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 1w73_1_D DATA FIRST_RESID 35 DATA SEQUENCE NTEALQSKFF SPLQKAXLPP NSFQGKVAFI TGGGTGLGKG XTTLLSSLGA DATA SEQUENCE QCVIASRKXD VLKATAEQIS SQTGNKVHAI QCDVRDPDXV QNTVSELIKV DATA SEQUENCE AGHPNIVINN AAGNFISPTE RLSPNAWKTI TDIVLNGTAF VTLEIGKQLI DATA SEQUENCE KAQKGAAFLS ITTIYAETGS GFVVPSASAK AGVEAXSKSL AAEWGKYGXR DATA SEQUENCE FNVIQPGPIK TXXXXXXXXX XXXXXKEXIG RIPCGRLGTV EELANLAAFL DATA SEQUENCE CSDYASWING AVIKFDGGEE VLISGEFNDL RKVTKEQWDT IEE 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 35 N HA 0.000 nan 4.740 nan 0.000 0.220 35 N C 0.000 175.538 175.510 0.046 0.000 1.280 35 N CA 0.000 53.072 53.050 0.036 0.000 0.885 35 N CB 0.000 38.505 38.487 0.030 0.000 1.341 36 T N 0.183 114.768 114.554 0.053 0.000 2.607 36 T HA -0.144 4.195 4.350 -0.018 0.000 0.267 36 T C 0.954 175.697 174.700 0.072 0.000 1.049 36 T CA 2.322 64.463 62.100 0.069 0.000 1.162 36 T CB -0.482 68.428 68.868 0.070 0.000 0.863 36 T HN 0.624 nan 8.240 nan 0.000 0.424 37 E N 1.073 121.306 120.200 0.056 0.000 2.130 37 E HA -0.072 4.267 4.350 -0.018 0.000 0.196 37 E C 2.257 178.879 176.600 0.037 0.000 0.998 37 E CA 1.274 57.704 56.400 0.050 0.000 0.806 37 E CB -0.487 29.234 29.700 0.035 0.000 0.738 37 E HN 0.537 nan 8.360 nan 0.000 0.459 38 A N 0.034 122.868 122.820 0.023 0.000 1.898 38 A HA -0.039 4.271 4.320 -0.018 0.000 0.214 38 A C 2.176 179.745 177.584 -0.024 0.000 1.183 38 A CA 0.761 52.794 52.037 -0.007 0.000 0.622 38 A CB -0.512 18.483 19.000 -0.007 0.000 0.824 38 A HN 0.188 nan 8.150 nan 0.000 0.444 39 L N -0.641 120.602 121.223 0.034 0.000 2.046 39 L HA -0.278 4.052 4.340 -0.018 0.000 0.208 39 L C 2.912 179.793 176.870 0.018 0.000 1.077 39 L CA 1.718 56.618 54.840 0.100 0.000 0.747 39 L CB -0.562 41.577 42.059 0.135 0.000 0.896 39 L HN 0.473 nan 8.230 nan 0.000 0.432 40 Q N -1.090 118.743 119.800 0.055 0.000 2.050 40 Q HA -0.221 4.108 4.340 -0.018 0.000 0.202 40 Q C 2.481 178.528 176.000 0.080 0.000 0.980 40 Q CA 1.888 57.782 55.803 0.152 0.000 0.840 40 Q CB -0.224 28.672 28.738 0.264 0.000 0.898 40 Q HN 0.366 nan 8.270 nan 0.000 0.424 41 S N 0.372 116.083 115.700 0.019 0.000 2.382 41 S HA -0.185 4.274 4.470 -0.018 0.000 0.228 41 S C 1.876 176.400 174.600 -0.128 0.000 1.027 41 S CA 1.431 59.618 58.200 -0.022 0.000 0.991 41 S CB -0.031 63.151 63.200 -0.030 0.000 0.823 41 S HN 0.265 nan 8.310 nan 0.000 0.469 42 K N -0.759 119.482 120.400 -0.264 0.000 2.031 42 K HA 0.021 4.330 4.320 -0.018 0.000 0.205 42 K C 1.322 177.533 176.600 -0.649 0.000 1.049 42 K CA 1.442 57.409 56.287 -0.532 0.000 0.939 42 K CB -0.226 31.775 32.500 -0.832 0.000 0.717 42 K HN 0.480 nan 8.250 nan 0.000 0.438 43 F N -0.797 118.957 119.950 -0.326 0.000 2.749 43 F HA 0.176 4.693 4.527 -0.018 0.000 0.300 43 F C 0.389 175.862 175.800 -0.545 0.000 1.103 43 F CA -0.091 57.622 58.000 -0.478 0.000 1.342 43 F CB 0.555 39.196 39.000 -0.598 0.000 1.098 43 F HN -0.097 nan 8.300 nan 0.000 0.586 44 F N -0.912 119.098 119.950 0.101 0.000 2.881 44 F HA 0.236 4.752 4.527 -0.017 0.000 0.343 44 F C 0.820 176.632 175.800 0.019 0.000 1.233 44 F CA -0.700 57.334 58.000 0.057 0.000 1.262 44 F CB 0.147 39.172 39.000 0.041 0.000 0.980 44 F HN -0.308 nan 8.300 nan 0.000 0.506 45 S N 3.393 119.154 115.700 0.101 0.000 2.533 45 S HA 0.218 4.678 4.470 -0.018 0.000 0.282 45 S C -1.949 172.696 174.600 0.075 0.000 1.304 45 S CA -1.254 56.978 58.200 0.055 0.000 1.063 45 S CB 0.310 63.502 63.200 -0.013 0.000 0.881 45 S HN 0.056 nan 8.310 nan 0.000 0.493 46 P HA 0.151 nan 4.420 nan 0.000 0.268 46 P C -0.943 176.390 177.300 0.055 0.000 1.204 46 P CA -0.195 62.948 63.100 0.072 0.000 0.768 46 P CB 0.337 32.076 31.700 0.065 0.000 0.842 47 L N 3.776 125.035 121.223 0.061 0.000 2.313 47 L HA 0.213 4.542 4.340 -0.018 0.000 0.273 47 L C 1.008 177.904 176.870 0.043 0.000 1.028 47 L CA -0.163 54.703 54.840 0.044 0.000 0.871 47 L CB 0.697 42.780 42.059 0.040 0.000 1.242 47 L HN 0.372 nan 8.230 nan 0.000 0.434 48 Q N 2.391 122.212 119.800 0.034 0.000 2.222 48 Q HA 0.144 4.473 4.340 -0.018 0.000 0.206 48 Q C -0.400 175.613 176.000 0.022 0.000 0.877 48 Q CA 0.100 55.922 55.803 0.032 0.000 0.958 48 Q CB 0.653 29.410 28.738 0.030 0.000 1.075 48 Q HN 0.497 nan 8.270 nan 0.000 0.483 49 K N 0.050 120.463 120.400 0.020 0.000 2.123 49 K HA 0.552 4.862 4.320 -0.018 0.000 0.248 49 K C -0.082 176.529 176.600 0.020 0.000 0.969 49 K CA -0.527 55.770 56.287 0.017 0.000 0.882 49 K CB 1.297 33.806 32.500 0.015 0.000 1.080 49 K HN 0.048 nan 8.250 nan 0.000 0.441 53 P HA 0.316 nan 4.420 nan 0.000 0.269 53 P C -2.536 174.818 177.300 0.089 0.000 1.209 53 P CA -0.927 62.216 63.100 0.073 0.000 0.776 53 P CB -0.198 31.553 31.700 0.084 0.000 0.876 54 P HA -0.035 nan 4.420 nan 0.000 0.264 54 P C -0.119 177.226 177.300 0.074 0.000 1.183 54 P CA 0.516 63.658 63.100 0.070 0.000 0.763 54 P CB -0.122 31.607 31.700 0.049 0.000 0.807 55 N N -0.425 118.328 118.700 0.090 0.000 2.753 55 N HA -0.215 4.514 4.740 -0.018 0.000 0.251 55 N C 0.753 176.310 175.510 0.079 0.000 1.097 55 N CA 0.970 54.072 53.050 0.085 0.000 0.786 55 N CB -1.564 36.956 38.487 0.055 0.000 1.137 55 N HN 0.460 nan 8.380 nan 0.000 0.566 56 S N -1.161 114.592 115.700 0.088 0.000 2.447 56 S HA -0.066 4.393 4.470 -0.018 0.000 0.233 56 S C 1.050 175.556 174.600 -0.156 0.000 1.006 56 S CA 0.730 58.915 58.200 -0.026 0.000 0.957 56 S CB -0.192 62.992 63.200 -0.026 0.000 0.773 56 S HN 0.405 nan 8.310 nan 0.000 0.507 57 F N 1.568 121.543 119.950 0.041 0.000 2.660 57 F HA 0.395 4.910 4.527 -0.019 0.000 0.302 57 F C 1.069 176.877 175.800 0.013 0.000 1.103 57 F CA -0.729 57.286 58.000 0.024 0.000 1.340 57 F CB -0.090 38.924 39.000 0.025 0.000 1.048 57 F HN 0.157 nan 8.300 nan 0.000 0.551 58 Q N 0.178 120.054 119.800 0.126 0.000 2.330 58 Q HA 0.337 4.667 4.340 -0.018 0.000 0.279 58 Q C 1.298 177.331 176.000 0.055 0.000 1.024 58 Q CA 1.282 57.133 55.803 0.081 0.000 0.900 58 Q CB 0.612 29.380 28.738 0.050 0.000 1.221 58 Q HN 0.538 nan 8.270 nan 0.000 0.396 59 G N 2.550 111.381 108.800 0.052 0.000 2.179 59 G HA2 -0.218 3.732 3.960 -0.018 0.000 0.260 59 G HA3 -0.218 3.732 3.960 -0.018 0.000 0.260 59 G C -0.372 174.557 174.900 0.047 0.000 0.977 59 G CA 0.059 45.181 45.100 0.036 0.000 0.641 59 G HN 0.446 nan 8.290 nan 0.000 0.533 60 K N 0.446 120.897 120.400 0.085 0.000 2.156 60 K HA 0.653 4.962 4.320 -0.018 0.000 0.271 60 K C 0.222 176.871 176.600 0.083 0.000 0.995 60 K CA -0.548 55.802 56.287 0.104 0.000 0.890 60 K CB 2.304 34.930 32.500 0.210 0.000 1.073 60 K HN 0.738 nan 8.250 nan 0.000 0.454 61 V N 0.128 120.077 119.914 0.057 0.000 2.398 61 V HA 0.779 4.888 4.120 -0.018 0.000 0.286 61 V C -0.641 175.474 176.094 0.034 0.000 1.026 61 V CA -0.557 61.767 62.300 0.041 0.000 0.868 61 V CB 1.163 33.003 31.823 0.027 0.000 0.982 61 V HN 0.767 nan 8.190 nan 0.000 0.443 62 A N 6.167 129.003 122.820 0.026 0.000 2.331 62 A HA 0.840 5.150 4.320 -0.018 0.000 0.320 62 A C -1.149 176.477 177.584 0.071 0.000 1.138 62 A CA -0.537 51.504 52.037 0.005 0.000 0.790 62 A CB 1.185 20.142 19.000 -0.071 0.000 1.206 62 A HN 1.314 nan 8.150 nan 0.000 0.470 63 F N 3.078 122.971 119.950 -0.094 0.000 2.427 63 F HA 0.719 5.235 4.527 -0.019 0.000 0.348 63 F C -1.147 174.609 175.800 -0.073 0.000 1.125 63 F CA -1.097 56.860 58.000 -0.072 0.000 0.989 63 F CB 1.185 40.143 39.000 -0.070 0.000 1.165 63 F HN 0.356 nan 8.300 nan 0.000 0.442 64 I N 5.302 125.472 120.570 -0.666 0.000 2.411 64 I HA 0.256 4.415 4.170 -0.018 0.000 0.284 64 I C -0.076 175.645 176.117 -0.659 0.000 1.012 64 I CA -0.542 60.447 61.300 -0.519 0.000 1.119 64 I CB 1.841 39.672 38.000 -0.282 0.000 1.261 64 I HN 0.648 nan 8.210 nan 0.000 0.448 65 T N 1.825 116.048 114.554 -0.551 0.000 2.907 65 T HA 0.479 4.818 4.350 -0.018 0.000 0.298 65 T C 1.174 175.755 174.700 -0.197 0.000 1.017 65 T CA 0.073 61.972 62.100 -0.336 0.000 1.118 65 T CB 1.239 70.022 68.868 -0.141 0.000 0.948 65 T HN 1.195 nan 8.240 nan 0.000 0.531 66 G N 1.828 110.540 108.800 -0.146 0.000 2.179 66 G HA2 -0.201 3.749 3.960 -0.018 0.000 0.257 66 G HA3 -0.201 3.749 3.960 -0.018 0.000 0.257 66 G C 0.985 175.816 174.900 -0.115 0.000 1.010 66 G CA 0.210 45.246 45.100 -0.106 0.000 0.736 66 G HN 1.467 nan 8.290 nan 0.000 0.513 67 G N -0.072 108.637 108.800 -0.151 0.000 2.625 67 G HA2 0.277 4.226 3.960 -0.018 0.000 0.214 67 G HA3 0.277 4.226 3.960 -0.018 0.000 0.214 67 G C 1.476 176.317 174.900 -0.098 0.000 1.132 67 G CA 1.233 46.250 45.100 -0.137 0.000 0.782 67 G HN 1.291 nan 8.290 nan 0.000 0.538 68 G N -0.378 108.372 108.800 -0.083 0.000 2.623 68 G HA2 0.297 4.246 3.960 -0.018 0.000 0.214 68 G HA3 0.297 4.246 3.960 -0.018 0.000 0.214 68 G C 0.805 175.674 174.900 -0.052 0.000 1.138 68 G CA 1.182 46.244 45.100 -0.063 0.000 0.794 68 G HN 0.681 nan 8.290 nan 0.000 0.535 69 T N -4.253 110.269 114.554 -0.053 0.000 2.883 69 T HA 0.609 4.948 4.350 -0.018 0.000 0.296 69 T C 1.046 175.721 174.700 -0.042 0.000 1.117 69 T CA 0.447 62.522 62.100 -0.041 0.000 1.006 69 T CB 1.834 70.681 68.868 -0.035 0.000 1.191 69 T HN 1.249 nan 8.240 nan 0.000 0.508 70 G N 1.123 109.904 108.800 -0.032 0.000 2.684 70 G HA2 -0.302 3.648 3.960 -0.018 0.000 0.332 70 G HA3 -0.302 3.648 3.960 -0.018 0.000 0.332 70 G C 0.744 175.623 174.900 -0.034 0.000 1.306 70 G CA 0.855 45.939 45.100 -0.026 0.000 1.002 70 G HN 0.949 nan 8.290 nan 0.000 0.545 71 L N 2.004 123.205 121.223 -0.036 0.000 2.017 71 L HA 0.121 4.450 4.340 -0.018 0.000 0.208 71 L C 3.383 180.213 176.870 -0.067 0.000 1.073 71 L CA 2.925 57.736 54.840 -0.047 0.000 0.745 71 L CB -1.338 40.694 42.059 -0.044 0.000 0.894 71 L HN 0.781 nan 8.230 nan 0.000 0.432 72 G N -0.831 107.925 108.800 -0.073 0.000 2.476 72 G HA2 -0.367 3.583 3.960 -0.018 0.000 0.218 72 G HA3 -0.367 3.583 3.960 -0.018 0.000 0.218 72 G C 1.755 176.600 174.900 -0.092 0.000 1.164 72 G CA 1.124 46.168 45.100 -0.094 0.000 0.768 72 G HN 0.378 nan 8.290 nan 0.000 0.560 73 K N 0.584 120.939 120.400 -0.074 0.000 2.057 73 K HA 0.032 4.342 4.320 -0.018 0.000 0.207 73 K C 1.796 178.358 176.600 -0.063 0.000 1.049 73 K CA 0.819 57.067 56.287 -0.065 0.000 0.931 73 K CB -0.626 31.844 32.500 -0.050 0.000 0.714 73 K HN 0.289 nan 8.250 nan 0.000 0.440 77 T N 3.358 117.867 114.554 -0.075 0.000 2.597 77 T HA -0.129 4.210 4.350 -0.018 0.000 0.267 77 T C 1.863 176.527 174.700 -0.061 0.000 1.053 77 T CA 1.963 64.029 62.100 -0.056 0.000 1.165 77 T CB -0.500 68.342 68.868 -0.043 0.000 0.863 77 T HN 0.135 nan 8.240 nan 0.000 0.427 78 L N 0.743 121.922 121.223 -0.074 0.000 2.012 78 L HA -0.033 4.296 4.340 -0.018 0.000 0.210 78 L C 2.259 179.056 176.870 -0.122 0.000 1.073 78 L CA 1.637 56.431 54.840 -0.077 0.000 0.748 78 L CB -0.761 41.251 42.059 -0.079 0.000 0.891 78 L HN 0.281 nan 8.230 nan 0.000 0.431 79 L N -1.524 119.578 121.223 -0.202 0.000 2.027 79 L HA -0.201 4.128 4.340 -0.018 0.000 0.206 79 L C 2.701 179.473 176.870 -0.163 0.000 1.074 79 L CA 1.498 56.143 54.840 -0.326 0.000 0.745 79 L CB -0.854 40.970 42.059 -0.391 0.000 0.898 79 L HN 0.347 nan 8.230 nan 0.000 0.433 80 S N -0.343 115.298 115.700 -0.099 0.000 2.365 80 S HA -0.246 4.214 4.470 -0.018 0.000 0.225 80 S C 2.265 176.859 174.600 -0.010 0.000 1.039 80 S CA 1.933 60.108 58.200 -0.041 0.000 1.033 80 S CB -0.281 62.898 63.200 -0.034 0.000 0.887 80 S HN 0.576 nan 8.310 nan 0.000 0.447 81 S N 0.510 116.202 115.700 -0.014 0.000 2.447 81 S HA 0.108 4.567 4.470 -0.018 0.000 0.233 81 S C 1.547 176.172 174.600 0.042 0.000 1.006 81 S CA 0.676 58.883 58.200 0.011 0.000 0.957 81 S CB -0.488 62.715 63.200 0.004 0.000 0.773 81 S HN 0.585 nan 8.310 nan 0.000 0.507 82 L N 0.791 122.051 121.223 0.061 0.000 2.612 82 L HA 0.330 4.660 4.340 -0.018 0.000 0.230 82 L C 1.791 178.770 176.870 0.183 0.000 1.140 82 L CA 0.382 55.316 54.840 0.156 0.000 0.896 82 L CB -0.441 41.793 42.059 0.292 0.000 1.065 82 L HN 0.637 nan 8.230 nan 0.000 0.447 83 G N -0.217 108.649 108.800 0.110 0.000 2.176 83 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.232 83 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.232 83 G C 0.426 175.389 174.900 0.106 0.000 0.986 83 G CA -0.074 45.087 45.100 0.102 0.000 0.643 83 G HN 0.461 nan 8.290 nan 0.000 0.522 84 A N 0.015 122.897 122.820 0.103 0.000 2.445 84 A HA 0.599 4.909 4.320 -0.018 0.000 0.242 84 A C 0.610 178.214 177.584 0.034 0.000 1.075 84 A CA 0.585 52.667 52.037 0.075 0.000 0.777 84 A CB 0.377 19.367 19.000 -0.016 0.000 1.013 84 A HN 0.556 nan 8.150 nan 0.000 0.493 85 Q N 0.959 120.782 119.800 0.038 0.000 2.337 85 Q HA 0.344 4.674 4.340 -0.018 0.000 0.255 85 Q C -1.214 174.801 176.000 0.025 0.000 0.997 85 Q CA -0.308 55.512 55.803 0.028 0.000 0.925 85 Q CB 0.343 29.097 28.738 0.027 0.000 1.212 85 Q HN 0.805 nan 8.270 nan 0.000 0.436 86 C N 3.457 122.768 119.300 0.019 0.000 2.341 86 C HA 0.628 5.077 4.460 -0.018 0.000 0.338 86 C C -0.164 174.859 174.990 0.055 0.000 1.257 86 C CA -0.789 58.236 59.018 0.012 0.000 1.883 86 C CB 0.860 28.583 27.740 -0.030 0.000 2.334 86 C HN 0.560 nan 8.230 nan 0.000 0.524 87 V N 5.016 124.980 119.914 0.084 0.000 2.444 87 V HA 0.485 4.595 4.120 -0.018 0.000 0.294 87 V C -0.022 176.085 176.094 0.021 0.000 1.022 87 V CA -0.206 62.185 62.300 0.152 0.000 0.850 87 V CB 1.109 33.116 31.823 0.307 0.000 0.992 87 V HN 0.796 nan 8.190 nan 0.000 0.426 88 I N 1.904 122.452 120.570 -0.037 0.000 2.525 88 I HA 1.036 5.196 4.170 -0.018 0.000 0.301 88 I C -0.114 175.933 176.117 -0.116 0.000 0.992 88 I CA -0.753 60.448 61.300 -0.164 0.000 1.162 88 I CB 2.108 40.031 38.000 -0.128 0.000 1.332 88 I HN 0.613 nan 8.210 nan 0.000 0.458 89 A N 3.919 126.622 122.820 -0.195 0.000 2.437 89 A HA 0.817 5.126 4.320 -0.018 0.000 0.293 89 A C -0.485 177.059 177.584 -0.067 0.000 1.038 89 A CA 0.016 52.015 52.037 -0.063 0.000 0.708 89 A CB 1.375 20.425 19.000 0.083 0.000 1.251 89 A HN 1.130 nan 8.150 nan 0.000 0.409 90 S N 1.854 117.539 115.700 -0.025 0.000 2.800 90 S HA 0.551 5.011 4.470 -0.018 0.000 0.293 90 S C 0.503 175.103 174.600 0.001 0.000 1.209 90 S CA -0.612 57.578 58.200 -0.016 0.000 0.884 90 S CB 0.673 63.850 63.200 -0.038 0.000 1.244 90 S HN 0.597 nan 8.310 nan 0.000 0.540 91 R N 0.572 121.073 120.500 0.001 0.000 2.075 91 R HA 0.261 4.591 4.340 -0.018 0.000 0.226 91 R C 0.499 176.800 176.300 0.002 0.000 1.114 91 R CA 0.818 56.923 56.100 0.009 0.000 0.972 91 R CB -0.226 30.080 30.300 0.011 0.000 0.869 91 R HN 0.491 nan 8.270 nan 0.000 0.437 95 V N 1.851 121.752 119.914 -0.023 0.000 2.427 95 V HA -0.133 3.976 4.120 -0.018 0.000 0.248 95 V C 2.510 178.583 176.094 -0.034 0.000 1.051 95 V CA 1.221 63.506 62.300 -0.026 0.000 1.048 95 V CB -0.290 31.519 31.823 -0.024 0.000 0.666 95 V HN 0.126 nan 8.190 nan 0.000 0.456 96 L N 0.024 121.223 121.223 -0.040 0.000 1.994 96 L HA -0.134 4.196 4.340 -0.018 0.000 0.208 96 L C 2.476 179.311 176.870 -0.059 0.000 1.071 96 L CA 1.922 56.730 54.840 -0.052 0.000 0.745 96 L CB -0.805 41.221 42.059 -0.054 0.000 0.892 96 L HN 0.198 nan 8.230 nan 0.000 0.431 97 K N -1.068 119.297 120.400 -0.058 0.000 2.032 97 K HA -0.185 4.124 4.320 -0.018 0.000 0.209 97 K C 2.010 178.584 176.600 -0.044 0.000 1.048 97 K CA 1.474 57.724 56.287 -0.060 0.000 0.927 97 K CB -0.380 32.088 32.500 -0.053 0.000 0.712 97 K HN 0.415 nan 8.250 nan 0.000 0.441 98 A N 0.852 123.651 122.820 -0.034 0.000 1.883 98 A HA -0.191 4.118 4.320 -0.018 0.000 0.217 98 A C 2.300 179.867 177.584 -0.028 0.000 1.186 98 A CA 2.296 54.316 52.037 -0.027 0.000 0.624 98 A CB -0.998 17.988 19.000 -0.022 0.000 0.822 98 A HN 0.294 nan 8.150 nan 0.000 0.444 99 T N -0.102 114.432 114.554 -0.034 0.000 2.737 99 T HA 0.041 4.380 4.350 -0.018 0.000 0.265 99 T C 2.256 176.934 174.700 -0.036 0.000 1.038 99 T CA 1.546 63.624 62.100 -0.035 0.000 1.144 99 T CB -0.463 68.380 68.868 -0.042 0.000 0.866 99 T HN 0.613 nan 8.240 nan 0.000 0.434 100 A N 1.587 124.381 122.820 -0.043 0.000 1.865 100 A HA -0.186 4.123 4.320 -0.018 0.000 0.217 100 A C 2.166 179.735 177.584 -0.025 0.000 1.191 100 A CA 1.971 53.984 52.037 -0.039 0.000 0.623 100 A CB -0.708 18.257 19.000 -0.057 0.000 0.826 100 A HN 0.572 nan 8.150 nan 0.000 0.444 101 E N -0.956 119.228 120.200 -0.025 0.000 2.085 101 E HA -0.257 4.082 4.350 -0.018 0.000 0.194 101 E C 2.318 178.910 176.600 -0.013 0.000 0.994 101 E CA 1.364 57.755 56.400 -0.015 0.000 0.801 101 E CB -0.159 29.531 29.700 -0.016 0.000 0.743 101 E HN 0.763 nan 8.360 nan 0.000 0.453 102 Q N 0.488 120.279 119.800 -0.016 0.000 2.084 102 Q HA -0.186 4.144 4.340 -0.018 0.000 0.202 102 Q C 2.152 178.144 176.000 -0.013 0.000 0.978 102 Q CA 1.221 57.016 55.803 -0.014 0.000 0.844 102 Q CB 0.020 28.749 28.738 -0.016 0.000 0.898 102 Q HN 0.328 nan 8.270 nan 0.000 0.426 103 I N -0.177 120.383 120.570 -0.017 0.000 2.286 103 I HA -0.208 3.951 4.170 -0.018 0.000 0.245 103 I C 2.527 178.639 176.117 -0.010 0.000 1.104 103 I CA 0.608 61.898 61.300 -0.017 0.000 1.397 103 I CB -0.281 37.704 38.000 -0.025 0.000 1.072 103 I HN 0.100 nan 8.210 nan 0.000 0.417 104 S N 0.560 116.256 115.700 -0.006 0.000 2.380 104 S HA -0.236 4.223 4.470 -0.018 0.000 0.229 104 S C 2.200 176.802 174.600 0.003 0.000 1.043 104 S CA 2.164 60.365 58.200 0.001 0.000 1.038 104 S CB -0.302 62.901 63.200 0.005 0.000 0.872 104 S HN 0.648 nan 8.310 nan 0.000 0.456 105 S N 0.196 115.896 115.700 0.000 0.000 2.470 105 S HA 0.022 4.481 4.470 -0.018 0.000 0.225 105 S C 1.824 176.425 174.600 0.001 0.000 1.006 105 S CA 0.707 58.908 58.200 0.002 0.000 0.934 105 S CB -0.313 62.887 63.200 0.000 0.000 0.778 105 S HN 0.594 nan 8.310 nan 0.000 0.517 106 Q N 1.261 121.060 119.800 -0.001 0.000 2.123 106 Q HA -0.098 4.231 4.340 -0.018 0.000 0.199 106 Q C 2.020 178.022 176.000 0.002 0.000 0.966 106 Q CA 1.849 57.651 55.803 -0.000 0.000 0.845 106 Q CB -0.223 28.513 28.738 -0.004 0.000 0.907 106 Q HN 0.835 nan 8.270 nan 0.000 0.439 107 T N -5.228 109.327 114.554 0.003 0.000 2.990 107 T HA 0.309 4.648 4.350 -0.018 0.000 0.249 107 T C 1.328 176.034 174.700 0.011 0.000 1.039 107 T CA 0.833 62.937 62.100 0.007 0.000 1.036 107 T CB 0.742 69.612 68.868 0.004 0.000 0.994 107 T HN 0.466 nan 8.240 nan 0.000 0.489 108 G N 1.798 110.604 108.800 0.010 0.000 2.225 108 G HA2 -0.228 3.722 3.960 -0.018 0.000 0.254 108 G HA3 -0.228 3.722 3.960 -0.018 0.000 0.254 108 G C -0.047 174.861 174.900 0.014 0.000 0.988 108 G CA 0.024 45.132 45.100 0.012 0.000 0.625 108 G HN 0.652 nan 8.290 nan 0.000 0.527 109 N N 0.603 119.311 118.700 0.015 0.000 2.443 109 N HA 0.454 5.184 4.740 -0.018 0.000 0.295 109 N C -0.285 175.236 175.510 0.018 0.000 1.076 109 N CA -0.522 52.538 53.050 0.018 0.000 0.919 109 N CB 1.264 39.764 38.487 0.020 0.000 1.176 109 N HN -0.042 nan 8.380 nan 0.000 0.487 110 K N 1.224 121.639 120.400 0.024 0.000 2.322 110 K HA 0.252 4.561 4.320 -0.018 0.000 0.283 110 K C -0.739 175.885 176.600 0.041 0.000 1.042 110 K CA -0.306 56.002 56.287 0.035 0.000 0.958 110 K CB 0.572 33.096 32.500 0.041 0.000 0.984 110 K HN 0.272 nan 8.250 nan 0.000 0.473 111 V N 4.764 124.703 119.914 0.042 0.000 2.384 111 V HA 0.163 4.273 4.120 -0.018 0.000 0.287 111 V C 0.243 176.385 176.094 0.080 0.000 1.020 111 V CA -0.839 61.486 62.300 0.042 0.000 0.850 111 V CB 1.142 32.966 31.823 0.002 0.000 0.987 111 V HN 0.642 nan 8.190 nan 0.000 0.436 112 H N 3.418 122.491 119.070 0.004 0.000 2.473 112 H HA 0.682 5.227 4.556 -0.018 0.000 0.327 112 H C -0.216 175.121 175.328 0.015 0.000 1.105 112 H CA -0.297 55.758 56.048 0.012 0.000 1.280 112 H CB 1.898 31.672 29.762 0.021 0.000 1.450 112 H HN 0.772 nan 8.280 nan 0.000 0.492 113 A N 6.152 128.719 122.820 -0.422 0.000 2.305 113 A HA 0.546 4.856 4.320 -0.018 0.000 0.322 113 A C -0.529 176.911 177.584 -0.240 0.000 1.187 113 A CA -0.626 51.263 52.037 -0.247 0.000 0.825 113 A CB 0.445 19.324 19.000 -0.201 0.000 1.164 113 A HN 0.690 nan 8.150 nan 0.000 0.498 114 I N 1.796 122.344 120.570 -0.035 0.000 2.478 114 I HA 0.227 4.386 4.170 -0.018 0.000 0.287 114 I C -0.035 176.106 176.117 0.040 0.000 1.042 114 I CA -0.392 60.934 61.300 0.045 0.000 1.067 114 I CB 2.028 40.127 38.000 0.164 0.000 1.233 114 I HN 0.806 nan 8.210 nan 0.000 0.431 115 Q N 4.957 124.772 119.800 0.025 0.000 2.297 115 Q HA 0.281 4.610 4.340 -0.018 0.000 0.267 115 Q C -1.240 174.791 176.000 0.053 0.000 1.006 115 Q CA 0.244 56.062 55.803 0.026 0.000 0.896 115 Q CB 1.201 29.948 28.738 0.015 0.000 1.186 115 Q HN 0.751 nan 8.270 nan 0.000 0.392 116 C N 4.477 123.812 119.300 0.057 0.000 2.871 116 C HA 0.250 4.700 4.460 -0.018 0.000 0.378 116 C C -1.429 173.604 174.990 0.071 0.000 1.052 116 C CA -0.840 58.226 59.018 0.080 0.000 1.250 116 C CB 1.604 29.424 27.740 0.133 0.000 1.689 116 C HN 0.906 nan 8.230 nan 0.000 0.506 117 D N 3.189 123.632 120.400 0.071 0.000 2.347 117 D HA 0.215 4.845 4.640 -0.018 0.000 0.235 117 D C 1.328 177.694 176.300 0.111 0.000 1.149 117 D CA -0.029 54.016 54.000 0.075 0.000 0.850 117 D CB 1.729 42.568 40.800 0.065 0.000 1.061 117 D HN 0.616 nan 8.370 nan 0.000 0.487 118 V N 3.375 123.362 119.914 0.122 0.000 2.913 118 V HA -0.140 3.970 4.120 -0.018 0.000 0.260 118 V C 1.898 178.148 176.094 0.259 0.000 1.098 118 V CA 1.147 63.554 62.300 0.178 0.000 1.121 118 V CB -0.828 31.084 31.823 0.148 0.000 0.714 118 V HN 0.568 nan 8.190 nan 0.000 0.487 119 R N 1.288 121.916 120.500 0.212 0.000 2.313 119 R HA 0.128 4.457 4.340 -0.018 0.000 0.199 119 R C 0.030 176.531 176.300 0.336 0.000 0.958 119 R CA 0.769 57.048 56.100 0.299 0.000 1.047 119 R CB -0.434 29.969 30.300 0.171 0.000 0.955 119 R HN 0.594 nan 8.270 nan 0.000 0.481 120 D N 1.132 121.653 120.400 0.201 0.000 2.414 120 D HA 0.260 4.890 4.640 -0.018 0.000 0.232 120 D C -1.895 174.382 176.300 -0.038 0.000 1.070 120 D CA -2.562 51.478 54.000 0.067 0.000 0.839 120 D CB 2.079 42.909 40.800 0.050 0.000 1.079 120 D HN -0.186 nan 8.370 nan 0.000 0.521 121 P HA -0.084 nan 4.420 nan 0.000 0.218 121 P C -0.148 177.056 177.300 -0.161 0.000 1.148 121 P CA 0.735 63.604 63.100 -0.386 0.000 0.822 121 P CB 0.198 31.543 31.700 -0.592 0.000 0.784 125 Q N 1.143 120.935 119.800 -0.014 0.000 2.096 125 Q HA -0.235 4.095 4.340 -0.018 0.000 0.204 125 Q C 1.771 177.752 176.000 -0.031 0.000 0.982 125 Q CA 2.703 58.489 55.803 -0.029 0.000 0.850 125 Q CB -0.117 28.598 28.738 -0.037 0.000 0.901 125 Q HN 0.828 nan 8.270 nan 0.000 0.422 126 N N -0.969 117.719 118.700 -0.019 0.000 2.084 126 N HA -0.136 4.593 4.740 -0.018 0.000 0.190 126 N C 1.709 177.210 175.510 -0.014 0.000 1.030 126 N CA 1.649 54.691 53.050 -0.014 0.000 0.849 126 N CB -0.110 38.378 38.487 0.002 0.000 1.012 126 N HN 0.181 nan 8.380 nan 0.000 0.423 127 T N 0.599 115.153 114.554 0.001 0.000 2.720 127 T HA -0.088 4.251 4.350 -0.018 0.000 0.268 127 T C 2.106 176.752 174.700 -0.090 0.000 1.037 127 T CA 0.854 62.961 62.100 0.010 0.000 1.144 127 T CB -0.209 68.708 68.868 0.081 0.000 0.864 127 T HN 0.018 nan 8.240 nan 0.000 0.444 128 V N 0.849 120.678 119.914 -0.142 0.000 2.453 128 V HA -0.118 3.991 4.120 -0.018 0.000 0.247 128 V C 2.653 178.644 176.094 -0.171 0.000 1.048 128 V CA 1.620 63.783 62.300 -0.229 0.000 1.049 128 V CB -0.730 30.983 31.823 -0.183 0.000 0.672 128 V HN 0.447 nan 8.190 nan 0.000 0.457 129 S N -0.396 115.238 115.700 -0.111 0.000 2.353 129 S HA -0.308 4.152 4.470 -0.018 0.000 0.222 129 S C 2.118 176.660 174.600 -0.098 0.000 1.035 129 S CA 2.315 60.458 58.200 -0.096 0.000 1.025 129 S CB -0.260 62.904 63.200 -0.061 0.000 0.902 129 S HN 0.731 nan 8.310 nan 0.000 0.440 130 E N 0.077 120.237 120.200 -0.067 0.000 2.077 130 E HA -0.187 4.153 4.350 -0.018 0.000 0.193 130 E C 2.168 178.721 176.600 -0.079 0.000 0.989 130 E CA 1.370 57.740 56.400 -0.050 0.000 0.800 130 E CB -0.327 29.381 29.700 0.013 0.000 0.746 130 E HN 0.479 nan 8.360 nan 0.000 0.452 131 L N 1.082 122.250 121.223 -0.093 0.000 2.021 131 L HA -0.222 4.108 4.340 -0.018 0.000 0.215 131 L C 2.101 178.877 176.870 -0.156 0.000 1.074 131 L CA 1.901 56.673 54.840 -0.114 0.000 0.760 131 L CB -0.434 41.478 42.059 -0.246 0.000 0.889 131 L HN 0.242 nan 8.230 nan 0.000 0.433 132 I N -0.920 119.522 120.570 -0.214 0.000 2.493 132 I HA -0.231 3.928 4.170 -0.018 0.000 0.254 132 I C 2.388 178.381 176.117 -0.207 0.000 1.160 132 I CA 1.113 62.240 61.300 -0.289 0.000 1.445 132 I CB -0.300 37.448 38.000 -0.420 0.000 1.086 132 I HN 0.293 nan 8.210 nan 0.000 0.433 133 K N 0.216 120.524 120.400 -0.154 0.000 2.076 133 K HA -0.073 4.237 4.320 -0.018 0.000 0.204 133 K C 1.992 178.516 176.600 -0.126 0.000 1.051 133 K CA 1.508 57.722 56.287 -0.122 0.000 0.949 133 K CB -0.006 32.436 32.500 -0.098 0.000 0.726 133 K HN 0.296 nan 8.250 nan 0.000 0.443 134 V N -2.910 116.909 119.914 -0.158 0.000 3.235 134 V HA 0.204 4.313 4.120 -0.018 0.000 0.259 134 V C 1.399 177.407 176.094 -0.144 0.000 1.133 134 V CA 1.308 63.486 62.300 -0.204 0.000 1.128 134 V CB 0.426 31.998 31.823 -0.419 0.000 0.757 134 V HN 0.193 nan 8.190 nan 0.000 0.469 135 A N -0.788 121.966 122.820 -0.110 0.000 1.895 135 A HA 0.726 5.035 4.320 -0.018 0.000 0.198 135 A C 1.303 178.851 177.584 -0.060 0.000 1.709 135 A CA 0.935 52.932 52.037 -0.065 0.000 1.194 135 A CB 0.478 19.458 19.000 -0.033 0.000 1.260 135 A HN 1.878 nan 8.150 nan 0.000 0.441 136 G N -1.074 107.664 108.800 -0.104 0.000 2.462 136 G HA2 0.142 4.092 3.960 -0.018 0.000 0.685 136 G HA3 0.142 4.092 3.960 -0.018 0.000 0.685 136 G C -0.889 173.920 174.900 -0.152 0.000 1.295 136 G CA -0.401 44.628 45.100 -0.119 0.000 0.941 136 G HN 0.766 nan 8.290 nan 0.000 0.554 137 H N 1.756 120.796 119.070 -0.051 0.000 3.034 137 H HA 0.365 4.910 4.556 -0.018 0.000 0.324 137 H C -1.512 173.783 175.328 -0.056 0.000 1.015 137 H CA 0.762 56.774 56.048 -0.060 0.000 1.429 137 H CB 0.539 30.268 29.762 -0.054 0.000 1.429 137 H HN 0.474 nan 8.280 nan 0.000 0.585 138 P HA 0.024 nan 4.420 nan 0.000 0.275 138 P C -0.483 176.803 177.300 -0.022 0.000 1.227 138 P CA -0.268 62.823 63.100 -0.015 0.000 0.781 138 P CB 1.069 32.731 31.700 -0.064 0.000 0.906 139 N N 1.126 119.816 118.700 -0.016 0.000 2.388 139 N HA 0.171 4.901 4.740 -0.018 0.000 0.176 139 N C 0.189 175.658 175.510 -0.068 0.000 1.062 139 N CA 0.378 53.415 53.050 -0.021 0.000 0.895 139 N CB 0.119 38.621 38.487 0.025 0.000 1.018 139 N HN 0.380 nan 8.380 nan 0.000 0.456 140 I N 1.006 121.522 120.570 -0.089 0.000 2.512 140 I HA 0.305 4.464 4.170 -0.018 0.000 0.287 140 I C -1.270 174.736 176.117 -0.185 0.000 1.069 140 I CA -0.845 60.379 61.300 -0.127 0.000 1.056 140 I CB 2.467 40.437 38.000 -0.050 0.000 1.229 140 I HN -0.294 nan 8.210 nan 0.000 0.429 141 V N 7.390 127.091 119.914 -0.355 0.000 2.407 141 V HA 0.477 4.586 4.120 -0.018 0.000 0.291 141 V C -0.159 175.843 176.094 -0.153 0.000 1.018 141 V CA -0.385 61.740 62.300 -0.292 0.000 0.842 141 V CB 1.925 33.316 31.823 -0.721 0.000 0.996 141 V HN 0.478 nan 8.190 nan 0.000 0.426 142 I N 4.749 125.276 120.570 -0.072 0.000 2.354 142 I HA 0.389 4.549 4.170 -0.018 0.000 0.286 142 I C 0.043 176.141 176.117 -0.032 0.000 1.007 142 I CA -0.314 60.953 61.300 -0.054 0.000 1.167 142 I CB 1.223 39.165 38.000 -0.098 0.000 1.320 142 I HN 0.500 nan 8.210 nan 0.000 0.458 143 N N 5.447 124.174 118.700 0.045 0.000 2.439 143 N HA 0.090 4.820 4.740 -0.018 0.000 0.243 143 N C 0.281 175.792 175.510 0.001 0.000 1.088 143 N CA 0.145 53.228 53.050 0.055 0.000 0.940 143 N CB 0.984 39.550 38.487 0.132 0.000 1.180 143 N HN 0.633 nan 8.380 nan 0.000 0.505 144 N N 1.145 119.821 118.700 -0.040 0.000 2.211 144 N HA 0.071 4.801 4.740 -0.018 0.000 0.216 144 N C -0.139 175.337 175.510 -0.056 0.000 1.240 144 N CA -0.268 52.748 53.050 -0.056 0.000 0.895 144 N CB 0.447 38.886 38.487 -0.080 0.000 1.102 144 N HN 0.383 nan 8.380 nan 0.000 0.498 145 A N 0.665 123.453 122.820 -0.054 0.000 2.548 145 A HA 0.554 4.864 4.320 -0.018 0.000 0.247 145 A C 0.220 177.777 177.584 -0.046 0.000 1.067 145 A CA 0.538 52.546 52.037 -0.048 0.000 0.757 145 A CB -0.288 18.694 19.000 -0.031 0.000 0.996 145 A HN 0.474 nan 8.150 nan 0.000 0.504 146 A N 1.767 124.552 122.820 -0.059 0.000 2.593 146 A HA 0.925 5.234 4.320 -0.018 0.000 0.290 146 A C -0.076 177.447 177.584 -0.102 0.000 1.126 146 A CA -0.107 51.885 52.037 -0.075 0.000 0.695 146 A CB 1.236 20.193 19.000 -0.072 0.000 1.290 146 A HN 2.110 nan 8.150 nan 0.000 0.414 147 G N -0.158 108.555 108.800 -0.145 0.000 2.612 147 G HA2 0.568 4.518 3.960 -0.018 0.000 0.298 147 G HA3 0.568 4.518 3.960 -0.018 0.000 0.298 147 G C -1.661 173.065 174.900 -0.290 0.000 1.336 147 G CA -0.532 44.427 45.100 -0.234 0.000 0.953 147 G HN 0.871 nan 8.290 nan 0.000 0.482 148 N N -0.650 117.816 118.700 -0.390 0.000 2.367 148 N HA 0.611 5.340 4.740 -0.018 0.000 0.278 148 N C -1.901 173.339 175.510 -0.450 0.000 1.117 148 N CA -0.723 52.128 53.050 -0.333 0.000 0.867 148 N CB 1.682 40.107 38.487 -0.104 0.000 1.649 148 N HN 0.300 nan 8.380 nan 0.000 0.479 149 F N 1.946 121.883 119.950 -0.021 0.000 2.507 149 F HA 0.563 5.079 4.527 -0.018 0.000 0.325 149 F C 0.267 176.063 175.800 -0.006 0.000 1.116 149 F CA -0.904 57.091 58.000 -0.009 0.000 0.930 149 F CB 1.571 40.567 39.000 -0.008 0.000 1.146 149 F HN 0.211 nan 8.300 nan 0.000 0.447 150 I N 2.999 123.683 120.570 0.190 0.000 2.312 150 I HA 0.372 4.531 4.170 -0.018 0.000 0.291 150 I C -0.074 176.129 176.117 0.144 0.000 1.031 150 I CA 0.114 61.490 61.300 0.127 0.000 1.293 150 I CB 0.999 39.037 38.000 0.063 0.000 1.403 150 I HN 0.545 nan 8.210 nan 0.000 0.484 151 S N 7.603 123.413 115.700 0.183 0.000 2.556 151 S HA 0.473 4.933 4.470 -0.018 0.000 0.280 151 S C -2.899 171.867 174.600 0.277 0.000 1.141 151 S CA -1.149 57.155 58.200 0.172 0.000 0.883 151 S CB 1.843 65.097 63.200 0.090 0.000 1.103 151 S HN 0.137 nan 8.310 nan 0.000 0.453 152 P HA 0.151 nan 4.420 nan 0.000 0.262 152 P C 0.661 178.012 177.300 0.085 0.000 1.182 152 P CA 0.131 63.382 63.100 0.252 0.000 0.761 152 P CB 0.311 32.147 31.700 0.225 0.000 0.795 153 T N 1.504 116.055 114.554 -0.005 0.000 2.867 153 T HA -0.139 4.200 4.350 -0.018 0.000 0.268 153 T C 1.414 176.142 174.700 0.047 0.000 1.057 153 T CA 1.214 63.336 62.100 0.036 0.000 1.136 153 T CB -0.294 68.586 68.868 0.019 0.000 0.874 153 T HN 0.589 nan 8.240 nan 0.000 0.466 154 E N 1.832 122.045 120.200 0.020 0.000 2.418 154 E HA -0.132 4.207 4.350 -0.018 0.000 0.197 154 E C 1.548 178.158 176.600 0.017 0.000 1.026 154 E CA 0.638 57.047 56.400 0.015 0.000 0.862 154 E CB -0.208 29.496 29.700 0.006 0.000 0.799 154 E HN 0.489 nan 8.360 nan 0.000 0.518 155 R N 0.804 121.318 120.500 0.023 0.000 2.317 155 R HA 0.310 4.639 4.340 -0.018 0.000 0.208 155 R C 0.663 176.955 176.300 -0.014 0.000 0.914 155 R CA -0.082 56.021 56.100 0.005 0.000 1.060 155 R CB 0.161 30.465 30.300 0.008 0.000 1.015 155 R HN 0.134 nan 8.270 nan 0.000 0.498 156 L N 2.299 123.530 121.223 0.012 0.000 2.349 156 L HA 0.141 4.470 4.340 -0.018 0.000 0.275 156 L C 0.874 177.759 176.870 0.025 0.000 1.115 156 L CA -0.425 54.421 54.840 0.010 0.000 0.820 156 L CB 1.295 43.419 42.059 0.109 0.000 1.135 156 L HN 0.072 nan 8.230 nan 0.000 0.445 157 S N 2.224 117.924 115.700 0.001 0.000 2.632 157 S HA 0.338 4.797 4.470 -0.018 0.000 0.267 157 S C -1.862 172.783 174.600 0.076 0.000 1.276 157 S CA -1.155 57.057 58.200 0.020 0.000 0.998 157 S CB 1.207 64.407 63.200 0.000 0.000 0.953 157 S HN 0.404 nan 8.310 nan 0.000 0.547 158 P HA -0.111 nan 4.420 nan 0.000 0.216 158 P C 1.261 178.647 177.300 0.143 0.000 1.153 158 P CA 1.412 64.557 63.100 0.074 0.000 0.858 158 P CB -0.149 31.561 31.700 0.017 0.000 0.789 159 N N -0.594 118.170 118.700 0.106 0.000 2.166 159 N HA -0.148 4.582 4.740 -0.018 0.000 0.186 159 N C 1.613 177.225 175.510 0.169 0.000 1.019 159 N CA 1.403 54.526 53.050 0.121 0.000 0.856 159 N CB -0.729 37.806 38.487 0.080 0.000 0.993 159 N HN -0.029 nan 8.380 nan 0.000 0.426 160 A N 0.244 123.151 122.820 0.144 0.000 1.902 160 A HA -0.171 4.138 4.320 -0.018 0.000 0.217 160 A C 2.108 179.893 177.584 0.335 0.000 1.181 160 A CA 1.327 53.468 52.037 0.174 0.000 0.623 160 A CB -1.317 17.619 19.000 -0.106 0.000 0.818 160 A HN 0.682 nan 8.150 nan 0.000 0.443 161 W N 1.047 122.419 121.300 0.119 0.000 2.354 161 W HA -0.168 4.480 4.660 -0.020 0.000 0.315 161 W C 2.053 178.633 176.519 0.102 0.000 1.206 161 W CA 2.165 59.578 57.345 0.114 0.000 1.290 161 W CB -0.512 28.983 29.460 0.058 0.000 1.152 161 W HN 0.389 nan 8.180 nan 0.000 0.489 162 K N -0.236 120.438 120.400 0.456 0.000 2.103 162 K HA -0.169 4.141 4.320 -0.018 0.000 0.207 162 K C 2.009 178.715 176.600 0.177 0.000 1.048 162 K CA 2.162 58.642 56.287 0.322 0.000 0.930 162 K CB -0.261 32.375 32.500 0.227 0.000 0.716 162 K HN -0.021 nan 8.250 nan 0.000 0.444 163 T N 1.973 116.628 114.554 0.169 0.000 2.652 163 T HA -0.150 4.190 4.350 -0.018 0.000 0.267 163 T C 1.769 176.487 174.700 0.029 0.000 1.039 163 T CA 1.425 63.596 62.100 0.118 0.000 1.153 163 T CB -0.100 68.878 68.868 0.183 0.000 0.863 163 T HN 0.123 nan 8.240 nan 0.000 0.428 164 I N 1.652 122.210 120.570 -0.020 0.000 2.163 164 I HA -0.141 4.019 4.170 -0.018 0.000 0.243 164 I C 2.653 178.694 176.117 -0.127 0.000 1.085 164 I CA 1.539 62.752 61.300 -0.144 0.000 1.347 164 I CB -1.968 35.891 38.000 -0.235 0.000 1.044 164 I HN 0.269 nan 8.210 nan 0.000 0.408 165 T N 0.845 115.334 114.554 -0.108 0.000 2.708 165 T HA -0.170 4.169 4.350 -0.018 0.000 0.266 165 T C 1.559 176.242 174.700 -0.030 0.000 1.037 165 T CA 1.622 63.695 62.100 -0.046 0.000 1.146 165 T CB -0.239 68.682 68.868 0.087 0.000 0.865 165 T HN 0.272 nan 8.240 nan 0.000 0.435 166 D N 0.882 121.285 120.400 0.006 0.000 2.104 166 D HA -0.025 4.604 4.640 -0.018 0.000 0.194 166 D C 2.092 178.376 176.300 -0.026 0.000 0.994 166 D CA 0.881 54.883 54.000 0.005 0.000 0.830 166 D CB -0.371 40.468 40.800 0.064 0.000 0.959 166 D HN 0.368 nan 8.370 nan 0.000 0.452 167 I N 0.171 120.727 120.570 -0.022 0.000 2.202 167 I HA -0.208 3.951 4.170 -0.018 0.000 0.242 167 I C 2.409 178.496 176.117 -0.050 0.000 1.091 167 I CA 0.658 61.942 61.300 -0.026 0.000 1.368 167 I CB -0.142 37.831 38.000 -0.044 0.000 1.058 167 I HN -0.107 nan 8.210 nan 0.000 0.410 168 V N 0.273 120.143 119.914 -0.072 0.000 2.273 168 V HA -0.191 3.919 4.120 -0.018 0.000 0.242 168 V C 2.117 178.163 176.094 -0.079 0.000 1.035 168 V CA 1.494 63.750 62.300 -0.073 0.000 1.013 168 V CB -0.419 31.354 31.823 -0.084 0.000 0.652 168 V HN 0.302 nan 8.190 nan 0.000 0.452 169 L N 0.404 121.569 121.223 -0.097 0.000 2.062 169 L HA 0.081 4.410 4.340 -0.018 0.000 0.202 169 L C 2.169 178.915 176.870 -0.206 0.000 1.079 169 L CA 1.772 56.542 54.840 -0.116 0.000 0.755 169 L CB -1.101 40.906 42.059 -0.088 0.000 0.913 169 L HN 0.223 nan 8.230 nan 0.000 0.445 170 N N 0.446 118.975 118.700 -0.285 0.000 2.104 170 N HA -0.134 4.595 4.740 -0.018 0.000 0.190 170 N C 1.775 176.820 175.510 -0.775 0.000 1.024 170 N CA 1.464 54.123 53.050 -0.652 0.000 0.853 170 N CB -0.920 37.205 38.487 -0.604 0.000 1.008 170 N HN 0.551 nan 8.380 nan 0.000 0.424 171 G N 0.174 108.791 108.800 -0.305 0.000 2.446 171 G HA2 -0.255 3.694 3.960 -0.018 0.000 0.217 171 G HA3 -0.255 3.694 3.960 -0.018 0.000 0.217 171 G C 1.635 176.533 174.900 -0.003 0.000 1.168 171 G CA 1.564 46.626 45.100 -0.064 0.000 0.771 171 G HN 0.281 nan 8.290 nan 0.000 0.551 172 T N 1.514 116.047 114.554 -0.034 0.000 2.746 172 T HA 0.049 4.388 4.350 -0.018 0.000 0.267 172 T C 2.827 177.555 174.700 0.047 0.000 1.039 172 T CA 1.531 63.655 62.100 0.040 0.000 1.142 172 T CB -0.396 68.486 68.868 0.022 0.000 0.866 172 T HN 0.385 nan 8.240 nan 0.000 0.444 173 A N 0.968 123.739 122.820 -0.081 0.000 1.883 173 A HA -0.048 4.261 4.320 -0.018 0.000 0.217 173 A C 2.063 179.722 177.584 0.124 0.000 1.186 173 A CA 1.454 53.456 52.037 -0.058 0.000 0.624 173 A CB -1.132 17.753 19.000 -0.192 0.000 0.822 173 A HN 0.581 nan 8.150 nan 0.000 0.444 174 F N -0.312 119.690 119.950 0.087 0.000 2.102 174 F HA -0.200 4.317 4.527 -0.017 0.000 0.298 174 F C 2.480 178.355 175.800 0.125 0.000 1.105 174 F CA 0.962 59.018 58.000 0.093 0.000 1.239 174 F CB -0.369 38.677 39.000 0.078 0.000 0.991 174 F HN 0.049 nan 8.300 nan 0.000 0.474 175 V N -0.202 119.916 119.914 0.341 0.000 2.295 175 V HA -0.294 3.815 4.120 -0.018 0.000 0.246 175 V C 2.210 178.504 176.094 0.333 0.000 1.049 175 V CA 2.395 64.877 62.300 0.302 0.000 1.024 175 V CB -0.992 31.033 31.823 0.338 0.000 0.648 175 V HN 0.393 nan 8.190 nan 0.000 0.447 176 T N 0.053 114.824 114.554 0.362 0.000 2.746 176 T HA -0.115 4.224 4.350 -0.018 0.000 0.267 176 T C 1.930 176.877 174.700 0.411 0.000 1.039 176 T CA 1.320 63.682 62.100 0.438 0.000 1.142 176 T CB -0.260 68.788 68.868 0.300 0.000 0.866 176 T HN 0.242 nan 8.240 nan 0.000 0.444 177 L N 0.546 121.966 121.223 0.329 0.000 2.012 177 L HA -0.153 4.176 4.340 -0.018 0.000 0.210 177 L C 2.778 179.801 176.870 0.255 0.000 1.073 177 L CA 1.744 56.782 54.840 0.331 0.000 0.748 177 L CB -0.309 41.915 42.059 0.275 0.000 0.891 177 L HN 0.277 nan 8.230 nan 0.000 0.431 178 E N 0.357 120.680 120.200 0.204 0.000 2.046 178 E HA -0.159 4.181 4.350 -0.018 0.000 0.190 178 E C 2.076 178.734 176.600 0.095 0.000 0.982 178 E CA 1.109 57.577 56.400 0.114 0.000 0.800 178 E CB -0.112 29.633 29.700 0.075 0.000 0.756 178 E HN 0.419 nan 8.360 nan 0.000 0.449 179 I N 0.174 120.833 120.570 0.148 0.000 2.226 179 I HA -0.172 3.987 4.170 -0.018 0.000 0.245 179 I C 2.366 178.587 176.117 0.172 0.000 1.100 179 I CA 1.185 62.571 61.300 0.143 0.000 1.374 179 I CB -0.769 37.348 38.000 0.194 0.000 1.057 179 I HN 0.279 nan 8.210 nan 0.000 0.413 180 G N 1.062 110.009 108.800 0.245 0.000 2.491 180 G HA2 -0.277 3.672 3.960 -0.018 0.000 0.218 180 G HA3 -0.277 3.672 3.960 -0.018 0.000 0.218 180 G C 1.738 176.477 174.900 -0.269 0.000 1.180 180 G CA 0.788 45.880 45.100 -0.014 0.000 0.774 180 G HN 0.307 nan 8.290 nan 0.000 0.562 181 K N -0.283 120.039 120.400 -0.130 0.000 2.063 181 K HA -0.116 4.194 4.320 -0.018 0.000 0.208 181 K C 2.800 179.313 176.600 -0.145 0.000 1.048 181 K CA 1.421 57.614 56.287 -0.156 0.000 0.928 181 K CB -0.084 32.390 32.500 -0.044 0.000 0.713 181 K HN 0.194 nan 8.250 nan 0.000 0.442 182 Q N 0.424 120.187 119.800 -0.061 0.000 2.119 182 Q HA -0.081 4.249 4.340 -0.018 0.000 0.201 182 Q C 2.193 178.171 176.000 -0.036 0.000 0.972 182 Q CA 1.170 56.970 55.803 -0.005 0.000 0.847 182 Q CB -0.087 28.689 28.738 0.062 0.000 0.903 182 Q HN 0.383 nan 8.270 nan 0.000 0.433 183 L N -0.193 120.983 121.223 -0.078 0.000 2.109 183 L HA -0.103 4.227 4.340 -0.018 0.000 0.207 183 L C 2.316 179.034 176.870 -0.253 0.000 1.086 183 L CA 0.578 55.335 54.840 -0.138 0.000 0.760 183 L CB -0.330 41.695 42.059 -0.056 0.000 0.910 183 L HN 0.145 nan 8.230 nan 0.000 0.437 184 I N -0.136 120.203 120.570 -0.385 0.000 2.252 184 I HA -0.303 3.857 4.170 -0.018 0.000 0.245 184 I C 2.715 178.642 176.117 -0.317 0.000 1.102 184 I CA 1.311 62.289 61.300 -0.537 0.000 1.385 184 I CB -0.259 37.222 38.000 -0.866 0.000 1.064 184 I HN 0.208 nan 8.210 nan 0.000 0.414 185 K N 1.175 121.434 120.400 -0.235 0.000 2.057 185 K HA -0.156 4.153 4.320 -0.018 0.000 0.207 185 K C 1.968 178.483 176.600 -0.142 0.000 1.049 185 K CA 1.601 57.798 56.287 -0.150 0.000 0.931 185 K CB -0.072 32.369 32.500 -0.097 0.000 0.714 185 K HN 0.318 nan 8.250 nan 0.000 0.440 186 A N 0.575 123.278 122.820 -0.195 0.000 2.238 186 A HA -0.020 4.290 4.320 -0.018 0.000 0.208 186 A C 0.140 177.590 177.584 -0.223 0.000 1.177 186 A CA 0.355 52.233 52.037 -0.265 0.000 0.804 186 A CB -0.121 18.508 19.000 -0.617 0.000 0.823 186 A HN 0.519 nan 8.150 nan 0.000 0.482 187 Q N -0.751 118.943 119.800 -0.177 0.000 2.453 187 Q HA -0.200 4.129 4.340 -0.018 0.000 0.294 187 Q C -0.806 175.129 176.000 -0.108 0.000 1.295 187 Q CA 1.148 56.883 55.803 -0.113 0.000 0.853 187 Q CB -1.538 27.159 28.738 -0.068 0.000 1.193 187 Q HN 0.760 nan 8.270 nan 0.000 0.461 188 K N -0.395 119.916 120.400 -0.148 0.000 2.281 188 K HA 0.767 5.076 4.320 -0.018 0.000 0.242 188 K C 0.411 176.985 176.600 -0.045 0.000 0.971 188 K CA -0.286 55.937 56.287 -0.107 0.000 0.834 188 K CB 1.882 34.282 32.500 -0.167 0.000 1.181 188 K HN 0.123 nan 8.250 nan 0.000 0.435 189 G N -0.179 108.621 108.800 0.000 0.000 2.820 189 G HA2 0.840 4.789 3.960 -0.018 0.000 0.291 189 G HA3 0.840 4.789 3.960 -0.018 0.000 0.291 189 G C -1.371 173.559 174.900 0.049 0.000 1.323 189 G CA -0.711 44.421 45.100 0.053 0.000 1.055 189 G HN 0.668 nan 8.290 nan 0.000 0.520 190 A N -1.993 120.876 122.820 0.081 0.000 2.567 190 A HA 0.792 5.102 4.320 -0.018 0.000 0.291 190 A C -0.862 176.734 177.584 0.020 0.000 1.048 190 A CA 0.064 52.107 52.037 0.011 0.000 0.661 190 A CB 0.674 19.619 19.000 -0.091 0.000 1.288 190 A HN 2.192 nan 8.150 nan 0.000 0.424 191 A N 0.505 123.280 122.820 -0.075 0.000 2.260 191 A HA 0.753 5.062 4.320 -0.018 0.000 0.314 191 A C -1.079 176.392 177.584 -0.189 0.000 1.257 191 A CA -0.196 51.801 52.037 -0.066 0.000 0.871 191 A CB -0.231 18.746 19.000 -0.038 0.000 1.166 191 A HN 0.838 nan 8.150 nan 0.000 0.522 192 F N 1.647 121.394 119.950 -0.339 0.000 2.422 192 F HA 0.638 5.157 4.527 -0.013 0.000 0.333 192 F C -0.087 175.635 175.800 -0.131 0.000 1.095 192 F CA -0.742 57.078 58.000 -0.300 0.000 1.038 192 F CB 2.027 40.622 39.000 -0.675 0.000 1.156 192 F HN 0.447 nan 8.300 nan 0.000 0.483 193 L N 2.163 123.453 121.223 0.111 0.000 2.438 193 L HA 0.624 4.953 4.340 -0.018 0.000 0.270 193 L C -0.959 175.974 176.870 0.104 0.000 0.972 193 L CA -0.044 54.848 54.840 0.085 0.000 0.831 193 L CB 1.961 44.027 42.059 0.012 0.000 1.273 193 L HN 0.445 nan 8.230 nan 0.000 0.405 194 S N 5.564 121.328 115.700 0.106 0.000 2.454 194 S HA 0.665 5.125 4.470 -0.018 0.000 0.306 194 S C -0.549 174.065 174.600 0.023 0.000 1.100 194 S CA -0.523 57.721 58.200 0.073 0.000 1.087 194 S CB 1.191 64.443 63.200 0.087 0.000 1.019 194 S HN 0.437 nan 8.310 nan 0.000 0.480 195 I N 4.372 124.940 120.570 -0.004 0.000 2.297 195 I HA 0.244 4.404 4.170 -0.018 0.000 0.291 195 I C 1.343 177.433 176.117 -0.045 0.000 1.033 195 I CA -0.089 61.195 61.300 -0.027 0.000 1.253 195 I CB 0.061 38.037 38.000 -0.040 0.000 1.396 195 I HN 0.770 nan 8.210 nan 0.000 0.476 196 T N 2.188 116.707 114.554 -0.058 0.000 1.878 196 T HA 0.478 4.818 4.350 -0.018 0.000 0.182 196 T C 0.461 175.058 174.700 -0.172 0.000 0.686 196 T CA -0.168 61.867 62.100 -0.108 0.000 1.483 196 T CB 1.324 70.132 68.868 -0.100 0.000 3.294 196 T HN 0.533 nan 8.240 nan 0.000 0.405 197 T N -0.693 113.721 114.554 -0.233 0.000 2.831 197 T HA 0.333 4.673 4.350 -0.018 0.000 0.333 197 T C 0.686 175.216 174.700 -0.283 0.000 1.684 197 T CA -0.167 61.730 62.100 -0.339 0.000 1.049 197 T CB 0.799 69.204 68.868 -0.772 0.000 1.518 197 T HN 0.756 nan 8.240 nan 0.000 0.491 198 I N 1.459 121.922 120.570 -0.177 0.000 2.454 198 I HA 0.008 4.168 4.170 -0.018 0.000 0.254 198 I C 1.724 177.825 176.117 -0.026 0.000 1.156 198 I CA 1.366 62.627 61.300 -0.064 0.000 1.433 198 I CB -0.630 37.372 38.000 0.003 0.000 1.082 198 I HN 0.734 nan 8.210 nan 0.000 0.432 199 Y N 0.829 121.134 120.300 0.008 0.000 2.529 199 Y HA 0.575 5.114 4.550 -0.017 0.000 0.290 199 Y C 2.302 178.202 175.900 -0.001 0.000 1.177 199 Y CA -0.241 57.862 58.100 0.006 0.000 1.305 199 Y CB -1.040 37.425 38.460 0.010 0.000 1.047 199 Y HN 0.079 nan 8.280 nan 0.000 0.522 200 A N 1.078 123.826 122.820 -0.120 0.000 1.969 200 A HA -0.194 4.116 4.320 -0.018 0.000 0.218 200 A C 2.214 179.802 177.584 0.007 0.000 1.169 200 A CA 1.758 53.762 52.037 -0.054 0.000 0.635 200 A CB -0.564 18.363 19.000 -0.122 0.000 0.810 200 A HN 0.600 nan 8.150 nan 0.000 0.445 201 E N -0.586 119.618 120.200 0.007 0.000 2.190 201 E HA -0.091 4.249 4.350 -0.018 0.000 0.191 201 E C 1.845 178.467 176.600 0.037 0.000 0.978 201 E CA 1.451 57.861 56.400 0.016 0.000 0.839 201 E CB 0.027 29.732 29.700 0.008 0.000 0.787 201 E HN 0.639 nan 8.360 nan 0.000 0.473 202 T N -2.786 111.805 114.554 0.061 0.000 3.014 202 T HA 0.384 4.723 4.350 -0.018 0.000 0.250 202 T C 1.011 175.754 174.700 0.072 0.000 1.060 202 T CA 0.186 62.324 62.100 0.063 0.000 1.040 202 T CB 0.320 69.231 68.868 0.071 0.000 0.971 202 T HN 0.349 nan 8.240 nan 0.000 0.497 203 G N 0.502 109.365 108.800 0.105 0.000 2.846 203 G HA2 0.128 4.077 3.960 -0.018 0.000 0.660 203 G HA3 0.128 4.077 3.960 -0.018 0.000 0.660 203 G C -0.443 174.509 174.900 0.087 0.000 1.464 203 G CA -0.271 44.891 45.100 0.103 0.000 0.891 203 G HN 1.206 nan 8.290 nan 0.000 0.552 204 S N -0.685 115.018 115.700 0.006 0.000 2.548 204 S HA 0.709 5.169 4.470 -0.018 0.000 0.278 204 S C 0.523 175.047 174.600 -0.128 0.000 1.150 204 S CA 0.749 58.908 58.200 -0.068 0.000 0.907 204 S CB 0.910 64.009 63.200 -0.169 0.000 1.108 204 S HN 2.368 nan 8.310 nan 0.000 0.459 205 G N 1.854 110.574 108.800 -0.133 0.000 2.630 205 G HA2 0.402 4.351 3.960 -0.018 0.000 0.236 205 G HA3 0.402 4.351 3.960 -0.018 0.000 0.236 205 G C 0.201 174.962 174.900 -0.231 0.000 1.248 205 G CA 0.487 45.380 45.100 -0.344 0.000 0.844 205 G HN 1.230 nan 8.290 nan 0.000 0.588 206 F N -2.003 117.906 119.950 -0.069 0.000 2.590 206 F HA -0.279 4.238 4.527 -0.017 0.000 0.471 206 F C 1.397 177.133 175.800 -0.107 0.000 0.551 206 F CA 1.267 59.225 58.000 -0.071 0.000 1.228 206 F CB -1.600 37.360 39.000 -0.066 0.000 1.862 206 F HN 0.783 nan 8.300 nan 0.000 0.271 207 V N -3.362 116.494 119.914 -0.096 0.000 2.724 207 V HA 0.447 4.557 4.120 -0.018 0.000 0.341 207 V C 0.650 176.630 176.094 -0.190 0.000 1.254 207 V CA -0.125 62.063 62.300 -0.186 0.000 1.261 207 V CB -0.064 31.471 31.823 -0.480 0.000 1.445 207 V HN 0.061 nan 8.190 nan 0.000 0.652 208 V N 1.249 121.077 119.914 -0.143 0.000 2.307 208 V HA -0.021 4.089 4.120 -0.018 0.000 0.245 208 V C 0.489 176.362 176.094 -0.369 0.000 1.045 208 V CA 2.673 64.890 62.300 -0.138 0.000 1.024 208 V CB -1.167 30.674 31.823 0.030 0.000 0.651 208 V HN 0.563 nan 8.190 nan 0.000 0.449 209 P HA -0.137 nan 4.420 nan 0.000 0.218 209 P C 2.022 179.012 177.300 -0.516 0.000 1.149 209 P CA 1.931 64.288 63.100 -1.238 0.000 0.817 209 P CB -0.029 30.856 31.700 -1.358 0.000 0.785 210 S N -0.041 115.501 115.700 -0.263 0.000 2.356 210 S HA -0.119 4.340 4.470 -0.018 0.000 0.223 210 S C 2.120 176.770 174.600 0.082 0.000 1.032 210 S CA 1.394 59.561 58.200 -0.056 0.000 1.005 210 S CB -1.027 62.214 63.200 0.069 0.000 0.867 210 S HN 0.115 nan 8.310 nan 0.000 0.449 211 A N 0.810 123.725 122.820 0.158 0.000 1.908 211 A HA -0.039 4.270 4.320 -0.018 0.000 0.218 211 A C 2.434 180.066 177.584 0.081 0.000 1.181 211 A CA 2.202 54.385 52.037 0.243 0.000 0.627 211 A CB -1.152 17.970 19.000 0.202 0.000 0.818 211 A HN 0.597 nan 8.150 nan 0.000 0.445 212 S N -0.117 115.588 115.700 0.008 0.000 2.355 212 S HA 0.018 4.477 4.470 -0.018 0.000 0.222 212 S C 2.321 176.927 174.600 0.009 0.000 1.031 212 S CA 1.131 59.355 58.200 0.040 0.000 0.993 212 S CB -0.484 62.788 63.200 0.120 0.000 0.859 212 S HN 0.797 nan 8.310 nan 0.000 0.453 213 A N 2.005 124.796 122.820 -0.048 0.000 1.898 213 A HA -0.067 4.242 4.320 -0.018 0.000 0.216 213 A C 2.061 179.617 177.584 -0.048 0.000 1.181 213 A CA 1.121 53.126 52.037 -0.053 0.000 0.620 213 A CB -0.304 18.637 19.000 -0.099 0.000 0.819 213 A HN 0.243 nan 8.150 nan 0.000 0.442 214 K N -0.088 120.284 120.400 -0.047 0.000 2.097 214 K HA -0.013 4.297 4.320 -0.018 0.000 0.205 214 K C 2.244 178.814 176.600 -0.050 0.000 1.050 214 K CA 1.164 57.413 56.287 -0.063 0.000 0.938 214 K CB -0.559 31.876 32.500 -0.109 0.000 0.718 214 K HN 0.447 nan 8.250 nan 0.000 0.442 215 A N 1.223 124.028 122.820 -0.025 0.000 1.902 215 A HA -0.073 4.236 4.320 -0.018 0.000 0.217 215 A C 2.475 180.043 177.584 -0.026 0.000 1.181 215 A CA 1.976 54.003 52.037 -0.017 0.000 0.623 215 A CB -1.054 17.952 19.000 0.010 0.000 0.818 215 A HN 0.375 nan 8.150 nan 0.000 0.443 216 G N -0.518 108.268 108.800 -0.024 0.000 2.440 216 G HA2 -0.138 3.811 3.960 -0.018 0.000 0.218 216 G HA3 -0.138 3.811 3.960 -0.018 0.000 0.218 216 G C 1.513 176.378 174.900 -0.058 0.000 1.154 216 G CA 1.225 46.303 45.100 -0.038 0.000 0.767 216 G HN 0.311 nan 8.290 nan 0.000 0.552 217 V N 0.899 120.780 119.914 -0.054 0.000 2.332 217 V HA -0.199 3.910 4.120 -0.018 0.000 0.248 217 V C 2.736 178.800 176.094 -0.050 0.000 1.055 217 V CA 2.298 64.567 62.300 -0.052 0.000 1.038 217 V CB -0.456 31.344 31.823 -0.039 0.000 0.651 217 V HN 0.518 nan 8.190 nan 0.000 0.450 218 E N 0.405 120.578 120.200 -0.046 0.000 2.072 218 E HA -0.027 4.313 4.350 -0.018 0.000 0.191 218 E C 1.369 177.930 176.600 -0.064 0.000 0.985 218 E CA 0.826 57.200 56.400 -0.042 0.000 0.801 218 E CB -0.210 29.469 29.700 -0.034 0.000 0.750 218 E HN 0.644 nan 8.360 nan 0.000 0.452 222 K N 1.829 122.132 120.400 -0.162 0.000 2.097 222 K HA 0.110 4.419 4.320 -0.018 0.000 0.205 222 K C 1.853 178.332 176.600 -0.203 0.000 1.050 222 K CA 1.520 57.724 56.287 -0.137 0.000 0.938 222 K CB -0.150 32.292 32.500 -0.096 0.000 0.718 222 K HN 0.200 nan 8.250 nan 0.000 0.442 223 S N 1.474 117.015 115.700 -0.266 0.000 2.356 223 S HA -0.080 4.379 4.470 -0.018 0.000 0.223 223 S C 1.896 176.229 174.600 -0.445 0.000 1.032 223 S CA 1.126 59.139 58.200 -0.310 0.000 1.005 223 S CB -0.151 62.859 63.200 -0.317 0.000 0.867 223 S HN 0.199 nan 8.310 nan 0.000 0.449 224 L N 0.931 121.733 121.223 -0.702 0.000 2.270 224 L HA 0.072 4.402 4.340 -0.018 0.000 0.210 224 L C 2.717 179.244 176.870 -0.571 0.000 1.104 224 L CA 0.659 54.891 54.840 -1.014 0.000 0.804 224 L CB -0.692 40.259 42.059 -1.847 0.000 0.937 224 L HN 0.285 nan 8.230 nan 0.000 0.450 225 A N 0.736 123.350 122.820 -0.344 0.000 1.917 225 A HA -0.271 4.039 4.320 -0.018 0.000 0.219 225 A C 2.533 180.107 177.584 -0.017 0.000 1.182 225 A CA 2.204 54.260 52.037 0.031 0.000 0.633 225 A CB -0.649 18.366 19.000 0.026 0.000 0.819 225 A HN 0.411 nan 8.150 nan 0.000 0.448 226 A N -1.040 121.716 122.820 -0.106 0.000 1.854 226 A HA -0.107 4.202 4.320 -0.018 0.000 0.214 226 A C 2.071 179.618 177.584 -0.060 0.000 1.192 226 A CA 1.601 53.588 52.037 -0.082 0.000 0.611 226 A CB -0.533 18.404 19.000 -0.105 0.000 0.832 226 A HN 0.604 nan 8.150 nan 0.000 0.442 227 E N -1.745 118.379 120.200 -0.127 0.000 2.072 227 E HA -0.174 4.166 4.350 -0.018 0.000 0.191 227 E C 0.854 177.576 176.600 0.204 0.000 0.985 227 E CA 0.994 57.357 56.400 -0.062 0.000 0.801 227 E CB -0.052 29.487 29.700 -0.267 0.000 0.750 227 E HN 0.781 nan 8.360 nan 0.000 0.452 228 W N -0.144 121.153 121.300 -0.006 0.000 3.123 228 W HA 0.350 5.002 4.660 -0.014 0.000 0.383 228 W C 1.541 178.120 176.519 0.101 0.000 1.102 228 W CA -0.125 57.288 57.345 0.113 0.000 1.865 228 W CB -0.215 29.406 29.460 0.267 0.000 1.111 228 W HN 0.089 nan 8.180 nan 0.000 0.621 229 G N 1.685 110.618 108.800 0.221 0.000 2.442 229 G HA2 -0.317 3.633 3.960 -0.018 0.000 0.219 229 G HA3 -0.317 3.633 3.960 -0.018 0.000 0.219 229 G C 1.616 176.551 174.900 0.059 0.000 1.141 229 G CA 1.335 46.515 45.100 0.133 0.000 0.763 229 G HN 0.401 nan 8.290 nan 0.000 0.554 230 K N -0.638 119.726 120.400 -0.061 0.000 2.360 230 K HA -0.063 4.247 4.320 -0.018 0.000 0.201 230 K C 1.383 177.862 176.600 -0.202 0.000 1.046 230 K CA 1.125 57.299 56.287 -0.188 0.000 0.945 230 K CB -0.371 31.924 32.500 -0.342 0.000 0.750 230 K HN 0.511 nan 8.250 nan 0.000 0.464 231 Y N 1.119 121.444 120.300 0.042 0.000 2.485 231 Y HA 0.220 4.762 4.550 -0.013 0.000 0.260 231 Y C 1.028 176.934 175.900 0.010 0.000 1.173 231 Y CA -0.347 57.738 58.100 -0.024 0.000 1.252 231 Y CB 1.026 39.398 38.460 -0.146 0.000 1.123 231 Y HN 0.359 nan 8.280 nan 0.000 0.524 235 F N 0.805 120.805 119.950 0.083 0.000 2.562 235 F HA 0.553 5.072 4.527 -0.013 0.000 0.319 235 F C -0.458 175.362 175.800 0.032 0.000 1.154 235 F CA -0.545 57.501 58.000 0.077 0.000 0.931 235 F CB 2.411 41.400 39.000 -0.018 0.000 1.198 235 F HN 0.446 nan 8.300 nan 0.000 0.444 236 N N 1.394 120.204 118.700 0.182 0.000 2.455 236 N HA 0.743 5.472 4.740 -0.018 0.000 0.278 236 N C -1.735 173.830 175.510 0.092 0.000 1.291 236 N CA -0.618 52.493 53.050 0.101 0.000 0.780 236 N CB 2.936 41.451 38.487 0.045 0.000 1.520 236 N HN 0.221 nan 8.380 nan 0.000 0.486 237 V N 1.371 121.320 119.914 0.059 0.000 2.709 237 V HA 0.525 4.634 4.120 -0.018 0.000 0.308 237 V C -0.356 175.758 176.094 0.033 0.000 1.062 237 V CA -0.661 61.665 62.300 0.043 0.000 0.901 237 V CB 2.068 33.908 31.823 0.029 0.000 1.003 237 V HN 0.503 nan 8.190 nan 0.000 0.425 238 I N 3.700 124.283 120.570 0.021 0.000 2.377 238 I HA 0.430 4.589 4.170 -0.018 0.000 0.293 238 I C -0.062 176.065 176.117 0.018 0.000 0.987 238 I CA -0.313 61.003 61.300 0.027 0.000 1.185 238 I CB 1.646 39.647 38.000 0.000 0.000 1.341 238 I HN 0.581 nan 8.210 nan 0.000 0.455 239 Q N 7.785 127.607 119.800 0.036 0.000 2.466 239 Q HA 0.338 4.668 4.340 -0.018 0.000 0.242 239 Q C -2.427 173.606 176.000 0.056 0.000 1.046 239 Q CA -1.905 53.901 55.803 0.006 0.000 0.841 239 Q CB 1.207 29.938 28.738 -0.011 0.000 1.193 239 Q HN 0.289 nan 8.270 nan 0.000 0.508 240 P HA 0.103 nan 4.420 nan 0.000 0.278 240 P C 0.093 177.426 177.300 0.056 0.000 1.238 240 P CA 0.003 63.193 63.100 0.149 0.000 0.794 240 P CB 1.182 32.983 31.700 0.168 0.000 0.955 241 G N 2.485 111.307 108.800 0.037 0.000 2.504 241 G HA2 0.399 4.348 3.960 -0.018 0.000 0.257 241 G HA3 0.399 4.348 3.960 -0.018 0.000 0.257 241 G C -2.264 172.653 174.900 0.028 0.000 1.451 241 G CA -1.203 43.901 45.100 0.006 0.000 1.059 241 G HN 0.407 nan 8.290 nan 0.000 0.550 242 P HA 0.319 nan 4.420 nan 0.000 0.276 242 P C -0.858 176.458 177.300 0.026 0.000 1.253 242 P CA 0.107 63.223 63.100 0.026 0.000 0.766 242 P CB 0.986 32.697 31.700 0.018 0.000 0.845 243 I N 3.095 123.697 120.570 0.054 0.000 2.412 243 I HA 0.247 4.406 4.170 -0.018 0.000 0.296 243 I C 1.063 177.210 176.117 0.048 0.000 0.987 243 I CA -0.876 60.468 61.300 0.074 0.000 1.180 243 I CB 1.554 39.625 38.000 0.119 0.000 1.340 243 I HN 0.144 nan 8.210 nan 0.000 0.455 244 K N 4.752 125.178 120.400 0.044 0.000 2.351 244 K HA 0.161 4.470 4.320 -0.018 0.000 0.287 244 K C -0.284 176.333 176.600 0.029 0.000 1.068 244 K CA 0.439 56.745 56.287 0.031 0.000 0.998 244 K CB 0.236 32.753 32.500 0.028 0.000 0.968 244 K HN 0.729 nan 8.250 nan 0.000 0.464 264 G N 1.292 110.097 108.800 0.008 0.000 2.535 264 G HA2 -0.147 3.802 3.960 -0.018 0.000 0.218 264 G HA3 -0.147 3.802 3.960 -0.018 0.000 0.218 264 G C 1.360 176.267 174.900 0.012 0.000 1.122 264 G CA 0.586 45.694 45.100 0.013 0.000 0.769 264 G HN 0.249 nan 8.290 nan 0.000 0.549 265 R N -0.811 119.691 120.500 0.004 0.000 2.397 265 R HA 0.354 4.683 4.340 -0.018 0.000 0.241 265 R C -0.130 176.164 176.300 -0.010 0.000 0.914 265 R CA -0.177 55.925 56.100 0.003 0.000 1.071 265 R CB 0.504 30.806 30.300 0.004 0.000 1.116 265 R HN 0.271 nan 8.270 nan 0.000 0.524 266 I N 1.434 121.993 120.570 -0.019 0.000 2.359 266 I HA 0.232 4.392 4.170 -0.018 0.000 0.284 266 I C -1.825 174.261 176.117 -0.053 0.000 1.018 266 I CA -2.457 58.814 61.300 -0.049 0.000 1.173 266 I CB 1.946 39.910 38.000 -0.061 0.000 1.326 266 I HN -0.242 nan 8.210 nan 0.000 0.462 267 P HA -0.151 nan 4.420 nan 0.000 0.217 267 P C 1.278 178.506 177.300 -0.121 0.000 1.148 267 P CA 1.415 64.476 63.100 -0.066 0.000 0.828 267 P CB 0.158 31.804 31.700 -0.089 0.000 0.783 268 C N -2.595 116.537 119.300 -0.281 0.000 2.500 268 C HA 0.313 4.762 4.460 -0.018 0.000 0.273 268 C C 1.902 176.891 174.990 -0.001 0.000 1.428 268 C CA 0.872 59.631 59.018 -0.433 0.000 1.766 268 C CB -1.752 25.611 27.740 -0.628 0.000 1.817 268 C HN 0.461 nan 8.230 nan 0.000 0.543 269 G N 1.408 110.212 108.800 0.007 0.000 2.136 269 G HA2 -0.233 3.716 3.960 -0.018 0.000 0.242 269 G HA3 -0.233 3.716 3.960 -0.018 0.000 0.242 269 G C 0.004 174.930 174.900 0.044 0.000 0.989 269 G CA 0.503 45.639 45.100 0.061 0.000 0.682 269 G HN 0.783 nan 8.290 nan 0.000 0.522 270 R N -1.654 118.851 120.500 0.009 0.000 2.733 270 R HA 0.754 5.084 4.340 -0.018 0.000 0.272 270 R C -0.352 175.933 176.300 -0.025 0.000 1.029 270 R CA -1.322 54.781 56.100 0.006 0.000 0.888 270 R CB 0.688 31.003 30.300 0.026 0.000 1.251 270 R HN 0.137 nan 8.270 nan 0.000 0.464 271 L N 0.768 121.982 121.223 -0.015 0.000 2.466 271 L HA 0.455 4.784 4.340 -0.018 0.000 0.257 271 L C 1.091 177.943 176.870 -0.029 0.000 1.189 271 L CA -0.259 54.567 54.840 -0.024 0.000 0.813 271 L CB 0.678 42.738 42.059 0.001 0.000 1.118 271 L HN 0.913 nan 8.230 nan 0.000 0.471 272 G N -0.146 108.629 108.800 -0.041 0.000 2.562 272 G HA2 0.459 4.409 3.960 -0.018 0.000 0.275 272 G HA3 0.459 4.409 3.960 -0.018 0.000 0.275 272 G C -0.280 174.684 174.900 0.107 0.000 1.196 272 G CA -0.192 44.905 45.100 -0.005 0.000 0.908 272 G HN 0.654 nan 8.290 nan 0.000 0.524 273 T N -2.608 112.056 114.554 0.183 0.000 2.912 273 T HA 0.370 4.709 4.350 -0.018 0.000 0.288 273 T C 1.187 175.975 174.700 0.147 0.000 1.030 273 T CA -0.582 61.599 62.100 0.136 0.000 1.020 273 T CB 1.703 70.627 68.868 0.094 0.000 1.056 273 T HN 0.181 nan 8.240 nan 0.000 0.480 274 V N 1.605 121.564 119.914 0.075 0.000 2.392 274 V HA -0.144 3.966 4.120 -0.018 0.000 0.249 274 V C 2.570 178.661 176.094 -0.005 0.000 1.059 274 V CA 2.184 64.500 62.300 0.026 0.000 1.051 274 V CB -0.903 30.924 31.823 0.007 0.000 0.658 274 V HN 0.945 nan 8.190 nan 0.000 0.455 275 E N -0.307 119.902 120.200 0.016 0.000 2.150 275 E HA -0.177 4.163 4.350 -0.018 0.000 0.193 275 E C 2.192 178.793 176.600 0.001 0.000 0.985 275 E CA 1.128 57.530 56.400 0.003 0.000 0.814 275 E CB -0.158 29.552 29.700 0.017 0.000 0.752 275 E HN 0.662 nan 8.360 nan 0.000 0.466 276 E N 0.171 120.403 120.200 0.053 0.000 2.047 276 E HA -0.163 4.177 4.350 -0.018 0.000 0.191 276 E C 2.066 178.552 176.600 -0.191 0.000 0.987 276 E CA 0.729 57.180 56.400 0.084 0.000 0.799 276 E CB -0.118 29.789 29.700 0.344 0.000 0.752 276 E HN 0.131 nan 8.360 nan 0.000 0.449 277 L N 1.065 122.050 121.223 -0.396 0.000 2.012 277 L HA -0.198 4.131 4.340 -0.018 0.000 0.210 277 L C 2.263 178.896 176.870 -0.394 0.000 1.073 277 L CA 2.105 56.466 54.840 -0.798 0.000 0.748 277 L CB -0.432 41.325 42.059 -0.504 0.000 0.891 277 L HN 0.054 nan 8.230 nan 0.000 0.431 278 A N -0.486 122.210 122.820 -0.207 0.000 1.933 278 A HA -0.231 4.078 4.320 -0.018 0.000 0.218 278 A C 2.111 179.641 177.584 -0.090 0.000 1.175 278 A CA 1.864 53.821 52.037 -0.134 0.000 0.628 278 A CB -0.846 18.097 19.000 -0.094 0.000 0.814 278 A HN 0.628 nan 8.150 nan 0.000 0.444 279 N N -0.248 118.411 118.700 -0.068 0.000 2.104 279 N HA -0.152 4.577 4.740 -0.018 0.000 0.190 279 N C 1.624 177.157 175.510 0.040 0.000 1.024 279 N CA 1.594 54.644 53.050 -0.001 0.000 0.853 279 N CB -0.516 37.974 38.487 0.005 0.000 1.008 279 N HN 0.450 nan 8.380 nan 0.000 0.424 280 L N 1.006 122.203 121.223 -0.042 0.000 2.056 280 L HA 0.002 4.331 4.340 -0.018 0.000 0.207 280 L C 2.077 178.992 176.870 0.076 0.000 1.078 280 L CA 1.643 56.502 54.840 0.031 0.000 0.749 280 L CB -0.933 41.050 42.059 -0.126 0.000 0.901 280 L HN 0.112 nan 8.230 nan 0.000 0.433 281 A N -0.377 122.421 122.820 -0.036 0.000 1.902 281 A HA -0.087 4.222 4.320 -0.018 0.000 0.217 281 A C 2.462 180.056 177.584 0.016 0.000 1.181 281 A CA 1.866 53.883 52.037 -0.033 0.000 0.623 281 A CB -1.223 17.721 19.000 -0.093 0.000 0.818 281 A HN 0.586 nan 8.150 nan 0.000 0.443 282 A N -0.852 121.990 122.820 0.037 0.000 1.877 282 A HA -0.054 4.256 4.320 -0.018 0.000 0.216 282 A C 2.046 179.837 177.584 0.344 0.000 1.186 282 A CA 1.733 53.835 52.037 0.108 0.000 0.620 282 A CB -0.827 18.227 19.000 0.089 0.000 0.822 282 A HN 0.772 nan 8.150 nan 0.000 0.443 283 F N 0.870 120.918 119.950 0.162 0.000 2.065 283 F HA -0.203 4.314 4.527 -0.017 0.000 0.298 283 F C 1.866 177.765 175.800 0.165 0.000 1.112 283 F CA 1.959 60.058 58.000 0.165 0.000 1.212 283 F CB -0.600 38.452 39.000 0.087 0.000 0.975 283 F HN 0.141 nan 8.300 nan 0.000 0.476 284 L N -0.651 120.464 121.223 -0.181 0.000 2.191 284 L HA -0.253 4.077 4.340 -0.018 0.000 0.212 284 L C 2.137 178.927 176.870 -0.134 0.000 1.103 284 L CA 0.992 55.659 54.840 -0.287 0.000 0.769 284 L CB -0.819 41.181 42.059 -0.098 0.000 0.908 284 L HN 0.280 nan 8.230 nan 0.000 0.438 285 C N -0.760 118.543 119.300 0.004 0.000 2.697 285 C HA 0.118 4.567 4.460 -0.018 0.000 0.267 285 C C 1.695 176.805 174.990 0.201 0.000 1.278 285 C CA -0.417 58.646 59.018 0.075 0.000 1.708 285 C CB -1.312 26.464 27.740 0.061 0.000 1.860 285 C HN 0.520 nan 8.230 nan 0.000 0.589 286 S N 0.292 116.090 115.700 0.165 0.000 2.713 286 S HA 0.314 4.774 4.470 -0.018 0.000 0.283 286 S C 0.336 174.901 174.600 -0.058 0.000 1.161 286 S CA -0.222 58.017 58.200 0.065 0.000 0.999 286 S CB 0.862 64.165 63.200 0.171 0.000 1.039 286 S HN 0.240 nan 8.310 nan 0.000 0.548 287 D N -0.167 120.114 120.400 -0.198 0.000 2.317 287 D HA 0.033 4.662 4.640 -0.018 0.000 0.211 287 D C 1.119 177.300 176.300 -0.199 0.000 0.966 287 D CA 0.888 54.757 54.000 -0.220 0.000 0.876 287 D CB -0.375 40.241 40.800 -0.306 0.000 0.927 287 D HN 0.661 nan 8.370 nan 0.000 0.519 288 Y N 0.822 121.115 120.300 -0.011 0.000 2.403 288 Y HA -0.020 4.519 4.550 -0.018 0.000 0.291 288 Y C 1.996 177.926 175.900 0.050 0.000 1.143 288 Y CA 0.801 58.946 58.100 0.076 0.000 1.257 288 Y CB -0.154 38.432 38.460 0.210 0.000 0.984 288 Y HN -0.070 nan 8.280 nan 0.000 0.550 289 A N -0.766 122.058 122.820 0.008 0.000 2.630 289 A HA 0.217 4.526 4.320 -0.018 0.000 0.290 289 A C 1.745 179.317 177.584 -0.019 0.000 1.267 289 A CA 0.332 52.287 52.037 -0.137 0.000 0.950 289 A CB -0.658 18.006 19.000 -0.561 0.000 1.144 289 A HN 0.296 nan 8.150 nan 0.000 0.527 290 S N -2.019 113.709 115.700 0.047 0.000 2.469 290 S HA -0.162 4.297 4.470 -0.018 0.000 0.238 290 S C 1.068 175.782 174.600 0.189 0.000 0.998 290 S CA 0.855 59.103 58.200 0.080 0.000 0.957 290 S CB -0.437 62.799 63.200 0.061 0.000 0.764 290 S HN 0.720 nan 8.310 nan 0.000 0.514 291 W N 1.802 123.104 121.300 0.002 0.000 3.132 291 W HA 0.530 5.183 4.660 -0.011 0.000 0.364 291 W C -0.519 176.014 176.519 0.023 0.000 1.129 291 W CA -1.305 56.052 57.345 0.020 0.000 1.815 291 W CB 0.150 29.629 29.460 0.031 0.000 1.099 291 W HN 0.091 nan 8.180 nan 0.000 0.605 292 I N 3.171 123.764 120.570 0.038 0.000 2.304 292 I HA 0.193 4.353 4.170 -0.018 0.000 0.291 292 I C -0.249 175.825 176.117 -0.070 0.000 1.018 292 I CA -0.401 60.874 61.300 -0.043 0.000 1.260 292 I CB 0.645 38.629 38.000 -0.028 0.000 1.390 292 I HN -0.173 nan 8.210 nan 0.000 0.475 293 N N 4.229 122.864 118.700 -0.110 0.000 2.455 293 N HA 0.388 5.117 4.740 -0.018 0.000 0.285 293 N C 0.089 175.565 175.510 -0.056 0.000 1.080 293 N CA 0.362 53.375 53.050 -0.062 0.000 0.932 293 N CB 2.018 40.445 38.487 -0.100 0.000 1.610 293 N HN 0.740 nan 8.380 nan 0.000 0.493 294 G N 1.142 109.949 108.800 0.012 0.000 2.148 294 G HA2 -0.064 3.885 3.960 -0.018 0.000 0.254 294 G HA3 -0.064 3.885 3.960 -0.018 0.000 0.254 294 G C 0.189 175.083 174.900 -0.009 0.000 0.981 294 G CA 0.359 45.455 45.100 -0.005 0.000 0.670 294 G HN 0.966 nan 8.290 nan 0.000 0.528 295 A N -0.696 122.126 122.820 0.003 0.000 2.316 295 A HA 0.800 5.110 4.320 -0.018 0.000 0.284 295 A C 0.077 177.676 177.584 0.025 0.000 1.115 295 A CA -0.007 52.037 52.037 0.010 0.000 0.812 295 A CB 1.636 20.647 19.000 0.018 0.000 1.064 295 A HN 1.175 nan 8.150 nan 0.000 0.489 296 V N 3.436 123.366 119.914 0.026 0.000 2.443 296 V HA 0.348 4.458 4.120 -0.018 0.000 0.293 296 V C -0.598 175.522 176.094 0.042 0.000 1.021 296 V CA -0.029 62.288 62.300 0.028 0.000 0.848 296 V CB 1.079 32.910 31.823 0.014 0.000 0.998 296 V HN 0.706 nan 8.190 nan 0.000 0.424 297 I N 4.683 125.287 120.570 0.057 0.000 2.382 297 I HA 0.424 4.583 4.170 -0.018 0.000 0.286 297 I C 0.223 176.395 176.117 0.093 0.000 1.002 297 I CA -0.741 60.608 61.300 0.081 0.000 1.135 297 I CB 1.628 39.693 38.000 0.109 0.000 1.288 297 I HN 0.441 nan 8.210 nan 0.000 0.448 298 K N 5.775 126.225 120.400 0.082 0.000 2.379 298 K HA 0.167 4.476 4.320 -0.018 0.000 0.284 298 K C -0.792 175.896 176.600 0.147 0.000 1.044 298 K CA 0.010 56.346 56.287 0.082 0.000 0.974 298 K CB 0.839 33.360 32.500 0.035 0.000 0.962 298 K HN 0.399 nan 8.250 nan 0.000 0.474 299 F N 5.360 125.306 119.950 -0.006 0.000 2.363 299 F HA 0.149 4.665 4.527 -0.019 0.000 0.366 299 F C -0.275 175.514 175.800 -0.018 0.000 1.083 299 F CA -0.783 57.213 58.000 -0.007 0.000 1.176 299 F CB 0.302 39.303 39.000 0.002 0.000 1.432 299 F HN 0.552 nan 8.300 nan 0.000 0.482 300 D N 1.614 121.826 120.400 -0.313 0.000 2.567 300 D HA 0.157 4.787 4.640 -0.018 0.000 0.268 300 D C 1.323 177.461 176.300 -0.270 0.000 1.448 300 D CA 0.369 54.221 54.000 -0.246 0.000 0.811 300 D CB -0.194 40.548 40.800 -0.096 0.000 1.192 300 D HN 0.658 nan 8.370 nan 0.000 0.488 301 G N 0.490 109.072 108.800 -0.364 0.000 2.180 301 G HA2 -0.080 3.869 3.960 -0.018 0.000 0.263 301 G HA3 -0.080 3.869 3.960 -0.018 0.000 0.263 301 G C 1.286 176.028 174.900 -0.263 0.000 0.989 301 G CA 0.880 45.782 45.100 -0.330 0.000 0.692 301 G HN 1.505 nan 8.290 nan 0.000 0.526 302 G N -0.889 107.796 108.800 -0.192 0.000 2.157 302 G HA2 -0.281 3.669 3.960 -0.018 0.000 0.248 302 G HA3 -0.281 3.669 3.960 -0.018 0.000 0.248 302 G C 0.798 175.648 174.900 -0.084 0.000 0.979 302 G CA 1.326 46.348 45.100 -0.130 0.000 0.650 302 G HN 1.085 nan 8.290 nan 0.000 0.529 303 E N -0.031 120.119 120.200 -0.083 0.000 2.058 303 E HA -0.200 4.139 4.350 -0.018 0.000 0.194 303 E C 2.060 178.650 176.600 -0.016 0.000 0.997 303 E CA 1.770 58.143 56.400 -0.044 0.000 0.801 303 E CB -0.063 29.614 29.700 -0.038 0.000 0.746 303 E HN 0.496 nan 8.360 nan 0.000 0.450 304 E N 0.020 120.213 120.200 -0.012 0.000 2.072 304 E HA -0.154 4.185 4.350 -0.018 0.000 0.191 304 E C 2.124 178.729 176.600 0.009 0.000 0.985 304 E CA 1.613 58.017 56.400 0.008 0.000 0.801 304 E CB -0.160 29.547 29.700 0.012 0.000 0.750 304 E HN 0.307 nan 8.360 nan 0.000 0.452 305 V N -0.500 119.414 119.914 0.000 0.000 2.490 305 V HA -0.171 3.938 4.120 -0.018 0.000 0.250 305 V C 2.374 178.477 176.094 0.015 0.000 1.061 305 V CA 1.684 63.989 62.300 0.008 0.000 1.064 305 V CB -0.834 30.991 31.823 0.003 0.000 0.670 305 V HN 0.274 nan 8.190 nan 0.000 0.461 306 L N 1.165 122.391 121.223 0.006 0.000 1.961 306 L HA -0.086 4.243 4.340 -0.018 0.000 0.210 306 L C 2.542 179.426 176.870 0.023 0.000 1.072 306 L CA 2.747 57.597 54.840 0.016 0.000 0.749 306 L CB -0.392 41.670 42.059 0.005 0.000 0.889 306 L HN 0.509 nan 8.230 nan 0.000 0.432 307 I N -2.602 117.979 120.570 0.018 0.000 2.394 307 I HA -0.156 4.004 4.170 -0.018 0.000 0.251 307 I C 2.324 178.454 176.117 0.022 0.000 1.136 307 I CA 1.508 62.820 61.300 0.020 0.000 1.425 307 I CB -0.747 37.266 38.000 0.022 0.000 1.079 307 I HN 0.404 nan 8.210 nan 0.000 0.425 308 S N 1.098 116.813 115.700 0.025 0.000 2.496 308 S HA 0.162 4.622 4.470 -0.018 0.000 0.224 308 S C 1.389 176.007 174.600 0.030 0.000 0.996 308 S CA 0.099 58.315 58.200 0.026 0.000 0.927 308 S CB -0.866 62.350 63.200 0.028 0.000 0.774 308 S HN 0.545 nan 8.310 nan 0.000 0.524 309 G N 1.146 109.970 108.800 0.040 0.000 2.349 309 G HA2 0.308 4.257 3.960 -0.018 0.000 0.281 309 G HA3 0.308 4.257 3.960 -0.018 0.000 0.281 309 G C 0.326 175.263 174.900 0.061 0.000 1.182 309 G CA -0.469 44.670 45.100 0.065 0.000 0.899 309 G HN 0.424 nan 8.290 nan 0.000 0.455 310 E N 1.881 122.115 120.200 0.057 0.000 2.097 310 E HA -0.190 4.149 4.350 -0.018 0.000 0.196 310 E C 0.835 177.322 176.600 -0.188 0.000 1.000 310 E CA 1.233 57.585 56.400 -0.081 0.000 0.804 310 E CB -0.068 29.557 29.700 -0.125 0.000 0.740 310 E HN 0.625 nan 8.360 nan 0.000 0.454 311 F N 0.344 120.322 119.950 0.047 0.000 2.693 311 F HA 0.158 4.674 4.527 -0.018 0.000 0.303 311 F C 1.421 177.268 175.800 0.077 0.000 1.097 311 F CA -0.343 57.697 58.000 0.066 0.000 1.330 311 F CB 0.263 39.313 39.000 0.084 0.000 1.067 311 F HN -0.042 nan 8.300 nan 0.000 0.565 312 N N 0.622 119.425 118.700 0.171 0.000 2.520 312 N HA -0.133 4.597 4.740 -0.018 0.000 0.185 312 N C 1.270 176.839 175.510 0.099 0.000 1.068 312 N CA 1.064 54.192 53.050 0.129 0.000 0.911 312 N CB -0.396 38.143 38.487 0.086 0.000 0.961 312 N HN 0.430 nan 8.380 nan 0.000 0.446 313 D N -0.370 120.071 120.400 0.069 0.000 2.363 313 D HA -0.080 4.550 4.640 -0.018 0.000 0.226 313 D C 1.079 177.419 176.300 0.067 0.000 1.020 313 D CA 0.079 54.104 54.000 0.043 0.000 0.892 313 D CB -0.131 40.666 40.800 -0.004 0.000 0.900 313 D HN 0.051 nan 8.370 nan 0.000 0.531 314 L N 0.775 122.080 121.223 0.138 0.000 2.611 314 L HA 0.175 4.504 4.340 -0.018 0.000 0.229 314 L C 2.226 179.214 176.870 0.197 0.000 1.137 314 L CA 0.205 55.142 54.840 0.162 0.000 0.901 314 L CB -0.556 41.689 42.059 0.311 0.000 1.098 314 L HN 0.157 nan 8.230 nan 0.000 0.456 315 R N -0.883 119.712 120.500 0.158 0.000 2.237 315 R HA -0.079 4.250 4.340 -0.018 0.000 0.219 315 R C 1.360 177.736 176.300 0.127 0.000 1.080 315 R CA 0.963 57.157 56.100 0.157 0.000 0.995 315 R CB -0.250 30.116 30.300 0.112 0.000 0.875 315 R HN 0.210 nan 8.270 nan 0.000 0.462 316 K N 0.984 121.433 120.400 0.081 0.000 2.379 316 K HA 0.150 4.460 4.320 -0.018 0.000 0.194 316 K C 0.015 176.630 176.600 0.026 0.000 1.031 316 K CA -0.023 56.294 56.287 0.049 0.000 1.037 316 K CB 0.726 33.239 32.500 0.021 0.000 0.824 316 K HN -0.040 nan 8.250 nan 0.000 0.516 317 V N 3.743 123.657 119.914 -0.000 0.000 2.540 317 V HA -0.071 4.038 4.120 -0.018 0.000 0.297 317 V C 0.909 176.993 176.094 -0.016 0.000 1.024 317 V CA 0.241 62.453 62.300 -0.147 0.000 1.105 317 V CB 0.333 31.851 31.823 -0.509 0.000 0.938 317 V HN 0.373 nan 8.190 nan 0.000 0.482 318 T N 2.542 117.074 114.554 -0.037 0.000 2.882 318 T HA 0.215 4.554 4.350 -0.018 0.000 0.287 318 T C 1.158 175.954 174.700 0.161 0.000 1.014 318 T CA -0.573 61.569 62.100 0.069 0.000 1.049 318 T CB 1.115 70.000 68.868 0.028 0.000 1.001 318 T HN 0.620 nan 8.240 nan 0.000 0.525 319 K N 0.907 121.424 120.400 0.196 0.000 2.052 319 K HA -0.263 4.047 4.320 -0.018 0.000 0.215 319 K C 1.804 178.508 176.600 0.174 0.000 1.053 319 K CA 2.408 58.821 56.287 0.210 0.000 0.934 319 K CB -0.530 32.043 32.500 0.122 0.000 0.717 319 K HN 0.771 nan 8.250 nan 0.000 0.450 320 E N 0.707 120.965 120.200 0.096 0.000 2.077 320 E HA -0.163 4.176 4.350 -0.018 0.000 0.193 320 E C 2.243 178.870 176.600 0.046 0.000 0.989 320 E CA 1.377 57.814 56.400 0.063 0.000 0.800 320 E CB -0.150 29.570 29.700 0.034 0.000 0.746 320 E HN 0.419 nan 8.360 nan 0.000 0.452 321 Q N -1.038 118.761 119.800 -0.001 0.000 2.170 321 Q HA -0.158 4.171 4.340 -0.018 0.000 0.203 321 Q C 1.844 177.782 176.000 -0.103 0.000 0.976 321 Q CA 1.227 56.975 55.803 -0.093 0.000 0.858 321 Q CB -0.236 28.387 28.738 -0.192 0.000 0.907 321 Q HN 0.431 nan 8.270 nan 0.000 0.433 322 W N 1.137 122.444 121.300 0.012 0.000 2.381 322 W HA -0.164 4.485 4.660 -0.018 0.000 0.301 322 W C 1.786 178.308 176.519 0.006 0.000 1.205 322 W CA 0.498 57.849 57.345 0.010 0.000 1.285 322 W CB 0.038 29.503 29.460 0.009 0.000 1.133 322 W HN 0.159 nan 8.180 nan 0.000 0.521 323 D N -0.539 120.004 120.400 0.238 0.000 2.133 323 D HA -0.184 4.445 4.640 -0.018 0.000 0.195 323 D C 1.961 178.321 176.300 0.099 0.000 0.997 323 D CA 2.177 56.259 54.000 0.138 0.000 0.840 323 D CB -0.928 39.927 40.800 0.092 0.000 0.947 323 D HN 0.125 nan 8.370 nan 0.000 0.452 324 T N 0.956 115.552 114.554 0.069 0.000 2.737 324 T HA -0.059 4.280 4.350 -0.018 0.000 0.265 324 T C 2.293 177.019 174.700 0.042 0.000 1.038 324 T CA 0.469 62.590 62.100 0.035 0.000 1.144 324 T CB -0.261 68.607 68.868 -0.000 0.000 0.866 324 T HN 0.110 nan 8.240 nan 0.000 0.434 325 I N 1.270 121.868 120.570 0.046 0.000 2.208 325 I HA -0.170 3.990 4.170 -0.018 0.000 0.245 325 I C 2.536 178.725 176.117 0.121 0.000 1.097 325 I CA 1.183 62.521 61.300 0.063 0.000 1.363 325 I CB -0.283 37.728 38.000 0.020 0.000 1.051 325 I HN 0.123 nan 8.210 nan 0.000 0.413 326 E N 0.571 120.869 120.200 0.162 0.000 2.268 326 E HA -0.078 4.261 4.350 -0.018 0.000 0.195 326 E C 0.935 177.577 176.600 0.071 0.000 0.995 326 E CA 0.639 57.111 56.400 0.122 0.000 0.836 326 E CB -0.214 29.555 29.700 0.116 0.000 0.763 326 E HN 0.466 nan 8.360 nan 0.000 0.491 327 E N 0.000 120.236 120.200 0.060 0.000 2.725 327 E HA 0.000 4.339 4.350 -0.018 0.000 0.291 327 E CA 0.000 56.423 56.400 0.039 0.000 0.976 327 E CB 0.000 29.719 29.700 0.032 0.000 0.812 327 E HN 0.000 nan 8.360 nan 0.000 0.440