K CB 0.509 32.995 32.500 -0.023 0.000 0.833 219 K HN 0.263 nan 8.250 nan 0.000 0.517 220 G N 2.266 110.970 108.800 -0.159 0.000 2.176 220 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.252 220 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.252 220 G C 0.392 175.215 174.900 -0.128 0.000 1.024 220 G CA 0.316 45.299 45.100 -0.196 0.000 0.755 220 G HN 0.450 nan 8.290 nan 0.000 0.507 221 E N -0.860 119.284 120.200 -0.092 0.000 2.479 221 E HA 0.152 4.501 4.350 -0.002 0.000 0.193 221 E C 0.818 177.401 176.600 -0.027 0.000 1.049 221 E CA 0.817 57.190 56.400 -0.045 0.000 0.870 221 E CB 0.663 30.350 29.700 -0.022 0.000 0.944 221 E HN 0.341 nan 8.360 nan 0.000 0.492 222 T N -1.353 113.175 114.554 -0.044 0.000 2.956 222 T HA 0.433 4.782 4.350 -0.002 0.000 0.312 222 T C 0.336 175.033 174.700 -0.005 0.000 1.151 222 T CA -0.086 62.023 62.100 0.016 0.000 1.024 222 T CB 1.658 70.579 68.868 0.089 0.000 1.140 222 T HN -0.048 nan 8.240 nan 0.000 0.473 223 A N 4.466 127.315 122.820 0.048 0.000 1.933 223 A HA 0.307 4.626 4.320 -0.002 0.000 0.218 223 A C 0.912 178.638 177.584 0.236 0.000 1.175 223 A CA 1.126 53.209 52.037 0.076 0.000 0.628 223 A CB -0.309 18.731 19.000 0.066 0.000 0.814 223 A HN 0.758 nan 8.150 nan 0.000 0.444 224 M N -3.092 116.689 119.600 0.302 0.000 2.664 224 M HA 0.537 5.016 4.480 -0.002 0.000 0.279 224 M C -0.631 175.858 176.300 0.314 0.000 1.275 224 M CA -0.339 55.185 55.300 0.373 0.000 0.829 224 M CB 2.473 35.177 32.600 0.173 0.000 1.727 224 M HN 0.057 nan 8.290 nan 0.000 0.459 225 T N 0.532 115.141 114.554 0.091 0.000 2.802 225 T HA 0.702 5.051 4.350 -0.002 0.000 0.311 225 T C -2.116 172.530 174.700 -0.090 0.000 1.405 225 T CA -0.570 61.514 62.100 -0.025 0.000 1.016 225 T CB 1.439 70.153 68.868 -0.256 0.000 1.352 225 T HN 0.580 nan 8.240 nan 0.000 0.498 226 I N 3.865 124.416 120.570 -0.031 0.000 2.410 226 I HA 0.533 4.702 4.170 -0.002 0.000 0.286 226 I C -0.387 175.830 176.117 0.165 0.000 1.009 226 I CA -0.722 60.573 61.300 -0.008 0.000 1.111 226 I CB 1.533 39.456 38.000 -0.128 0.000 1.262 226 I HN 0.482 nan 8.210 nan 0.000 0.443 227 N N 3.032 121.774 118.700 0.070 0.000 2.825 227 N HA 0.531 5.270 4.740 -0.002 0.000 0.253 227 N C -0.592 174.756 175.510 -0.270 0.000 1.426 227 N CA -0.339 52.753 53.050 0.070 0.000 0.851 227 N CB 2.402 40.836 38.487 -0.089 0.000 1.470 227 N HN 0.604 nan 8.380 nan 0.000 0.517 228 G N 0.166 108.448 108.800 -0.864 0.000 2.557 228 G HA2 0.371 4.330 3.960 -0.002 0.000 0.292 228 G HA3 0.371 4.330 3.960 -0.002 0.000 0.292 228 G C -1.769 172.163 174.900 -1.614 0.000 1.237 228 G CA -0.965 43.244 45.100 -1.485 0.000 0.978 228 G HN 0.357 nan 8.290 nan 0.000 0.498 229 P HA -0.123 nan 4.420 nan 0.000 0.216 229 P C 1.409 177.873 177.300 -1.394 0.000 1.150 229 P CA 1.741 63.673 63.100 -1.946 0.000 0.837 229 P CB -0.035 30.975 31.700 -1.151 0.000 0.786 230 W N -0.237 120.734 121.300 -0.549 0.000 2.424 230 W HA 0.014 4.671 4.660 -0.005 0.000 0.264 230 W C 1.720 178.110 176.519 -0.215 0.000 1.229 230 W CA 0.884 58.041 57.345 -0.312 0.000 1.208 230 W CB -1.812 27.525 29.460 -0.205 0.000 1.127 230 W HN -0.128 nan 8.180 nan 0.000 0.588 231 A N -0.136 122.312 122.820 -0.620 0.000 2.132 231 A HA 0.066 4.384 4.320 -0.002 0.000 0.213 231 A C 1.500 179.029 177.584 -0.092 0.000 1.154 231 A CA 0.627 52.514 52.037 -0.250 0.000 0.753 231 A CB -1.115 17.699 19.000 -0.311 0.000 0.826 231 A HN 0.405 nan 8.150 nan 0.000 0.469 232 W N 0.890 122.084 121.300 -0.178 0.000 2.392 232 W HA -0.073 4.585 4.660 -0.003 0.000 0.279 232 W C 2.261 178.732 176.519 -0.081 0.000 1.225 232 W CA 0.730 57.988 57.345 -0.145 0.000 1.233 232 W CB -1.522 27.946 29.460 0.013 0.000 1.122 232 W HN 0.334 nan 8.180 nan 0.000 0.561 233 S N 0.605 116.402 115.700 0.162 0.000 2.356 233 S HA -0.204 4.265 4.470 -0.002 0.000 0.223 233 S C 1.504 176.143 174.600 0.065 0.000 1.032 233 S CA 1.789 60.056 58.200 0.111 0.000 1.005 233 S CB -0.591 62.650 63.200 0.070 0.000 0.867 233 S HN 0.363 nan 8.310 nan 0.000 0.449 234 N N 1.242 119.967 118.700 0.042 0.000 2.244 234 N HA 0.054 4.793 4.740 -0.002 0.000 0.183 234 N C 1.525 177.042 175.510 0.010 0.000 1.016 234 N CA 0.981 54.050 53.050 0.031 0.000 0.866 234 N CB -0.282 38.230 38.487 0.041 0.000 0.980 234 N HN 0.389 nan 8.380 nan 0.000 0.430 235 I N 0.470 121.012 120.570 -0.047 0.000 2.353 235 I HA -0.167 4.001 4.170 -0.002 0.000 0.248 235 I C 1.341 177.441 176.117 -0.029 0.000 1.119 235 I CA 0.900 62.124 61.300 -0.127 0.000 1.417 235 I CB -0.234 37.452 38.000 -0.524 0.000 1.078 235 I HN 0.088 nan 8.210 nan 0.000 0.421 236 D N 0.824 121.259 120.400 0.058 0.000 2.144 236 D HA -0.136 4.503 4.640 -0.002 0.000 0.199 236 D C 2.163 178.522 176.300 0.100 0.000 0.984 236 D CA 1.603 55.703 54.000 0.166 0.000 0.834 236 D CB -0.114 40.790 40.800 0.174 0.000 0.955 236 D HN 0.309 nan 8.370 nan 0.000 0.465 237 T N -0.002 114.592 114.554 0.066 0.000 2.942 237 T HA -0.088 4.261 4.350 -0.002 0.000 0.265 237 T C 2.041 176.765 174.700 0.040 0.000 1.062 237 T CA 1.176 63.305 62.100 0.049 0.000 1.139 237 T CB -0.080 68.812 68.868 0.040 0.000 0.883 237 T HN 0.174 nan 8.240 nan 0.000 0.468 238 S N 1.107 116.828 115.700 0.036 0.000 2.507 238 S HA -0.025 4.444 4.470 -0.002 0.000 0.235 238 S C 0.907 175.523 174.600 0.027 0.000 0.988 238 S CA 0.391 58.606 58.200 0.026 0.000 0.944 238 S CB -0.368 62.845 63.200 0.021 0.000 0.762 238 S HN 0.223 nan 8.310 nan 0.000 0.526 239 K N 0.146 120.576 120.400 0.050 0.000 3.069 239 K HA -0.101 4.218 4.320 -0.002 0.000 0.267 239 K C -0.564 176.067 176.600 0.053 0.000 1.082 239 K CA 0.483 56.803 56.287 0.055 0.000 0.782 239 K CB -2.626 29.893 32.500 0.032 0.000 1.230 239 K HN 0.466 nan 8.250 nan 0.000 0.488 240 V N 1.622 121.580 119.914 0.073 0.000 2.498 240 V HA 0.101 4.220 4.120 -0.002 0.000 0.279 240 V C 0.936 177.130 176.094 0.166 0.000 1.048 240 V CA -0.706 61.624 62.300 0.051 0.000 0.967 240 V CB 1.474 33.273 31.823 -0.039 0.000 0.988 240 V HN 0.220 nan 8.190 nan 0.000 0.473 241 N N 5.039 123.781 118.700 0.069 0.000 2.421 241 N HA 0.131 4.870 4.740 -0.002 0.000 0.260 241 N C -0.778 174.767 175.510 0.057 0.000 1.173 241 N CA -0.016 53.053 53.050 0.032 0.000 0.960 241 N CB -0.191 38.285 38.487 -0.018 0.000 1.273 241 N HN 0.597 nan 8.380 nan 0.000 0.497 242 Y N 0.580 120.816 120.300 -0.106 0.000 2.650 242 Y HA 0.906 5.455 4.550 -0.002 0.000 0.331 242 Y C 0.261 175.943 175.900 -0.363 0.000 1.082 242 Y CA -1.648 56.355 58.100 -0.162 0.000 1.171 242 Y CB 0.738 39.222 38.460 0.040 0.000 1.326 242 Y HN 0.260 nan 8.280 nan 0.000 0.513 243 G N 0.034 108.490 108.800 -0.574 0.000 2.667 243 G HA2 0.559 4.517 3.960 -0.002 0.000 0.298 243 G HA3 0.559 4.517 3.960 -0.002 0.000 0.298 243 G C -2.283 172.328 174.900 -0.482 0.000 1.377 243 G CA -1.018 43.636 45.100 -0.744 0.000 0.964 243 G HN 0.656 nan 8.290 nan 0.000 0.493 244 V N 1.052 120.780 119.914 -0.310 0.000 2.384 244 V HA 0.786 4.904 4.120 -0.002 0.000 0.287 244 V C 0.282 176.357 176.094 -0.031 0.000 1.020 244 V CA -0.359 61.852 62.300 -0.147 0.000 0.850 244 V CB 1.125 32.776 31.823 -0.287 0.000 0.987 244 V HN 0.901 nan 8.190 nan 0.000 0.436 245 T N 2.894 117.496 114.554 0.080 0.000 2.754 245 T HA 0.538 4.887 4.350 -0.002 0.000 0.296 245 T C -0.570 174.162 174.700 0.053 0.000 1.205 245 T CA -0.364 61.786 62.100 0.085 0.000 1.009 245 T CB 1.896 70.863 68.868 0.165 0.000 1.368 245 T HN 0.304 nan 8.240 nan 0.000 0.509 246 V N 2.977 122.907 119.914 0.027 0.000 2.814 246 V HA 0.115 4.233 4.120 -0.002 0.000 0.307 246 V C 0.691 176.780 176.094 -0.008 0.000 1.089 246 V CA 0.247 62.554 62.300 0.012 0.000 1.212 246 V CB -0.113 31.711 31.823 0.002 0.000 0.912 246 V HN 0.619 nan 8.190 nan 0.000 0.497 247 L N 7.156 128.380 121.223 0.000 0.000 2.461 247 L HA 0.264 4.602 4.340 -0.002 0.000 0.272 247 L C -1.716 175.130 176.870 -0.040 0.000 1.197 247 L CA -1.378 53.448 54.840 -0.024 0.000 0.836 247 L CB 0.280 42.372 42.059 0.054 0.000 1.105 247 L HN 0.502 nan 8.230 nan 0.000 0.477 248 P HA 0.052 nan 4.420 nan 0.000 0.269 248 P C -0.574 176.810 177.300 0.140 0.000 1.215 248 P CA -0.369 62.622 63.100 -0.183 0.000 0.780 248 P CB 0.480 31.815 31.700 -0.608 0.000 0.898 249 T N -1.005 113.650 114.554 0.167 0.000 2.874 249 T HA 0.519 4.868 4.350 -0.002 0.000 0.281 249 T C -0.675 174.264 174.700 0.398 0.000 0.994 249 T CA -0.473 61.773 62.100 0.243 0.000 1.015 249 T CB 0.531 69.456 68.868 0.095 0.000 1.028 249 T HN 0.261 nan 8.240 nan 0.000 0.523 250 F N 1.528 121.529 119.950 0.085 0.000 2.507 250 F HA 0.488 5.014 4.527 -0.000 0.000 0.328 250 F C 0.521 176.259 175.800 -0.104 0.000 1.136 250 F CA -1.175 56.786 58.000 -0.065 0.000 0.930 250 F CB 1.098 39.959 39.000 -0.231 0.000 1.166 250 F HN 0.889 nan 8.300 nan 0.000 0.436 251 K N 4.478 124.485 120.400 -0.655 0.000 3.071 251 K HA -0.204 4.114 4.320 -0.002 0.000 0.265 251 K C 0.935 177.400 176.600 -0.224 0.000 1.060 251 K CA 0.794 56.776 56.287 -0.508 0.000 0.767 251 K CB -1.574 30.588 32.500 -0.565 0.000 1.241 251 K HN 1.369 nan 8.250 nan 0.000 0.486 252 G N -0.458 108.256 108.800 -0.143 0.000 2.245 252 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.264 252 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.264 252 G C -0.060 174.820 174.900 -0.034 0.000 0.985 252 G CA 0.697 45.753 45.100 -0.073 0.000 0.625 252 G HN 0.355 nan 8.290 nan 0.000 0.536 253 Q N 1.381 121.169 119.800 -0.020 0.000 2.257 253 Q HA 0.377 4.716 4.340 -0.002 0.000 0.255 253 Q C -2.265 173.768 176.000 0.055 0.000 0.920 253 Q CA -1.744 54.066 55.803 0.012 0.000 0.927 253 Q CB 2.222 30.966 28.738 0.010 0.000 1.229 253 Q HN 0.346 nan 8.270 nan 0.000 0.433 254 P HA 0.011 nan 4.420 nan 0.000 0.269 254 P C -0.488 176.856 177.300 0.073 0.000 1.215 254 P CA -0.110 63.028 63.100 0.063 0.000 0.780 254 P CB 0.720 32.441 31.700 0.035 0.000 0.898 255 S N 1.526 117.292 115.700 0.109 0.000 2.528 255 S HA 0.131 4.599 4.470 -0.002 0.000 0.277 255 S C 0.299 174.921 174.600 0.037 0.000 1.297 255 S CA -0.301 57.954 58.200 0.091 0.000 1.052 255 S CB -0.105 63.217 63.200 0.203 0.000 0.917 255 S HN 0.260 nan 8.310 nan 0.000 0.492 256 K N 4.226 124.615 120.400 -0.019 0.000 2.356 256 K HA 0.277 4.596 4.320 -0.002 0.000 0.243 256 K C -2.480 174.134 176.600 0.023 0.000 1.072 256 K CA -1.701 54.581 56.287 -0.009 0.000 1.014 256 K CB 0.713 33.189 32.500 -0.041 0.000 1.523 256 K HN 0.397 nan 8.250 nan 0.000 0.455 257 P HA 0.022 nan 4.420 nan 0.000 0.274 257 P C -0.671 176.767 177.300 0.230 0.000 1.237 257 P CA -0.355 62.817 63.100 0.120 0.000 0.793 257 P CB 0.604 32.327 31.700 0.039 0.000 0.977 258 F N 1.457 121.552 119.950 0.241 0.000 2.404 258 F HA 0.108 4.633 4.527 -0.002 0.000 0.359 258 F C 0.415 176.360 175.800 0.242 0.000 1.134 258 F CA -0.776 57.384 58.000 0.267 0.000 1.160 258 F CB -0.043 39.142 39.000 0.307 0.000 1.186 258 F HN -0.039 nan 8.300 nan 0.000 0.526 259 V N 4.375 124.575 119.914 0.477 0.000 2.572 259 V HA 0.411 4.530 4.120 -0.002 0.000 0.291 259 V C 0.733 177.063 176.094 0.392 0.000 1.039 259 V CA -0.180 62.337 62.300 0.362 0.000 1.055 259 V CB 0.530 32.526 31.823 0.287 0.000 0.969 259 V HN 0.823 nan 8.190 nan 0.000 0.482 260 G N 3.377 112.374 108.800 0.328 0.000 2.495 260 G HA2 0.597 4.556 3.960 -0.002 0.000 0.318 260 G HA3 0.597 4.556 3.960 -0.002 0.000 0.318 260 G C -1.185 173.861 174.900 0.244 0.000 1.257 260 G CA -0.530 44.710 45.100 0.233 0.000 0.962 260 G HN 0.546 nan 8.290 nan 0.000 0.483 261 V N 2.940 123.099 119.914 0.407 0.000 2.350 261 V HA 0.229 4.347 4.120 -0.002 0.000 0.276 261 V C 0.235 176.349 176.094 0.033 0.000 1.028 261 V CA -0.772 61.640 62.300 0.187 0.000 0.860 261 V CB 1.111 32.971 31.823 0.060 0.000 0.990 261 V HN 0.692 nan 8.190 nan 0.000 0.453 262 L N 5.936 127.145 121.223 -0.023 0.000 2.534 262 L HA 0.259 4.597 4.340 -0.002 0.000 0.271 262 L C 0.413 177.255 176.870 -0.048 0.000 1.178 262 L CA 1.304 56.113 54.840 -0.051 0.000 0.907 262 L CB 0.438 42.499 42.059 0.003 0.000 1.164 262 L HN 0.751 nan 8.230 nan 0.000 0.482 263 S N 3.388 119.021 115.700 -0.112 0.000 2.568 263 S HA 0.881 5.350 4.470 -0.002 0.000 0.293 263 S C -0.673 173.880 174.600 -0.077 0.000 1.089 263 S CA -0.400 57.681 58.200 -0.197 0.000 0.945 263 S CB 1.852 64.669 63.200 -0.638 0.000 1.077 263 S HN 0.870 nan 8.310 nan 0.000 0.485 264 A N 1.411 124.181 122.820 -0.083 0.000 2.285 264 A HA 0.756 5.074 4.320 -0.002 0.000 0.310 264 A C 0.166 177.836 177.584 0.143 0.000 1.266 264 A CA -0.604 51.270 52.037 -0.272 0.000 0.832 264 A CB 0.289 19.014 19.000 -0.458 0.000 1.163 264 A HN 0.888 nan 8.150 nan 0.000 0.499 265 G N 1.449 110.356 108.800 0.178 0.000 2.420 265 G HA2 0.587 4.546 3.960 -0.002 0.000 0.331 265 G HA3 0.587 4.546 3.960 -0.002 0.000 0.331 265 G C -0.578 174.304 174.900 -0.029 0.000 1.168 265 G CA -0.626 44.563 45.100 0.149 0.000 0.936 265 G HN 0.671 nan 8.290 nan 0.000 0.479 266 I N 1.727 122.313 120.570 0.027 0.000 2.353 266 I HA 0.128 4.297 4.170 -0.002 0.000 0.293 266 I C 0.108 176.215 176.117 -0.016 0.000 0.992 266 I CA -0.980 60.321 61.300 0.001 0.000 1.268 266 I CB 1.495 39.529 38.000 0.056 0.000 1.387 266 I HN 0.317 nan 8.210 nan 0.000 0.478 267 N N 4.357 123.038 118.700 -0.031 0.000 2.454 267 N HA 0.043 4.782 4.740 -0.002 0.000 0.260 267 N C 0.825 176.329 175.510 -0.011 0.000 1.218 267 N CA 0.336 53.394 53.050 0.014 0.000 0.904 267 N CB 1.479 39.959 38.487 -0.012 0.000 1.065 267 N HN 0.774 nan 8.380 nan 0.000 0.462 268 A N 3.936 126.751 122.820 -0.009 0.000 1.972 268 A HA -0.061 4.258 4.320 -0.002 0.000 0.219 268 A C 1.659 179.220 177.584 -0.039 0.000 1.169 268 A CA 1.750 53.775 52.037 -0.019 0.000 0.635 268 A CB -0.632 18.355 19.000 -0.022 0.000 0.810 268 A HN 0.741 nan 8.150 nan 0.000 0.446 269 A N -0.576 122.205 122.820 -0.064 0.000 2.291 269 A HA 0.399 4.718 4.320 -0.002 0.000 0.220 269 A C 1.052 178.596 177.584 -0.067 0.000 1.262 269 A CA 0.540 52.534 52.037 -0.072 0.000 0.867 269 A CB -0.560 18.379 19.000 -0.101 0.000 0.888 269 A HN 0.328 nan 8.150 nan 0.000 0.487 270 S N 0.271 115.938 115.700 -0.056 0.000 2.489 270 S HA 0.421 4.890 4.470 -0.002 0.000 0.277 270 S C -1.694 172.883 174.600 -0.038 0.000 1.230 270 S CA -1.275 56.892 58.200 -0.055 0.000 1.053 270 S CB 0.910 64.078 63.200 -0.054 0.000 0.955 270 S HN 0.216 nan 8.310 nan 0.000 0.488 271 P HA 0.149 nan 4.420 nan 0.000 0.235 271 P C -0.243 177.046 177.300 -0.019 0.000 1.177 271 P CA 0.511 63.594 63.100 -0.028 0.000 0.785 271 P CB 0.016 31.697 31.700 -0.031 0.000 0.885 272 N N -0.505 118.181 118.700 -0.024 0.000 2.327 272 N HA 0.112 4.851 4.740 -0.002 0.000 0.231 272 N C 1.045 176.553 175.510 -0.004 0.000 1.130 272 N CA -0.221 52.821 53.050 -0.013 0.000 0.845 272 N CB -0.056 38.416 38.487 -0.026 0.000 1.073 272 N HN 0.036 nan 8.380 nan 0.000 0.496 273 K N 1.146 121.547 120.400 0.001 0.000 2.059 273 K HA -0.204 4.114 4.320 -0.002 0.000 0.212 273 K C 1.188 177.808 176.600 0.033 0.000 1.050 273 K CA 1.263 57.560 56.287 0.017 0.000 0.927 273 K CB -0.015 32.497 32.500 0.020 0.000 0.714 273 K HN 0.416 nan 8.250 nan 0.000 0.447 274 E N 0.653 120.874 120.200 0.034 0.000 2.268 274 E HA -0.110 4.239 4.350 -0.002 0.000 0.195 274 E C 2.072 178.711 176.600 0.065 0.000 0.995 274 E CA 0.572 56.999 56.400 0.045 0.000 0.836 274 E CB 0.007 29.730 29.700 0.038 0.000 0.763 274 E HN 0.296 nan 8.360 nan 0.000 0.491 275 L N 0.373 121.636 121.223 0.067 0.000 2.044 275 L HA -0.089 4.250 4.340 -0.002 0.000 0.205 275 L C 2.616 179.529 176.870 0.071 0.000 1.075 275 L CA 0.827 55.739 54.840 0.121 0.000 0.747 275 L CB -0.437 41.688 42.059 0.110 0.000 0.903 275 L HN 0.102 nan 8.230 nan 0.000 0.435 276 A N 0.291 123.114 122.820 0.006 0.000 1.908 276 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 276 A C 2.372 179.958 177.584 0.003 0.000 1.181 276 A CA 2.094 54.115 52.037 -0.026 0.000 0.627 276 A CB -0.490 18.500 19.000 -0.018 0.000 0.818 276 A HN 0.330 nan 8.150 nan 0.000 0.445 277 K N -0.718 119.696 120.400 0.023 0.000 2.097 277 K HA -0.187 4.132 4.320 -0.002 0.000 0.206 277 K C 1.948 178.520 176.600 -0.047 0.000 1.049 277 K CA 1.508 57.792 56.287 -0.006 0.000 0.933 277 K CB -0.101 32.433 32.500 0.056 0.000 0.717 277 K HN 0.392 nan 8.250 nan 0.000 0.442 278 E N 0.030 120.262 120.200 0.053 0.000 2.072 278 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 278 E C 1.762 178.464 176.600 0.170 0.000 0.985 278 E CA 0.930 57.418 56.400 0.147 0.000 0.801 278 E CB -0.222 29.644 29.700 0.276 0.000 0.750 278 E HN 0.341 nan 8.360 nan 0.000 0.452 279 F N 1.271 121.095 119.950 -0.211 0.000 2.084 279 F HA -0.153 4.373 4.527 -0.002 0.000 0.296 279 F C 2.146 177.834 175.800 -0.186 0.000 1.111 279 F CA 1.220 58.933 58.000 -0.478 0.000 1.224 279 F CB -0.335 38.106 39.000 -0.930 0.000 0.991 279 F HN -0.081 nan 8.300 nan 0.000 0.471 280 L N 0.057 121.137 121.223 -0.238 0.000 2.005 280 L HA -0.176 4.162 4.340 -0.002 0.000 0.207 280 L C 2.463 179.097 176.870 -0.393 0.000 1.072 280 L CA 1.812 56.401 54.840 -0.418 0.000 0.744 280 L CB -0.823 40.900 42.059 -0.559 0.000 0.895 280 L HN 0.173 nan 8.230 nan 0.000 0.433 281 E N -0.211 119.744 120.200 -0.408 0.000 2.107 281 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 281 E C 1.635 178.187 176.600 -0.080 0.000 0.982 281 E CA 0.835 57.018 56.400 -0.362 0.000 0.809 281 E CB 0.037 29.328 29.700 -0.683 0.000 0.756 281 E HN 0.514 nan 8.360 nan 0.000 0.459 282 N N -0.974 117.722 118.700 -0.007 0.000 2.356 282 N HA 0.011 4.749 4.740 -0.002 0.000 0.178 282 N C 0.647 176.130 175.510 -0.046 0.000 1.075 282 N CA 0.485 53.570 53.050 0.057 0.000 0.889 282 N CB 0.521 39.116 38.487 0.180 0.000 0.999 282 N HN 0.147 nan 8.380 nan 0.000 0.464 283 Y N -0.255 119.941 120.300 -0.172 0.000 2.701 283 Y HA 0.174 4.722 4.550 -0.002 0.000 0.275 283 Y C 1.719 177.413 175.900 -0.343 0.000 1.133 283 Y CA -0.269 57.703 58.100 -0.214 0.000 1.241 283 Y CB -0.265 38.091 38.460 -0.174 0.000 1.389 283 Y HN -0.138 nan 8.280 nan 0.000 0.486 284 L N 0.209 121.192 121.223 -0.399 0.000 2.022 284 L HA 0.110 4.449 4.340 -0.002 0.000 0.204 284 L C 0.817 177.594 176.870 -0.155 0.000 1.076 284 L CA 1.643 56.278 54.840 -0.343 0.000 0.749 284 L CB -0.657 41.144 42.059 -0.430 0.000 0.903 284 L HN 0.076 nan 8.230 nan 0.000 0.439 285 L N 1.611 122.776 121.223 -0.097 0.000 2.544 285 L HA 0.121 4.460 4.340 -0.002 0.000 0.240 285 L C -0.148 176.726 176.870 0.008 0.000 1.421 285 L CA 0.006 54.849 54.840 0.004 0.000 1.206 285 L CB -1.675 40.470 42.059 0.143 0.000 1.463 285 L HN 0.465 nan 8.230 nan 0.000 0.437 286 T N -5.717 108.796 114.554 -0.069 0.000 2.812 286 T HA 0.292 4.640 4.350 -0.002 0.000 0.294 286 T C 0.414 175.012 174.700 -0.171 0.000 1.159 286 T CA -0.805 61.244 62.100 -0.085 0.000 1.008 286 T CB 1.769 70.575 68.868 -0.103 0.000 1.289 286 T HN 0.092 nan 8.240 nan 0.000 0.514 287 D N 0.341 120.643 120.400 -0.164 0.000 2.117 287 D HA -0.029 4.610 4.640 -0.002 0.000 0.198 287 D C 1.781 177.809 176.300 -0.452 0.000 0.982 287 D CA 1.313 55.125 54.000 -0.313 0.000 0.828 287 D CB 0.048 40.811 40.800 -0.063 0.000 0.967 287 D HN 0.774 nan 8.370 nan 0.000 0.464 288 E N 0.171 120.231 120.200 -0.233 0.000 2.150 288 E HA -0.039 4.310 4.350 -0.002 0.000 0.193 288 E C 2.242 178.735 176.600 -0.179 0.000 0.985 288 E CA 0.992 57.286 56.400 -0.177 0.000 0.814 288 E CB -0.168 29.470 29.700 -0.104 0.000 0.752 288 E HN 0.324 nan 8.360 nan 0.000 0.466 289 G N 0.981 109.671 108.800 -0.183 0.000 2.394 289 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.214 289 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.214 289 G C 1.556 176.358 174.900 -0.163 0.000 1.176 289 G CA 0.252 45.267 45.100 -0.142 0.000 0.786 289 G HN 0.071 nan 8.290 nan 0.000 0.533 290 L N 0.238 121.310 121.223 -0.251 0.000 2.093 290 L HA -0.030 4.308 4.340 -0.002 0.000 0.208 290 L C 2.732 179.459 176.870 -0.238 0.000 1.085 290 L CA 1.413 56.116 54.840 -0.229 0.000 0.755 290 L CB -0.353 41.549 42.059 -0.261 0.000 0.904 290 L HN 0.369 nan 8.230 nan 0.000 0.435 291 E N 0.635 120.567 120.200 -0.448 0.000 2.038 291 E HA -0.284 4.065 4.350 -0.002 0.000 0.195 291 E C 2.244 178.822 176.600 -0.035 0.000 1.000 291 E CA 1.382 57.670 56.400 -0.187 0.000 0.803 291 E CB -0.046 29.550 29.700 -0.173 0.000 0.750 291 E HN 0.428 nan 8.360 nan 0.000 0.448 292 A N 0.618 123.403 122.820 -0.058 0.000 1.903 292 A HA -0.234 4.084 4.320 -0.002 0.000 0.219 292 A C 2.433 180.013 177.584 -0.007 0.000 1.191 292 A CA 2.166 54.194 52.037 -0.014 0.000 0.638 292 A CB -0.987 18.009 19.000 -0.006 0.000 0.823 292 A HN 0.256 nan 8.150 nan 0.000 0.451 293 V N 0.245 120.147 119.914 -0.020 0.000 2.270 293 V HA -0.269 3.849 4.120 -0.002 0.000 0.245 293 V C 2.350 178.445 176.094 0.001 0.000 1.043 293 V CA 2.333 64.618 62.300 -0.025 0.000 1.014 293 V CB -1.320 30.481 31.823 -0.037 0.000 0.645 293 V HN 0.727 nan 8.190 nan 0.000 0.447 294 N N 0.573 119.300 118.700 0.045 0.000 2.060 294 N HA -0.280 4.459 4.740 -0.002 0.000 0.195 294 N C 1.880 177.441 175.510 0.085 0.000 1.028 294 N CA 2.048 55.156 53.050 0.097 0.000 0.861 294 N CB -0.311 38.304 38.487 0.213 0.000 1.029 294 N HN 0.486 nan 8.380 nan 0.000 0.428 295 K N -0.185 120.262 120.400 0.078 0.000 2.152 295 K HA -0.207 4.111 4.320 -0.002 0.000 0.206 295 K C 1.319 177.942 176.600 0.037 0.000 1.048 295 K CA 1.771 58.099 56.287 0.067 0.000 0.933 295 K CB -0.182 32.353 32.500 0.058 0.000 0.721 295 K HN 0.254 nan 8.250 nan 0.000 0.447 296 D N 0.026 120.429 120.400 0.004 0.000 2.106 296 D HA -0.008 4.631 4.640 -0.002 0.000 0.203 296 D C -0.213 176.064 176.300 -0.038 0.000 0.977 296 D CA 1.231 55.207 54.000 -0.039 0.000 0.844 296 D CB 0.440 41.185 40.800 -0.092 0.000 1.002 296 D HN -0.012 nan 8.370 nan 0.000 0.461 297 K N -0.146 120.235 120.400 -0.032 0.000 2.656 297 K HA 0.300 4.618 4.320 -0.002 0.000 0.253 297 K C -2.739 173.865 176.600 0.007 0.000 1.002 297 K CA -1.752 54.529 56.287 -0.010 0.000 0.880 297 K CB 2.682 35.160 32.500 -0.037 0.000 1.232 297 K HN -0.082 nan 8.250 nan 0.000 0.456 298 P HA -0.082 nan 4.420 nan 0.000 0.261 298 P C 0.370 177.644 177.300 -0.044 0.000 1.165 298 P CA 0.399 63.495 63.100 -0.006 0.000 0.759 298 P CB 0.545 32.223 31.700 -0.036 0.000 0.772 299 L N 2.150 123.383 121.223 0.015 0.000 2.179 299 L HA 0.104 4.443 4.340 -0.002 0.000 0.208 299 L C 1.682 178.565 176.870 0.021 0.000 1.096 299 L CA 1.380 56.240 54.840 0.034 0.000 0.779 299 L CB -0.766 41.333 42.059 0.067 0.000 0.922 299 L HN 0.758 nan 8.230 nan 0.000 0.443 300 G N -0.448 108.344 108.800 -0.013 0.000 2.637 300 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.211 300 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.211 300 G C -0.522 174.420 174.900 0.070 0.000 1.213 300 G CA -0.239 44.855 45.100 -0.009 0.000 1.207 300 G HN 0.343 nan 8.290 nan 0.000 0.559 301 A N 0.944 123.811 122.820 0.079 0.000 2.540 301 A HA 0.772 5.091 4.320 -0.002 0.000 0.340 301 A C 0.708 178.345 177.584 0.089 0.000 1.424 301 A CA 0.529 52.614 52.037 0.081 0.000 0.940 301 A CB 0.041 19.084 19.000 0.072 0.000 1.149 301 A HN 2.285 nan 8.150 nan 0.000 0.505 302 V N 0.766 120.747 119.914 0.112 0.000 2.928 302 V HA 0.329 4.448 4.120 -0.002 0.000 0.307 302 V C 1.193 177.373 176.094 0.144 0.000 1.105 302 V CA 0.719 63.097 62.300 0.130 0.000 1.223 302 V CB 0.404 32.352 31.823 0.207 0.000 0.930 302 V HN 1.097 nan 8.190 nan 0.000 0.499 303 A N 4.163 127.027 122.820 0.074 0.000 2.016 303 A HA 0.183 4.502 4.320 -0.002 0.000 0.217 303 A C 1.202 178.830 177.584 0.073 0.000 1.162 303 A CA 0.602 52.679 52.037 0.066 0.000 0.662 303 A CB -0.432 18.458 19.000 -0.184 0.000 0.812 303 A HN 1.133 nan 8.150 nan 0.000 0.450 304 L N 1.080 122.320 121.223 0.029 0.000 2.500 304 L HA 0.094 4.433 4.340 -0.002 0.000 0.272 304 L C 1.122 177.998 176.870 0.011 0.000 1.149 304 L CA 0.371 55.192 54.840 -0.032 0.000 0.897 304 L CB 0.097 42.169 42.059 0.021 0.000 1.178 304 L HN 0.291 nan 8.230 nan 0.000 0.473 305 K N 1.823 122.089 120.400 -0.224 0.000 2.044 305 K HA -0.210 4.109 4.320 -0.002 0.000 0.210 305 K C 1.977 178.577 176.600 0.000 0.000 1.049 305 K CA 1.902 58.034 56.287 -0.257 0.000 0.927 305 K CB -0.205 32.028 32.500 -0.444 0.000 0.713 305 K HN 0.920 nan 8.250 nan 0.000 0.443 306 S N 0.316 116.018 115.700 0.005 0.000 2.370 306 S HA -0.213 4.256 4.470 -0.002 0.000 0.226 306 S C 1.997 176.686 174.600 0.148 0.000 1.033 306 S CA 1.087 59.326 58.200 0.064 0.000 1.011 306 S CB -0.565 62.665 63.200 0.050 0.000 0.852 306 S HN 0.346 nan 8.310 nan 0.000 0.457 307 Y N 2.088 122.402 120.300 0.024 0.000 2.517 307 Y HA 0.251 4.800 4.550 -0.002 0.000 0.281 307 Y C 2.310 178.251 175.900 0.068 0.000 1.125 307 Y CA 0.634 58.757 58.100 0.039 0.000 1.283 307 Y CB -0.275 38.203 38.460 0.030 0.000 1.042 307 Y HN 0.319 nan 8.280 nan 0.000 0.547 308 E N 0.662 120.923 120.200 0.102 0.000 2.106 308 E HA -0.181 4.167 4.350 -0.002 0.000 0.192 308 E C 1.762 178.371 176.600 0.014 0.000 0.984 308 E CA 1.575 58.022 56.400 0.078 0.000 0.806 308 E CB -0.060 29.808 29.700 0.279 0.000 0.750 308 E HN 0.300 nan 8.360 nan 0.000 0.458 309 E N 0.512 120.739 120.200 0.044 0.000 2.204 309 E HA -0.163 4.186 4.350 -0.002 0.000 0.195 309 E C 1.716 178.295 176.600 -0.036 0.000 0.990 309 E CA 1.271 57.685 56.400 0.023 0.000 0.821 309 E CB -0.028 29.698 29.700 0.043 0.000 0.750 309 E HN 0.464 nan 8.360 nan 0.000 0.477 310 E N -0.619 119.517 120.200 -0.106 0.000 2.076 310 E HA -0.079 4.270 4.350 -0.002 0.000 0.190 310 E C 1.356 177.850 176.600 -0.176 0.000 0.979 310 E CA 0.445 56.755 56.400 -0.149 0.000 0.807 310 E CB 0.030 29.591 29.700 -0.232 0.000 0.761 310 E HN 0.134 nan 8.360 nan 0.000 0.454 311 L N 0.728 121.804 121.223 -0.245 0.000 2.551 311 L HA 0.002 4.341 4.340 -0.002 0.000 0.228 311 L C 2.068 178.899 176.870 -0.065 0.000 1.153 311 L CA 0.741 55.483 54.840 -0.164 0.000 0.851 311 L CB -0.635 41.318 42.059 -0.177 0.000 0.959 311 L HN 0.060 nan 8.230 nan 0.000 0.451 312 A N 0.575 123.363 122.820 -0.054 0.000 1.933 312 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 312 A C 2.178 179.745 177.584 -0.028 0.000 1.175 312 A CA 1.578 53.600 52.037 -0.026 0.000 0.628 312 A CB -0.456 18.536 19.000 -0.013 0.000 0.814 312 A HN 0.564 nan 8.150 nan 0.000 0.444 313 K N -0.249 120.129 120.400 -0.036 0.000 2.555 313 K HA -0.051 4.268 4.320 -0.002 0.000 0.193 313 K C -0.436 176.136 176.600 -0.046 0.000 1.032 313 K CA 0.602 56.866 56.287 -0.037 0.000 1.004 313 K CB -0.170 32.309 32.500 -0.035 0.000 0.804 313 K HN 0.228 nan 8.250 nan 0.000 0.496 314 D N 2.649 123.022 120.400 -0.043 0.000 2.316 314 D HA 0.102 4.741 4.640 -0.002 0.000 0.245 314 D C -1.437 174.816 176.300 -0.078 0.000 1.171 314 D CA -2.677 51.288 54.000 -0.058 0.000 0.856 314 D CB 1.694 42.480 40.800 -0.025 0.000 1.090 314 D HN -0.035 nan 8.370 nan 0.000 0.476 315 P HA -0.157 nan 4.420 nan 0.000 0.219 315 P C 1.019 178.220 177.300 -0.165 0.000 1.146 315 P CA 0.901 63.924 63.100 -0.127 0.000 0.808 315 P CB 0.479 32.090 31.700 -0.148 0.000 0.779 316 R N -0.800 119.536 120.500 -0.273 0.000 2.092 316 R HA -0.016 4.323 4.340 -0.002 0.000 0.231 316 R C 2.425 178.673 176.300 -0.087 0.000 1.119 316 R CA 0.890 56.720 56.100 -0.450 0.000 0.970 316 R CB -0.601 29.018 30.300 -1.134 0.000 0.864 316 R HN 0.169 nan 8.270 nan 0.000 0.440 317 I N 1.043 121.642 120.570 0.049 0.000 2.252 317 I HA -0.172 3.997 4.170 -0.002 0.000 0.245 317 I C 2.533 178.701 176.117 0.085 0.000 1.102 317 I CA 1.211 62.615 61.300 0.173 0.000 1.385 317 I CB -1.389 36.680 38.000 0.115 0.000 1.064 317 I HN 0.131 nan 8.210 nan 0.000 0.414 318 A N 1.039 123.870 122.820 0.019 0.000 1.883 318 A HA -0.180 4.138 4.320 -0.002 0.000 0.217 318 A C 2.579 180.170 177.584 0.012 0.000 1.186 318 A CA 2.272 54.311 52.037 0.002 0.000 0.624 318 A CB -0.842 18.144 19.000 -0.023 0.000 0.822 318 A HN 0.417 nan 8.150 nan 0.000 0.444 319 A N -1.208 121.618 122.820 0.009 0.000 1.902 319 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 319 A C 2.293 179.916 177.584 0.065 0.000 1.181 319 A CA 2.259 54.310 52.037 0.023 0.000 0.623 319 A CB -1.295 17.706 19.000 0.002 0.000 0.818 319 A HN 0.437 nan 8.150 nan 0.000 0.443 320 T N 0.176 114.803 114.554 0.121 0.000 2.720 320 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 320 T C 1.945 176.695 174.700 0.083 0.000 1.037 320 T CA 1.636 63.821 62.100 0.141 0.000 1.144 320 T CB -0.260 68.733 68.868 0.209 0.000 0.864 320 T HN 0.305 nan 8.240 nan 0.000 0.444 321 M N 1.072 120.708 119.600 0.061 0.000 2.175 321 M HA -0.027 4.452 4.480 -0.002 0.000 0.264 321 M C 2.186 178.492 176.300 0.010 0.000 1.063 321 M CA 1.425 56.740 55.300 0.024 0.000 1.119 321 M CB -0.928 31.674 32.600 0.003 0.000 1.377 321 M HN 0.408 nan 8.290 nan 0.000 0.415 322 E N 0.006 120.214 120.200 0.014 0.000 2.072 322 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 322 E C 1.840 178.450 176.600 0.016 0.000 0.985 322 E CA 0.803 57.207 56.400 0.006 0.000 0.801 322 E CB -0.141 29.562 29.700 0.006 0.000 0.750 322 E HN 0.527 nan 8.360 nan 0.000 0.452 323 N N 0.774 119.493 118.700 0.031 0.000 2.188 323 N HA -0.102 4.637 4.740 -0.002 0.000 0.184 323 N C 1.829 177.366 175.510 0.045 0.000 1.018 323 N CA 1.117 54.190 53.050 0.039 0.000 0.858 323 N CB -0.100 38.416 38.487 0.048 0.000 0.989 323 N HN 0.093 nan 8.380 nan 0.000 0.426 324 A N 1.345 124.193 122.820 0.047 0.000 1.933 324 A HA -0.150 4.168 4.320 -0.002 0.000 0.218 324 A C 2.151 179.751 177.584 0.026 0.000 1.175 324 A CA 1.125 53.195 52.037 0.055 0.000 0.628 324 A CB -0.460 18.574 19.000 0.057 0.000 0.814 324 A HN 0.322 nan 8.150 nan 0.000 0.444 325 Q N -0.491 119.308 119.800 -0.001 0.000 2.119 325 Q HA -0.147 4.192 4.340 -0.002 0.000 0.201 325 Q C 1.775 177.773 176.000 -0.004 0.000 0.972 325 Q CA 1.618 57.407 55.803 -0.024 0.000 0.847 325 Q CB -0.135 28.582 28.738 -0.034 0.000 0.903 325 Q HN 0.650 nan 8.270 nan 0.000 0.433 326 K N -0.163 120.244 120.400 0.012 0.000 2.366 326 K HA 0.017 4.335 4.320 -0.002 0.000 0.198 326 K C 0.953 177.571 176.600 0.031 0.000 1.044 326 K CA 0.546 56.844 56.287 0.018 0.000 0.973 326 K CB 0.250 32.762 32.500 0.021 0.000 0.767 326 K HN 0.121 nan 8.250 nan 0.000 0.475 327 G N 1.273 110.104 108.800 0.051 0.000 2.606 327 G HA2 0.310 4.268 3.960 -0.002 0.000 0.262 327 G HA3 0.310 4.268 3.960 -0.002 0.000 0.262 327 G C -1.053 173.910 174.900 0.105 0.000 1.394 327 G CA -0.522 44.626 45.100 0.080 0.000 1.044 327 G HN 0.231 nan 8.290 nan 0.000 0.553 328 E N -1.545 118.764 120.200 0.182 0.000 2.331 328 E HA 0.486 4.835 4.350 -0.002 0.000 0.275 328 E C -0.975 175.866 176.600 0.402 0.000 0.895 328 E CA -0.911 55.629 56.400 0.233 0.000 0.753 328 E CB 1.970 31.801 29.700 0.218 0.000 1.216 328 E HN 0.323 nan 8.360 nan 0.000 0.434 329 I N 3.134 123.898 120.570 0.323 0.000 2.683 329 I HA -0.026 4.143 4.170 -0.002 0.000 0.286 329 I C 0.632 176.992 176.117 0.405 0.000 1.175 329 I CA 0.267 61.787 61.300 0.367 0.000 1.429 329 I CB 0.448 38.601 38.000 0.255 0.000 1.371 329 I HN 0.568 nan 8.210 nan 0.000 0.569 330 M N 9.226 129.022 119.600 0.327 0.000 2.248 330 M HA 0.141 4.620 4.480 -0.002 0.000 0.345 330 M C -2.034 174.303 176.300 0.062 0.000 1.243 330 M CA -1.262 53.958 55.300 -0.133 0.000 1.090 330 M CB -0.004 32.386 32.600 -0.351 0.000 1.683 330 M HN 0.284 nan 8.290 nan 0.000 0.450 331 P HA 0.067 nan 4.420 nan 0.000 0.274 331 P C -0.836 176.409 177.300 -0.092 0.000 1.231 331 P CA -0.200 62.771 63.100 -0.215 0.000 0.790 331 P CB 0.364 31.573 31.700 -0.819 0.000 0.951 332 N N 1.447 120.174 118.700 0.046 0.000 2.275 332 N HA 0.073 4.812 4.740 -0.002 0.000 0.236 332 N C 0.603 176.142 175.510 0.048 0.000 1.154 332 N CA -0.597 52.511 53.050 0.096 0.000 0.866 332 N CB -0.884 37.749 38.487 0.245 0.000 1.093 332 N HN 0.413 nan 8.380 nan 0.000 0.515 333 I N -2.942 117.602 120.570 -0.044 0.000 2.993 333 I HA 0.239 4.408 4.170 -0.002 0.000 0.286 333 I C -1.540 174.532 176.117 -0.074 0.000 1.215 333 I CA -1.533 59.750 61.300 -0.028 0.000 1.393 333 I CB 0.342 38.219 38.000 -0.205 0.000 1.371 333 I HN -0.272 nan 8.210 nan 0.000 0.602 334 P HA -0.149 nan 4.420 nan 0.000 0.221 334 P C 0.943 178.213 177.300 -0.049 0.000 1.145 334 P CA 1.389 64.452 63.100 -0.062 0.000 0.795 334 P CB 0.060 31.754 31.700 -0.010 0.000 0.775 335 Q N -2.134 117.617 119.800 -0.082 0.000 2.472 335 Q HA 0.053 4.392 4.340 -0.002 0.000 0.208 335 Q C 1.820 177.887 176.000 0.111 0.000 0.958 335 Q CA 0.723 56.519 55.803 -0.011 0.000 0.932 335 Q CB -0.632 28.048 28.738 -0.097 0.000 1.007 335 Q HN 0.180 nan 8.270 nan 0.000 0.508 336 M N -0.299 119.328 119.600 0.044 0.000 2.144 336 M HA -0.163 4.315 4.480 -0.002 0.000 0.260 336 M C 1.762 178.194 176.300 0.221 0.000 1.067 336 M CA 1.447 56.797 55.300 0.084 0.000 1.095 336 M CB -0.830 31.777 32.600 0.012 0.000 1.365 336 M HN 0.135 nan 8.290 nan 0.000 0.406 337 S N 0.672 116.485 115.700 0.190 0.000 2.355 337 S HA -0.049 4.420 4.470 -0.002 0.000 0.222 337 S C 2.079 176.830 174.600 0.252 0.000 1.031 337 S CA 1.275 59.610 58.200 0.225 0.000 0.993 337 S CB -0.385 62.871 63.200 0.093 0.000 0.859 337 S HN 0.587 nan 8.310 nan 0.000 0.453 338 A N 1.123 124.071 122.820 0.213 0.000 1.933 338 A HA -0.050 4.269 4.320 -0.002 0.000 0.218 338 A C 1.888 179.649 177.584 0.296 0.000 1.175 338 A CA 1.385 53.568 52.037 0.242 0.000 0.628 338 A CB -0.825 18.294 19.000 0.198 0.000 0.814 338 A HN 0.497 nan 8.150 nan 0.000 0.444 339 F N -0.749 119.268 119.950 0.111 0.000 2.051 339 F HA -0.192 4.336 4.527 0.002 0.000 0.296 339 F C 2.072 177.876 175.800 0.006 0.000 1.122 339 F CA 1.770 59.751 58.000 -0.032 0.000 1.201 339 F CB -0.779 38.080 39.000 -0.235 0.000 0.978 339 F HN 0.386 nan 8.300 nan 0.000 0.472 340 W N -1.230 120.033 121.300 -0.062 0.000 2.331 340 W HA -0.284 4.370 4.660 -0.010 0.000 0.291 340 W C 2.424 178.915 176.519 -0.045 0.000 1.214 340 W CA 1.198 58.449 57.345 -0.156 0.000 1.228 340 W CB -0.669 28.826 29.460 0.057 0.000 1.135 340 W HN 0.243 nan 8.180 nan 0.000 0.537 341 Y N 0.702 121.097 120.300 0.158 0.000 2.184 341 Y HA -0.091 4.464 4.550 0.009 0.000 0.290 341 Y C 2.296 178.217 175.900 0.035 0.000 1.129 341 Y CA 1.705 59.862 58.100 0.096 0.000 1.144 341 Y CB -1.036 37.476 38.460 0.088 0.000 0.995 341 Y HN -0.112 nan 8.280 nan 0.000 0.513 342 A N -0.512 122.304 122.820 -0.006 0.000 1.883 342 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 342 A C 2.337 179.827 177.584 -0.158 0.000 1.186 342 A CA 2.318 54.286 52.037 -0.115 0.000 0.624 342 A CB -1.352 17.636 19.000 -0.019 0.000 0.822 342 A HN 0.330 nan 8.150 nan 0.000 0.444 343 V N -0.102 119.686 119.914 -0.210 0.000 2.453 343 V HA -0.198 3.920 4.120 -0.002 0.000 0.247 343 V C 2.614 178.699 176.094 -0.014 0.000 1.048 343 V CA 2.049 64.264 62.300 -0.142 0.000 1.049 343 V CB -0.798 30.854 31.823 -0.285 0.000 0.672 343 V HN 0.693 nan 8.190 nan 0.000 0.457 344 R N 0.082 120.588 120.500 0.011 0.000 2.081 344 R HA -0.177 4.162 4.340 -0.002 0.000 0.235 344 R C 2.278 178.554 176.300 -0.040 0.000 1.131 344 R CA 2.208 58.334 56.100 0.044 0.000 0.960 344 R CB -0.475 29.876 30.300 0.084 0.000 0.856 344 R HN 0.506 nan 8.270 nan 0.000 0.436 345 T N 0.572 115.029 114.554 -0.161 0.000 2.777 345 T HA -0.066 4.282 4.350 -0.002 0.000 0.266 345 T C 1.827 176.472 174.700 -0.092 0.000 1.040 345 T CA 1.322 63.314 62.100 -0.180 0.000 1.141 345 T CB -0.276 68.401 68.868 -0.319 0.000 0.868 345 T HN 0.474 nan 8.240 nan 0.000 0.444 346 A N 1.044 123.820 122.820 -0.073 0.000 1.877 346 A HA -0.036 4.283 4.320 -0.002 0.000 0.216 346 A C 2.591 180.168 177.584 -0.012 0.000 1.186 346 A CA 1.333 53.349 52.037 -0.035 0.000 0.620 346 A CB -1.054 17.931 19.000 -0.025 0.000 0.822 346 A HN 0.336 nan 8.150 nan 0.000 0.443 347 V N 0.239 120.160 119.914 0.010 0.000 2.287 347 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 347 V C 2.423 178.524 176.094 0.012 0.000 1.053 347 V CA 2.138 64.455 62.300 0.029 0.000 1.027 347 V CB -0.669 31.203 31.823 0.081 0.000 0.646 347 V HN 0.568 nan 8.190 nan 0.000 0.447 348 I N 0.206 120.780 120.570 0.006 0.000 2.315 348 I HA -0.181 3.988 4.170 -0.002 0.000 0.248 348 I C 2.321 178.430 176.117 -0.013 0.000 1.117 348 I CA 1.270 62.568 61.300 -0.003 0.000 1.404 348 I CB -0.444 37.555 38.000 -0.002 0.000 1.071 348 I HN 0.355 nan 8.210 nan 0.000 0.419 349 N N 1.277 119.966 118.700 -0.019 0.000 2.084 349 N HA -0.136 4.603 4.740 -0.002 0.000 0.190 349 N C 1.889 177.390 175.510 -0.014 0.000 1.030 349 N CA 1.690 54.729 53.050 -0.018 0.000 0.849 349 N CB -0.437 38.036 38.487 -0.023 0.000 1.012 349 N HN 0.327 nan 8.380 nan 0.000 0.423 350 A N 0.572 123.384 122.820 -0.013 0.000 1.898 350 A HA 0.073 4.392 4.320 -0.002 0.000 0.216 350 A C 2.278 179.853 177.584 -0.016 0.000 1.181 350 A CA 1.862 53.892 52.037 -0.012 0.000 0.620 350 A CB -0.900 18.093 19.000 -0.011 0.000 0.819 350 A HN 0.313 nan 8.150 nan 0.000 0.442 351 A N 0.192 123.002 122.820 -0.017 0.000 1.930 351 A HA -0.037 4.282 4.320 -0.002 0.000 0.217 351 A C 2.322 179.891 177.584 -0.025 0.000 1.175 351 A CA 2.045 54.067 52.037 -0.025 0.000 0.627 351 A CB -0.758 18.225 19.000 -0.027 0.000 0.815 351 A HN 1.006 nan 8.150 nan 0.000 0.443 352 S N -1.940 113.749 115.700 -0.019 0.000 2.593 352 S HA 0.377 4.846 4.470 -0.002 0.000 0.217 352 S C 1.435 176.026 174.600 -0.015 0.000 0.966 352 S CA 1.006 59.196 58.200 -0.018 0.000 0.914 352 S CB -0.295 62.897 63.200 -0.014 0.000 0.776 352 S HN 1.864 nan 8.310 nan 0.000 0.523 353 G N 2.358 111.150 108.800 -0.014 0.000 2.189 353 G HA2 -0.427 3.532 3.960 -0.002 0.000 0.267 353 G HA3 -0.427 3.532 3.960 -0.002 0.000 0.267 353 G C 0.880 175.775 174.900 -0.007 0.000 0.975 353 G CA 0.542 45.636 45.100 -0.010 0.000 0.644 353 G HN 0.637 nan 8.290 nan 0.000 0.537 354 R N 0.112 120.607 120.500 -0.008 0.000 2.152 354 R HA 0.063 4.402 4.340 -0.002 0.000 0.232 354 R C 1.006 177.304 176.300 -0.004 0.000 1.117 354 R CA 1.778 57.874 56.100 -0.006 0.000 0.981 354 R CB -0.022 30.273 30.300 -0.008 0.000 0.870 354 R HN 0.564 nan 8.270 nan 0.000 0.451 355 Q N -0.509 119.288 119.800 -0.005 0.000 2.501 355 Q HA 0.187 4.525 4.340 -0.002 0.000 0.288 355 Q C -1.178 174.821 176.000 -0.002 0.000 1.051 355 Q CA -0.646 55.156 55.803 -0.003 0.000 0.788 355 Q CB 2.420 31.156 28.738 -0.004 0.000 1.469 355 Q HN 0.231 nan 8.270 nan 0.000 0.416 356 T N -2.640 111.915 114.554 0.001 0.000 2.899 356 T HA 0.258 4.606 4.350 -0.002 0.000 0.284 356 T C 1.246 175.947 174.700 0.002 0.000 1.004 356 T CA -0.635 61.467 62.100 0.003 0.000 1.043 356 T CB 0.836 69.708 68.868 0.007 0.000 1.013 356 T HN 0.308 nan 8.240 nan 0.000 0.518 357 V N 1.900 121.816 119.914 0.002 0.000 2.332 357 V HA -0.170 3.948 4.120 -0.002 0.000 0.248 357 V C 2.346 178.442 176.094 0.002 0.000 1.055 357 V CA 2.346 64.646 62.300 0.000 0.000 1.038 357 V CB -1.016 30.808 31.823 0.001 0.000 0.651 357 V HN 0.931 nan 8.190 nan 0.000 0.450 358 D N -0.503 119.901 120.400 0.007 0.000 2.117 358 D HA -0.148 4.491 4.640 -0.002 0.000 0.197 358 D C 2.254 178.560 176.300 0.010 0.000 0.987 358 D CA 1.292 55.297 54.000 0.009 0.000 0.829 358 D CB -0.090 40.718 40.800 0.012 0.000 0.961 358 D HN 0.549 nan 8.370 nan 0.000 0.460 359 E N 0.352 120.558 120.200 0.010 0.000 2.047 359 E HA -0.113 4.235 4.350 -0.002 0.000 0.191 359 E C 2.157 178.762 176.600 0.009 0.000 0.987 359 E CA 0.869 57.276 56.400 0.011 0.000 0.799 359 E CB -0.086 29.620 29.700 0.010 0.000 0.752 359 E HN 0.233 nan 8.360 nan 0.000 0.449 360 A N 1.355 124.177 122.820 0.003 0.000 1.858 360 A HA -0.177 4.142 4.320 -0.002 0.000 0.216 360 A C 2.210 179.793 177.584 -0.002 0.000 1.190 360 A CA 1.199 53.234 52.037 -0.003 0.000 0.617 360 A CB -0.752 18.243 19.000 -0.008 0.000 0.827 360 A HN 0.135 nan 8.150 nan 0.000 0.443 361 L N -0.741 120.482 121.223 0.000 0.000 2.093 361 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 361 L C 2.627 179.503 176.870 0.011 0.000 1.085 361 L CA 1.760 56.602 54.840 0.002 0.000 0.755 361 L CB -0.448 41.609 42.059 -0.004 0.000 0.904 361 L HN 0.527 nan 8.230 nan 0.000 0.435 362 K N 0.618 121.028 120.400 0.015 0.000 1.978 362 K HA -0.237 4.082 4.320 -0.002 0.000 0.214 362 K C 1.624 178.246 176.600 0.037 0.000 1.049 362 K CA 2.185 58.488 56.287 0.027 0.000 0.939 362 K CB -0.075 32.441 32.500 0.028 0.000 0.721 362 K HN 0.126 nan 8.250 nan 0.000 0.441 363 D N -0.310 120.109 120.400 0.033 0.000 2.221 363 D HA -0.115 4.523 4.640 -0.002 0.000 0.204 363 D C 1.683 178.005 176.300 0.036 0.000 0.982 363 D CA 1.262 55.285 54.000 0.039 0.000 0.857 363 D CB -0.383 40.432 40.800 0.025 0.000 0.934 363 D HN 0.545 nan 8.370 nan 0.000 0.475 364 G N -0.014 108.799 108.800 0.022 0.000 2.403 364 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.216 364 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.216 364 G C 0.918 175.847 174.900 0.048 0.000 1.154 364 G CA 0.909 46.018 45.100 0.016 0.000 0.784 364 G HN 0.445 nan 8.290 nan 0.000 0.538 381 E N -0.161 120.054 120.200 0.025 0.000 1.778 381 E HA 0.814 5.163 4.350 -0.002 0.000 0.210 381 E C -0.876 175.735 176.600 0.019 0.000 1.786 381 E CA -0.378 56.035 56.400 0.020 0.000 1.085 381 E CB 0.378 30.090 29.700 0.020 0.000 1.513 381 E HN 2.101 nan 8.360 nan 0.000 0.627 382 C N -0.000 119.310 119.300 0.017 0.000 3.259 382 C HA 0.681 5.139 4.460 -0.002 0.000 0.431 382 C C -0.796 174.202 174.990 0.013 0.000 0.967 382 C CA -0.195 58.832 59.018 0.015 0.000 1.175 382 C CB -0.641 27.107 27.740 0.014 0.000 1.566 382 C HN 1.812 nan 8.230 nan 0.000 0.615 383 C N 0.000 119.308 119.300 0.013 0.000 2.653 383 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 383 C CA 0.000 59.025 59.018 0.012 0.000 1.963 383 C CB 0.000 27.747 27.740 0.012 0.000 2.134 383 C HN 0.000 nan 8.230 nan 0.000 0.568