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 1pwg_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPAPDDTGLQ AVLHTALSQG APGAMVRVDD NGTIHQLSEG VADRATGRAI DATA SEQUENCE TTTDRFRVGS VTKSFSAVVL LQLVDEGKLD LDASVNTYLP GLLPDDRITV DATA SEQUENCE RQVMSHRSGL YDYTNDMFAQ TVPGFESVRN KVFSYQDLIT LSLKHGVTNA DATA SEQUENCE PGAAYSYSNT NFVVAGMLIE KLTGHSVATE YQNRIFTPLN LTDTFYVHPD DATA SEQUENCE TVIPGTHANG YLTPDEAGGA LVDSTEQTVS WAQSAGAVIS STQDLDTFFS DATA SEQUENCE ALMSGQLMSA AQLAQMQQWT TVNSTQGYGL GLRRRDLScG ISVYGHTGTV DATA SEQUENCE QGYYTYAFAS KDGKRSVTAL ANTSNNVNVL NTMARTLESA FcGKP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.889 176.870 0.031 0.000 1.165 3 L CA 0.000 54.873 54.840 0.055 0.000 0.813 3 L CB 0.000 42.110 42.059 0.085 0.000 0.961 4 P HA 0.268 nan 4.420 nan 0.000 0.269 4 P C -0.601 176.692 177.300 -0.011 0.000 1.211 4 P CA -0.325 62.779 63.100 0.008 0.000 0.781 4 P CB 0.445 32.149 31.700 0.007 0.000 0.877 5 A N 2.993 125.804 122.820 -0.014 0.000 2.477 5 A HA 0.363 4.687 4.320 0.007 0.000 0.246 5 A C -2.062 175.478 177.584 -0.074 0.000 1.078 5 A CA -0.991 51.031 52.037 -0.025 0.000 0.770 5 A CB -1.040 17.965 19.000 0.008 0.000 1.011 5 A HN 0.402 nan 8.150 nan 0.000 0.494 6 P HA 0.098 nan 4.420 nan 0.000 0.267 6 P C -0.763 176.466 177.300 -0.118 0.000 1.200 6 P CA 0.159 63.104 63.100 -0.258 0.000 0.772 6 P CB 0.476 31.787 31.700 -0.649 0.000 0.855 7 D N 1.536 121.880 120.400 -0.093 0.000 2.473 7 D HA 0.094 4.739 4.640 0.007 0.000 0.226 7 D C 0.167 176.460 176.300 -0.011 0.000 1.089 7 D CA -0.123 53.857 54.000 -0.033 0.000 0.883 7 D CB -0.010 40.768 40.800 -0.036 0.000 1.029 7 D HN 0.078 nan 8.370 nan 0.000 0.517 8 D N 1.517 121.940 120.400 0.039 0.000 2.144 8 D HA -0.104 4.540 4.640 0.007 0.000 0.200 8 D C 1.619 177.929 176.300 0.016 0.000 0.978 8 D CA 1.013 55.045 54.000 0.053 0.000 0.833 8 D CB 0.164 41.020 40.800 0.093 0.000 0.961 8 D HN 0.398 nan 8.370 nan 0.000 0.470 9 T N -0.280 114.277 114.554 0.005 0.000 2.746 9 T HA -0.090 4.264 4.350 0.007 0.000 0.267 9 T C 1.959 176.651 174.700 -0.014 0.000 1.039 9 T CA 1.475 63.569 62.100 -0.009 0.000 1.142 9 T CB -0.606 68.255 68.868 -0.012 0.000 0.866 9 T HN 0.264 nan 8.240 nan 0.000 0.444 10 G N 1.337 110.128 108.800 -0.016 0.000 2.421 10 G HA2 -0.142 3.822 3.960 0.007 0.000 0.216 10 G HA3 -0.142 3.822 3.960 0.007 0.000 0.216 10 G C 1.503 176.389 174.900 -0.023 0.000 1.171 10 G CA 0.535 45.621 45.100 -0.023 0.000 0.775 10 G HN 0.442 nan 8.290 nan 0.000 0.543 11 L N 0.067 121.277 121.223 -0.022 0.000 2.042 11 L HA -0.169 4.175 4.340 0.007 0.000 0.210 11 L C 2.997 179.867 176.870 -0.001 0.000 1.076 11 L CA 1.732 56.561 54.840 -0.018 0.000 0.749 11 L CB -0.499 41.553 42.059 -0.013 0.000 0.893 11 L HN 0.354 nan 8.230 nan 0.000 0.432 12 Q N 0.156 119.957 119.800 0.002 0.000 2.096 12 Q HA -0.250 4.094 4.340 0.007 0.000 0.204 12 Q C 2.250 178.264 176.000 0.022 0.000 0.982 12 Q CA 1.941 57.748 55.803 0.007 0.000 0.850 12 Q CB -0.095 28.635 28.738 -0.014 0.000 0.901 12 Q HN 0.518 nan 8.270 nan 0.000 0.422 13 A N -0.122 122.705 122.820 0.011 0.000 1.930 13 A HA -0.097 4.228 4.320 0.007 0.000 0.217 13 A C 2.192 179.804 177.584 0.047 0.000 1.175 13 A CA 1.322 53.381 52.037 0.036 0.000 0.627 13 A CB -0.567 18.439 19.000 0.009 0.000 0.815 13 A HN 0.308 nan 8.150 nan 0.000 0.443 14 V N 0.394 120.315 119.914 0.012 0.000 2.295 14 V HA -0.275 3.850 4.120 0.007 0.000 0.246 14 V C 2.569 178.672 176.094 0.014 0.000 1.049 14 V CA 2.034 64.330 62.300 -0.007 0.000 1.024 14 V CB -0.832 30.968 31.823 -0.039 0.000 0.648 14 V HN 0.587 nan 8.190 nan 0.000 0.447 15 L N -0.723 120.519 121.223 0.032 0.000 2.046 15 L HA -0.214 4.130 4.340 0.007 0.000 0.208 15 L C 2.604 179.517 176.870 0.071 0.000 1.077 15 L CA 2.066 56.933 54.840 0.044 0.000 0.747 15 L CB -0.916 41.173 42.059 0.050 0.000 0.896 15 L HN 0.405 nan 8.230 nan 0.000 0.432 16 H N 0.110 119.174 119.070 -0.012 0.000 2.353 16 H HA -0.140 4.420 4.556 0.007 0.000 0.300 16 H C 2.253 177.573 175.328 -0.013 0.000 1.090 16 H CA 2.051 58.092 56.048 -0.011 0.000 1.327 16 H CB -0.049 29.705 29.762 -0.012 0.000 1.383 16 H HN 0.124 nan 8.280 nan 0.000 0.508 17 T N 0.000 114.567 114.554 0.022 0.000 2.746 17 T HA -0.147 4.207 4.350 0.007 0.000 0.267 17 T C 2.239 176.905 174.700 -0.056 0.000 1.039 17 T CA 1.291 63.368 62.100 -0.038 0.000 1.142 17 T CB -0.677 68.185 68.868 -0.009 0.000 0.866 17 T HN 0.527 nan 8.240 nan 0.000 0.444 18 A N 1.144 123.946 122.820 -0.030 0.000 1.908 18 A HA -0.039 4.285 4.320 0.007 0.000 0.218 18 A C 2.195 179.757 177.584 -0.036 0.000 1.181 18 A CA 1.282 53.309 52.037 -0.017 0.000 0.627 18 A CB -0.821 18.184 19.000 0.010 0.000 0.818 18 A HN 0.356 nan 8.150 nan 0.000 0.445 19 L N 0.635 121.818 121.223 -0.067 0.000 2.046 19 L HA -0.167 4.177 4.340 0.007 0.000 0.208 19 L C 2.986 179.782 176.870 -0.123 0.000 1.077 19 L CA 2.331 57.115 54.840 -0.093 0.000 0.747 19 L CB -0.698 41.291 42.059 -0.117 0.000 0.896 19 L HN 0.596 nan 8.230 nan 0.000 0.432 20 S N -1.489 114.108 115.700 -0.172 0.000 2.442 20 S HA -0.214 4.260 4.470 0.007 0.000 0.236 20 S C 1.717 176.267 174.600 -0.084 0.000 1.007 20 S CA 0.991 59.102 58.200 -0.148 0.000 0.965 20 S CB -0.368 62.733 63.200 -0.167 0.000 0.773 20 S HN 0.606 nan 8.310 nan 0.000 0.504 21 Q N 0.093 119.855 119.800 -0.062 0.000 2.319 21 Q HA 0.364 4.708 4.340 0.007 0.000 0.202 21 Q C 1.180 177.166 176.000 -0.024 0.000 0.896 21 Q CA 0.325 56.108 55.803 -0.035 0.000 0.942 21 Q CB 0.632 29.358 28.738 -0.020 0.000 1.083 21 Q HN 0.779 nan 8.270 nan 0.000 0.510 22 G N 0.176 108.955 108.800 -0.035 0.000 2.227 22 G HA2 -0.146 3.818 3.960 0.007 0.000 0.168 22 G HA3 -0.146 3.818 3.960 0.007 0.000 0.168 22 G C 0.050 174.931 174.900 -0.031 0.000 1.006 22 G CA -0.275 44.804 45.100 -0.035 0.000 0.684 22 G HN 0.372 nan 8.290 nan 0.000 0.489 23 A N 0.818 123.628 122.820 -0.016 0.000 2.409 23 A HA 0.714 5.038 4.320 0.007 0.000 0.267 23 A C -0.388 177.174 177.584 -0.037 0.000 1.127 23 A CA -0.475 51.559 52.037 -0.005 0.000 0.795 23 A CB 0.752 19.768 19.000 0.026 0.000 1.061 23 A HN 0.053 nan 8.150 nan 0.000 0.502 24 P HA 0.008 nan 4.420 nan 0.000 0.217 24 P C 0.752 178.031 177.300 -0.034 0.000 1.150 24 P CA 1.731 64.775 63.100 -0.093 0.000 0.832 24 P CB 0.260 31.843 31.700 -0.195 0.000 0.787 25 G N -1.933 106.871 108.800 0.007 0.000 2.690 25 G HA2 0.678 4.642 3.960 0.007 0.000 0.293 25 G HA3 0.678 4.642 3.960 0.007 0.000 0.293 25 G C -1.938 172.979 174.900 0.030 0.000 1.399 25 G CA -0.221 44.894 45.100 0.024 0.000 0.890 25 G HN 0.157 nan 8.290 nan 0.000 0.485 26 A N 0.896 123.734 122.820 0.030 0.000 2.547 26 A HA 0.901 5.225 4.320 0.007 0.000 0.297 26 A C -0.524 177.077 177.584 0.028 0.000 1.056 26 A CA -0.316 51.739 52.037 0.029 0.000 0.688 26 A CB 1.606 20.626 19.000 0.032 0.000 1.282 26 A HN 1.935 nan 8.150 nan 0.000 0.400 27 M N 0.769 120.381 119.600 0.019 0.000 2.682 27 M HA 0.880 5.365 4.480 0.007 0.000 0.272 27 M C -1.952 174.368 176.300 0.033 0.000 1.232 27 M CA -0.921 54.396 55.300 0.028 0.000 0.849 27 M CB 1.878 34.499 32.600 0.034 0.000 1.695 27 M HN 1.296 nan 8.290 nan 0.000 0.481 28 V N 0.968 120.913 119.914 0.051 0.000 3.000 28 V HA 0.741 4.865 4.120 0.007 0.000 0.300 28 V C -1.951 174.190 176.094 0.078 0.000 1.251 28 V CA -0.340 61.998 62.300 0.063 0.000 0.972 28 V CB 2.648 34.494 31.823 0.037 0.000 1.065 28 V HN 1.038 nan 8.190 nan 0.000 0.431 29 R N 4.829 125.389 120.500 0.099 0.000 2.502 29 R HA 0.779 5.123 4.340 0.007 0.000 0.300 29 R C -2.126 174.227 176.300 0.089 0.000 0.984 29 R CA -0.408 55.754 56.100 0.104 0.000 0.882 29 R CB 2.089 32.465 30.300 0.125 0.000 1.180 29 R HN 0.590 nan 8.270 nan 0.000 0.444 30 V N 3.492 123.445 119.914 0.065 0.000 2.435 30 V HA 0.220 4.344 4.120 0.007 0.000 0.290 30 V C -0.391 175.739 176.094 0.059 0.000 1.030 30 V CA -0.662 61.635 62.300 -0.005 0.000 0.881 30 V CB 1.558 33.281 31.823 -0.166 0.000 0.983 30 V HN 0.704 nan 8.190 nan 0.000 0.445 31 D N 3.272 123.701 120.400 0.049 0.000 2.443 31 D HA 0.184 4.828 4.640 0.007 0.000 0.221 31 D C -0.590 175.734 176.300 0.040 0.000 1.097 31 D CA -0.332 53.711 54.000 0.072 0.000 0.865 31 D CB 1.211 42.062 40.800 0.084 0.000 1.034 31 D HN 0.561 nan 8.370 nan 0.000 0.511 32 D N 3.612 124.044 120.400 0.053 0.000 2.524 32 D HA 0.115 4.759 4.640 0.007 0.000 0.222 32 D C 0.254 176.585 176.300 0.052 0.000 1.142 32 D CA -0.132 53.880 54.000 0.021 0.000 0.973 32 D CB -0.831 39.973 40.800 0.006 0.000 1.025 32 D HN 0.589 nan 8.370 nan 0.000 0.519 33 N N 3.038 121.769 118.700 0.051 0.000 2.725 33 N HA -0.282 4.462 4.740 0.007 0.000 0.251 33 N C 0.771 176.310 175.510 0.049 0.000 1.031 33 N CA 0.735 53.816 53.050 0.051 0.000 0.720 33 N CB -0.890 37.625 38.487 0.046 0.000 0.930 33 N HN 0.727 nan 8.380 nan 0.000 0.543 34 G N -1.677 107.155 108.800 0.053 0.000 2.176 34 G HA2 -0.241 3.723 3.960 0.007 0.000 0.232 34 G HA3 -0.241 3.723 3.960 0.007 0.000 0.232 34 G C 0.042 174.970 174.900 0.047 0.000 0.986 34 G CA 0.505 45.634 45.100 0.047 0.000 0.643 34 G HN 0.496 nan 8.290 nan 0.000 0.522 35 T N 2.242 116.835 114.554 0.065 0.000 2.779 35 T HA 0.640 4.994 4.350 0.007 0.000 0.280 35 T C 0.122 174.888 174.700 0.111 0.000 0.987 35 T CA -0.483 61.654 62.100 0.062 0.000 0.966 35 T CB 1.627 70.538 68.868 0.072 0.000 0.933 35 T HN 0.205 nan 8.240 nan 0.000 0.442 36 I N 3.611 124.214 120.570 0.055 0.000 2.428 36 I HA 0.318 4.492 4.170 0.007 0.000 0.296 36 I C 0.597 176.730 176.117 0.028 0.000 0.985 36 I CA -0.710 60.642 61.300 0.088 0.000 1.260 36 I CB 0.676 38.705 38.000 0.048 0.000 1.389 36 I HN 0.618 nan 8.210 nan 0.000 0.484 37 H N 5.581 124.650 119.070 -0.002 0.000 2.495 37 H HA 0.509 5.069 4.556 0.007 0.000 0.348 37 H C -0.627 174.705 175.328 0.006 0.000 1.113 37 H CA -0.740 55.304 56.048 -0.007 0.000 1.195 37 H CB 2.344 32.090 29.762 -0.027 0.000 1.521 37 H HN 0.520 nan 8.280 nan 0.000 0.509 38 Q N 2.617 122.475 119.800 0.096 0.000 2.268 38 Q HA 0.540 4.884 4.340 0.007 0.000 0.266 38 Q C -2.076 173.957 176.000 0.055 0.000 1.006 38 Q CA -0.914 54.934 55.803 0.075 0.000 0.824 38 Q CB 2.083 30.858 28.738 0.062 0.000 1.306 38 Q HN 0.351 nan 8.270 nan 0.000 0.424 39 L N 1.610 122.866 121.223 0.056 0.000 2.434 39 L HA 0.799 5.143 4.340 0.007 0.000 0.260 39 L C -0.871 176.025 176.870 0.044 0.000 0.983 39 L CA -0.241 54.624 54.840 0.043 0.000 0.820 39 L CB 2.590 44.672 42.059 0.037 0.000 1.361 39 L HN 0.944 nan 8.230 nan 0.000 0.410 40 S N 0.061 115.785 115.700 0.039 0.000 2.537 40 S HA 0.834 5.308 4.470 0.007 0.000 0.270 40 S C -1.239 173.385 174.600 0.040 0.000 1.142 40 S CA -0.822 57.403 58.200 0.041 0.000 0.870 40 S CB 2.334 65.561 63.200 0.046 0.000 1.112 40 S HN 0.641 nan 8.310 nan 0.000 0.466 41 E N 0.308 120.534 120.200 0.043 0.000 2.331 41 E HA 0.590 4.944 4.350 0.007 0.000 0.275 41 E C 0.205 176.828 176.600 0.037 0.000 0.895 41 E CA -0.022 56.406 56.400 0.048 0.000 0.753 41 E CB 1.572 31.318 29.700 0.075 0.000 1.216 41 E HN 1.525 nan 8.360 nan 0.000 0.434 42 G N 0.782 109.600 108.800 0.031 0.000 2.568 42 G HA2 -0.162 3.802 3.960 0.007 0.000 0.222 42 G HA3 -0.162 3.802 3.960 0.007 0.000 0.222 42 G C -0.747 174.162 174.900 0.016 0.000 1.321 42 G CA -0.419 44.689 45.100 0.014 0.000 0.893 42 G HN 1.153 nan 8.290 nan 0.000 0.569 43 V N -2.821 117.097 119.914 0.007 0.000 2.555 43 V HA 0.876 5.000 4.120 0.007 0.000 0.302 43 V C 1.159 177.286 176.094 0.055 0.000 1.038 43 V CA 0.406 62.716 62.300 0.015 0.000 0.887 43 V CB 0.931 32.744 31.823 -0.017 0.000 0.991 43 V HN 2.553 nan 8.190 nan 0.000 0.434 44 A N 2.385 125.249 122.820 0.074 0.000 1.930 44 A HA 0.106 4.430 4.320 0.007 0.000 0.215 44 A C 0.942 178.634 177.584 0.180 0.000 1.176 44 A CA 1.573 53.680 52.037 0.116 0.000 0.632 44 A CB -0.274 18.771 19.000 0.076 0.000 0.819 44 A HN 0.989 nan 8.150 nan 0.000 0.445 45 D N -1.199 119.281 120.400 0.133 0.000 2.542 45 D HA 0.210 4.854 4.640 0.007 0.000 0.252 45 D C 0.940 177.278 176.300 0.064 0.000 1.222 45 D CA -0.536 53.575 54.000 0.185 0.000 0.895 45 D CB 1.015 41.876 40.800 0.102 0.000 1.207 45 D HN 0.345 nan 8.370 nan 0.000 0.558 46 R N 2.802 123.272 120.500 -0.051 0.000 2.236 46 R HA 0.125 4.469 4.340 0.007 0.000 0.208 46 R C 1.170 177.404 176.300 -0.110 0.000 1.036 46 R CA 0.889 56.865 56.100 -0.206 0.000 1.001 46 R CB 0.026 30.010 30.300 -0.526 0.000 0.896 46 R HN 0.203 nan 8.270 nan 0.000 0.464 47 A N 1.507 124.309 122.820 -0.029 0.000 1.935 47 A HA -0.064 4.260 4.320 0.007 0.000 0.214 47 A C 2.214 179.799 177.584 0.002 0.000 1.178 47 A CA 1.300 53.334 52.037 -0.006 0.000 0.640 47 A CB -0.438 18.585 19.000 0.037 0.000 0.825 47 A HN 0.536 nan 8.150 nan 0.000 0.447 48 T N -4.767 109.795 114.554 0.015 0.000 3.067 48 T HA 0.374 4.728 4.350 0.007 0.000 0.257 48 T C 1.503 176.203 174.700 0.000 0.000 1.105 48 T CA 1.224 63.329 62.100 0.009 0.000 1.104 48 T CB 0.079 68.955 68.868 0.014 0.000 0.925 48 T HN 1.652 nan 8.240 nan 0.000 0.498 49 G N 1.874 110.671 108.800 -0.006 0.000 2.179 49 G HA2 -0.319 3.645 3.960 0.007 0.000 0.260 49 G HA3 -0.319 3.645 3.960 0.007 0.000 0.260 49 G C 0.171 175.070 174.900 -0.000 0.000 0.977 49 G CA 0.154 45.248 45.100 -0.010 0.000 0.641 49 G HN 0.886 nan 8.290 nan 0.000 0.533 50 R N 0.923 121.427 120.500 0.007 0.000 2.502 50 R HA 0.490 4.834 4.340 0.007 0.000 0.292 50 R C 0.972 177.282 176.300 0.016 0.000 0.998 50 R CA 0.406 56.511 56.100 0.009 0.000 1.056 50 R CB 0.095 30.398 30.300 0.005 0.000 0.939 50 R HN 0.747 nan 8.270 nan 0.000 0.411 51 A N 5.441 128.271 122.820 0.016 0.000 2.445 51 A HA 0.141 4.465 4.320 0.007 0.000 0.242 51 A C 0.322 177.927 177.584 0.034 0.000 1.075 51 A CA -0.438 51.612 52.037 0.023 0.000 0.777 51 A CB 0.281 19.294 19.000 0.020 0.000 1.013 51 A HN 0.880 nan 8.150 nan 0.000 0.493 52 I N 1.111 121.706 120.570 0.043 0.000 2.638 52 I HA 0.395 4.569 4.170 0.007 0.000 0.286 52 I C 0.553 176.704 176.117 0.056 0.000 1.088 52 I CA 0.591 61.926 61.300 0.058 0.000 1.397 52 I CB 1.148 39.187 38.000 0.064 0.000 1.414 52 I HN 0.716 nan 8.210 nan 0.000 0.566 53 T N 2.633 117.230 114.554 0.071 0.000 2.894 53 T HA 0.172 4.526 4.350 0.007 0.000 0.309 53 T C 0.729 175.485 174.700 0.094 0.000 1.208 53 T CA -0.008 62.133 62.100 0.070 0.000 1.016 53 T CB 1.409 70.312 68.868 0.058 0.000 1.192 53 T HN 0.755 nan 8.240 nan 0.000 0.491 54 T N -0.253 114.355 114.554 0.090 0.000 3.077 54 T HA -0.051 4.303 4.350 0.007 0.000 0.269 54 T C 1.586 176.371 174.700 0.141 0.000 1.146 54 T CA 1.591 63.762 62.100 0.118 0.000 1.091 54 T CB -0.797 68.133 68.868 0.103 0.000 0.892 54 T HN 0.748 nan 8.240 nan 0.000 0.533 55 T N -1.800 112.826 114.554 0.120 0.000 3.107 55 T HA 0.140 4.494 4.350 0.007 0.000 0.249 55 T C 0.166 174.952 174.700 0.143 0.000 1.096 55 T CA -0.501 61.670 62.100 0.120 0.000 1.012 55 T CB -0.200 68.720 68.868 0.086 0.000 0.977 55 T HN 0.201 nan 8.240 nan 0.000 0.527 56 D N 2.675 123.178 120.400 0.172 0.000 2.425 56 D HA 0.222 4.866 4.640 0.007 0.000 0.247 56 D C 0.410 176.883 176.300 0.290 0.000 1.147 56 D CA 0.050 54.172 54.000 0.203 0.000 0.879 56 D CB 0.788 41.709 40.800 0.202 0.000 1.179 56 D HN 0.353 nan 8.370 nan 0.000 0.456 57 R N 1.421 122.056 120.500 0.224 0.000 2.679 57 R HA 0.484 4.828 4.340 0.007 0.000 0.269 57 R C -0.050 176.388 176.300 0.230 0.000 1.076 57 R CA -0.161 56.017 56.100 0.131 0.000 1.160 57 R CB 0.491 30.823 30.300 0.054 0.000 1.054 57 R HN 0.452 nan 8.270 nan 0.000 0.507 58 F N -2.728 117.181 119.950 -0.068 0.000 2.741 58 F HA 0.478 5.009 4.527 0.007 0.000 0.313 58 F C -1.008 174.523 175.800 -0.450 0.000 1.153 58 F CA -1.548 56.284 58.000 -0.279 0.000 0.931 58 F CB 1.107 40.032 39.000 -0.126 0.000 1.335 58 F HN 0.128 nan 8.300 nan 0.000 0.460 59 R N 1.457 121.539 120.500 -0.697 0.000 2.234 59 R HA 0.446 4.790 4.340 0.007 0.000 0.324 59 R C 0.731 176.957 176.300 -0.124 0.000 1.054 59 R CA -0.124 55.687 56.100 -0.480 0.000 0.912 59 R CB 1.742 31.727 30.300 -0.525 0.000 1.030 59 R HN 0.792 nan 8.270 nan 0.000 0.455 60 V N 1.004 120.863 119.914 -0.092 0.000 3.623 60 V HA 0.186 4.310 4.120 0.007 0.000 0.271 60 V C 1.121 177.289 176.094 0.124 0.000 1.248 60 V CA 0.825 63.187 62.300 0.104 0.000 1.156 60 V CB -0.818 31.013 31.823 0.014 0.000 0.870 60 V HN 1.048 nan 8.190 nan 0.000 0.453 61 G N 1.345 110.184 108.800 0.065 0.000 2.596 61 G HA2 -0.372 3.592 3.960 0.007 0.000 0.295 61 G HA3 -0.372 3.592 3.960 0.007 0.000 0.295 61 G C 0.869 175.821 174.900 0.087 0.000 1.240 61 G CA 0.635 45.796 45.100 0.101 0.000 0.985 61 G HN 0.787 nan 8.290 nan 0.000 0.555 62 S N 0.105 115.887 115.700 0.138 0.000 2.547 62 S HA 0.063 4.537 4.470 0.007 0.000 0.235 62 S C 2.379 176.908 174.600 -0.118 0.000 0.980 62 S CA 1.175 59.432 58.200 0.094 0.000 0.941 62 S CB -0.101 63.265 63.200 0.277 0.000 0.763 62 S HN 0.747 nan 8.310 nan 0.000 0.532 63 V N 1.821 121.760 119.914 0.043 0.000 2.568 63 V HA -0.200 3.924 4.120 0.007 0.000 0.253 63 V C 2.380 178.542 176.094 0.113 0.000 1.072 63 V CA 1.879 64.240 62.300 0.103 0.000 1.084 63 V CB -1.445 30.560 31.823 0.302 0.000 0.676 63 V HN 0.513 nan 8.190 nan 0.000 0.469 64 T N -0.203 114.385 114.554 0.055 0.000 2.721 64 T HA -0.287 4.067 4.350 0.007 0.000 0.268 64 T C 1.873 176.611 174.700 0.065 0.000 1.038 64 T CA 1.690 63.821 62.100 0.051 0.000 1.145 64 T CB -0.287 68.587 68.868 0.010 0.000 0.858 64 T HN 0.553 nan 8.240 nan 0.000 0.459 65 K N 0.916 121.229 120.400 -0.145 0.000 2.152 65 K HA -0.049 4.275 4.320 0.007 0.000 0.206 65 K C 2.693 179.227 176.600 -0.110 0.000 1.048 65 K CA 1.363 57.446 56.287 -0.341 0.000 0.933 65 K CB -0.163 31.787 32.500 -0.916 0.000 0.721 65 K HN 0.227 nan 8.250 nan 0.000 0.447 66 S N 0.687 116.379 115.700 -0.014 0.000 2.402 66 S HA -0.062 4.412 4.470 0.007 0.000 0.229 66 S C 1.663 176.349 174.600 0.143 0.000 1.021 66 S CA 1.051 59.342 58.200 0.150 0.000 0.974 66 S CB -0.248 63.155 63.200 0.339 0.000 0.800 66 S HN 0.185 nan 8.310 nan 0.000 0.484 67 F N 2.181 122.115 119.950 -0.026 0.000 2.134 67 F HA -0.092 4.438 4.527 0.007 0.000 0.299 67 F C 2.781 178.665 175.800 0.139 0.000 1.097 67 F CA 1.016 58.941 58.000 -0.125 0.000 1.264 67 F CB -0.833 37.818 39.000 -0.581 0.000 1.001 67 F HN 0.085 nan 8.300 nan 0.000 0.479 68 S N 0.081 116.030 115.700 0.416 0.000 2.359 68 S HA -0.225 4.249 4.470 0.007 0.000 0.224 68 S C 2.356 177.153 174.600 0.329 0.000 1.035 68 S CA 1.146 59.610 58.200 0.441 0.000 1.018 68 S CB -0.791 62.712 63.200 0.505 0.000 0.876 68 S HN 0.381 nan 8.310 nan 0.000 0.448 69 A N 1.034 124.078 122.820 0.373 0.000 1.933 69 A HA -0.041 4.283 4.320 0.007 0.000 0.218 69 A C 2.335 180.014 177.584 0.158 0.000 1.175 69 A CA 1.414 53.625 52.037 0.290 0.000 0.628 69 A CB -0.876 18.316 19.000 0.320 0.000 0.814 69 A HN 0.340 nan 8.150 nan 0.000 0.444 70 V N -0.324 119.686 119.914 0.160 0.000 2.343 70 V HA -0.247 3.877 4.120 0.007 0.000 0.247 70 V C 2.593 178.736 176.094 0.081 0.000 1.051 70 V CA 2.045 64.407 62.300 0.104 0.000 1.036 70 V CB -0.760 31.146 31.823 0.139 0.000 0.654 70 V HN 0.388 nan 8.190 nan 0.000 0.451 71 V N -0.232 119.749 119.914 0.111 0.000 2.287 71 V HA -0.285 3.839 4.120 0.007 0.000 0.248 71 V C 2.323 178.411 176.094 -0.010 0.000 1.053 71 V CA 2.142 64.467 62.300 0.042 0.000 1.027 71 V CB -0.590 31.245 31.823 0.021 0.000 0.646 71 V HN 0.444 nan 8.190 nan 0.000 0.447 72 L N -0.808 120.411 121.223 -0.006 0.000 2.042 72 L HA -0.214 4.130 4.340 0.007 0.000 0.210 72 L C 2.390 179.225 176.870 -0.057 0.000 1.076 72 L CA 1.563 56.367 54.840 -0.060 0.000 0.749 72 L CB -0.512 41.506 42.059 -0.069 0.000 0.893 72 L HN 0.309 nan 8.230 nan 0.000 0.432 73 L N -1.078 120.132 121.223 -0.022 0.000 2.156 73 L HA -0.181 4.163 4.340 0.007 0.000 0.208 73 L C 2.664 179.512 176.870 -0.037 0.000 1.095 73 L CA 0.934 55.755 54.840 -0.030 0.000 0.770 73 L CB -0.415 41.634 42.059 -0.017 0.000 0.914 73 L HN 0.325 nan 8.230 nan 0.000 0.439 74 Q N -0.020 119.763 119.800 -0.029 0.000 2.124 74 Q HA -0.184 4.160 4.340 0.007 0.000 0.202 74 Q C 2.351 178.321 176.000 -0.049 0.000 0.977 74 Q CA 1.264 57.047 55.803 -0.033 0.000 0.850 74 Q CB -0.149 28.576 28.738 -0.022 0.000 0.901 74 Q HN 0.533 nan 8.270 nan 0.000 0.429 75 L N -0.069 121.114 121.223 -0.068 0.000 2.083 75 L HA -0.170 4.174 4.340 0.007 0.000 0.209 75 L C 2.332 179.148 176.870 -0.090 0.000 1.083 75 L CA 0.639 55.424 54.840 -0.092 0.000 0.752 75 L CB -0.498 41.482 42.059 -0.133 0.000 0.899 75 L HN 0.088 nan 8.230 nan 0.000 0.433 76 V N -0.333 119.531 119.914 -0.084 0.000 2.295 76 V HA -0.291 3.833 4.120 0.007 0.000 0.246 76 V C 2.128 178.192 176.094 -0.049 0.000 1.049 76 V CA 1.891 64.150 62.300 -0.069 0.000 1.024 76 V CB -0.521 31.266 31.823 -0.060 0.000 0.648 76 V HN 0.419 nan 8.190 nan 0.000 0.447 77 D N 0.071 120.445 120.400 -0.045 0.000 2.149 77 D HA -0.169 4.475 4.640 0.007 0.000 0.198 77 D C 2.093 178.373 176.300 -0.033 0.000 0.990 77 D CA 1.254 55.232 54.000 -0.036 0.000 0.839 77 D CB -0.156 40.624 40.800 -0.033 0.000 0.948 77 D HN 0.583 nan 8.370 nan 0.000 0.460 78 E N -0.681 119.496 120.200 -0.039 0.000 2.502 78 E HA 0.180 4.534 4.350 0.007 0.000 0.194 78 E C 1.185 177.765 176.600 -0.034 0.000 1.062 78 E CA 0.349 56.728 56.400 -0.036 0.000 0.867 78 E CB 0.302 29.977 29.700 -0.041 0.000 0.888 78 E HN 0.274 nan 8.360 nan 0.000 0.510 79 G N 1.766 110.545 108.800 -0.035 0.000 2.143 79 G HA2 -0.344 3.620 3.960 0.007 0.000 0.249 79 G HA3 -0.344 3.620 3.960 0.007 0.000 0.249 79 G C 0.818 175.704 174.900 -0.024 0.000 0.981 79 G CA 0.602 45.688 45.100 -0.023 0.000 0.665 79 G HN 0.260 nan 8.290 nan 0.000 0.528 80 K N -1.281 119.087 120.400 -0.054 0.000 2.379 80 K HA 0.471 4.796 4.320 0.007 0.000 0.194 80 K C 0.389 176.906 176.600 -0.139 0.000 1.031 80 K CA 0.383 56.626 56.287 -0.072 0.000 1.037 80 K CB 0.578 33.018 32.500 -0.100 0.000 0.824 80 K HN 0.364 nan 8.250 nan 0.000 0.516 81 L N 0.585 121.713 121.223 -0.158 0.000 2.455 81 L HA 0.353 4.697 4.340 0.007 0.000 0.264 81 L C -2.097 174.725 176.870 -0.079 0.000 0.968 81 L CA -0.569 54.102 54.840 -0.281 0.000 0.827 81 L CB 2.139 43.983 42.059 -0.358 0.000 1.317 81 L HN -0.171 nan 8.230 nan 0.000 0.407 82 D N 4.176 124.606 120.400 0.049 0.000 2.344 82 D HA 0.288 4.932 4.640 0.007 0.000 0.239 82 D C 0.956 177.289 176.300 0.055 0.000 1.064 82 D CA -0.309 53.731 54.000 0.066 0.000 0.829 82 D CB 1.663 42.528 40.800 0.108 0.000 1.129 82 D HN 0.689 nan 8.370 nan 0.000 0.506 83 L N 2.281 123.508 121.223 0.008 0.000 2.187 83 L HA -0.115 4.229 4.340 0.007 0.000 0.213 83 L C 1.126 178.009 176.870 0.020 0.000 1.100 83 L CA 0.983 55.822 54.840 -0.001 0.000 0.765 83 L CB 0.017 42.066 42.059 -0.016 0.000 0.904 83 L HN 0.380 nan 8.230 nan 0.000 0.437 84 D N -0.002 120.415 120.400 0.028 0.000 2.342 84 D HA 0.195 4.839 4.640 0.007 0.000 0.221 84 D C 0.729 177.049 176.300 0.033 0.000 1.101 84 D CA 0.154 54.169 54.000 0.025 0.000 0.837 84 D CB 0.420 41.228 40.800 0.014 0.000 0.938 84 D HN 0.182 nan 8.370 nan 0.000 0.508 85 A N 0.911 123.772 122.820 0.067 0.000 2.304 85 A HA 0.378 4.702 4.320 0.007 0.000 0.271 85 A C 0.713 178.328 177.584 0.052 0.000 1.091 85 A CA -0.397 51.671 52.037 0.052 0.000 0.812 85 A CB 0.692 19.743 19.000 0.084 0.000 1.056 85 A HN 0.107 nan 8.150 nan 0.000 0.489 86 S N 0.909 116.597 115.700 -0.020 0.000 2.562 86 S HA 0.154 4.628 4.470 0.007 0.000 0.281 86 S C 1.139 175.744 174.600 0.009 0.000 1.333 86 S CA -0.101 58.087 58.200 -0.019 0.000 1.052 86 S CB 0.574 63.741 63.200 -0.056 0.000 0.884 86 S HN 0.831 nan 8.310 nan 0.000 0.506 87 V N 3.735 123.673 119.914 0.040 0.000 2.324 87 V HA -0.181 3.943 4.120 0.007 0.000 0.250 87 V C 2.237 178.355 176.094 0.040 0.000 1.060 87 V CA 2.275 64.621 62.300 0.078 0.000 1.042 87 V CB -1.105 30.733 31.823 0.023 0.000 0.650 87 V HN 0.842 nan 8.190 nan 0.000 0.450 88 N N -0.320 118.367 118.700 -0.022 0.000 2.520 88 N HA -0.097 4.647 4.740 0.007 0.000 0.185 88 N C 1.773 177.212 175.510 -0.119 0.000 1.068 88 N CA 1.247 54.269 53.050 -0.047 0.000 0.911 88 N CB -0.408 38.054 38.487 -0.042 0.000 0.961 88 N HN 0.456 nan 8.380 nan 0.000 0.446 89 T N -0.215 114.193 114.554 -0.242 0.000 2.788 89 T HA -0.112 4.242 4.350 0.007 0.000 0.268 89 T C 1.087 175.495 174.700 -0.487 0.000 1.044 89 T CA 1.258 63.090 62.100 -0.446 0.000 1.139 89 T CB -0.167 68.261 68.868 -0.733 0.000 0.867 89 T HN 0.344 nan 8.240 nan 0.000 0.454 90 Y N -0.226 120.045 120.300 -0.048 0.000 2.524 90 Y HA 0.443 4.997 4.550 0.007 0.000 0.270 90 Y C 0.918 176.784 175.900 -0.057 0.000 1.094 90 Y CA -0.098 57.968 58.100 -0.056 0.000 1.276 90 Y CB 0.341 38.760 38.460 -0.069 0.000 1.130 90 Y HN 0.037 nan 8.280 nan 0.000 0.536 91 L N 3.096 124.364 121.223 0.076 0.000 2.502 91 L HA 0.387 4.731 4.340 0.007 0.000 0.247 91 L C -2.700 174.171 176.870 0.001 0.000 1.180 91 L CA -2.004 52.852 54.840 0.027 0.000 0.956 91 L CB 0.934 43.002 42.059 0.016 0.000 1.282 91 L HN -0.223 nan 8.230 nan 0.000 0.470 92 P HA 0.039 nan 4.420 nan 0.000 0.262 92 P C 1.061 178.354 177.300 -0.012 0.000 1.182 92 P CA 0.865 63.952 63.100 -0.022 0.000 0.761 92 P CB 0.935 32.621 31.700 -0.023 0.000 0.795 93 G N 2.128 110.919 108.800 -0.014 0.000 2.184 93 G HA2 -0.336 3.628 3.960 0.007 0.000 0.264 93 G HA3 -0.336 3.628 3.960 0.007 0.000 0.264 93 G C 0.621 175.522 174.900 0.002 0.000 0.975 93 G CA 0.340 45.437 45.100 -0.005 0.000 0.642 93 G HN 0.544 nan 8.290 nan 0.000 0.536 94 L N -0.114 121.110 121.223 0.002 0.000 2.005 94 L HA 0.417 4.761 4.340 0.007 0.000 0.207 94 L C 1.409 178.288 176.870 0.014 0.000 1.072 94 L CA 1.694 56.539 54.840 0.009 0.000 0.744 94 L CB -0.069 41.993 42.059 0.006 0.000 0.895 94 L HN 0.358 nan 8.230 nan 0.000 0.433 95 L N 0.427 121.656 121.223 0.011 0.000 2.325 95 L HA 0.327 4.671 4.340 0.007 0.000 0.278 95 L C -1.323 175.555 176.870 0.014 0.000 1.023 95 L CA -1.730 53.120 54.840 0.017 0.000 0.811 95 L CB 0.944 43.012 42.059 0.016 0.000 1.249 95 L HN -0.068 nan 8.230 nan 0.000 0.431 96 P HA -0.111 nan 4.420 nan 0.000 0.222 96 P C -0.040 177.266 177.300 0.010 0.000 1.147 96 P CA 0.959 64.067 63.100 0.014 0.000 0.790 96 P CB 0.202 31.913 31.700 0.018 0.000 0.780 97 D N 0.929 121.337 120.400 0.012 0.000 2.427 97 D HA 0.022 4.666 4.640 0.007 0.000 0.226 97 D C 0.587 176.888 176.300 0.002 0.000 1.076 97 D CA -0.420 53.585 54.000 0.009 0.000 0.849 97 D CB 0.394 41.203 40.800 0.015 0.000 1.052 97 D HN -0.046 nan 8.370 nan 0.000 0.515 98 D N 3.209 123.605 120.400 -0.005 0.000 2.363 98 D HA -0.093 4.551 4.640 0.007 0.000 0.226 98 D C 0.862 177.153 176.300 -0.015 0.000 1.020 98 D CA 0.102 54.093 54.000 -0.016 0.000 0.892 98 D CB 0.315 41.100 40.800 -0.025 0.000 0.900 98 D HN 0.188 nan 8.370 nan 0.000 0.531 99 R N 0.190 120.686 120.500 -0.006 0.000 2.276 99 R HA 0.261 4.605 4.340 0.007 0.000 0.196 99 R C 0.744 177.045 176.300 0.002 0.000 0.961 99 R CA -0.244 55.854 56.100 -0.003 0.000 1.024 99 R CB 0.037 30.337 30.300 0.001 0.000 0.940 99 R HN 0.304 nan 8.270 nan 0.000 0.480 100 I N 2.605 123.178 120.570 0.005 0.000 2.598 100 I HA -0.076 4.098 4.170 0.007 0.000 0.284 100 I C 1.048 177.168 176.117 0.006 0.000 1.140 100 I CA 0.428 61.733 61.300 0.008 0.000 1.420 100 I CB 0.656 38.662 38.000 0.010 0.000 1.387 100 I HN 0.056 nan 8.210 nan 0.000 0.553 101 T N 2.358 116.917 114.554 0.008 0.000 2.944 101 T HA 0.332 4.686 4.350 0.007 0.000 0.284 101 T C 1.103 175.805 174.700 0.002 0.000 1.010 101 T CA -0.924 61.184 62.100 0.014 0.000 1.025 101 T CB 1.842 70.720 68.868 0.017 0.000 1.079 101 T HN 0.234 nan 8.240 nan 0.000 0.516 102 V N 1.121 121.043 119.914 0.013 0.000 2.343 102 V HA -0.114 4.010 4.120 0.007 0.000 0.247 102 V C 3.006 179.070 176.094 -0.050 0.000 1.051 102 V CA 2.077 64.358 62.300 -0.032 0.000 1.036 102 V CB -0.977 30.833 31.823 -0.021 0.000 0.654 102 V HN 0.931 nan 8.190 nan 0.000 0.451 103 R N -0.312 120.177 120.500 -0.018 0.000 2.081 103 R HA -0.211 4.133 4.340 0.007 0.000 0.235 103 R C 2.422 178.724 176.300 0.004 0.000 1.131 103 R CA 1.844 57.940 56.100 -0.007 0.000 0.960 103 R CB -0.177 30.128 30.300 0.007 0.000 0.856 103 R HN 0.609 nan 8.270 nan 0.000 0.436 104 Q N -0.456 119.347 119.800 0.004 0.000 2.084 104 Q HA -0.137 4.207 4.340 0.007 0.000 0.202 104 Q C 2.166 178.154 176.000 -0.020 0.000 0.978 104 Q CA 1.739 57.550 55.803 0.014 0.000 0.844 104 Q CB 0.015 28.764 28.738 0.018 0.000 0.898 104 Q HN 0.188 nan 8.270 nan 0.000 0.426 105 V N 0.849 120.722 119.914 -0.068 0.000 2.287 105 V HA -0.291 3.833 4.120 0.007 0.000 0.248 105 V C 2.112 178.063 176.094 -0.239 0.000 1.053 105 V CA 1.857 64.067 62.300 -0.150 0.000 1.027 105 V CB -0.406 31.309 31.823 -0.180 0.000 0.646 105 V HN 0.449 nan 8.190 nan 0.000 0.447 106 M N 0.415 119.902 119.600 -0.189 0.000 2.476 106 M HA -0.063 4.421 4.480 0.007 0.000 0.262 106 M C 1.720 178.115 176.300 0.158 0.000 1.079 106 M CA 1.537 56.781 55.300 -0.093 0.000 1.104 106 M CB -0.259 32.330 32.600 -0.018 0.000 1.409 106 M HN 0.542 nan 8.290 nan 0.000 0.467 107 S N -2.249 113.509 115.700 0.097 0.000 2.568 107 S HA 0.093 4.567 4.470 0.007 0.000 0.232 107 S C 0.226 174.944 174.600 0.196 0.000 0.975 107 S CA -0.496 57.871 58.200 0.278 0.000 0.949 107 S CB -0.320 63.035 63.200 0.258 0.000 0.829 107 S HN 0.498 nan 8.310 nan 0.000 0.479 108 H N 1.142 120.254 119.070 0.069 0.000 2.770 108 H HA -0.104 4.456 4.556 0.007 0.000 0.309 108 H C 0.324 175.614 175.328 -0.062 0.000 1.206 108 H CA 1.043 57.016 56.048 -0.126 0.000 1.147 108 H CB -1.665 27.819 29.762 -0.462 0.000 1.422 108 H HN 0.610 nan 8.280 nan 0.000 0.420 109 R N -0.146 120.408 120.500 0.090 0.000 2.543 109 R HA 0.104 4.448 4.340 0.007 0.000 0.323 109 R C 1.715 178.046 176.300 0.052 0.000 1.002 109 R CA 0.709 56.862 56.100 0.089 0.000 1.106 109 R CB 0.599 30.972 30.300 0.122 0.000 1.280 109 R HN 0.308 nan 8.270 nan 0.000 0.549 110 S N -0.606 115.112 115.700 0.030 0.000 2.489 110 S HA 0.047 4.521 4.470 0.007 0.000 0.228 110 S C 1.631 176.252 174.600 0.036 0.000 0.995 110 S CA 0.683 58.898 58.200 0.025 0.000 0.934 110 S CB 0.294 63.499 63.200 0.009 0.000 0.771 110 S HN 0.444 nan 8.310 nan 0.000 0.522 111 G N 0.941 109.764 108.800 0.038 0.000 2.179 111 G HA2 -0.239 3.725 3.960 0.007 0.000 0.260 111 G HA3 -0.239 3.725 3.960 0.007 0.000 0.260 111 G C -0.006 174.938 174.900 0.073 0.000 0.977 111 G CA 0.257 45.388 45.100 0.052 0.000 0.641 111 G HN 0.553 nan 8.290 nan 0.000 0.533 112 L N 0.539 121.803 121.223 0.069 0.000 2.455 112 L HA 0.351 4.695 4.340 0.007 0.000 0.272 112 L C 1.084 178.022 176.870 0.114 0.000 1.174 112 L CA -0.988 53.915 54.840 0.104 0.000 0.869 112 L CB 0.324 42.437 42.059 0.090 0.000 1.130 112 L HN 0.254 nan 8.230 nan 0.000 0.474 113 Y N 3.260 123.579 120.300 0.032 0.000 2.497 113 Y HA -0.053 4.501 4.550 0.007 0.000 0.334 113 Y C 0.503 176.383 175.900 -0.033 0.000 1.199 113 Y CA -0.263 57.819 58.100 -0.029 0.000 1.425 113 Y CB 0.498 38.920 38.460 -0.064 0.000 1.291 113 Y HN 0.492 nan 8.280 nan 0.000 0.562 114 D N 5.626 125.498 120.400 -0.880 0.000 2.393 114 D HA -0.039 4.605 4.640 0.007 0.000 0.232 114 D C 0.484 176.207 176.300 -0.961 0.000 1.192 114 D CA -0.152 53.413 54.000 -0.724 0.000 0.882 114 D CB -0.018 40.466 40.800 -0.526 0.000 1.038 114 D HN 0.682 nan 8.370 nan 0.000 0.499 115 Y N 1.429 121.543 120.300 -0.309 0.000 2.384 115 Y HA -0.181 4.373 4.550 0.006 0.000 0.289 115 Y C 2.103 177.903 175.900 -0.167 0.000 1.152 115 Y CA 1.319 59.351 58.100 -0.113 0.000 1.258 115 Y CB -1.206 37.250 38.460 -0.006 0.000 0.979 115 Y HN 0.290 nan 8.280 nan 0.000 0.549 116 T N -2.438 111.657 114.554 -0.765 0.000 3.007 116 T HA -0.135 4.219 4.350 0.007 0.000 0.270 116 T C 1.275 175.784 174.700 -0.318 0.000 1.107 116 T CA 1.255 63.067 62.100 -0.481 0.000 1.118 116 T CB -0.860 67.859 68.868 -0.247 0.000 0.889 116 T HN 0.630 nan 8.240 nan 0.000 0.506 117 N N 1.328 119.857 118.700 -0.286 0.000 2.364 117 N HA -0.068 4.676 4.740 0.007 0.000 0.183 117 N C 0.605 176.089 175.510 -0.043 0.000 1.022 117 N CA 1.069 54.036 53.050 -0.137 0.000 0.883 117 N CB -0.016 38.370 38.487 -0.169 0.000 0.965 117 N HN 0.392 nan 8.380 nan 0.000 0.438 118 D N -0.440 119.946 120.400 -0.024 0.000 2.340 118 D HA 0.120 4.764 4.640 0.007 0.000 0.217 118 D C 1.223 177.463 176.300 -0.101 0.000 1.081 118 D CA 0.283 54.300 54.000 0.028 0.000 0.842 118 D CB 0.313 41.203 40.800 0.150 0.000 0.934 118 D HN 0.318 nan 8.370 nan 0.000 0.511 119 M N -1.031 118.366 119.600 -0.338 0.000 2.556 119 M HA 0.119 4.603 4.480 0.007 0.000 0.264 119 M C 0.265 176.197 176.300 -0.615 0.000 1.163 119 M CA 0.735 55.648 55.300 -0.644 0.000 1.186 119 M CB 0.455 32.267 32.600 -1.314 0.000 1.321 119 M HN -0.130 nan 8.290 nan 0.000 0.485 120 F N -0.267 119.633 119.950 -0.084 0.000 2.772 120 F HA 0.464 4.995 4.527 0.007 0.000 0.302 120 F C 1.697 177.471 175.800 -0.044 0.000 1.136 120 F CA -0.687 57.260 58.000 -0.089 0.000 1.322 120 F CB -1.258 37.644 39.000 -0.163 0.000 0.967 120 F HN -0.011 nan 8.300 nan 0.000 0.513 121 A N -0.692 122.173 122.820 0.074 0.000 1.948 121 A HA -0.180 4.144 4.320 0.007 0.000 0.220 121 A C 1.149 178.777 177.584 0.073 0.000 1.177 121 A CA 1.468 53.545 52.037 0.066 0.000 0.636 121 A CB -0.418 18.610 19.000 0.048 0.000 0.815 121 A HN 0.326 nan 8.150 nan 0.000 0.449 122 Q N -0.974 118.877 119.800 0.084 0.000 2.348 122 Q HA 0.469 4.813 4.340 0.007 0.000 0.265 122 Q C 0.810 176.876 176.000 0.110 0.000 0.998 122 Q CA 0.096 55.947 55.803 0.080 0.000 0.831 122 Q CB 1.557 30.335 28.738 0.067 0.000 1.251 122 Q HN 0.343 nan 8.270 nan 0.000 0.456 123 T N 0.601 115.204 114.554 0.081 0.000 2.614 123 T HA -0.117 4.237 4.350 0.007 0.000 0.263 123 T C 1.535 176.296 174.700 0.102 0.000 1.055 123 T CA 1.502 63.640 62.100 0.064 0.000 1.162 123 T CB 0.032 68.902 68.868 0.003 0.000 0.863 123 T HN 0.359 nan 8.240 nan 0.000 0.414 124 V N 2.199 122.168 119.914 0.092 0.000 2.379 124 V HA -0.041 4.083 4.120 0.007 0.000 0.245 124 V C -0.664 175.535 176.094 0.175 0.000 1.044 124 V CA 1.351 63.736 62.300 0.142 0.000 1.036 124 V CB -1.397 30.485 31.823 0.098 0.000 0.664 124 V HN 0.350 nan 8.190 nan 0.000 0.453 125 P HA -0.129 nan 4.420 nan 0.000 0.215 125 P C 1.743 179.120 177.300 0.130 0.000 1.153 125 P CA 1.905 65.068 63.100 0.104 0.000 0.853 125 P CB -0.299 31.447 31.700 0.076 0.000 0.788 126 G N -1.011 107.900 108.800 0.185 0.000 2.418 126 G HA2 -0.284 3.680 3.960 0.007 0.000 0.217 126 G HA3 -0.284 3.680 3.960 0.007 0.000 0.217 126 G C 1.392 176.506 174.900 0.356 0.000 1.158 126 G CA 0.333 45.589 45.100 0.260 0.000 0.771 126 G HN 0.188 nan 8.290 nan 0.000 0.545 127 F N 1.492 121.547 119.950 0.176 0.000 2.134 127 F HA -0.010 4.521 4.527 0.006 0.000 0.299 127 F C 2.424 178.292 175.800 0.114 0.000 1.097 127 F CA 1.910 59.969 58.000 0.100 0.000 1.264 127 F CB -0.295 38.698 39.000 -0.011 0.000 1.001 127 F HN 0.300 nan 8.300 nan 0.000 0.479 128 E N -0.162 119.993 120.200 -0.075 0.000 2.204 128 E HA -0.208 4.146 4.350 0.007 0.000 0.195 128 E C 2.233 178.761 176.600 -0.120 0.000 0.990 128 E CA 1.316 57.610 56.400 -0.176 0.000 0.821 128 E CB -0.190 29.501 29.700 -0.015 0.000 0.750 128 E HN 0.547 nan 8.360 nan 0.000 0.477 129 S N -0.214 115.473 115.700 -0.023 0.000 2.406 129 S HA -0.107 4.367 4.470 0.007 0.000 0.228 129 S C 2.047 176.669 174.600 0.037 0.000 1.020 129 S CA 1.086 59.293 58.200 0.012 0.000 0.965 129 S CB -0.016 63.209 63.200 0.041 0.000 0.798 129 S HN 0.262 nan 8.310 nan 0.000 0.488 130 V N 0.681 120.640 119.914 0.074 0.000 3.565 130 V HA 0.280 4.404 4.120 0.007 0.000 0.260 130 V C 2.418 178.614 176.094 0.170 0.000 1.231 130 V CA 0.408 62.845 62.300 0.228 0.000 1.100 130 V CB -0.793 31.259 31.823 0.381 0.000 0.807 130 V HN 0.573 nan 8.190 nan 0.000 0.454 131 R N 3.292 123.734 120.500 -0.096 0.000 2.120 131 R HA -0.098 4.246 4.340 0.007 0.000 0.234 131 R C 1.410 177.698 176.300 -0.020 0.000 1.123 131 R CA 2.105 58.115 56.100 -0.150 0.000 0.975 131 R CB -0.872 28.988 30.300 -0.733 0.000 0.866 131 R HN 0.702 nan 8.270 nan 0.000 0.446 132 N N 0.602 119.269 118.700 -0.054 0.000 2.234 132 N HA 0.097 4.841 4.740 0.007 0.000 0.227 132 N C -0.776 174.697 175.510 -0.063 0.000 1.151 132 N CA -0.295 52.725 53.050 -0.050 0.000 0.865 132 N CB 0.503 38.949 38.487 -0.068 0.000 1.066 132 N HN 0.156 nan 8.380 nan 0.000 0.515 133 K N 0.262 120.631 120.400 -0.051 0.000 2.110 133 K HA 0.472 4.796 4.320 0.007 0.000 0.263 133 K C -0.765 175.722 176.600 -0.188 0.000 0.975 133 K CA -0.746 55.421 56.287 -0.199 0.000 0.895 133 K CB 2.446 34.721 32.500 -0.376 0.000 1.060 133 K HN -0.164 nan 8.250 nan 0.000 0.448 134 V N 4.142 123.888 119.914 -0.279 0.000 2.384 134 V HA 0.377 4.501 4.120 0.007 0.000 0.287 134 V C -0.815 175.121 176.094 -0.263 0.000 1.020 134 V CA -0.723 61.484 62.300 -0.155 0.000 0.850 134 V CB 0.443 32.194 31.823 -0.121 0.000 0.987 134 V HN 0.532 nan 8.190 nan 0.000 0.436 135 F N 2.207 122.203 119.950 0.076 0.000 2.492 135 F HA 0.602 5.132 4.527 0.006 0.000 0.327 135 F C 0.910 176.699 175.800 -0.019 0.000 1.079 135 F CA -0.454 57.563 58.000 0.030 0.000 0.967 135 F CB 2.049 41.069 39.000 0.033 0.000 1.169 135 F HN 0.547 nan 8.300 nan 0.000 0.472 136 S N 1.169 116.968 115.700 0.164 0.000 2.632 136 S HA 0.224 4.698 4.470 0.007 0.000 0.267 136 S C 0.725 175.346 174.600 0.035 0.000 1.276 136 S CA -0.473 57.755 58.200 0.047 0.000 0.998 136 S CB 0.421 63.663 63.200 0.069 0.000 0.953 136 S HN 0.607 nan 8.310 nan 0.000 0.547 137 Y N 0.276 120.613 120.300 0.062 0.000 2.165 137 Y HA -0.163 4.391 4.550 0.006 0.000 0.286 137 Y C 3.025 178.921 175.900 -0.007 0.000 1.155 137 Y CA 1.667 59.774 58.100 0.013 0.000 1.164 137 Y CB -0.492 37.970 38.460 0.004 0.000 0.978 137 Y HN 0.705 nan 8.280 nan 0.000 0.513 138 Q N 0.885 120.792 119.800 0.178 0.000 2.135 138 Q HA -0.194 4.151 4.340 0.007 0.000 0.204 138 Q C 1.413 177.449 176.000 0.061 0.000 0.981 138 Q CA 2.047 57.909 55.803 0.099 0.000 0.856 138 Q CB -0.361 28.428 28.738 0.085 0.000 0.902 138 Q HN 0.365 nan 8.270 nan 0.000 0.425 139 D N -0.251 120.195 120.400 0.076 0.000 2.133 139 D HA -0.172 4.472 4.640 0.007 0.000 0.195 139 D C 1.841 178.112 176.300 -0.049 0.000 0.997 139 D CA 1.360 55.406 54.000 0.075 0.000 0.840 139 D CB -0.173 40.759 40.800 0.220 0.000 0.947 139 D HN 0.343 nan 8.370 nan 0.000 0.452 140 L N 0.415 121.537 121.223 -0.169 0.000 2.056 140 L HA -0.122 4.222 4.340 0.007 0.000 0.207 140 L C 2.413 179.085 176.870 -0.330 0.000 1.078 140 L CA 0.426 54.960 54.840 -0.510 0.000 0.749 140 L CB -0.281 41.409 42.059 -0.615 0.000 0.901 140 L HN 0.029 nan 8.230 nan 0.000 0.433 141 I N -0.007 120.502 120.570 -0.102 0.000 2.208 141 I HA -0.257 3.917 4.170 0.007 0.000 0.245 141 I C 2.559 178.689 176.117 0.022 0.000 1.097 141 I CA 1.708 63.005 61.300 -0.004 0.000 1.363 141 I CB -1.559 36.459 38.000 0.030 0.000 1.051 141 I HN 0.267 nan 8.210 nan 0.000 0.413 142 T N 1.752 116.314 114.554 0.013 0.000 2.746 142 T HA -0.124 4.230 4.350 0.007 0.000 0.267 142 T C 2.160 176.895 174.700 0.058 0.000 1.039 142 T CA 1.098 63.221 62.100 0.039 0.000 1.142 142 T CB -0.326 68.564 68.868 0.038 0.000 0.866 142 T HN 0.239 nan 8.240 nan 0.000 0.444 143 L N 0.776 122.014 121.223 0.025 0.000 2.042 143 L HA -0.131 4.213 4.340 0.007 0.000 0.210 143 L C 2.879 179.891 176.870 0.236 0.000 1.076 143 L CA 1.279 56.175 54.840 0.094 0.000 0.749 143 L CB -0.669 41.389 42.059 -0.001 0.000 0.893 143 L HN 0.293 nan 8.230 nan 0.000 0.432 144 S N 0.236 116.078 115.700 0.238 0.000 2.370 144 S HA -0.147 4.327 4.470 0.007 0.000 0.226 144 S C 1.889 176.673 174.600 0.306 0.000 1.033 144 S CA 1.175 59.594 58.200 0.365 0.000 1.011 144 S CB -0.224 63.162 63.200 0.311 0.000 0.852 144 S HN 0.352 nan 8.310 nan 0.000 0.457 145 L N 0.715 122.051 121.223 0.189 0.000 2.551 145 L HA 0.072 4.416 4.340 0.007 0.000 0.228 145 L C 2.269 179.203 176.870 0.107 0.000 1.153 145 L CA 0.591 55.512 54.840 0.134 0.000 0.851 145 L CB -0.312 41.799 42.059 0.087 0.000 0.959 145 L HN 0.297 nan 8.230 nan 0.000 0.451 146 K N -0.944 119.534 120.400 0.130 0.000 2.280 146 K HA -0.047 4.277 4.320 0.007 0.000 0.202 146 K C 0.395 176.939 176.600 -0.093 0.000 1.047 146 K CA 0.672 56.978 56.287 0.033 0.000 0.942 146 K CB -0.038 32.488 32.500 0.042 0.000 0.739 146 K HN 0.430 nan 8.250 nan 0.000 0.457 147 H N -0.555 118.447 119.070 -0.113 0.000 2.479 147 H HA 0.208 4.768 4.556 0.007 0.000 0.335 147 H C 0.452 175.731 175.328 -0.081 0.000 1.142 147 H CA -0.789 55.126 56.048 -0.222 0.000 1.234 147 H CB 1.515 30.891 29.762 -0.644 0.000 1.503 147 H HN 0.124 nan 8.280 nan 0.000 0.510 148 G N 0.848 109.668 108.800 0.034 0.000 2.606 148 G HA2 0.269 4.233 3.960 0.007 0.000 0.252 148 G HA3 0.269 4.233 3.960 0.007 0.000 0.252 148 G C 0.446 175.406 174.900 0.099 0.000 1.206 148 G CA -0.461 44.671 45.100 0.053 0.000 0.861 148 G HN 0.515 nan 8.290 nan 0.000 0.561 149 V N -0.912 119.056 119.914 0.089 0.000 3.139 149 V HA 0.342 4.466 4.120 0.007 0.000 0.307 149 V C 1.386 177.538 176.094 0.097 0.000 1.095 149 V CA 0.709 63.070 62.300 0.102 0.000 1.160 149 V CB 0.872 32.740 31.823 0.075 0.000 1.003 149 V HN 0.953 nan 8.190 nan 0.000 0.489 150 T N -0.905 113.713 114.554 0.106 0.000 3.081 150 T HA 0.200 4.554 4.350 0.007 0.000 0.250 150 T C 0.503 175.243 174.700 0.067 0.000 1.100 150 T CA 0.391 62.548 62.100 0.095 0.000 1.038 150 T CB -0.812 68.118 68.868 0.103 0.000 0.962 150 T HN 1.108 nan 8.240 nan 0.000 0.516 151 N N -0.095 118.641 118.700 0.060 0.000 3.127 151 N HA 0.424 5.168 4.740 0.007 0.000 0.239 151 N C -1.209 174.329 175.510 0.048 0.000 1.407 151 N CA -0.816 52.265 53.050 0.052 0.000 0.891 151 N CB 1.352 39.871 38.487 0.053 0.000 1.447 151 N HN 0.149 nan 8.380 nan 0.000 0.507 152 A N 0.465 123.311 122.820 0.043 0.000 2.466 152 A HA 0.412 4.736 4.320 0.007 0.000 0.238 152 A C -2.231 175.377 177.584 0.040 0.000 1.074 152 A CA -0.687 51.373 52.037 0.038 0.000 0.774 152 A CB -0.815 18.206 19.000 0.034 0.000 1.015 152 A HN 0.537 nan 8.150 nan 0.000 0.498 153 P HA 0.216 nan 4.420 nan 0.000 0.262 153 P C 1.030 178.354 177.300 0.039 0.000 1.182 153 P CA 1.876 64.996 63.100 0.034 0.000 0.761 153 P CB 0.490 32.205 31.700 0.026 0.000 0.795 154 G N 3.037 111.865 108.800 0.046 0.000 2.234 154 G HA2 -0.358 3.606 3.960 0.007 0.000 0.260 154 G HA3 -0.358 3.606 3.960 0.007 0.000 0.260 154 G C 1.096 176.037 174.900 0.068 0.000 0.987 154 G CA 0.396 45.529 45.100 0.056 0.000 0.625 154 G HN 0.687 nan 8.290 nan 0.000 0.532 155 A N -0.500 122.358 122.820 0.063 0.000 2.123 155 A HA 0.762 5.086 4.320 0.007 0.000 0.214 155 A C 1.302 178.935 177.584 0.082 0.000 1.152 155 A CA 1.913 53.989 52.037 0.065 0.000 0.728 155 A CB -0.052 18.980 19.000 0.054 0.000 0.814 155 A HN 2.279 nan 8.150 nan 0.000 0.464 156 A N -1.743 121.135 122.820 0.096 0.000 2.566 156 A HA 0.508 4.832 4.320 0.007 0.000 0.297 156 A C -1.137 176.539 177.584 0.154 0.000 1.059 156 A CA -0.541 51.568 52.037 0.120 0.000 0.691 156 A CB 0.285 19.341 19.000 0.093 0.000 1.282 156 A HN 0.596 nan 8.150 nan 0.000 0.401 157 Y N 1.894 122.244 120.300 0.083 0.000 2.402 157 Y HA 0.521 5.075 4.550 0.007 0.000 0.333 157 Y C 0.423 176.367 175.900 0.073 0.000 1.076 157 Y CA 0.877 59.034 58.100 0.094 0.000 1.299 157 Y CB 0.842 39.369 38.460 0.112 0.000 1.197 157 Y HN 0.763 nan 8.280 nan 0.000 0.517 158 S N 7.026 122.405 115.700 -0.534 0.000 2.609 158 S HA 0.174 4.648 4.470 0.007 0.000 0.250 158 S C -1.488 172.765 174.600 -0.579 0.000 1.112 158 S CA -0.614 57.306 58.200 -0.467 0.000 1.102 158 S CB -0.200 62.903 63.200 -0.162 0.000 1.124 158 S HN 0.703 nan 8.310 nan 0.000 0.460 159 Y N 3.962 123.690 120.300 -0.954 0.000 2.717 159 Y HA 0.362 4.916 4.550 0.006 0.000 0.330 159 Y C 0.329 175.913 175.900 -0.527 0.000 1.217 159 Y CA 1.251 58.766 58.100 -0.975 0.000 1.506 159 Y CB 0.495 38.505 38.460 -0.749 0.000 1.268 159 Y HN 0.579 nan 8.280 nan 0.000 0.561 160 S N 5.654 121.097 115.700 -0.429 0.000 2.668 160 S HA 0.248 4.722 4.470 0.007 0.000 0.277 160 S C 0.192 174.809 174.600 0.029 0.000 1.170 160 S CA -0.968 57.178 58.200 -0.090 0.000 0.994 160 S CB 0.640 63.816 63.200 -0.042 0.000 1.051 160 S HN 0.914 nan 8.310 nan 0.000 0.484 161 N N 2.632 121.379 118.700 0.079 0.000 2.205 161 N HA -0.114 4.630 4.740 0.007 0.000 0.186 161 N C 1.348 177.033 175.510 0.292 0.000 1.015 161 N CA 1.830 55.004 53.050 0.206 0.000 0.862 161 N CB -0.259 38.302 38.487 0.124 0.000 0.986 161 N HN 0.682 nan 8.380 nan 0.000 0.429 162 T N 1.731 116.435 114.554 0.250 0.000 2.759 162 T HA -0.092 4.262 4.350 0.007 0.000 0.269 162 T C 1.571 176.387 174.700 0.194 0.000 1.042 162 T CA 0.874 63.177 62.100 0.339 0.000 1.140 162 T CB -0.176 68.852 68.868 0.266 0.000 0.864 162 T HN 0.287 nan 8.240 nan 0.000 0.455 163 N N 0.745 119.535 118.700 0.151 0.000 2.149 163 N HA -0.044 4.700 4.740 0.007 0.000 0.188 163 N C 1.223 176.629 175.510 -0.173 0.000 1.019 163 N CA 1.111 54.156 53.050 -0.009 0.000 0.857 163 N CB -0.378 38.090 38.487 -0.032 0.000 0.997 163 N HN 0.403 nan 8.380 nan 0.000 0.426 164 F N 0.024 120.010 119.950 0.059 0.000 2.776 164 F HA 0.144 4.674 4.527 0.006 0.000 0.300 164 F C 2.018 177.872 175.800 0.090 0.000 1.116 164 F CA -0.146 57.893 58.000 0.067 0.000 1.375 164 F CB -0.032 39.029 39.000 0.103 0.000 1.109 164 F HN -0.215 nan 8.300 nan 0.000 0.585 165 V N -0.831 119.214 119.914 0.218 0.000 2.307 165 V HA -0.245 3.879 4.120 0.007 0.000 0.245 165 V C 2.298 178.372 176.094 -0.034 0.000 1.045 165 V CA 1.578 63.979 62.300 0.168 0.000 1.024 165 V CB -0.725 31.230 31.823 0.220 0.000 0.651 165 V HN 0.131 nan 8.190 nan 0.000 0.449 166 V N 0.582 120.459 119.914 -0.062 0.000 2.324 166 V HA -0.328 3.796 4.120 0.007 0.000 0.250 166 V C 2.760 178.708 176.094 -0.244 0.000 1.060 166 V CA 2.194 64.404 62.300 -0.149 0.000 1.042 166 V CB -1.327 30.420 31.823 -0.127 0.000 0.650 166 V HN 0.569 nan 8.190 nan 0.000 0.450 167 A N 0.558 123.197 122.820 -0.301 0.000 1.892 167 A HA -0.170 4.154 4.320 0.007 0.000 0.218 167 A C 2.444 179.874 177.584 -0.258 0.000 1.188 167 A CA 2.245 54.090 52.037 -0.321 0.000 0.631 167 A CB -1.339 17.402 19.000 -0.433 0.000 0.822 167 A HN 0.555 nan 8.150 nan 0.000 0.447 168 G N -1.260 107.384 108.800 -0.260 0.000 2.422 168 G HA2 -0.210 3.754 3.960 0.007 0.000 0.218 168 G HA3 -0.210 3.754 3.960 0.007 0.000 0.218 168 G C 1.647 176.112 174.900 -0.725 0.000 1.146 168 G CA 1.125 45.976 45.100 -0.416 0.000 0.769 168 G HN 0.457 nan 8.290 nan 0.000 0.547 169 M N -0.193 118.916 119.600 -0.819 0.000 2.159 169 M HA 0.084 4.568 4.480 0.007 0.000 0.263 169 M C 2.453 178.553 176.300 -0.333 0.000 1.063 169 M CA 1.049 55.979 55.300 -0.617 0.000 1.110 169 M CB -0.137 32.226 32.600 -0.396 0.000 1.374 169 M HN 0.203 nan 8.290 nan 0.000 0.411 170 L N -0.369 120.684 121.223 -0.284 0.000 2.046 170 L HA -0.235 4.109 4.340 0.007 0.000 0.208 170 L C 2.240 178.968 176.870 -0.237 0.000 1.077 170 L CA 1.237 55.938 54.840 -0.231 0.000 0.747 170 L CB -0.577 41.336 42.059 -0.244 0.000 0.896 170 L HN 0.321 nan 8.230 nan 0.000 0.432 171 I N -0.314 120.104 120.570 -0.253 0.000 2.163 171 I HA -0.299 3.875 4.170 0.007 0.000 0.243 171 I C 2.505 178.499 176.117 -0.206 0.000 1.085 171 I CA 1.490 62.654 61.300 -0.228 0.000 1.347 171 I CB -0.317 37.535 38.000 -0.248 0.000 1.044 171 I HN 0.296 nan 8.210 nan 0.000 0.408 172 E N 0.575 120.650 120.200 -0.208 0.000 2.072 172 E HA -0.272 4.082 4.350 0.007 0.000 0.191 172 E C 2.087 178.616 176.600 -0.118 0.000 0.985 172 E CA 1.099 57.420 56.400 -0.133 0.000 0.801 172 E CB -0.061 29.601 29.700 -0.063 0.000 0.750 172 E HN 0.294 nan 8.360 nan 0.000 0.452 173 K N 1.326 121.651 120.400 -0.125 0.000 2.026 173 K HA -0.109 4.215 4.320 0.007 0.000 0.208 173 K C 1.971 178.509 176.600 -0.103 0.000 1.048 173 K CA 1.026 57.260 56.287 -0.089 0.000 0.929 173 K CB -0.114 32.345 32.500 -0.068 0.000 0.713 173 K HN 0.037 nan 8.250 nan 0.000 0.439 174 L N 0.191 121.333 121.223 -0.136 0.000 2.240 174 L HA -0.049 4.295 4.340 0.007 0.000 0.211 174 L C 2.190 178.960 176.870 -0.167 0.000 1.106 174 L CA 1.480 56.236 54.840 -0.140 0.000 0.793 174 L CB -0.471 41.476 42.059 -0.188 0.000 0.927 174 L HN 0.463 nan 8.230 nan 0.000 0.446 175 T N -4.793 109.636 114.554 -0.209 0.000 3.015 175 T HA 0.189 4.543 4.350 0.007 0.000 0.250 175 T C 1.552 175.947 174.700 -0.508 0.000 1.057 175 T CA 0.535 62.443 62.100 -0.320 0.000 1.066 175 T CB 0.585 69.289 68.868 -0.274 0.000 0.959 175 T HN 0.365 nan 8.240 nan 0.000 0.488 176 G N 1.140 109.754 108.800 -0.309 0.000 2.155 176 G HA2 -0.234 3.730 3.960 0.007 0.000 0.257 176 G HA3 -0.234 3.730 3.960 0.007 0.000 0.257 176 G C -0.065 174.728 174.900 -0.178 0.000 0.983 176 G CA 0.607 45.560 45.100 -0.245 0.000 0.676 176 G HN 0.836 nan 8.290 nan 0.000 0.528 177 H N -0.426 118.609 119.070 -0.058 0.000 2.771 177 H HA 0.653 5.214 4.556 0.008 0.000 0.367 177 H C 0.629 175.915 175.328 -0.071 0.000 1.172 177 H CA -0.503 55.508 56.048 -0.062 0.000 1.186 177 H CB 1.581 31.293 29.762 -0.084 0.000 1.790 177 H HN 0.363 nan 8.280 nan 0.000 0.556 178 S N 0.133 115.886 115.700 0.088 0.000 2.593 178 S HA 0.011 4.485 4.470 0.007 0.000 0.269 178 S C 1.604 176.130 174.600 -0.123 0.000 1.334 178 S CA -0.211 57.999 58.200 0.016 0.000 1.015 178 S CB 0.994 64.219 63.200 0.042 0.000 0.912 178 S HN 0.594 nan 8.310 nan 0.000 0.541 179 V N -0.433 119.348 119.914 -0.222 0.000 2.490 179 V HA -0.039 4.085 4.120 0.007 0.000 0.250 179 V C 2.590 178.215 176.094 -0.782 0.000 1.061 179 V CA 1.751 63.668 62.300 -0.639 0.000 1.064 179 V CB -2.053 29.303 31.823 -0.779 0.000 0.670 179 V HN 1.025 nan 8.190 nan 0.000 0.461 180 A N 0.757 123.360 122.820 -0.360 0.000 1.902 180 A HA -0.176 4.148 4.320 0.007 0.000 0.217 180 A C 2.372 179.868 177.584 -0.147 0.000 1.181 180 A CA 2.719 54.694 52.037 -0.104 0.000 0.623 180 A CB -1.388 17.748 19.000 0.226 0.000 0.818 180 A HN 0.561 nan 8.150 nan 0.000 0.443 181 T N -0.084 114.386 114.554 -0.140 0.000 2.746 181 T HA -0.114 4.240 4.350 0.007 0.000 0.267 181 T C 1.844 176.423 174.700 -0.201 0.000 1.039 181 T CA 1.515 63.524 62.100 -0.152 0.000 1.142 181 T CB -0.218 68.551 68.868 -0.165 0.000 0.866 181 T HN 0.483 nan 8.240 nan 0.000 0.444 182 E N 0.413 120.465 120.200 -0.247 0.000 2.072 182 E HA -0.072 4.282 4.350 0.007 0.000 0.191 182 E C 2.090 178.527 176.600 -0.272 0.000 0.985 182 E CA 1.025 57.286 56.400 -0.232 0.000 0.801 182 E CB -0.390 29.156 29.700 -0.257 0.000 0.750 182 E HN 0.566 nan 8.360 nan 0.000 0.452 183 Y N 1.363 121.404 120.300 -0.431 0.000 2.165 183 Y HA -0.209 4.345 4.550 0.006 0.000 0.286 183 Y C 2.669 177.966 175.900 -1.005 0.000 1.155 183 Y CA 1.269 58.901 58.100 -0.781 0.000 1.164 183 Y CB -0.964 36.813 38.460 -1.138 0.000 0.978 183 Y HN 0.092 nan 8.280 nan 0.000 0.513 184 Q N 0.632 120.086 119.800 -0.577 0.000 2.020 184 Q HA -0.178 4.166 4.340 0.007 0.000 0.202 184 Q C 1.657 177.563 176.000 -0.156 0.000 0.982 184 Q CA 2.293 57.906 55.803 -0.317 0.000 0.838 184 Q CB -0.486 28.202 28.738 -0.083 0.000 0.899 184 Q HN 0.606 nan 8.270 nan 0.000 0.423 185 N N -1.207 117.410 118.700 -0.138 0.000 2.300 185 N HA -0.027 4.717 4.740 0.007 0.000 0.179 185 N C 1.539 177.019 175.510 -0.050 0.000 1.016 185 N CA 0.704 53.709 53.050 -0.075 0.000 0.876 185 N CB 0.068 38.507 38.487 -0.080 0.000 0.979 185 N HN 0.123 nan 8.380 nan 0.000 0.432 186 R N -0.291 120.170 120.500 -0.064 0.000 2.237 186 R HA 0.260 4.604 4.340 0.007 0.000 0.195 186 R C 1.189 177.503 176.300 0.024 0.000 0.956 186 R CA 0.536 56.626 56.100 -0.017 0.000 1.029 186 R CB 0.496 30.788 30.300 -0.014 0.000 0.972 186 R HN 0.246 nan 8.270 nan 0.000 0.493 187 I N -2.047 118.533 120.570 0.016 0.000 3.685 187 I HA 0.044 4.218 4.170 0.007 0.000 0.258 187 I C 0.950 177.216 176.117 0.249 0.000 1.135 187 I CA 0.014 61.402 61.300 0.147 0.000 1.436 187 I CB -0.078 38.061 38.000 0.233 0.000 1.670 187 I HN -0.136 nan 8.210 nan 0.000 0.424 188 F N 1.895 121.869 119.950 0.039 0.000 2.113 188 F HA -0.109 4.421 4.527 0.005 0.000 0.297 188 F C 2.718 178.499 175.800 -0.032 0.000 1.103 188 F CA 1.387 59.369 58.000 -0.030 0.000 1.248 188 F CB -1.856 37.078 39.000 -0.110 0.000 0.999 188 F HN 0.002 nan 8.300 nan 0.000 0.475 189 T N 1.371 116.022 114.554 0.161 0.000 2.701 189 T HA -0.070 4.284 4.350 0.007 0.000 0.263 189 T C -0.317 174.423 174.700 0.066 0.000 1.040 189 T CA 1.548 63.696 62.100 0.080 0.000 1.147 189 T CB -1.298 67.596 68.868 0.043 0.000 0.865 189 T HN 0.083 nan 8.240 nan 0.000 0.426 190 P HA 0.035 nan 4.420 nan 0.000 0.218 190 P C 1.130 178.465 177.300 0.059 0.000 1.148 190 P CA 0.980 64.110 63.100 0.050 0.000 0.822 190 P CB -0.191 31.535 31.700 0.045 0.000 0.784 191 L N -1.772 119.504 121.223 0.088 0.000 2.592 191 L HA 0.176 4.520 4.340 0.007 0.000 0.227 191 L C 0.653 177.561 176.870 0.063 0.000 1.127 191 L CA 0.027 54.918 54.840 0.085 0.000 0.884 191 L CB -0.918 41.219 42.059 0.129 0.000 1.065 191 L HN 0.102 nan 8.230 nan 0.000 0.457 192 N N 1.544 120.275 118.700 0.052 0.000 2.725 192 N HA -0.191 4.553 4.740 0.007 0.000 0.251 192 N C -0.251 175.255 175.510 -0.007 0.000 1.031 192 N CA -0.134 52.929 53.050 0.022 0.000 0.720 192 N CB -0.606 37.893 38.487 0.019 0.000 0.930 192 N HN 0.335 nan 8.380 nan 0.000 0.543 193 L N 2.161 123.368 121.223 -0.026 0.000 2.399 193 L HA 0.101 4.445 4.340 0.007 0.000 0.257 193 L C 2.016 178.731 176.870 -0.259 0.000 1.236 193 L CA 0.033 54.799 54.840 -0.123 0.000 1.144 193 L CB 0.023 41.989 42.059 -0.155 0.000 1.379 193 L HN 0.293 nan 8.230 nan 0.000 0.414 194 T N -4.072 110.379 114.554 -0.172 0.000 3.072 194 T HA -0.076 4.278 4.350 0.007 0.000 0.266 194 T C 0.869 175.423 174.700 -0.244 0.000 1.127 194 T CA 0.570 62.560 62.100 -0.183 0.000 1.107 194 T CB -0.027 68.805 68.868 -0.060 0.000 0.910 194 T HN 0.368 nan 8.240 nan 0.000 0.513 195 D N 1.044 121.288 120.400 -0.260 0.000 2.402 195 D HA 0.166 4.810 4.640 0.007 0.000 0.216 195 D C -0.194 175.879 176.300 -0.377 0.000 1.128 195 D CA 0.121 54.031 54.000 -0.150 0.000 0.833 195 D CB 0.745 41.511 40.800 -0.056 0.000 0.971 195 D HN 0.364 nan 8.370 nan 0.000 0.503 196 T N 0.613 114.633 114.554 -0.889 0.000 2.797 196 T HA 0.554 4.908 4.350 0.007 0.000 0.279 196 T C -0.474 173.337 174.700 -1.482 0.000 0.991 196 T CA -0.360 61.109 62.100 -1.052 0.000 0.979 196 T CB 1.084 69.247 68.868 -1.175 0.000 0.943 196 T HN -0.198 nan 8.240 nan 0.000 0.444 197 F N 1.274 120.839 119.950 -0.642 0.000 2.645 197 F HA 0.539 5.068 4.527 0.004 0.000 0.310 197 F C -0.998 174.778 175.800 -0.039 0.000 1.102 197 F CA -1.280 56.570 58.000 -0.250 0.000 0.952 197 F CB 1.784 40.685 39.000 -0.165 0.000 1.326 197 F HN 0.514 nan 8.300 nan 0.000 0.456 198 Y N 1.818 122.286 120.300 0.281 0.000 2.333 198 Y HA 0.497 5.051 4.550 0.006 0.000 0.324 198 Y C -0.219 175.800 175.900 0.197 0.000 1.033 198 Y CA -0.856 57.377 58.100 0.221 0.000 1.224 198 Y CB 1.548 40.217 38.460 0.349 0.000 1.120 198 Y HN 0.431 nan 8.280 nan 0.000 0.457 199 V N 2.020 121.884 119.914 -0.083 0.000 3.477 199 V HA 0.210 4.334 4.120 0.007 0.000 0.297 199 V C 0.724 176.745 176.094 -0.123 0.000 1.433 199 V CA -0.002 62.272 62.300 -0.044 0.000 1.052 199 V CB -0.631 31.145 31.823 -0.079 0.000 0.895 199 V HN 0.844 nan 8.190 nan 0.000 0.438 200 H N 4.417 123.257 119.070 -0.383 0.000 3.140 200 H HA 0.078 4.638 4.556 0.007 0.000 0.316 200 H C -1.671 173.591 175.328 -0.110 0.000 0.986 200 H CA 0.294 56.165 56.048 -0.295 0.000 1.397 200 H CB 1.720 31.215 29.762 -0.444 0.000 1.377 200 H HN 0.347 nan 8.280 nan 0.000 0.585 201 P HA 0.072 nan 4.420 nan 0.000 0.263 201 P C -0.158 176.959 177.300 -0.305 0.000 1.448 201 P CA -0.309 62.340 63.100 -0.753 0.000 0.983 201 P CB 0.227 31.482 31.700 -0.741 0.000 1.481 202 D N 1.315 121.585 120.400 -0.218 0.000 2.443 202 D HA -0.011 4.633 4.640 0.007 0.000 0.239 202 D C 1.330 177.553 176.300 -0.129 0.000 1.136 202 D CA 0.656 54.568 54.000 -0.147 0.000 0.879 202 D CB 1.154 41.880 40.800 -0.125 0.000 1.195 202 D HN 0.041 nan 8.370 nan 0.000 0.443 203 T N -0.517 113.979 114.554 -0.097 0.000 3.044 203 T HA 0.126 4.480 4.350 0.007 0.000 0.250 203 T C 0.922 175.567 174.700 -0.092 0.000 1.081 203 T CA -0.334 61.725 62.100 -0.069 0.000 1.040 203 T CB -0.008 68.838 68.868 -0.035 0.000 0.962 203 T HN 0.103 nan 8.240 nan 0.000 0.506 204 V N 2.572 122.416 119.914 -0.118 0.000 2.614 204 V HA 0.329 4.453 4.120 0.007 0.000 0.291 204 V C 0.342 176.288 176.094 -0.247 0.000 1.049 204 V CA -0.771 61.439 62.300 -0.151 0.000 1.038 204 V CB 0.904 32.655 31.823 -0.120 0.000 0.980 204 V HN 0.449 nan 8.190 nan 0.000 0.481 205 I N 7.205 127.549 120.570 -0.377 0.000 2.312 205 I HA 0.292 4.466 4.170 0.007 0.000 0.291 205 I C -2.130 173.742 176.117 -0.409 0.000 1.031 205 I CA -1.845 59.158 61.300 -0.495 0.000 1.293 205 I CB 1.389 38.928 38.000 -0.770 0.000 1.403 205 I HN 0.444 nan 8.210 nan 0.000 0.484 206 P HA 0.175 nan 4.420 nan 0.000 0.268 206 P C 0.458 177.622 177.300 -0.226 0.000 1.205 206 P CA 0.527 63.373 63.100 -0.423 0.000 0.771 206 P CB 0.645 31.823 31.700 -0.870 0.000 0.858 207 G N 2.518 111.277 108.800 -0.068 0.000 2.752 207 G HA2 -0.183 3.781 3.960 0.007 0.000 0.234 207 G HA3 -0.183 3.781 3.960 0.007 0.000 0.234 207 G C -0.540 174.446 174.900 0.144 0.000 1.367 207 G CA -0.530 44.588 45.100 0.029 0.000 0.879 207 G HN 0.604 nan 8.290 nan 0.000 0.563 208 T N 2.582 117.189 114.554 0.088 0.000 2.853 208 T HA 0.518 4.872 4.350 0.007 0.000 0.298 208 T C 0.385 175.156 174.700 0.118 0.000 0.978 208 T CA 1.069 63.195 62.100 0.043 0.000 1.152 208 T CB 0.136 69.018 68.868 0.024 0.000 0.914 208 T HN 0.968 nan 8.240 nan 0.000 0.539 209 H N -0.258 118.848 119.070 0.059 0.000 2.980 209 H HA 0.693 5.253 4.556 0.006 0.000 0.367 209 H C -0.788 174.622 175.328 0.137 0.000 1.206 209 H CA -1.361 54.745 56.048 0.096 0.000 1.126 209 H CB 1.129 30.930 29.762 0.066 0.000 1.838 209 H HN 0.630 nan 8.280 nan 0.000 0.552 210 A N 2.192 125.214 122.820 0.336 0.000 2.440 210 A HA 0.171 4.495 4.320 0.007 0.000 0.251 210 A C 0.034 177.855 177.584 0.395 0.000 1.089 210 A CA -0.471 51.748 52.037 0.304 0.000 0.779 210 A CB -0.366 18.837 19.000 0.338 0.000 1.022 210 A HN 0.673 nan 8.150 nan 0.000 0.492 211 N N 0.475 119.290 118.700 0.191 0.000 2.503 211 N HA 0.486 5.230 4.740 0.007 0.000 0.267 211 N C 0.310 175.569 175.510 -0.418 0.000 1.214 211 N CA 0.696 53.738 53.050 -0.014 0.000 0.959 211 N CB 1.047 39.451 38.487 -0.139 0.000 1.142 211 N HN 0.795 nan 8.380 nan 0.000 0.455 212 G N 0.146 108.479 108.800 -0.778 0.000 2.388 212 G HA2 0.514 4.478 3.960 0.007 0.000 0.330 212 G HA3 0.514 4.478 3.960 0.007 0.000 0.330 212 G C -1.471 172.756 174.900 -1.122 0.000 1.142 212 G CA -0.228 44.139 45.100 -1.221 0.000 0.908 212 G HN 0.412 nan 8.290 nan 0.000 0.473 213 Y N 1.402 121.452 120.300 -0.416 0.000 2.363 213 Y HA 0.322 4.876 4.550 0.007 0.000 0.325 213 Y C -0.062 175.656 175.900 -0.303 0.000 0.984 213 Y CA -0.921 57.011 58.100 -0.281 0.000 1.248 213 Y CB 1.999 40.344 38.460 -0.192 0.000 1.116 213 Y HN 0.464 nan 8.280 nan 0.000 0.470 214 L N 3.785 124.874 121.223 -0.224 0.000 2.360 214 L HA 0.414 4.758 4.340 0.007 0.000 0.276 214 L C 0.161 176.951 176.870 -0.134 0.000 1.121 214 L CA 0.365 55.048 54.840 -0.262 0.000 0.845 214 L CB 0.623 42.441 42.059 -0.401 0.000 1.143 214 L HN 0.562 nan 8.230 nan 0.000 0.452 215 T N 7.926 122.407 114.554 -0.121 0.000 2.794 215 T HA 0.342 4.696 4.350 0.007 0.000 0.296 215 T C -2.367 172.303 174.700 -0.051 0.000 0.949 215 T CA -0.799 61.262 62.100 -0.064 0.000 1.101 215 T CB 0.658 69.498 68.868 -0.047 0.000 0.905 215 T HN 0.528 nan 8.240 nan 0.000 0.516 216 P HA 0.229 nan 4.420 nan 0.000 0.274 216 P C 0.234 177.531 177.300 -0.004 0.000 1.246 216 P CA -0.404 62.690 63.100 -0.010 0.000 0.795 216 P CB 0.929 32.631 31.700 0.003 0.000 1.006 217 D N -0.395 120.009 120.400 0.006 0.000 2.219 217 D HA -0.083 4.561 4.640 0.007 0.000 0.205 217 D C 0.024 176.329 176.300 0.009 0.000 0.970 217 D CA 1.357 55.363 54.000 0.010 0.000 0.851 217 D CB -0.134 40.677 40.800 0.019 0.000 0.943 217 D HN 0.460 nan 8.370 nan 0.000 0.488 218 E N 0.658 120.863 120.200 0.009 0.000 2.265 218 E HA 0.365 4.719 4.350 0.007 0.000 0.272 218 E C -0.173 176.428 176.600 0.003 0.000 1.067 218 E CA -0.180 56.224 56.400 0.007 0.000 0.900 218 E CB 0.781 30.486 29.700 0.008 0.000 1.017 218 E HN 0.068 nan 8.360 nan 0.000 0.431 219 A N 2.981 125.802 122.820 0.002 0.000 2.540 219 A HA 0.413 4.737 4.320 0.007 0.000 0.239 219 A C 1.535 179.116 177.584 -0.004 0.000 1.061 219 A CA 0.502 52.538 52.037 -0.001 0.000 0.758 219 A CB -0.361 18.638 19.000 -0.001 0.000 0.991 219 A HN 0.952 nan 8.150 nan 0.000 0.502 220 G N 1.501 110.296 108.800 -0.008 0.000 2.184 220 G HA2 -0.038 3.926 3.960 0.007 0.000 0.264 220 G HA3 -0.038 3.926 3.960 0.007 0.000 0.264 220 G C 0.952 175.845 174.900 -0.011 0.000 0.975 220 G CA 0.720 45.813 45.100 -0.012 0.000 0.642 220 G HN 1.986 nan 8.290 nan 0.000 0.536 221 G N 0.083 108.878 108.800 -0.008 0.000 2.569 221 G HA2 0.660 4.624 3.960 0.007 0.000 0.249 221 G HA3 0.660 4.624 3.960 0.007 0.000 0.249 221 G C 0.627 175.521 174.900 -0.009 0.000 1.216 221 G CA 0.548 45.645 45.100 -0.004 0.000 0.845 221 G HN 1.573 nan 8.290 nan 0.000 0.568 222 A N 0.570 123.388 122.820 -0.004 0.000 2.477 222 A HA 0.438 4.762 4.320 0.007 0.000 0.246 222 A C 0.695 178.279 177.584 -0.001 0.000 1.078 222 A CA -0.288 51.745 52.037 -0.007 0.000 0.770 222 A CB 0.036 19.037 19.000 0.001 0.000 1.011 222 A HN 0.640 nan 8.150 nan 0.000 0.494 223 L N 2.150 123.368 121.223 -0.009 0.000 2.461 223 L HA 0.226 4.570 4.340 0.007 0.000 0.272 223 L C -0.166 176.745 176.870 0.067 0.000 1.197 223 L CA -0.351 54.499 54.840 0.017 0.000 0.836 223 L CB 0.602 42.662 42.059 0.002 0.000 1.105 223 L HN 0.414 nan 8.230 nan 0.000 0.477 224 V N 1.486 121.438 119.914 0.063 0.000 2.398 224 V HA 0.121 4.245 4.120 0.007 0.000 0.286 224 V C 0.029 176.146 176.094 0.039 0.000 1.026 224 V CA -0.675 61.661 62.300 0.061 0.000 0.868 224 V CB 1.603 33.445 31.823 0.032 0.000 0.982 224 V HN 0.642 nan 8.190 nan 0.000 0.443 225 D N 3.532 123.973 120.400 0.069 0.000 2.346 225 D HA 0.052 4.696 4.640 0.007 0.000 0.260 225 D C 0.932 177.169 176.300 -0.105 0.000 1.252 225 D CA 0.241 54.179 54.000 -0.104 0.000 0.895 225 D CB 1.338 42.141 40.800 0.006 0.000 1.097 225 D HN 0.672 nan 8.370 nan 0.000 0.489 226 S N 1.270 116.793 115.700 -0.295 0.000 2.593 226 S HA 0.024 4.498 4.470 0.007 0.000 0.236 226 S C 1.494 176.067 174.600 -0.046 0.000 0.991 226 S CA -0.417 57.609 58.200 -0.290 0.000 0.963 226 S CB 0.363 63.008 63.200 -0.925 0.000 0.865 226 S HN 0.364 nan 8.310 nan 0.000 0.488 227 T N 2.788 117.304 114.554 -0.064 0.000 2.635 227 T HA -0.114 4.240 4.350 0.007 0.000 0.267 227 T C 0.479 175.259 174.700 0.133 0.000 1.040 227 T CA 1.427 63.570 62.100 0.072 0.000 1.156 227 T CB -0.304 68.593 68.868 0.049 0.000 0.863 227 T HN 0.591 nan 8.240 nan 0.000 0.430 228 E N 2.290 122.565 120.200 0.125 0.000 2.055 228 E HA 0.369 4.723 4.350 0.007 0.000 0.274 228 E C -0.188 176.500 176.600 0.147 0.000 0.949 228 E CA -0.413 56.041 56.400 0.091 0.000 0.775 228 E CB 0.716 30.447 29.700 0.051 0.000 1.097 228 E HN 0.567 nan 8.360 nan 0.000 0.404 229 Q N 0.084 119.969 119.800 0.142 0.000 2.534 229 Q HA 0.307 4.652 4.340 0.007 0.000 0.290 229 Q C 0.339 176.402 176.000 0.104 0.000 0.991 229 Q CA -0.814 55.090 55.803 0.169 0.000 0.783 229 Q CB 0.925 29.884 28.738 0.369 0.000 1.470 229 Q HN 0.298 nan 8.270 nan 0.000 0.406 230 T N -2.692 111.927 114.554 0.108 0.000 2.985 230 T HA 0.003 4.357 4.350 0.007 0.000 0.266 230 T C 1.114 175.872 174.700 0.097 0.000 1.076 230 T CA 0.878 63.013 62.100 0.058 0.000 1.135 230 T CB -0.469 68.430 68.868 0.051 0.000 0.890 230 T HN 1.027 nan 8.240 nan 0.000 0.480 231 V N 1.013 121.000 119.914 0.121 0.000 4.112 231 V HA -0.266 3.858 4.120 0.007 0.000 0.233 231 V C 1.791 177.738 176.094 -0.245 0.000 0.458 231 V CA 0.816 63.010 62.300 -0.177 0.000 0.909 231 V CB -3.339 28.346 31.823 -0.230 0.000 0.963 231 V HN 0.647 nan 8.190 nan 0.000 1.260 232 S N 0.564 116.352 115.700 0.146 0.000 2.481 232 S HA -0.088 4.386 4.470 0.007 0.000 0.231 232 S C 1.476 176.240 174.600 0.274 0.000 0.996 232 S CA 1.161 59.546 58.200 0.308 0.000 0.942 232 S CB -0.178 63.347 63.200 0.543 0.000 0.768 232 S HN 1.005 nan 8.310 nan 0.000 0.520 233 W N 0.621 122.144 121.300 0.371 0.000 2.611 233 W HA 0.263 4.927 4.660 0.008 0.000 0.251 233 W C 1.246 177.913 176.519 0.247 0.000 1.265 233 W CA 0.675 58.120 57.345 0.167 0.000 1.295 233 W CB -0.730 28.895 29.460 0.275 0.000 1.129 233 W HN 0.395 nan 8.180 nan 0.000 0.630 234 A N -0.026 122.526 122.820 -0.446 0.000 1.964 234 A HA 0.100 4.424 4.320 0.007 0.000 0.198 234 A C 1.410 178.938 177.584 -0.094 0.000 1.599 234 A CA 0.903 52.754 52.037 -0.310 0.000 0.968 234 A CB -0.120 18.375 19.000 -0.842 0.000 1.029 234 A HN 0.191 nan 8.150 nan 0.000 0.508 235 Q N -0.767 118.920 119.800 -0.189 0.000 2.015 235 Q HA -0.313 4.031 4.340 0.007 0.000 0.393 235 Q C 1.404 177.566 176.000 0.270 0.000 0.701 235 Q CA 1.990 57.775 55.803 -0.030 0.000 0.921 235 Q CB -1.518 27.127 28.738 -0.156 0.000 2.909 235 Q HN 0.901 nan 8.270 nan 0.000 0.814 236 S N 0.038 115.945 115.700 0.345 0.000 2.595 236 S HA 0.204 4.679 4.470 0.007 0.000 0.235 236 S C 1.352 176.149 174.600 0.328 0.000 0.974 236 S CA 0.819 59.227 58.200 0.347 0.000 0.942 236 S CB 0.197 63.556 63.200 0.265 0.000 0.766 236 S HN 0.623 nan 8.310 nan 0.000 0.536 237 A N 0.624 123.607 122.820 0.272 0.000 2.220 237 A HA 0.660 4.985 4.320 0.007 0.000 0.211 237 A C 1.656 179.311 177.584 0.118 0.000 1.176 237 A CA 0.422 52.605 52.037 0.243 0.000 0.834 237 A CB -0.115 19.066 19.000 0.301 0.000 0.868 237 A HN 0.771 nan 8.150 nan 0.000 0.488 238 G N -2.484 106.344 108.800 0.045 0.000 3.988 238 G HA2 0.357 4.321 3.960 0.007 0.000 0.195 238 G HA3 0.357 4.321 3.960 0.007 0.000 0.195 238 G C 0.639 175.481 174.900 -0.097 0.000 1.060 238 G CA 0.740 45.812 45.100 -0.046 0.000 0.847 238 G HN 0.726 nan 8.290 nan 0.000 0.515 239 A N 0.419 123.217 122.820 -0.036 0.000 2.387 239 A HA 0.662 4.986 4.320 0.007 0.000 0.234 239 A C 0.780 178.275 177.584 -0.148 0.000 1.253 239 A CA -0.016 51.927 52.037 -0.156 0.000 0.894 239 A CB 0.227 19.041 19.000 -0.309 0.000 0.963 239 A HN 0.277 nan 8.150 nan 0.000 0.508 240 V N 0.978 120.848 119.914 -0.073 0.000 2.843 240 V HA 0.124 4.248 4.120 0.007 0.000 0.305 240 V C 0.155 176.082 176.094 -0.278 0.000 1.065 240 V CA 0.482 62.665 62.300 -0.195 0.000 1.116 240 V CB 1.056 32.577 31.823 -0.504 0.000 0.968 240 V HN 0.409 nan 8.190 nan 0.000 0.487 241 I N 3.627 124.021 120.570 -0.293 0.000 2.412 241 I HA 0.561 4.735 4.170 0.007 0.000 0.296 241 I C 0.259 176.126 176.117 -0.417 0.000 0.987 241 I CA 0.522 61.630 61.300 -0.320 0.000 1.180 241 I CB 1.783 39.672 38.000 -0.184 0.000 1.340 241 I HN 0.728 nan 8.210 nan 0.000 0.455 242 S N 3.031 118.382 115.700 -0.581 0.000 2.929 242 S HA 0.739 5.213 4.470 0.007 0.000 0.311 242 S C -1.153 173.043 174.600 -0.674 0.000 1.213 242 S CA -0.343 57.519 58.200 -0.562 0.000 0.908 242 S CB 1.546 64.447 63.200 -0.498 0.000 1.287 242 S HN 0.723 nan 8.310 nan 0.000 0.594 243 S N -0.363 115.096 115.700 -0.402 0.000 2.661 243 S HA 0.483 4.957 4.470 0.007 0.000 0.285 243 S C 1.042 175.727 174.600 0.141 0.000 1.138 243 S CA 0.259 58.394 58.200 -0.109 0.000 0.855 243 S CB 0.633 63.846 63.200 0.021 0.000 1.136 243 S HN 1.080 nan 8.310 nan 0.000 0.484 244 T N -1.407 113.375 114.554 0.380 0.000 2.746 244 T HA -0.231 4.123 4.350 0.007 0.000 0.267 244 T C 1.690 176.523 174.700 0.221 0.000 1.039 244 T CA 1.716 64.020 62.100 0.340 0.000 1.142 244 T CB -0.820 68.223 68.868 0.291 0.000 0.866 244 T HN 0.708 nan 8.240 nan 0.000 0.444 245 Q N 0.854 120.750 119.800 0.160 0.000 2.084 245 Q HA -0.185 4.159 4.340 0.007 0.000 0.202 245 Q C 1.808 177.877 176.000 0.114 0.000 0.978 245 Q CA 2.016 57.893 55.803 0.122 0.000 0.844 245 Q CB -0.231 28.561 28.738 0.089 0.000 0.898 245 Q HN 0.504 nan 8.270 nan 0.000 0.426 246 D N 0.205 120.651 120.400 0.076 0.000 2.149 246 D HA -0.093 4.551 4.640 0.007 0.000 0.201 246 D C 1.915 178.299 176.300 0.139 0.000 0.972 246 D CA 0.781 54.813 54.000 0.054 0.000 0.835 246 D CB -0.065 40.697 40.800 -0.063 0.000 0.966 246 D HN 0.296 nan 8.370 nan 0.000 0.476 247 L N 0.634 121.968 121.223 0.186 0.000 2.093 247 L HA -0.148 4.196 4.340 0.007 0.000 0.208 247 L C 1.863 178.967 176.870 0.389 0.000 1.085 247 L CA 0.917 55.955 54.840 0.330 0.000 0.755 247 L CB -0.299 42.006 42.059 0.410 0.000 0.904 247 L HN -0.070 nan 8.230 nan 0.000 0.435 248 D N -0.265 120.316 120.400 0.301 0.000 2.104 248 D HA -0.163 4.481 4.640 0.007 0.000 0.194 248 D C 2.173 178.598 176.300 0.208 0.000 0.994 248 D CA 1.726 55.884 54.000 0.263 0.000 0.830 248 D CB -0.269 40.648 40.800 0.196 0.000 0.959 248 D HN 0.200 nan 8.370 nan 0.000 0.452 249 T N 0.513 115.166 114.554 0.165 0.000 2.684 249 T HA -0.174 4.180 4.350 0.007 0.000 0.267 249 T C 1.703 176.466 174.700 0.104 0.000 1.036 249 T CA 0.913 63.085 62.100 0.120 0.000 1.148 249 T CB -0.503 68.427 68.868 0.103 0.000 0.863 249 T HN 0.122 nan 8.240 nan 0.000 0.436 250 F N 1.253 121.168 119.950 -0.060 0.000 2.069 250 F HA -0.056 4.475 4.527 0.006 0.000 0.298 250 F C 1.730 177.344 175.800 -0.310 0.000 1.113 250 F CA 1.147 58.996 58.000 -0.252 0.000 1.214 250 F CB -0.608 38.119 39.000 -0.456 0.000 0.978 250 F HN 0.096 nan 8.300 nan 0.000 0.474 251 F N 0.190 120.031 119.950 -0.182 0.000 2.259 251 F HA -0.091 4.441 4.527 0.008 0.000 0.298 251 F C 2.674 178.375 175.800 -0.166 0.000 1.088 251 F CA 1.333 59.163 58.000 -0.284 0.000 1.358 251 F CB -1.167 37.798 39.000 -0.057 0.000 1.040 251 F HN -0.093 nan 8.300 nan 0.000 0.505 252 S N 0.006 115.759 115.700 0.088 0.000 2.368 252 S HA -0.187 4.287 4.470 0.007 0.000 0.225 252 S C 2.412 176.994 174.600 -0.030 0.000 1.030 252 S CA 1.104 59.338 58.200 0.056 0.000 0.999 252 S CB -0.680 62.567 63.200 0.079 0.000 0.844 252 S HN 0.364 nan 8.310 nan 0.000 0.459 253 A N 1.293 124.058 122.820 -0.092 0.000 1.902 253 A HA -0.057 4.267 4.320 0.007 0.000 0.217 253 A C 2.109 179.582 177.584 -0.185 0.000 1.181 253 A CA 1.375 53.342 52.037 -0.117 0.000 0.623 253 A CB -0.715 18.222 19.000 -0.105 0.000 0.818 253 A HN 0.415 nan 8.150 nan 0.000 0.443 254 L N -1.366 119.654 121.223 -0.340 0.000 1.970 254 L HA -0.140 4.204 4.340 0.007 0.000 0.212 254 L C 2.350 179.123 176.870 -0.161 0.000 1.071 254 L CA 2.506 57.149 54.840 -0.327 0.000 0.751 254 L CB -0.517 41.228 42.059 -0.522 0.000 0.889 254 L HN 0.319 nan 8.230 nan 0.000 0.432 255 M N -0.512 119.030 119.600 -0.096 0.000 2.229 255 M HA -0.072 4.412 4.480 0.007 0.000 0.264 255 M C 2.248 178.511 176.300 -0.062 0.000 1.063 255 M CA 1.616 56.879 55.300 -0.063 0.000 1.114 255 M CB -0.803 31.795 32.600 -0.002 0.000 1.387 255 M HN 0.574 nan 8.290 nan 0.000 0.420 256 S N -1.397 114.275 115.700 -0.048 0.000 2.603 256 S HA 0.351 4.825 4.470 0.007 0.000 0.220 256 S C 1.434 176.008 174.600 -0.045 0.000 0.967 256 S CA 0.300 58.480 58.200 -0.034 0.000 0.920 256 S CB -0.583 62.608 63.200 -0.015 0.000 0.773 256 S HN 0.670 nan 8.310 nan 0.000 0.529 257 G N 1.005 109.767 108.800 -0.064 0.000 2.130 257 G HA2 -0.226 3.738 3.960 0.007 0.000 0.216 257 G HA3 -0.226 3.738 3.960 0.007 0.000 0.216 257 G C 0.411 175.278 174.900 -0.055 0.000 0.999 257 G CA 0.220 45.283 45.100 -0.061 0.000 0.686 257 G HN 0.556 nan 8.290 nan 0.000 0.515 258 Q N -0.926 118.836 119.800 -0.062 0.000 2.392 258 Q HA 0.402 4.746 4.340 0.007 0.000 0.203 258 Q C 2.181 178.153 176.000 -0.047 0.000 0.917 258 Q CA 0.391 56.165 55.803 -0.047 0.000 0.939 258 Q CB 0.321 29.035 28.738 -0.040 0.000 1.063 258 Q HN 0.626 nan 8.270 nan 0.000 0.516 259 L N 0.139 121.322 121.223 -0.068 0.000 2.766 259 L HA 0.355 4.699 4.340 0.007 0.000 0.242 259 L C 0.302 177.147 176.870 -0.042 0.000 1.136 259 L CA -0.051 54.756 54.840 -0.056 0.000 0.933 259 L CB 0.441 42.442 42.059 -0.097 0.000 1.241 259 L HN 0.220 nan 8.230 nan 0.000 0.522 260 M N -3.191 116.381 119.600 -0.047 0.000 3.069 260 M HA 0.345 4.829 4.480 0.007 0.000 0.274 260 M C -0.611 175.664 176.300 -0.042 0.000 1.146 260 M CA -0.772 54.504 55.300 -0.040 0.000 0.807 260 M CB 1.447 34.021 32.600 -0.044 0.000 1.621 260 M HN -0.122 nan 8.290 nan 0.000 0.521 261 S N 0.919 116.596 115.700 -0.039 0.000 2.576 261 S HA 0.512 4.986 4.470 0.007 0.000 0.272 261 S C 1.120 175.693 174.600 -0.045 0.000 1.352 261 S CA 0.056 58.233 58.200 -0.038 0.000 1.021 261 S CB 1.129 64.308 63.200 -0.034 0.000 0.887 261 S HN 1.126 nan 8.310 nan 0.000 0.542 262 A N 2.451 125.245 122.820 -0.043 0.000 1.940 262 A HA 0.076 4.400 4.320 0.007 0.000 0.219 262 A C 2.450 180.002 177.584 -0.054 0.000 1.176 262 A CA 2.017 54.025 52.037 -0.049 0.000 0.631 262 A CB -1.729 17.247 19.000 -0.041 0.000 0.814 262 A HN 1.422 nan 8.150 nan 0.000 0.446 263 A N -1.408 121.384 122.820 -0.047 0.000 1.902 263 A HA -0.180 4.144 4.320 0.007 0.000 0.217 263 A C 2.112 179.662 177.584 -0.058 0.000 1.181 263 A CA 1.994 54.002 52.037 -0.049 0.000 0.623 263 A CB -0.465 18.512 19.000 -0.039 0.000 0.818 263 A HN 0.462 nan 8.150 nan 0.000 0.443 264 Q N -1.103 118.664 119.800 -0.055 0.000 2.172 264 Q HA -0.009 4.335 4.340 0.007 0.000 0.200 264 Q C 1.930 177.885 176.000 -0.075 0.000 0.964 264 Q CA 1.016 56.783 55.803 -0.059 0.000 0.855 264 Q CB -0.471 28.238 28.738 -0.049 0.000 0.918 264 Q HN 0.582 nan 8.270 nan 0.000 0.444 265 L N -0.043 121.132 121.223 -0.080 0.000 2.083 265 L HA -0.065 4.279 4.340 0.007 0.000 0.209 265 L C 1.857 178.648 176.870 -0.132 0.000 1.083 265 L CA 1.890 56.670 54.840 -0.100 0.000 0.752 265 L CB -0.785 41.217 42.059 -0.095 0.000 0.899 265 L HN 0.166 nan 8.230 nan 0.000 0.433 266 A N -1.203 121.547 122.820 -0.117 0.000 1.902 266 A HA -0.207 4.117 4.320 0.007 0.000 0.217 266 A C 2.134 179.614 177.584 -0.173 0.000 1.181 266 A CA 1.530 53.484 52.037 -0.138 0.000 0.623 266 A CB -0.499 18.442 19.000 -0.098 0.000 0.818 266 A HN 0.555 nan 8.150 nan 0.000 0.443 267 Q N -0.921 118.799 119.800 -0.132 0.000 2.124 267 Q HA -0.155 4.189 4.340 0.007 0.000 0.202 267 Q C 2.070 177.963 176.000 -0.178 0.000 0.977 267 Q CA 1.562 57.285 55.803 -0.132 0.000 0.850 267 Q CB -0.571 28.117 28.738 -0.083 0.000 0.901 267 Q HN 0.799 nan 8.270 nan 0.000 0.429 268 M N 0.333 119.832 119.600 -0.169 0.000 2.267 268 M HA -0.188 4.296 4.480 0.007 0.000 0.263 268 M C 0.849 176.910 176.300 -0.399 0.000 1.063 268 M CA 1.461 56.651 55.300 -0.184 0.000 1.090 268 M CB 0.188 32.719 32.600 -0.114 0.000 1.392 268 M HN 0.136 nan 8.290 nan 0.000 0.422 269 Q N -0.131 119.336 119.800 -0.555 0.000 2.189 269 Q HA 0.134 4.478 4.340 0.007 0.000 0.221 269 Q C -0.544 174.668 176.000 -1.314 0.000 0.848 269 Q CA -0.142 54.985 55.803 -1.127 0.000 1.007 269 Q CB 0.465 28.852 28.738 -0.585 0.000 1.116 269 Q HN 0.543 nan 8.270 nan 0.000 0.481 270 Q N 0.603 119.947 119.800 -0.760 0.000 2.344 270 Q HA 0.083 4.427 4.340 0.007 0.000 0.253 270 Q C -1.147 174.611 176.000 -0.402 0.000 1.050 270 Q CA -0.098 55.409 55.803 -0.492 0.000 0.912 270 Q CB 0.416 29.026 28.738 -0.213 0.000 1.258 270 Q HN 0.228 nan 8.270 nan 0.000 0.443 271 W N 2.143 123.479 121.300 0.060 0.000 2.322 271 W HA 0.187 4.850 4.660 0.006 0.000 0.307 271 W C 0.299 176.859 176.519 0.068 0.000 1.220 271 W CA -0.650 56.734 57.345 0.065 0.000 1.210 271 W CB 0.938 30.427 29.460 0.048 0.000 1.223 271 W HN 0.288 nan 8.180 nan 0.000 0.511 272 T N 2.838 117.594 114.554 0.336 0.000 2.806 272 T HA 0.161 4.515 4.350 0.007 0.000 0.290 272 T C 0.298 175.075 174.700 0.130 0.000 0.966 272 T CA -0.500 61.736 62.100 0.225 0.000 1.060 272 T CB 0.616 69.647 68.868 0.272 0.000 0.927 272 T HN 0.228 nan 8.240 nan 0.000 0.485 273 T N 3.399 117.996 114.554 0.071 0.000 2.867 273 T HA 0.111 4.465 4.350 0.007 0.000 0.297 273 T C 1.414 176.020 174.700 -0.157 0.000 0.989 273 T CA -0.354 61.737 62.100 -0.015 0.000 1.159 273 T CB 0.665 69.544 68.868 0.018 0.000 0.928 273 T HN 0.358 nan 8.240 nan 0.000 0.538 274 V N 3.112 122.880 119.914 -0.243 0.000 2.627 274 V HA 0.156 4.280 4.120 0.007 0.000 0.239 274 V C 0.866 176.893 176.094 -0.112 0.000 1.077 274 V CA 0.815 62.898 62.300 -0.363 0.000 1.103 274 V CB -0.217 31.376 31.823 -0.384 0.000 0.802 274 V HN 0.996 nan 8.190 nan 0.000 0.482 275 N N -1.798 116.847 118.700 -0.092 0.000 3.344 275 N HA 0.070 4.814 4.740 0.007 0.000 0.296 275 N C 0.584 176.055 175.510 -0.065 0.000 1.571 275 N CA 0.165 53.184 53.050 -0.052 0.000 0.844 275 N CB 0.701 39.163 38.487 -0.040 0.000 1.718 275 N HN -0.054 nan 8.380 nan 0.000 0.589 276 S N -2.219 113.447 115.700 -0.055 0.000 2.507 276 S HA -0.053 4.421 4.470 0.007 0.000 0.235 276 S C 0.779 175.326 174.600 -0.088 0.000 0.988 276 S CA 1.333 59.498 58.200 -0.060 0.000 0.944 276 S CB -1.162 62.010 63.200 -0.046 0.000 0.762 276 S HN 0.908 nan 8.310 nan 0.000 0.526 277 T N -2.156 112.331 114.554 -0.111 0.000 3.231 277 T HA 0.428 4.782 4.350 0.007 0.000 0.292 277 T C -0.111 174.468 174.700 -0.202 0.000 1.001 277 T CA -0.619 61.390 62.100 -0.152 0.000 0.920 277 T CB 0.044 68.825 68.868 -0.146 0.000 1.140 277 T HN 0.400 nan 8.240 nan 0.000 0.525 278 Q N -0.242 119.444 119.800 -0.189 0.000 2.377 278 Q HA 0.654 4.998 4.340 0.007 0.000 0.279 278 Q C -0.998 174.874 176.000 -0.212 0.000 1.049 278 Q CA -1.241 54.428 55.803 -0.224 0.000 0.825 278 Q CB 2.510 31.149 28.738 -0.164 0.000 1.401 278 Q HN 0.420 nan 8.270 nan 0.000 0.404 279 G N 0.313 108.954 108.800 -0.265 0.000 2.658 279 G HA2 0.642 4.606 3.960 0.007 0.000 0.292 279 G HA3 0.642 4.606 3.960 0.007 0.000 0.292 279 G C -2.268 172.683 174.900 0.085 0.000 1.320 279 G CA -0.325 44.706 45.100 -0.114 0.000 0.933 279 G HN 0.432 nan 8.290 nan 0.000 0.476 280 Y N -0.213 120.216 120.300 0.214 0.000 2.406 280 Y HA 0.572 5.126 4.550 0.007 0.000 0.340 280 Y C 0.688 176.908 175.900 0.534 0.000 0.975 280 Y CA 0.113 58.448 58.100 0.391 0.000 1.056 280 Y CB 2.186 40.840 38.460 0.323 0.000 1.210 280 Y HN 0.797 nan 8.280 nan 0.000 0.448 281 G N 3.628 112.626 108.800 0.329 0.000 3.387 281 G HA2 0.301 4.265 3.960 0.007 0.000 0.195 281 G HA3 0.301 4.265 3.960 0.007 0.000 0.195 281 G C -0.983 174.007 174.900 0.149 0.000 1.853 281 G CA -0.660 44.453 45.100 0.022 0.000 0.879 281 G HN 0.496 nan 8.290 nan 0.000 0.651 282 L N 1.169 122.425 121.223 0.056 0.000 2.337 282 L HA 0.502 4.846 4.340 0.007 0.000 0.269 282 L C 0.950 177.965 176.870 0.242 0.000 1.018 282 L CA -0.035 54.918 54.840 0.188 0.000 0.876 282 L CB 1.145 43.259 42.059 0.093 0.000 1.236 282 L HN 0.818 nan 8.230 nan 0.000 0.436 283 G N 2.806 111.864 108.800 0.429 0.000 2.305 283 G HA2 -0.265 3.699 3.960 0.007 0.000 0.287 283 G HA3 -0.265 3.699 3.960 0.007 0.000 0.287 283 G C -0.752 174.222 174.900 0.124 0.000 1.036 283 G CA 0.321 45.581 45.100 0.265 0.000 0.887 283 G HN 0.448 nan 8.290 nan 0.000 0.505 284 L N -1.239 119.849 121.223 -0.225 0.000 2.513 284 L HA 0.715 5.059 4.340 0.007 0.000 0.261 284 L C -0.244 176.431 176.870 -0.325 0.000 0.945 284 L CA -0.999 53.810 54.840 -0.053 0.000 0.848 284 L CB 1.560 43.700 42.059 0.136 0.000 1.334 284 L HN 0.231 nan 8.230 nan 0.000 0.407 285 R N 2.946 123.335 120.500 -0.186 0.000 2.604 285 R HA 0.636 4.980 4.340 0.007 0.000 0.287 285 R C -0.822 175.425 176.300 -0.088 0.000 0.970 285 R CA -0.954 55.070 56.100 -0.126 0.000 0.946 285 R CB 2.051 32.307 30.300 -0.073 0.000 1.127 285 R HN 0.532 nan 8.270 nan 0.000 0.473 286 R N 2.098 122.341 120.500 -0.428 0.000 2.387 286 R HA 0.347 4.691 4.340 0.007 0.000 0.314 286 R C -0.823 175.153 176.300 -0.541 0.000 0.958 286 R CA -0.596 55.044 56.100 -0.766 0.000 0.846 286 R CB 1.125 30.493 30.300 -1.553 0.000 1.147 286 R HN 0.551 nan 8.270 nan 0.000 0.447 287 R N 2.604 122.763 120.500 -0.568 0.000 2.494 287 R HA 0.273 4.617 4.340 0.007 0.000 0.305 287 R C -1.244 174.743 176.300 -0.522 0.000 0.959 287 R CA -0.906 54.883 56.100 -0.517 0.000 0.864 287 R CB 1.766 31.684 30.300 -0.636 0.000 1.159 287 R HN 0.521 nan 8.270 nan 0.000 0.446 288 D N 4.068 124.230 120.400 -0.396 0.000 2.317 288 D HA 0.238 4.882 4.640 0.007 0.000 0.234 288 D C 0.182 176.320 176.300 -0.270 0.000 1.112 288 D CA -0.184 53.620 54.000 -0.327 0.000 0.840 288 D CB 1.325 41.973 40.800 -0.254 0.000 1.078 288 D HN 0.200 nan 8.370 nan 0.000 0.486 289 L N 0.884 121.950 121.223 -0.261 0.000 2.431 289 L HA 0.188 4.532 4.340 0.007 0.000 0.260 289 L C 1.991 178.775 176.870 -0.144 0.000 1.098 289 L CA -0.615 54.102 54.840 -0.205 0.000 0.800 289 L CB 0.955 42.892 42.059 -0.204 0.000 1.210 289 L HN 0.364 nan 8.230 nan 0.000 0.465 290 S N -0.676 114.955 115.700 -0.115 0.000 2.419 290 S HA -0.169 4.305 4.470 0.007 0.000 0.233 290 S C 1.458 176.016 174.600 -0.070 0.000 1.016 290 S CA 0.944 59.092 58.200 -0.086 0.000 0.974 290 S CB -0.766 62.389 63.200 -0.074 0.000 0.786 290 S HN 0.853 nan 8.310 nan 0.000 0.492 291 c N 0.325 118.886 118.600 -0.065 0.000 2.625 291 c HA 0.766 5.340 4.570 0.007 0.000 0.285 291 c C 1.788 175.848 174.090 -0.049 0.000 1.279 291 c CA -0.615 55.686 56.329 -0.047 0.000 1.698 291 c CB -1.294 41.199 42.510 -0.030 0.000 1.821 291 c HN 1.019 nan 8.230 nan 0.000 0.600 292 G N 1.150 109.908 108.800 -0.070 0.000 2.137 292 G HA2 -0.202 3.762 3.960 0.007 0.000 0.237 292 G HA3 -0.202 3.762 3.960 0.007 0.000 0.237 292 G C -0.260 174.594 174.900 -0.076 0.000 1.002 292 G CA 0.267 45.326 45.100 -0.069 0.000 0.702 292 G HN 0.708 nan 8.290 nan 0.000 0.515 293 I N 1.353 121.861 120.570 -0.102 0.000 2.359 293 I HA 0.443 4.617 4.170 0.007 0.000 0.294 293 I C 0.450 176.425 176.117 -0.235 0.000 0.987 293 I CA -0.551 60.671 61.300 -0.130 0.000 1.225 293 I CB 1.777 39.712 38.000 -0.109 0.000 1.366 293 I HN 0.074 nan 8.210 nan 0.000 0.466 294 S N 5.125 120.666 115.700 -0.265 0.000 2.565 294 S HA 0.678 5.152 4.470 0.007 0.000 0.290 294 S C -0.291 173.894 174.600 -0.692 0.000 1.150 294 S CA -0.704 57.201 58.200 -0.492 0.000 1.058 294 S CB 2.023 64.935 63.200 -0.480 0.000 1.032 294 S HN 0.480 nan 8.310 nan 0.000 0.510 295 V N 0.389 119.738 119.914 -0.942 0.000 3.074 295 V HA 0.792 4.916 4.120 0.007 0.000 0.314 295 V C -2.035 173.564 176.094 -0.826 0.000 1.117 295 V CA -0.928 60.869 62.300 -0.838 0.000 1.014 295 V CB 1.285 32.573 31.823 -0.892 0.000 1.057 295 V HN 0.818 nan 8.190 nan 0.000 0.438 296 Y N 0.933 121.282 120.300 0.083 0.000 2.421 296 Y HA 0.927 5.481 4.550 0.007 0.000 0.339 296 Y C 0.619 176.407 175.900 -0.186 0.000 0.996 296 Y CA 0.319 58.460 58.100 0.067 0.000 1.046 296 Y CB 2.293 40.800 38.460 0.078 0.000 1.226 296 Y HN 1.316 nan 8.280 nan 0.000 0.445 297 G N 0.942 109.500 108.800 -0.403 0.000 2.564 297 G HA2 0.232 4.196 3.960 0.007 0.000 0.139 297 G HA3 0.232 4.196 3.960 0.007 0.000 0.139 297 G C -2.011 172.268 174.900 -1.035 0.000 1.147 297 G CA -0.562 43.738 45.100 -1.333 0.000 1.031 297 G HN 0.649 nan 8.290 nan 0.000 0.482 298 H N -0.253 117.974 119.070 -1.405 0.000 3.037 298 H HA 0.603 5.163 4.556 0.007 0.000 0.336 298 H C -0.526 174.603 175.328 -0.332 0.000 1.323 298 H CA 0.504 56.249 56.048 -0.504 0.000 1.159 298 H CB 1.814 31.554 29.762 -0.036 0.000 1.882 298 H HN 0.912 nan 8.280 nan 0.000 0.535 299 T N 0.071 114.690 114.554 0.109 0.000 2.927 299 T HA 0.699 5.053 4.350 0.007 0.000 0.281 299 T C 0.435 175.275 174.700 0.233 0.000 0.998 299 T CA -0.657 61.477 62.100 0.057 0.000 1.019 299 T CB 1.960 70.737 68.868 -0.151 0.000 1.061 299 T HN 0.641 nan 8.240 nan 0.000 0.518 300 G N 0.066 108.938 108.800 0.120 0.000 2.701 300 G HA2 0.571 4.535 3.960 0.007 0.000 0.300 300 G HA3 0.571 4.535 3.960 0.007 0.000 0.300 300 G C -1.148 173.873 174.900 0.201 0.000 1.410 300 G CA -0.775 44.437 45.100 0.187 0.000 1.014 300 G HN 0.793 nan 8.290 nan 0.000 0.509 301 T N 0.980 115.661 114.554 0.212 0.000 2.847 301 T HA 0.592 4.946 4.350 0.007 0.000 0.291 301 T C -0.921 173.892 174.700 0.189 0.000 0.998 301 T CA -0.454 61.784 62.100 0.229 0.000 0.967 301 T CB 1.485 70.500 68.868 0.246 0.000 0.954 301 T HN 0.699 nan 8.240 nan 0.000 0.441 302 V N 3.335 123.348 119.914 0.164 0.000 3.078 302 V HA 0.516 4.640 4.120 0.007 0.000 0.311 302 V C -1.203 174.942 176.094 0.084 0.000 1.138 302 V CA -1.071 61.362 62.300 0.221 0.000 1.007 302 V CB 2.426 34.409 31.823 0.267 0.000 1.045 302 V HN 0.820 nan 8.190 nan 0.000 0.432 303 Q N 2.732 122.538 119.800 0.011 0.000 2.247 303 Q HA 0.462 4.806 4.340 0.007 0.000 0.288 303 Q C 1.044 176.866 176.000 -0.296 0.000 1.079 303 Q CA 1.523 57.163 55.803 -0.272 0.000 0.932 303 Q CB 0.538 28.946 28.738 -0.551 0.000 1.133 303 Q HN 1.507 nan 8.270 nan 0.000 0.377 304 G N 1.846 110.387 108.800 -0.431 0.000 2.176 304 G HA2 -0.281 3.683 3.960 0.007 0.000 0.253 304 G HA3 -0.281 3.683 3.960 0.007 0.000 0.253 304 G C -0.625 173.836 174.900 -0.730 0.000 0.979 304 G CA -0.259 44.476 45.100 -0.607 0.000 0.641 304 G HN 0.528 nan 8.290 nan 0.000 0.530 305 Y N -0.998 119.167 120.300 -0.226 0.000 2.362 305 Y HA 0.613 5.167 4.550 0.007 0.000 0.326 305 Y C -0.698 175.148 175.900 -0.091 0.000 1.083 305 Y CA -1.287 56.746 58.100 -0.111 0.000 1.073 305 Y CB 1.389 39.867 38.460 0.031 0.000 1.211 305 Y HN 0.087 nan 8.280 nan 0.000 0.433 306 Y N 1.683 122.072 120.300 0.149 0.000 2.335 306 Y HA 0.598 5.152 4.550 0.007 0.000 0.338 306 Y C 0.127 176.094 175.900 0.111 0.000 0.977 306 Y CA -1.205 56.958 58.100 0.106 0.000 1.114 306 Y CB 2.119 40.638 38.460 0.098 0.000 1.182 306 Y HN 0.458 nan 8.280 nan 0.000 0.463 307 T N 3.897 118.607 114.554 0.261 0.000 2.841 307 T HA 0.520 4.874 4.350 0.007 0.000 0.283 307 T C -1.433 173.333 174.700 0.110 0.000 1.000 307 T CA -0.726 61.514 62.100 0.235 0.000 0.977 307 T CB 0.676 69.745 68.868 0.336 0.000 0.979 307 T HN 0.255 nan 8.240 nan 0.000 0.446 308 Y N 0.990 121.435 120.300 0.241 0.000 2.376 308 Y HA 0.632 5.186 4.550 0.006 0.000 0.340 308 Y C -0.009 176.070 175.900 0.297 0.000 0.965 308 Y CA -0.989 57.303 58.100 0.319 0.000 1.078 308 Y CB 1.941 40.574 38.460 0.288 0.000 1.193 308 Y HN 0.809 nan 8.280 nan 0.000 0.452 309 A N 4.498 127.462 122.820 0.241 0.000 2.499 309 A HA 0.809 5.133 4.320 0.007 0.000 0.280 309 A C -1.811 175.425 177.584 -0.581 0.000 1.135 309 A CA -0.444 51.628 52.037 0.058 0.000 0.744 309 A CB 0.172 19.301 19.000 0.215 0.000 1.213 309 A HN 0.558 nan 8.150 nan 0.000 0.434 310 F N 0.893 120.818 119.950 -0.041 0.000 2.613 310 F HA 0.799 5.330 4.527 0.007 0.000 0.310 310 F C 0.366 176.251 175.800 0.141 0.000 1.085 310 F CA -0.222 57.716 58.000 -0.103 0.000 0.945 310 F CB 2.559 41.517 39.000 -0.069 0.000 1.298 310 F HN 0.784 nan 8.300 nan 0.000 0.455 311 A N 0.719 123.697 122.820 0.264 0.000 2.469 311 A HA 0.780 5.104 4.320 0.007 0.000 0.299 311 A C -0.546 177.202 177.584 0.274 0.000 1.098 311 A CA -0.591 51.663 52.037 0.360 0.000 0.737 311 A CB 1.201 20.374 19.000 0.289 0.000 1.312 311 A HN 0.842 nan 8.150 nan 0.000 0.414 312 S N 0.309 116.202 115.700 0.321 0.000 2.596 312 S HA 0.198 4.672 4.470 0.007 0.000 0.260 312 S C 1.007 175.754 174.600 0.245 0.000 1.336 312 S CA 0.413 58.751 58.200 0.229 0.000 0.993 312 S CB 0.662 64.021 63.200 0.266 0.000 0.923 312 S HN 0.824 nan 8.310 nan 0.000 0.567 313 K N 1.016 121.551 120.400 0.225 0.000 2.103 313 K HA -0.177 4.147 4.320 0.007 0.000 0.207 313 K C 1.094 177.669 176.600 -0.042 0.000 1.048 313 K CA 2.101 58.375 56.287 -0.023 0.000 0.930 313 K CB -0.530 31.978 32.500 0.014 0.000 0.716 313 K HN 0.855 nan 8.250 nan 0.000 0.444 314 D N -2.068 118.352 120.400 0.034 0.000 2.340 314 D HA 0.133 4.777 4.640 0.007 0.000 0.217 314 D C 1.025 177.349 176.300 0.040 0.000 1.081 314 D CA 0.551 54.563 54.000 0.020 0.000 0.842 314 D CB 0.034 40.852 40.800 0.030 0.000 0.934 314 D HN 0.304 nan 8.370 nan 0.000 0.511 315 G N 0.876 109.722 108.800 0.076 0.000 2.184 315 G HA2 -0.417 3.547 3.960 0.007 0.000 0.264 315 G HA3 -0.417 3.547 3.960 0.007 0.000 0.264 315 G C 1.125 176.089 174.900 0.107 0.000 0.975 315 G CA 0.593 45.749 45.100 0.093 0.000 0.642 315 G HN 0.458 nan 8.290 nan 0.000 0.536 316 K N -0.461 120.003 120.400 0.106 0.000 2.296 316 K HA 0.064 4.388 4.320 0.007 0.000 0.200 316 K C 1.379 178.044 176.600 0.107 0.000 1.048 316 K CA 0.569 56.911 56.287 0.092 0.000 0.966 316 K CB 0.250 32.795 32.500 0.075 0.000 0.754 316 K HN 0.402 nan 8.250 nan 0.000 0.466 317 R N 1.182 121.779 120.500 0.162 0.000 2.534 317 R HA 0.166 4.510 4.340 0.007 0.000 0.301 317 R C -1.324 175.115 176.300 0.232 0.000 0.961 317 R CA -0.316 55.865 56.100 0.135 0.000 0.871 317 R CB 1.540 31.890 30.300 0.085 0.000 1.170 317 R HN -0.030 nan 8.270 nan 0.000 0.446 318 S N 1.938 117.724 115.700 0.143 0.000 2.548 318 S HA 0.633 5.107 4.470 0.007 0.000 0.286 318 S C -1.258 173.414 174.600 0.121 0.000 1.098 318 S CA -0.792 57.545 58.200 0.230 0.000 0.930 318 S CB 2.229 65.570 63.200 0.235 0.000 1.070 318 S HN 0.385 nan 8.310 nan 0.000 0.480 319 V N 1.415 121.452 119.914 0.206 0.000 2.760 319 V HA 0.801 4.925 4.120 0.007 0.000 0.309 319 V C -1.303 174.941 176.094 0.251 0.000 1.077 319 V CA -0.017 62.366 62.300 0.140 0.000 0.910 319 V CB 2.290 34.128 31.823 0.025 0.000 1.008 319 V HN 1.158 nan 8.190 nan 0.000 0.424 320 T N 5.665 120.356 114.554 0.228 0.000 2.879 320 T HA 0.835 5.189 4.350 0.007 0.000 0.290 320 T C -0.570 174.263 174.700 0.221 0.000 0.993 320 T CA 0.018 62.288 62.100 0.283 0.000 0.975 320 T CB 1.473 70.544 68.868 0.339 0.000 0.981 320 T HN 1.197 nan 8.240 nan 0.000 0.439 321 A N 3.502 126.463 122.820 0.235 0.000 2.401 321 A HA 0.915 5.239 4.320 0.007 0.000 0.310 321 A C -1.445 176.206 177.584 0.113 0.000 1.075 321 A CA -0.749 51.377 52.037 0.149 0.000 0.746 321 A CB 1.427 20.502 19.000 0.126 0.000 1.277 321 A HN 0.707 nan 8.150 nan 0.000 0.425 322 L N 1.669 122.880 121.223 -0.021 0.000 2.464 322 L HA 0.820 5.164 4.340 0.007 0.000 0.266 322 L C -0.758 176.096 176.870 -0.027 0.000 0.965 322 L CA -0.239 54.504 54.840 -0.162 0.000 0.833 322 L CB 1.504 43.138 42.059 -0.707 0.000 1.296 322 L HN 1.048 nan 8.230 nan 0.000 0.405 323 A N 3.509 126.373 122.820 0.074 0.000 2.331 323 A HA 0.561 4.885 4.320 0.007 0.000 0.320 323 A C -0.107 177.512 177.584 0.059 0.000 1.138 323 A CA -0.687 51.403 52.037 0.089 0.000 0.790 323 A CB 0.779 19.877 19.000 0.164 0.000 1.206 323 A HN 0.740 nan 8.150 nan 0.000 0.470 324 N N 1.825 120.535 118.700 0.016 0.000 2.802 324 N HA 0.142 4.886 4.740 0.007 0.000 0.288 324 N C -0.308 175.126 175.510 -0.126 0.000 1.268 324 N CA 0.136 53.130 53.050 -0.094 0.000 1.035 324 N CB 0.501 38.968 38.487 -0.033 0.000 1.353 324 N HN 0.420 nan 8.380 nan 0.000 0.522 325 T N -1.154 113.316 114.554 -0.140 0.000 2.865 325 T HA 0.717 5.071 4.350 0.007 0.000 0.294 325 T C -1.038 173.372 174.700 -0.484 0.000 1.119 325 T CA -0.386 61.588 62.100 -0.210 0.000 1.007 325 T CB 1.303 70.127 68.868 -0.073 0.000 1.225 325 T HN 0.457 nan 8.240 nan 0.000 0.515 326 S N 1.295 116.677 115.700 -0.530 0.000 2.776 326 S HA 0.539 5.013 4.470 0.007 0.000 0.292 326 S C -0.211 174.180 174.600 -0.349 0.000 1.187 326 S CA -0.368 57.306 58.200 -0.877 0.000 0.834 326 S CB 0.746 63.465 63.200 -0.802 0.000 1.199 326 S HN 1.022 nan 8.310 nan 0.000 0.514 327 N N 0.910 119.499 118.700 -0.185 0.000 2.714 327 N HA -0.203 4.541 4.740 0.007 0.000 0.252 327 N C -0.942 174.601 175.510 0.055 0.000 1.014 327 N CA 1.044 54.084 53.050 -0.017 0.000 0.735 327 N CB -1.525 36.919 38.487 -0.072 0.000 0.924 327 N HN 0.748 nan 8.380 nan 0.000 0.540 328 N N -0.061 118.761 118.700 0.203 0.000 2.685 328 N HA 0.203 4.947 4.740 0.007 0.000 0.252 328 N C 0.640 176.275 175.510 0.208 0.000 1.261 328 N CA -0.356 52.800 53.050 0.177 0.000 0.768 328 N CB 0.661 39.235 38.487 0.144 0.000 1.304 328 N HN -0.045 nan 8.380 nan 0.000 0.536 329 V N 2.357 122.332 119.914 0.102 0.000 2.407 329 V HA -0.201 3.923 4.120 0.007 0.000 0.248 329 V C 1.978 178.065 176.094 -0.012 0.000 1.055 329 V CA 1.367 63.682 62.300 0.024 0.000 1.049 329 V CB -0.324 31.506 31.823 0.012 0.000 0.662 329 V HN 0.566 nan 8.190 nan 0.000 0.455 330 N N 0.333 119.039 118.700 0.010 0.000 2.069 330 N HA -0.137 4.607 4.740 0.007 0.000 0.191 330 N C 1.806 177.309 175.510 -0.011 0.000 1.031 330 N CA 1.468 54.514 53.050 -0.007 0.000 0.852 330 N CB -0.606 37.880 38.487 -0.001 0.000 1.018 330 N HN 0.366 nan 8.380 nan 0.000 0.423 331 V N 1.491 121.425 119.914 0.033 0.000 2.343 331 V HA -0.183 3.941 4.120 0.007 0.000 0.247 331 V C 2.399 178.470 176.094 -0.037 0.000 1.051 331 V CA 1.059 63.391 62.300 0.054 0.000 1.036 331 V CB -0.591 31.335 31.823 0.172 0.000 0.654 331 V HN 0.194 nan 8.190 nan 0.000 0.451 332 L N 0.900 121.983 121.223 -0.234 0.000 2.012 332 L HA -0.224 4.120 4.340 0.007 0.000 0.210 332 L C 2.036 178.817 176.870 -0.148 0.000 1.073 332 L CA 2.350 56.878 54.840 -0.520 0.000 0.748 332 L CB -1.042 40.526 42.059 -0.818 0.000 0.891 332 L HN 0.404 nan 8.230 nan 0.000 0.431 333 N N -1.911 116.720 118.700 -0.115 0.000 2.142 333 N HA -0.165 4.579 4.740 0.007 0.000 0.186 333 N C 1.534 176.981 175.510 -0.105 0.000 1.023 333 N CA 1.541 54.541 53.050 -0.083 0.000 0.852 333 N CB -0.172 38.274 38.487 -0.069 0.000 0.998 333 N HN 0.369 nan 8.380 nan 0.000 0.424 334 T N 1.104 115.605 114.554 -0.088 0.000 2.720 334 T HA -0.088 4.266 4.350 0.007 0.000 0.268 334 T C 1.801 176.416 174.700 -0.141 0.000 1.037 334 T CA 0.969 63.014 62.100 -0.091 0.000 1.144 334 T CB -0.074 68.763 68.868 -0.052 0.000 0.864 334 T HN 0.176 nan 8.240 nan 0.000 0.444 335 M N 1.014 120.529 119.600 -0.141 0.000 2.296 335 M HA 0.118 4.602 4.480 0.007 0.000 0.265 335 M C 2.705 178.619 176.300 -0.643 0.000 1.064 335 M CA 0.701 55.870 55.300 -0.218 0.000 1.109 335 M CB -1.458 31.142 32.600 0.000 0.000 1.396 335 M HN 0.293 nan 8.290 nan 0.000 0.430 336 A N 0.380 122.742 122.820 -0.763 0.000 2.024 336 A HA -0.175 4.149 4.320 0.007 0.000 0.220 336 A C 2.274 179.559 177.584 -0.497 0.000 1.164 336 A CA 1.364 52.851 52.037 -0.916 0.000 0.643 336 A CB -0.618 18.130 19.000 -0.421 0.000 0.806 336 A HN 0.490 nan 8.150 nan 0.000 0.451 337 R N -1.250 119.060 120.500 -0.317 0.000 2.193 337 R HA -0.088 4.256 4.340 0.007 0.000 0.229 337 R C 2.193 178.387 176.300 -0.177 0.000 1.110 337 R CA 1.333 57.313 56.100 -0.200 0.000 0.988 337 R CB -0.685 29.533 30.300 -0.137 0.000 0.871 337 R HN 0.524 nan 8.270 nan 0.000 0.458 338 T N 0.919 115.348 114.554 -0.209 0.000 2.849 338 T HA -0.081 4.273 4.350 0.007 0.000 0.270 338 T C 1.659 176.300 174.700 -0.097 0.000 1.066 338 T CA 1.052 63.069 62.100 -0.138 0.000 1.130 338 T CB -0.038 68.756 68.868 -0.124 0.000 0.864 338 T HN 0.168 nan 8.240 nan 0.000 0.481 339 L N 0.111 121.265 121.223 -0.116 0.000 2.109 339 L HA 0.025 4.369 4.340 0.007 0.000 0.207 339 L C 2.976 179.893 176.870 0.078 0.000 1.086 339 L CA 1.047 55.916 54.840 0.049 0.000 0.760 339 L CB -0.492 41.505 42.059 -0.104 0.000 0.910 339 L HN 0.197 nan 8.230 nan 0.000 0.437 340 E N 0.278 120.449 120.200 -0.049 0.000 2.031 340 E HA -0.159 4.195 4.350 0.007 0.000 0.193 340 E C 2.377 178.961 176.600 -0.027 0.000 0.994 340 E CA 1.511 57.887 56.400 -0.039 0.000 0.800 340 E CB -0.179 29.474 29.700 -0.078 0.000 0.752 340 E HN 0.352 nan 8.360 nan 0.000 0.447 341 S N 0.808 116.473 115.700 -0.057 0.000 2.383 341 S HA -0.085 4.389 4.470 0.007 0.000 0.227 341 S C 2.021 176.558 174.600 -0.106 0.000 1.026 341 S CA 0.995 59.154 58.200 -0.068 0.000 0.981 341 S CB -0.050 63.108 63.200 -0.069 0.000 0.818 341 S HN 0.375 nan 8.310 nan 0.000 0.472 342 A N 0.057 122.787 122.820 -0.150 0.000 1.970 342 A HA 0.192 4.516 4.320 0.007 0.000 0.216 342 A C 1.657 178.987 177.584 -0.424 0.000 1.170 342 A CA 0.892 52.729 52.037 -0.332 0.000 0.645 342 A CB -0.402 18.337 19.000 -0.436 0.000 0.816 342 A HN 0.473 nan 8.150 nan 0.000 0.447 343 F N -1.718 118.177 119.950 -0.092 0.000 2.453 343 F HA 0.055 4.586 4.527 0.007 0.000 0.284 343 F C 2.357 178.114 175.800 -0.072 0.000 1.065 343 F CA 0.628 58.582 58.000 -0.077 0.000 1.411 343 F CB -0.352 38.600 39.000 -0.080 0.000 1.131 343 F HN 0.172 nan 8.300 nan 0.000 0.582 344 c N -0.079 118.582 118.600 0.100 0.000 2.533 344 c HA 0.517 5.091 4.570 0.007 0.000 0.272 344 c C 1.505 175.594 174.090 -0.002 0.000 1.371 344 c CA 0.431 56.780 56.329 0.032 0.000 1.758 344 c CB -1.271 41.240 42.510 0.003 0.000 1.972 344 c HN 0.751 nan 8.230 nan 0.000 0.522 345 G N 0.666 109.452 108.800 -0.024 0.000 2.698 345 G HA2 -0.193 3.771 3.960 0.007 0.000 0.233 345 G HA3 -0.193 3.771 3.960 0.007 0.000 0.233 345 G C -0.644 174.240 174.900 -0.028 0.000 1.352 345 G CA -0.662 44.416 45.100 -0.035 0.000 0.879 345 G HN 0.490 nan 8.290 nan 0.000 0.567 346 K N 1.618 122.005 120.400 -0.023 0.000 2.401 346 K HA 0.357 4.681 4.320 0.007 0.000 0.278 346 K C -1.331 175.259 176.600 -0.018 0.000 1.018 346 K CA -0.587 55.688 56.287 -0.019 0.000 0.981 346 K CB 0.242 32.734 32.500 -0.014 0.000 0.933 346 K HN 0.437 nan 8.250 nan 0.000 0.477 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 347 P CB 0.000 31.687 31.700 -0.021 0.000 0.726