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 1aii_1_A DATA FIRST_RESID 3 DATA SEQUENCE ASIWVGHRGT VRDYPDFSPS VDAEAIQKAI RGIGTDEKML ISILTERSNA DATA SEQUENCE QRQLIVKEYQ AAYGKELKDD LKGDLSGHFE HLMVALVTPP AVFDAKQLKK DATA SEQUENCE SMKGAGTNED ALIEILTTRT SRQMKDISQA YYTVYKKSLG DDISSETSGD DATA SEQUENCE FRKALLTLAD GRRDESLKVD EHLAKQDAQI LYKAGENRWG TDEDKFTEIL DATA SEQUENCE CLRSFPQLKL TFDEYRNISQ KDIVDSIKGE LSGHFEDLLL AIVNCVRNTP DATA SEQUENCE AFLAERLHRA LKGIGTDEFT LNRIMVSRSE IDLLDIRTEF KKHYGYSLYS DATA SEQUENCE AIKSDTSGDY EITLLKICGG DD 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.612 177.584 0.046 0.000 1.274 3 A CA 0.000 52.065 52.037 0.046 0.000 0.836 3 A CB 0.000 19.029 19.000 0.049 0.000 0.831 4 S N 0.174 115.914 115.700 0.067 0.000 2.558 4 S HA 0.035 4.531 4.470 0.044 0.000 0.297 4 S C 1.483 176.105 174.600 0.037 0.000 1.283 4 S CA 0.686 58.940 58.200 0.090 0.000 1.044 4 S CB -0.269 63.027 63.200 0.159 0.000 0.789 4 S HN 1.611 nan 8.310 nan 0.000 0.500 5 I N 1.042 121.592 120.570 -0.034 0.000 3.428 5 I HA 0.193 4.389 4.170 0.044 0.000 0.286 5 I C 0.948 176.852 176.117 -0.355 0.000 1.287 5 I CA 0.334 61.498 61.300 -0.226 0.000 1.396 5 I CB -0.196 37.590 38.000 -0.358 0.000 1.062 5 I HN 0.609 nan 8.210 nan 0.000 0.471 6 W N 0.968 122.271 121.300 0.005 0.000 3.278 6 W HA 0.403 5.078 4.660 0.025 0.000 0.308 6 W C 0.136 176.658 176.519 0.006 0.000 1.253 6 W CA -0.277 57.075 57.345 0.012 0.000 1.759 6 W CB 0.578 30.052 29.460 0.022 0.000 1.093 6 W HN -0.174 nan 8.180 nan 0.000 0.648 7 V N 0.659 120.663 119.914 0.150 0.000 2.448 7 V HA 0.779 4.925 4.120 0.044 0.000 0.295 7 V C 0.563 176.674 176.094 0.029 0.000 1.025 7 V CA -0.702 61.657 62.300 0.100 0.000 0.859 7 V CB 0.917 32.797 31.823 0.095 0.000 0.988 7 V HN -0.004 nan 8.190 nan 0.000 0.431 8 G N 1.474 110.283 108.800 0.014 0.000 2.887 8 G HA2 0.452 4.438 3.960 0.044 0.000 0.277 8 G HA3 0.452 4.438 3.960 0.044 0.000 0.277 8 G C 0.079 174.992 174.900 0.021 0.000 1.346 8 G CA -0.390 44.662 45.100 -0.079 0.000 1.058 8 G HN 0.826 nan 8.290 nan 0.000 0.535 9 H N -0.806 118.281 119.070 0.029 0.000 2.553 9 H HA 0.209 4.788 4.556 0.038 0.000 0.265 9 H C 0.783 176.129 175.328 0.031 0.000 0.964 9 H CA -0.061 56.004 56.048 0.027 0.000 1.156 9 H CB 0.645 30.420 29.762 0.022 0.000 1.411 9 H HN -0.038 nan 8.280 nan 0.000 0.558 10 R N 1.333 121.906 120.500 0.121 0.000 2.776 10 R HA 0.232 4.599 4.340 0.044 0.000 0.391 10 R C 0.217 176.558 176.300 0.068 0.000 1.116 10 R CA -0.209 55.946 56.100 0.091 0.000 1.056 10 R CB 0.746 31.097 30.300 0.085 0.000 1.369 10 R HN 0.165 nan 8.270 nan 0.000 0.590 11 G N -0.026 108.813 108.800 0.065 0.000 2.537 11 G HA2 0.212 4.198 3.960 0.044 0.000 0.273 11 G HA3 0.212 4.198 3.960 0.044 0.000 0.273 11 G C 0.907 175.833 174.900 0.045 0.000 1.189 11 G CA -0.135 44.997 45.100 0.053 0.000 0.881 11 G HN 0.148 nan 8.290 nan 0.000 0.535 12 T N -2.989 111.586 114.554 0.035 0.000 3.022 12 T HA 0.202 4.578 4.350 0.044 0.000 0.250 12 T C 0.478 175.190 174.700 0.020 0.000 1.060 12 T CA 0.052 62.169 62.100 0.028 0.000 1.013 12 T CB 0.261 69.143 68.868 0.023 0.000 0.982 12 T HN 0.197 nan 8.240 nan 0.000 0.508 13 V N 2.062 121.986 119.914 0.016 0.000 2.384 13 V HA 0.640 4.787 4.120 0.044 0.000 0.287 13 V C -0.278 175.825 176.094 0.014 0.000 1.020 13 V CA -0.981 61.321 62.300 0.004 0.000 0.850 13 V CB 1.316 33.130 31.823 -0.016 0.000 0.987 13 V HN 0.326 nan 8.190 nan 0.000 0.436 14 R N 1.882 122.394 120.500 0.019 0.000 2.912 14 R HA 0.511 4.877 4.340 0.044 0.000 0.262 14 R C -1.115 175.202 176.300 0.028 0.000 1.057 14 R CA -1.082 55.035 56.100 0.028 0.000 0.981 14 R CB 1.176 31.501 30.300 0.041 0.000 1.201 14 R HN 0.586 nan 8.270 nan 0.000 0.484 15 D N 1.196 121.611 120.400 0.025 0.000 2.472 15 D HA -0.101 4.565 4.640 0.044 0.000 0.237 15 D C -0.706 175.651 176.300 0.095 0.000 1.141 15 D CA 0.682 54.696 54.000 0.023 0.000 0.875 15 D CB 0.381 41.192 40.800 0.018 0.000 1.192 15 D HN 0.292 nan 8.370 nan 0.000 0.450 16 Y N 3.281 123.555 120.300 -0.042 0.000 2.383 16 Y HA 0.240 4.814 4.550 0.040 0.000 0.344 16 Y C -1.783 174.165 175.900 0.081 0.000 0.986 16 Y CA -2.327 55.785 58.100 0.020 0.000 1.175 16 Y CB 1.176 39.650 38.460 0.024 0.000 1.152 16 Y HN 0.199 nan 8.280 nan 0.000 0.511 17 P HA -0.134 nan 4.420 nan 0.000 0.216 17 P C 0.394 177.500 177.300 -0.323 0.000 1.150 17 P CA 1.612 64.596 63.100 -0.195 0.000 0.837 17 P CB 0.429 32.037 31.700 -0.153 0.000 0.786 18 D N -1.470 118.471 120.400 -0.765 0.000 2.325 18 D HA 0.035 4.701 4.640 0.044 0.000 0.234 18 D C 0.215 176.369 176.300 -0.244 0.000 1.122 18 D CA -0.244 53.447 54.000 -0.516 0.000 0.850 18 D CB -0.664 39.869 40.800 -0.446 0.000 0.921 18 D HN 0.091 nan 8.370 nan 0.000 0.513 19 F N 2.156 121.962 119.950 -0.239 0.000 2.607 19 F HA 0.076 4.635 4.527 0.053 0.000 0.374 19 F C 0.371 176.216 175.800 0.074 0.000 1.104 19 F CA -0.328 57.753 58.000 0.135 0.000 1.296 19 F CB 0.695 39.785 39.000 0.151 0.000 1.085 19 F HN -0.273 nan 8.300 nan 0.000 0.584 20 S N 7.985 123.379 115.700 -0.510 0.000 2.721 20 S HA 0.419 4.915 4.470 0.044 0.000 0.264 20 S C -1.871 172.321 174.600 -0.681 0.000 1.161 20 S CA -1.274 56.587 58.200 -0.564 0.000 1.113 20 S CB 1.198 64.284 63.200 -0.190 0.000 1.079 20 S HN 0.438 nan 8.310 nan 0.000 0.479 21 P HA -0.148 nan 4.420 nan 0.000 0.216 21 P C 1.645 178.891 177.300 -0.091 0.000 1.153 21 P CA 1.668 64.534 63.100 -0.390 0.000 0.858 21 P CB -0.166 31.402 31.700 -0.221 0.000 0.789 22 S N -1.080 114.562 115.700 -0.096 0.000 2.402 22 S HA -0.077 4.420 4.470 0.044 0.000 0.229 22 S C 2.072 176.685 174.600 0.021 0.000 1.021 22 S CA 1.105 59.294 58.200 -0.017 0.000 0.974 22 S CB -1.682 61.493 63.200 -0.040 0.000 0.800 22 S HN -0.036 nan 8.310 nan 0.000 0.484 23 V N 2.766 122.675 119.914 -0.007 0.000 2.307 23 V HA -0.145 4.001 4.120 0.044 0.000 0.245 23 V C 2.481 178.622 176.094 0.077 0.000 1.045 23 V CA 2.206 64.525 62.300 0.031 0.000 1.024 23 V CB -0.829 31.007 31.823 0.021 0.000 0.651 23 V HN 0.409 nan 8.190 nan 0.000 0.449 24 D N 0.466 120.922 120.400 0.093 0.000 2.097 24 D HA -0.103 4.563 4.640 0.044 0.000 0.195 24 D C 2.216 178.620 176.300 0.174 0.000 0.989 24 D CA 1.658 55.747 54.000 0.148 0.000 0.827 24 D CB -0.405 40.536 40.800 0.236 0.000 0.966 24 D HN 0.413 nan 8.370 nan 0.000 0.456 25 A N 0.719 123.669 122.820 0.217 0.000 1.972 25 A HA -0.213 4.133 4.320 0.044 0.000 0.219 25 A C 2.098 179.892 177.584 0.350 0.000 1.169 25 A CA 1.739 53.996 52.037 0.366 0.000 0.635 25 A CB -0.525 18.720 19.000 0.408 0.000 0.810 25 A HN 0.274 nan 8.150 nan 0.000 0.446 26 E N -0.250 120.096 120.200 0.243 0.000 2.072 26 E HA -0.064 4.312 4.350 0.044 0.000 0.190 26 E C 2.143 178.812 176.600 0.116 0.000 0.982 26 E CA 0.868 57.390 56.400 0.203 0.000 0.803 26 E CB -0.225 29.565 29.700 0.151 0.000 0.755 26 E HN 0.537 nan 8.360 nan 0.000 0.453 27 A N 0.953 123.837 122.820 0.106 0.000 1.898 27 A HA -0.140 4.206 4.320 0.044 0.000 0.216 27 A C 2.126 179.750 177.584 0.067 0.000 1.181 27 A CA 1.126 53.207 52.037 0.073 0.000 0.620 27 A CB -0.539 18.501 19.000 0.068 0.000 0.819 27 A HN 0.309 nan 8.150 nan 0.000 0.442 28 I N -0.864 119.766 120.570 0.100 0.000 2.252 28 I HA -0.255 3.941 4.170 0.044 0.000 0.245 28 I C 2.810 178.989 176.117 0.103 0.000 1.102 28 I CA 1.396 62.743 61.300 0.078 0.000 1.385 28 I CB -0.289 37.734 38.000 0.038 0.000 1.064 28 I HN 0.422 nan 8.210 nan 0.000 0.414 29 Q N 1.355 121.241 119.800 0.144 0.000 2.124 29 Q HA -0.222 4.144 4.340 0.044 0.000 0.202 29 Q C 2.134 178.072 176.000 -0.102 0.000 0.977 29 Q CA 1.570 57.317 55.803 -0.093 0.000 0.850 29 Q CB 0.070 28.296 28.738 -0.853 0.000 0.901 29 Q HN 0.504 nan 8.270 nan 0.000 0.429 30 K N -0.229 120.140 120.400 -0.052 0.000 2.026 30 K HA -0.090 4.256 4.320 0.044 0.000 0.208 30 K C 2.050 178.644 176.600 -0.010 0.000 1.048 30 K CA 1.119 57.390 56.287 -0.027 0.000 0.929 30 K CB -0.179 32.321 32.500 0.000 0.000 0.713 30 K HN 0.149 nan 8.250 nan 0.000 0.439 31 A N 1.626 124.448 122.820 0.005 0.000 2.019 31 A HA -0.130 4.216 4.320 0.044 0.000 0.219 31 A C 2.065 179.654 177.584 0.008 0.000 1.164 31 A CA 1.489 53.532 52.037 0.010 0.000 0.644 31 A CB -0.482 18.530 19.000 0.019 0.000 0.805 31 A HN 0.462 nan 8.150 nan 0.000 0.449 32 I N -2.846 117.725 120.570 0.002 0.000 3.854 32 I HA 0.236 4.432 4.170 0.044 0.000 0.312 32 I C 0.853 176.967 176.117 -0.005 0.000 1.273 32 I CA -0.281 61.020 61.300 0.002 0.000 1.298 32 I CB 0.131 38.129 38.000 -0.003 0.000 1.071 32 I HN 0.177 nan 8.210 nan 0.000 0.428 33 R N 2.190 122.679 120.500 -0.018 0.000 2.539 33 R HA 0.520 4.887 4.340 0.044 0.000 0.275 33 R C 0.424 176.716 176.300 -0.014 0.000 1.077 33 R CA 0.715 56.800 56.100 -0.025 0.000 1.097 33 R CB 0.150 30.418 30.300 -0.053 0.000 1.018 33 R HN 0.524 nan 8.270 nan 0.000 0.483 34 G N 2.575 111.369 108.800 -0.010 0.000 2.693 34 G HA2 -0.268 3.719 3.960 0.044 0.000 0.226 34 G HA3 -0.268 3.719 3.960 0.044 0.000 0.226 34 G C -0.527 174.371 174.900 -0.003 0.000 1.354 34 G CA -0.144 44.953 45.100 -0.006 0.000 0.873 34 G HN 0.631 nan 8.290 nan 0.000 0.562 35 I N 2.488 123.057 120.570 -0.002 0.000 2.696 35 I HA 0.508 4.705 4.170 0.044 0.000 0.284 35 I C 1.355 177.472 176.117 -0.001 0.000 1.129 35 I CA 1.888 63.187 61.300 -0.002 0.000 1.410 35 I CB 0.653 38.651 38.000 -0.002 0.000 1.399 35 I HN 2.332 nan 8.210 nan 0.000 0.579 36 G N 3.635 112.435 108.800 0.000 0.000 2.755 36 G HA2 -0.086 3.900 3.960 0.044 0.000 0.686 36 G HA3 -0.086 3.900 3.960 0.044 0.000 0.686 36 G C -0.529 174.375 174.900 0.006 0.000 1.427 36 G CA -0.607 44.493 45.100 0.001 0.000 0.873 36 G HN 0.719 nan 8.290 nan 0.000 0.580 37 T N 0.851 115.412 114.554 0.011 0.000 2.886 37 T HA 0.508 4.884 4.350 0.044 0.000 0.292 37 T C -0.786 173.927 174.700 0.021 0.000 1.012 37 T CA -0.309 61.804 62.100 0.023 0.000 0.982 37 T CB 1.920 70.815 68.868 0.045 0.000 1.018 37 T HN 0.746 nan 8.240 nan 0.000 0.451 38 D N 2.049 122.464 120.400 0.025 0.000 2.524 38 D HA 0.245 4.911 4.640 0.044 0.000 0.222 38 D C 0.844 177.169 176.300 0.041 0.000 1.142 38 D CA -0.430 53.582 54.000 0.020 0.000 0.973 38 D CB 0.719 41.528 40.800 0.015 0.000 1.025 38 D HN 0.418 nan 8.370 nan 0.000 0.519 39 E N 1.624 121.850 120.200 0.044 0.000 2.106 39 E HA -0.122 4.255 4.350 0.044 0.000 0.192 39 E C 1.650 178.293 176.600 0.072 0.000 0.984 39 E CA 0.877 57.338 56.400 0.101 0.000 0.806 39 E CB 0.203 29.884 29.700 -0.031 0.000 0.750 39 E HN 0.304 nan 8.360 nan 0.000 0.458 40 K N 0.008 120.412 120.400 0.007 0.000 2.211 40 K HA -0.123 4.223 4.320 0.044 0.000 0.204 40 K C 2.008 178.620 176.600 0.019 0.000 1.047 40 K CA 0.978 57.265 56.287 0.001 0.000 0.935 40 K CB -0.183 32.307 32.500 -0.016 0.000 0.728 40 K HN 0.197 nan 8.250 nan 0.000 0.452 41 M N 0.991 120.606 119.600 0.026 0.000 2.098 41 M HA -0.035 4.471 4.480 0.044 0.000 0.262 41 M C 1.915 178.232 176.300 0.029 0.000 1.072 41 M CA 1.351 56.665 55.300 0.023 0.000 1.133 41 M CB -0.453 32.160 32.600 0.022 0.000 1.344 41 M HN 0.001 nan 8.290 nan 0.000 0.414 42 L N -0.529 120.724 121.223 0.050 0.000 2.042 42 L HA -0.250 4.116 4.340 0.044 0.000 0.210 42 L C 2.393 179.288 176.870 0.041 0.000 1.076 42 L CA 1.386 56.249 54.840 0.039 0.000 0.749 42 L CB -0.831 41.261 42.059 0.055 0.000 0.893 42 L HN 0.339 nan 8.230 nan 0.000 0.432 43 I N -0.859 119.767 120.570 0.094 0.000 2.179 43 I HA -0.264 3.933 4.170 0.044 0.000 0.242 43 I C 2.576 178.701 176.117 0.014 0.000 1.088 43 I CA 1.242 62.591 61.300 0.082 0.000 1.357 43 I CB -0.268 37.795 38.000 0.105 0.000 1.051 43 I HN 0.158 nan 8.210 nan 0.000 0.409 44 S N 0.663 116.363 115.700 0.002 0.000 2.399 44 S HA -0.085 4.411 4.470 0.044 0.000 0.231 44 S C 1.901 176.464 174.600 -0.062 0.000 1.022 44 S CA 1.210 59.392 58.200 -0.030 0.000 0.983 44 S CB -0.224 62.963 63.200 -0.022 0.000 0.803 44 S HN 0.336 nan 8.310 nan 0.000 0.480 45 I N 0.770 121.313 120.570 -0.046 0.000 2.368 45 I HA -0.040 4.156 4.170 0.044 0.000 0.238 45 I C 1.999 178.073 176.117 -0.072 0.000 1.076 45 I CA 0.752 62.017 61.300 -0.059 0.000 1.397 45 I CB -0.344 37.651 38.000 -0.009 0.000 1.141 45 I HN 0.175 nan 8.210 nan 0.000 0.430 46 L N 0.611 121.800 121.223 -0.057 0.000 2.079 46 L HA -0.200 4.166 4.340 0.044 0.000 0.210 46 L C 2.616 179.434 176.870 -0.088 0.000 1.081 46 L CA 1.998 56.791 54.840 -0.078 0.000 0.752 46 L CB -1.064 40.943 42.059 -0.087 0.000 0.896 46 L HN 0.458 nan 8.230 nan 0.000 0.433 47 T N -4.130 110.380 114.554 -0.072 0.000 3.148 47 T HA -0.040 4.336 4.350 0.044 0.000 0.253 47 T C 1.147 175.798 174.700 -0.082 0.000 1.134 47 T CA 0.448 62.506 62.100 -0.070 0.000 1.051 47 T CB -0.059 68.781 68.868 -0.047 0.000 0.959 47 T HN 0.370 nan 8.240 nan 0.000 0.525 48 E N 0.487 120.618 120.200 -0.114 0.000 2.569 48 E HA 0.212 4.588 4.350 0.044 0.000 0.205 48 E C -0.314 176.182 176.600 -0.173 0.000 1.006 48 E CA -0.434 55.873 56.400 -0.154 0.000 0.985 48 E CB 0.525 30.084 29.700 -0.235 0.000 1.060 48 E HN 0.207 nan 8.360 nan 0.000 0.460 49 R N 0.590 121.005 120.500 -0.142 0.000 2.686 49 R HA 0.322 4.688 4.340 0.044 0.000 0.286 49 R C 0.049 176.259 176.300 -0.150 0.000 0.969 49 R CA -0.607 55.390 56.100 -0.171 0.000 0.898 49 R CB 1.580 31.735 30.300 -0.241 0.000 1.183 49 R HN 0.061 nan 8.270 nan 0.000 0.456 50 S N 0.531 116.137 115.700 -0.156 0.000 2.624 50 S HA 0.067 4.563 4.470 0.044 0.000 0.263 50 S C 1.068 175.589 174.600 -0.131 0.000 1.287 50 S CA -0.520 57.614 58.200 -0.109 0.000 0.990 50 S CB 1.031 64.186 63.200 -0.074 0.000 0.950 50 S HN 0.644 nan 8.310 nan 0.000 0.561 51 N N 1.047 119.689 118.700 -0.097 0.000 2.149 51 N HA -0.167 4.599 4.740 0.044 0.000 0.188 51 N C 1.874 177.327 175.510 -0.096 0.000 1.019 51 N CA 1.570 54.557 53.050 -0.104 0.000 0.857 51 N CB -0.860 37.569 38.487 -0.097 0.000 0.997 51 N HN 0.797 nan 8.380 nan 0.000 0.426 52 A N 0.939 123.715 122.820 -0.074 0.000 1.908 52 A HA -0.180 4.166 4.320 0.044 0.000 0.218 52 A C 2.191 179.723 177.584 -0.086 0.000 1.181 52 A CA 1.409 53.415 52.037 -0.051 0.000 0.627 52 A CB -0.597 18.392 19.000 -0.018 0.000 0.818 52 A HN 0.501 nan 8.150 nan 0.000 0.445 53 Q N -0.860 118.808 119.800 -0.219 0.000 2.119 53 Q HA -0.113 4.253 4.340 0.044 0.000 0.201 53 Q C 2.316 178.163 176.000 -0.256 0.000 0.972 53 Q CA 1.223 56.735 55.803 -0.484 0.000 0.847 53 Q CB -0.158 27.913 28.738 -1.113 0.000 0.903 53 Q HN 0.628 nan 8.270 nan 0.000 0.433 54 R N 0.377 120.768 120.500 -0.182 0.000 2.105 54 R HA -0.142 4.225 4.340 0.044 0.000 0.239 54 R C 2.189 178.481 176.300 -0.014 0.000 1.135 54 R CA 1.030 57.081 56.100 -0.081 0.000 0.967 54 R CB -0.091 30.145 30.300 -0.105 0.000 0.861 54 R HN 0.264 nan 8.270 nan 0.000 0.442 55 Q N 0.588 120.376 119.800 -0.020 0.000 2.224 55 Q HA -0.068 4.298 4.340 0.044 0.000 0.203 55 Q C 2.186 178.227 176.000 0.069 0.000 0.970 55 Q CA 1.099 56.908 55.803 0.011 0.000 0.865 55 Q CB -0.079 28.657 28.738 -0.003 0.000 0.922 55 Q HN 0.429 nan 8.270 nan 0.000 0.445 56 L N -0.295 121.003 121.223 0.125 0.000 2.156 56 L HA -0.072 4.294 4.340 0.044 0.000 0.208 56 L C 2.259 179.267 176.870 0.229 0.000 1.095 56 L CA 0.537 55.499 54.840 0.204 0.000 0.770 56 L CB -0.317 41.940 42.059 0.331 0.000 0.914 56 L HN 0.142 nan 8.230 nan 0.000 0.439 57 I N -0.887 119.839 120.570 0.260 0.000 2.252 57 I HA -0.247 3.949 4.170 0.044 0.000 0.245 57 I C 2.458 178.678 176.117 0.171 0.000 1.102 57 I CA 0.939 62.378 61.300 0.231 0.000 1.385 57 I CB -0.217 37.901 38.000 0.197 0.000 1.064 57 I HN 0.002 nan 8.210 nan 0.000 0.414 58 V N 1.433 121.409 119.914 0.103 0.000 2.255 58 V HA -0.339 3.808 4.120 0.044 0.000 0.247 58 V C 2.564 178.733 176.094 0.126 0.000 1.051 58 V CA 2.387 64.736 62.300 0.081 0.000 1.018 58 V CB -0.738 31.100 31.823 0.026 0.000 0.641 58 V HN 0.477 nan 8.190 nan 0.000 0.445 59 K N 0.422 120.883 120.400 0.103 0.000 2.057 59 K HA -0.265 4.081 4.320 0.044 0.000 0.207 59 K C 2.051 178.710 176.600 0.099 0.000 1.049 59 K CA 2.138 58.478 56.287 0.087 0.000 0.931 59 K CB -0.233 32.307 32.500 0.067 0.000 0.714 59 K HN 0.375 nan 8.250 nan 0.000 0.440 60 E N -0.401 119.870 120.200 0.119 0.000 2.204 60 E HA -0.166 4.210 4.350 0.044 0.000 0.194 60 E C 1.538 178.226 176.600 0.147 0.000 0.989 60 E CA 0.986 57.447 56.400 0.101 0.000 0.824 60 E CB -0.230 29.527 29.700 0.096 0.000 0.756 60 E HN 0.522 nan 8.360 nan 0.000 0.477 61 Y N -0.029 120.332 120.300 0.102 0.000 2.365 61 Y HA -0.043 4.535 4.550 0.046 0.000 0.293 61 Y C 2.168 178.161 175.900 0.156 0.000 1.119 61 Y CA 1.523 59.740 58.100 0.194 0.000 1.203 61 Y CB 0.089 38.648 38.460 0.165 0.000 1.026 61 Y HN 0.082 nan 8.280 nan 0.000 0.549 62 Q N 0.320 120.257 119.800 0.229 0.000 2.172 62 Q HA -0.053 4.314 4.340 0.044 0.000 0.200 62 Q C 2.067 178.088 176.000 0.034 0.000 0.964 62 Q CA 1.546 57.429 55.803 0.133 0.000 0.855 62 Q CB -0.318 28.484 28.738 0.106 0.000 0.918 62 Q HN 0.458 nan 8.270 nan 0.000 0.444 63 A N 0.208 123.027 122.820 -0.002 0.000 1.854 63 A HA 0.121 4.468 4.320 0.044 0.000 0.214 63 A C 2.240 179.736 177.584 -0.147 0.000 1.192 63 A CA 1.545 53.549 52.037 -0.056 0.000 0.611 63 A CB -1.105 17.867 19.000 -0.047 0.000 0.832 63 A HN 0.501 nan 8.150 nan 0.000 0.442 64 A N -2.393 120.268 122.820 -0.265 0.000 2.016 64 A HA 0.191 4.537 4.320 0.044 0.000 0.217 64 A C 1.584 178.677 177.584 -0.818 0.000 1.162 64 A CA 1.203 52.900 52.037 -0.566 0.000 0.662 64 A CB -0.359 18.181 19.000 -0.765 0.000 0.812 64 A HN 0.589 nan 8.150 nan 0.000 0.450 65 Y N -1.629 118.546 120.300 -0.207 0.000 2.527 65 Y HA 0.393 4.969 4.550 0.043 0.000 0.247 65 Y C 1.618 177.443 175.900 -0.125 0.000 1.138 65 Y CA -0.407 57.555 58.100 -0.230 0.000 1.228 65 Y CB 0.120 38.292 38.460 -0.480 0.000 1.252 65 Y HN 0.340 nan 8.280 nan 0.000 0.531 66 G N 1.341 110.150 108.800 0.015 0.000 2.258 66 G HA2 -0.324 3.663 3.960 0.044 0.000 0.274 66 G HA3 -0.324 3.663 3.960 0.044 0.000 0.274 66 G C 0.033 174.975 174.900 0.070 0.000 1.021 66 G CA 0.575 45.695 45.100 0.032 0.000 0.798 66 G HN 0.351 nan 8.290 nan 0.000 0.507 67 K N -0.835 119.638 120.400 0.122 0.000 2.435 67 K HA 0.560 4.906 4.320 0.044 0.000 0.251 67 K C -0.570 176.168 176.600 0.230 0.000 0.954 67 K CA -1.010 55.376 56.287 0.165 0.000 0.820 67 K CB 1.764 34.386 32.500 0.204 0.000 1.292 67 K HN 0.077 nan 8.250 nan 0.000 0.436 68 E N 1.898 122.190 120.200 0.154 0.000 2.200 68 E HA 0.067 4.443 4.350 0.044 0.000 0.283 68 E C 0.381 177.027 176.600 0.077 0.000 1.015 68 E CA -0.340 56.128 56.400 0.113 0.000 0.819 68 E CB 0.956 30.687 29.700 0.052 0.000 1.081 68 E HN 0.502 nan 8.360 nan 0.000 0.397 69 L N 5.658 126.871 121.223 -0.017 0.000 2.081 69 L HA -0.201 4.165 4.340 0.044 0.000 0.212 69 L C 1.957 178.710 176.870 -0.195 0.000 1.080 69 L CA 2.069 56.715 54.840 -0.323 0.000 0.754 69 L CB -0.454 41.303 42.059 -0.503 0.000 0.893 69 L HN 0.699 nan 8.230 nan 0.000 0.433 70 K N -0.707 119.626 120.400 -0.112 0.000 2.074 70 K HA -0.229 4.117 4.320 0.044 0.000 0.209 70 K C 1.639 178.200 176.600 -0.066 0.000 1.048 70 K CA 2.025 58.260 56.287 -0.086 0.000 0.926 70 K CB -0.222 32.248 32.500 -0.051 0.000 0.713 70 K HN 0.443 nan 8.250 nan 0.000 0.444 71 D N 0.723 121.102 120.400 -0.035 0.000 2.149 71 D HA -0.111 4.555 4.640 0.044 0.000 0.201 71 D C 1.511 177.799 176.300 -0.021 0.000 0.972 71 D CA 1.048 55.038 54.000 -0.017 0.000 0.835 71 D CB -0.302 40.503 40.800 0.009 0.000 0.966 71 D HN 0.276 nan 8.370 nan 0.000 0.476 72 D N 0.214 120.600 120.400 -0.023 0.000 2.097 72 D HA -0.047 4.619 4.640 0.044 0.000 0.197 72 D C 2.290 178.552 176.300 -0.064 0.000 0.984 72 D CA 0.418 54.407 54.000 -0.018 0.000 0.826 72 D CB -0.202 40.604 40.800 0.011 0.000 0.973 72 D HN 0.141 nan 8.370 nan 0.000 0.460 73 L N 0.321 121.476 121.223 -0.113 0.000 2.012 73 L HA -0.190 4.176 4.340 0.044 0.000 0.210 73 L C 2.218 179.019 176.870 -0.116 0.000 1.073 73 L CA 1.321 56.079 54.840 -0.137 0.000 0.748 73 L CB -0.322 41.629 42.059 -0.181 0.000 0.891 73 L HN -0.019 nan 8.230 nan 0.000 0.431 74 K N -0.175 120.168 120.400 -0.094 0.000 2.148 74 K HA -0.084 4.262 4.320 0.044 0.000 0.204 74 K C 2.011 178.574 176.600 -0.061 0.000 1.050 74 K CA 1.139 57.377 56.287 -0.082 0.000 0.942 74 K CB -0.348 32.120 32.500 -0.053 0.000 0.724 74 K HN 0.385 nan 8.250 nan 0.000 0.446 75 G N 0.188 108.962 108.800 -0.042 0.000 2.551 75 G HA2 -0.175 3.812 3.960 0.044 0.000 0.216 75 G HA3 -0.175 3.812 3.960 0.044 0.000 0.216 75 G C 0.903 175.788 174.900 -0.025 0.000 1.137 75 G CA 0.511 45.595 45.100 -0.027 0.000 0.798 75 G HN 0.162 nan 8.290 nan 0.000 0.536 76 D N -0.580 119.802 120.400 -0.030 0.000 2.323 76 D HA 0.188 4.854 4.640 0.044 0.000 0.218 76 D C 1.205 177.500 176.300 -0.008 0.000 0.973 76 D CA 0.003 53.993 54.000 -0.016 0.000 0.890 76 D CB 0.238 41.029 40.800 -0.014 0.000 1.011 76 D HN 0.147 nan 8.370 nan 0.000 0.499 77 L N -0.018 121.185 121.223 -0.034 0.000 2.387 77 L HA 0.542 4.908 4.340 0.044 0.000 0.266 77 L C 0.110 176.946 176.870 -0.056 0.000 1.059 77 L CA -0.493 54.337 54.840 -0.015 0.000 0.801 77 L CB 1.735 43.734 42.059 -0.100 0.000 1.223 77 L HN -0.202 nan 8.230 nan 0.000 0.456 78 S N -1.016 114.668 115.700 -0.026 0.000 2.618 78 S HA 0.788 5.284 4.470 0.044 0.000 0.277 78 S C 0.088 174.617 174.600 -0.118 0.000 1.138 78 S CA 0.042 58.188 58.200 -0.090 0.000 0.844 78 S CB 1.817 64.985 63.200 -0.053 0.000 1.127 78 S HN 1.142 nan 8.310 nan 0.000 0.474 79 G N 1.627 110.291 108.800 -0.228 0.000 2.574 79 G HA2 -0.289 3.697 3.960 0.044 0.000 0.282 79 G HA3 -0.289 3.697 3.960 0.044 0.000 0.282 79 G C 0.402 175.068 174.900 -0.389 0.000 1.257 79 G CA 0.646 45.550 45.100 -0.326 0.000 0.956 79 G HN 0.826 nan 8.290 nan 0.000 0.560 80 H N -0.658 118.323 119.070 -0.150 0.000 2.423 80 H HA -0.022 4.561 4.556 0.044 0.000 0.297 80 H C 2.380 177.675 175.328 -0.056 0.000 1.075 80 H CA 1.932 57.820 56.048 -0.266 0.000 1.342 80 H CB -0.270 28.925 29.762 -0.946 0.000 1.395 80 H HN 0.410 nan 8.280 nan 0.000 0.530 81 F N 2.267 122.209 119.950 -0.013 0.000 2.102 81 F HA -0.164 4.387 4.527 0.040 0.000 0.298 81 F C 2.558 178.359 175.800 0.001 0.000 1.105 81 F CA 1.606 59.666 58.000 0.101 0.000 1.239 81 F CB -0.244 38.790 39.000 0.057 0.000 0.991 81 F HN 0.082 nan 8.300 nan 0.000 0.474 82 E N -0.539 119.516 120.200 -0.242 0.000 2.038 82 E HA -0.281 4.096 4.350 0.044 0.000 0.195 82 E C 2.325 178.744 176.600 -0.302 0.000 1.000 82 E CA 1.809 57.984 56.400 -0.375 0.000 0.803 82 E CB -0.483 29.000 29.700 -0.361 0.000 0.750 82 E HN 0.537 nan 8.360 nan 0.000 0.448 83 H N 0.208 119.228 119.070 -0.084 0.000 2.319 83 H HA -0.159 4.422 4.556 0.042 0.000 0.299 83 H C 2.306 177.620 175.328 -0.023 0.000 1.092 83 H CA 1.453 57.487 56.048 -0.023 0.000 1.302 83 H CB -0.482 29.273 29.762 -0.011 0.000 1.373 83 H HN 0.222 nan 8.280 nan 0.000 0.497 84 L N 0.454 121.745 121.223 0.113 0.000 2.046 84 L HA -0.134 4.232 4.340 0.044 0.000 0.208 84 L C 2.230 179.038 176.870 -0.104 0.000 1.077 84 L CA 1.402 56.274 54.840 0.054 0.000 0.747 84 L CB -0.504 41.661 42.059 0.177 0.000 0.896 84 L HN 0.074 nan 8.230 nan 0.000 0.432 85 M N -1.520 117.937 119.600 -0.237 0.000 2.132 85 M HA -0.110 4.397 4.480 0.044 0.000 0.263 85 M C 2.270 178.438 176.300 -0.219 0.000 1.065 85 M CA 1.268 56.383 55.300 -0.308 0.000 1.122 85 M CB -1.025 31.248 32.600 -0.546 0.000 1.365 85 M HN 0.154 nan 8.290 nan 0.000 0.411 86 V N 0.462 120.275 119.914 -0.168 0.000 2.427 86 V HA -0.180 3.967 4.120 0.044 0.000 0.248 86 V C 2.697 178.730 176.094 -0.101 0.000 1.051 86 V CA 1.596 63.832 62.300 -0.107 0.000 1.048 86 V CB -1.240 30.555 31.823 -0.047 0.000 0.666 86 V HN 0.460 nan 8.190 nan 0.000 0.456 87 A N -0.103 122.647 122.820 -0.116 0.000 1.902 87 A HA -0.162 4.184 4.320 0.044 0.000 0.217 87 A C 2.190 179.495 177.584 -0.465 0.000 1.181 87 A CA 1.707 53.544 52.037 -0.334 0.000 0.623 87 A CB -0.521 18.248 19.000 -0.384 0.000 0.818 87 A HN 0.509 nan 8.150 nan 0.000 0.443 88 L N -0.106 120.933 121.223 -0.306 0.000 2.131 88 L HA -0.126 4.240 4.340 0.044 0.000 0.210 88 L C 2.204 178.944 176.870 -0.217 0.000 1.092 88 L CA 1.368 56.051 54.840 -0.261 0.000 0.759 88 L CB -0.341 41.604 42.059 -0.191 0.000 0.903 88 L HN 0.455 nan 8.230 nan 0.000 0.435 89 V N -5.078 114.725 119.914 -0.185 0.000 3.633 89 V HA 0.135 4.282 4.120 0.044 0.000 0.283 89 V C 0.697 176.716 176.094 -0.124 0.000 1.305 89 V CA -0.190 62.024 62.300 -0.144 0.000 1.153 89 V CB -0.620 31.124 31.823 -0.132 0.000 0.950 89 V HN 0.146 nan 8.190 nan 0.000 0.432 90 T N 4.032 118.500 114.554 -0.144 0.000 2.806 90 T HA 0.455 4.831 4.350 0.044 0.000 0.290 90 T C -2.586 172.044 174.700 -0.117 0.000 0.966 90 T CA -0.952 61.094 62.100 -0.090 0.000 1.060 90 T CB 1.351 70.216 68.868 -0.005 0.000 0.927 90 T HN 0.287 nan 8.240 nan 0.000 0.485 91 P HA 0.091 nan 4.420 nan 0.000 0.266 91 P C -1.815 175.343 177.300 -0.236 0.000 1.195 91 P CA -1.364 61.639 63.100 -0.161 0.000 0.768 91 P CB 0.054 31.679 31.700 -0.125 0.000 0.838 92 P HA -0.227 nan 4.420 nan 0.000 0.216 92 P C 1.199 177.994 177.300 -0.842 0.000 1.153 92 P CA 1.936 64.638 63.100 -0.662 0.000 0.858 92 P CB -0.390 30.702 31.700 -1.013 0.000 0.789 93 A N -0.474 121.807 122.820 -0.898 0.000 1.930 93 A HA -0.098 4.248 4.320 0.044 0.000 0.217 93 A C 2.426 179.944 177.584 -0.110 0.000 1.175 93 A CA 1.646 53.450 52.037 -0.389 0.000 0.627 93 A CB -1.585 17.378 19.000 -0.062 0.000 0.815 93 A HN 0.064 nan 8.150 nan 0.000 0.443 94 V N -1.220 118.629 119.914 -0.107 0.000 2.427 94 V HA -0.196 3.950 4.120 0.044 0.000 0.248 94 V C 2.246 178.369 176.094 0.048 0.000 1.051 94 V CA 1.931 64.216 62.300 -0.025 0.000 1.048 94 V CB -0.918 30.878 31.823 -0.046 0.000 0.666 94 V HN 0.619 nan 8.190 nan 0.000 0.456 95 F N 1.754 121.641 119.950 -0.105 0.000 2.102 95 F HA -0.181 4.371 4.527 0.042 0.000 0.298 95 F C 2.128 177.938 175.800 0.017 0.000 1.105 95 F CA 1.984 59.956 58.000 -0.047 0.000 1.239 95 F CB -0.465 38.487 39.000 -0.081 0.000 0.991 95 F HN 0.217 nan 8.300 nan 0.000 0.474 96 D N 0.336 120.703 120.400 -0.055 0.000 2.117 96 D HA -0.129 4.537 4.640 0.044 0.000 0.197 96 D C 2.402 178.715 176.300 0.022 0.000 0.987 96 D CA 1.457 55.421 54.000 -0.060 0.000 0.829 96 D CB -0.704 40.167 40.800 0.117 0.000 0.961 96 D HN 0.365 nan 8.370 nan 0.000 0.460 97 A N 1.003 123.895 122.820 0.120 0.000 1.877 97 A HA -0.219 4.127 4.320 0.044 0.000 0.216 97 A C 2.065 179.826 177.584 0.295 0.000 1.186 97 A CA 1.529 53.750 52.037 0.306 0.000 0.620 97 A CB -0.388 18.782 19.000 0.285 0.000 0.822 97 A HN 0.140 nan 8.150 nan 0.000 0.443 98 K N -0.824 119.658 120.400 0.136 0.000 2.097 98 K HA -0.123 4.223 4.320 0.044 0.000 0.205 98 K C 2.274 178.875 176.600 0.001 0.000 1.050 98 K CA 1.278 57.641 56.287 0.127 0.000 0.938 98 K CB -0.116 32.434 32.500 0.084 0.000 0.718 98 K HN 0.410 nan 8.250 nan 0.000 0.442 99 Q N 0.639 120.344 119.800 -0.157 0.000 2.167 99 Q HA -0.066 4.300 4.340 0.044 0.000 0.202 99 Q C 2.195 178.166 176.000 -0.049 0.000 0.970 99 Q CA 1.080 56.769 55.803 -0.190 0.000 0.855 99 Q CB -0.078 28.425 28.738 -0.391 0.000 0.911 99 Q HN 0.368 nan 8.270 nan 0.000 0.438 100 L N 0.394 121.639 121.223 0.037 0.000 2.072 100 L HA -0.141 4.226 4.340 0.044 0.000 0.205 100 L C 2.577 179.509 176.870 0.103 0.000 1.079 100 L CA 0.967 55.854 54.840 0.079 0.000 0.752 100 L CB -0.349 41.781 42.059 0.118 0.000 0.906 100 L HN 0.091 nan 8.230 nan 0.000 0.436 101 K N 0.816 121.314 120.400 0.164 0.000 2.057 101 K HA -0.217 4.129 4.320 0.044 0.000 0.206 101 K C 2.085 178.633 176.600 -0.086 0.000 1.050 101 K CA 1.386 57.661 56.287 -0.020 0.000 0.935 101 K CB -0.081 32.146 32.500 -0.455 0.000 0.715 101 K HN 0.190 nan 8.250 nan 0.000 0.439 102 K N 0.263 120.622 120.400 -0.067 0.000 2.147 102 K HA -0.058 4.288 4.320 0.044 0.000 0.205 102 K C 1.785 178.328 176.600 -0.095 0.000 1.049 102 K CA 1.437 57.670 56.287 -0.091 0.000 0.936 102 K CB 0.012 32.460 32.500 -0.086 0.000 0.722 102 K HN -0.078 nan 8.250 nan 0.000 0.446 103 S N 0.482 116.144 115.700 -0.062 0.000 2.507 103 S HA 0.021 4.517 4.470 0.044 0.000 0.235 103 S C 1.111 175.686 174.600 -0.043 0.000 0.988 103 S CA 0.867 59.037 58.200 -0.050 0.000 0.944 103 S CB 0.026 63.215 63.200 -0.020 0.000 0.762 103 S HN 0.365 nan 8.310 nan 0.000 0.526 104 M N 0.399 119.973 119.600 -0.043 0.000 2.692 104 M HA 0.298 4.804 4.480 0.044 0.000 0.372 104 M C -0.134 176.135 176.300 -0.051 0.000 1.192 104 M CA -0.002 55.276 55.300 -0.036 0.000 0.928 104 M CB 0.589 33.176 32.600 -0.022 0.000 1.366 104 M HN -0.105 nan 8.290 nan 0.000 0.517 105 K N 0.897 121.256 120.400 -0.069 0.000 2.207 105 K HA 0.706 5.052 4.320 0.044 0.000 0.255 105 K C 0.352 176.915 176.600 -0.062 0.000 0.941 105 K CA 0.181 56.425 56.287 -0.072 0.000 0.825 105 K CB 1.787 34.233 32.500 -0.090 0.000 1.119 105 K HN 0.293 nan 8.250 nan 0.000 0.430 106 G N 1.341 110.111 108.800 -0.050 0.000 2.545 106 G HA2 -0.251 3.735 3.960 0.044 0.000 0.216 106 G HA3 -0.251 3.735 3.960 0.044 0.000 0.216 106 G C 0.461 175.343 174.900 -0.030 0.000 1.314 106 G CA -0.089 44.986 45.100 -0.041 0.000 0.906 106 G HN 0.695 nan 8.290 nan 0.000 0.563 107 A N -0.323 122.482 122.820 -0.026 0.000 1.874 107 A HA 0.540 4.887 4.320 0.044 0.000 0.214 107 A C 2.289 179.864 177.584 -0.016 0.000 1.189 107 A CA 2.357 54.384 52.037 -0.017 0.000 0.615 107 A CB -1.032 17.960 19.000 -0.013 0.000 0.830 107 A HN 2.429 nan 8.150 nan 0.000 0.443 108 G N -1.476 107.310 108.800 -0.023 0.000 2.527 108 G HA2 0.429 4.416 3.960 0.044 0.000 0.279 108 G HA3 0.429 4.416 3.960 0.044 0.000 0.279 108 G C -0.364 174.521 174.900 -0.024 0.000 1.374 108 G CA 0.795 45.881 45.100 -0.022 0.000 1.053 108 G HN 0.405 nan 8.290 nan 0.000 0.539 109 T N 0.006 114.544 114.554 -0.027 0.000 3.393 109 T HA 0.192 4.568 4.350 0.044 0.000 0.359 109 T C -1.009 173.668 174.700 -0.039 0.000 1.380 109 T CA -0.706 61.378 62.100 -0.026 0.000 1.132 109 T CB 1.383 70.247 68.868 -0.007 0.000 1.284 109 T HN 0.482 nan 8.240 nan 0.000 0.477 110 N N 2.195 120.874 118.700 -0.036 0.000 2.678 110 N HA 0.218 4.984 4.740 0.044 0.000 0.231 110 N C 0.780 176.282 175.510 -0.015 0.000 1.038 110 N CA -0.298 52.732 53.050 -0.033 0.000 0.932 110 N CB 1.149 39.617 38.487 -0.032 0.000 1.176 110 N HN 0.530 nan 8.380 nan 0.000 0.511 111 E N 1.111 121.271 120.200 -0.067 0.000 2.110 111 E HA -0.120 4.256 4.350 0.044 0.000 0.193 111 E C 0.721 177.360 176.600 0.065 0.000 0.988 111 E CA 1.110 57.489 56.400 -0.034 0.000 0.804 111 E CB 0.233 29.630 29.700 -0.506 0.000 0.745 111 E HN 0.505 nan 8.360 nan 0.000 0.458 112 D N 0.038 120.457 120.400 0.033 0.000 2.117 112 D HA -0.117 4.549 4.640 0.044 0.000 0.197 112 D C 1.819 178.184 176.300 0.108 0.000 0.987 112 D CA 1.484 55.535 54.000 0.085 0.000 0.829 112 D CB -0.281 40.554 40.800 0.058 0.000 0.961 112 D HN 0.220 nan 8.370 nan 0.000 0.460 113 A N 0.301 123.167 122.820 0.076 0.000 1.897 113 A HA -0.066 4.280 4.320 0.044 0.000 0.215 113 A C 2.367 180.005 177.584 0.090 0.000 1.181 113 A CA 0.678 52.761 52.037 0.076 0.000 0.620 113 A CB -0.702 18.323 19.000 0.041 0.000 0.821 113 A HN 0.198 nan 8.150 nan 0.000 0.443 114 L N -0.534 120.740 121.223 0.084 0.000 2.042 114 L HA -0.214 4.153 4.340 0.044 0.000 0.210 114 L C 2.511 179.446 176.870 0.108 0.000 1.076 114 L CA 1.414 56.299 54.840 0.074 0.000 0.749 114 L CB -0.486 41.612 42.059 0.064 0.000 0.893 114 L HN 0.401 nan 8.230 nan 0.000 0.432 115 I N -0.531 120.147 120.570 0.180 0.000 2.142 115 I HA -0.310 3.886 4.170 0.044 0.000 0.240 115 I C 2.669 178.920 176.117 0.223 0.000 1.078 115 I CA 1.393 62.823 61.300 0.217 0.000 1.343 115 I CB -0.354 37.812 38.000 0.277 0.000 1.046 115 I HN 0.343 nan 8.210 nan 0.000 0.405 116 E N 1.520 121.880 120.200 0.268 0.000 2.049 116 E HA -0.255 4.121 4.350 0.044 0.000 0.198 116 E C 2.300 179.051 176.600 0.252 0.000 1.007 116 E CA 1.816 58.424 56.400 0.347 0.000 0.809 116 E CB -0.078 29.771 29.700 0.248 0.000 0.749 116 E HN 0.470 nan 8.360 nan 0.000 0.450 117 I N 0.750 121.421 120.570 0.168 0.000 2.163 117 I HA -0.279 3.917 4.170 0.044 0.000 0.240 117 I C 2.539 178.723 176.117 0.110 0.000 1.081 117 I CA 0.865 62.247 61.300 0.136 0.000 1.353 117 I CB -0.263 37.796 38.000 0.097 0.000 1.054 117 I HN 0.163 nan 8.210 nan 0.000 0.407 118 L N 0.451 121.722 121.223 0.080 0.000 2.265 118 L HA -0.161 4.206 4.340 0.044 0.000 0.215 118 L C 2.611 179.512 176.870 0.053 0.000 1.117 118 L CA 1.679 56.546 54.840 0.046 0.000 0.782 118 L CB -0.909 41.155 42.059 0.008 0.000 0.914 118 L HN 0.476 nan 8.230 nan 0.000 0.441 119 T N -5.653 108.946 114.554 0.075 0.000 3.051 119 T HA -0.055 4.321 4.350 0.044 0.000 0.255 119 T C 1.716 176.472 174.700 0.094 0.000 1.085 119 T CA 0.878 63.018 62.100 0.066 0.000 1.109 119 T CB -0.271 68.586 68.868 -0.017 0.000 0.921 119 T HN 0.369 nan 8.240 nan 0.000 0.488 120 T N -1.207 113.414 114.554 0.111 0.000 3.037 120 T HA 0.343 4.720 4.350 0.044 0.000 0.251 120 T C 0.824 175.564 174.700 0.066 0.000 1.079 120 T CA -0.450 61.728 62.100 0.129 0.000 1.067 120 T CB -0.017 68.975 68.868 0.207 0.000 0.948 120 T HN 0.061 nan 8.240 nan 0.000 0.496 121 R N 3.495 124.018 120.500 0.040 0.000 2.441 121 R HA 0.481 4.847 4.340 0.044 0.000 0.284 121 R C 0.866 177.093 176.300 -0.122 0.000 1.070 121 R CA -0.344 55.742 56.100 -0.023 0.000 1.047 121 R CB 0.628 30.947 30.300 0.032 0.000 1.016 121 R HN 0.522 nan 8.270 nan 0.000 0.477 122 T N -1.309 113.124 114.554 -0.201 0.000 2.726 122 T HA 0.069 4.445 4.350 0.044 0.000 0.294 122 T C 1.211 175.786 174.700 -0.208 0.000 1.013 122 T CA -0.401 61.550 62.100 -0.249 0.000 0.996 122 T CB 0.711 69.418 68.868 -0.269 0.000 1.016 122 T HN 0.353 nan 8.240 nan 0.000 0.529 123 S N 0.343 115.925 115.700 -0.195 0.000 2.368 123 S HA -0.094 4.402 4.470 0.044 0.000 0.225 123 S C 2.288 176.809 174.600 -0.131 0.000 1.030 123 S CA 0.805 58.919 58.200 -0.142 0.000 0.999 123 S CB -0.348 62.777 63.200 -0.125 0.000 0.844 123 S HN 0.617 nan 8.310 nan 0.000 0.459 124 R N 1.142 121.544 120.500 -0.164 0.000 2.092 124 R HA -0.044 4.322 4.340 0.044 0.000 0.231 124 R C 2.388 178.568 176.300 -0.199 0.000 1.119 124 R CA 1.055 57.060 56.100 -0.159 0.000 0.970 124 R CB -0.462 29.737 30.300 -0.168 0.000 0.864 124 R HN 0.545 nan 8.270 nan 0.000 0.440 125 Q N 0.233 119.836 119.800 -0.329 0.000 2.084 125 Q HA -0.132 4.234 4.340 0.044 0.000 0.202 125 Q C 2.070 178.036 176.000 -0.056 0.000 0.978 125 Q CA 1.392 56.929 55.803 -0.443 0.000 0.844 125 Q CB -0.136 28.179 28.738 -0.704 0.000 0.898 125 Q HN 0.092 nan 8.270 nan 0.000 0.426 126 M N 0.735 120.306 119.600 -0.047 0.000 2.213 126 M HA -0.151 4.355 4.480 0.044 0.000 0.263 126 M C 1.424 177.750 176.300 0.042 0.000 1.062 126 M CA 1.543 56.855 55.300 0.021 0.000 1.105 126 M CB 0.083 32.672 32.600 -0.019 0.000 1.385 126 M HN -0.115 nan 8.290 nan 0.000 0.417 127 K N 0.005 120.414 120.400 0.016 0.000 2.057 127 K HA -0.103 4.244 4.320 0.044 0.000 0.206 127 K C 1.807 178.461 176.600 0.090 0.000 1.050 127 K CA 1.507 57.812 56.287 0.031 0.000 0.935 127 K CB -0.942 31.562 32.500 0.007 0.000 0.715 127 K HN 0.348 nan 8.250 nan 0.000 0.439 128 D N 0.717 121.198 120.400 0.135 0.000 2.097 128 D HA -0.059 4.607 4.640 0.044 0.000 0.195 128 D C 1.987 178.440 176.300 0.255 0.000 0.989 128 D CA 0.783 54.924 54.000 0.235 0.000 0.827 128 D CB -0.124 40.937 40.800 0.434 0.000 0.966 128 D HN 0.093 nan 8.370 nan 0.000 0.456 129 I N 0.256 120.998 120.570 0.287 0.000 2.179 129 I HA -0.268 3.928 4.170 0.044 0.000 0.242 129 I C 2.305 178.553 176.117 0.217 0.000 1.088 129 I CA 0.857 62.312 61.300 0.258 0.000 1.357 129 I CB -0.180 37.971 38.000 0.251 0.000 1.051 129 I HN -0.072 nan 8.210 nan 0.000 0.409 130 S N 0.054 115.845 115.700 0.153 0.000 2.370 130 S HA -0.269 4.227 4.470 0.044 0.000 0.226 130 S C 1.969 176.687 174.600 0.198 0.000 1.033 130 S CA 1.397 59.675 58.200 0.130 0.000 1.011 130 S CB -0.323 62.906 63.200 0.049 0.000 0.852 130 S HN 0.434 nan 8.310 nan 0.000 0.457 131 Q N 0.845 120.746 119.800 0.169 0.000 2.050 131 Q HA 0.011 4.377 4.340 0.044 0.000 0.202 131 Q C 2.465 178.585 176.000 0.200 0.000 0.980 131 Q CA 1.528 57.438 55.803 0.180 0.000 0.840 131 Q CB -0.421 28.398 28.738 0.134 0.000 0.898 131 Q HN 0.592 nan 8.270 nan 0.000 0.424 132 A N -0.434 122.490 122.820 0.173 0.000 1.930 132 A HA -0.215 4.131 4.320 0.044 0.000 0.217 132 A C 1.874 179.520 177.584 0.103 0.000 1.175 132 A CA 1.283 53.385 52.037 0.109 0.000 0.627 132 A CB -0.874 18.177 19.000 0.085 0.000 0.815 132 A HN 0.517 nan 8.150 nan 0.000 0.443 133 Y N -1.399 118.960 120.300 0.099 0.000 2.128 133 Y HA -0.285 4.290 4.550 0.042 0.000 0.284 133 Y C 2.280 178.285 175.900 0.175 0.000 1.154 133 Y CA 2.279 60.479 58.100 0.168 0.000 1.149 133 Y CB -0.550 38.046 38.460 0.227 0.000 0.976 133 Y HN 0.437 nan 8.280 nan 0.000 0.505 134 Y N 0.496 120.961 120.300 0.275 0.000 2.181 134 Y HA -0.231 4.345 4.550 0.043 0.000 0.288 134 Y C 2.460 178.391 175.900 0.052 0.000 1.146 134 Y CA 2.186 60.391 58.100 0.175 0.000 1.164 134 Y CB -0.793 37.749 38.460 0.136 0.000 0.982 134 Y HN 0.114 nan 8.280 nan 0.000 0.515 135 T N -0.703 113.845 114.554 -0.009 0.000 2.737 135 T HA -0.149 4.227 4.350 0.044 0.000 0.265 135 T C 2.075 176.636 174.700 -0.232 0.000 1.038 135 T CA 1.818 63.839 62.100 -0.132 0.000 1.144 135 T CB -0.726 68.118 68.868 -0.041 0.000 0.866 135 T HN 0.168 nan 8.240 nan 0.000 0.434 136 V N -0.114 119.611 119.914 -0.315 0.000 2.488 136 V HA -0.060 4.086 4.120 0.044 0.000 0.246 136 V C 1.830 177.548 176.094 -0.626 0.000 1.046 136 V CA 1.385 63.371 62.300 -0.524 0.000 1.053 136 V CB -0.579 30.778 31.823 -0.776 0.000 0.679 136 V HN 0.500 nan 8.190 nan 0.000 0.458 137 Y N -0.646 119.500 120.300 -0.257 0.000 2.458 137 Y HA 0.320 4.895 4.550 0.042 0.000 0.254 137 Y C 1.357 177.148 175.900 -0.181 0.000 1.120 137 Y CA -0.817 57.132 58.100 -0.252 0.000 1.282 137 Y CB -0.235 37.973 38.460 -0.420 0.000 1.109 137 Y HN 0.155 nan 8.280 nan 0.000 0.526 138 K N 0.939 121.251 120.400 -0.147 0.000 3.129 138 K HA -0.218 4.128 4.320 0.044 0.000 0.273 138 K C -0.845 175.719 176.600 -0.059 0.000 1.123 138 K CA 0.908 57.032 56.287 -0.272 0.000 0.800 138 K CB -1.364 31.027 32.500 -0.181 0.000 1.238 138 K HN 0.450 nan 8.250 nan 0.000 0.492 139 K N -1.240 119.259 120.400 0.164 0.000 2.523 139 K HA 0.450 4.796 4.320 0.044 0.000 0.257 139 K C -0.382 176.556 176.600 0.563 0.000 0.932 139 K CA -0.821 55.667 56.287 0.336 0.000 0.812 139 K CB 1.892 34.535 32.500 0.240 0.000 1.326 139 K HN 0.013 nan 8.250 nan 0.000 0.433 140 S N 1.355 117.315 115.700 0.435 0.000 2.603 140 S HA 0.067 4.563 4.470 0.044 0.000 0.268 140 S C 1.054 175.750 174.600 0.160 0.000 1.317 140 S CA -0.812 57.563 58.200 0.291 0.000 1.012 140 S CB 0.905 64.131 63.200 0.043 0.000 0.926 140 S HN 0.694 nan 8.310 nan 0.000 0.539 141 L N 2.853 124.036 121.223 -0.066 0.000 2.046 141 L HA 0.147 4.514 4.340 0.044 0.000 0.208 141 L C 2.330 179.048 176.870 -0.253 0.000 1.077 141 L CA 2.429 56.957 54.840 -0.520 0.000 0.747 141 L CB -1.540 40.182 42.059 -0.561 0.000 0.896 141 L HN 0.970 nan 8.230 nan 0.000 0.432 142 G N -0.979 107.740 108.800 -0.135 0.000 2.476 142 G HA2 -0.325 3.661 3.960 0.044 0.000 0.218 142 G HA3 -0.325 3.661 3.960 0.044 0.000 0.218 142 G C 1.260 176.123 174.900 -0.062 0.000 1.164 142 G CA 1.003 46.046 45.100 -0.095 0.000 0.768 142 G HN 0.435 nan 8.290 nan 0.000 0.560 143 D N 0.588 120.975 120.400 -0.021 0.000 2.117 143 D HA -0.051 4.615 4.640 0.044 0.000 0.197 143 D C 2.117 178.423 176.300 0.010 0.000 0.987 143 D CA 0.941 54.947 54.000 0.010 0.000 0.829 143 D CB -0.194 40.639 40.800 0.054 0.000 0.961 143 D HN 0.151 nan 8.370 nan 0.000 0.460 144 D N -0.144 120.265 120.400 0.016 0.000 2.149 144 D HA -0.031 4.635 4.640 0.044 0.000 0.201 144 D C 2.285 178.566 176.300 -0.033 0.000 0.972 144 D CA 0.265 54.276 54.000 0.019 0.000 0.835 144 D CB -0.130 40.722 40.800 0.086 0.000 0.966 144 D HN 0.247 nan 8.370 nan 0.000 0.476 145 I N 0.429 120.948 120.570 -0.085 0.000 2.208 145 I HA -0.267 3.929 4.170 0.044 0.000 0.245 145 I C 2.491 178.568 176.117 -0.068 0.000 1.097 145 I CA 0.811 62.052 61.300 -0.098 0.000 1.363 145 I CB -0.178 37.736 38.000 -0.143 0.000 1.051 145 I HN -0.063 nan 8.210 nan 0.000 0.413 146 S N 0.246 115.914 115.700 -0.054 0.000 2.383 146 S HA -0.172 4.325 4.470 0.044 0.000 0.229 146 S C 2.051 176.643 174.600 -0.013 0.000 1.030 146 S CA 1.998 60.178 58.200 -0.034 0.000 1.002 146 S CB -0.125 63.058 63.200 -0.028 0.000 0.829 146 S HN 0.439 nan 8.310 nan 0.000 0.467 147 S N 0.757 116.453 115.700 -0.007 0.000 2.561 147 S HA 0.133 4.629 4.470 0.044 0.000 0.225 147 S C 1.095 175.699 174.600 0.007 0.000 0.977 147 S CA 0.318 58.520 58.200 0.003 0.000 0.926 147 S CB -0.027 63.178 63.200 0.007 0.000 0.769 147 S HN 0.492 nan 8.310 nan 0.000 0.533 148 E N 1.045 121.248 120.200 0.005 0.000 2.562 148 E HA 0.137 4.513 4.350 0.044 0.000 0.214 148 E C 0.615 177.244 176.600 0.048 0.000 0.979 148 E CA 0.276 56.687 56.400 0.018 0.000 1.002 148 E CB 0.780 30.484 29.700 0.006 0.000 1.048 148 E HN 0.605 nan 8.360 nan 0.000 0.488 149 T N -1.306 113.278 114.554 0.049 0.000 2.864 149 T HA 0.721 5.098 4.350 0.044 0.000 0.289 149 T C 0.028 174.781 174.700 0.088 0.000 1.082 149 T CA -0.705 61.462 62.100 0.111 0.000 1.009 149 T CB 2.255 71.178 68.868 0.091 0.000 1.234 149 T HN -0.029 nan 8.240 nan 0.000 0.526 150 S N -1.084 114.698 115.700 0.137 0.000 2.671 150 S HA 0.867 5.363 4.470 0.044 0.000 0.277 150 S C 0.813 175.467 174.600 0.090 0.000 1.165 150 S CA -0.230 58.020 58.200 0.083 0.000 0.822 150 S CB 0.874 64.114 63.200 0.066 0.000 1.150 150 S HN 2.351 nan 8.310 nan 0.000 0.479 151 G N 1.455 110.273 108.800 0.030 0.000 2.602 151 G HA2 -0.311 3.675 3.960 0.044 0.000 0.306 151 G HA3 -0.311 3.675 3.960 0.044 0.000 0.306 151 G C 0.217 175.076 174.900 -0.068 0.000 1.301 151 G CA 0.909 45.999 45.100 -0.016 0.000 0.974 151 G HN 0.833 nan 8.290 nan 0.000 0.547 152 D N -0.446 119.839 120.400 -0.191 0.000 2.178 152 D HA -0.031 4.635 4.640 0.044 0.000 0.202 152 D C 2.097 178.262 176.300 -0.224 0.000 0.974 152 D CA 1.531 55.246 54.000 -0.476 0.000 0.841 152 D CB -0.155 39.911 40.800 -1.224 0.000 0.953 152 D HN 0.267 nan 8.370 nan 0.000 0.478 153 F N 2.356 122.262 119.950 -0.075 0.000 2.102 153 F HA -0.133 4.420 4.527 0.042 0.000 0.298 153 F C 2.403 178.258 175.800 0.093 0.000 1.105 153 F CA 1.289 59.393 58.000 0.174 0.000 1.239 153 F CB -0.242 38.877 39.000 0.199 0.000 0.991 153 F HN -0.222 nan 8.300 nan 0.000 0.474 154 R N 0.735 121.229 120.500 -0.009 0.000 2.083 154 R HA -0.195 4.171 4.340 0.044 0.000 0.237 154 R C 2.217 178.453 176.300 -0.107 0.000 1.137 154 R CA 2.078 58.112 56.100 -0.111 0.000 0.951 154 R CB -0.322 29.961 30.300 -0.028 0.000 0.851 154 R HN 0.275 nan 8.270 nan 0.000 0.434 155 K N -0.145 120.215 120.400 -0.066 0.000 2.097 155 K HA -0.087 4.259 4.320 0.044 0.000 0.206 155 K C 2.105 178.695 176.600 -0.017 0.000 1.049 155 K CA 1.393 57.651 56.287 -0.048 0.000 0.933 155 K CB -0.112 32.354 32.500 -0.057 0.000 0.717 155 K HN 0.274 nan 8.250 nan 0.000 0.442 156 A N 1.213 124.050 122.820 0.029 0.000 1.968 156 A HA -0.033 4.313 4.320 0.044 0.000 0.217 156 A C 2.083 179.661 177.584 -0.010 0.000 1.169 156 A CA 0.898 52.996 52.037 0.102 0.000 0.638 156 A CB -0.396 18.804 19.000 0.334 0.000 0.812 156 A HN 0.115 nan 8.150 nan 0.000 0.446 157 L N -0.603 120.535 121.223 -0.142 0.000 2.072 157 L HA -0.104 4.262 4.340 0.044 0.000 0.205 157 L C 2.439 179.233 176.870 -0.128 0.000 1.079 157 L CA 0.842 55.560 54.840 -0.203 0.000 0.752 157 L CB -0.508 41.315 42.059 -0.393 0.000 0.906 157 L HN 0.348 nan 8.230 nan 0.000 0.436 158 L N -0.792 120.363 121.223 -0.112 0.000 2.131 158 L HA -0.183 4.183 4.340 0.044 0.000 0.210 158 L C 2.583 179.420 176.870 -0.054 0.000 1.092 158 L CA 1.266 56.057 54.840 -0.082 0.000 0.759 158 L CB -0.927 41.091 42.059 -0.069 0.000 0.903 158 L HN 0.286 nan 8.230 nan 0.000 0.435 159 T N 0.334 114.868 114.554 -0.033 0.000 2.708 159 T HA -0.135 4.241 4.350 0.044 0.000 0.266 159 T C 1.995 176.685 174.700 -0.017 0.000 1.037 159 T CA 1.182 63.274 62.100 -0.012 0.000 1.146 159 T CB -0.207 68.671 68.868 0.017 0.000 0.865 159 T HN 0.191 nan 8.240 nan 0.000 0.435 160 L N 0.822 122.034 121.223 -0.019 0.000 2.056 160 L HA -0.023 4.343 4.340 0.044 0.000 0.207 160 L C 2.986 179.835 176.870 -0.036 0.000 1.078 160 L CA 1.081 55.910 54.840 -0.019 0.000 0.749 160 L CB -0.637 41.415 42.059 -0.012 0.000 0.901 160 L HN 0.229 nan 8.230 nan 0.000 0.433 161 A N -0.760 122.028 122.820 -0.054 0.000 2.125 161 A HA -0.207 4.139 4.320 0.044 0.000 0.219 161 A C 1.781 179.335 177.584 -0.051 0.000 1.156 161 A CA 1.606 53.605 52.037 -0.063 0.000 0.671 161 A CB -0.395 18.547 19.000 -0.096 0.000 0.794 161 A HN 0.342 nan 8.150 nan 0.000 0.459 162 D N -0.738 119.635 120.400 -0.044 0.000 2.347 162 D HA 0.132 4.798 4.640 0.044 0.000 0.213 162 D C 1.386 177.665 176.300 -0.035 0.000 0.985 162 D CA 1.084 55.061 54.000 -0.039 0.000 0.879 162 D CB -0.178 40.601 40.800 -0.035 0.000 0.919 162 D HN 0.535 nan 8.370 nan 0.000 0.526 163 G N 1.762 110.539 108.800 -0.038 0.000 2.323 163 G HA2 -0.362 3.624 3.960 0.044 0.000 0.292 163 G HA3 -0.362 3.624 3.960 0.044 0.000 0.292 163 G C 0.779 175.650 174.900 -0.048 0.000 1.040 163 G CA 0.159 45.231 45.100 -0.047 0.000 0.942 163 G HN 0.328 nan 8.290 nan 0.000 0.506 164 R N -0.817 119.660 120.500 -0.040 0.000 2.468 164 R HA 0.170 4.536 4.340 0.044 0.000 0.280 164 R C 1.469 177.746 176.300 -0.038 0.000 0.963 164 R CA -0.382 55.697 56.100 -0.036 0.000 1.083 164 R CB 0.390 30.674 30.300 -0.026 0.000 1.200 164 R HN 0.457 nan 8.270 nan 0.000 0.541 165 R N 1.991 122.462 120.500 -0.049 0.000 2.538 165 R HA -0.078 4.288 4.340 0.044 0.000 0.282 165 R C -0.523 175.739 176.300 -0.063 0.000 1.009 165 R CA -0.027 56.042 56.100 -0.052 0.000 1.063 165 R CB 0.276 30.528 30.300 -0.080 0.000 0.945 165 R HN -0.069 nan 8.270 nan 0.000 0.414 166 D N 3.441 123.814 120.400 -0.046 0.000 2.581 166 D HA -0.118 4.548 4.640 0.044 0.000 0.238 166 D C 0.163 176.423 176.300 -0.066 0.000 1.145 166 D CA 0.914 54.886 54.000 -0.045 0.000 0.866 166 D CB 0.742 41.523 40.800 -0.030 0.000 1.151 166 D HN 0.574 nan 8.370 nan 0.000 0.500 167 E N 1.442 121.603 120.200 -0.065 0.000 2.474 167 E HA -0.003 4.373 4.350 0.044 0.000 0.194 167 E C 0.602 177.166 176.600 -0.059 0.000 1.041 167 E CA -0.148 56.206 56.400 -0.077 0.000 0.874 167 E CB 0.140 29.795 29.700 -0.075 0.000 0.914 167 E HN 0.572 nan 8.360 nan 0.000 0.498 168 S N 0.177 115.851 115.700 -0.043 0.000 2.559 168 S HA -0.007 4.489 4.470 0.044 0.000 0.282 168 S C 0.833 175.415 174.600 -0.029 0.000 1.336 168 S CA -0.072 58.110 58.200 -0.031 0.000 1.037 168 S CB 0.662 63.848 63.200 -0.023 0.000 0.853 168 S HN 0.222 nan 8.310 nan 0.000 0.523 169 L N 0.635 121.846 121.223 -0.021 0.000 2.640 169 L HA 0.320 4.686 4.340 0.044 0.000 0.230 169 L C 1.323 178.188 176.870 -0.009 0.000 1.123 169 L CA -0.058 54.773 54.840 -0.015 0.000 0.900 169 L CB -0.120 41.933 42.059 -0.011 0.000 1.146 169 L HN 0.664 nan 8.230 nan 0.000 0.484 170 K N 1.705 122.100 120.400 -0.010 0.000 2.185 170 K HA 0.372 4.718 4.320 0.044 0.000 0.271 170 K C -0.690 175.905 176.600 -0.008 0.000 1.013 170 K CA -0.236 56.047 56.287 -0.007 0.000 0.943 170 K CB 1.715 34.212 32.500 -0.005 0.000 0.998 170 K HN -0.092 nan 8.250 nan 0.000 0.468 171 V N 0.448 120.358 119.914 -0.006 0.000 2.487 171 V HA 0.378 4.524 4.120 0.044 0.000 0.298 171 V C -0.860 175.233 176.094 -0.002 0.000 1.028 171 V CA -0.941 61.354 62.300 -0.010 0.000 0.860 171 V CB 1.627 33.443 31.823 -0.012 0.000 0.991 171 V HN 0.706 nan 8.190 nan 0.000 0.427 172 D N 3.319 123.719 120.400 -0.001 0.000 2.441 172 D HA 0.280 4.946 4.640 0.044 0.000 0.231 172 D C 0.837 177.149 176.300 0.020 0.000 1.073 172 D CA -0.192 53.819 54.000 0.019 0.000 0.850 172 D CB 1.946 42.763 40.800 0.028 0.000 1.062 172 D HN 0.776 nan 8.370 nan 0.000 0.524 173 E N 2.277 122.497 120.200 0.033 0.000 2.070 173 E HA -0.294 4.082 4.350 0.044 0.000 0.197 173 E C 1.050 177.679 176.600 0.047 0.000 1.004 173 E CA 1.098 57.517 56.400 0.031 0.000 0.805 173 E CB 0.073 29.795 29.700 0.036 0.000 0.744 173 E HN 0.631 nan 8.360 nan 0.000 0.451 174 H N 0.309 119.372 119.070 -0.011 0.000 2.319 174 H HA -0.146 4.437 4.556 0.044 0.000 0.299 174 H C 2.014 177.336 175.328 -0.009 0.000 1.092 174 H CA 1.757 57.800 56.048 -0.010 0.000 1.302 174 H CB -0.286 29.471 29.762 -0.009 0.000 1.373 174 H HN 0.131 nan 8.280 nan 0.000 0.497 175 L N 0.241 121.400 121.223 -0.107 0.000 2.093 175 L HA 0.019 4.385 4.340 0.044 0.000 0.208 175 L C 2.433 179.227 176.870 -0.127 0.000 1.085 175 L CA 1.794 56.548 54.840 -0.144 0.000 0.755 175 L CB -1.150 40.882 42.059 -0.045 0.000 0.904 175 L HN 0.403 nan 8.230 nan 0.000 0.435 176 A N -0.573 122.197 122.820 -0.084 0.000 1.902 176 A HA -0.233 4.113 4.320 0.044 0.000 0.217 176 A C 2.341 179.890 177.584 -0.058 0.000 1.181 176 A CA 1.979 53.976 52.037 -0.066 0.000 0.623 176 A CB -0.464 18.506 19.000 -0.049 0.000 0.818 176 A HN 0.496 nan 8.150 nan 0.000 0.443 177 K N -0.772 119.581 120.400 -0.079 0.000 2.057 177 K HA -0.162 4.184 4.320 0.044 0.000 0.206 177 K C 2.434 178.979 176.600 -0.093 0.000 1.050 177 K CA 1.338 57.584 56.287 -0.070 0.000 0.935 177 K CB -0.180 32.280 32.500 -0.066 0.000 0.715 177 K HN 0.644 nan 8.250 nan 0.000 0.439 178 Q N 1.192 120.886 119.800 -0.176 0.000 2.084 178 Q HA -0.214 4.152 4.340 0.044 0.000 0.202 178 Q C 1.104 177.060 176.000 -0.074 0.000 0.978 178 Q CA 1.788 57.498 55.803 -0.155 0.000 0.844 178 Q CB 0.044 28.633 28.738 -0.248 0.000 0.898 178 Q HN 0.222 nan 8.270 nan 0.000 0.426 179 D N 0.110 120.470 120.400 -0.066 0.000 2.178 179 D HA -0.059 4.608 4.640 0.044 0.000 0.202 179 D C 1.697 178.006 176.300 0.015 0.000 0.974 179 D CA 1.199 55.178 54.000 -0.036 0.000 0.841 179 D CB -0.161 40.611 40.800 -0.047 0.000 0.953 179 D HN 0.383 nan 8.370 nan 0.000 0.478 180 A N 0.738 123.591 122.820 0.054 0.000 1.902 180 A HA -0.195 4.151 4.320 0.044 0.000 0.217 180 A C 2.105 179.803 177.584 0.189 0.000 1.181 180 A CA 1.185 53.332 52.037 0.183 0.000 0.623 180 A CB -0.370 18.727 19.000 0.161 0.000 0.818 180 A HN 0.077 nan 8.150 nan 0.000 0.443 181 Q N -0.315 119.531 119.800 0.077 0.000 2.084 181 Q HA -0.097 4.269 4.340 0.044 0.000 0.202 181 Q C 2.137 178.207 176.000 0.117 0.000 0.978 181 Q CA 1.419 57.270 55.803 0.080 0.000 0.844 181 Q CB -0.383 28.367 28.738 0.021 0.000 0.898 181 Q HN 0.786 nan 8.270 nan 0.000 0.426 182 I N 0.455 121.058 120.570 0.055 0.000 2.286 182 I HA -0.271 3.925 4.170 0.044 0.000 0.248 182 I C 2.275 178.391 176.117 -0.001 0.000 1.115 182 I CA 0.754 62.067 61.300 0.022 0.000 1.392 182 I CB -0.259 37.730 38.000 -0.019 0.000 1.065 182 I HN 0.132 nan 8.210 nan 0.000 0.418 183 L N -0.618 120.594 121.223 -0.018 0.000 2.046 183 L HA -0.259 4.107 4.340 0.044 0.000 0.208 183 L C 2.702 179.643 176.870 0.118 0.000 1.077 183 L CA 1.525 56.247 54.840 -0.198 0.000 0.747 183 L CB -0.717 41.177 42.059 -0.274 0.000 0.896 183 L HN 0.243 nan 8.230 nan 0.000 0.432 184 Y N 1.125 121.573 120.300 0.246 0.000 2.145 184 Y HA -0.274 4.301 4.550 0.043 0.000 0.286 184 Y C 2.558 178.538 175.900 0.133 0.000 1.145 184 Y CA 1.659 59.898 58.100 0.231 0.000 1.148 184 Y CB -0.083 38.407 38.460 0.050 0.000 0.981 184 Y HN 0.001 nan 8.280 nan 0.000 0.507 185 K N -0.535 119.924 120.400 0.099 0.000 2.148 185 K HA -0.051 4.295 4.320 0.044 0.000 0.204 185 K C 2.172 178.777 176.600 0.007 0.000 1.050 185 K CA 0.876 57.166 56.287 0.005 0.000 0.942 185 K CB -0.236 32.292 32.500 0.048 0.000 0.724 185 K HN 0.362 nan 8.250 nan 0.000 0.446 186 A N 0.691 123.545 122.820 0.057 0.000 2.119 186 A HA 0.052 4.398 4.320 0.044 0.000 0.216 186 A C 1.677 179.430 177.584 0.282 0.000 1.152 186 A CA 1.534 53.652 52.037 0.135 0.000 0.708 186 A CB -0.118 18.934 19.000 0.086 0.000 0.805 186 A HN 0.411 nan 8.150 nan 0.000 0.460 187 G N -1.544 107.423 108.800 0.279 0.000 2.477 187 G HA2 0.222 4.208 3.960 0.044 0.000 0.197 187 G HA3 0.222 4.208 3.960 0.044 0.000 0.197 187 G C 0.887 175.828 174.900 0.068 0.000 1.860 187 G CA 0.480 45.749 45.100 0.281 0.000 0.714 187 G HN 0.099 nan 8.290 nan 0.000 0.782 188 E N 1.035 121.238 120.200 0.004 0.000 2.108 188 E HA -0.204 4.172 4.350 0.044 0.000 0.203 188 E C 1.831 178.256 176.600 -0.291 0.000 1.022 188 E CA 1.104 57.416 56.400 -0.147 0.000 0.823 188 E CB -0.372 29.194 29.700 -0.223 0.000 0.744 188 E HN 0.478 nan 8.360 nan 0.000 0.456 189 N N 0.788 119.169 118.700 -0.532 0.000 2.521 189 N HA -0.075 4.691 4.740 0.044 0.000 0.188 189 N C 0.216 175.629 175.510 -0.161 0.000 1.146 189 N CA 0.034 52.859 53.050 -0.374 0.000 0.893 189 N CB 0.329 38.553 38.487 -0.438 0.000 0.975 189 N HN 0.188 nan 8.380 nan 0.000 0.451 190 R N -1.410 119.041 120.500 -0.082 0.000 2.888 190 R HA 0.343 4.709 4.340 0.044 0.000 0.264 190 R C -1.093 175.269 176.300 0.103 0.000 1.045 190 R CA -0.932 55.131 56.100 -0.062 0.000 0.962 190 R CB 0.340 30.612 30.300 -0.047 0.000 1.210 190 R HN -0.145 nan 8.270 nan 0.000 0.479 191 W N 0.975 122.268 121.300 -0.012 0.000 2.190 191 W HA 0.447 5.133 4.660 0.043 0.000 0.330 191 W C 0.987 177.504 176.519 -0.004 0.000 1.299 191 W CA 1.211 58.551 57.345 -0.009 0.000 1.215 191 W CB 0.149 29.605 29.460 -0.006 0.000 1.147 191 W HN 1.087 nan 8.180 nan 0.000 0.563 192 G N 1.866 110.790 108.800 0.205 0.000 2.645 192 G HA2 -0.080 3.906 3.960 0.044 0.000 0.239 192 G HA3 -0.080 3.906 3.960 0.044 0.000 0.239 192 G C -0.769 174.188 174.900 0.096 0.000 1.331 192 G CA -0.213 44.958 45.100 0.119 0.000 0.890 192 G HN 0.619 nan 8.290 nan 0.000 0.572 193 T N -0.149 114.453 114.554 0.080 0.000 2.956 193 T HA 0.486 4.862 4.350 0.044 0.000 0.312 193 T C -1.213 173.558 174.700 0.119 0.000 1.151 193 T CA -0.167 61.991 62.100 0.097 0.000 1.024 193 T CB 2.045 70.932 68.868 0.031 0.000 1.140 193 T HN 0.752 nan 8.240 nan 0.000 0.473 194 D N 1.716 122.227 120.400 0.185 0.000 2.563 194 D HA 0.214 4.880 4.640 0.044 0.000 0.222 194 D C 0.993 177.452 176.300 0.265 0.000 1.145 194 D CA -0.343 53.760 54.000 0.173 0.000 1.001 194 D CB 0.495 41.379 40.800 0.139 0.000 1.049 194 D HN 0.465 nan 8.370 nan 0.000 0.515 195 E N 0.675 120.989 120.200 0.191 0.000 2.130 195 E HA -0.194 4.182 4.350 0.044 0.000 0.196 195 E C 1.264 178.022 176.600 0.264 0.000 0.998 195 E CA 1.213 57.755 56.400 0.236 0.000 0.806 195 E CB 0.190 29.878 29.700 -0.020 0.000 0.738 195 E HN 0.438 nan 8.360 nan 0.000 0.459 196 D N 0.218 120.701 120.400 0.140 0.000 2.182 196 D HA -0.148 4.518 4.640 0.044 0.000 0.201 196 D C 1.697 178.087 176.300 0.151 0.000 0.986 196 D CA 0.874 54.942 54.000 0.114 0.000 0.847 196 D CB 0.009 40.844 40.800 0.059 0.000 0.942 196 D HN 0.019 nan 8.370 nan 0.000 0.467 197 K N 0.032 120.531 120.400 0.165 0.000 2.103 197 K HA -0.042 4.304 4.320 0.044 0.000 0.204 197 K C 2.138 178.796 176.600 0.097 0.000 1.052 197 K CA 0.319 56.666 56.287 0.099 0.000 0.945 197 K CB -0.622 31.909 32.500 0.052 0.000 0.722 197 K HN 0.197 nan 8.250 nan 0.000 0.443 198 F N 1.393 121.412 119.950 0.115 0.000 2.102 198 F HA -0.198 4.355 4.527 0.042 0.000 0.298 198 F C 2.566 178.443 175.800 0.129 0.000 1.105 198 F CA 1.485 59.551 58.000 0.110 0.000 1.239 198 F CB -0.744 38.334 39.000 0.129 0.000 0.991 198 F HN 0.020 nan 8.300 nan 0.000 0.474 199 T N -0.728 114.065 114.554 0.398 0.000 2.674 199 T HA -0.266 4.110 4.350 0.044 0.000 0.265 199 T C 1.881 176.682 174.700 0.168 0.000 1.039 199 T CA 1.702 63.983 62.100 0.303 0.000 1.150 199 T CB -0.411 68.639 68.868 0.305 0.000 0.864 199 T HN 0.361 nan 8.240 nan 0.000 0.427 200 E N 0.495 120.770 120.200 0.124 0.000 2.049 200 E HA -0.159 4.217 4.350 0.044 0.000 0.198 200 E C 2.148 178.779 176.600 0.051 0.000 1.007 200 E CA 1.393 57.835 56.400 0.070 0.000 0.809 200 E CB -0.294 29.435 29.700 0.048 0.000 0.749 200 E HN 0.516 nan 8.360 nan 0.000 0.450 201 I N 0.175 120.766 120.570 0.034 0.000 2.202 201 I HA -0.235 3.962 4.170 0.044 0.000 0.242 201 I C 2.283 178.426 176.117 0.042 0.000 1.091 201 I CA 0.533 61.840 61.300 0.011 0.000 1.368 201 I CB -0.136 37.841 38.000 -0.038 0.000 1.058 201 I HN 0.184 nan 8.210 nan 0.000 0.410 202 L N -0.161 121.111 121.223 0.081 0.000 2.201 202 L HA -0.183 4.183 4.340 0.044 0.000 0.212 202 L C 2.205 179.147 176.870 0.119 0.000 1.105 202 L CA 1.553 56.465 54.840 0.120 0.000 0.775 202 L CB -0.627 41.517 42.059 0.141 0.000 0.913 202 L HN 0.364 nan 8.230 nan 0.000 0.440 203 C N -2.071 117.291 119.300 0.103 0.000 2.735 203 C HA 0.184 4.670 4.460 0.044 0.000 0.271 203 C C 2.082 177.109 174.990 0.062 0.000 1.281 203 C CA -0.236 58.837 59.018 0.091 0.000 1.719 203 C CB -0.097 27.692 27.740 0.081 0.000 2.024 203 C HN 0.339 nan 8.230 nan 0.000 0.566 204 L N -0.137 121.114 121.223 0.047 0.000 2.642 204 L HA 0.272 4.638 4.340 0.044 0.000 0.233 204 L C 1.187 178.065 176.870 0.013 0.000 1.077 204 L CA 0.926 55.779 54.840 0.021 0.000 0.879 204 L CB -0.540 41.527 42.059 0.014 0.000 1.151 204 L HN 0.136 nan 8.230 nan 0.000 0.495 205 R N 0.413 120.926 120.500 0.021 0.000 2.560 205 R HA 0.326 4.692 4.340 0.044 0.000 0.270 205 R C 0.666 176.985 176.300 0.032 0.000 1.074 205 R CA -0.082 56.020 56.100 0.004 0.000 1.140 205 R CB 0.438 30.723 30.300 -0.026 0.000 1.073 205 R HN 0.226 nan 8.270 nan 0.000 0.527 206 S N 0.559 116.267 115.700 0.013 0.000 2.593 206 S HA 0.089 4.585 4.470 0.044 0.000 0.269 206 S C 1.216 175.908 174.600 0.155 0.000 1.334 206 S CA -0.498 57.720 58.200 0.030 0.000 1.015 206 S CB 0.310 63.504 63.200 -0.010 0.000 0.912 206 S HN 0.389 nan 8.310 nan 0.000 0.541 207 F N 2.047 121.946 119.950 -0.086 0.000 2.095 207 F HA 0.111 4.661 4.527 0.038 0.000 0.298 207 F C -0.569 175.156 175.800 -0.125 0.000 1.104 207 F CA 0.630 58.570 58.000 -0.100 0.000 1.232 207 F CB -2.612 36.349 39.000 -0.065 0.000 0.987 207 F HN 0.477 nan 8.300 nan 0.000 0.475 208 P HA -0.184 nan 4.420 nan 0.000 0.216 208 P C 1.678 178.946 177.300 -0.054 0.000 1.150 208 P CA 1.470 64.576 63.100 0.010 0.000 0.837 208 P CB -0.044 31.668 31.700 0.019 0.000 0.786 209 Q N -0.006 119.760 119.800 -0.055 0.000 2.050 209 Q HA -0.113 4.253 4.340 0.044 0.000 0.202 209 Q C 2.063 177.946 176.000 -0.195 0.000 0.980 209 Q CA 1.652 57.401 55.803 -0.090 0.000 0.840 209 Q CB -1.350 27.351 28.738 -0.062 0.000 0.898 209 Q HN 0.165 nan 8.270 nan 0.000 0.424 210 L N 0.036 121.091 121.223 -0.280 0.000 2.083 210 L HA -0.206 4.160 4.340 0.044 0.000 0.209 210 L C 2.354 178.662 176.870 -0.936 0.000 1.083 210 L CA 1.420 55.866 54.840 -0.656 0.000 0.752 210 L CB -0.342 41.320 42.059 -0.661 0.000 0.899 210 L HN 0.212 nan 8.230 nan 0.000 0.433 211 K N -0.282 119.815 120.400 -0.505 0.000 2.063 211 K HA -0.224 4.122 4.320 0.044 0.000 0.208 211 K C 2.012 178.490 176.600 -0.203 0.000 1.048 211 K CA 1.261 57.357 56.287 -0.317 0.000 0.928 211 K CB -0.230 32.192 32.500 -0.130 0.000 0.713 211 K HN 0.058 nan 8.250 nan 0.000 0.442 212 L N 0.919 122.042 121.223 -0.168 0.000 2.083 212 L HA -0.174 4.192 4.340 0.044 0.000 0.209 212 L C 2.053 178.882 176.870 -0.068 0.000 1.083 212 L CA 1.817 56.606 54.840 -0.085 0.000 0.752 212 L CB -0.567 41.451 42.059 -0.069 0.000 0.899 212 L HN 0.171 nan 8.230 nan 0.000 0.433 213 T N -0.730 113.732 114.554 -0.152 0.000 2.746 213 T HA -0.150 4.226 4.350 0.044 0.000 0.267 213 T C 1.641 176.422 174.700 0.134 0.000 1.039 213 T CA 1.440 63.498 62.100 -0.070 0.000 1.142 213 T CB -0.357 68.415 68.868 -0.159 0.000 0.866 213 T HN 0.131 nan 8.240 nan 0.000 0.444 214 F N 2.012 121.969 119.950 0.012 0.000 2.234 214 F HA 0.005 4.557 4.527 0.041 0.000 0.299 214 F C 2.180 178.026 175.800 0.077 0.000 1.087 214 F CA 0.016 58.039 58.000 0.038 0.000 1.340 214 F CB -1.101 37.889 39.000 -0.016 0.000 1.031 214 F HN 0.133 nan 8.300 nan 0.000 0.500 215 D N 0.140 120.660 120.400 0.200 0.000 2.097 215 D HA -0.120 4.546 4.640 0.044 0.000 0.197 215 D C 2.182 178.540 176.300 0.098 0.000 0.984 215 D CA 1.100 55.171 54.000 0.118 0.000 0.826 215 D CB -0.236 40.599 40.800 0.059 0.000 0.973 215 D HN 0.161 nan 8.370 nan 0.000 0.460 216 E N -0.047 120.206 120.200 0.089 0.000 2.106 216 E HA -0.170 4.206 4.350 0.044 0.000 0.192 216 E C 2.068 178.709 176.600 0.067 0.000 0.984 216 E CA 0.431 56.862 56.400 0.053 0.000 0.806 216 E CB -0.542 29.177 29.700 0.033 0.000 0.750 216 E HN 0.447 nan 8.360 nan 0.000 0.458 217 Y N 1.852 122.179 120.300 0.046 0.000 2.128 217 Y HA -0.247 4.330 4.550 0.044 0.000 0.284 217 Y C 2.654 178.565 175.900 0.020 0.000 1.154 217 Y CA 2.289 60.418 58.100 0.048 0.000 1.149 217 Y CB -0.105 38.421 38.460 0.111 0.000 0.976 217 Y HN -0.072 nan 8.280 nan 0.000 0.505 218 R N 0.373 120.942 120.500 0.115 0.000 2.105 218 R HA -0.202 4.165 4.340 0.044 0.000 0.239 218 R C 1.880 178.134 176.300 -0.076 0.000 1.135 218 R CA 2.149 58.264 56.100 0.026 0.000 0.967 218 R CB -0.464 29.882 30.300 0.076 0.000 0.861 218 R HN 0.559 nan 8.270 nan 0.000 0.442 219 N N -0.414 118.241 118.700 -0.074 0.000 2.244 219 N HA -0.097 4.669 4.740 0.044 0.000 0.183 219 N C 1.679 177.089 175.510 -0.167 0.000 1.016 219 N CA 1.231 54.225 53.050 -0.094 0.000 0.866 219 N CB 0.014 38.463 38.487 -0.064 0.000 0.980 219 N HN 0.237 nan 8.380 nan 0.000 0.430 220 I N 0.075 120.489 120.570 -0.259 0.000 2.339 220 I HA -0.153 4.043 4.170 0.044 0.000 0.245 220 I C 2.347 178.139 176.117 -0.541 0.000 1.096 220 I CA 0.848 61.910 61.300 -0.396 0.000 1.408 220 I CB -0.092 37.629 38.000 -0.464 0.000 1.092 220 I HN 0.161 nan 8.210 nan 0.000 0.423 221 S N -0.768 114.588 115.700 -0.573 0.000 2.503 221 S HA -0.046 4.450 4.470 0.044 0.000 0.217 221 S C 1.095 175.590 174.600 -0.176 0.000 0.999 221 S CA -0.039 57.903 58.200 -0.430 0.000 0.914 221 S CB 0.269 63.145 63.200 -0.539 0.000 0.782 221 S HN 0.420 nan 8.310 nan 0.000 0.520 222 Q N 0.121 119.835 119.800 -0.144 0.000 2.465 222 Q HA -0.169 4.197 4.340 0.044 0.000 0.248 222 Q C -0.292 175.698 176.000 -0.016 0.000 0.819 222 Q CA 1.968 57.734 55.803 -0.062 0.000 1.219 222 Q CB -2.217 26.493 28.738 -0.046 0.000 1.472 222 Q HN 1.023 nan 8.270 nan 0.000 0.630 223 K N -1.681 118.716 120.400 -0.004 0.000 2.555 223 K HA 0.639 4.985 4.320 0.044 0.000 0.279 223 K C -1.210 175.467 176.600 0.127 0.000 0.986 223 K CA -0.923 55.400 56.287 0.059 0.000 0.880 223 K CB 1.528 34.079 32.500 0.085 0.000 1.474 223 K HN -0.138 nan 8.250 nan 0.000 0.433 224 D N 0.493 120.964 120.400 0.118 0.000 2.339 224 D HA 0.087 4.753 4.640 0.044 0.000 0.245 224 D C 0.957 177.345 176.300 0.146 0.000 1.115 224 D CA -0.492 53.581 54.000 0.121 0.000 0.917 224 D CB 0.949 41.767 40.800 0.031 0.000 1.192 224 D HN 0.577 nan 8.370 nan 0.000 0.428 225 I N 3.397 123.979 120.570 0.020 0.000 2.315 225 I HA -0.219 3.977 4.170 0.044 0.000 0.251 225 I C 1.636 177.624 176.117 -0.215 0.000 1.125 225 I CA 1.356 62.477 61.300 -0.298 0.000 1.392 225 I CB -0.013 37.554 38.000 -0.721 0.000 1.065 225 I HN 0.444 nan 8.210 nan 0.000 0.424 226 V N 0.758 120.558 119.914 -0.189 0.000 2.332 226 V HA -0.305 3.841 4.120 0.044 0.000 0.248 226 V C 2.216 178.269 176.094 -0.068 0.000 1.055 226 V CA 2.262 64.477 62.300 -0.141 0.000 1.038 226 V CB -0.900 30.854 31.823 -0.114 0.000 0.651 226 V HN 0.419 nan 8.190 nan 0.000 0.450 227 D N -0.206 120.185 120.400 -0.015 0.000 2.144 227 D HA -0.106 4.561 4.640 0.044 0.000 0.199 227 D C 2.437 178.757 176.300 0.033 0.000 0.984 227 D CA 1.557 55.566 54.000 0.016 0.000 0.834 227 D CB -0.113 40.714 40.800 0.045 0.000 0.955 227 D HN 0.392 nan 8.370 nan 0.000 0.465 228 S N 0.259 116.005 115.700 0.077 0.000 2.371 228 S HA -0.032 4.465 4.470 0.044 0.000 0.224 228 S C 2.195 176.788 174.600 -0.011 0.000 1.029 228 S CA 0.307 58.573 58.200 0.110 0.000 0.978 228 S CB 0.005 63.371 63.200 0.278 0.000 0.833 228 S HN 0.245 nan 8.310 nan 0.000 0.466 229 I N 1.104 121.628 120.570 -0.076 0.000 2.226 229 I HA -0.199 3.998 4.170 0.044 0.000 0.245 229 I C 2.357 178.377 176.117 -0.162 0.000 1.100 229 I CA 1.192 62.375 61.300 -0.195 0.000 1.374 229 I CB -0.133 37.746 38.000 -0.201 0.000 1.057 229 I HN 0.141 nan 8.210 nan 0.000 0.413 230 K N 0.573 120.914 120.400 -0.099 0.000 2.155 230 K HA -0.043 4.303 4.320 0.044 0.000 0.203 230 K C 1.915 178.479 176.600 -0.059 0.000 1.052 230 K CA 1.223 57.465 56.287 -0.075 0.000 0.948 230 K CB -0.346 32.124 32.500 -0.049 0.000 0.728 230 K HN 0.372 nan 8.250 nan 0.000 0.448 231 G N -0.286 108.489 108.800 -0.041 0.000 2.683 231 G HA2 -0.098 3.888 3.960 0.044 0.000 0.213 231 G HA3 -0.098 3.888 3.960 0.044 0.000 0.213 231 G C 1.141 176.018 174.900 -0.039 0.000 1.142 231 G CA 0.083 45.167 45.100 -0.026 0.000 0.793 231 G HN 0.112 nan 8.290 nan 0.000 0.534 232 E N -0.280 119.874 120.200 -0.077 0.000 2.201 232 E HA 0.203 4.579 4.350 0.044 0.000 0.193 232 E C 0.902 177.433 176.600 -0.116 0.000 0.957 232 E CA 0.228 56.565 56.400 -0.104 0.000 0.858 232 E CB 0.314 29.899 29.700 -0.192 0.000 0.816 232 E HN 0.334 nan 8.360 nan 0.000 0.475 233 L N -0.202 120.934 121.223 -0.145 0.000 2.299 233 L HA 0.450 4.816 4.340 0.044 0.000 0.268 233 L C 0.375 177.209 176.870 -0.060 0.000 1.012 233 L CA -0.730 54.060 54.840 -0.083 0.000 0.816 233 L CB 1.613 43.596 42.059 -0.126 0.000 1.355 233 L HN -0.087 nan 8.230 nan 0.000 0.457 234 S N -1.612 114.076 115.700 -0.019 0.000 2.672 234 S HA 0.853 5.349 4.470 0.044 0.000 0.271 234 S C -0.205 174.359 174.600 -0.059 0.000 1.171 234 S CA -0.248 57.922 58.200 -0.051 0.000 0.817 234 S CB 1.054 64.222 63.200 -0.053 0.000 1.150 234 S HN 1.528 nan 8.310 nan 0.000 0.478 235 G N 0.900 109.616 108.800 -0.140 0.000 2.601 235 G HA2 -0.217 3.769 3.960 0.044 0.000 0.252 235 G HA3 -0.217 3.769 3.960 0.044 0.000 0.252 235 G C 0.366 175.082 174.900 -0.306 0.000 1.294 235 G CA 0.536 45.467 45.100 -0.283 0.000 0.912 235 G HN 1.092 nan 8.290 nan 0.000 0.574 236 H N -0.749 118.160 119.070 -0.268 0.000 2.457 236 H HA -0.009 4.573 4.556 0.044 0.000 0.294 236 H C 2.348 177.516 175.328 -0.268 0.000 1.064 236 H CA 1.851 57.570 56.048 -0.548 0.000 1.330 236 H CB -0.244 28.668 29.762 -1.416 0.000 1.395 236 H HN 0.420 nan 8.280 nan 0.000 0.541 237 F N 2.176 122.095 119.950 -0.050 0.000 2.102 237 F HA -0.168 4.386 4.527 0.044 0.000 0.298 237 F C 2.571 178.409 175.800 0.064 0.000 1.105 237 F CA 1.741 59.833 58.000 0.153 0.000 1.239 237 F CB -0.214 38.853 39.000 0.112 0.000 0.991 237 F HN 0.140 nan 8.300 nan 0.000 0.474 238 E N -0.084 120.036 120.200 -0.134 0.000 2.051 238 E HA -0.247 4.129 4.350 0.044 0.000 0.192 238 E C 1.828 178.336 176.600 -0.153 0.000 0.991 238 E CA 1.734 58.000 56.400 -0.224 0.000 0.799 238 E CB -0.283 29.337 29.700 -0.134 0.000 0.748 238 E HN 0.380 nan 8.360 nan 0.000 0.449 239 D N 0.762 121.124 120.400 -0.063 0.000 2.123 239 D HA -0.180 4.487 4.640 0.044 0.000 0.196 239 D C 2.058 178.384 176.300 0.043 0.000 0.992 239 D CA 0.777 54.782 54.000 0.010 0.000 0.833 239 D CB -0.405 40.431 40.800 0.059 0.000 0.954 239 D HN 0.208 nan 8.370 nan 0.000 0.455 240 L N 0.894 122.170 121.223 0.087 0.000 1.989 240 L HA -0.150 4.216 4.340 0.044 0.000 0.211 240 L C 2.231 179.086 176.870 -0.024 0.000 1.071 240 L CA 1.548 56.465 54.840 0.130 0.000 0.749 240 L CB -0.779 41.470 42.059 0.316 0.000 0.890 240 L HN 0.024 nan 8.230 nan 0.000 0.431 241 L N -1.252 119.868 121.223 -0.172 0.000 2.083 241 L HA -0.242 4.124 4.340 0.044 0.000 0.209 241 L C 2.571 179.351 176.870 -0.150 0.000 1.083 241 L CA 1.296 56.016 54.840 -0.199 0.000 0.752 241 L CB -0.611 41.235 42.059 -0.354 0.000 0.899 241 L HN 0.342 nan 8.230 nan 0.000 0.433 242 L N -0.415 120.728 121.223 -0.132 0.000 2.093 242 L HA -0.160 4.207 4.340 0.044 0.000 0.208 242 L C 2.898 179.712 176.870 -0.093 0.000 1.085 242 L CA 1.009 55.786 54.840 -0.105 0.000 0.755 242 L CB -0.699 41.325 42.059 -0.059 0.000 0.904 242 L HN 0.222 nan 8.230 nan 0.000 0.435 243 A N 0.444 123.217 122.820 -0.078 0.000 1.902 243 A HA -0.186 4.160 4.320 0.044 0.000 0.217 243 A C 2.225 179.589 177.584 -0.367 0.000 1.181 243 A CA 1.531 53.422 52.037 -0.243 0.000 0.623 243 A CB -0.640 18.275 19.000 -0.141 0.000 0.818 243 A HN 0.335 nan 8.150 nan 0.000 0.443 244 I N -0.490 119.964 120.570 -0.194 0.000 2.127 244 I HA -0.237 3.959 4.170 0.044 0.000 0.241 244 I C 2.381 178.380 176.117 -0.197 0.000 1.075 244 I CA 1.328 62.538 61.300 -0.149 0.000 1.334 244 I CB -0.423 37.563 38.000 -0.023 0.000 1.040 244 I HN 0.160 nan 8.210 nan 0.000 0.405 245 V N 1.223 121.050 119.914 -0.144 0.000 2.287 245 V HA -0.298 3.848 4.120 0.044 0.000 0.248 245 V C 2.186 178.203 176.094 -0.129 0.000 1.053 245 V CA 2.015 64.240 62.300 -0.125 0.000 1.027 245 V CB -0.858 30.771 31.823 -0.322 0.000 0.646 245 V HN 0.458 nan 8.190 nan 0.000 0.447 246 N N -0.461 118.145 118.700 -0.157 0.000 2.120 246 N HA -0.151 4.615 4.740 0.044 0.000 0.188 246 N C 1.757 177.178 175.510 -0.149 0.000 1.024 246 N CA 1.844 54.837 53.050 -0.095 0.000 0.852 246 N CB -0.627 37.869 38.487 0.016 0.000 1.003 246 N HN 0.466 nan 8.380 nan 0.000 0.424 247 C N -0.090 119.019 119.300 -0.318 0.000 2.450 247 C HA 0.068 4.554 4.460 0.044 0.000 0.279 247 C C 2.818 177.545 174.990 -0.438 0.000 1.335 247 C CA 0.025 58.878 59.018 -0.275 0.000 1.749 247 C CB -0.806 26.790 27.740 -0.241 0.000 1.963 247 C HN 0.196 nan 8.230 nan 0.000 0.501 248 V N 0.781 120.260 119.914 -0.726 0.000 2.358 248 V HA -0.190 3.957 4.120 0.044 0.000 0.246 248 V C 2.556 178.475 176.094 -0.292 0.000 1.047 248 V CA 1.866 63.636 62.300 -0.883 0.000 1.035 248 V CB -0.526 30.933 31.823 -0.606 0.000 0.658 248 V HN 0.513 nan 8.190 nan 0.000 0.452 249 R N -0.306 120.122 120.500 -0.120 0.000 2.100 249 R HA 0.068 4.434 4.340 0.044 0.000 0.220 249 R C 0.675 176.981 176.300 0.010 0.000 1.091 249 R CA 0.940 57.030 56.100 -0.017 0.000 0.986 249 R CB 0.139 30.454 30.300 0.025 0.000 0.888 249 R HN 0.395 nan 8.270 nan 0.000 0.444 250 N N -0.708 118.003 118.700 0.017 0.000 3.321 250 N HA 0.020 4.786 4.740 0.044 0.000 0.217 250 N C -0.375 175.195 175.510 0.100 0.000 1.405 250 N CA -0.004 53.085 53.050 0.066 0.000 0.799 250 N CB 0.938 39.472 38.487 0.078 0.000 1.619 250 N HN -0.206 nan 8.380 nan 0.000 0.648 251 T N 1.948 116.573 114.554 0.119 0.000 2.652 251 T HA -0.035 4.341 4.350 0.044 0.000 0.267 251 T C -1.167 173.661 174.700 0.213 0.000 1.039 251 T CA 1.759 63.966 62.100 0.179 0.000 1.153 251 T CB -0.425 68.558 68.868 0.192 0.000 0.863 251 T HN 0.423 nan 8.240 nan 0.000 0.428 252 P HA -0.017 nan 4.420 nan 0.000 0.216 252 P C 1.348 178.698 177.300 0.083 0.000 1.150 252 P CA 1.207 64.377 63.100 0.118 0.000 0.837 252 P CB -0.166 31.585 31.700 0.086 0.000 0.786 253 A N -1.379 121.471 122.820 0.051 0.000 1.968 253 A HA -0.160 4.186 4.320 0.044 0.000 0.217 253 A C 2.046 179.647 177.584 0.028 0.000 1.169 253 A CA 1.048 53.034 52.037 -0.085 0.000 0.638 253 A CB -1.743 17.206 19.000 -0.085 0.000 0.812 253 A HN 0.174 nan 8.150 nan 0.000 0.446 254 F N 0.572 120.524 119.950 0.005 0.000 2.146 254 F HA -0.087 4.462 4.527 0.037 0.000 0.298 254 F C 1.770 177.611 175.800 0.069 0.000 1.096 254 F CA 1.599 59.623 58.000 0.041 0.000 1.275 254 F CB -0.239 38.794 39.000 0.054 0.000 1.008 254 F HN 0.127 nan 8.300 nan 0.000 0.480 255 L N -0.072 121.202 121.223 0.085 0.000 2.109 255 L HA -0.110 4.256 4.340 0.044 0.000 0.207 255 L C 2.806 179.688 176.870 0.020 0.000 1.086 255 L CA 0.979 55.817 54.840 -0.003 0.000 0.760 255 L CB -1.108 41.035 42.059 0.139 0.000 0.910 255 L HN 0.257 nan 8.230 nan 0.000 0.437 256 A N -0.154 122.712 122.820 0.077 0.000 1.902 256 A HA -0.265 4.081 4.320 0.044 0.000 0.217 256 A C 2.254 179.977 177.584 0.232 0.000 1.181 256 A CA 1.897 54.061 52.037 0.212 0.000 0.623 256 A CB -0.467 18.614 19.000 0.135 0.000 0.818 256 A HN 0.464 nan 8.150 nan 0.000 0.443 257 E N -0.632 119.613 120.200 0.075 0.000 2.106 257 E HA -0.186 4.190 4.350 0.044 0.000 0.192 257 E C 2.206 178.827 176.600 0.035 0.000 0.984 257 E CA 0.721 57.184 56.400 0.105 0.000 0.806 257 E CB -0.028 29.698 29.700 0.044 0.000 0.750 257 E HN 0.391 nan 8.360 nan 0.000 0.458 258 R N 0.199 120.629 120.500 -0.117 0.000 2.092 258 R HA -0.091 4.275 4.340 0.044 0.000 0.231 258 R C 2.495 178.799 176.300 0.007 0.000 1.119 258 R CA 0.726 56.751 56.100 -0.126 0.000 0.970 258 R CB -0.561 29.593 30.300 -0.245 0.000 0.864 258 R HN 0.324 nan 8.270 nan 0.000 0.440 259 L N -0.312 120.962 121.223 0.085 0.000 2.056 259 L HA -0.177 4.189 4.340 0.044 0.000 0.207 259 L C 2.777 179.756 176.870 0.181 0.000 1.078 259 L CA 1.237 56.153 54.840 0.127 0.000 0.749 259 L CB -0.661 41.488 42.059 0.150 0.000 0.901 259 L HN 0.325 nan 8.230 nan 0.000 0.433 260 H N 0.854 120.007 119.070 0.139 0.000 2.319 260 H HA -0.233 4.347 4.556 0.040 0.000 0.299 260 H C 2.419 177.701 175.328 -0.076 0.000 1.092 260 H CA 2.116 58.126 56.048 -0.064 0.000 1.302 260 H CB 0.156 29.530 29.762 -0.645 0.000 1.373 260 H HN 0.235 nan 8.280 nan 0.000 0.497 261 R N 0.492 120.962 120.500 -0.050 0.000 2.115 261 R HA -0.044 4.322 4.340 0.044 0.000 0.230 261 R C 2.300 178.557 176.300 -0.072 0.000 1.111 261 R CA 1.122 57.180 56.100 -0.070 0.000 0.976 261 R CB -0.222 30.081 30.300 0.006 0.000 0.870 261 R HN 0.300 nan 8.270 nan 0.000 0.445 262 A N 0.682 123.480 122.820 -0.037 0.000 2.016 262 A HA 0.034 4.380 4.320 0.044 0.000 0.217 262 A C 1.963 179.524 177.584 -0.038 0.000 1.162 262 A CA 0.634 52.659 52.037 -0.019 0.000 0.662 262 A CB -0.100 18.905 19.000 0.008 0.000 0.812 262 A HN 0.352 nan 8.150 nan 0.000 0.450 263 L N -1.702 119.483 121.223 -0.064 0.000 2.529 263 L HA 0.148 4.514 4.340 0.044 0.000 0.223 263 L C 0.931 177.742 176.870 -0.099 0.000 1.113 263 L CA 0.351 55.154 54.840 -0.061 0.000 0.861 263 L CB 0.056 42.104 42.059 -0.018 0.000 1.012 263 L HN 0.129 nan 8.230 nan 0.000 0.461 264 K N -0.819 119.487 120.400 -0.156 0.000 2.279 264 K HA 0.748 5.095 4.320 0.044 0.000 0.238 264 K C 0.145 176.694 176.600 -0.086 0.000 1.084 264 K CA 0.186 56.392 56.287 -0.136 0.000 0.885 264 K CB 1.274 33.645 32.500 -0.214 0.000 1.319 264 K HN -0.016 nan 8.250 nan 0.000 0.494 265 G N 0.514 109.278 108.800 -0.059 0.000 2.499 265 G HA2 -0.270 3.716 3.960 0.044 0.000 0.232 265 G HA3 -0.270 3.716 3.960 0.044 0.000 0.232 265 G C 0.930 175.818 174.900 -0.021 0.000 1.251 265 G CA -0.068 45.012 45.100 -0.034 0.000 0.917 265 G HN 0.535 nan 8.290 nan 0.000 0.580 266 I N 2.179 122.741 120.570 -0.012 0.000 2.300 266 I HA 0.154 4.350 4.170 0.044 0.000 0.252 266 I C 1.682 177.797 176.117 -0.004 0.000 1.119 266 I CA 2.216 63.513 61.300 -0.005 0.000 1.384 266 I CB -0.553 37.447 38.000 0.000 0.000 1.062 266 I HN 1.317 nan 8.210 nan 0.000 0.426 267 G N -1.170 107.625 108.800 -0.008 0.000 2.355 267 G HA2 0.245 4.232 3.960 0.044 0.000 0.296 267 G HA3 0.245 4.232 3.960 0.044 0.000 0.296 267 G C -0.888 174.003 174.900 -0.014 0.000 1.507 267 G CA -0.781 44.315 45.100 -0.007 0.000 0.823 267 G HN -0.183 nan 8.290 nan 0.000 0.569 268 T N 0.913 115.453 114.554 -0.023 0.000 2.901 268 T HA 0.350 4.726 4.350 0.044 0.000 0.301 268 T C -0.228 174.454 174.700 -0.030 0.000 1.012 268 T CA 0.377 62.458 62.100 -0.033 0.000 1.135 268 T CB 1.301 70.143 68.868 -0.043 0.000 0.936 268 T HN 0.507 nan 8.240 nan 0.000 0.539 269 D N 2.173 122.566 120.400 -0.011 0.000 2.499 269 D HA 0.196 4.863 4.640 0.044 0.000 0.225 269 D C 0.835 177.137 176.300 0.003 0.000 1.124 269 D CA -0.499 53.519 54.000 0.030 0.000 0.938 269 D CB 0.549 41.379 40.800 0.050 0.000 1.014 269 D HN 0.426 nan 8.370 nan 0.000 0.517 270 E N 1.248 121.377 120.200 -0.118 0.000 2.153 270 E HA -0.117 4.259 4.350 0.044 0.000 0.194 270 E C 1.223 177.683 176.600 -0.233 0.000 0.988 270 E CA 1.026 57.267 56.400 -0.265 0.000 0.811 270 E CB -0.089 29.102 29.700 -0.848 0.000 0.746 270 E HN 0.512 nan 8.360 nan 0.000 0.466 271 F N 0.413 120.366 119.950 0.006 0.000 2.134 271 F HA -0.184 4.370 4.527 0.044 0.000 0.299 271 F C 2.439 178.271 175.800 0.053 0.000 1.097 271 F CA 1.388 59.404 58.000 0.027 0.000 1.264 271 F CB -0.700 38.294 39.000 -0.011 0.000 1.001 271 F HN -0.029 nan 8.300 nan 0.000 0.479 272 T N 0.425 115.091 114.554 0.187 0.000 2.777 272 T HA -0.147 4.230 4.350 0.044 0.000 0.266 272 T C 1.963 176.722 174.700 0.098 0.000 1.040 272 T CA 1.022 63.197 62.100 0.125 0.000 1.141 272 T CB -0.513 68.406 68.868 0.085 0.000 0.868 272 T HN 0.063 nan 8.240 nan 0.000 0.444 273 L N 1.944 123.208 121.223 0.069 0.000 2.012 273 L HA -0.073 4.293 4.340 0.044 0.000 0.210 273 L C 1.882 178.790 176.870 0.063 0.000 1.073 273 L CA 1.794 56.661 54.840 0.045 0.000 0.748 273 L CB -0.955 41.121 42.059 0.028 0.000 0.891 273 L HN 0.278 nan 8.230 nan 0.000 0.431 274 N N -1.056 117.701 118.700 0.096 0.000 2.084 274 N HA -0.231 4.535 4.740 0.044 0.000 0.190 274 N C 1.973 177.611 175.510 0.213 0.000 1.030 274 N CA 1.169 54.298 53.050 0.132 0.000 0.849 274 N CB -0.188 38.391 38.487 0.153 0.000 1.012 274 N HN 0.313 nan 8.380 nan 0.000 0.423 275 R N 1.285 121.945 120.500 0.268 0.000 2.073 275 R HA -0.079 4.287 4.340 0.044 0.000 0.234 275 R C 2.117 178.580 176.300 0.272 0.000 1.134 275 R CA 1.232 57.544 56.100 0.354 0.000 0.952 275 R CB -0.179 30.242 30.300 0.202 0.000 0.850 275 R HN 0.207 nan 8.270 nan 0.000 0.433 276 I N 0.374 121.044 120.570 0.167 0.000 2.202 276 I HA -0.280 3.916 4.170 0.044 0.000 0.242 276 I C 2.348 178.524 176.117 0.100 0.000 1.091 276 I CA 0.863 62.242 61.300 0.131 0.000 1.368 276 I CB -0.240 37.815 38.000 0.090 0.000 1.058 276 I HN 0.230 nan 8.210 nan 0.000 0.410 277 M N 0.233 119.869 119.600 0.061 0.000 2.080 277 M HA -0.154 4.352 4.480 0.044 0.000 0.260 277 M C 2.464 178.772 176.300 0.013 0.000 1.068 277 M CA 1.699 57.008 55.300 0.014 0.000 1.109 277 M CB -1.146 31.434 32.600 -0.033 0.000 1.342 277 M HN 0.113 nan 8.290 nan 0.000 0.405 278 V N 0.411 120.332 119.914 0.013 0.000 2.255 278 V HA -0.202 3.944 4.120 0.044 0.000 0.243 278 V C 2.579 178.673 176.094 -0.000 0.000 1.038 278 V CA 1.998 64.257 62.300 -0.067 0.000 1.008 278 V CB -1.101 30.570 31.823 -0.253 0.000 0.645 278 V HN 0.604 nan 8.190 nan 0.000 0.449 279 S N 0.514 116.302 115.700 0.147 0.000 2.419 279 S HA -0.163 4.333 4.470 0.044 0.000 0.233 279 S C 1.801 176.509 174.600 0.179 0.000 1.016 279 S CA 0.950 59.282 58.200 0.220 0.000 0.974 279 S CB -0.254 63.159 63.200 0.354 0.000 0.786 279 S HN 0.498 nan 8.310 nan 0.000 0.492 280 R N 1.310 121.891 120.500 0.135 0.000 2.397 280 R HA 0.300 4.666 4.340 0.044 0.000 0.241 280 R C 2.239 178.586 176.300 0.080 0.000 0.914 280 R CA 0.780 56.951 56.100 0.117 0.000 1.071 280 R CB -1.033 29.334 30.300 0.112 0.000 1.116 280 R HN 0.705 nan 8.270 nan 0.000 0.524 281 S N 1.025 116.757 115.700 0.054 0.000 2.400 281 S HA -0.143 4.353 4.470 0.044 0.000 0.232 281 S C 1.256 175.879 174.600 0.038 0.000 1.025 281 S CA 1.150 59.368 58.200 0.029 0.000 0.993 281 S CB -0.086 63.112 63.200 -0.004 0.000 0.808 281 S HN 0.388 nan 8.310 nan 0.000 0.478 282 E N -0.100 120.133 120.200 0.055 0.000 2.501 282 E HA 0.394 4.770 4.350 0.044 0.000 0.200 282 E C 0.892 177.537 176.600 0.074 0.000 1.016 282 E CA -0.075 56.362 56.400 0.061 0.000 0.921 282 E CB 0.228 29.964 29.700 0.060 0.000 1.034 282 E HN 0.589 nan 8.360 nan 0.000 0.468 283 I N 0.680 121.296 120.570 0.077 0.000 3.632 283 I HA -0.000 4.196 4.170 0.044 0.000 0.246 283 I C 0.656 176.802 176.117 0.048 0.000 1.125 283 I CA 0.304 61.640 61.300 0.060 0.000 1.519 283 I CB 0.564 38.611 38.000 0.080 0.000 1.555 283 I HN -0.021 nan 8.210 nan 0.000 0.452 284 D N -0.001 120.437 120.400 0.062 0.000 2.651 284 D HA 0.047 4.713 4.640 0.044 0.000 0.280 284 D C 1.257 177.597 176.300 0.066 0.000 1.496 284 D CA -0.235 53.802 54.000 0.063 0.000 0.792 284 D CB -0.309 40.530 40.800 0.065 0.000 1.144 284 D HN 0.038 nan 8.370 nan 0.000 0.470 285 L N 0.544 121.803 121.223 0.061 0.000 2.127 285 L HA 0.002 4.368 4.340 0.044 0.000 0.211 285 L C 1.824 178.722 176.870 0.048 0.000 1.089 285 L CA 1.573 56.444 54.840 0.051 0.000 0.757 285 L CB -0.441 41.641 42.059 0.037 0.000 0.899 285 L HN 0.196 nan 8.230 nan 0.000 0.434 286 L N -1.082 120.171 121.223 0.050 0.000 2.046 286 L HA -0.215 4.152 4.340 0.044 0.000 0.208 286 L C 2.123 179.027 176.870 0.056 0.000 1.077 286 L CA 1.338 56.208 54.840 0.049 0.000 0.747 286 L CB -0.661 41.428 42.059 0.050 0.000 0.896 286 L HN 0.266 nan 8.230 nan 0.000 0.432 287 D N -0.028 120.409 120.400 0.062 0.000 2.183 287 D HA -0.101 4.565 4.640 0.044 0.000 0.203 287 D C 2.275 178.616 176.300 0.069 0.000 0.969 287 D CA 1.026 55.065 54.000 0.065 0.000 0.842 287 D CB 0.018 40.859 40.800 0.068 0.000 0.957 287 D HN 0.300 nan 8.370 nan 0.000 0.484 288 I N 0.677 121.291 120.570 0.073 0.000 2.179 288 I HA -0.253 3.943 4.170 0.044 0.000 0.242 288 I C 2.507 178.688 176.117 0.106 0.000 1.088 288 I CA 1.049 62.401 61.300 0.086 0.000 1.357 288 I CB -0.086 37.964 38.000 0.083 0.000 1.051 288 I HN -0.111 nan 8.210 nan 0.000 0.409 289 R N 0.025 120.571 120.500 0.077 0.000 2.091 289 R HA -0.145 4.221 4.340 0.044 0.000 0.238 289 R C 2.338 178.712 176.300 0.123 0.000 1.136 289 R CA 2.064 58.212 56.100 0.080 0.000 0.959 289 R CB -0.567 29.761 30.300 0.047 0.000 0.856 289 R HN 0.344 nan 8.270 nan 0.000 0.437 290 T N 0.896 115.506 114.554 0.093 0.000 2.746 290 T HA -0.116 4.260 4.350 0.044 0.000 0.267 290 T C 1.522 176.277 174.700 0.091 0.000 1.039 290 T CA 1.156 63.308 62.100 0.086 0.000 1.142 290 T CB -0.079 68.829 68.868 0.066 0.000 0.866 290 T HN 0.231 nan 8.240 nan 0.000 0.444 291 E N 0.545 120.785 120.200 0.067 0.000 2.072 291 E HA -0.032 4.344 4.350 0.044 0.000 0.191 291 E C 1.901 178.459 176.600 -0.070 0.000 0.985 291 E CA 0.667 57.055 56.400 -0.021 0.000 0.801 291 E CB -0.516 29.111 29.700 -0.122 0.000 0.750 291 E HN 0.492 nan 8.360 nan 0.000 0.452 292 F N 2.282 122.178 119.950 -0.089 0.000 2.091 292 F HA -0.230 4.327 4.527 0.051 0.000 0.299 292 F C 2.405 178.212 175.800 0.011 0.000 1.103 292 F CA 1.819 59.829 58.000 0.018 0.000 1.228 292 F CB 0.013 39.062 39.000 0.080 0.000 0.984 292 F HN -0.102 nan 8.300 nan 0.000 0.477 293 K N 0.326 120.891 120.400 0.274 0.000 2.097 293 K HA -0.200 4.146 4.320 0.044 0.000 0.205 293 K C 2.352 178.971 176.600 0.031 0.000 1.050 293 K CA 1.152 57.534 56.287 0.159 0.000 0.938 293 K CB -0.202 32.395 32.500 0.162 0.000 0.718 293 K HN 0.203 nan 8.250 nan 0.000 0.442 294 K N -0.183 120.243 120.400 0.042 0.000 2.026 294 K HA -0.183 4.163 4.320 0.044 0.000 0.208 294 K C 1.956 178.506 176.600 -0.083 0.000 1.048 294 K CA 1.696 57.997 56.287 0.023 0.000 0.929 294 K CB -0.057 32.499 32.500 0.093 0.000 0.713 294 K HN 0.254 nan 8.250 nan 0.000 0.439 295 H N -1.475 117.333 119.070 -0.438 0.000 2.372 295 H HA -0.059 4.527 4.556 0.051 0.000 0.301 295 H C 1.340 176.136 175.328 -0.887 0.000 1.065 295 H CA 1.642 57.233 56.048 -0.761 0.000 1.364 295 H CB -0.134 28.849 29.762 -1.298 0.000 1.406 295 H HN 0.257 nan 8.280 nan 0.000 0.521 296 Y N -1.652 118.442 120.300 -0.344 0.000 2.497 296 Y HA 0.299 4.871 4.550 0.036 0.000 0.265 296 Y C 1.954 177.683 175.900 -0.285 0.000 1.111 296 Y CA 0.390 58.192 58.100 -0.496 0.000 1.288 296 Y CB 0.298 38.103 38.460 -1.091 0.000 1.082 296 Y HN 0.310 nan 8.280 nan 0.000 0.536 297 G N -0.150 108.615 108.800 -0.058 0.000 2.157 297 G HA2 -0.293 3.693 3.960 0.044 0.000 0.248 297 G HA3 -0.293 3.693 3.960 0.044 0.000 0.248 297 G C -0.282 174.766 174.900 0.246 0.000 0.979 297 G CA 0.320 45.477 45.100 0.095 0.000 0.650 297 G HN 0.519 nan 8.290 nan 0.000 0.529 298 Y N -0.530 119.901 120.300 0.218 0.000 2.571 298 Y HA 0.778 5.356 4.550 0.045 0.000 0.341 298 Y C 0.141 176.263 175.900 0.370 0.000 1.076 298 Y CA -1.190 57.058 58.100 0.247 0.000 1.029 298 Y CB 0.580 39.176 38.460 0.226 0.000 1.308 298 Y HN 0.658 nan 8.280 nan 0.000 0.461 299 S N 1.900 117.847 115.700 0.413 0.000 2.614 299 S HA 0.163 4.659 4.470 0.044 0.000 0.265 299 S C 0.725 175.442 174.600 0.196 0.000 1.303 299 S CA -0.436 57.945 58.200 0.302 0.000 1.000 299 S CB 1.324 64.647 63.200 0.205 0.000 0.935 299 S HN 0.960 nan 8.310 nan 0.000 0.551 300 L N 1.120 122.246 121.223 -0.162 0.000 2.093 300 L HA 0.028 4.395 4.340 0.044 0.000 0.208 300 L C 2.048 178.801 176.870 -0.194 0.000 1.085 300 L CA 1.706 56.164 54.840 -0.636 0.000 0.755 300 L CB -1.430 40.253 42.059 -0.627 0.000 0.904 300 L HN 0.889 nan 8.230 nan 0.000 0.435 301 Y N 0.296 120.517 120.300 -0.132 0.000 2.097 301 Y HA -0.316 4.252 4.550 0.029 0.000 0.282 301 Y C 2.890 178.775 175.900 -0.025 0.000 1.152 301 Y CA 2.439 60.498 58.100 -0.069 0.000 1.136 301 Y CB -0.526 37.915 38.460 -0.032 0.000 0.975 301 Y HN 0.455 nan 8.280 nan 0.000 0.498 302 S N -0.034 115.824 115.700 0.263 0.000 2.423 302 S HA -0.118 4.379 4.470 0.044 0.000 0.231 302 S C 2.144 176.804 174.600 0.100 0.000 1.014 302 S CA 0.712 59.022 58.200 0.183 0.000 0.965 302 S CB -0.891 62.444 63.200 0.224 0.000 0.785 302 S HN 0.503 nan 8.310 nan 0.000 0.495 303 A N 1.935 124.851 122.820 0.160 0.000 1.898 303 A HA 0.158 4.504 4.320 0.044 0.000 0.216 303 A C 2.190 179.772 177.584 -0.003 0.000 1.181 303 A CA 1.285 53.424 52.037 0.170 0.000 0.620 303 A CB -0.729 18.448 19.000 0.294 0.000 0.819 303 A HN 0.570 nan 8.150 nan 0.000 0.442 304 I N -0.769 119.735 120.570 -0.110 0.000 2.252 304 I HA -0.220 3.976 4.170 0.044 0.000 0.245 304 I C 2.478 178.493 176.117 -0.170 0.000 1.102 304 I CA 1.300 62.496 61.300 -0.173 0.000 1.385 304 I CB -0.209 37.633 38.000 -0.264 0.000 1.064 304 I HN 0.258 nan 8.210 nan 0.000 0.414 305 K N 0.508 120.794 120.400 -0.190 0.000 2.103 305 K HA -0.179 4.167 4.320 0.044 0.000 0.207 305 K C 2.268 178.819 176.600 -0.082 0.000 1.048 305 K CA 1.891 58.085 56.287 -0.154 0.000 0.930 305 K CB -0.121 32.307 32.500 -0.120 0.000 0.716 305 K HN 0.391 nan 8.250 nan 0.000 0.444 306 S N -0.306 115.359 115.700 -0.059 0.000 2.470 306 S HA -0.063 4.433 4.470 0.044 0.000 0.225 306 S C 1.048 175.623 174.600 -0.041 0.000 1.006 306 S CA 1.121 59.293 58.200 -0.047 0.000 0.934 306 S CB 0.195 63.362 63.200 -0.056 0.000 0.778 306 S HN 0.186 nan 8.310 nan 0.000 0.517 307 D N 0.903 121.279 120.400 -0.040 0.000 2.433 307 D HA 0.222 4.888 4.640 0.044 0.000 0.211 307 D C 0.237 176.530 176.300 -0.011 0.000 1.114 307 D CA 0.408 54.392 54.000 -0.027 0.000 0.837 307 D CB 1.175 41.960 40.800 -0.025 0.000 0.984 307 D HN 0.620 nan 8.370 nan 0.000 0.505 308 T N -2.540 112.003 114.554 -0.019 0.000 2.883 308 T HA 0.758 5.134 4.350 0.044 0.000 0.296 308 T C -0.309 174.394 174.700 0.006 0.000 1.117 308 T CA -0.697 61.420 62.100 0.028 0.000 1.006 308 T CB 2.152 71.032 68.868 0.019 0.000 1.191 308 T HN -0.070 nan 8.240 nan 0.000 0.508 309 S N -0.488 115.245 115.700 0.055 0.000 2.705 309 S HA 0.902 5.398 4.470 0.044 0.000 0.280 309 S C 0.640 175.255 174.600 0.026 0.000 1.174 309 S CA -0.093 58.114 58.200 0.012 0.000 0.823 309 S CB 0.912 64.114 63.200 0.004 0.000 1.162 309 S HN 2.542 nan 8.310 nan 0.000 0.487 310 G N 1.260 110.046 108.800 -0.023 0.000 2.569 310 G HA2 -0.238 3.748 3.960 0.044 0.000 0.259 310 G HA3 -0.238 3.748 3.960 0.044 0.000 0.259 310 G C 0.061 174.898 174.900 -0.106 0.000 1.263 310 G CA 0.684 45.749 45.100 -0.059 0.000 0.928 310 G HN 0.791 nan 8.290 nan 0.000 0.572 311 D N -1.100 119.171 120.400 -0.215 0.000 2.144 311 D HA -0.063 4.603 4.640 0.044 0.000 0.199 311 D C 1.920 178.115 176.300 -0.176 0.000 0.984 311 D CA 1.936 55.688 54.000 -0.413 0.000 0.834 311 D CB -0.223 39.942 40.800 -1.059 0.000 0.955 311 D HN 0.426 nan 8.370 nan 0.000 0.465 312 Y N 1.983 122.208 120.300 -0.126 0.000 2.097 312 Y HA -0.225 4.356 4.550 0.051 0.000 0.282 312 Y C 2.289 178.188 175.900 -0.002 0.000 1.152 312 Y CA 2.002 60.139 58.100 0.063 0.000 1.136 312 Y CB -0.309 38.197 38.460 0.076 0.000 0.975 312 Y HN -0.006 nan 8.280 nan 0.000 0.498 313 E N -0.039 120.098 120.200 -0.105 0.000 2.085 313 E HA -0.229 4.147 4.350 0.044 0.000 0.194 313 E C 2.189 178.664 176.600 -0.209 0.000 0.994 313 E CA 1.903 58.174 56.400 -0.214 0.000 0.801 313 E CB -0.408 29.215 29.700 -0.127 0.000 0.743 313 E HN 0.626 nan 8.360 nan 0.000 0.453 314 I N 0.890 121.376 120.570 -0.139 0.000 2.226 314 I HA -0.254 3.942 4.170 0.044 0.000 0.245 314 I C 2.483 178.545 176.117 -0.092 0.000 1.100 314 I CA 1.539 62.772 61.300 -0.112 0.000 1.374 314 I CB -0.364 37.585 38.000 -0.085 0.000 1.057 314 I HN 0.163 nan 8.210 nan 0.000 0.413 315 T N 1.309 115.831 114.554 -0.053 0.000 2.708 315 T HA -0.147 4.229 4.350 0.044 0.000 0.266 315 T C 1.924 176.560 174.700 -0.107 0.000 1.037 315 T CA 1.351 63.442 62.100 -0.016 0.000 1.146 315 T CB -0.415 68.527 68.868 0.122 0.000 0.865 315 T HN 0.234 nan 8.240 nan 0.000 0.435 316 L N 0.315 121.405 121.223 -0.222 0.000 2.083 316 L HA -0.007 4.359 4.340 0.044 0.000 0.209 316 L C 2.469 179.219 176.870 -0.200 0.000 1.083 316 L CA 0.984 55.673 54.840 -0.252 0.000 0.752 316 L CB -0.630 41.194 42.059 -0.391 0.000 0.899 316 L HN 0.233 nan 8.230 nan 0.000 0.433 317 L N -0.530 120.558 121.223 -0.225 0.000 2.093 317 L HA -0.192 4.174 4.340 0.044 0.000 0.208 317 L C 2.605 179.450 176.870 -0.041 0.000 1.085 317 L CA 1.268 55.968 54.840 -0.232 0.000 0.755 317 L CB -0.443 41.390 42.059 -0.377 0.000 0.904 317 L HN 0.206 nan 8.230 nan 0.000 0.435 318 K N 0.227 120.602 120.400 -0.042 0.000 2.097 318 K HA -0.095 4.252 4.320 0.044 0.000 0.205 318 K C 2.077 178.671 176.600 -0.010 0.000 1.050 318 K CA 1.180 57.464 56.287 -0.004 0.000 0.938 318 K CB -0.093 32.397 32.500 -0.017 0.000 0.718 318 K HN 0.250 nan 8.250 nan 0.000 0.442 319 I N 0.588 121.135 120.570 -0.039 0.000 2.252 319 I HA -0.339 3.857 4.170 0.044 0.000 0.245 319 I C 2.682 178.789 176.117 -0.016 0.000 1.102 319 I CA 0.674 61.951 61.300 -0.037 0.000 1.385 319 I CB -0.379 37.585 38.000 -0.061 0.000 1.064 319 I HN 0.301 nan 8.210 nan 0.000 0.414 320 C N 1.158 120.448 119.300 -0.015 0.000 2.403 320 C HA -0.143 4.343 4.460 0.044 0.000 0.277 320 C C 2.373 177.399 174.990 0.059 0.000 1.248 320 C CA 1.286 60.315 59.018 0.019 0.000 1.762 320 C CB -1.650 26.107 27.740 0.029 0.000 2.014 320 C HN 0.825 nan 8.230 nan 0.000 0.486 321 G N -0.866 107.978 108.800 0.074 0.000 2.184 321 G HA2 0.106 4.092 3.960 0.044 0.000 0.264 321 G HA3 0.106 4.092 3.960 0.044 0.000 0.264 321 G C 0.662 175.592 174.900 0.049 0.000 0.975 321 G CA 0.774 45.909 45.100 0.059 0.000 0.642 321 G HN 1.888 nan 8.290 nan 0.000 0.536 322 G N -1.594 107.247 108.800 0.069 0.000 2.321 322 G HA2 0.491 4.477 3.960 0.044 0.000 0.298 322 G HA3 0.491 4.477 3.960 0.044 0.000 0.298 322 G C -2.005 172.763 174.900 -0.220 0.000 1.385 322 G CA 0.298 45.334 45.100 -0.107 0.000 0.856 322 G HN 0.457 nan 8.290 nan 0.000 0.584 323 D N -0.299 119.865 120.400 -0.394 0.000 2.268 323 D HA 0.614 5.280 4.640 0.044 0.000 0.249 323 D C -0.542 175.695 176.300 -0.104 0.000 1.008 323 D CA -0.210 53.595 54.000 -0.324 0.000 0.939 323 D CB 1.825 42.350 40.800 -0.458 0.000 1.170 323 D HN 0.279 nan 8.370 nan 0.000 0.468 324 D N 0.000 120.391 120.400 -0.015 0.000 6.856 324 D HA 0.000 4.666 4.640 0.044 0.000 0.175 324 D CA 0.000 54.014 54.000 0.023 0.000 0.868 324 D CB 0.000 40.839 40.800 0.064 0.000 0.688 324 D HN 0.000 nan 8.370 nan 0.000 0.683