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 1e3l_1_B DATA FIRST_RESID 4 DATA SEQUENCE GKVIKCKAAI AWKTGSPLCI EEIEVSPPKA CEVRIQVIAT CVCHTDINAT DATA SEQUENCE DPKKKALFPV VLGHECAGIV ESVGPGVTNF KPGDKVIPFF APQCKRCKLC DATA SEQUENCE LSPLTNLCGK LRNFKYPTID QELMEDRTSR FTCKGRSIYH FMGVSSFSQY DATA SEQUENCE TVVSEANLAR VDDEANLERV CLIGCGFSSG YGAAINTAKV TPGSTCAVFG DATA SEQUENCE LGCVGLSAII GCKIAGASRI IAIDINGEKF PKAKALGATD CLNPRELDKP DATA SEQUENCE VQDVITELTA GGVDYSLDCA GTAQTLKAAV DCTVLGWGSC TVVGAKVDEM DATA SEQUENCE TIPTVDVILG RSINGTFFGG WKSVDSVPNL VSDYKNKKFD LDLLVTHALP DATA SEQUENCE FESINDAIDL MKEGKSIRTI LTF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.880 174.900 -0.034 0.000 0.946 4 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 5 K N 0.579 120.953 120.400 -0.043 0.000 2.174 5 K HA 0.589 4.909 4.320 0.000 0.000 0.275 5 K C 0.335 176.898 176.600 -0.062 0.000 1.015 5 K CA -0.759 55.499 56.287 -0.047 0.000 0.933 5 K CB 2.666 35.135 32.500 -0.051 0.000 1.025 5 K HN -0.011 nan 8.250 nan 0.000 0.463 6 V N 3.775 123.659 119.914 -0.050 0.000 2.843 6 V HA 0.065 4.185 4.120 0.000 0.000 0.305 6 V C 0.419 176.466 176.094 -0.078 0.000 1.065 6 V CA 0.249 62.519 62.300 -0.050 0.000 1.116 6 V CB 0.278 32.086 31.823 -0.026 0.000 0.968 6 V HN 0.580 nan 8.190 nan 0.000 0.487 7 I N 4.534 125.046 120.570 -0.097 0.000 2.509 7 I HA 0.456 4.626 4.170 0.000 0.000 0.293 7 I C -0.172 175.896 176.117 -0.081 0.000 1.020 7 I CA -0.774 60.431 61.300 -0.159 0.000 1.088 7 I CB 1.921 39.708 38.000 -0.354 0.000 1.267 7 I HN 0.483 nan 8.210 nan 0.000 0.430 8 K N 5.495 125.856 120.400 -0.065 0.000 2.265 8 K HA 0.618 4.938 4.320 0.000 0.000 0.267 8 K C -0.974 175.651 176.600 0.042 0.000 0.994 8 K CA -0.471 55.821 56.287 0.007 0.000 0.860 8 K CB 1.619 34.129 32.500 0.017 0.000 1.099 8 K HN 0.800 nan 8.250 nan 0.000 0.448 9 C N 0.082 119.444 119.300 0.102 0.000 3.323 9 C HA 0.539 4.999 4.460 0.000 0.000 0.324 9 C C -1.063 174.029 174.990 0.170 0.000 1.428 9 C CA -1.333 57.786 59.018 0.169 0.000 1.368 9 C CB 1.018 28.935 27.740 0.296 0.000 1.731 9 C HN 0.709 nan 8.230 nan 0.000 0.455 10 K N 0.952 121.479 120.400 0.212 0.000 2.098 10 K HA 0.785 5.105 4.320 0.000 0.000 0.261 10 K C -0.124 176.673 176.600 0.330 0.000 0.987 10 K CA 0.158 56.597 56.287 0.254 0.000 0.916 10 K CB 1.684 34.368 32.500 0.307 0.000 1.039 10 K HN 1.108 nan 8.250 nan 0.000 0.455 11 A N 0.650 123.662 122.820 0.320 0.000 2.602 11 A HA 0.720 5.041 4.320 0.000 0.000 0.290 11 A C -1.765 175.970 177.584 0.250 0.000 1.114 11 A CA -0.832 51.412 52.037 0.345 0.000 0.683 11 A CB 1.532 20.559 19.000 0.045 0.000 1.281 11 A HN 0.645 nan 8.150 nan 0.000 0.416 12 A N 0.813 123.785 122.820 0.253 0.000 2.256 12 A HA 0.682 5.002 4.320 0.000 0.000 0.317 12 A C -0.577 176.969 177.584 -0.064 0.000 1.318 12 A CA -0.211 51.836 52.037 0.017 0.000 0.894 12 A CB -0.302 18.669 19.000 -0.047 0.000 1.165 12 A HN 0.644 nan 8.150 nan 0.000 0.525 13 I N 2.164 122.629 120.570 -0.174 0.000 2.412 13 I HA 0.513 4.684 4.170 0.000 0.000 0.296 13 I C 0.547 176.441 176.117 -0.372 0.000 0.987 13 I CA -0.427 60.641 61.300 -0.387 0.000 1.180 13 I CB 2.056 39.615 38.000 -0.734 0.000 1.340 13 I HN 0.658 nan 8.210 nan 0.000 0.455 14 A N 5.582 128.232 122.820 -0.283 0.000 2.256 14 A HA 0.357 4.677 4.320 0.000 0.000 0.317 14 A C -0.329 177.268 177.584 0.021 0.000 1.318 14 A CA -0.494 51.521 52.037 -0.038 0.000 0.894 14 A CB 0.026 19.106 19.000 0.134 0.000 1.165 14 A HN 0.914 nan 8.150 nan 0.000 0.525 15 W N 2.462 123.837 121.300 0.124 0.000 3.003 15 W HA 0.205 4.865 4.660 0.000 0.000 0.257 15 W C 0.934 177.409 176.519 -0.073 0.000 1.308 15 W CA 0.526 57.925 57.345 0.090 0.000 1.529 15 W CB 0.295 29.765 29.460 0.016 0.000 1.115 15 W HN 0.742 nan 8.180 nan 0.000 0.659 16 K N -1.899 118.384 120.400 -0.196 0.000 2.809 16 K HA 0.252 4.572 4.320 0.000 0.000 0.293 16 K C -0.480 175.561 176.600 -0.932 0.000 1.061 16 K CA -0.884 54.808 56.287 -0.992 0.000 0.837 16 K CB 0.429 32.683 32.500 -0.410 0.000 1.524 16 K HN -0.240 nan 8.250 nan 0.000 0.370 17 T N -0.933 113.064 114.554 -0.929 0.000 2.898 17 T HA 0.438 4.788 4.350 0.000 0.000 0.301 17 T C 1.252 175.855 174.700 -0.162 0.000 1.049 17 T CA 0.472 62.382 62.100 -0.316 0.000 1.095 17 T CB 0.839 69.631 68.868 -0.127 0.000 0.976 17 T HN 1.230 nan 8.240 nan 0.000 0.539 18 G N 1.800 110.562 108.800 -0.064 0.000 2.708 18 G HA2 -0.315 3.645 3.960 0.000 0.000 0.229 18 G HA3 -0.315 3.645 3.960 0.000 0.000 0.229 18 G C 0.411 175.287 174.900 -0.039 0.000 1.236 18 G CA 0.133 45.206 45.100 -0.045 0.000 0.749 18 G HN 1.053 nan 8.290 nan 0.000 0.515 19 S N 4.474 120.142 115.700 -0.053 0.000 2.481 19 S HA 0.527 4.997 4.470 0.000 0.000 0.276 19 S C -0.979 173.621 174.600 0.001 0.000 1.247 19 S CA -0.303 57.884 58.200 -0.022 0.000 1.053 19 S CB 1.849 65.043 63.200 -0.010 0.000 0.925 19 S HN 0.674 nan 8.310 nan 0.000 0.491 20 P HA 0.102 nan 4.420 nan 0.000 0.291 20 P C -0.478 176.823 177.300 0.002 0.000 1.287 20 P CA -0.411 62.682 63.100 -0.012 0.000 0.767 20 P CB 0.464 32.144 31.700 -0.035 0.000 1.290 21 L N -1.009 120.191 121.223 -0.039 0.000 2.375 21 L HA 0.320 4.660 4.340 0.000 0.000 0.271 21 L C 0.135 176.973 176.870 -0.054 0.000 1.107 21 L CA -0.611 54.196 54.840 -0.057 0.000 0.806 21 L CB 0.888 42.876 42.059 -0.119 0.000 1.146 21 L HN 0.331 nan 8.230 nan 0.000 0.447 22 C N 3.182 122.468 119.300 -0.022 0.000 2.417 22 C HA 0.485 4.946 4.460 0.000 0.000 0.324 22 C C 0.151 175.124 174.990 -0.029 0.000 1.240 22 C CA -0.873 58.160 59.018 0.025 0.000 1.632 22 C CB 1.168 29.041 27.740 0.221 0.000 2.241 22 C HN 0.436 nan 8.230 nan 0.000 0.499 23 I N 4.204 124.736 120.570 -0.063 0.000 2.379 23 I HA 0.287 4.457 4.170 0.000 0.000 0.290 23 I C 0.521 176.659 176.117 0.035 0.000 1.063 23 I CA 0.786 62.042 61.300 -0.072 0.000 1.351 23 I CB -0.012 37.909 38.000 -0.132 0.000 1.410 23 I HN 0.692 nan 8.210 nan 0.000 0.505 24 E N 4.938 125.183 120.200 0.074 0.000 2.404 24 E HA 0.400 4.750 4.350 0.000 0.000 0.264 24 E C -0.686 175.981 176.600 0.112 0.000 0.946 24 E CA -0.791 55.679 56.400 0.118 0.000 0.806 24 E CB 2.245 32.050 29.700 0.174 0.000 1.334 24 E HN 0.379 nan 8.360 nan 0.000 0.429 25 E N 1.857 122.125 120.200 0.113 0.000 2.092 25 E HA 0.329 4.680 4.350 0.000 0.000 0.271 25 E C -0.612 176.050 176.600 0.103 0.000 0.919 25 E CA -0.286 56.176 56.400 0.105 0.000 0.760 25 E CB 0.652 30.405 29.700 0.088 0.000 1.106 25 E HN 0.410 nan 8.360 nan 0.000 0.408 26 I N 0.193 120.822 120.570 0.098 0.000 3.023 26 I HA 0.561 4.731 4.170 0.000 0.000 0.312 26 I C -0.727 175.451 176.117 0.103 0.000 1.056 26 I CA -1.050 60.308 61.300 0.096 0.000 1.033 26 I CB 1.848 39.889 38.000 0.068 0.000 1.233 26 I HN 0.105 nan 8.210 nan 0.000 0.462 27 E N 2.744 123.010 120.200 0.110 0.000 2.092 27 E HA 0.432 4.783 4.350 0.000 0.000 0.271 27 E C -1.116 175.559 176.600 0.126 0.000 0.919 27 E CA -0.540 55.913 56.400 0.089 0.000 0.760 27 E CB 1.926 31.664 29.700 0.064 0.000 1.106 27 E HN 0.442 nan 8.360 nan 0.000 0.408 28 V N 3.468 123.448 119.914 0.110 0.000 2.320 28 V HA 0.187 4.307 4.120 0.000 0.000 0.265 28 V C 0.214 176.311 176.094 0.005 0.000 1.048 28 V CA -0.618 61.751 62.300 0.115 0.000 0.865 28 V CB 0.742 32.666 31.823 0.168 0.000 1.043 28 V HN 0.654 nan 8.190 nan 0.000 0.474 29 S N 7.730 123.417 115.700 -0.022 0.000 2.572 29 S HA 0.159 4.629 4.470 0.000 0.000 0.267 29 S C -1.895 172.671 174.600 -0.057 0.000 1.361 29 S CA -0.327 57.849 58.200 -0.039 0.000 1.009 29 S CB 0.224 63.398 63.200 -0.042 0.000 0.888 29 S HN 0.686 nan 8.310 nan 0.000 0.553 30 P HA 0.291 nan 4.420 nan 0.000 0.276 30 P C -2.764 174.504 177.300 -0.054 0.000 1.244 30 P CA -1.885 61.184 63.100 -0.052 0.000 0.801 30 P CB -0.406 31.268 31.700 -0.044 0.000 1.006 31 P HA 0.171 nan 4.420 nan 0.000 0.276 31 P C -0.059 177.216 177.300 -0.043 0.000 1.235 31 P CA 0.179 63.246 63.100 -0.055 0.000 0.772 31 P CB 1.103 32.770 31.700 -0.054 0.000 0.871 32 K N 1.889 122.261 120.400 -0.046 0.000 2.952 32 K HA 0.510 4.830 4.320 0.000 0.000 0.323 32 K C 0.689 177.274 176.600 -0.025 0.000 1.003 32 K CA -0.683 55.583 56.287 -0.034 0.000 1.156 32 K CB -0.027 32.450 32.500 -0.038 0.000 1.339 32 K HN 0.499 nan 8.250 nan 0.000 0.516 33 A N -0.180 122.629 122.820 -0.018 0.000 2.407 33 A HA 0.189 4.509 4.320 0.000 0.000 0.248 33 A C 0.321 177.900 177.584 -0.008 0.000 1.082 33 A CA -0.290 51.742 52.037 -0.007 0.000 0.785 33 A CB -0.351 18.647 19.000 -0.004 0.000 1.020 33 A HN 0.838 nan 8.150 nan 0.000 0.489 34 C N 0.642 119.948 119.300 0.009 0.000 4.432 34 C HA -0.110 4.350 4.460 0.000 0.000 0.294 34 C C 0.435 175.421 174.990 -0.006 0.000 1.398 34 C CA 1.353 60.382 59.018 0.017 0.000 1.988 34 C CB -2.921 24.826 27.740 0.012 0.000 1.251 34 C HN 0.864 nan 8.230 nan 0.000 0.791 35 E N -1.421 118.765 120.200 -0.023 0.000 2.408 35 E HA 0.709 5.060 4.350 0.000 0.000 0.275 35 E C -0.943 175.603 176.600 -0.089 0.000 0.935 35 E CA -0.810 55.548 56.400 -0.070 0.000 0.775 35 E CB 2.271 31.924 29.700 -0.078 0.000 1.277 35 E HN 0.074 nan 8.360 nan 0.000 0.455 36 V N 1.430 121.249 119.914 -0.160 0.000 2.588 36 V HA 0.419 4.539 4.120 0.000 0.000 0.304 36 V C -0.406 175.599 176.094 -0.148 0.000 1.042 36 V CA -0.824 61.358 62.300 -0.196 0.000 0.877 36 V CB 1.862 33.425 31.823 -0.434 0.000 0.996 36 V HN 0.545 nan 8.190 nan 0.000 0.425 37 R N 4.097 124.543 120.500 -0.091 0.000 2.207 37 R HA 0.642 4.983 4.340 0.000 0.000 0.334 37 R C -0.935 175.351 176.300 -0.024 0.000 1.013 37 R CA -0.305 55.770 56.100 -0.040 0.000 0.858 37 R CB 0.592 30.886 30.300 -0.009 0.000 1.094 37 R HN 0.705 nan 8.270 nan 0.000 0.457 38 I N 2.826 123.375 120.570 -0.035 0.000 2.566 38 I HA 0.186 4.356 4.170 0.000 0.000 0.303 38 I C 0.079 176.146 176.117 -0.084 0.000 0.983 38 I CA -0.585 60.673 61.300 -0.070 0.000 1.235 38 I CB 1.837 39.765 38.000 -0.120 0.000 1.386 38 I HN 0.523 nan 8.210 nan 0.000 0.494 39 Q N 4.910 124.599 119.800 -0.184 0.000 2.400 39 Q HA 0.359 4.699 4.340 0.000 0.000 0.255 39 Q C -1.382 174.346 176.000 -0.453 0.000 1.008 39 Q CA -0.685 54.830 55.803 -0.480 0.000 0.841 39 Q CB 1.438 29.932 28.738 -0.406 0.000 1.220 39 Q HN 0.505 nan 8.270 nan 0.000 0.474 40 V N 6.395 125.961 119.914 -0.581 0.000 2.485 40 V HA -0.030 4.090 4.120 0.000 0.000 0.287 40 V C 1.079 176.865 176.094 -0.512 0.000 1.022 40 V CA 0.220 62.243 62.300 -0.460 0.000 1.067 40 V CB 0.537 32.107 31.823 -0.422 0.000 0.967 40 V HN 0.861 nan 8.190 nan 0.000 0.479 41 I N 3.345 123.822 120.570 -0.155 0.000 3.172 41 I HA 0.336 4.507 4.170 0.000 0.000 0.278 41 I C 1.007 177.242 176.117 0.197 0.000 1.174 41 I CA 0.834 62.132 61.300 -0.003 0.000 1.445 41 I CB 0.046 38.035 38.000 -0.019 0.000 1.175 41 I HN 0.691 nan 8.210 nan 0.000 0.447 42 A N 0.138 123.057 122.820 0.164 0.000 2.456 42 A HA 0.608 4.928 4.320 0.000 0.000 0.288 42 A C -0.455 177.215 177.584 0.143 0.000 1.042 42 A CA -0.262 51.866 52.037 0.151 0.000 0.738 42 A CB 1.474 20.522 19.000 0.081 0.000 1.266 42 A HN 0.054 nan 8.150 nan 0.000 0.407 43 T N 0.670 115.324 114.554 0.165 0.000 2.916 43 T HA 0.654 5.004 4.350 0.000 0.000 0.292 43 T C -0.808 174.008 174.700 0.193 0.000 1.055 43 T CA -0.274 61.942 62.100 0.193 0.000 1.009 43 T CB 0.851 69.911 68.868 0.319 0.000 1.118 43 T HN 0.955 nan 8.240 nan 0.000 0.497 44 C N 2.200 121.621 119.300 0.200 0.000 2.779 44 C HA 0.749 5.210 4.460 0.000 0.000 0.314 44 C C -0.263 174.891 174.990 0.273 0.000 1.231 44 C CA -0.808 58.316 59.018 0.178 0.000 1.652 44 C CB 1.580 29.380 27.740 0.099 0.000 2.198 44 C HN 0.743 nan 8.230 nan 0.000 0.483 45 V N 2.003 122.054 119.914 0.229 0.000 2.406 45 V HA 0.413 4.533 4.120 0.000 0.000 0.272 45 V C 0.346 176.543 176.094 0.172 0.000 1.043 45 V CA -0.181 62.291 62.300 0.286 0.000 0.915 45 V CB 0.806 32.714 31.823 0.141 0.000 0.988 45 V HN 1.056 nan 8.190 nan 0.000 0.466 46 C N 4.975 124.378 119.300 0.172 0.000 2.562 46 C HA 0.455 4.915 4.460 0.000 0.000 0.332 46 C C 1.965 177.096 174.990 0.235 0.000 1.201 46 C CA -0.494 58.634 59.018 0.183 0.000 1.803 46 C CB 1.427 29.256 27.740 0.147 0.000 2.328 46 C HN 1.030 nan 8.230 nan 0.000 0.500 47 H N 1.553 120.714 119.070 0.151 0.000 2.387 47 H HA -0.091 4.465 4.556 0.000 0.000 0.299 47 H C 1.562 176.969 175.328 0.132 0.000 1.090 47 H CA 2.631 58.748 56.048 0.115 0.000 1.332 47 H CB -0.208 29.609 29.762 0.091 0.000 1.386 47 H HN 0.816 nan 8.280 nan 0.000 0.516 48 T N 1.147 115.883 114.554 0.302 0.000 2.788 48 T HA -0.122 4.228 4.350 0.000 0.000 0.268 48 T C 1.517 176.339 174.700 0.203 0.000 1.044 48 T CA 1.365 63.608 62.100 0.239 0.000 1.139 48 T CB -0.167 68.794 68.868 0.155 0.000 0.867 48 T HN 0.463 nan 8.240 nan 0.000 0.454 49 D N 1.135 121.678 120.400 0.238 0.000 2.097 49 D HA -0.035 4.605 4.640 0.000 0.000 0.195 49 D C 2.053 178.331 176.300 -0.037 0.000 0.989 49 D CA 0.984 55.023 54.000 0.065 0.000 0.827 49 D CB -0.239 40.670 40.800 0.181 0.000 0.966 49 D HN 0.393 nan 8.370 nan 0.000 0.456 50 I N 0.996 121.552 120.570 -0.023 0.000 2.614 50 I HA -0.191 3.980 4.170 0.000 0.000 0.258 50 I C 1.981 178.043 176.117 -0.092 0.000 1.189 50 I CA 0.609 61.866 61.300 -0.072 0.000 1.462 50 I CB -0.367 37.564 38.000 -0.114 0.000 1.092 50 I HN -0.011 nan 8.210 nan 0.000 0.442 51 N N 0.916 119.552 118.700 -0.106 0.000 2.244 51 N HA -0.140 4.600 4.740 0.000 0.000 0.183 51 N C 2.070 177.595 175.510 0.025 0.000 1.016 51 N CA 0.939 53.963 53.050 -0.043 0.000 0.866 51 N CB -0.041 38.453 38.487 0.010 0.000 0.980 51 N HN 0.331 nan 8.380 nan 0.000 0.430 52 A N 0.761 123.586 122.820 0.007 0.000 1.917 52 A HA -0.207 4.113 4.320 0.000 0.000 0.219 52 A C 2.244 179.933 177.584 0.175 0.000 1.182 52 A CA 2.249 54.295 52.037 0.015 0.000 0.633 52 A CB -1.204 17.684 19.000 -0.188 0.000 0.819 52 A HN 0.505 nan 8.150 nan 0.000 0.448 53 T N -2.442 112.192 114.554 0.133 0.000 3.118 53 T HA 0.015 4.365 4.350 0.000 0.000 0.260 53 T C 0.476 175.235 174.700 0.098 0.000 1.139 53 T CA 0.611 62.808 62.100 0.162 0.000 1.085 53 T CB -0.344 68.569 68.868 0.075 0.000 0.934 53 T HN 0.343 nan 8.240 nan 0.000 0.518 54 D N 2.502 122.951 120.400 0.082 0.000 2.325 54 D HA 0.244 4.884 4.640 0.000 0.000 0.251 54 D C -1.674 174.673 176.300 0.078 0.000 1.196 54 D CA -2.672 51.362 54.000 0.057 0.000 0.866 54 D CB 1.733 42.557 40.800 0.040 0.000 1.101 54 D HN -0.012 nan 8.370 nan 0.000 0.476 55 P HA -0.174 nan 4.420 nan 0.000 0.216 55 P C 0.654 177.990 177.300 0.060 0.000 1.154 55 P CA 1.507 64.637 63.100 0.050 0.000 0.865 55 P CB 0.259 31.971 31.700 0.020 0.000 0.789 56 K N -1.187 119.246 120.400 0.054 0.000 2.515 56 K HA -0.034 4.286 4.320 0.000 0.000 0.196 56 K C 0.483 177.128 176.600 0.075 0.000 1.038 56 K CA 0.935 57.257 56.287 0.058 0.000 0.967 56 K CB -0.218 32.313 32.500 0.052 0.000 0.780 56 K HN 0.134 nan 8.250 nan 0.000 0.483 57 K N 0.823 121.274 120.400 0.086 0.000 2.207 57 K HA 0.234 4.554 4.320 0.000 0.000 0.255 57 K C -0.543 176.116 176.600 0.098 0.000 0.941 57 K CA -0.744 55.604 56.287 0.101 0.000 0.825 57 K CB 1.765 34.325 32.500 0.101 0.000 1.119 57 K HN -0.149 nan 8.250 nan 0.000 0.430 58 K N 1.061 121.510 120.400 0.082 0.000 2.350 58 K HA 0.412 4.733 4.320 0.000 0.000 0.279 58 K C -0.827 175.772 176.600 -0.002 0.000 1.027 58 K CA 0.040 56.329 56.287 0.004 0.000 0.969 58 K CB 0.579 33.000 32.500 -0.131 0.000 0.954 58 K HN 0.754 nan 8.250 nan 0.000 0.474 59 A N 3.529 126.325 122.820 -0.041 0.000 2.583 59 A HA 0.416 4.736 4.320 0.000 0.000 0.292 59 A C -1.832 175.558 177.584 -0.323 0.000 1.045 59 A CA -0.898 51.025 52.037 -0.190 0.000 0.672 59 A CB 0.689 19.543 19.000 -0.243 0.000 1.283 59 A HN 0.576 nan 8.150 nan 0.000 0.419 60 L N 0.302 121.189 121.223 -0.559 0.000 2.331 60 L HA 0.851 5.192 4.340 0.000 0.000 0.275 60 L C -1.079 175.402 176.870 -0.649 0.000 1.022 60 L CA -0.489 54.040 54.840 -0.517 0.000 0.812 60 L CB 1.461 43.007 42.059 -0.854 0.000 1.257 60 L HN 0.686 nan 8.230 nan 0.000 0.435 61 F N 0.751 120.818 119.950 0.194 0.000 2.613 61 F HA 0.549 5.076 4.527 0.000 0.000 0.310 61 F C -2.192 173.830 175.800 0.370 0.000 1.085 61 F CA -1.917 56.240 58.000 0.263 0.000 0.945 61 F CB 1.534 40.629 39.000 0.157 0.000 1.298 61 F HN 0.261 nan 8.300 nan 0.000 0.455 62 P HA 0.377 nan 4.420 nan 0.000 0.278 62 P C -1.306 176.081 177.300 0.144 0.000 1.238 62 P CA -0.306 62.932 63.100 0.231 0.000 0.794 62 P CB 2.454 34.132 31.700 -0.037 0.000 0.955 63 V N 2.466 122.379 119.914 -0.002 0.000 3.007 63 V HA 0.324 4.445 4.120 0.000 0.000 0.311 63 V C -0.983 175.017 176.094 -0.157 0.000 1.120 63 V CA -0.895 61.391 62.300 -0.023 0.000 0.980 63 V CB 2.630 34.411 31.823 -0.070 0.000 1.033 63 V HN 0.235 nan 8.190 nan 0.000 0.429 64 V N 7.511 127.328 119.914 -0.162 0.000 2.288 64 V HA 0.376 4.497 4.120 0.000 0.000 0.266 64 V C 0.568 176.586 176.094 -0.126 0.000 1.048 64 V CA -0.237 61.907 62.300 -0.259 0.000 0.842 64 V CB 0.476 31.900 31.823 -0.665 0.000 1.064 64 V HN 0.733 nan 8.190 nan 0.000 0.472 65 L N 3.416 124.546 121.223 -0.154 0.000 2.416 65 L HA 0.639 4.979 4.340 0.000 0.000 0.212 65 L C 1.074 177.609 176.870 -0.558 0.000 1.200 65 L CA 0.650 55.261 54.840 -0.381 0.000 0.841 65 L CB 0.038 41.896 42.059 -0.335 0.000 1.299 65 L HN 0.819 nan 8.230 nan 0.000 0.538 66 G N -0.306 107.987 108.800 -0.844 0.000 2.785 66 G HA2 -0.106 3.855 3.960 0.000 0.000 0.686 66 G HA3 -0.106 3.855 3.960 0.000 0.000 0.686 66 G C -0.346 174.461 174.900 -0.153 0.000 1.155 66 G CA -0.046 44.324 45.100 -1.217 0.000 0.760 66 G HN 1.144 nan 8.290 nan 0.000 0.624 67 H N -0.314 118.667 119.070 -0.149 0.000 3.770 67 H HA 0.298 4.855 4.556 0.000 0.000 0.264 67 H C 0.106 175.491 175.328 0.095 0.000 1.164 67 H CA 0.479 56.553 56.048 0.043 0.000 1.158 67 H CB 0.529 30.373 29.762 0.137 0.000 1.653 67 H HN 0.658 nan 8.280 nan 0.000 0.795 68 E N 1.988 122.027 120.200 -0.268 0.000 2.114 68 E HA 0.536 4.887 4.350 0.000 0.000 0.266 68 E C -0.649 175.953 176.600 0.004 0.000 0.896 68 E CA -0.413 55.936 56.400 -0.086 0.000 0.750 68 E CB 1.291 30.917 29.700 -0.124 0.000 1.121 68 E HN 0.532 nan 8.360 nan 0.000 0.413 69 C N 1.758 121.082 119.300 0.041 0.000 3.233 69 C HA 0.976 5.436 4.460 0.000 0.000 0.358 69 C C -1.263 173.747 174.990 0.034 0.000 1.461 69 C CA -0.351 58.695 59.018 0.047 0.000 1.180 69 C CB 0.607 28.375 27.740 0.046 0.000 1.604 69 C HN 0.831 nan 8.230 nan 0.000 0.437 70 A N -0.165 122.667 122.820 0.020 0.000 2.587 70 A HA 1.060 5.380 4.320 0.000 0.000 0.293 70 A C -0.171 177.398 177.584 -0.024 0.000 1.087 70 A CA 0.333 52.372 52.037 0.004 0.000 0.692 70 A CB 1.176 20.188 19.000 0.019 0.000 1.291 70 A HN 2.994 nan 8.150 nan 0.000 0.407 71 G N -0.744 108.032 108.800 -0.039 0.000 2.510 71 G HA2 0.572 4.533 3.960 0.000 0.000 0.277 71 G HA3 0.572 4.533 3.960 0.000 0.000 0.277 71 G C -1.518 173.349 174.900 -0.054 0.000 1.223 71 G CA -0.239 44.818 45.100 -0.071 0.000 0.887 71 G HN 0.879 nan 8.290 nan 0.000 0.485 72 I N -0.271 120.255 120.570 -0.074 0.000 3.002 72 I HA 0.489 4.659 4.170 0.000 0.000 0.310 72 I C -0.398 175.693 176.117 -0.044 0.000 1.087 72 I CA -1.256 60.020 61.300 -0.040 0.000 1.017 72 I CB 2.524 40.503 38.000 -0.035 0.000 1.226 72 I HN 0.171 nan 8.210 nan 0.000 0.443 73 V N 3.610 123.518 119.914 -0.010 0.000 2.389 73 V HA 0.066 4.186 4.120 0.000 0.000 0.264 73 V C 1.094 177.197 176.094 0.014 0.000 1.049 73 V CA -0.011 62.282 62.300 -0.012 0.000 0.932 73 V CB 0.856 32.700 31.823 0.036 0.000 1.011 73 V HN 0.800 nan 8.190 nan 0.000 0.475 74 E N 3.653 123.868 120.200 0.025 0.000 2.046 74 E HA -0.042 4.308 4.350 0.000 0.000 0.190 74 E C 0.697 177.318 176.600 0.036 0.000 0.982 74 E CA 1.314 57.757 56.400 0.072 0.000 0.800 74 E CB 0.549 30.348 29.700 0.166 0.000 0.756 74 E HN 0.840 nan 8.360 nan 0.000 0.449 75 S N -0.991 114.719 115.700 0.016 0.000 2.565 75 S HA 0.441 4.912 4.470 0.000 0.000 0.274 75 S C -0.406 174.192 174.600 -0.002 0.000 1.144 75 S CA -0.457 57.748 58.200 0.008 0.000 0.849 75 S CB 1.263 64.461 63.200 -0.004 0.000 1.103 75 S HN 0.127 nan 8.310 nan 0.000 0.455 76 V N -0.196 119.727 119.914 0.015 0.000 3.267 76 V HA 1.055 5.175 4.120 0.000 0.000 0.317 76 V C 0.715 176.814 176.094 0.009 0.000 1.131 76 V CA -0.109 62.202 62.300 0.019 0.000 1.031 76 V CB 0.887 32.759 31.823 0.081 0.000 1.159 76 V HN 1.442 nan 8.190 nan 0.000 0.454 77 G N -0.535 108.272 108.800 0.011 0.000 2.552 77 G HA2 0.692 4.652 3.960 0.000 0.000 0.318 77 G HA3 0.692 4.652 3.960 0.000 0.000 0.318 77 G C -2.985 171.924 174.900 0.015 0.000 1.240 77 G CA -1.851 43.251 45.100 0.003 0.000 1.002 77 G HN 0.699 nan 8.290 nan 0.000 0.493 78 P HA 0.196 nan 4.420 nan 0.000 0.267 78 P C 1.004 178.314 177.300 0.017 0.000 1.200 78 P CA 1.501 64.607 63.100 0.010 0.000 0.772 78 P CB 0.956 32.658 31.700 0.003 0.000 0.855 79 G N 0.887 109.697 108.800 0.017 0.000 2.257 79 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 79 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 79 G C 0.173 175.092 174.900 0.030 0.000 0.984 79 G CA 0.169 45.281 45.100 0.019 0.000 0.626 79 G HN 0.540 nan 8.290 nan 0.000 0.540 80 V N 2.065 122.006 119.914 0.044 0.000 2.479 80 V HA 0.474 4.594 4.120 0.000 0.000 0.281 80 V C 1.451 177.581 176.094 0.059 0.000 1.031 80 V CA 1.373 63.719 62.300 0.077 0.000 1.038 80 V CB 1.041 32.932 31.823 0.112 0.000 0.981 80 V HN 0.780 nan 8.190 nan 0.000 0.478 81 T N -0.620 113.954 114.554 0.033 0.000 3.009 81 T HA 0.068 4.418 4.350 0.000 0.000 0.267 81 T C 1.024 175.686 174.700 -0.063 0.000 0.942 81 T CA -0.188 61.910 62.100 -0.003 0.000 0.883 81 T CB -0.015 68.845 68.868 -0.013 0.000 1.192 81 T HN 0.451 nan 8.240 nan 0.000 0.524 82 N N 0.590 119.212 118.700 -0.131 0.000 2.467 82 N HA 0.225 4.966 4.740 0.000 0.000 0.184 82 N C -0.887 174.198 175.510 -0.707 0.000 1.106 82 N CA 0.539 53.344 53.050 -0.408 0.000 0.892 82 N CB 0.162 38.338 38.487 -0.518 0.000 0.969 82 N HN 0.394 nan 8.380 nan 0.000 0.454 83 F N 0.344 120.293 119.950 -0.002 0.000 2.599 83 F HA 0.413 4.940 4.527 0.000 0.000 0.311 83 F C -0.027 175.770 175.800 -0.004 0.000 1.076 83 F CA -1.051 56.947 58.000 -0.005 0.000 0.937 83 F CB 1.824 40.818 39.000 -0.011 0.000 1.282 83 F HN -0.212 nan 8.300 nan 0.000 0.460 84 K N 0.213 120.736 120.400 0.205 0.000 2.575 84 K HA 0.596 4.917 4.320 0.000 0.000 0.279 84 K C -3.443 173.212 176.600 0.091 0.000 0.969 84 K CA -2.256 54.096 56.287 0.108 0.000 0.868 84 K CB 2.014 34.551 32.500 0.062 0.000 1.457 84 K HN 0.095 nan 8.250 nan 0.000 0.426 85 P HA 0.016 nan 4.420 nan 0.000 0.260 85 P C 0.473 177.798 177.300 0.041 0.000 1.185 85 P CA 1.590 64.717 63.100 0.044 0.000 0.763 85 P CB 0.521 32.240 31.700 0.033 0.000 0.776 86 G N 2.485 111.308 108.800 0.039 0.000 2.278 86 G HA2 -0.167 3.793 3.960 0.000 0.000 0.210 86 G HA3 -0.167 3.793 3.960 0.000 0.000 0.210 86 G C -0.028 174.896 174.900 0.040 0.000 1.000 86 G CA -0.495 44.625 45.100 0.032 0.000 0.635 86 G HN 0.469 nan 8.290 nan 0.000 0.495 87 D N 1.718 122.157 120.400 0.065 0.000 2.455 87 D HA 0.310 4.951 4.640 0.000 0.000 0.241 87 D C 0.582 176.924 176.300 0.071 0.000 1.138 87 D CA 0.468 54.519 54.000 0.086 0.000 0.877 87 D CB 0.767 41.666 40.800 0.164 0.000 1.187 87 D HN 0.302 nan 8.370 nan 0.000 0.451 88 K N 1.305 121.742 120.400 0.062 0.000 2.312 88 K HA 0.322 4.642 4.320 0.000 0.000 0.287 88 K C -0.138 176.502 176.600 0.066 0.000 1.062 88 K CA -0.514 55.800 56.287 0.045 0.000 0.934 88 K CB 1.054 33.577 32.500 0.039 0.000 1.027 88 K HN 0.251 nan 8.250 nan 0.000 0.478 89 V N 0.764 120.697 119.914 0.032 0.000 3.040 89 V HA 0.642 4.763 4.120 0.000 0.000 0.312 89 V C -0.641 175.444 176.094 -0.014 0.000 1.115 89 V CA -1.067 61.249 62.300 0.025 0.000 0.998 89 V CB 1.920 33.718 31.823 -0.043 0.000 1.042 89 V HN 0.599 nan 8.190 nan 0.000 0.433 90 I N 3.847 124.411 120.570 -0.010 0.000 2.439 90 I HA 0.504 4.674 4.170 0.000 0.000 0.285 90 I C -2.542 173.471 176.117 -0.173 0.000 1.021 90 I CA -1.860 59.434 61.300 -0.010 0.000 1.091 90 I CB 2.917 40.985 38.000 0.113 0.000 1.242 90 I HN 0.575 nan 8.210 nan 0.000 0.439 91 P HA 0.525 nan 4.420 nan 0.000 0.278 91 P C -1.334 175.732 177.300 -0.390 0.000 1.266 91 P CA -0.221 62.565 63.100 -0.524 0.000 0.807 91 P CB 1.246 32.777 31.700 -0.282 0.000 1.094 92 F N -3.299 116.589 119.950 -0.104 0.000 2.688 92 F HA 0.347 4.874 4.527 0.000 0.000 0.308 92 F C 0.590 176.222 175.800 -0.280 0.000 1.117 92 F CA -1.341 56.515 58.000 -0.240 0.000 0.976 92 F CB -0.578 38.102 39.000 -0.532 0.000 1.291 92 F HN 0.254 nan 8.300 nan 0.000 0.439 93 F N 0.626 120.566 119.950 -0.016 0.000 2.502 93 F HA 0.538 5.065 4.527 0.000 0.000 0.298 93 F C 0.730 176.471 175.800 -0.097 0.000 1.111 93 F CA 0.174 58.118 58.000 -0.094 0.000 1.445 93 F CB -0.765 38.127 39.000 -0.180 0.000 1.081 93 F HN 0.567 nan 8.300 nan 0.000 0.558 94 A N 3.991 126.240 122.820 -0.951 0.000 2.478 94 A HA 0.456 4.776 4.320 0.000 0.000 0.327 94 A C -2.376 175.056 177.584 -0.253 0.000 1.431 94 A CA -1.723 49.925 52.037 -0.649 0.000 1.014 94 A CB -0.694 17.550 19.000 -1.260 0.000 1.143 94 A HN 0.154 nan 8.150 nan 0.000 0.532 95 P HA 0.165 nan 4.420 nan 0.000 0.274 95 P C -0.702 176.645 177.300 0.078 0.000 1.246 95 P CA -0.171 62.997 63.100 0.113 0.000 0.795 95 P CB 0.920 32.679 31.700 0.098 0.000 1.006 96 Q N 0.656 120.527 119.800 0.118 0.000 3.712 96 Q HA 0.178 4.518 4.340 0.000 0.000 0.242 96 Q C 0.869 176.930 176.000 0.101 0.000 0.837 96 Q CA -0.364 55.493 55.803 0.091 0.000 0.826 96 Q CB -0.588 28.193 28.738 0.072 0.000 1.529 96 Q HN 0.585 nan 8.270 nan 0.000 0.405 97 C N 0.809 120.160 119.300 0.085 0.000 2.403 97 C HA -0.003 4.457 4.460 0.000 0.000 0.282 97 C C 1.084 176.113 174.990 0.065 0.000 1.297 97 C CA 0.841 59.902 59.018 0.072 0.000 1.785 97 C CB -0.715 27.058 27.740 0.054 0.000 1.963 97 C HN 0.925 nan 8.230 nan 0.000 0.507 98 K N -0.472 119.965 120.400 0.061 0.000 3.160 98 K HA -0.214 4.106 4.320 0.000 0.000 0.280 98 K C 0.297 176.921 176.600 0.041 0.000 1.154 98 K CA 1.135 57.453 56.287 0.051 0.000 0.822 98 K CB -1.220 31.313 32.500 0.055 0.000 1.239 98 K HN 0.796 nan 8.250 nan 0.000 0.489 99 R N -0.680 119.843 120.500 0.039 0.000 2.592 99 R HA 0.160 4.500 4.340 0.000 0.000 0.439 99 R C -0.074 176.244 176.300 0.029 0.000 0.995 99 R CA 0.341 56.460 56.100 0.031 0.000 1.141 99 R CB 0.625 30.943 30.300 0.030 0.000 1.495 99 R HN 0.388 nan 8.270 nan 0.000 0.579 100 C N -2.395 116.924 119.300 0.032 0.000 3.213 100 C HA 0.489 4.949 4.460 0.000 0.000 0.319 100 C C 1.381 176.386 174.990 0.024 0.000 1.386 100 C CA -1.087 57.949 59.018 0.029 0.000 1.494 100 C CB 2.278 30.040 27.740 0.038 0.000 1.905 100 C HN 0.225 nan 8.230 nan 0.000 0.456 101 K N 0.311 120.722 120.400 0.018 0.000 2.097 101 K HA -0.009 4.312 4.320 0.000 0.000 0.205 101 K C 1.743 178.351 176.600 0.012 0.000 1.050 101 K CA 1.471 57.764 56.287 0.011 0.000 0.938 101 K CB -0.261 32.239 32.500 0.001 0.000 0.718 101 K HN 0.609 nan 8.250 nan 0.000 0.442 102 L N 0.565 121.798 121.223 0.016 0.000 2.083 102 L HA -0.206 4.134 4.340 0.000 0.000 0.209 102 L C 2.588 179.475 176.870 0.029 0.000 1.083 102 L CA 0.760 55.611 54.840 0.018 0.000 0.752 102 L CB -0.657 41.418 42.059 0.025 0.000 0.899 102 L HN 0.294 nan 8.230 nan 0.000 0.433 103 C N 0.062 119.384 119.300 0.037 0.000 2.425 103 C HA -0.117 4.343 4.460 0.000 0.000 0.277 103 C C 2.694 177.706 174.990 0.037 0.000 1.280 103 C CA 0.618 59.662 59.018 0.043 0.000 1.744 103 C CB -0.697 27.071 27.740 0.047 0.000 1.989 103 C HN 0.435 nan 8.230 nan 0.000 0.491 104 L N 0.030 121.270 121.223 0.029 0.000 2.395 104 L HA 0.021 4.361 4.340 0.000 0.000 0.218 104 L C 1.390 178.271 176.870 0.020 0.000 1.130 104 L CA 0.319 55.173 54.840 0.024 0.000 0.826 104 L CB -0.495 41.575 42.059 0.018 0.000 0.941 104 L HN 0.224 nan 8.230 nan 0.000 0.451 105 S N 1.007 116.718 115.700 0.017 0.000 2.548 105 S HA 0.175 4.645 4.470 0.000 0.000 0.277 105 S C -1.381 173.228 174.600 0.015 0.000 1.315 105 S CA -1.244 56.963 58.200 0.011 0.000 1.050 105 S CB 0.911 64.113 63.200 0.004 0.000 0.918 105 S HN 0.012 nan 8.310 nan 0.000 0.497 106 P HA 0.162 nan 4.420 nan 0.000 0.261 106 P C 0.914 178.216 177.300 0.003 0.000 1.268 106 P CA 0.185 63.292 63.100 0.011 0.000 0.833 106 P CB 0.145 31.851 31.700 0.009 0.000 1.231 107 L N -1.155 120.067 121.223 -0.001 0.000 2.509 107 L HA 0.163 4.503 4.340 0.000 0.000 0.222 107 L C 1.208 178.074 176.870 -0.007 0.000 1.123 107 L CA 0.757 55.593 54.840 -0.008 0.000 0.856 107 L CB -0.012 42.041 42.059 -0.011 0.000 0.985 107 L HN 0.059 nan 8.230 nan 0.000 0.456 108 T N -1.270 113.286 114.554 0.004 0.000 2.853 108 T HA 0.188 4.538 4.350 0.000 0.000 0.311 108 T C -0.228 174.497 174.700 0.041 0.000 1.307 108 T CA -0.728 61.380 62.100 0.014 0.000 1.019 108 T CB 1.320 70.188 68.868 0.001 0.000 1.264 108 T HN 0.181 nan 8.240 nan 0.000 0.497 109 N N 3.170 121.915 118.700 0.075 0.000 2.214 109 N HA 0.162 4.902 4.740 0.000 0.000 0.214 109 N C 0.218 175.815 175.510 0.145 0.000 1.132 109 N CA -0.304 52.819 53.050 0.123 0.000 0.856 109 N CB -0.039 38.553 38.487 0.176 0.000 1.020 109 N HN 0.493 nan 8.380 nan 0.000 0.509 110 L N 0.538 121.807 121.223 0.077 0.000 2.466 110 L HA 0.290 4.630 4.340 0.000 0.000 0.257 110 L C 0.188 177.095 176.870 0.061 0.000 1.189 110 L CA -0.595 54.263 54.840 0.030 0.000 0.813 110 L CB 1.014 43.047 42.059 -0.043 0.000 1.118 110 L HN 0.159 nan 8.230 nan 0.000 0.471 111 C N 0.344 119.689 119.300 0.074 0.000 2.609 111 C HA 0.534 4.994 4.460 0.000 0.000 0.313 111 C C 1.447 176.498 174.990 0.103 0.000 1.175 111 C CA -0.386 58.680 59.018 0.080 0.000 1.434 111 C CB 0.952 28.739 27.740 0.077 0.000 2.005 111 C HN 1.002 nan 8.230 nan 0.000 0.471 112 G N 2.896 111.753 108.800 0.095 0.000 2.527 112 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 112 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 112 G C 1.431 176.389 174.900 0.097 0.000 1.117 112 G CA 1.031 46.201 45.100 0.117 0.000 0.759 112 G HN 0.911 nan 8.290 nan 0.000 0.556 113 K N -0.438 119.999 120.400 0.062 0.000 2.147 113 K HA 0.021 4.341 4.320 0.000 0.000 0.205 113 K C 0.996 177.594 176.600 -0.004 0.000 1.049 113 K CA 0.028 56.333 56.287 0.030 0.000 0.936 113 K CB -0.230 32.287 32.500 0.028 0.000 0.722 113 K HN 0.281 nan 8.250 nan 0.000 0.446 114 L N 0.470 121.679 121.223 -0.023 0.000 2.479 114 L HA -0.006 4.334 4.340 0.000 0.000 0.270 114 L C 1.490 178.189 176.870 -0.285 0.000 1.236 114 L CA 0.518 55.233 54.840 -0.208 0.000 0.823 114 L CB 0.490 42.355 42.059 -0.323 0.000 1.098 114 L HN 0.154 nan 8.230 nan 0.000 0.500 115 R N -0.506 119.668 120.500 -0.544 0.000 2.773 115 R HA 0.095 4.435 4.340 0.000 0.000 0.196 115 R C 0.041 176.101 176.300 -0.400 0.000 0.938 115 R CA -0.291 55.622 56.100 -0.312 0.000 1.265 115 R CB 0.280 30.532 30.300 -0.080 0.000 1.668 115 R HN 0.472 nan 8.270 nan 0.000 0.583 116 N N 1.170 119.590 118.700 -0.467 0.000 2.767 116 N HA 0.094 4.835 4.740 0.000 0.000 0.238 116 N C -0.760 174.565 175.510 -0.308 0.000 1.083 116 N CA -0.048 52.873 53.050 -0.216 0.000 0.964 116 N CB 0.351 38.790 38.487 -0.080 0.000 1.252 116 N HN 0.022 nan 8.380 nan 0.000 0.512 117 F N 1.584 121.525 119.950 -0.015 0.000 2.696 117 F HA 0.263 4.790 4.527 0.000 0.000 0.296 117 F C 1.576 177.327 175.800 -0.081 0.000 1.181 117 F CA -0.058 57.907 58.000 -0.058 0.000 1.411 117 F CB 0.406 39.362 39.000 -0.073 0.000 1.014 117 F HN 0.179 nan 8.300 nan 0.000 0.512 118 K N -1.166 119.244 120.400 0.017 0.000 2.511 118 K HA 0.193 4.513 4.320 0.000 0.000 0.206 118 K C -0.555 175.758 176.600 -0.479 0.000 1.333 118 K CA 0.432 56.598 56.287 -0.201 0.000 0.957 118 K CB 0.617 33.021 32.500 -0.159 0.000 1.172 118 K HN 0.209 nan 8.250 nan 0.000 0.547 119 Y N 1.945 122.229 120.300 -0.026 0.000 2.490 119 Y HA 0.226 4.776 4.550 0.000 0.000 0.346 119 Y C -1.898 173.945 175.900 -0.095 0.000 1.023 119 Y CA -1.741 56.331 58.100 -0.047 0.000 1.142 119 Y CB 1.231 39.665 38.460 -0.044 0.000 1.126 119 Y HN -0.065 nan 8.280 nan 0.000 0.647 120 P HA -0.196 nan 4.420 nan 0.000 0.226 120 P C 1.619 178.845 177.300 -0.123 0.000 1.146 120 P CA 1.476 64.535 63.100 -0.069 0.000 0.773 120 P CB 0.324 32.024 31.700 -0.000 0.000 0.772 121 T N -0.309 114.190 114.554 -0.091 0.000 3.035 121 T HA -0.036 4.314 4.350 0.000 0.000 0.268 121 T C 1.468 176.053 174.700 -0.192 0.000 1.109 121 T CA 0.462 62.458 62.100 -0.174 0.000 1.119 121 T CB -0.802 68.053 68.868 -0.022 0.000 0.900 121 T HN 0.239 nan 8.240 nan 0.000 0.503 122 I N -1.674 118.824 120.570 -0.120 0.000 3.877 122 I HA 0.494 4.665 4.170 0.000 0.000 0.332 122 I C -0.187 175.831 176.117 -0.166 0.000 1.525 122 I CA -0.764 60.445 61.300 -0.152 0.000 1.146 122 I CB 0.035 37.947 38.000 -0.148 0.000 1.137 122 I HN -0.080 nan 8.210 nan 0.000 0.424 123 D N 1.541 121.834 120.400 -0.177 0.000 2.385 123 D HA 0.246 4.887 4.640 0.000 0.000 0.254 123 D C 0.165 176.374 176.300 -0.152 0.000 1.053 123 D CA 0.116 54.022 54.000 -0.157 0.000 0.992 123 D CB 1.084 41.781 40.800 -0.171 0.000 1.145 123 D HN 0.290 nan 8.370 nan 0.000 0.523 124 Q N -0.401 119.333 119.800 -0.109 0.000 2.457 124 Q HA -0.218 4.122 4.340 0.000 0.000 0.283 124 Q C 0.571 176.541 176.000 -0.050 0.000 1.234 124 Q CA 0.706 56.461 55.803 -0.081 0.000 0.877 124 Q CB -0.980 27.713 28.738 -0.074 0.000 1.250 124 Q HN 0.568 nan 8.270 nan 0.000 0.481 125 E N 0.194 120.374 120.200 -0.034 0.000 2.435 125 E HA 0.008 4.359 4.350 0.000 0.000 0.195 125 E C 0.390 177.102 176.600 0.187 0.000 1.029 125 E CA 0.579 57.013 56.400 0.055 0.000 0.865 125 E CB 0.345 29.993 29.700 -0.086 0.000 0.833 125 E HN 0.561 nan 8.360 nan 0.000 0.510 126 L N 0.609 121.859 121.223 0.045 0.000 2.469 126 L HA 0.325 4.665 4.340 0.000 0.000 0.256 126 L C 0.193 176.947 176.870 -0.193 0.000 1.006 126 L CA -1.308 53.511 54.840 -0.035 0.000 0.832 126 L CB 1.792 43.887 42.059 0.060 0.000 1.421 126 L HN -0.124 nan 8.230 nan 0.000 0.410 127 M N 0.392 119.803 119.600 -0.316 0.000 1.876 127 M HA 0.035 4.516 4.480 0.000 0.000 0.216 127 M C 1.550 177.769 176.300 -0.136 0.000 1.334 127 M CA 0.641 55.780 55.300 -0.269 0.000 0.951 127 M CB -0.274 32.163 32.600 -0.272 0.000 1.271 127 M HN 0.596 nan 8.290 nan 0.000 0.414 128 E N 0.878 121.013 120.200 -0.107 0.000 2.118 128 E HA -0.204 4.147 4.350 0.000 0.000 0.195 128 E C 0.439 177.012 176.600 -0.046 0.000 0.992 128 E CA 1.436 57.798 56.400 -0.063 0.000 0.804 128 E CB -0.389 29.282 29.700 -0.049 0.000 0.741 128 E HN 0.649 nan 8.360 nan 0.000 0.458 129 D N 0.709 121.079 120.400 -0.051 0.000 2.538 129 D HA 0.028 4.668 4.640 0.000 0.000 0.234 129 D C 0.416 176.699 176.300 -0.028 0.000 1.191 129 D CA -0.364 53.616 54.000 -0.033 0.000 0.828 129 D CB -0.012 40.769 40.800 -0.032 0.000 0.981 129 D HN -0.062 nan 8.370 nan 0.000 0.490 130 R N -0.464 120.019 120.500 -0.029 0.000 3.722 130 R HA -0.215 4.126 4.340 0.000 0.000 0.284 130 R C -0.448 175.849 176.300 -0.006 0.000 1.165 130 R CA 1.460 57.554 56.100 -0.010 0.000 0.779 130 R CB -2.469 27.834 30.300 0.005 0.000 1.179 130 R HN 0.548 nan 8.270 nan 0.000 0.491 131 T N -5.014 109.522 114.554 -0.030 0.000 2.927 131 T HA 0.727 5.077 4.350 0.000 0.000 0.286 131 T C -0.083 174.598 174.700 -0.032 0.000 1.040 131 T CA -0.117 61.970 62.100 -0.022 0.000 1.010 131 T CB 1.981 70.832 68.868 -0.028 0.000 1.177 131 T HN 0.187 nan 8.240 nan 0.000 0.546 132 S N -1.180 114.525 115.700 0.008 0.000 2.600 132 S HA 0.564 5.034 4.470 0.000 0.000 0.300 132 S C 0.254 174.883 174.600 0.049 0.000 1.087 132 S CA -0.939 57.315 58.200 0.090 0.000 0.965 132 S CB 1.342 64.632 63.200 0.151 0.000 1.089 132 S HN 0.662 nan 8.310 nan 0.000 0.496 133 R N 1.095 121.632 120.500 0.061 0.000 2.437 133 R HA 0.265 4.605 4.340 0.000 0.000 0.257 133 R C -0.967 175.198 176.300 -0.225 0.000 0.927 133 R CA 0.172 56.178 56.100 -0.157 0.000 1.078 133 R CB -0.254 29.886 30.300 -0.266 0.000 1.161 133 R HN 0.497 nan 8.270 nan 0.000 0.529 134 F N 0.580 120.543 119.950 0.022 0.000 2.420 134 F HA 0.441 4.969 4.527 0.000 0.000 0.342 134 F C 0.501 176.288 175.800 -0.020 0.000 1.113 134 F CA -0.523 57.447 58.000 -0.050 0.000 1.059 134 F CB 1.838 40.744 39.000 -0.157 0.000 1.128 134 F HN -0.355 nan 8.300 nan 0.000 0.475 135 T N 2.218 116.896 114.554 0.206 0.000 2.952 135 T HA 0.461 4.811 4.350 0.000 0.000 0.305 135 T C -1.683 173.090 174.700 0.122 0.000 1.064 135 T CA -0.617 61.560 62.100 0.129 0.000 1.008 135 T CB 1.573 70.496 68.868 0.093 0.000 1.078 135 T HN 0.778 nan 8.240 nan 0.000 0.459 136 C N 4.411 123.792 119.300 0.134 0.000 2.607 136 C HA 0.564 5.024 4.460 0.000 0.000 0.350 136 C C -0.277 174.839 174.990 0.209 0.000 1.101 136 C CA -0.639 58.481 59.018 0.169 0.000 1.282 136 C CB -0.616 27.237 27.740 0.188 0.000 1.825 136 C HN 1.077 nan 8.230 nan 0.000 0.460 137 K N 4.464 124.953 120.400 0.148 0.000 3.148 137 K HA -0.184 4.136 4.320 0.000 0.000 0.267 137 K C 1.038 177.692 176.600 0.091 0.000 0.996 137 K CA 1.069 57.421 56.287 0.108 0.000 0.737 137 K CB -1.518 31.044 32.500 0.104 0.000 1.308 137 K HN 1.943 nan 8.250 nan 0.000 0.470 138 G N -0.245 108.604 108.800 0.081 0.000 2.189 138 G HA2 -0.370 3.590 3.960 0.000 0.000 0.267 138 G HA3 -0.370 3.590 3.960 0.000 0.000 0.267 138 G C -0.001 174.945 174.900 0.076 0.000 0.975 138 G CA 0.821 45.959 45.100 0.064 0.000 0.644 138 G HN 0.430 nan 8.290 nan 0.000 0.537 139 R N 0.064 120.633 120.500 0.116 0.000 2.562 139 R HA 0.589 4.929 4.340 0.000 0.000 0.298 139 R C -0.433 175.928 176.300 0.101 0.000 0.961 139 R CA -0.465 55.709 56.100 0.124 0.000 0.881 139 R CB 1.594 32.022 30.300 0.213 0.000 1.159 139 R HN 0.122 nan 8.270 nan 0.000 0.450 140 S N 3.446 119.175 115.700 0.049 0.000 2.489 140 S HA 0.348 4.818 4.470 0.000 0.000 0.277 140 S C 0.060 174.639 174.600 -0.035 0.000 1.230 140 S CA -0.520 57.691 58.200 0.019 0.000 1.053 140 S CB 0.354 63.546 63.200 -0.014 0.000 0.955 140 S HN 0.286 nan 8.310 nan 0.000 0.488 141 I N 3.604 124.182 120.570 0.013 0.000 2.437 141 I HA 0.311 4.481 4.170 0.000 0.000 0.298 141 I C -0.084 176.079 176.117 0.076 0.000 0.984 141 I CA -0.835 60.448 61.300 -0.028 0.000 1.214 141 I CB 0.344 38.294 38.000 -0.084 0.000 1.365 141 I HN 0.516 nan 8.210 nan 0.000 0.469 142 Y N 4.251 124.620 120.300 0.115 0.000 2.457 142 Y HA 0.097 4.647 4.550 0.000 0.000 0.341 142 Y C 1.255 177.302 175.900 0.244 0.000 1.240 142 Y CA 0.540 58.747 58.100 0.177 0.000 1.437 142 Y CB 0.201 38.715 38.460 0.090 0.000 1.328 142 Y HN 0.408 nan 8.280 nan 0.000 0.588 143 H N 1.156 120.464 119.070 0.396 0.000 2.499 143 H HA 0.234 4.790 4.556 0.000 0.000 0.352 143 H C -1.256 174.248 175.328 0.293 0.000 1.237 143 H CA -0.598 55.676 56.048 0.376 0.000 1.343 143 H CB 1.324 31.238 29.762 0.252 0.000 1.578 143 H HN 0.493 nan 8.280 nan 0.000 0.577 144 F N 1.474 121.536 119.950 0.186 0.000 2.460 144 F HA 0.190 4.717 4.527 0.000 0.000 0.341 144 F C 0.256 176.075 175.800 0.031 0.000 1.130 144 F CA -0.761 57.262 58.000 0.039 0.000 0.962 144 F CB 0.510 39.488 39.000 -0.036 0.000 1.171 144 F HN 0.647 nan 8.300 nan 0.000 0.436 145 M N 5.180 124.434 119.600 -0.577 0.000 2.436 145 M HA -0.254 4.226 4.480 0.000 0.000 0.197 145 M C 1.142 177.367 176.300 -0.126 0.000 0.442 145 M CA 1.264 56.275 55.300 -0.483 0.000 0.473 145 M CB -1.925 30.169 32.600 -0.845 0.000 1.685 145 M HN 1.157 nan 8.290 nan 0.000 0.835 146 G N -1.851 106.932 108.800 -0.029 0.000 2.166 146 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 146 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 146 G C 0.307 175.244 174.900 0.062 0.000 0.986 146 G CA 0.516 45.628 45.100 0.019 0.000 0.683 146 G HN 0.528 nan 8.290 nan 0.000 0.527 147 V N -1.232 118.757 119.914 0.124 0.000 3.444 147 V HA 0.488 4.608 4.120 0.000 0.000 0.210 147 V C 1.674 177.885 176.094 0.195 0.000 1.217 147 V CA 1.160 63.535 62.300 0.124 0.000 1.302 147 V CB -0.023 31.881 31.823 0.135 0.000 1.341 147 V HN 1.045 nan 8.190 nan 0.000 0.522 148 S N 1.531 117.352 115.700 0.203 0.000 3.727 148 S HA -0.130 4.340 4.470 0.000 0.000 0.444 148 S C 1.123 175.758 174.600 0.059 0.000 0.867 148 S CA 0.596 58.884 58.200 0.147 0.000 1.324 148 S CB -1.091 62.284 63.200 0.291 0.000 0.890 148 S HN 0.924 nan 8.310 nan 0.000 0.599 149 S N -0.599 115.068 115.700 -0.055 0.000 2.527 149 S HA 0.135 4.605 4.470 0.000 0.000 0.222 149 S C 0.530 175.215 174.600 0.142 0.000 0.985 149 S CA 0.063 58.256 58.200 -0.012 0.000 0.921 149 S CB -0.189 62.988 63.200 -0.039 0.000 0.772 149 S HN 0.477 nan 8.310 nan 0.000 0.529 150 F N 3.167 123.166 119.950 0.080 0.000 2.783 150 F HA 0.610 5.137 4.527 0.000 0.000 0.338 150 F C 0.824 176.702 175.800 0.130 0.000 1.178 150 F CA -1.289 56.814 58.000 0.171 0.000 1.343 150 F CB -1.238 37.900 39.000 0.230 0.000 1.496 150 F HN 0.175 nan 8.300 nan 0.000 0.583 151 S N -0.444 115.320 115.700 0.107 0.000 2.537 151 S HA 0.214 4.685 4.470 0.000 0.000 0.271 151 S C 0.633 175.104 174.600 -0.215 0.000 1.148 151 S CA -0.541 57.665 58.200 0.011 0.000 0.868 151 S CB 1.609 64.796 63.200 -0.021 0.000 1.115 151 S HN 0.371 nan 8.310 nan 0.000 0.461 152 Q N 1.500 121.127 119.800 -0.287 0.000 2.170 152 Q HA 0.044 4.384 4.340 0.000 0.000 0.203 152 Q C -0.878 174.636 176.000 -0.810 0.000 0.976 152 Q CA 1.578 56.880 55.803 -0.835 0.000 0.858 152 Q CB 0.072 28.527 28.738 -0.472 0.000 0.907 152 Q HN 0.688 nan 8.270 nan 0.000 0.433 153 Y N -1.328 118.865 120.300 -0.177 0.000 2.477 153 Y HA 0.515 5.065 4.550 0.000 0.000 0.347 153 Y C -0.312 175.621 175.900 0.055 0.000 0.981 153 Y CA -0.779 57.270 58.100 -0.085 0.000 1.033 153 Y CB 2.431 40.861 38.460 -0.049 0.000 1.245 153 Y HN -0.237 nan 8.280 nan 0.000 0.455 154 T N 1.467 116.130 114.554 0.182 0.000 2.864 154 T HA 0.770 5.121 4.350 0.000 0.000 0.299 154 T C -1.999 172.746 174.700 0.074 0.000 1.166 154 T CA -0.552 61.687 62.100 0.231 0.000 1.007 154 T CB 1.228 70.234 68.868 0.231 0.000 1.219 154 T HN 0.347 nan 8.240 nan 0.000 0.506 155 V N 3.376 123.291 119.914 0.001 0.000 2.540 155 V HA 0.793 4.913 4.120 0.000 0.000 0.302 155 V C -0.145 175.929 176.094 -0.033 0.000 1.035 155 V CA -0.616 61.652 62.300 -0.054 0.000 0.873 155 V CB 1.371 33.129 31.823 -0.108 0.000 0.992 155 V HN 0.894 nan 8.190 nan 0.000 0.428 156 V N 1.447 121.307 119.914 -0.091 0.000 2.962 156 V HA 0.781 4.901 4.120 0.000 0.000 0.313 156 V C 0.034 176.043 176.094 -0.142 0.000 1.099 156 V CA -0.708 61.527 62.300 -0.109 0.000 0.971 156 V CB 1.993 33.733 31.823 -0.139 0.000 1.028 156 V HN 0.818 nan 8.190 nan 0.000 0.430 157 S N 0.767 116.391 115.700 -0.125 0.000 2.568 157 S HA 0.093 4.564 4.470 0.000 0.000 0.282 157 S C 0.966 175.504 174.600 -0.104 0.000 1.338 157 S CA 0.658 58.799 58.200 -0.098 0.000 1.045 157 S CB 0.565 63.723 63.200 -0.070 0.000 0.873 157 S HN 1.022 nan 8.310 nan 0.000 0.516 158 E N 2.602 122.769 120.200 -0.055 0.000 2.396 158 E HA -0.123 4.227 4.350 0.000 0.000 0.200 158 E C 1.721 178.349 176.600 0.046 0.000 1.023 158 E CA 0.921 57.320 56.400 -0.002 0.000 0.857 158 E CB -0.201 29.562 29.700 0.104 0.000 0.775 158 E HN 0.769 nan 8.360 nan 0.000 0.525 159 A N 0.385 123.222 122.820 0.028 0.000 2.169 159 A HA -0.010 4.310 4.320 0.000 0.000 0.212 159 A C 0.901 178.553 177.584 0.112 0.000 1.153 159 A CA 0.438 52.526 52.037 0.085 0.000 0.756 159 A CB 0.002 19.042 19.000 0.067 0.000 0.813 159 A HN 0.148 nan 8.150 nan 0.000 0.471 160 N N -0.114 118.541 118.700 -0.075 0.000 2.389 160 N HA 0.413 5.154 4.740 0.000 0.000 0.260 160 N C -1.071 173.811 175.510 -1.046 0.000 1.191 160 N CA -0.201 52.669 53.050 -0.300 0.000 0.885 160 N CB 0.936 39.311 38.487 -0.186 0.000 1.162 160 N HN 0.385 nan 8.380 nan 0.000 0.512 161 L N -3.391 117.270 121.223 -0.937 0.000 2.710 161 L HA 0.963 5.303 4.340 0.000 0.000 0.260 161 L C -1.581 175.191 176.870 -0.163 0.000 0.993 161 L CA -1.960 52.328 54.840 -0.920 0.000 0.877 161 L CB 0.735 42.450 42.059 -0.574 0.000 1.461 161 L HN -0.160 nan 8.230 nan 0.000 0.413 162 A N 0.761 123.617 122.820 0.061 0.000 2.486 162 A HA 0.859 5.179 4.320 0.000 0.000 0.300 162 A C -0.741 177.025 177.584 0.302 0.000 1.048 162 A CA -0.730 51.509 52.037 0.338 0.000 0.696 162 A CB 1.734 20.982 19.000 0.413 0.000 1.278 162 A HN 0.965 nan 8.150 nan 0.000 0.405 163 R N 0.772 121.488 120.500 0.361 0.000 2.539 163 R HA 0.583 4.924 4.340 0.000 0.000 0.275 163 R C -0.356 176.034 176.300 0.150 0.000 1.077 163 R CA 0.079 56.344 56.100 0.276 0.000 1.097 163 R CB 0.701 31.106 30.300 0.176 0.000 1.018 163 R HN 1.004 nan 8.270 nan 0.000 0.483 164 V N -0.479 119.503 119.914 0.114 0.000 3.160 164 V HA 0.336 4.457 4.120 0.000 0.000 0.310 164 V C -0.617 175.511 176.094 0.057 0.000 1.181 164 V CA -1.258 61.091 62.300 0.082 0.000 1.047 164 V CB 1.559 33.433 31.823 0.084 0.000 1.068 164 V HN 0.868 nan 8.190 nan 0.000 0.441 165 D N 1.208 121.633 120.400 0.043 0.000 2.836 165 D HA -0.051 4.590 4.640 0.000 0.000 0.220 165 D C 0.704 177.020 176.300 0.027 0.000 1.094 165 D CA 0.986 55.002 54.000 0.026 0.000 0.820 165 D CB 0.734 41.544 40.800 0.017 0.000 1.171 165 D HN 0.729 nan 8.370 nan 0.000 0.507 166 D N 2.696 123.107 120.400 0.019 0.000 2.219 166 D HA -0.115 4.526 4.640 0.000 0.000 0.205 166 D C 0.890 177.198 176.300 0.013 0.000 0.970 166 D CA 0.960 54.970 54.000 0.018 0.000 0.851 166 D CB 0.061 40.868 40.800 0.012 0.000 0.943 166 D HN 0.616 nan 8.370 nan 0.000 0.488 167 E N 0.074 120.278 120.200 0.006 0.000 2.403 167 E HA 0.269 4.619 4.350 0.000 0.000 0.188 167 E C 0.045 176.650 176.600 0.009 0.000 1.056 167 E CA -0.328 56.072 56.400 0.000 0.000 0.892 167 E CB 0.484 30.175 29.700 -0.016 0.000 1.049 167 E HN 0.110 nan 8.360 nan 0.000 0.465 168 A N 2.049 124.885 122.820 0.027 0.000 2.440 168 A HA 0.080 4.401 4.320 0.000 0.000 0.251 168 A C 0.183 177.803 177.584 0.060 0.000 1.089 168 A CA -0.400 51.670 52.037 0.055 0.000 0.779 168 A CB 0.159 19.196 19.000 0.063 0.000 1.022 168 A HN 0.089 nan 8.150 nan 0.000 0.492 169 N N 2.825 121.581 118.700 0.094 0.000 2.448 169 N HA 0.173 4.913 4.740 0.000 0.000 0.250 169 N C 0.745 176.293 175.510 0.064 0.000 1.136 169 N CA -0.231 52.868 53.050 0.082 0.000 0.953 169 N CB -0.102 38.456 38.487 0.117 0.000 1.251 169 N HN 0.587 nan 8.380 nan 0.000 0.502 170 L N 2.003 123.251 121.223 0.042 0.000 2.263 170 L HA -0.154 4.186 4.340 0.000 0.000 0.216 170 L C 1.519 178.404 176.870 0.026 0.000 1.111 170 L CA 1.148 56.006 54.840 0.029 0.000 0.773 170 L CB -0.232 41.839 42.059 0.021 0.000 0.906 170 L HN 0.578 nan 8.230 nan 0.000 0.439 171 E N -0.427 119.791 120.200 0.030 0.000 2.478 171 E HA -0.083 4.268 4.350 0.000 0.000 0.198 171 E C 1.789 178.390 176.600 0.002 0.000 1.046 171 E CA 0.275 56.690 56.400 0.026 0.000 0.870 171 E CB 0.257 29.975 29.700 0.031 0.000 0.818 171 E HN 0.408 nan 8.360 nan 0.000 0.527 172 R N -0.688 119.798 120.500 -0.024 0.000 2.428 172 R HA 0.109 4.449 4.340 0.000 0.000 0.193 172 R C 2.080 178.258 176.300 -0.204 0.000 0.852 172 R CA 0.156 56.186 56.100 -0.117 0.000 1.055 172 R CB -0.433 29.784 30.300 -0.139 0.000 1.343 172 R HN -0.017 nan 8.270 nan 0.000 0.655 173 V N 2.815 122.640 119.914 -0.149 0.000 2.828 173 V HA -0.257 3.863 4.120 0.000 0.000 0.260 173 V C 2.505 178.567 176.094 -0.053 0.000 1.101 173 V CA 2.028 64.251 62.300 -0.128 0.000 1.123 173 V CB -0.697 31.127 31.823 0.000 0.000 0.704 173 V HN 0.516 nan 8.190 nan 0.000 0.493 174 C N -1.099 118.187 119.300 -0.023 0.000 2.411 174 C HA -0.137 4.323 4.460 0.000 0.000 0.279 174 C C 2.380 177.394 174.990 0.040 0.000 1.288 174 C CA 0.397 59.428 59.018 0.021 0.000 1.764 174 C CB -1.673 26.085 27.740 0.031 0.000 1.974 174 C HN 0.516 nan 8.230 nan 0.000 0.498 175 L N 0.746 121.972 121.223 0.005 0.000 2.187 175 L HA -0.089 4.252 4.340 0.000 0.000 0.213 175 L C 2.657 179.600 176.870 0.121 0.000 1.100 175 L CA 1.432 56.302 54.840 0.049 0.000 0.765 175 L CB -0.632 41.426 42.059 -0.001 0.000 0.904 175 L HN 0.347 nan 8.230 nan 0.000 0.437 176 I N 0.184 120.808 120.570 0.089 0.000 3.083 176 I HA -0.150 4.021 4.170 0.000 0.000 0.273 176 I C 2.293 178.555 176.117 0.242 0.000 1.297 176 I CA 0.809 62.205 61.300 0.161 0.000 1.452 176 I CB -0.474 37.581 38.000 0.092 0.000 1.078 176 I HN 0.250 nan 8.210 nan 0.000 0.484 177 G N -0.853 108.087 108.800 0.233 0.000 2.572 177 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 177 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 177 G C 1.110 176.277 174.900 0.446 0.000 1.133 177 G CA 0.860 46.145 45.100 0.309 0.000 0.791 177 G HN 0.517 nan 8.290 nan 0.000 0.538 178 C N -2.890 116.648 119.300 0.397 0.000 3.322 178 C HA 0.370 4.831 4.460 0.000 0.000 0.233 178 C C 2.806 177.974 174.990 0.296 0.000 2.488 178 C CA 1.501 60.815 59.018 0.494 0.000 1.184 178 C CB -0.653 27.377 27.740 0.482 0.000 1.410 178 C HN 0.430 nan 8.230 nan 0.000 0.670 179 G N 1.136 110.068 108.800 0.220 0.000 2.764 179 G HA2 -0.330 3.630 3.960 0.000 0.000 0.219 179 G HA3 -0.330 3.630 3.960 0.000 0.000 0.219 179 G C 1.297 176.263 174.900 0.110 0.000 1.259 179 G CA 1.898 47.093 45.100 0.158 0.000 0.793 179 G HN 0.734 nan 8.290 nan 0.000 0.633 180 F N 2.003 121.946 119.950 -0.012 0.000 2.069 180 F HA -0.100 4.427 4.527 0.000 0.000 0.298 180 F C 3.026 178.791 175.800 -0.059 0.000 1.113 180 F CA 2.096 60.046 58.000 -0.084 0.000 1.214 180 F CB -0.517 38.366 39.000 -0.194 0.000 0.978 180 F HN 0.173 nan 8.300 nan 0.000 0.474 181 S N -0.128 115.483 115.700 -0.148 0.000 2.387 181 S HA -0.212 4.258 4.470 0.000 0.000 0.230 181 S C 2.155 176.628 174.600 -0.211 0.000 1.035 181 S CA 1.503 59.531 58.200 -0.285 0.000 1.014 181 S CB -0.575 62.348 63.200 -0.461 0.000 0.836 181 S HN 0.472 nan 8.310 nan 0.000 0.466 182 S N 1.065 116.647 115.700 -0.197 0.000 2.345 182 S HA 0.023 4.493 4.470 0.000 0.000 0.219 182 S C 2.269 176.806 174.600 -0.105 0.000 1.031 182 S CA 0.979 59.107 58.200 -0.120 0.000 0.984 182 S CB -0.932 62.283 63.200 0.024 0.000 0.874 182 S HN 0.631 nan 8.310 nan 0.000 0.451 183 G N 0.466 109.200 108.800 -0.110 0.000 2.433 183 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 183 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 183 G C 1.293 176.100 174.900 -0.155 0.000 1.186 183 G CA 0.923 45.959 45.100 -0.106 0.000 0.779 183 G HN 0.472 nan 8.290 nan 0.000 0.543 184 Y N 1.932 121.946 120.300 -0.477 0.000 2.081 184 Y HA -0.112 4.438 4.550 0.000 0.000 0.280 184 Y C 2.842 178.608 175.900 -0.224 0.000 1.163 184 Y CA 1.874 59.669 58.100 -0.509 0.000 1.135 184 Y CB -0.689 37.072 38.460 -1.165 0.000 0.970 184 Y HN 0.123 nan 8.280 nan 0.000 0.498 185 G N -0.758 108.007 108.800 -0.058 0.000 2.443 185 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 185 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 185 G C 1.800 176.392 174.900 -0.514 0.000 1.131 185 G CA 0.800 45.605 45.100 -0.493 0.000 0.775 185 G HN 0.627 nan 8.290 nan 0.000 0.547 186 A N 1.167 123.807 122.820 -0.300 0.000 1.902 186 A HA 0.256 4.576 4.320 0.000 0.000 0.217 186 A C 2.777 180.226 177.584 -0.224 0.000 1.181 186 A CA 2.221 54.127 52.037 -0.217 0.000 0.623 186 A CB -0.663 18.267 19.000 -0.117 0.000 0.818 186 A HN 0.687 nan 8.150 nan 0.000 0.443 187 A N -0.352 122.320 122.820 -0.248 0.000 1.897 187 A HA 0.049 4.369 4.320 0.000 0.000 0.215 187 A C 2.108 179.501 177.584 -0.320 0.000 1.181 187 A CA 1.415 53.304 52.037 -0.246 0.000 0.620 187 A CB -0.474 18.394 19.000 -0.220 0.000 0.821 187 A HN 0.476 nan 8.150 nan 0.000 0.443 188 I N -0.137 120.186 120.570 -0.411 0.000 2.277 188 I HA -0.147 4.023 4.170 0.000 0.000 0.243 188 I C 1.934 177.814 176.117 -0.396 0.000 1.094 188 I CA 1.041 62.092 61.300 -0.416 0.000 1.393 188 I CB -0.257 37.440 38.000 -0.505 0.000 1.078 188 I HN 0.297 nan 8.210 nan 0.000 0.417 189 N N -0.245 118.157 118.700 -0.498 0.000 2.368 189 N HA -0.003 4.738 4.740 0.000 0.000 0.178 189 N C 1.754 177.100 175.510 -0.274 0.000 1.021 189 N CA 1.313 54.106 53.050 -0.429 0.000 0.875 189 N CB -0.228 37.887 38.487 -0.620 0.000 1.020 189 N HN 0.246 nan 8.380 nan 0.000 0.433 190 T N 1.067 115.470 114.554 -0.251 0.000 2.837 190 T HA 0.163 4.513 4.350 0.000 0.000 0.248 190 T C 2.076 176.726 174.700 -0.082 0.000 1.033 190 T CA 1.010 63.027 62.100 -0.138 0.000 1.150 190 T CB -0.257 68.546 68.868 -0.109 0.000 0.865 190 T HN 0.235 nan 8.240 nan 0.000 0.425 191 A N 1.119 123.882 122.820 -0.094 0.000 1.968 191 A HA 0.085 4.405 4.320 0.000 0.000 0.217 191 A C 0.922 178.471 177.584 -0.058 0.000 1.169 191 A CA 0.792 52.819 52.037 -0.017 0.000 0.638 191 A CB -0.442 18.538 19.000 -0.034 0.000 0.812 191 A HN 0.558 nan 8.150 nan 0.000 0.446 192 K N -0.686 119.605 120.400 -0.181 0.000 3.244 192 K HA -0.111 4.209 4.320 0.000 0.000 0.270 192 K C -0.558 175.806 176.600 -0.395 0.000 1.016 192 K CA 0.352 56.519 56.287 -0.200 0.000 0.754 192 K CB -2.167 30.294 32.500 -0.064 0.000 1.326 192 K HN 0.264 nan 8.250 nan 0.000 0.465 193 V N 1.590 121.139 119.914 -0.608 0.000 2.694 193 V HA -0.017 4.103 4.120 0.000 0.000 0.306 193 V C 1.283 177.086 176.094 -0.484 0.000 1.054 193 V CA 0.736 62.467 62.300 -0.947 0.000 1.161 193 V CB 0.970 32.437 31.823 -0.595 0.000 0.916 193 V HN 0.513 nan 8.190 nan 0.000 0.490 194 T N 3.991 118.329 114.554 -0.359 0.000 2.925 194 T HA 0.547 4.897 4.350 0.000 0.000 0.285 194 T C -2.782 171.906 174.700 -0.019 0.000 1.021 194 T CA -2.498 59.562 62.100 -0.068 0.000 1.042 194 T CB 1.681 70.599 68.868 0.085 0.000 1.037 194 T HN 0.411 nan 8.240 nan 0.000 0.481 195 P HA 0.260 nan 4.420 nan 0.000 0.264 195 P C 1.147 178.463 177.300 0.027 0.000 1.193 195 P CA 1.169 64.271 63.100 0.004 0.000 0.763 195 P CB 0.123 31.823 31.700 0.001 0.000 0.810 196 G N 1.835 110.654 108.800 0.032 0.000 2.184 196 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 196 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 196 G C 0.457 175.402 174.900 0.074 0.000 0.975 196 G CA 0.395 45.521 45.100 0.043 0.000 0.642 196 G HN 0.775 nan 8.290 nan 0.000 0.536 197 S N -0.880 114.884 115.700 0.107 0.000 2.655 197 S HA 0.698 5.168 4.470 0.000 0.000 0.265 197 S C 0.112 174.811 174.600 0.164 0.000 1.240 197 S CA 0.491 58.806 58.200 0.192 0.000 0.986 197 S CB 1.866 65.289 63.200 0.372 0.000 0.985 197 S HN 0.522 nan 8.310 nan 0.000 0.562 198 T N 1.085 115.760 114.554 0.201 0.000 2.779 198 T HA 0.578 4.928 4.350 0.000 0.000 0.280 198 T C -0.560 174.248 174.700 0.181 0.000 0.987 198 T CA -0.433 61.752 62.100 0.142 0.000 0.966 198 T CB 0.043 68.974 68.868 0.105 0.000 0.933 198 T HN 0.786 nan 8.240 nan 0.000 0.442 199 C N 2.440 121.815 119.300 0.124 0.000 2.719 199 C HA 0.994 5.455 4.460 0.000 0.000 0.327 199 C C 0.147 175.172 174.990 0.058 0.000 1.238 199 C CA -0.858 58.238 59.018 0.129 0.000 1.727 199 C CB 1.142 28.937 27.740 0.091 0.000 2.256 199 C HN 0.987 nan 8.230 nan 0.000 0.489 200 A N 0.904 123.764 122.820 0.066 0.000 2.398 200 A HA 0.786 5.107 4.320 0.000 0.000 0.301 200 A C -1.431 176.145 177.584 -0.013 0.000 1.041 200 A CA -0.270 51.745 52.037 -0.037 0.000 0.711 200 A CB 1.044 20.045 19.000 0.002 0.000 1.240 200 A HN 0.746 nan 8.150 nan 0.000 0.420 201 V N 2.796 122.621 119.914 -0.150 0.000 2.443 201 V HA 0.466 4.586 4.120 0.000 0.000 0.293 201 V C -1.291 174.721 176.094 -0.137 0.000 1.021 201 V CA -0.314 61.972 62.300 -0.023 0.000 0.848 201 V CB 0.969 32.797 31.823 0.009 0.000 0.998 201 V HN 0.700 nan 8.190 nan 0.000 0.424 202 F N 2.483 122.454 119.950 0.036 0.000 2.410 202 F HA 0.769 5.296 4.527 0.000 0.000 0.349 202 F C 0.903 176.725 175.800 0.037 0.000 1.117 202 F CA -0.362 57.662 58.000 0.041 0.000 1.104 202 F CB 1.561 40.578 39.000 0.028 0.000 1.122 202 F HN 0.768 nan 8.300 nan 0.000 0.483 203 G N 3.738 112.647 108.800 0.182 0.000 3.439 203 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 203 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 203 G C -0.879 174.076 174.900 0.092 0.000 1.075 203 G CA -1.091 44.081 45.100 0.120 0.000 0.926 203 G HN 0.724 nan 8.290 nan 0.000 0.485 204 L N 2.891 124.161 121.223 0.078 0.000 3.108 204 L HA 0.449 4.789 4.340 0.000 0.000 0.251 204 L C 1.598 178.504 176.870 0.060 0.000 1.315 204 L CA 0.070 54.955 54.840 0.075 0.000 1.048 204 L CB 0.047 42.161 42.059 0.093 0.000 1.432 204 L HN 0.742 nan 8.230 nan 0.000 0.543 205 G N -0.910 107.926 108.800 0.060 0.000 2.582 205 G HA2 0.034 3.994 3.960 0.000 0.000 0.232 205 G HA3 0.034 3.994 3.960 0.000 0.000 0.232 205 G C 0.998 175.940 174.900 0.071 0.000 1.458 205 G CA 0.063 45.201 45.100 0.063 0.000 1.062 205 G HN 0.242 nan 8.290 nan 0.000 0.566 206 C N -1.479 117.869 119.300 0.079 0.000 2.462 206 C HA -0.047 4.413 4.460 0.000 0.000 0.278 206 C C 3.110 178.147 174.990 0.078 0.000 1.253 206 C CA 1.314 60.384 59.018 0.087 0.000 1.713 206 C CB -1.074 26.725 27.740 0.098 0.000 2.049 206 C HN 0.319 nan 8.230 nan 0.000 0.477 207 V N 1.551 121.506 119.914 0.068 0.000 2.252 207 V HA -0.114 4.006 4.120 0.000 0.000 0.249 207 V C 2.839 178.952 176.094 0.032 0.000 1.056 207 V CA 2.522 64.848 62.300 0.042 0.000 1.022 207 V CB -1.691 30.158 31.823 0.044 0.000 0.641 207 V HN 0.711 nan 8.190 nan 0.000 0.445 208 G N -0.541 108.288 108.800 0.048 0.000 2.442 208 G HA2 -0.214 3.747 3.960 0.000 0.000 0.219 208 G HA3 -0.214 3.747 3.960 0.000 0.000 0.219 208 G C 1.590 176.522 174.900 0.053 0.000 1.141 208 G CA 1.027 46.159 45.100 0.053 0.000 0.763 208 G HN 0.475 nan 8.290 nan 0.000 0.554 209 L N 0.571 121.832 121.223 0.063 0.000 2.072 209 L HA -0.033 4.307 4.340 0.000 0.000 0.205 209 L C 3.103 180.020 176.870 0.079 0.000 1.079 209 L CA 1.084 55.970 54.840 0.076 0.000 0.752 209 L CB -0.290 41.821 42.059 0.087 0.000 0.906 209 L HN 0.148 nan 8.230 nan 0.000 0.436 210 S N -0.062 115.674 115.700 0.060 0.000 2.423 210 S HA -0.089 4.381 4.470 0.000 0.000 0.231 210 S C 2.116 176.703 174.600 -0.022 0.000 1.014 210 S CA 0.995 59.195 58.200 -0.001 0.000 0.965 210 S CB -0.142 62.951 63.200 -0.180 0.000 0.785 210 S HN 0.477 nan 8.310 nan 0.000 0.495 211 A N 1.236 124.048 122.820 -0.013 0.000 1.968 211 A HA 0.095 4.415 4.320 0.000 0.000 0.217 211 A C 1.984 179.569 177.584 0.002 0.000 1.169 211 A CA 0.777 52.799 52.037 -0.025 0.000 0.638 211 A CB -0.468 18.527 19.000 -0.008 0.000 0.812 211 A HN 0.480 nan 8.150 nan 0.000 0.446 212 I N -0.419 120.171 120.570 0.034 0.000 2.286 212 I HA -0.188 3.983 4.170 0.000 0.000 0.245 212 I C 2.208 178.369 176.117 0.075 0.000 1.104 212 I CA 1.000 62.327 61.300 0.045 0.000 1.397 212 I CB -0.243 37.789 38.000 0.053 0.000 1.072 212 I HN 0.276 nan 8.210 nan 0.000 0.417 213 I N 0.787 121.427 120.570 0.118 0.000 2.286 213 I HA -0.230 3.940 4.170 0.000 0.000 0.248 213 I C 2.625 178.886 176.117 0.241 0.000 1.115 213 I CA 1.648 63.066 61.300 0.195 0.000 1.392 213 I CB -0.827 37.319 38.000 0.244 0.000 1.065 213 I HN 0.275 nan 8.210 nan 0.000 0.418 214 G N -0.104 108.801 108.800 0.175 0.000 2.402 214 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 214 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 214 G C 1.716 176.571 174.900 -0.075 0.000 1.162 214 G CA 0.831 45.910 45.100 -0.035 0.000 0.777 214 G HN 0.393 nan 8.290 nan 0.000 0.539 215 C N -0.020 119.255 119.300 -0.042 0.000 2.429 215 C HA 0.056 4.516 4.460 0.000 0.000 0.277 215 C C 2.749 177.732 174.990 -0.013 0.000 1.262 215 C CA 1.212 60.196 59.018 -0.055 0.000 1.733 215 C CB -0.580 27.143 27.740 -0.029 0.000 2.010 215 C HN 0.555 nan 8.230 nan 0.000 0.483 216 K N 0.496 120.920 120.400 0.040 0.000 2.057 216 K HA -0.106 4.214 4.320 0.000 0.000 0.207 216 K C 1.651 178.297 176.600 0.077 0.000 1.049 216 K CA 1.420 57.745 56.287 0.063 0.000 0.931 216 K CB -0.264 32.292 32.500 0.093 0.000 0.714 216 K HN 0.230 nan 8.250 nan 0.000 0.440 217 I N 1.143 121.784 120.570 0.118 0.000 2.286 217 I HA -0.183 3.988 4.170 0.000 0.000 0.248 217 I C 1.994 178.144 176.117 0.054 0.000 1.115 217 I CA 1.348 62.735 61.300 0.144 0.000 1.392 217 I CB -0.591 37.575 38.000 0.277 0.000 1.065 217 I HN 0.241 nan 8.210 nan 0.000 0.418 218 A N -0.528 122.281 122.820 -0.018 0.000 2.168 218 A HA 0.276 4.597 4.320 0.000 0.000 0.215 218 A C 1.947 179.507 177.584 -0.039 0.000 1.152 218 A CA 1.029 53.028 52.037 -0.065 0.000 0.716 218 A CB -0.872 18.037 19.000 -0.151 0.000 0.794 218 A HN 0.655 nan 8.150 nan 0.000 0.465 219 G N -2.411 106.384 108.800 -0.008 0.000 2.144 219 G HA2 0.166 4.126 3.960 0.000 0.000 0.218 219 G HA3 0.166 4.126 3.960 0.000 0.000 0.218 219 G C 0.399 175.302 174.900 0.006 0.000 0.988 219 G CA 0.178 45.281 45.100 0.005 0.000 0.659 219 G HN 1.563 nan 8.290 nan 0.000 0.522 220 A N 0.418 123.236 122.820 -0.002 0.000 2.555 220 A HA 0.597 4.918 4.320 0.000 0.000 0.233 220 A C 1.684 179.286 177.584 0.029 0.000 1.060 220 A CA 1.426 53.473 52.037 0.016 0.000 0.759 220 A CB 0.311 19.316 19.000 0.009 0.000 0.995 220 A HN 1.715 nan 8.150 nan 0.000 0.506 221 S N 1.203 116.926 115.700 0.039 0.000 2.492 221 S HA 0.206 4.676 4.470 0.000 0.000 0.218 221 S C 0.755 175.373 174.600 0.030 0.000 1.016 221 S CA 0.330 58.550 58.200 0.034 0.000 0.916 221 S CB 0.062 63.284 63.200 0.036 0.000 0.791 221 S HN 0.801 nan 8.310 nan 0.000 0.513 222 R N 0.042 120.563 120.500 0.035 0.000 2.651 222 R HA 0.694 5.035 4.340 0.000 0.000 0.278 222 R C -2.112 174.202 176.300 0.023 0.000 1.010 222 R CA -0.702 55.413 56.100 0.024 0.000 0.896 222 R CB 1.442 31.757 30.300 0.024 0.000 1.211 222 R HN 0.301 nan 8.270 nan 0.000 0.456 223 I N 5.970 126.542 120.570 0.004 0.000 2.531 223 I HA 0.311 4.481 4.170 0.000 0.000 0.283 223 I C -0.606 175.487 176.117 -0.039 0.000 1.083 223 I CA -0.510 60.787 61.300 -0.005 0.000 1.071 223 I CB 1.960 39.962 38.000 0.003 0.000 1.210 223 I HN 0.472 nan 8.210 nan 0.000 0.450 224 I N 5.548 126.079 120.570 -0.063 0.000 2.297 224 I HA 0.469 4.639 4.170 0.000 0.000 0.291 224 I C 0.611 176.628 176.117 -0.167 0.000 1.033 224 I CA -0.281 60.948 61.300 -0.119 0.000 1.253 224 I CB 1.351 39.273 38.000 -0.130 0.000 1.396 224 I HN 0.580 nan 8.210 nan 0.000 0.476 225 A N 7.978 130.705 122.820 -0.155 0.000 2.274 225 A HA 0.771 5.091 4.320 0.000 0.000 0.309 225 A C -0.602 176.899 177.584 -0.138 0.000 1.226 225 A CA -0.322 51.643 52.037 -0.121 0.000 0.853 225 A CB 0.207 19.195 19.000 -0.020 0.000 1.146 225 A HN 0.595 nan 8.150 nan 0.000 0.518 226 I N 2.467 122.943 120.570 -0.158 0.000 2.436 226 I HA 0.507 4.677 4.170 0.000 0.000 0.289 226 I C -0.261 175.924 176.117 0.114 0.000 1.010 226 I CA 0.002 61.255 61.300 -0.078 0.000 1.098 226 I CB 1.948 39.741 38.000 -0.344 0.000 1.266 226 I HN 0.638 nan 8.210 nan 0.000 0.434 227 D N 4.171 124.729 120.400 0.264 0.000 2.609 227 D HA 0.393 5.033 4.640 0.000 0.000 0.239 227 D C 0.206 176.578 176.300 0.121 0.000 1.229 227 D CA -0.421 53.677 54.000 0.163 0.000 0.808 227 D CB 2.334 43.180 40.800 0.076 0.000 1.448 227 D HN 0.508 nan 8.370 nan 0.000 0.433 228 I N -0.897 119.702 120.570 0.048 0.000 3.793 228 I HA 0.306 4.476 4.170 0.000 0.000 0.315 228 I C 0.394 176.478 176.117 -0.054 0.000 1.275 228 I CA -0.081 61.236 61.300 0.028 0.000 1.214 228 I CB 0.013 38.035 38.000 0.037 0.000 1.018 228 I HN -0.063 nan 8.210 nan 0.000 0.439 229 N N 2.161 120.771 118.700 -0.149 0.000 2.706 229 N HA 0.273 5.013 4.740 0.000 0.000 0.240 229 N C 1.109 176.296 175.510 -0.539 0.000 1.039 229 N CA -0.047 52.865 53.050 -0.230 0.000 0.888 229 N CB 1.582 39.981 38.487 -0.148 0.000 1.128 229 N HN 0.247 nan 8.380 nan 0.000 0.512 230 G N 1.838 110.302 108.800 -0.560 0.000 2.475 230 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 230 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 230 G C 1.007 175.525 174.900 -0.637 0.000 1.125 230 G CA 0.441 45.008 45.100 -0.887 0.000 0.755 230 G HN 0.631 nan 8.290 nan 0.000 0.565 231 E N 0.017 120.021 120.200 -0.326 0.000 2.396 231 E HA -0.113 4.237 4.350 0.000 0.000 0.200 231 E C 2.066 178.570 176.600 -0.160 0.000 1.023 231 E CA 0.531 56.830 56.400 -0.168 0.000 0.857 231 E CB 0.094 29.737 29.700 -0.096 0.000 0.775 231 E HN 0.275 nan 8.360 nan 0.000 0.525 232 K N -0.223 120.004 120.400 -0.289 0.000 2.243 232 K HA -0.024 4.296 4.320 0.000 0.000 0.201 232 K C 1.737 178.347 176.600 0.016 0.000 1.051 232 K CA 0.338 56.541 56.287 -0.140 0.000 0.970 232 K CB -0.207 32.208 32.500 -0.142 0.000 0.755 232 K HN 0.091 nan 8.250 nan 0.000 0.465 233 F N 1.518 121.476 119.950 0.014 0.000 2.091 233 F HA -0.118 4.409 4.527 0.000 0.000 0.299 233 F C -0.533 175.274 175.800 0.012 0.000 1.103 233 F CA 0.643 58.648 58.000 0.009 0.000 1.228 233 F CB -2.242 36.760 39.000 0.004 0.000 0.984 233 F HN 0.064 nan 8.300 nan 0.000 0.477 234 P HA -0.230 nan 4.420 nan 0.000 0.216 234 P C 1.668 179.024 177.300 0.094 0.000 1.157 234 P CA 2.229 65.400 63.100 0.119 0.000 0.880 234 P CB -0.101 31.647 31.700 0.080 0.000 0.791 235 K N -0.890 119.562 120.400 0.087 0.000 2.217 235 K HA -0.010 4.310 4.320 0.000 0.000 0.202 235 K C 1.962 178.615 176.600 0.087 0.000 1.051 235 K CA 0.943 57.275 56.287 0.074 0.000 0.952 235 K CB -0.458 32.078 32.500 0.061 0.000 0.736 235 K HN -0.047 nan 8.250 nan 0.000 0.453 236 A N 1.610 124.498 122.820 0.114 0.000 1.877 236 A HA -0.197 4.123 4.320 0.000 0.000 0.216 236 A C 1.834 179.466 177.584 0.079 0.000 1.186 236 A CA 1.691 53.794 52.037 0.110 0.000 0.620 236 A CB -0.319 18.777 19.000 0.160 0.000 0.822 236 A HN 0.273 nan 8.150 nan 0.000 0.443 237 K N -0.214 120.231 120.400 0.075 0.000 2.097 237 K HA 0.015 4.335 4.320 0.000 0.000 0.205 237 K C 2.265 178.896 176.600 0.051 0.000 1.050 237 K CA 1.012 57.328 56.287 0.047 0.000 0.938 237 K CB -0.353 32.170 32.500 0.039 0.000 0.718 237 K HN 0.423 nan 8.250 nan 0.000 0.442 238 A N 1.369 124.224 122.820 0.059 0.000 1.948 238 A HA -0.154 4.167 4.320 0.000 0.000 0.220 238 A C 1.979 179.602 177.584 0.065 0.000 1.177 238 A CA 1.419 53.490 52.037 0.057 0.000 0.636 238 A CB -0.599 18.435 19.000 0.056 0.000 0.815 238 A HN 0.205 nan 8.150 nan 0.000 0.449 239 L N -2.021 119.246 121.223 0.073 0.000 2.591 239 L HA 0.241 4.581 4.340 0.000 0.000 0.228 239 L C 1.593 178.513 176.870 0.084 0.000 1.133 239 L CA 0.591 55.483 54.840 0.088 0.000 0.880 239 L CB 0.128 42.245 42.059 0.097 0.000 1.033 239 L HN 0.597 nan 8.230 nan 0.000 0.450 240 G N -0.902 107.937 108.800 0.064 0.000 2.370 240 G HA2 -0.105 3.855 3.960 0.000 0.000 0.174 240 G HA3 -0.105 3.855 3.960 0.000 0.000 0.174 240 G C 0.302 175.223 174.900 0.035 0.000 1.002 240 G CA -0.249 44.884 45.100 0.054 0.000 0.730 240 G HN 0.315 nan 8.290 nan 0.000 0.497 241 A N 0.732 123.569 122.820 0.028 0.000 2.462 241 A HA 0.624 4.944 4.320 0.000 0.000 0.243 241 A C 1.565 179.142 177.584 -0.012 0.000 1.076 241 A CA 1.533 53.571 52.037 0.002 0.000 0.773 241 A CB 0.373 19.369 19.000 -0.006 0.000 1.010 241 A HN 1.288 nan 8.150 nan 0.000 0.493 242 T N -1.172 113.367 114.554 -0.025 0.000 3.015 242 T HA 0.283 4.634 4.350 0.000 0.000 0.250 242 T C -0.078 174.589 174.700 -0.056 0.000 1.057 242 T CA 0.855 62.938 62.100 -0.028 0.000 1.066 242 T CB -0.204 68.655 68.868 -0.015 0.000 0.959 242 T HN 0.629 nan 8.240 nan 0.000 0.488 243 D N -0.589 119.759 120.400 -0.087 0.000 2.661 243 D HA 0.638 5.279 4.640 0.000 0.000 0.228 243 D C -1.518 174.651 176.300 -0.218 0.000 1.183 243 D CA -0.471 53.449 54.000 -0.132 0.000 0.844 243 D CB 1.897 42.631 40.800 -0.111 0.000 1.555 243 D HN 0.200 nan 8.370 nan 0.000 0.453 244 C N 1.395 120.493 119.300 -0.336 0.000 2.535 244 C HA 0.676 5.137 4.460 0.000 0.000 0.319 244 C C -0.995 173.632 174.990 -0.605 0.000 1.171 244 C CA -0.700 57.936 59.018 -0.638 0.000 1.394 244 C CB 0.223 27.291 27.740 -1.121 0.000 1.990 244 C HN 0.436 nan 8.230 nan 0.000 0.466 245 L N 3.354 124.299 121.223 -0.463 0.000 2.381 245 L HA 0.577 4.918 4.340 0.000 0.000 0.268 245 L C -0.539 176.370 176.870 0.065 0.000 0.997 245 L CA -0.351 54.375 54.840 -0.190 0.000 0.818 245 L CB 1.661 43.653 42.059 -0.113 0.000 1.310 245 L HN 0.596 nan 8.230 nan 0.000 0.416 246 N N 2.943 121.740 118.700 0.162 0.000 2.524 246 N HA 0.327 5.067 4.740 0.000 0.000 0.261 246 N C -2.208 173.383 175.510 0.134 0.000 0.998 246 N CA -2.013 51.194 53.050 0.262 0.000 0.915 246 N CB 2.375 41.052 38.487 0.316 0.000 1.187 246 N HN 0.187 nan 8.380 nan 0.000 0.507 247 P HA -0.134 nan 4.420 nan 0.000 0.217 247 P C 1.092 178.435 177.300 0.071 0.000 1.148 247 P CA 1.092 64.245 63.100 0.089 0.000 0.834 247 P CB 0.426 32.186 31.700 0.100 0.000 0.783 248 R N -0.158 120.386 120.500 0.073 0.000 2.148 248 R HA -0.060 4.280 4.340 0.000 0.000 0.227 248 R C 1.429 177.761 176.300 0.053 0.000 1.103 248 R CA 1.101 57.235 56.100 0.055 0.000 0.983 248 R CB -0.809 29.520 30.300 0.049 0.000 0.874 248 R HN 0.448 nan 8.270 nan 0.000 0.451 249 E N 0.212 120.451 120.200 0.065 0.000 2.451 249 E HA 0.122 4.472 4.350 0.000 0.000 0.194 249 E C -0.635 175.990 176.600 0.042 0.000 1.027 249 E CA -0.171 56.262 56.400 0.054 0.000 0.914 249 E CB 0.422 30.163 29.700 0.069 0.000 1.054 249 E HN -0.079 nan 8.360 nan 0.000 0.461 250 L N 0.848 122.095 121.223 0.041 0.000 2.341 250 L HA 0.224 4.564 4.340 0.000 0.000 0.278 250 L C 0.373 177.260 176.870 0.027 0.000 1.005 250 L CA -0.317 54.542 54.840 0.031 0.000 0.818 250 L CB 1.603 43.681 42.059 0.032 0.000 1.259 250 L HN -0.181 nan 8.230 nan 0.000 0.418 251 D N 2.004 122.416 120.400 0.021 0.000 2.323 251 D HA 0.112 4.752 4.640 0.000 0.000 0.239 251 D C -0.114 176.196 176.300 0.017 0.000 1.129 251 D CA 0.554 54.565 54.000 0.018 0.000 0.865 251 D CB 0.220 41.029 40.800 0.014 0.000 0.913 251 D HN 0.415 nan 8.370 nan 0.000 0.517 252 K N -0.024 120.388 120.400 0.020 0.000 2.502 252 K HA 0.415 4.735 4.320 0.000 0.000 0.257 252 K C -2.810 173.807 176.600 0.028 0.000 0.938 252 K CA -1.948 54.351 56.287 0.020 0.000 0.819 252 K CB 2.266 34.775 32.500 0.015 0.000 1.333 252 K HN -0.289 nan 8.250 nan 0.000 0.434 253 P HA -0.097 nan 4.420 nan 0.000 0.261 253 P C 0.873 178.204 177.300 0.051 0.000 1.183 253 P CA 0.003 63.126 63.100 0.038 0.000 0.761 253 P CB 0.641 32.358 31.700 0.028 0.000 0.785 254 V N 3.872 123.831 119.914 0.074 0.000 2.527 254 V HA -0.311 3.809 4.120 0.000 0.000 0.255 254 V C 2.127 178.280 176.094 0.098 0.000 1.081 254 V CA 2.331 64.684 62.300 0.088 0.000 1.092 254 V CB -0.777 31.125 31.823 0.132 0.000 0.673 254 V HN 0.657 nan 8.190 nan 0.000 0.470 255 Q N -1.091 118.775 119.800 0.110 0.000 2.119 255 Q HA -0.225 4.115 4.340 0.000 0.000 0.201 255 Q C 1.708 177.739 176.000 0.051 0.000 0.972 255 Q CA 2.013 57.878 55.803 0.102 0.000 0.847 255 Q CB -0.798 27.985 28.738 0.076 0.000 0.903 255 Q HN 0.607 nan 8.270 nan 0.000 0.433 256 D N 1.238 121.658 120.400 0.033 0.000 2.144 256 D HA -0.067 4.574 4.640 0.000 0.000 0.200 256 D C 2.248 178.555 176.300 0.012 0.000 0.978 256 D CA 1.060 55.070 54.000 0.016 0.000 0.833 256 D CB -0.054 40.753 40.800 0.011 0.000 0.961 256 D HN 0.123 nan 8.370 nan 0.000 0.470 257 V N 1.497 121.421 119.914 0.017 0.000 2.295 257 V HA -0.219 3.901 4.120 0.000 0.000 0.246 257 V C 2.577 178.670 176.094 -0.002 0.000 1.049 257 V CA 1.134 63.437 62.300 0.005 0.000 1.024 257 V CB -0.390 31.436 31.823 0.004 0.000 0.648 257 V HN 0.180 nan 8.190 nan 0.000 0.447 258 I N 0.125 120.698 120.570 0.006 0.000 2.163 258 I HA -0.254 3.916 4.170 0.000 0.000 0.243 258 I C 2.570 178.686 176.117 -0.002 0.000 1.085 258 I CA 1.951 63.250 61.300 -0.003 0.000 1.347 258 I CB -0.792 37.218 38.000 0.016 0.000 1.044 258 I HN 0.330 nan 8.210 nan 0.000 0.408 259 T N 0.193 114.748 114.554 0.002 0.000 2.720 259 T HA -0.198 4.153 4.350 0.000 0.000 0.268 259 T C 1.757 176.449 174.700 -0.013 0.000 1.037 259 T CA 1.437 63.530 62.100 -0.011 0.000 1.144 259 T CB -0.253 68.606 68.868 -0.014 0.000 0.864 259 T HN 0.428 nan 8.240 nan 0.000 0.444 260 E N 0.396 120.590 120.200 -0.009 0.000 2.047 260 E HA -0.040 4.310 4.350 0.000 0.000 0.191 260 E C 2.082 178.676 176.600 -0.010 0.000 0.987 260 E CA 0.689 57.084 56.400 -0.009 0.000 0.799 260 E CB -0.232 29.464 29.700 -0.007 0.000 0.752 260 E HN 0.215 nan 8.360 nan 0.000 0.449 261 L N 0.770 121.985 121.223 -0.012 0.000 2.353 261 L HA -0.123 4.218 4.340 0.000 0.000 0.220 261 L C 2.220 179.084 176.870 -0.010 0.000 1.133 261 L CA 1.755 56.586 54.840 -0.014 0.000 0.798 261 L CB -0.223 41.822 42.059 -0.023 0.000 0.922 261 L HN 0.229 nan 8.230 nan 0.000 0.445 262 T N -5.434 109.115 114.554 -0.008 0.000 3.040 262 T HA 0.459 4.809 4.350 0.000 0.000 0.266 262 T C 0.921 175.619 174.700 -0.003 0.000 1.005 262 T CA 0.175 62.274 62.100 -0.002 0.000 0.906 262 T CB 0.226 69.093 68.868 -0.002 0.000 1.082 262 T HN 0.265 nan 8.240 nan 0.000 0.531 263 A N 0.071 122.886 122.820 -0.008 0.000 2.739 263 A HA 0.222 4.542 4.320 0.000 0.000 0.296 263 A C 1.457 179.027 177.584 -0.023 0.000 1.488 263 A CA 1.072 53.103 52.037 -0.010 0.000 0.746 263 A CB -1.941 17.059 19.000 0.000 0.000 1.047 263 A HN 1.983 nan 8.150 nan 0.000 0.477 264 G N -2.965 105.811 108.800 -0.038 0.000 3.302 264 G HA2 0.596 4.556 3.960 0.000 0.000 0.216 264 G HA3 0.596 4.556 3.960 0.000 0.000 0.216 264 G C 0.701 175.546 174.900 -0.091 0.000 1.008 264 G CA 1.212 46.269 45.100 -0.072 0.000 0.852 264 G HN 3.017 nan 8.290 nan 0.000 0.485 265 G N -1.489 107.274 108.800 -0.062 0.000 2.373 265 G HA2 0.452 4.412 3.960 0.000 0.000 0.634 265 G HA3 0.452 4.412 3.960 0.000 0.000 0.634 265 G C -0.102 174.769 174.900 -0.048 0.000 1.267 265 G CA 0.318 45.384 45.100 -0.056 0.000 1.008 265 G HN 1.843 nan 8.290 nan 0.000 0.497 266 V N -2.227 117.669 119.914 -0.031 0.000 2.966 266 V HA 0.771 4.891 4.120 0.000 0.000 0.317 266 V C 0.892 176.957 176.094 -0.048 0.000 1.070 266 V CA 0.461 62.761 62.300 0.000 0.000 1.008 266 V CB 1.836 33.689 31.823 0.050 0.000 1.070 266 V HN 0.702 nan 8.190 nan 0.000 0.457 267 D N 0.178 120.580 120.400 0.003 0.000 2.162 267 D HA 0.063 4.704 4.640 0.000 0.000 0.203 267 D C -0.292 175.777 176.300 -0.385 0.000 0.967 267 D CA 1.934 55.856 54.000 -0.131 0.000 0.840 267 D CB 0.066 40.869 40.800 0.006 0.000 0.972 267 D HN 0.688 nan 8.370 nan 0.000 0.482 268 Y N -0.242 120.103 120.300 0.076 0.000 2.406 268 Y HA 0.372 4.922 4.550 0.000 0.000 0.340 268 Y C -0.154 175.787 175.900 0.067 0.000 0.975 268 Y CA -0.746 57.391 58.100 0.061 0.000 1.056 268 Y CB 2.283 40.771 38.460 0.047 0.000 1.210 268 Y HN -0.356 nan 8.280 nan 0.000 0.448 269 S N 3.747 119.576 115.700 0.215 0.000 2.473 269 S HA 0.811 5.281 4.470 0.000 0.000 0.307 269 S C -1.391 173.322 174.600 0.189 0.000 1.094 269 S CA -0.488 57.842 58.200 0.218 0.000 1.070 269 S CB 0.404 63.702 63.200 0.164 0.000 1.019 269 S HN 0.570 nan 8.310 nan 0.000 0.480 270 L N 3.875 125.235 121.223 0.227 0.000 2.404 270 L HA 0.448 4.788 4.340 0.000 0.000 0.272 270 L C -0.902 176.101 176.870 0.220 0.000 0.980 270 L CA -0.552 54.382 54.840 0.156 0.000 0.836 270 L CB 1.953 44.070 42.059 0.097 0.000 1.238 270 L HN 0.523 nan 8.230 nan 0.000 0.408 271 D N 2.130 122.599 120.400 0.115 0.000 2.428 271 D HA 0.244 4.884 4.640 0.000 0.000 0.221 271 D C -0.207 176.136 176.300 0.071 0.000 1.123 271 D CA -0.277 53.775 54.000 0.087 0.000 0.869 271 D CB 1.092 41.848 40.800 -0.073 0.000 1.032 271 D HN 0.518 nan 8.370 nan 0.000 0.506 272 C N 3.632 122.999 119.300 0.111 0.000 2.470 272 C HA 0.630 5.090 4.460 0.000 0.000 0.311 272 C C 1.424 176.441 174.990 0.044 0.000 1.387 272 C CA -0.164 58.891 59.018 0.062 0.000 1.783 272 C CB -1.228 26.551 27.740 0.065 0.000 2.416 272 C HN 0.671 nan 8.230 nan 0.000 0.558 273 A N 0.440 123.285 122.820 0.042 0.000 2.068 273 A HA 0.620 4.940 4.320 0.000 0.000 0.206 273 A C 1.736 179.298 177.584 -0.036 0.000 1.822 273 A CA 1.033 53.079 52.037 0.016 0.000 0.899 273 A CB -0.755 18.285 19.000 0.067 0.000 1.251 273 A HN 1.211 nan 8.150 nan 0.000 0.599 274 G N -0.257 108.523 108.800 -0.032 0.000 2.134 274 G HA2 -0.099 3.861 3.960 0.000 0.000 0.209 274 G HA3 -0.099 3.861 3.960 0.000 0.000 0.209 274 G C 0.442 175.319 174.900 -0.038 0.000 0.993 274 G CA 1.013 46.085 45.100 -0.046 0.000 0.669 274 G HN 1.603 nan 8.290 nan 0.000 0.519 275 T N -2.642 111.893 114.554 -0.032 0.000 2.902 275 T HA 0.779 5.130 4.350 0.000 0.000 0.280 275 T C 1.793 176.471 174.700 -0.036 0.000 0.992 275 T CA 0.489 62.578 62.100 -0.020 0.000 1.015 275 T CB 1.737 70.604 68.868 -0.002 0.000 1.044 275 T HN 1.411 nan 8.240 nan 0.000 0.520 276 A N 0.852 123.657 122.820 -0.024 0.000 1.892 276 A HA -0.146 4.174 4.320 0.000 0.000 0.218 276 A C 2.456 180.013 177.584 -0.045 0.000 1.188 276 A CA 2.023 54.041 52.037 -0.031 0.000 0.631 276 A CB -1.271 17.719 19.000 -0.017 0.000 0.822 276 A HN 0.957 nan 8.150 nan 0.000 0.447 277 Q N -0.947 118.835 119.800 -0.031 0.000 2.030 277 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 277 Q C 2.446 178.401 176.000 -0.074 0.000 0.986 277 Q CA 2.448 58.232 55.803 -0.031 0.000 0.843 277 Q CB -0.501 28.238 28.738 0.001 0.000 0.904 277 Q HN 0.917 nan 8.270 nan 0.000 0.420 278 T N -0.779 113.723 114.554 -0.087 0.000 2.821 278 T HA -0.095 4.256 4.350 0.000 0.000 0.267 278 T C 1.890 176.381 174.700 -0.349 0.000 1.046 278 T CA 0.811 62.784 62.100 -0.213 0.000 1.139 278 T CB -0.376 68.422 68.868 -0.116 0.000 0.871 278 T HN 0.147 nan 8.240 nan 0.000 0.454 279 L N 0.390 121.490 121.223 -0.205 0.000 2.046 279 L HA -0.017 4.324 4.340 0.000 0.000 0.208 279 L C 2.943 179.700 176.870 -0.189 0.000 1.077 279 L CA 1.536 56.263 54.840 -0.188 0.000 0.747 279 L CB -0.496 41.498 42.059 -0.108 0.000 0.896 279 L HN 0.275 nan 8.230 nan 0.000 0.432 280 K N 0.621 120.932 120.400 -0.149 0.000 2.057 280 K HA -0.100 4.221 4.320 0.000 0.000 0.206 280 K C 2.017 178.531 176.600 -0.144 0.000 1.050 280 K CA 1.553 57.770 56.287 -0.116 0.000 0.935 280 K CB -0.290 32.165 32.500 -0.074 0.000 0.715 280 K HN 0.195 nan 8.250 nan 0.000 0.439 281 A N 0.741 123.442 122.820 -0.198 0.000 1.873 281 A HA -0.002 4.318 4.320 0.000 0.000 0.215 281 A C 2.404 179.800 177.584 -0.313 0.000 1.186 281 A CA 1.931 53.854 52.037 -0.191 0.000 0.616 281 A CB -1.216 17.704 19.000 -0.133 0.000 0.823 281 A HN 0.427 nan 8.150 nan 0.000 0.442 282 A N -0.692 121.714 122.820 -0.690 0.000 1.997 282 A HA -0.080 4.240 4.320 0.000 0.000 0.221 282 A C 2.192 179.674 177.584 -0.169 0.000 1.172 282 A CA 2.164 53.853 52.037 -0.581 0.000 0.645 282 A CB -0.747 17.930 19.000 -0.538 0.000 0.813 282 A HN 0.429 nan 8.150 nan 0.000 0.454 283 V N -0.345 119.479 119.914 -0.150 0.000 2.426 283 V HA -0.114 4.006 4.120 0.000 0.000 0.242 283 V C 2.103 178.159 176.094 -0.063 0.000 1.036 283 V CA 1.683 63.932 62.300 -0.086 0.000 1.044 283 V CB -0.667 31.106 31.823 -0.083 0.000 0.688 283 V HN 0.436 nan 8.190 nan 0.000 0.462 284 D N 0.638 121.002 120.400 -0.060 0.000 2.116 284 D HA -0.205 4.435 4.640 0.000 0.000 0.193 284 D C 2.172 178.462 176.300 -0.016 0.000 0.998 284 D CA 2.036 56.014 54.000 -0.037 0.000 0.836 284 D CB -0.566 40.219 40.800 -0.025 0.000 0.951 284 D HN 0.656 nan 8.370 nan 0.000 0.449 285 C N 1.014 120.332 119.300 0.030 0.000 2.430 285 C HA 0.033 4.494 4.460 0.000 0.000 0.288 285 C C 1.322 176.320 174.990 0.013 0.000 1.448 285 C CA 0.238 59.292 59.018 0.061 0.000 1.784 285 C CB -1.960 25.893 27.740 0.189 0.000 1.776 285 C HN 0.256 nan 8.230 nan 0.000 0.547 286 T N 0.663 115.202 114.554 -0.025 0.000 2.910 286 T HA 0.498 4.848 4.350 0.000 0.000 0.293 286 T C 0.226 174.826 174.700 -0.166 0.000 1.015 286 T CA 0.047 62.095 62.100 -0.086 0.000 1.094 286 T CB 1.302 70.110 68.868 -0.099 0.000 0.968 286 T HN 1.050 nan 8.240 nan 0.000 0.521 287 V N 1.744 121.500 119.914 -0.264 0.000 3.237 287 V HA 0.403 4.523 4.120 0.000 0.000 0.305 287 V C 0.477 176.302 176.094 -0.448 0.000 1.096 287 V CA -0.850 61.219 62.300 -0.386 0.000 1.130 287 V CB -0.428 31.034 31.823 -0.602 0.000 1.048 287 V HN 0.870 nan 8.190 nan 0.000 0.484 288 L N 2.360 123.323 121.223 -0.433 0.000 2.439 288 L HA 0.687 5.028 4.340 0.000 0.000 0.259 288 L C 1.591 178.174 176.870 -0.477 0.000 1.129 288 L CA 0.534 55.167 54.840 -0.345 0.000 0.803 288 L CB 0.766 42.695 42.059 -0.217 0.000 1.161 288 L HN 1.176 nan 8.230 nan 0.000 0.462 289 G N 1.192 109.845 108.800 -0.245 0.000 4.365 289 G HA2 -0.324 3.636 3.960 0.000 0.000 0.214 289 G HA3 -0.324 3.636 3.960 0.000 0.000 0.214 289 G C 0.149 175.083 174.900 0.056 0.000 1.450 289 G CA 0.600 45.654 45.100 -0.076 0.000 0.937 289 G HN 0.932 nan 8.290 nan 0.000 0.625 290 W N 1.761 123.016 121.300 -0.075 0.000 2.702 290 W HA 0.697 5.357 4.660 0.000 0.000 0.369 290 W C 0.940 177.367 176.519 -0.153 0.000 0.987 290 W CA -0.297 56.986 57.345 -0.103 0.000 1.702 290 W CB -0.257 29.138 29.460 -0.108 0.000 1.138 290 W HN 0.771 nan 8.180 nan 0.000 0.552 291 G N 1.897 110.480 108.800 -0.362 0.000 2.391 291 G HA2 0.277 4.237 3.960 0.000 0.000 0.234 291 G HA3 0.277 4.237 3.960 0.000 0.000 0.234 291 G C -0.383 174.427 174.900 -0.150 0.000 1.284 291 G CA 0.484 45.408 45.100 -0.293 0.000 0.873 291 G HN 0.223 nan 8.290 nan 0.000 0.549 292 S N 0.379 115.994 115.700 -0.142 0.000 2.614 292 S HA 0.434 4.904 4.470 0.000 0.000 0.288 292 S C -0.628 173.982 174.600 0.017 0.000 1.137 292 S CA -0.800 57.372 58.200 -0.047 0.000 0.992 292 S CB 1.025 64.215 63.200 -0.016 0.000 1.026 292 S HN 0.999 nan 8.310 nan 0.000 0.486 293 C N 4.471 123.781 119.300 0.016 0.000 2.351 293 C HA 0.847 5.307 4.460 0.000 0.000 0.326 293 C C -0.139 174.870 174.990 0.031 0.000 1.272 293 C CA 0.045 59.077 59.018 0.024 0.000 1.650 293 C CB 0.244 27.972 27.740 -0.020 0.000 2.257 293 C HN 0.896 nan 8.230 nan 0.000 0.505 294 T N 5.474 120.055 114.554 0.045 0.000 2.815 294 T HA 0.381 4.732 4.350 0.000 0.000 0.289 294 T C -0.447 174.265 174.700 0.019 0.000 1.000 294 T CA -0.245 61.874 62.100 0.032 0.000 0.958 294 T CB 1.210 70.100 68.868 0.036 0.000 0.944 294 T HN 0.598 nan 8.240 nan 0.000 0.442 295 V N 4.830 124.749 119.914 0.008 0.000 2.508 295 V HA 0.174 4.294 4.120 0.000 0.000 0.281 295 V C 0.870 176.976 176.094 0.019 0.000 1.041 295 V CA 0.063 62.365 62.300 0.004 0.000 1.016 295 V CB 1.002 32.824 31.823 -0.002 0.000 0.984 295 V HN 0.836 nan 8.190 nan 0.000 0.478 296 V N 3.557 123.481 119.914 0.018 0.000 3.058 296 V HA 0.399 4.519 4.120 0.000 0.000 0.233 296 V C 1.117 177.223 176.094 0.020 0.000 1.255 296 V CA 0.808 63.123 62.300 0.025 0.000 1.267 296 V CB 0.170 32.005 31.823 0.020 0.000 1.049 296 V HN 0.852 nan 8.190 nan 0.000 0.486 297 G N -0.251 108.551 108.800 0.002 0.000 2.417 297 G HA2 0.688 4.648 3.960 0.000 0.000 0.334 297 G HA3 0.688 4.648 3.960 0.000 0.000 0.334 297 G C -0.890 173.990 174.900 -0.032 0.000 1.150 297 G CA 0.039 45.124 45.100 -0.026 0.000 0.923 297 G HN 0.669 nan 8.290 nan 0.000 0.485 298 A N 1.546 124.340 122.820 -0.044 0.000 2.611 298 A HA 0.563 4.884 4.320 0.000 0.000 0.282 298 A C 0.279 177.850 177.584 -0.020 0.000 1.114 298 A CA -0.590 51.431 52.037 -0.027 0.000 0.800 298 A CB 1.053 20.048 19.000 -0.007 0.000 1.325 298 A HN 0.611 nan 8.150 nan 0.000 0.411 299 K N 0.863 121.251 120.400 -0.021 0.000 2.393 299 K HA 0.256 4.577 4.320 0.000 0.000 0.193 299 K C 0.240 176.861 176.600 0.035 0.000 1.026 299 K CA 0.542 56.841 56.287 0.020 0.000 1.064 299 K CB 0.984 33.493 32.500 0.016 0.000 0.833 299 K HN 0.440 nan 8.250 nan 0.000 0.521 300 V N 0.908 120.831 119.914 0.014 0.000 2.769 300 V HA 0.109 4.229 4.120 0.000 0.000 0.312 300 V C -0.298 175.799 176.094 0.004 0.000 1.061 300 V CA -0.634 61.674 62.300 0.013 0.000 0.931 300 V CB 1.976 33.801 31.823 0.003 0.000 1.010 300 V HN 0.078 nan 8.190 nan 0.000 0.433 301 D N 2.925 123.328 120.400 0.004 0.000 2.277 301 D HA 0.063 4.703 4.640 0.000 0.000 0.208 301 D C 0.219 176.507 176.300 -0.021 0.000 0.962 301 D CA 0.935 54.928 54.000 -0.012 0.000 0.865 301 D CB 0.639 41.431 40.800 -0.013 0.000 0.939 301 D HN 0.683 nan 8.370 nan 0.000 0.510 302 E N 0.008 120.199 120.200 -0.015 0.000 2.343 302 E HA 0.472 4.822 4.350 0.000 0.000 0.270 302 E C -0.352 176.235 176.600 -0.022 0.000 0.895 302 E CA -0.639 55.749 56.400 -0.019 0.000 0.767 302 E CB 2.694 32.385 29.700 -0.016 0.000 1.248 302 E HN -0.034 nan 8.360 nan 0.000 0.440 303 M N -0.489 119.095 119.600 -0.026 0.000 2.395 303 M HA 0.562 5.043 4.480 0.000 0.000 0.307 303 M C -1.136 175.146 176.300 -0.030 0.000 1.091 303 M CA -0.641 54.640 55.300 -0.032 0.000 0.919 303 M CB 1.986 34.562 32.600 -0.040 0.000 1.662 303 M HN 0.154 nan 8.290 nan 0.000 0.440 304 T N 4.772 119.307 114.554 -0.031 0.000 2.799 304 T HA 0.682 5.032 4.350 0.000 0.000 0.286 304 T C -0.305 174.375 174.700 -0.033 0.000 0.973 304 T CA -0.385 61.698 62.100 -0.028 0.000 1.035 304 T CB 0.832 69.686 68.868 -0.024 0.000 0.932 304 T HN 0.606 nan 8.240 nan 0.000 0.469 305 I N 4.236 124.787 120.570 -0.030 0.000 2.447 305 I HA 0.319 4.490 4.170 0.000 0.000 0.287 305 I C -2.257 173.842 176.117 -0.030 0.000 1.023 305 I CA -2.494 58.786 61.300 -0.033 0.000 1.083 305 I CB 1.973 39.953 38.000 -0.034 0.000 1.245 305 I HN 0.370 nan 8.210 nan 0.000 0.434 306 P HA 0.035 nan 4.420 nan 0.000 0.265 306 P C 1.062 178.346 177.300 -0.027 0.000 1.193 306 P CA -0.044 63.040 63.100 -0.028 0.000 0.765 306 P CB 0.612 32.294 31.700 -0.030 0.000 0.823 307 T N -1.178 113.362 114.554 -0.023 0.000 2.833 307 T HA -0.155 4.195 4.350 0.000 0.000 0.269 307 T C 1.501 176.187 174.700 -0.023 0.000 1.054 307 T CA 1.454 63.541 62.100 -0.022 0.000 1.135 307 T CB -1.027 67.830 68.868 -0.018 0.000 0.869 307 T HN 0.236 nan 8.240 nan 0.000 0.466 308 V N 0.767 120.666 119.914 -0.025 0.000 2.307 308 V HA -0.084 4.036 4.120 0.000 0.000 0.245 308 V C 2.147 178.221 176.094 -0.033 0.000 1.045 308 V CA 1.981 64.265 62.300 -0.027 0.000 1.024 308 V CB -1.193 30.614 31.823 -0.026 0.000 0.651 308 V HN 0.197 nan 8.190 nan 0.000 0.449 309 D N 0.861 121.239 120.400 -0.038 0.000 2.133 309 D HA -0.178 4.462 4.640 0.000 0.000 0.192 309 D C 2.186 178.458 176.300 -0.047 0.000 1.001 309 D CA 1.951 55.922 54.000 -0.047 0.000 0.844 309 D CB -0.616 40.155 40.800 -0.048 0.000 0.944 309 D HN 0.396 nan 8.370 nan 0.000 0.447 310 V N 0.456 120.347 119.914 -0.038 0.000 2.427 310 V HA -0.161 3.959 4.120 0.000 0.000 0.248 310 V C 2.279 178.357 176.094 -0.027 0.000 1.051 310 V CA 0.991 63.272 62.300 -0.032 0.000 1.048 310 V CB -0.249 31.558 31.823 -0.026 0.000 0.666 310 V HN 0.249 nan 8.190 nan 0.000 0.456 311 I N -0.426 120.129 120.570 -0.025 0.000 2.614 311 I HA -0.152 4.018 4.170 0.000 0.000 0.258 311 I C 1.322 177.426 176.117 -0.023 0.000 1.189 311 I CA 1.239 62.526 61.300 -0.020 0.000 1.462 311 I CB 0.028 38.017 38.000 -0.019 0.000 1.092 311 I HN 0.243 nan 8.210 nan 0.000 0.442 312 L N 0.335 121.537 121.223 -0.034 0.000 2.912 312 L HA 0.318 4.658 4.340 0.000 0.000 0.240 312 L C 1.284 178.121 176.870 -0.056 0.000 1.262 312 L CA 0.301 55.116 54.840 -0.042 0.000 1.058 312 L CB -0.169 41.859 42.059 -0.053 0.000 1.383 312 L HN 0.417 nan 8.230 nan 0.000 0.512 313 G N 0.284 109.061 108.800 -0.039 0.000 2.234 313 G HA2 -0.257 3.703 3.960 0.000 0.000 0.235 313 G HA3 -0.257 3.703 3.960 0.000 0.000 0.235 313 G C 0.489 175.357 174.900 -0.054 0.000 0.997 313 G CA -0.463 44.615 45.100 -0.036 0.000 0.623 313 G HN 0.391 nan 8.290 nan 0.000 0.514 314 R N 1.472 121.928 120.500 -0.073 0.000 2.389 314 R HA 0.522 4.862 4.340 0.000 0.000 0.295 314 R C 0.506 176.780 176.300 -0.043 0.000 1.075 314 R CA 0.674 56.729 56.100 -0.075 0.000 1.005 314 R CB 1.005 31.255 30.300 -0.083 0.000 0.987 314 R HN 0.494 nan 8.270 nan 0.000 0.452 315 S N 2.301 117.981 115.700 -0.034 0.000 2.607 315 S HA 0.707 5.178 4.470 0.000 0.000 0.303 315 S C -0.442 174.149 174.600 -0.015 0.000 1.086 315 S CA -0.887 57.303 58.200 -0.016 0.000 0.995 315 S CB 1.504 64.704 63.200 0.000 0.000 1.084 315 S HN 0.327 nan 8.310 nan 0.000 0.507 316 I N 2.616 123.180 120.570 -0.011 0.000 2.569 316 I HA 0.552 4.723 4.170 0.000 0.000 0.290 316 I C -0.726 175.390 176.117 -0.003 0.000 1.088 316 I CA -0.251 61.043 61.300 -0.010 0.000 1.047 316 I CB 2.161 40.149 38.000 -0.021 0.000 1.237 316 I HN 0.997 nan 8.210 nan 0.000 0.421 317 N N 3.364 122.066 118.700 0.004 0.000 2.972 317 N HA 0.901 5.641 4.740 0.000 0.000 0.262 317 N C -0.898 174.618 175.510 0.010 0.000 1.478 317 N CA -0.841 52.213 53.050 0.006 0.000 0.841 317 N CB 1.590 40.083 38.487 0.009 0.000 1.512 317 N HN 0.658 nan 8.380 nan 0.000 0.548 318 G N -1.820 106.991 108.800 0.017 0.000 2.690 318 G HA2 0.546 4.506 3.960 0.000 0.000 0.293 318 G HA3 0.546 4.506 3.960 0.000 0.000 0.293 318 G C -1.543 173.387 174.900 0.050 0.000 1.399 318 G CA -0.534 44.585 45.100 0.032 0.000 0.890 318 G HN 0.652 nan 8.290 nan 0.000 0.485 319 T N -0.972 113.621 114.554 0.066 0.000 2.945 319 T HA 0.723 5.073 4.350 0.000 0.000 0.286 319 T C -1.663 173.172 174.700 0.224 0.000 1.025 319 T CA -0.618 61.537 62.100 0.090 0.000 1.039 319 T CB 1.142 70.016 68.868 0.009 0.000 1.068 319 T HN 0.588 nan 8.240 nan 0.000 0.497 320 F N 4.963 124.965 119.950 0.087 0.000 2.579 320 F HA 0.518 5.045 4.527 0.000 0.000 0.325 320 F C -0.486 175.487 175.800 0.287 0.000 1.162 320 F CA -1.372 56.752 58.000 0.208 0.000 0.946 320 F CB 0.810 39.922 39.000 0.187 0.000 1.211 320 F HN 0.777 nan 8.300 nan 0.000 0.447 321 F N 5.582 125.397 119.950 -0.225 0.000 2.943 321 F HA -0.163 4.365 4.527 0.000 0.000 0.258 321 F C 1.211 177.028 175.800 0.029 0.000 0.995 321 F CA 1.165 59.058 58.000 -0.179 0.000 0.896 321 F CB -0.768 37.857 39.000 -0.626 0.000 0.821 321 F HN 1.166 nan 8.300 nan 0.000 0.828 322 G N 0.439 109.152 108.800 -0.144 0.000 2.200 322 G HA2 0.020 3.980 3.960 0.000 0.000 0.267 322 G HA3 0.020 3.980 3.960 0.000 0.000 0.267 322 G C 2.168 176.760 174.900 -0.514 0.000 0.993 322 G CA 1.267 46.188 45.100 -0.297 0.000 0.701 322 G HN 2.434 nan 8.290 nan 0.000 0.524 323 G N -2.484 106.195 108.800 -0.201 0.000 2.155 323 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 323 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 323 G C 0.432 175.223 174.900 -0.181 0.000 0.983 323 G CA 0.625 45.622 45.100 -0.172 0.000 0.676 323 G HN 1.123 nan 8.290 nan 0.000 0.528 324 W N 0.392 121.681 121.300 -0.019 0.000 2.251 324 W HA 0.595 5.255 4.660 0.000 0.000 0.329 324 W C 0.825 177.389 176.519 0.075 0.000 1.234 324 W CA -0.880 56.463 57.345 -0.002 0.000 1.228 324 W CB 0.702 30.108 29.460 -0.091 0.000 1.135 324 W HN -0.217 nan 8.180 nan 0.000 0.576 325 K N 2.850 123.449 120.400 0.331 0.000 2.183 325 K HA 0.041 4.361 4.320 0.000 0.000 0.272 325 K C 1.185 177.843 176.600 0.096 0.000 1.113 325 K CA 0.150 56.539 56.287 0.170 0.000 0.949 325 K CB 0.655 33.237 32.500 0.137 0.000 1.365 325 K HN 0.719 nan 8.250 nan 0.000 0.420 326 S N 1.352 117.017 115.700 -0.059 0.000 2.422 326 S HA -0.266 4.205 4.470 0.000 0.000 0.248 326 S C 1.901 176.278 174.600 -0.371 0.000 1.069 326 S CA 1.981 59.870 58.200 -0.519 0.000 1.214 326 S CB -0.754 61.587 63.200 -1.431 0.000 1.122 326 S HN 0.307 nan 8.310 nan 0.000 0.432 327 V N 3.080 122.930 119.914 -0.107 0.000 2.469 327 V HA -0.158 3.963 4.120 0.000 0.000 0.251 327 V C 2.198 178.370 176.094 0.129 0.000 1.064 327 V CA 2.233 64.648 62.300 0.191 0.000 1.066 327 V CB -0.883 31.084 31.823 0.240 0.000 0.667 327 V HN 0.527 nan 8.190 nan 0.000 0.461 328 D N -0.937 119.511 120.400 0.080 0.000 2.301 328 D HA 0.010 4.651 4.640 0.000 0.000 0.206 328 D C 2.328 178.668 176.300 0.066 0.000 0.979 328 D CA 0.977 55.025 54.000 0.080 0.000 0.874 328 D CB 0.250 41.099 40.800 0.083 0.000 0.968 328 D HN 0.395 nan 8.370 nan 0.000 0.510 329 S N 0.242 115.971 115.700 0.048 0.000 2.387 329 S HA -0.028 4.442 4.470 0.000 0.000 0.221 329 S C 2.380 176.901 174.600 -0.132 0.000 1.041 329 S CA 0.116 58.293 58.200 -0.038 0.000 0.959 329 S CB -0.035 63.153 63.200 -0.020 0.000 0.843 329 S HN 0.010 nan 8.310 nan 0.000 0.488 330 V N 3.262 123.133 119.914 -0.072 0.000 2.277 330 V HA -0.193 3.927 4.120 0.000 0.000 0.253 330 V C -0.752 175.364 176.094 0.037 0.000 1.067 330 V CA 2.113 64.416 62.300 0.005 0.000 1.047 330 V CB -1.738 30.207 31.823 0.203 0.000 0.649 330 V HN 0.336 nan 8.190 nan 0.000 0.447 331 P HA -0.093 nan 4.420 nan 0.000 0.216 331 P C 1.449 178.770 177.300 0.035 0.000 1.150 331 P CA 1.344 64.481 63.100 0.063 0.000 0.837 331 P CB -0.114 31.629 31.700 0.071 0.000 0.786 332 N N -0.605 118.104 118.700 0.016 0.000 2.106 332 N HA -0.077 4.663 4.740 0.000 0.000 0.188 332 N C 1.777 177.303 175.510 0.027 0.000 1.029 332 N CA 1.096 54.158 53.050 0.020 0.000 0.848 332 N CB -0.795 37.709 38.487 0.028 0.000 1.007 332 N HN 0.172 nan 8.380 nan 0.000 0.423 333 L N 0.842 122.058 121.223 -0.011 0.000 2.127 333 L HA -0.145 4.196 4.340 0.000 0.000 0.211 333 L C 2.291 179.243 176.870 0.137 0.000 1.089 333 L CA 0.724 55.620 54.840 0.093 0.000 0.757 333 L CB -0.399 41.643 42.059 -0.028 0.000 0.899 333 L HN -0.027 nan 8.230 nan 0.000 0.434 334 V N -1.043 118.914 119.914 0.072 0.000 2.307 334 V HA -0.249 3.871 4.120 0.000 0.000 0.245 334 V C 2.518 178.630 176.094 0.030 0.000 1.045 334 V CA 1.989 64.335 62.300 0.076 0.000 1.024 334 V CB -0.414 31.451 31.823 0.069 0.000 0.651 334 V HN 0.396 nan 8.190 nan 0.000 0.449 335 S N -0.019 115.683 115.700 0.003 0.000 2.383 335 S HA -0.248 4.223 4.470 0.000 0.000 0.229 335 S C 1.729 176.265 174.600 -0.107 0.000 1.030 335 S CA 1.691 59.868 58.200 -0.038 0.000 1.002 335 S CB -0.460 62.730 63.200 -0.017 0.000 0.829 335 S HN 0.625 nan 8.310 nan 0.000 0.467 336 D N 0.300 120.626 120.400 -0.123 0.000 2.084 336 D HA -0.119 4.521 4.640 0.000 0.000 0.194 336 D C 1.742 177.680 176.300 -0.603 0.000 0.990 336 D CA 1.200 55.017 54.000 -0.305 0.000 0.826 336 D CB -0.464 40.193 40.800 -0.237 0.000 0.971 336 D HN 0.457 nan 8.370 nan 0.000 0.453 337 Y N 2.347 122.155 120.300 -0.819 0.000 2.151 337 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 337 Y C 2.303 177.968 175.900 -0.392 0.000 1.166 337 Y CA 1.994 59.649 58.100 -0.741 0.000 1.163 337 Y CB -0.299 37.951 38.460 -0.351 0.000 0.974 337 Y HN -0.126 nan 8.280 nan 0.000 0.511 338 K N 0.074 120.226 120.400 -0.413 0.000 2.032 338 K HA -0.205 4.115 4.320 0.000 0.000 0.209 338 K C 1.231 177.624 176.600 -0.344 0.000 1.048 338 K CA 1.912 57.961 56.287 -0.396 0.000 0.927 338 K CB -0.326 32.059 32.500 -0.192 0.000 0.712 338 K HN 0.310 nan 8.250 nan 0.000 0.441 339 N N 1.489 120.023 118.700 -0.276 0.000 2.501 339 N HA -0.036 4.705 4.740 0.000 0.000 0.195 339 N C -0.583 174.785 175.510 -0.236 0.000 1.213 339 N CA 0.437 53.360 53.050 -0.211 0.000 0.864 339 N CB 0.397 38.795 38.487 -0.148 0.000 0.999 339 N HN 0.165 nan 8.380 nan 0.000 0.454 340 K N -0.119 120.077 120.400 -0.339 0.000 3.071 340 K HA -0.227 4.093 4.320 0.000 0.000 0.265 340 K C 0.958 177.421 176.600 -0.228 0.000 1.060 340 K CA 0.420 56.531 56.287 -0.293 0.000 0.767 340 K CB -1.689 30.695 32.500 -0.194 0.000 1.241 340 K HN 0.428 nan 8.250 nan 0.000 0.486 341 K N 0.067 120.259 120.400 -0.346 0.000 2.211 341 K HA -0.079 4.241 4.320 0.000 0.000 0.203 341 K C 0.556 177.141 176.600 -0.024 0.000 1.050 341 K CA 1.375 57.554 56.287 -0.179 0.000 0.945 341 K CB 0.192 32.586 32.500 -0.177 0.000 0.732 341 K HN 0.265 nan 8.250 nan 0.000 0.451 342 F N -2.220 117.753 119.950 0.038 0.000 2.711 342 F HA 0.427 4.954 4.527 0.000 0.000 0.313 342 F C -1.570 174.265 175.800 0.058 0.000 1.141 342 F CA -2.003 56.020 58.000 0.038 0.000 0.941 342 F CB 0.714 39.721 39.000 0.013 0.000 1.349 342 F HN -0.326 nan 8.300 nan 0.000 0.464 343 D N 1.396 122.005 120.400 0.347 0.000 2.462 343 D HA 0.402 5.043 4.640 0.000 0.000 0.245 343 D C 0.453 176.844 176.300 0.152 0.000 1.122 343 D CA -0.363 53.806 54.000 0.280 0.000 0.864 343 D CB 1.357 42.257 40.800 0.166 0.000 1.098 343 D HN 0.679 nan 8.370 nan 0.000 0.541 344 L N 2.358 123.580 121.223 -0.002 0.000 2.093 344 L HA -0.076 4.264 4.340 0.000 0.000 0.208 344 L C 1.767 178.564 176.870 -0.121 0.000 1.085 344 L CA 0.797 55.462 54.840 -0.292 0.000 0.755 344 L CB -0.193 41.405 42.059 -0.767 0.000 0.904 344 L HN 0.420 nan 8.230 nan 0.000 0.435 345 D N 0.462 120.854 120.400 -0.014 0.000 2.203 345 D HA -0.226 4.415 4.640 0.000 0.000 0.199 345 D C 1.952 178.261 176.300 0.015 0.000 0.997 345 D CA 1.193 55.204 54.000 0.018 0.000 0.863 345 D CB 0.046 40.888 40.800 0.069 0.000 0.928 345 D HN 0.097 nan 8.370 nan 0.000 0.458 346 L N -0.096 121.144 121.223 0.029 0.000 2.362 346 L HA -0.026 4.314 4.340 0.000 0.000 0.219 346 L C 1.957 178.845 176.870 0.029 0.000 1.134 346 L CA 0.800 55.660 54.840 0.032 0.000 0.807 346 L CB -0.254 41.835 42.059 0.051 0.000 0.927 346 L HN 0.241 nan 8.230 nan 0.000 0.447 347 L N -1.784 119.450 121.223 0.018 0.000 2.446 347 L HA 0.051 4.391 4.340 0.000 0.000 0.219 347 L C 0.418 177.305 176.870 0.029 0.000 1.116 347 L CA -0.145 54.713 54.840 0.030 0.000 0.844 347 L CB 0.055 42.131 42.059 0.029 0.000 0.970 347 L HN -0.116 nan 8.230 nan 0.000 0.457 348 V N 0.696 120.616 119.914 0.010 0.000 2.368 348 V HA 0.047 4.167 4.120 0.000 0.000 0.266 348 V C 1.302 177.396 176.094 -0.000 0.000 1.045 348 V CA 0.374 62.684 62.300 0.016 0.000 0.899 348 V CB 0.920 32.745 31.823 0.002 0.000 1.006 348 V HN 0.365 nan 8.190 nan 0.000 0.470 349 T N 0.427 114.992 114.554 0.018 0.000 3.015 349 T HA 0.221 4.571 4.350 0.000 0.000 0.250 349 T C 0.609 175.099 174.700 -0.349 0.000 1.057 349 T CA 0.388 62.432 62.100 -0.095 0.000 1.066 349 T CB 0.154 69.032 68.868 0.017 0.000 0.959 349 T HN 0.631 nan 8.240 nan 0.000 0.488 350 H N 0.070 119.141 119.070 0.002 0.000 2.985 350 H HA 0.737 5.293 4.556 0.000 0.000 0.360 350 H C -1.291 174.033 175.328 -0.006 0.000 1.221 350 H CA -0.923 55.123 56.048 -0.004 0.000 1.121 350 H CB 2.157 31.913 29.762 -0.009 0.000 1.854 350 H HN 0.351 nan 8.280 nan 0.000 0.551 351 A N 1.816 124.705 122.820 0.115 0.000 2.486 351 A HA 0.719 5.039 4.320 0.000 0.000 0.300 351 A C -1.434 176.171 177.584 0.036 0.000 1.048 351 A CA -0.474 51.594 52.037 0.052 0.000 0.696 351 A CB 1.549 20.565 19.000 0.027 0.000 1.278 351 A HN 0.471 nan 8.150 nan 0.000 0.405 352 L N 1.234 122.457 121.223 -0.001 0.000 2.540 352 L HA 0.479 4.820 4.340 0.000 0.000 0.256 352 L C -2.740 174.095 176.870 -0.059 0.000 1.001 352 L CA -2.161 52.662 54.840 -0.029 0.000 0.843 352 L CB 3.071 45.101 42.059 -0.048 0.000 1.436 352 L HN 0.431 nan 8.230 nan 0.000 0.410 353 P HA 0.059 nan 4.420 nan 0.000 0.271 353 P C 0.257 177.494 177.300 -0.106 0.000 1.218 353 P CA -0.232 62.826 63.100 -0.070 0.000 0.780 353 P CB 0.463 32.133 31.700 -0.049 0.000 0.901 354 F N 3.083 122.818 119.950 -0.358 0.000 2.091 354 F HA -0.248 4.279 4.527 0.000 0.000 0.299 354 F C 1.639 177.267 175.800 -0.286 0.000 1.103 354 F CA 1.950 59.673 58.000 -0.460 0.000 1.228 354 F CB -0.705 37.866 39.000 -0.714 0.000 0.984 354 F HN 0.315 nan 8.300 nan 0.000 0.477 355 E N -0.220 119.792 120.200 -0.314 0.000 2.273 355 E HA -0.145 4.205 4.350 0.000 0.000 0.198 355 E C 1.737 178.148 176.600 -0.315 0.000 1.002 355 E CA 1.323 57.514 56.400 -0.348 0.000 0.828 355 E CB -0.537 29.068 29.700 -0.158 0.000 0.747 355 E HN 0.210 nan 8.360 nan 0.000 0.491 356 S N 0.157 115.706 115.700 -0.252 0.000 2.667 356 S HA 0.209 4.679 4.470 0.000 0.000 0.251 356 S C 1.234 175.688 174.600 -0.243 0.000 1.075 356 S CA -0.255 57.823 58.200 -0.203 0.000 1.130 356 S CB -0.244 62.876 63.200 -0.133 0.000 0.795 356 S HN 0.270 nan 8.310 nan 0.000 0.462 357 I N 1.507 121.859 120.570 -0.363 0.000 2.394 357 I HA -0.177 3.993 4.170 0.000 0.000 0.251 357 I C 1.832 177.772 176.117 -0.296 0.000 1.136 357 I CA 1.129 62.192 61.300 -0.394 0.000 1.425 357 I CB 0.025 37.643 38.000 -0.636 0.000 1.079 357 I HN 0.304 nan 8.210 nan 0.000 0.425 358 N N 1.046 119.595 118.700 -0.251 0.000 2.244 358 N HA -0.180 4.561 4.740 0.000 0.000 0.183 358 N C 1.274 176.697 175.510 -0.145 0.000 1.016 358 N CA 1.469 54.411 53.050 -0.180 0.000 0.866 358 N CB -0.255 38.143 38.487 -0.149 0.000 0.980 358 N HN 0.484 nan 8.380 nan 0.000 0.430 359 D N 0.973 121.287 120.400 -0.144 0.000 2.178 359 D HA -0.048 4.592 4.640 0.000 0.000 0.202 359 D C 1.766 177.984 176.300 -0.137 0.000 0.974 359 D CA 0.514 54.439 54.000 -0.124 0.000 0.841 359 D CB 0.070 40.801 40.800 -0.113 0.000 0.953 359 D HN 0.197 nan 8.370 nan 0.000 0.478 360 A N 1.226 123.956 122.820 -0.149 0.000 1.902 360 A HA -0.128 4.192 4.320 0.000 0.000 0.217 360 A C 2.330 179.844 177.584 -0.116 0.000 1.181 360 A CA 0.745 52.699 52.037 -0.139 0.000 0.623 360 A CB -0.636 18.283 19.000 -0.135 0.000 0.818 360 A HN 0.150 nan 8.150 nan 0.000 0.443 361 I N -0.108 120.392 120.570 -0.117 0.000 2.226 361 I HA -0.234 3.936 4.170 0.000 0.000 0.245 361 I C 1.764 177.836 176.117 -0.075 0.000 1.100 361 I CA 1.441 62.690 61.300 -0.084 0.000 1.374 361 I CB -0.496 37.449 38.000 -0.091 0.000 1.057 361 I HN 0.257 nan 8.210 nan 0.000 0.413 362 D N 0.921 121.268 120.400 -0.088 0.000 2.144 362 D HA -0.117 4.524 4.640 0.000 0.000 0.199 362 D C 2.364 178.614 176.300 -0.082 0.000 0.984 362 D CA 1.204 55.158 54.000 -0.077 0.000 0.834 362 D CB -0.191 40.562 40.800 -0.078 0.000 0.955 362 D HN 0.310 nan 8.370 nan 0.000 0.465 363 L N -0.138 121.013 121.223 -0.120 0.000 2.093 363 L HA -0.149 4.192 4.340 0.000 0.000 0.208 363 L C 2.375 179.190 176.870 -0.091 0.000 1.085 363 L CA 0.515 55.264 54.840 -0.151 0.000 0.755 363 L CB -0.309 41.568 42.059 -0.303 0.000 0.904 363 L HN 0.034 nan 8.230 nan 0.000 0.435 364 M N 0.119 119.678 119.600 -0.067 0.000 2.084 364 M HA -0.203 4.277 4.480 0.000 0.000 0.259 364 M C 2.302 178.602 176.300 0.001 0.000 1.072 364 M CA 1.880 57.170 55.300 -0.015 0.000 1.107 364 M CB -0.343 32.256 32.600 -0.001 0.000 1.299 364 M HN -0.107 nan 8.290 nan 0.000 0.413 365 K N 0.102 120.496 120.400 -0.010 0.000 2.044 365 K HA -0.227 4.094 4.320 0.000 0.000 0.210 365 K C 2.071 178.671 176.600 -0.001 0.000 1.049 365 K CA 1.906 58.193 56.287 0.000 0.000 0.927 365 K CB -0.794 31.698 32.500 -0.014 0.000 0.713 365 K HN 0.609 nan 8.250 nan 0.000 0.443 366 E N -0.139 120.050 120.200 -0.018 0.000 2.396 366 E HA -0.131 4.219 4.350 0.000 0.000 0.200 366 E C 0.538 177.132 176.600 -0.010 0.000 1.023 366 E CA 0.621 57.011 56.400 -0.018 0.000 0.857 366 E CB -0.122 29.559 29.700 -0.032 0.000 0.775 366 E HN 0.508 nan 8.360 nan 0.000 0.525 367 G N 1.353 110.151 108.800 -0.002 0.000 2.179 367 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 367 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 367 G C 0.753 175.655 174.900 0.004 0.000 1.010 367 G CA 0.567 45.671 45.100 0.006 0.000 0.736 367 G HN 0.160 nan 8.290 nan 0.000 0.513 368 K N -0.003 120.396 120.400 -0.002 0.000 2.444 368 K HA 0.213 4.533 4.320 0.000 0.000 0.193 368 K C 1.246 177.895 176.600 0.082 0.000 1.024 368 K CA 1.061 57.362 56.287 0.022 0.000 1.077 368 K CB 0.336 32.831 32.500 -0.007 0.000 0.833 368 K HN 0.933 nan 8.250 nan 0.000 0.517 369 S N -1.421 114.315 115.700 0.060 0.000 2.638 369 S HA 0.473 4.943 4.470 0.000 0.000 0.274 369 S C 0.467 175.123 174.600 0.094 0.000 1.157 369 S CA -0.904 57.373 58.200 0.128 0.000 0.826 369 S CB 1.068 64.346 63.200 0.129 0.000 1.139 369 S HN -0.207 nan 8.310 nan 0.000 0.474 370 I N 0.155 120.791 120.570 0.111 0.000 3.325 370 I HA 0.447 4.617 4.170 0.000 0.000 0.237 370 I C 0.699 176.871 176.117 0.092 0.000 1.068 370 I CA 0.688 62.041 61.300 0.088 0.000 1.511 370 I CB -0.586 37.461 38.000 0.078 0.000 1.409 370 I HN 0.575 nan 8.210 nan 0.000 0.464 371 R N 0.364 120.923 120.500 0.097 0.000 2.686 371 R HA 0.508 4.848 4.340 0.000 0.000 0.283 371 R C -1.147 175.215 176.300 0.104 0.000 0.978 371 R CA -0.316 55.837 56.100 0.089 0.000 0.897 371 R CB 2.010 32.354 30.300 0.073 0.000 1.192 371 R HN 0.077 nan 8.270 nan 0.000 0.457 372 T N 3.637 118.243 114.554 0.088 0.000 2.809 372 T HA 0.376 4.726 4.350 0.000 0.000 0.296 372 T C 0.421 175.158 174.700 0.061 0.000 1.015 372 T CA -0.548 61.606 62.100 0.089 0.000 0.954 372 T CB 0.709 69.601 68.868 0.040 0.000 0.950 372 T HN 0.209 nan 8.240 nan 0.000 0.450 373 I N 4.266 124.869 120.570 0.056 0.000 2.556 373 I HA 0.179 4.349 4.170 0.000 0.000 0.284 373 I C 0.171 176.298 176.117 0.016 0.000 1.114 373 I CA -0.213 61.111 61.300 0.040 0.000 1.418 373 I CB 0.274 38.293 38.000 0.032 0.000 1.394 373 I HN 0.509 nan 8.210 nan 0.000 0.552 374 L N 6.907 128.133 121.223 0.004 0.000 2.298 374 L HA 0.368 4.708 4.340 0.000 0.000 0.284 374 L C 0.427 177.207 176.870 -0.151 0.000 1.013 374 L CA -0.492 54.306 54.840 -0.069 0.000 0.824 374 L CB 1.708 43.734 42.059 -0.055 0.000 1.221 374 L HN 0.654 nan 8.230 nan 0.000 0.418 375 T N -1.066 113.389 114.554 -0.165 0.000 2.952 375 T HA 0.717 5.068 4.350 0.000 0.000 0.286 375 T C -0.311 174.220 174.700 -0.283 0.000 1.024 375 T CA -0.555 61.478 62.100 -0.112 0.000 1.029 375 T CB 1.649 70.523 68.868 0.010 0.000 1.094 375 T HN 0.090 nan 8.240 nan 0.000 0.515 376 F N 0.000 119.937 119.950 -0.022 0.000 2.286 376 F HA 0.000 4.527 4.527 0.000 0.000 0.279 376 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 376 F CB 0.000 38.939 39.000 -0.102 0.000 1.145 376 F HN 0.000 nan 8.300 nan 0.000 0.574