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 1pw1_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 0.032 0.000 1.165 3 L CA 0.000 54.873 54.840 0.055 0.000 0.813 3 L CB 0.000 42.112 42.059 0.089 0.000 0.961 4 P HA 0.302 nan 4.420 nan 0.000 0.270 4 P C -0.639 176.655 177.300 -0.009 0.000 1.227 4 P CA -0.391 62.714 63.100 0.009 0.000 0.788 4 P CB 0.436 32.140 31.700 0.007 0.000 0.926 5 A N 2.636 125.450 122.820 -0.010 0.000 2.477 5 A HA 0.351 4.676 4.320 0.007 0.000 0.246 5 A C -2.051 175.492 177.584 -0.069 0.000 1.078 5 A CA -0.952 51.073 52.037 -0.020 0.000 0.770 5 A CB -1.123 17.884 19.000 0.011 0.000 1.011 5 A HN 0.403 nan 8.150 nan 0.000 0.494 6 P HA 0.081 nan 4.420 nan 0.000 0.267 6 P C -0.736 176.493 177.300 -0.117 0.000 1.200 6 P CA 0.182 63.130 63.100 -0.253 0.000 0.772 6 P CB 0.474 31.797 31.700 -0.628 0.000 0.855 7 D N 1.781 122.125 120.400 -0.093 0.000 2.467 7 D HA 0.085 4.730 4.640 0.007 0.000 0.220 7 D C 0.196 176.488 176.300 -0.014 0.000 1.103 7 D CA -0.092 53.888 54.000 -0.034 0.000 0.886 7 D CB -0.014 40.763 40.800 -0.038 0.000 1.025 7 D HN 0.087 nan 8.370 nan 0.000 0.514 8 D N 1.482 121.904 120.400 0.037 0.000 2.183 8 D HA -0.099 4.545 4.640 0.007 0.000 0.203 8 D C 1.618 177.928 176.300 0.016 0.000 0.969 8 D CA 0.986 55.018 54.000 0.053 0.000 0.842 8 D CB 0.217 41.075 40.800 0.096 0.000 0.957 8 D HN 0.392 nan 8.370 nan 0.000 0.484 9 T N -0.401 114.156 114.554 0.005 0.000 2.746 9 T HA -0.082 4.272 4.350 0.007 0.000 0.267 9 T C 1.961 176.653 174.700 -0.014 0.000 1.039 9 T CA 1.450 63.544 62.100 -0.009 0.000 1.142 9 T CB -0.565 68.296 68.868 -0.012 0.000 0.866 9 T HN 0.260 nan 8.240 nan 0.000 0.444 10 G N 1.198 109.987 108.800 -0.018 0.000 2.418 10 G HA2 -0.112 3.852 3.960 0.007 0.000 0.217 10 G HA3 -0.112 3.852 3.960 0.007 0.000 0.217 10 G C 1.504 176.390 174.900 -0.025 0.000 1.158 10 G CA 0.415 45.501 45.100 -0.024 0.000 0.771 10 G HN 0.433 nan 8.290 nan 0.000 0.545 11 L N -0.010 121.199 121.223 -0.024 0.000 2.046 11 L HA -0.149 4.195 4.340 0.007 0.000 0.208 11 L C 2.983 179.852 176.870 -0.003 0.000 1.077 11 L CA 1.673 56.501 54.840 -0.021 0.000 0.747 11 L CB -0.465 41.584 42.059 -0.017 0.000 0.896 11 L HN 0.342 nan 8.230 nan 0.000 0.432 12 Q N 0.169 119.971 119.800 0.002 0.000 2.096 12 Q HA -0.248 4.096 4.340 0.007 0.000 0.204 12 Q C 2.256 178.270 176.000 0.023 0.000 0.982 12 Q CA 1.940 57.748 55.803 0.008 0.000 0.850 12 Q CB -0.093 28.638 28.738 -0.012 0.000 0.901 12 Q HN 0.510 nan 8.270 nan 0.000 0.422 13 A N -0.051 122.775 122.820 0.010 0.000 1.930 13 A HA -0.111 4.214 4.320 0.007 0.000 0.217 13 A C 2.212 179.824 177.584 0.047 0.000 1.175 13 A CA 1.408 53.464 52.037 0.032 0.000 0.627 13 A CB -0.665 18.338 19.000 0.006 0.000 0.815 13 A HN 0.309 nan 8.150 nan 0.000 0.443 14 V N 0.439 120.360 119.914 0.011 0.000 2.287 14 V HA -0.291 3.833 4.120 0.007 0.000 0.248 14 V C 2.581 178.683 176.094 0.013 0.000 1.053 14 V CA 2.089 64.385 62.300 -0.007 0.000 1.027 14 V CB -0.889 30.910 31.823 -0.040 0.000 0.646 14 V HN 0.586 nan 8.190 nan 0.000 0.447 15 L N -0.721 120.520 121.223 0.030 0.000 2.046 15 L HA -0.220 4.125 4.340 0.007 0.000 0.208 15 L C 2.612 179.521 176.870 0.066 0.000 1.077 15 L CA 2.131 56.995 54.840 0.041 0.000 0.747 15 L CB -0.923 41.164 42.059 0.047 0.000 0.896 15 L HN 0.405 nan 8.230 nan 0.000 0.432 16 H N 0.079 119.142 119.070 -0.013 0.000 2.387 16 H HA -0.137 4.423 4.556 0.007 0.000 0.299 16 H C 2.246 177.566 175.328 -0.014 0.000 1.090 16 H CA 2.028 58.068 56.048 -0.013 0.000 1.332 16 H CB -0.039 29.715 29.762 -0.014 0.000 1.386 16 H HN 0.132 nan 8.280 nan 0.000 0.516 17 T N -0.005 114.560 114.554 0.019 0.000 2.746 17 T HA -0.152 4.202 4.350 0.007 0.000 0.267 17 T C 2.245 176.910 174.700 -0.059 0.000 1.039 17 T CA 1.303 63.381 62.100 -0.037 0.000 1.142 17 T CB -0.684 68.179 68.868 -0.008 0.000 0.866 17 T HN 0.526 nan 8.240 nan 0.000 0.444 18 A N 1.173 123.973 122.820 -0.033 0.000 1.908 18 A HA -0.043 4.282 4.320 0.007 0.000 0.218 18 A C 2.199 179.757 177.584 -0.043 0.000 1.181 18 A CA 1.297 53.321 52.037 -0.020 0.000 0.627 18 A CB -0.833 18.170 19.000 0.006 0.000 0.818 18 A HN 0.353 nan 8.150 nan 0.000 0.445 19 L N 0.659 121.836 121.223 -0.076 0.000 2.046 19 L HA -0.165 4.179 4.340 0.007 0.000 0.208 19 L C 2.980 179.772 176.870 -0.129 0.000 1.077 19 L CA 2.341 57.120 54.840 -0.102 0.000 0.747 19 L CB -0.728 41.253 42.059 -0.130 0.000 0.896 19 L HN 0.597 nan 8.230 nan 0.000 0.432 20 S N -1.490 114.103 115.700 -0.179 0.000 2.469 20 S HA -0.215 4.259 4.470 0.007 0.000 0.238 20 S C 1.710 176.258 174.600 -0.086 0.000 0.998 20 S CA 1.006 59.115 58.200 -0.151 0.000 0.957 20 S CB -0.370 62.730 63.200 -0.167 0.000 0.764 20 S HN 0.609 nan 8.310 nan 0.000 0.514 21 Q N 0.077 119.838 119.800 -0.064 0.000 2.319 21 Q HA 0.370 4.714 4.340 0.007 0.000 0.202 21 Q C 1.190 177.175 176.000 -0.025 0.000 0.896 21 Q CA 0.327 56.109 55.803 -0.036 0.000 0.942 21 Q CB 0.647 29.373 28.738 -0.020 0.000 1.083 21 Q HN 0.772 nan 8.270 nan 0.000 0.510 22 G N 0.203 108.981 108.800 -0.038 0.000 2.227 22 G HA2 -0.142 3.822 3.960 0.007 0.000 0.168 22 G HA3 -0.142 3.822 3.960 0.007 0.000 0.168 22 G C 0.054 174.931 174.900 -0.037 0.000 1.006 22 G CA -0.291 44.785 45.100 -0.039 0.000 0.684 22 G HN 0.369 nan 8.290 nan 0.000 0.489 23 A N 0.881 123.688 122.820 -0.022 0.000 2.454 23 A HA 0.689 5.013 4.320 0.007 0.000 0.260 23 A C -0.324 177.232 177.584 -0.046 0.000 1.106 23 A CA -0.341 51.688 52.037 -0.014 0.000 0.780 23 A CB 0.644 19.655 19.000 0.018 0.000 1.044 23 A HN 0.068 nan 8.150 nan 0.000 0.498 24 P HA -0.002 nan 4.420 nan 0.000 0.216 24 P C 0.766 178.039 177.300 -0.045 0.000 1.150 24 P CA 1.760 64.797 63.100 -0.104 0.000 0.837 24 P CB 0.249 31.820 31.700 -0.215 0.000 0.786 25 G N -1.949 106.849 108.800 -0.003 0.000 2.696 25 G HA2 0.675 4.639 3.960 0.007 0.000 0.295 25 G HA3 0.675 4.639 3.960 0.007 0.000 0.295 25 G C -1.940 172.973 174.900 0.021 0.000 1.398 25 G CA -0.216 44.893 45.100 0.015 0.000 0.920 25 G HN 0.162 nan 8.290 nan 0.000 0.492 26 A N 0.461 123.294 122.820 0.022 0.000 2.547 26 A HA 0.906 5.230 4.320 0.007 0.000 0.297 26 A C -0.644 176.953 177.584 0.021 0.000 1.056 26 A CA -0.431 51.619 52.037 0.022 0.000 0.688 26 A CB 1.774 20.789 19.000 0.027 0.000 1.282 26 A HN 1.929 nan 8.150 nan 0.000 0.400 27 M N 0.527 120.134 119.600 0.012 0.000 2.721 27 M HA 0.888 5.372 4.480 0.007 0.000 0.271 27 M C -1.285 175.031 176.300 0.027 0.000 1.259 27 M CA -0.970 54.344 55.300 0.022 0.000 0.835 27 M CB 1.581 34.198 32.600 0.029 0.000 1.689 27 M HN 1.419 nan 8.290 nan 0.000 0.470 28 V N 0.201 120.142 119.914 0.045 0.000 3.000 28 V HA 0.794 4.918 4.120 0.007 0.000 0.300 28 V C -1.897 174.240 176.094 0.073 0.000 1.251 28 V CA -0.372 61.961 62.300 0.056 0.000 0.972 28 V CB 2.453 34.294 31.823 0.031 0.000 1.065 28 V HN 1.067 nan 8.190 nan 0.000 0.431 29 R N 4.389 124.944 120.500 0.092 0.000 2.561 29 R HA 0.835 5.179 4.340 0.007 0.000 0.297 29 R C -2.095 174.252 176.300 0.078 0.000 0.969 29 R CA -0.429 55.730 56.100 0.099 0.000 0.879 29 R CB 2.212 32.585 30.300 0.123 0.000 1.178 29 R HN 0.595 nan 8.270 nan 0.000 0.445 30 V N 3.675 123.626 119.914 0.061 0.000 2.495 30 V HA 0.309 4.433 4.120 0.007 0.000 0.298 30 V C -0.594 175.534 176.094 0.057 0.000 1.031 30 V CA -0.753 61.541 62.300 -0.011 0.000 0.871 30 V CB 1.891 33.607 31.823 -0.178 0.000 0.988 30 V HN 0.769 nan 8.190 nan 0.000 0.432 31 D N 3.269 123.697 120.400 0.046 0.000 2.454 31 D HA 0.205 4.849 4.640 0.007 0.000 0.225 31 D C -0.836 175.489 176.300 0.042 0.000 1.081 31 D CA -0.137 53.906 54.000 0.072 0.000 0.864 31 D CB 1.889 42.741 40.800 0.087 0.000 1.040 31 D HN 0.571 nan 8.370 nan 0.000 0.517 32 D N 2.294 122.728 120.400 0.057 0.000 2.518 32 D HA 0.032 4.677 4.640 0.007 0.000 0.230 32 D C 0.377 176.710 176.300 0.055 0.000 1.138 32 D CA -0.500 53.515 54.000 0.025 0.000 0.964 32 D CB -0.241 40.568 40.800 0.014 0.000 1.011 32 D HN 0.180 nan 8.370 nan 0.000 0.517 33 N N 3.194 121.926 118.700 0.053 0.000 2.714 33 N HA -0.243 4.501 4.740 0.007 0.000 0.252 33 N C 0.917 176.457 175.510 0.050 0.000 1.014 33 N CA 1.721 54.802 53.050 0.052 0.000 0.735 33 N CB -1.107 37.408 38.487 0.047 0.000 0.924 33 N HN 0.735 nan 8.380 nan 0.000 0.540 34 G N -2.761 106.071 108.800 0.054 0.000 2.176 34 G HA2 -0.237 3.727 3.960 0.007 0.000 0.232 34 G HA3 -0.237 3.727 3.960 0.007 0.000 0.232 34 G C 0.141 175.069 174.900 0.048 0.000 0.986 34 G CA 0.382 45.511 45.100 0.047 0.000 0.643 34 G HN 0.692 nan 8.290 nan 0.000 0.522 35 T N 1.397 115.990 114.554 0.065 0.000 2.779 35 T HA 0.652 5.006 4.350 0.007 0.000 0.280 35 T C 0.379 175.147 174.700 0.112 0.000 0.987 35 T CA -0.300 61.838 62.100 0.062 0.000 0.966 35 T CB 1.619 70.529 68.868 0.070 0.000 0.933 35 T HN 0.340 nan 8.240 nan 0.000 0.442 36 I N 3.538 124.140 120.570 0.054 0.000 2.385 36 I HA 0.349 4.523 4.170 0.007 0.000 0.294 36 I C 0.444 176.583 176.117 0.038 0.000 0.988 36 I CA -0.796 60.558 61.300 0.090 0.000 1.265 36 I CB 0.839 38.868 38.000 0.048 0.000 1.388 36 I HN 0.514 nan 8.210 nan 0.000 0.480 37 H N 5.904 124.973 119.070 -0.003 0.000 2.495 37 H HA 0.445 5.006 4.556 0.007 0.000 0.348 37 H C -0.954 174.377 175.328 0.005 0.000 1.113 37 H CA -0.824 55.220 56.048 -0.007 0.000 1.195 37 H CB 2.049 31.795 29.762 -0.026 0.000 1.521 37 H HN 0.552 nan 8.280 nan 0.000 0.509 38 Q N 2.591 122.451 119.800 0.099 0.000 2.268 38 Q HA 0.522 4.866 4.340 0.007 0.000 0.266 38 Q C -2.079 173.954 176.000 0.055 0.000 1.006 38 Q CA -0.923 54.925 55.803 0.075 0.000 0.824 38 Q CB 2.025 30.799 28.738 0.061 0.000 1.306 38 Q HN 0.349 nan 8.270 nan 0.000 0.424 39 L N 1.716 122.972 121.223 0.054 0.000 2.422 39 L HA 0.790 5.134 4.340 0.007 0.000 0.264 39 L C -0.826 176.069 176.870 0.041 0.000 0.984 39 L CA -0.224 54.641 54.840 0.042 0.000 0.819 39 L CB 2.546 44.627 42.059 0.037 0.000 1.330 39 L HN 0.935 nan 8.230 nan 0.000 0.410 40 S N 0.319 116.041 115.700 0.037 0.000 2.537 40 S HA 0.849 5.323 4.470 0.007 0.000 0.270 40 S C -1.217 173.406 174.600 0.038 0.000 1.142 40 S CA -0.814 57.409 58.200 0.038 0.000 0.870 40 S CB 2.380 65.606 63.200 0.042 0.000 1.112 40 S HN 0.640 nan 8.310 nan 0.000 0.466 41 E N 0.265 120.489 120.200 0.040 0.000 2.331 41 E HA 0.584 4.938 4.350 0.007 0.000 0.275 41 E C 0.179 176.798 176.600 0.032 0.000 0.895 41 E CA -0.010 56.417 56.400 0.045 0.000 0.753 41 E CB 1.533 31.276 29.700 0.072 0.000 1.216 41 E HN 1.530 nan 8.360 nan 0.000 0.434 42 G N 0.814 109.629 108.800 0.026 0.000 2.545 42 G HA2 -0.151 3.813 3.960 0.007 0.000 0.216 42 G HA3 -0.151 3.813 3.960 0.007 0.000 0.216 42 G C -0.777 174.129 174.900 0.010 0.000 1.314 42 G CA -0.429 44.676 45.100 0.008 0.000 0.906 42 G HN 1.166 nan 8.290 nan 0.000 0.563 43 V N -2.875 117.039 119.914 0.000 0.000 2.680 43 V HA 0.882 5.006 4.120 0.007 0.000 0.309 43 V C 1.146 177.269 176.094 0.049 0.000 1.052 43 V CA 0.383 62.689 62.300 0.010 0.000 0.908 43 V CB 0.930 32.740 31.823 -0.022 0.000 1.001 43 V HN 2.558 nan 8.190 nan 0.000 0.431 44 A N 2.221 125.082 122.820 0.069 0.000 1.930 44 A HA 0.099 4.423 4.320 0.007 0.000 0.215 44 A C 0.964 178.655 177.584 0.179 0.000 1.176 44 A CA 1.574 53.678 52.037 0.112 0.000 0.632 44 A CB -0.273 18.769 19.000 0.070 0.000 0.819 44 A HN 0.974 nan 8.150 nan 0.000 0.445 45 D N -1.067 119.410 120.400 0.129 0.000 2.505 45 D HA 0.217 4.861 4.640 0.007 0.000 0.250 45 D C 1.011 177.348 176.300 0.063 0.000 1.164 45 D CA -0.540 53.566 54.000 0.177 0.000 0.870 45 D CB 0.977 41.838 40.800 0.102 0.000 1.160 45 D HN 0.366 nan 8.370 nan 0.000 0.549 46 R N 2.852 123.323 120.500 -0.049 0.000 2.235 46 R HA 0.091 4.436 4.340 0.007 0.000 0.213 46 R C 1.178 177.415 176.300 -0.104 0.000 1.059 46 R CA 0.925 56.904 56.100 -0.202 0.000 0.997 46 R CB 0.016 30.002 30.300 -0.524 0.000 0.884 46 R HN 0.212 nan 8.270 nan 0.000 0.462 47 A N 1.549 124.355 122.820 -0.023 0.000 1.903 47 A HA -0.069 4.255 4.320 0.007 0.000 0.213 47 A C 2.255 179.842 177.584 0.003 0.000 1.185 47 A CA 1.330 53.366 52.037 -0.001 0.000 0.628 47 A CB -0.546 18.477 19.000 0.039 0.000 0.830 47 A HN 0.537 nan 8.150 nan 0.000 0.446 48 T N -4.474 110.090 114.554 0.016 0.000 3.043 48 T HA 0.358 4.712 4.350 0.007 0.000 0.263 48 T C 1.518 176.218 174.700 0.000 0.000 1.094 48 T CA 1.266 63.372 62.100 0.010 0.000 1.127 48 T CB -0.035 68.841 68.868 0.014 0.000 0.905 48 T HN 1.689 nan 8.240 nan 0.000 0.490 49 G N 1.847 110.644 108.800 -0.005 0.000 2.159 49 G HA2 -0.313 3.651 3.960 0.007 0.000 0.256 49 G HA3 -0.313 3.651 3.960 0.007 0.000 0.256 49 G C 0.153 175.052 174.900 -0.001 0.000 0.977 49 G CA 0.143 45.236 45.100 -0.011 0.000 0.652 49 G HN 0.893 nan 8.290 nan 0.000 0.531 50 R N 0.845 121.349 120.500 0.006 0.000 2.484 50 R HA 0.508 4.852 4.340 0.007 0.000 0.293 50 R C 0.961 177.270 176.300 0.014 0.000 1.023 50 R CA 0.361 56.465 56.100 0.007 0.000 1.037 50 R CB 0.135 30.437 30.300 0.003 0.000 0.951 50 R HN 0.748 nan 8.270 nan 0.000 0.418 51 A N 5.465 128.293 122.820 0.014 0.000 2.462 51 A HA 0.129 4.453 4.320 0.007 0.000 0.243 51 A C 0.343 177.946 177.584 0.031 0.000 1.076 51 A CA -0.412 51.637 52.037 0.020 0.000 0.773 51 A CB 0.258 19.269 19.000 0.018 0.000 1.010 51 A HN 0.882 nan 8.150 nan 0.000 0.493 52 I N 1.126 121.719 120.570 0.038 0.000 2.638 52 I HA 0.393 4.567 4.170 0.007 0.000 0.286 52 I C 0.614 176.762 176.117 0.052 0.000 1.088 52 I CA 0.548 61.880 61.300 0.053 0.000 1.397 52 I CB 1.176 39.211 38.000 0.057 0.000 1.414 52 I HN 0.734 nan 8.210 nan 0.000 0.566 53 T N 2.414 117.008 114.554 0.066 0.000 2.843 53 T HA 0.205 4.559 4.350 0.007 0.000 0.302 53 T C 0.730 175.483 174.700 0.088 0.000 1.232 53 T CA 0.018 62.158 62.100 0.066 0.000 1.009 53 T CB 1.473 70.374 68.868 0.056 0.000 1.254 53 T HN 0.740 nan 8.240 nan 0.000 0.504 54 T N -0.758 113.848 114.554 0.087 0.000 3.113 54 T HA -0.013 4.341 4.350 0.007 0.000 0.263 54 T C 1.598 176.381 174.700 0.138 0.000 1.143 54 T CA 1.456 63.623 62.100 0.111 0.000 1.090 54 T CB -0.754 68.173 68.868 0.099 0.000 0.922 54 T HN 0.736 nan 8.240 nan 0.000 0.521 55 T N -1.558 113.067 114.554 0.118 0.000 3.107 55 T HA 0.141 4.495 4.350 0.007 0.000 0.249 55 T C 0.125 174.913 174.700 0.146 0.000 1.096 55 T CA -0.503 61.670 62.100 0.121 0.000 1.012 55 T CB -0.252 68.668 68.868 0.087 0.000 0.977 55 T HN 0.176 nan 8.240 nan 0.000 0.527 56 D N 2.664 123.167 120.400 0.172 0.000 2.425 56 D HA 0.227 4.871 4.640 0.007 0.000 0.247 56 D C 0.427 176.907 176.300 0.301 0.000 1.147 56 D CA 0.019 54.142 54.000 0.205 0.000 0.879 56 D CB 0.789 41.709 40.800 0.200 0.000 1.179 56 D HN 0.355 nan 8.370 nan 0.000 0.456 57 R N 1.410 122.052 120.500 0.237 0.000 2.679 57 R HA 0.470 4.814 4.340 0.007 0.000 0.269 57 R C -0.028 176.425 176.300 0.256 0.000 1.076 57 R CA -0.107 56.085 56.100 0.154 0.000 1.160 57 R CB 0.468 30.809 30.300 0.069 0.000 1.054 57 R HN 0.461 nan 8.270 nan 0.000 0.507 58 F N -2.765 117.149 119.950 -0.059 0.000 2.741 58 F HA 0.475 5.007 4.527 0.008 0.000 0.313 58 F C -1.066 174.468 175.800 -0.442 0.000 1.153 58 F CA -1.556 56.286 58.000 -0.264 0.000 0.931 58 F CB 1.085 40.034 39.000 -0.085 0.000 1.335 58 F HN 0.132 nan 8.300 nan 0.000 0.460 59 R N 1.402 121.475 120.500 -0.712 0.000 2.234 59 R HA 0.465 4.809 4.340 0.007 0.000 0.324 59 R C 0.675 176.889 176.300 -0.143 0.000 1.054 59 R CA -0.163 55.635 56.100 -0.504 0.000 0.912 59 R CB 1.779 31.741 30.300 -0.563 0.000 1.030 59 R HN 0.784 nan 8.270 nan 0.000 0.455 60 V N 0.947 120.793 119.914 -0.114 0.000 3.623 60 V HA 0.192 4.316 4.120 0.007 0.000 0.271 60 V C 1.140 177.300 176.094 0.109 0.000 1.248 60 V CA 0.784 63.132 62.300 0.080 0.000 1.156 60 V CB -0.792 31.027 31.823 -0.008 0.000 0.870 60 V HN 1.044 nan 8.190 nan 0.000 0.453 61 G N 1.764 110.597 108.800 0.053 0.000 2.614 61 G HA2 -0.381 3.583 3.960 0.007 0.000 0.303 61 G HA3 -0.381 3.583 3.960 0.007 0.000 0.303 61 G C 0.885 175.828 174.900 0.072 0.000 1.270 61 G CA 0.884 46.036 45.100 0.087 0.000 0.988 61 G HN 1.044 nan 8.290 nan 0.000 0.551 62 S N 0.176 115.942 115.700 0.110 0.000 2.595 62 S HA 0.090 4.564 4.470 0.007 0.000 0.235 62 S C 2.239 176.738 174.600 -0.169 0.000 0.974 62 S CA 1.148 59.376 58.200 0.046 0.000 0.942 62 S CB 0.124 63.436 63.200 0.187 0.000 0.766 62 S HN 0.799 nan 8.310 nan 0.000 0.536 63 V N 2.274 122.193 119.914 0.010 0.000 2.568 63 V HA -0.219 3.905 4.120 0.007 0.000 0.253 63 V C 2.478 178.640 176.094 0.113 0.000 1.072 63 V CA 2.013 64.367 62.300 0.090 0.000 1.084 63 V CB -1.517 30.481 31.823 0.292 0.000 0.676 63 V HN 0.532 nan 8.190 nan 0.000 0.469 64 T N -0.372 114.211 114.554 0.048 0.000 2.778 64 T HA -0.262 4.092 4.350 0.007 0.000 0.269 64 T C 1.868 176.619 174.700 0.084 0.000 1.050 64 T CA 1.520 63.650 62.100 0.048 0.000 1.137 64 T CB -0.265 68.604 68.868 0.002 0.000 0.860 64 T HN 0.547 nan 8.240 nan 0.000 0.468 65 K N 0.905 121.243 120.400 -0.103 0.000 2.147 65 K HA -0.025 4.299 4.320 0.007 0.000 0.205 65 K C 2.665 179.260 176.600 -0.008 0.000 1.049 65 K CA 1.206 57.346 56.287 -0.244 0.000 0.936 65 K CB -0.143 31.879 32.500 -0.796 0.000 0.722 65 K HN 0.233 nan 8.250 nan 0.000 0.446 66 S N 0.757 116.484 115.700 0.045 0.000 2.383 66 S HA -0.061 4.413 4.470 0.007 0.000 0.227 66 S C 1.665 176.359 174.600 0.157 0.000 1.026 66 S CA 1.052 59.366 58.200 0.190 0.000 0.981 66 S CB -0.241 63.175 63.200 0.359 0.000 0.818 66 S HN 0.185 nan 8.310 nan 0.000 0.472 67 F N 2.163 122.105 119.950 -0.013 0.000 2.102 67 F HA -0.087 4.444 4.527 0.007 0.000 0.298 67 F C 2.784 178.675 175.800 0.152 0.000 1.105 67 F CA 1.021 58.950 58.000 -0.118 0.000 1.239 67 F CB -0.854 37.801 39.000 -0.574 0.000 0.991 67 F HN 0.084 nan 8.300 nan 0.000 0.474 68 S N 0.019 115.977 115.700 0.430 0.000 2.368 68 S HA -0.192 4.282 4.470 0.007 0.000 0.225 68 S C 2.340 177.137 174.600 0.329 0.000 1.030 68 S CA 1.067 59.537 58.200 0.450 0.000 0.999 68 S CB -0.742 62.763 63.200 0.508 0.000 0.844 68 S HN 0.372 nan 8.310 nan 0.000 0.459 69 A N 1.025 124.074 122.820 0.382 0.000 1.930 69 A HA -0.023 4.301 4.320 0.007 0.000 0.217 69 A C 2.327 180.009 177.584 0.162 0.000 1.175 69 A CA 1.305 53.516 52.037 0.290 0.000 0.627 69 A CB -0.840 18.365 19.000 0.341 0.000 0.815 69 A HN 0.335 nan 8.150 nan 0.000 0.443 70 V N -0.316 119.696 119.914 0.163 0.000 2.295 70 V HA -0.244 3.880 4.120 0.007 0.000 0.246 70 V C 2.601 178.744 176.094 0.082 0.000 1.049 70 V CA 2.057 64.420 62.300 0.104 0.000 1.024 70 V CB -0.721 31.182 31.823 0.135 0.000 0.648 70 V HN 0.385 nan 8.190 nan 0.000 0.447 71 V N -0.256 119.726 119.914 0.113 0.000 2.287 71 V HA -0.286 3.838 4.120 0.007 0.000 0.248 71 V C 2.306 178.395 176.094 -0.009 0.000 1.053 71 V CA 2.144 64.470 62.300 0.043 0.000 1.027 71 V CB -0.575 31.262 31.823 0.025 0.000 0.646 71 V HN 0.445 nan 8.190 nan 0.000 0.447 72 L N -0.893 120.326 121.223 -0.008 0.000 2.083 72 L HA -0.182 4.162 4.340 0.007 0.000 0.209 72 L C 2.359 179.196 176.870 -0.055 0.000 1.083 72 L CA 1.450 56.252 54.840 -0.063 0.000 0.752 72 L CB -0.448 41.566 42.059 -0.075 0.000 0.899 72 L HN 0.304 nan 8.230 nan 0.000 0.433 73 L N -1.051 120.160 121.223 -0.020 0.000 2.217 73 L HA -0.174 4.170 4.340 0.007 0.000 0.211 73 L C 2.630 179.480 176.870 -0.034 0.000 1.107 73 L CA 0.902 55.725 54.840 -0.028 0.000 0.783 73 L CB -0.365 41.685 42.059 -0.015 0.000 0.919 73 L HN 0.327 nan 8.230 nan 0.000 0.442 74 Q N -0.100 119.684 119.800 -0.027 0.000 2.119 74 Q HA -0.169 4.176 4.340 0.007 0.000 0.201 74 Q C 2.349 178.322 176.000 -0.045 0.000 0.972 74 Q CA 1.199 56.983 55.803 -0.030 0.000 0.847 74 Q CB -0.093 28.633 28.738 -0.020 0.000 0.903 74 Q HN 0.534 nan 8.270 nan 0.000 0.433 75 L N -0.065 121.120 121.223 -0.063 0.000 2.083 75 L HA -0.169 4.175 4.340 0.007 0.000 0.209 75 L C 2.327 179.148 176.870 -0.082 0.000 1.083 75 L CA 0.667 55.456 54.840 -0.085 0.000 0.752 75 L CB -0.479 41.505 42.059 -0.125 0.000 0.899 75 L HN 0.095 nan 8.230 nan 0.000 0.433 76 V N -0.315 119.553 119.914 -0.076 0.000 2.295 76 V HA -0.288 3.836 4.120 0.007 0.000 0.246 76 V C 2.137 178.205 176.094 -0.044 0.000 1.049 76 V CA 1.877 64.141 62.300 -0.061 0.000 1.024 76 V CB -0.519 31.271 31.823 -0.055 0.000 0.648 76 V HN 0.413 nan 8.190 nan 0.000 0.447 77 D N 0.148 120.524 120.400 -0.040 0.000 2.158 77 D HA -0.186 4.459 4.640 0.007 0.000 0.197 77 D C 2.091 178.373 176.300 -0.030 0.000 0.995 77 D CA 1.365 55.345 54.000 -0.033 0.000 0.846 77 D CB -0.186 40.595 40.800 -0.031 0.000 0.941 77 D HN 0.581 nan 8.370 nan 0.000 0.456 78 E N -0.721 119.458 120.200 -0.035 0.000 2.502 78 E HA 0.180 4.534 4.350 0.007 0.000 0.194 78 E C 1.189 177.771 176.600 -0.030 0.000 1.062 78 E CA 0.363 56.744 56.400 -0.032 0.000 0.867 78 E CB 0.260 29.938 29.700 -0.037 0.000 0.888 78 E HN 0.293 nan 8.360 nan 0.000 0.510 79 G N 1.769 110.551 108.800 -0.030 0.000 2.143 79 G HA2 -0.345 3.619 3.960 0.007 0.000 0.249 79 G HA3 -0.345 3.619 3.960 0.007 0.000 0.249 79 G C 0.808 175.696 174.900 -0.019 0.000 0.981 79 G CA 0.602 45.690 45.100 -0.020 0.000 0.665 79 G HN 0.266 nan 8.290 nan 0.000 0.528 80 K N -1.264 119.109 120.400 -0.045 0.000 2.379 80 K HA 0.483 4.807 4.320 0.007 0.000 0.194 80 K C 0.333 176.867 176.600 -0.112 0.000 1.031 80 K CA 0.371 56.621 56.287 -0.061 0.000 1.037 80 K CB 0.601 33.048 32.500 -0.089 0.000 0.824 80 K HN 0.369 nan 8.250 nan 0.000 0.516 81 L N 0.519 121.669 121.223 -0.121 0.000 2.482 81 L HA 0.351 4.695 4.340 0.007 0.000 0.263 81 L C -2.163 174.671 176.870 -0.060 0.000 0.957 81 L CA -0.559 54.145 54.840 -0.227 0.000 0.836 81 L CB 2.177 44.052 42.059 -0.306 0.000 1.324 81 L HN -0.169 nan 8.230 nan 0.000 0.406 82 D N 4.307 124.740 120.400 0.055 0.000 2.381 82 D HA 0.292 4.936 4.640 0.007 0.000 0.235 82 D C 0.992 177.328 176.300 0.061 0.000 1.068 82 D CA -0.295 53.748 54.000 0.072 0.000 0.832 82 D CB 1.571 42.438 40.800 0.112 0.000 1.101 82 D HN 0.703 nan 8.370 nan 0.000 0.515 83 L N 2.357 123.587 121.223 0.012 0.000 2.187 83 L HA -0.120 4.224 4.340 0.007 0.000 0.213 83 L C 1.226 178.111 176.870 0.025 0.000 1.100 83 L CA 0.953 55.795 54.840 0.004 0.000 0.765 83 L CB 0.015 42.067 42.059 -0.011 0.000 0.904 83 L HN 0.369 nan 8.230 nan 0.000 0.437 84 D N 0.027 120.446 120.400 0.032 0.000 2.349 84 D HA 0.163 4.808 4.640 0.007 0.000 0.214 84 D C 0.863 177.183 176.300 0.033 0.000 1.063 84 D CA 0.196 54.212 54.000 0.027 0.000 0.847 84 D CB 0.361 41.171 40.800 0.015 0.000 0.933 84 D HN 0.197 nan 8.370 nan 0.000 0.513 85 A N 0.713 123.572 122.820 0.065 0.000 2.332 85 A HA 0.284 4.608 4.320 0.007 0.000 0.258 85 A C 0.683 178.294 177.584 0.044 0.000 1.087 85 A CA -0.248 51.815 52.037 0.043 0.000 0.802 85 A CB 0.664 19.698 19.000 0.057 0.000 1.042 85 A HN 0.064 nan 8.150 nan 0.000 0.489 86 S N 0.613 116.298 115.700 -0.025 0.000 2.558 86 S HA 0.107 4.581 4.470 0.007 0.000 0.288 86 S C 1.383 175.989 174.600 0.010 0.000 1.318 86 S CA -0.148 58.039 58.200 -0.022 0.000 1.056 86 S CB 0.242 63.405 63.200 -0.061 0.000 0.853 86 S HN 0.750 nan 8.310 nan 0.000 0.505 87 V N 4.893 124.830 119.914 0.038 0.000 2.324 87 V HA -0.186 3.938 4.120 0.007 0.000 0.250 87 V C 2.205 178.324 176.094 0.042 0.000 1.060 87 V CA 2.277 64.620 62.300 0.072 0.000 1.042 87 V CB -0.957 30.878 31.823 0.020 0.000 0.650 87 V HN 0.803 nan 8.190 nan 0.000 0.450 88 N N -0.360 118.329 118.700 -0.018 0.000 2.453 88 N HA -0.102 4.642 4.740 0.007 0.000 0.183 88 N C 1.787 177.236 175.510 -0.101 0.000 1.041 88 N CA 1.274 54.300 53.050 -0.039 0.000 0.900 88 N CB -0.413 38.053 38.487 -0.036 0.000 0.961 88 N HN 0.457 nan 8.380 nan 0.000 0.443 89 T N -0.285 114.145 114.554 -0.208 0.000 2.759 89 T HA -0.117 4.237 4.350 0.007 0.000 0.269 89 T C 1.109 175.546 174.700 -0.439 0.000 1.042 89 T CA 1.272 63.133 62.100 -0.399 0.000 1.140 89 T CB -0.184 68.286 68.868 -0.664 0.000 0.864 89 T HN 0.340 nan 8.240 nan 0.000 0.455 90 Y N -0.126 120.147 120.300 -0.044 0.000 2.503 90 Y HA 0.429 4.984 4.550 0.007 0.000 0.277 90 Y C 0.946 176.816 175.900 -0.051 0.000 1.102 90 Y CA 0.018 58.087 58.100 -0.052 0.000 1.261 90 Y CB 0.292 38.713 38.460 -0.065 0.000 1.096 90 Y HN 0.042 nan 8.280 nan 0.000 0.546 91 L N 1.960 123.230 121.223 0.079 0.000 2.556 91 L HA 0.401 4.745 4.340 0.007 0.000 0.243 91 L C -2.758 174.116 176.870 0.006 0.000 1.331 91 L CA -1.902 52.958 54.840 0.033 0.000 0.927 91 L CB 0.924 42.996 42.059 0.021 0.000 1.219 91 L HN -0.246 nan 8.230 nan 0.000 0.490 92 P HA 0.033 nan 4.420 nan 0.000 0.262 92 P C 1.068 178.363 177.300 -0.008 0.000 1.182 92 P CA 0.886 63.975 63.100 -0.018 0.000 0.761 92 P CB 0.829 32.517 31.700 -0.020 0.000 0.795 93 G N 2.131 110.925 108.800 -0.011 0.000 2.168 93 G HA2 -0.331 3.633 3.960 0.007 0.000 0.263 93 G HA3 -0.331 3.633 3.960 0.007 0.000 0.263 93 G C 0.686 175.587 174.900 0.003 0.000 0.977 93 G CA 0.392 45.490 45.100 -0.004 0.000 0.659 93 G HN 0.551 nan 8.290 nan 0.000 0.533 94 L N -0.354 120.871 121.223 0.003 0.000 2.023 94 L HA 0.427 4.771 4.340 0.007 0.000 0.205 94 L C 1.468 178.346 176.870 0.013 0.000 1.073 94 L CA 1.641 56.487 54.840 0.009 0.000 0.745 94 L CB -0.061 42.002 42.059 0.006 0.000 0.900 94 L HN 0.362 nan 8.230 nan 0.000 0.435 95 L N 0.381 121.610 121.223 0.009 0.000 2.331 95 L HA 0.329 4.673 4.340 0.007 0.000 0.275 95 L C -1.287 175.591 176.870 0.012 0.000 1.022 95 L CA -1.615 53.234 54.840 0.015 0.000 0.812 95 L CB 1.030 43.096 42.059 0.013 0.000 1.257 95 L HN -0.045 nan 8.230 nan 0.000 0.435 96 P HA -0.089 nan 4.420 nan 0.000 0.222 96 P C -0.103 177.204 177.300 0.011 0.000 1.153 96 P CA 0.827 63.935 63.100 0.014 0.000 0.798 96 P CB 0.333 32.044 31.700 0.019 0.000 0.796 97 D N 1.237 121.644 120.400 0.012 0.000 2.392 97 D HA 0.034 4.679 4.640 0.007 0.000 0.228 97 D C 0.624 176.925 176.300 0.003 0.000 1.074 97 D CA -0.418 53.587 54.000 0.009 0.000 0.838 97 D CB 0.555 41.364 40.800 0.015 0.000 1.067 97 D HN -0.054 nan 8.370 nan 0.000 0.511 98 D N 3.356 123.754 120.400 -0.004 0.000 2.363 98 D HA -0.091 4.553 4.640 0.007 0.000 0.226 98 D C 0.909 177.202 176.300 -0.012 0.000 1.020 98 D CA 0.126 54.118 54.000 -0.013 0.000 0.892 98 D CB 0.310 41.097 40.800 -0.021 0.000 0.900 98 D HN 0.195 nan 8.370 nan 0.000 0.531 99 R N 0.311 120.808 120.500 -0.004 0.000 2.200 99 R HA 0.218 4.562 4.340 0.007 0.000 0.208 99 R C 0.910 177.212 176.300 0.003 0.000 1.033 99 R CA -0.089 56.010 56.100 -0.001 0.000 1.000 99 R CB -0.164 30.139 30.300 0.005 0.000 0.906 99 R HN 0.312 nan 8.270 nan 0.000 0.462 100 I N 2.501 123.074 120.570 0.005 0.000 2.556 100 I HA -0.051 4.123 4.170 0.007 0.000 0.284 100 I C 1.019 177.139 176.117 0.005 0.000 1.114 100 I CA 0.225 61.529 61.300 0.007 0.000 1.418 100 I CB 0.851 38.855 38.000 0.007 0.000 1.394 100 I HN 0.089 nan 8.210 nan 0.000 0.552 101 T N 2.229 116.788 114.554 0.008 0.000 2.948 101 T HA 0.334 4.689 4.350 0.007 0.000 0.285 101 T C 1.099 175.800 174.700 0.003 0.000 1.019 101 T CA -0.889 61.219 62.100 0.014 0.000 1.013 101 T CB 1.762 70.640 68.868 0.018 0.000 1.117 101 T HN 0.229 nan 8.240 nan 0.000 0.533 102 V N 0.958 120.881 119.914 0.016 0.000 2.332 102 V HA -0.123 4.001 4.120 0.007 0.000 0.248 102 V C 3.017 179.083 176.094 -0.046 0.000 1.055 102 V CA 2.114 64.396 62.300 -0.029 0.000 1.038 102 V CB -0.981 30.831 31.823 -0.019 0.000 0.651 102 V HN 0.917 nan 8.190 nan 0.000 0.450 103 R N -0.375 120.117 120.500 -0.013 0.000 2.096 103 R HA -0.214 4.130 4.340 0.007 0.000 0.235 103 R C 2.419 178.730 176.300 0.018 0.000 1.127 103 R CA 1.865 57.967 56.100 0.003 0.000 0.968 103 R CB -0.162 30.147 30.300 0.015 0.000 0.861 103 R HN 0.617 nan 8.270 nan 0.000 0.440 104 Q N -0.226 119.582 119.800 0.013 0.000 2.084 104 Q HA -0.137 4.207 4.340 0.007 0.000 0.202 104 Q C 2.225 178.219 176.000 -0.009 0.000 0.978 104 Q CA 1.947 57.765 55.803 0.024 0.000 0.844 104 Q CB -0.118 28.634 28.738 0.022 0.000 0.898 104 Q HN 0.383 nan 8.270 nan 0.000 0.426 105 V N -1.771 118.105 119.914 -0.063 0.000 2.343 105 V HA -0.240 3.884 4.120 0.007 0.000 0.247 105 V C 1.924 177.891 176.094 -0.212 0.000 1.051 105 V CA 1.798 64.010 62.300 -0.146 0.000 1.036 105 V CB -0.631 31.077 31.823 -0.193 0.000 0.654 105 V HN 0.310 nan 8.190 nan 0.000 0.451 106 M N 1.707 121.213 119.600 -0.156 0.000 2.476 106 M HA -0.010 4.474 4.480 0.007 0.000 0.262 106 M C 1.801 178.266 176.300 0.276 0.000 1.079 106 M CA 1.640 56.916 55.300 -0.041 0.000 1.104 106 M CB -0.230 32.365 32.600 -0.008 0.000 1.409 106 M HN 0.726 nan 8.290 nan 0.000 0.467 107 S N -2.372 113.444 115.700 0.194 0.000 2.593 107 S HA 0.107 4.581 4.470 0.007 0.000 0.236 107 S C 0.228 175.019 174.600 0.318 0.000 0.991 107 S CA -0.514 57.924 58.200 0.396 0.000 0.963 107 S CB -0.280 63.116 63.200 0.327 0.000 0.865 107 S HN 0.489 nan 8.310 nan 0.000 0.488 108 H N 1.280 120.436 119.070 0.143 0.000 2.791 108 H HA -0.104 4.456 4.556 0.007 0.000 0.302 108 H C 0.132 175.426 175.328 -0.058 0.000 1.198 108 H CA 1.030 57.023 56.048 -0.092 0.000 1.145 108 H CB -1.575 27.936 29.762 -0.419 0.000 1.385 108 H HN 0.613 nan 8.280 nan 0.000 0.409 109 R N -0.013 120.546 120.500 0.098 0.000 2.613 109 R HA 0.127 4.472 4.340 0.007 0.000 0.361 109 R C 1.548 177.877 176.300 0.048 0.000 1.072 109 R CA 0.670 56.823 56.100 0.089 0.000 1.089 109 R CB 0.620 30.995 30.300 0.125 0.000 1.343 109 R HN 0.305 nan 8.270 nan 0.000 0.571 110 S N -0.921 114.793 115.700 0.023 0.000 2.478 110 S HA 0.070 4.544 4.470 0.007 0.000 0.222 110 S C 1.631 176.246 174.600 0.024 0.000 1.008 110 S CA 0.600 58.810 58.200 0.016 0.000 0.928 110 S CB 0.386 63.585 63.200 -0.001 0.000 0.781 110 S HN 0.441 nan 8.310 nan 0.000 0.518 111 G N 1.172 109.985 108.800 0.022 0.000 2.184 111 G HA2 -0.251 3.713 3.960 0.007 0.000 0.264 111 G HA3 -0.251 3.713 3.960 0.007 0.000 0.264 111 G C 0.017 174.948 174.900 0.051 0.000 0.975 111 G CA 0.358 45.479 45.100 0.035 0.000 0.642 111 G HN 0.563 nan 8.290 nan 0.000 0.536 112 L N 0.340 121.590 121.223 0.043 0.000 2.499 112 L HA 0.297 4.641 4.340 0.007 0.000 0.273 112 L C 1.143 178.061 176.870 0.079 0.000 1.195 112 L CA -0.925 53.960 54.840 0.075 0.000 0.882 112 L CB 0.280 42.373 42.059 0.058 0.000 1.133 112 L HN 0.250 nan 8.230 nan 0.000 0.483 113 Y N 3.153 123.456 120.300 0.005 0.000 2.610 113 Y HA -0.082 4.472 4.550 0.007 0.000 0.332 113 Y C 0.519 176.377 175.900 -0.070 0.000 1.201 113 Y CA -0.209 57.860 58.100 -0.052 0.000 1.465 113 Y CB 0.419 38.832 38.460 -0.078 0.000 1.283 113 Y HN 0.490 nan 8.280 nan 0.000 0.563 114 D N 5.667 125.527 120.400 -0.899 0.000 2.374 114 D HA -0.037 4.608 4.640 0.007 0.000 0.240 114 D C 0.513 176.267 176.300 -0.909 0.000 1.229 114 D CA -0.160 53.398 54.000 -0.736 0.000 0.895 114 D CB -0.085 40.388 40.800 -0.545 0.000 1.046 114 D HN 0.649 nan 8.370 nan 0.000 0.498 115 Y N 1.472 121.602 120.300 -0.284 0.000 2.384 115 Y HA -0.197 4.357 4.550 0.007 0.000 0.289 115 Y C 2.036 177.835 175.900 -0.168 0.000 1.152 115 Y CA 1.412 59.450 58.100 -0.104 0.000 1.258 115 Y CB -1.228 37.224 38.460 -0.012 0.000 0.979 115 Y HN 0.291 nan 8.280 nan 0.000 0.549 116 T N -2.450 111.665 114.554 -0.731 0.000 3.035 116 T HA -0.121 4.233 4.350 0.007 0.000 0.268 116 T C 1.369 175.877 174.700 -0.320 0.000 1.109 116 T CA 1.153 62.961 62.100 -0.485 0.000 1.119 116 T CB -0.771 67.928 68.868 -0.281 0.000 0.900 116 T HN 0.628 nan 8.240 nan 0.000 0.503 117 N N 1.312 119.841 118.700 -0.285 0.000 2.364 117 N HA -0.103 4.641 4.740 0.007 0.000 0.183 117 N C 0.962 176.451 175.510 -0.034 0.000 1.022 117 N CA 1.141 54.107 53.050 -0.140 0.000 0.883 117 N CB -0.084 38.295 38.487 -0.181 0.000 0.965 117 N HN 0.459 nan 8.380 nan 0.000 0.438 118 D N 0.814 121.208 120.400 -0.010 0.000 2.162 118 D HA -0.021 4.623 4.640 0.007 0.000 0.203 118 D C 1.928 178.174 176.300 -0.090 0.000 0.967 118 D CA 0.835 54.861 54.000 0.045 0.000 0.840 118 D CB -0.052 40.845 40.800 0.162 0.000 0.972 118 D HN 0.257 nan 8.370 nan 0.000 0.482 119 M N -0.618 118.800 119.600 -0.304 0.000 2.175 119 M HA -0.052 4.432 4.480 0.007 0.000 0.264 119 M C 0.463 176.452 176.300 -0.519 0.000 1.063 119 M CA 1.097 56.050 55.300 -0.578 0.000 1.119 119 M CB 0.081 31.955 32.600 -1.211 0.000 1.377 119 M HN -0.088 nan 8.290 nan 0.000 0.415 120 F N -0.808 119.099 119.950 -0.071 0.000 2.791 120 F HA 0.450 4.981 4.527 0.007 0.000 0.308 120 F C 1.646 177.424 175.800 -0.036 0.000 1.138 120 F CA -0.722 57.231 58.000 -0.078 0.000 1.294 120 F CB -1.316 37.592 39.000 -0.153 0.000 0.975 120 F HN -0.039 nan 8.300 nan 0.000 0.512 121 A N -0.436 122.437 122.820 0.089 0.000 1.948 121 A HA -0.164 4.161 4.320 0.007 0.000 0.220 121 A C 1.161 178.793 177.584 0.080 0.000 1.177 121 A CA 1.325 53.407 52.037 0.075 0.000 0.636 121 A CB -0.398 18.636 19.000 0.057 0.000 0.815 121 A HN 0.441 nan 8.150 nan 0.000 0.449 122 Q N -0.992 118.864 119.800 0.093 0.000 2.333 122 Q HA 0.363 4.707 4.340 0.007 0.000 0.265 122 Q C 0.339 176.408 176.000 0.115 0.000 0.989 122 Q CA -0.208 55.647 55.803 0.086 0.000 0.842 122 Q CB 1.610 30.392 28.738 0.073 0.000 1.262 122 Q HN 0.324 nan 8.270 nan 0.000 0.451 123 T N 0.848 115.450 114.554 0.081 0.000 2.643 123 T HA -0.138 4.216 4.350 0.007 0.000 0.264 123 T C 1.728 176.482 174.700 0.091 0.000 1.045 123 T CA 1.391 63.525 62.100 0.056 0.000 1.155 123 T CB 0.086 68.951 68.868 -0.005 0.000 0.863 123 T HN 0.330 nan 8.240 nan 0.000 0.420 124 V N 2.071 122.038 119.914 0.088 0.000 2.407 124 V HA -0.039 4.085 4.120 0.007 0.000 0.245 124 V C -0.621 175.581 176.094 0.179 0.000 1.041 124 V CA 1.362 63.747 62.300 0.142 0.000 1.040 124 V CB -1.403 30.478 31.823 0.097 0.000 0.671 124 V HN 0.347 nan 8.190 nan 0.000 0.455 125 P HA -0.125 nan 4.420 nan 0.000 0.215 125 P C 1.707 179.093 177.300 0.143 0.000 1.153 125 P CA 1.869 65.037 63.100 0.113 0.000 0.853 125 P CB -0.277 31.473 31.700 0.084 0.000 0.788 126 G N -1.132 107.789 108.800 0.201 0.000 2.408 126 G HA2 -0.272 3.692 3.960 0.007 0.000 0.217 126 G HA3 -0.272 3.692 3.960 0.007 0.000 0.217 126 G C 1.382 176.512 174.900 0.384 0.000 1.150 126 G CA 0.228 45.495 45.100 0.279 0.000 0.776 126 G HN 0.176 nan 8.290 nan 0.000 0.542 127 F N 1.555 121.617 119.950 0.187 0.000 2.095 127 F HA -0.059 4.471 4.527 0.006 0.000 0.298 127 F C 2.444 178.320 175.800 0.128 0.000 1.104 127 F CA 2.032 60.096 58.000 0.108 0.000 1.232 127 F CB -0.291 38.699 39.000 -0.016 0.000 0.987 127 F HN 0.302 nan 8.300 nan 0.000 0.475 128 E N -0.169 120.004 120.200 -0.046 0.000 2.153 128 E HA -0.218 4.136 4.350 0.007 0.000 0.194 128 E C 2.287 178.824 176.600 -0.104 0.000 0.988 128 E CA 1.336 57.643 56.400 -0.154 0.000 0.811 128 E CB -0.211 29.489 29.700 -0.000 0.000 0.746 128 E HN 0.556 nan 8.360 nan 0.000 0.466 129 S N -0.042 115.657 115.700 -0.002 0.000 2.368 129 S HA -0.133 4.341 4.470 0.007 0.000 0.224 129 S C 2.087 176.716 174.600 0.048 0.000 1.029 129 S CA 1.353 59.571 58.200 0.029 0.000 0.988 129 S CB -0.278 62.959 63.200 0.061 0.000 0.838 129 S HN 0.269 nan 8.310 nan 0.000 0.462 130 V N 0.812 120.785 119.914 0.098 0.000 3.644 130 V HA 0.291 4.416 4.120 0.007 0.000 0.267 130 V C 2.396 178.597 176.094 0.178 0.000 1.277 130 V CA 0.424 62.872 62.300 0.247 0.000 1.096 130 V CB -0.843 31.238 31.823 0.430 0.000 0.828 130 V HN 0.606 nan 8.190 nan 0.000 0.446 131 R N 3.171 123.615 120.500 -0.093 0.000 2.120 131 R HA -0.077 4.267 4.340 0.007 0.000 0.234 131 R C 1.379 177.661 176.300 -0.031 0.000 1.123 131 R CA 2.009 58.014 56.100 -0.157 0.000 0.975 131 R CB -0.825 29.026 30.300 -0.748 0.000 0.866 131 R HN 0.697 nan 8.270 nan 0.000 0.446 132 N N 0.598 119.262 118.700 -0.060 0.000 2.234 132 N HA 0.101 4.846 4.740 0.007 0.000 0.227 132 N C -0.768 174.698 175.510 -0.073 0.000 1.151 132 N CA -0.300 52.716 53.050 -0.057 0.000 0.865 132 N CB 0.513 38.957 38.487 -0.072 0.000 1.066 132 N HN 0.141 nan 8.380 nan 0.000 0.515 133 K N 0.278 120.638 120.400 -0.067 0.000 2.110 133 K HA 0.465 4.789 4.320 0.007 0.000 0.263 133 K C -0.782 175.679 176.600 -0.231 0.000 0.975 133 K CA -0.728 55.424 56.287 -0.225 0.000 0.895 133 K CB 2.401 34.668 32.500 -0.388 0.000 1.060 133 K HN -0.160 nan 8.250 nan 0.000 0.448 134 V N 4.316 124.041 119.914 -0.314 0.000 2.384 134 V HA 0.370 4.495 4.120 0.007 0.000 0.287 134 V C -0.818 175.104 176.094 -0.286 0.000 1.020 134 V CA -0.724 61.461 62.300 -0.191 0.000 0.850 134 V CB 0.413 32.151 31.823 -0.140 0.000 0.987 134 V HN 0.532 nan 8.190 nan 0.000 0.436 135 F N 2.251 122.248 119.950 0.079 0.000 2.458 135 F HA 0.598 5.129 4.527 0.007 0.000 0.330 135 F C 0.942 176.734 175.800 -0.015 0.000 1.082 135 F CA -0.473 57.547 58.000 0.034 0.000 0.995 135 F CB 1.990 41.014 39.000 0.040 0.000 1.170 135 F HN 0.547 nan 8.300 nan 0.000 0.478 136 S N 1.295 117.092 115.700 0.162 0.000 2.624 136 S HA 0.210 4.684 4.470 0.007 0.000 0.263 136 S C 0.811 175.434 174.600 0.038 0.000 1.287 136 S CA -0.468 57.754 58.200 0.037 0.000 0.990 136 S CB 0.371 63.602 63.200 0.052 0.000 0.950 136 S HN 0.638 nan 8.310 nan 0.000 0.561 137 Y N 0.259 120.599 120.300 0.067 0.000 2.128 137 Y HA -0.193 4.361 4.550 0.007 0.000 0.284 137 Y C 3.054 178.952 175.900 -0.004 0.000 1.154 137 Y CA 1.637 59.748 58.100 0.019 0.000 1.149 137 Y CB -0.374 38.092 38.460 0.010 0.000 0.976 137 Y HN 0.703 nan 8.280 nan 0.000 0.505 138 Q N 0.825 120.728 119.800 0.171 0.000 2.170 138 Q HA -0.180 4.164 4.340 0.007 0.000 0.203 138 Q C 1.381 177.415 176.000 0.055 0.000 0.976 138 Q CA 1.918 57.777 55.803 0.093 0.000 0.858 138 Q CB -0.310 28.476 28.738 0.080 0.000 0.907 138 Q HN 0.353 nan 8.270 nan 0.000 0.433 139 D N -0.173 120.269 120.400 0.070 0.000 2.104 139 D HA -0.171 4.473 4.640 0.007 0.000 0.194 139 D C 1.824 178.086 176.300 -0.063 0.000 0.994 139 D CA 1.368 55.408 54.000 0.067 0.000 0.830 139 D CB -0.158 40.769 40.800 0.212 0.000 0.959 139 D HN 0.342 nan 8.370 nan 0.000 0.452 140 L N 0.441 121.559 121.223 -0.175 0.000 2.056 140 L HA -0.121 4.223 4.340 0.007 0.000 0.207 140 L C 2.421 179.074 176.870 -0.360 0.000 1.078 140 L CA 0.409 54.929 54.840 -0.533 0.000 0.749 140 L CB -0.260 41.433 42.059 -0.611 0.000 0.901 140 L HN 0.030 nan 8.230 nan 0.000 0.433 141 I N -0.027 120.474 120.570 -0.115 0.000 2.226 141 I HA -0.249 3.925 4.170 0.007 0.000 0.245 141 I C 2.551 178.674 176.117 0.010 0.000 1.100 141 I CA 1.694 62.985 61.300 -0.014 0.000 1.374 141 I CB -1.518 36.494 38.000 0.021 0.000 1.057 141 I HN 0.262 nan 8.210 nan 0.000 0.413 142 T N 1.712 116.266 114.554 0.001 0.000 2.788 142 T HA -0.121 4.233 4.350 0.007 0.000 0.268 142 T C 2.153 176.879 174.700 0.043 0.000 1.044 142 T CA 1.070 63.186 62.100 0.026 0.000 1.139 142 T CB -0.313 68.571 68.868 0.027 0.000 0.867 142 T HN 0.238 nan 8.240 nan 0.000 0.454 143 L N 0.747 121.973 121.223 0.006 0.000 2.046 143 L HA -0.118 4.226 4.340 0.007 0.000 0.208 143 L C 2.869 179.867 176.870 0.213 0.000 1.077 143 L CA 1.169 56.051 54.840 0.070 0.000 0.747 143 L CB -0.615 41.425 42.059 -0.033 0.000 0.896 143 L HN 0.288 nan 8.230 nan 0.000 0.432 144 S N 0.250 116.082 115.700 0.219 0.000 2.356 144 S HA -0.142 4.332 4.470 0.007 0.000 0.223 144 S C 1.884 176.656 174.600 0.288 0.000 1.032 144 S CA 1.170 59.577 58.200 0.346 0.000 1.005 144 S CB -0.212 63.167 63.200 0.297 0.000 0.867 144 S HN 0.352 nan 8.310 nan 0.000 0.449 145 L N 0.818 122.145 121.223 0.174 0.000 2.551 145 L HA 0.072 4.417 4.340 0.007 0.000 0.228 145 L C 2.251 179.178 176.870 0.094 0.000 1.153 145 L CA 0.575 55.488 54.840 0.122 0.000 0.851 145 L CB -0.331 41.773 42.059 0.076 0.000 0.959 145 L HN 0.297 nan 8.230 nan 0.000 0.451 146 K N -0.876 119.590 120.400 0.109 0.000 2.280 146 K HA -0.057 4.267 4.320 0.007 0.000 0.202 146 K C 0.370 176.899 176.600 -0.119 0.000 1.047 146 K CA 0.723 57.014 56.287 0.006 0.000 0.942 146 K CB -0.058 32.450 32.500 0.015 0.000 0.739 146 K HN 0.433 nan 8.250 nan 0.000 0.457 147 H N -0.709 118.295 119.070 -0.110 0.000 2.499 147 H HA 0.226 4.786 4.556 0.007 0.000 0.340 147 H C 0.370 175.645 175.328 -0.088 0.000 1.148 147 H CA -0.779 55.137 56.048 -0.221 0.000 1.215 147 H CB 1.662 31.045 29.762 -0.631 0.000 1.529 147 H HN 0.110 nan 8.280 nan 0.000 0.510 148 G N 0.755 109.573 108.800 0.029 0.000 2.634 148 G HA2 0.291 4.256 3.960 0.007 0.000 0.255 148 G HA3 0.291 4.256 3.960 0.007 0.000 0.255 148 G C 0.397 175.352 174.900 0.092 0.000 1.205 148 G CA -0.466 44.663 45.100 0.048 0.000 0.884 148 G HN 0.504 nan 8.290 nan 0.000 0.549 149 V N -1.070 118.895 119.914 0.084 0.000 2.999 149 V HA 0.332 4.456 4.120 0.007 0.000 0.307 149 V C 1.375 177.524 176.094 0.092 0.000 1.084 149 V CA 0.727 63.084 62.300 0.096 0.000 1.155 149 V CB 0.854 32.718 31.823 0.069 0.000 0.975 149 V HN 0.953 nan 8.190 nan 0.000 0.490 150 T N -0.806 113.808 114.554 0.101 0.000 3.081 150 T HA 0.211 4.565 4.350 0.007 0.000 0.250 150 T C 0.506 175.244 174.700 0.064 0.000 1.100 150 T CA 0.390 62.545 62.100 0.092 0.000 1.038 150 T CB -0.783 68.147 68.868 0.104 0.000 0.962 150 T HN 1.097 nan 8.240 nan 0.000 0.516 151 N N -0.151 118.582 118.700 0.055 0.000 3.227 151 N HA 0.413 5.157 4.740 0.007 0.000 0.241 151 N C -1.389 174.147 175.510 0.043 0.000 1.480 151 N CA -0.871 52.207 53.050 0.047 0.000 0.886 151 N CB 1.239 39.754 38.487 0.047 0.000 1.406 151 N HN 0.149 nan 8.380 nan 0.000 0.514 152 A N 0.285 123.129 122.820 0.040 0.000 2.445 152 A HA 0.451 4.775 4.320 0.007 0.000 0.242 152 A C -2.272 175.335 177.584 0.038 0.000 1.075 152 A CA -0.766 51.293 52.037 0.036 0.000 0.777 152 A CB -0.708 18.312 19.000 0.034 0.000 1.013 152 A HN 0.490 nan 8.150 nan 0.000 0.493 153 P HA 0.265 nan 4.420 nan 0.000 0.265 153 P C 1.046 178.370 177.300 0.040 0.000 1.193 153 P CA 1.817 64.937 63.100 0.034 0.000 0.765 153 P CB 0.712 32.428 31.700 0.026 0.000 0.823 154 G N 2.344 111.173 108.800 0.048 0.000 2.199 154 G HA2 -0.342 3.622 3.960 0.007 0.000 0.254 154 G HA3 -0.342 3.622 3.960 0.007 0.000 0.254 154 G C 1.151 176.092 174.900 0.069 0.000 0.982 154 G CA 0.489 45.624 45.100 0.059 0.000 0.632 154 G HN 0.658 nan 8.290 nan 0.000 0.529 155 A N -0.228 122.631 122.820 0.064 0.000 1.854 155 A HA 0.689 5.014 4.320 0.007 0.000 0.214 155 A C 1.508 179.142 177.584 0.084 0.000 1.192 155 A CA 2.413 54.489 52.037 0.066 0.000 0.611 155 A CB -0.222 18.812 19.000 0.055 0.000 0.832 155 A HN 2.304 nan 8.150 nan 0.000 0.442 156 A N -2.694 120.185 122.820 0.098 0.000 2.572 156 A HA 0.530 4.854 4.320 0.007 0.000 0.295 156 A C -0.988 176.698 177.584 0.170 0.000 1.072 156 A CA -0.555 51.558 52.037 0.126 0.000 0.691 156 A CB 0.280 19.339 19.000 0.098 0.000 1.291 156 A HN 0.702 nan 8.150 nan 0.000 0.404 157 Y N 1.620 121.978 120.300 0.096 0.000 2.465 157 Y HA 0.465 5.019 4.550 0.007 0.000 0.331 157 Y C 0.431 176.376 175.900 0.076 0.000 1.102 157 Y CA 1.123 59.288 58.100 0.108 0.000 1.358 157 Y CB 0.648 39.182 38.460 0.124 0.000 1.213 157 Y HN 0.671 nan 8.280 nan 0.000 0.525 158 S N 7.049 122.481 115.700 -0.446 0.000 2.775 158 S HA 0.197 4.672 4.470 0.007 0.000 0.277 158 S C -1.456 172.795 174.600 -0.580 0.000 1.156 158 S CA -0.647 57.315 58.200 -0.397 0.000 1.081 158 S CB -0.081 63.034 63.200 -0.140 0.000 1.054 158 S HN 0.672 nan 8.310 nan 0.000 0.482 159 Y N 4.205 123.991 120.300 -0.858 0.000 2.712 159 Y HA 0.424 4.978 4.550 0.007 0.000 0.333 159 Y C 0.217 175.852 175.900 -0.442 0.000 1.225 159 Y CA 1.077 58.645 58.100 -0.887 0.000 1.499 159 Y CB 0.569 38.653 38.460 -0.626 0.000 1.288 159 Y HN 0.582 nan 8.280 nan 0.000 0.575 160 S N 5.450 120.550 115.700 -1.001 0.000 2.603 160 S HA 0.264 4.738 4.470 0.007 0.000 0.274 160 S C 0.140 174.426 174.600 -0.522 0.000 1.168 160 S CA -0.954 56.907 58.200 -0.567 0.000 0.963 160 S CB 0.638 63.698 63.200 -0.234 0.000 1.078 160 S HN 0.898 nan 8.310 nan 0.000 0.477 161 N N 2.535 121.032 118.700 -0.339 0.000 2.205 161 N HA -0.110 4.634 4.740 0.007 0.000 0.186 161 N C 1.426 177.025 175.510 0.147 0.000 1.015 161 N CA 1.865 54.902 53.050 -0.021 0.000 0.862 161 N CB -0.365 38.150 38.487 0.045 0.000 0.986 161 N HN 0.711 nan 8.380 nan 0.000 0.429 162 T N 1.766 116.398 114.554 0.130 0.000 2.737 162 T HA -0.113 4.241 4.350 0.007 0.000 0.269 162 T C 1.583 176.359 174.700 0.126 0.000 1.040 162 T CA 0.970 63.226 62.100 0.261 0.000 1.142 162 T CB -0.198 68.792 68.868 0.203 0.000 0.861 162 T HN 0.292 nan 8.240 nan 0.000 0.456 163 N N 0.762 119.502 118.700 0.067 0.000 2.104 163 N HA -0.054 4.690 4.740 0.007 0.000 0.190 163 N C 1.270 176.708 175.510 -0.119 0.000 1.024 163 N CA 1.197 54.227 53.050 -0.034 0.000 0.853 163 N CB -0.435 38.007 38.487 -0.075 0.000 1.008 163 N HN 0.392 nan 8.380 nan 0.000 0.424 164 F N 0.139 120.083 119.950 -0.009 0.000 2.765 164 F HA 0.153 4.684 4.527 0.006 0.000 0.302 164 F C 1.967 177.789 175.800 0.036 0.000 1.111 164 F CA -0.172 57.841 58.000 0.020 0.000 1.359 164 F CB 0.045 39.092 39.000 0.078 0.000 1.097 164 F HN -0.216 nan 8.300 nan 0.000 0.577 165 V N -0.881 119.135 119.914 0.170 0.000 2.307 165 V HA -0.252 3.872 4.120 0.007 0.000 0.245 165 V C 2.291 178.316 176.094 -0.116 0.000 1.045 165 V CA 1.605 63.962 62.300 0.096 0.000 1.024 165 V CB -0.703 31.235 31.823 0.190 0.000 0.651 165 V HN 0.126 nan 8.190 nan 0.000 0.449 166 V N 0.559 120.410 119.914 -0.105 0.000 2.282 166 V HA -0.330 3.794 4.120 0.007 0.000 0.249 166 V C 2.750 178.683 176.094 -0.269 0.000 1.057 166 V CA 2.228 64.424 62.300 -0.174 0.000 1.032 166 V CB -1.300 30.440 31.823 -0.137 0.000 0.645 166 V HN 0.573 nan 8.190 nan 0.000 0.447 167 A N 0.477 123.097 122.820 -0.334 0.000 1.908 167 A HA -0.143 4.181 4.320 0.007 0.000 0.218 167 A C 2.440 179.847 177.584 -0.293 0.000 1.181 167 A CA 2.144 53.962 52.037 -0.366 0.000 0.627 167 A CB -1.295 17.387 19.000 -0.531 0.000 0.818 167 A HN 0.552 nan 8.150 nan 0.000 0.445 168 G N -1.140 107.468 108.800 -0.321 0.000 2.418 168 G HA2 -0.237 3.727 3.960 0.007 0.000 0.217 168 G HA3 -0.237 3.727 3.960 0.007 0.000 0.217 168 G C 1.654 176.138 174.900 -0.693 0.000 1.158 168 G CA 1.126 45.937 45.100 -0.482 0.000 0.771 168 G HN 0.443 nan 8.290 nan 0.000 0.545 169 M N -0.175 118.957 119.600 -0.781 0.000 2.159 169 M HA 0.054 4.539 4.480 0.007 0.000 0.263 169 M C 2.512 178.645 176.300 -0.279 0.000 1.063 169 M CA 1.095 56.091 55.300 -0.507 0.000 1.110 169 M CB -0.162 32.235 32.600 -0.338 0.000 1.374 169 M HN 0.211 nan 8.290 nan 0.000 0.411 170 L N -0.340 120.725 121.223 -0.265 0.000 2.056 170 L HA -0.234 4.110 4.340 0.007 0.000 0.207 170 L C 2.248 178.983 176.870 -0.225 0.000 1.078 170 L CA 1.172 55.879 54.840 -0.222 0.000 0.749 170 L CB -0.545 41.365 42.059 -0.248 0.000 0.901 170 L HN 0.322 nan 8.230 nan 0.000 0.433 171 I N -0.292 120.134 120.570 -0.239 0.000 2.163 171 I HA -0.300 3.874 4.170 0.007 0.000 0.243 171 I C 2.494 178.499 176.117 -0.187 0.000 1.085 171 I CA 1.490 62.661 61.300 -0.215 0.000 1.347 171 I CB -0.303 37.555 38.000 -0.238 0.000 1.044 171 I HN 0.296 nan 8.210 nan 0.000 0.408 172 E N 0.524 120.621 120.200 -0.171 0.000 2.072 172 E HA -0.264 4.090 4.350 0.007 0.000 0.191 172 E C 2.065 178.608 176.600 -0.095 0.000 0.985 172 E CA 1.013 57.354 56.400 -0.098 0.000 0.801 172 E CB -0.045 29.652 29.700 -0.006 0.000 0.750 172 E HN 0.219 nan 8.360 nan 0.000 0.452 173 K N 1.488 121.829 120.400 -0.098 0.000 2.025 173 K HA -0.100 4.224 4.320 0.007 0.000 0.207 173 K C 1.910 178.454 176.600 -0.094 0.000 1.049 173 K CA 1.160 57.403 56.287 -0.072 0.000 0.933 173 K CB -0.282 32.188 32.500 -0.051 0.000 0.714 173 K HN 0.061 nan 8.250 nan 0.000 0.438 174 L N 0.280 121.426 121.223 -0.128 0.000 2.240 174 L HA -0.031 4.313 4.340 0.007 0.000 0.211 174 L C 2.064 178.838 176.870 -0.160 0.000 1.106 174 L CA 1.493 56.252 54.840 -0.134 0.000 0.793 174 L CB -0.534 41.416 42.059 -0.183 0.000 0.927 174 L HN 0.424 nan 8.230 nan 0.000 0.446 175 T N -4.801 109.631 114.554 -0.203 0.000 3.015 175 T HA 0.200 4.554 4.350 0.007 0.000 0.250 175 T C 1.544 175.943 174.700 -0.501 0.000 1.057 175 T CA 0.519 62.436 62.100 -0.305 0.000 1.066 175 T CB 0.603 69.315 68.868 -0.260 0.000 0.959 175 T HN 0.362 nan 8.240 nan 0.000 0.488 176 G N 1.174 109.788 108.800 -0.310 0.000 2.155 176 G HA2 -0.231 3.733 3.960 0.007 0.000 0.257 176 G HA3 -0.231 3.733 3.960 0.007 0.000 0.257 176 G C -0.082 174.693 174.900 -0.208 0.000 0.983 176 G CA 0.586 45.532 45.100 -0.257 0.000 0.676 176 G HN 0.839 nan 8.290 nan 0.000 0.528 177 H N -0.473 118.563 119.070 -0.057 0.000 2.834 177 H HA 0.656 5.217 4.556 0.008 0.000 0.369 177 H C 0.596 175.880 175.328 -0.074 0.000 1.174 177 H CA -0.506 55.505 56.048 -0.063 0.000 1.165 177 H CB 1.585 31.296 29.762 -0.085 0.000 1.820 177 H HN 0.363 nan 8.280 nan 0.000 0.558 178 S N 0.146 115.896 115.700 0.084 0.000 2.593 178 S HA 0.014 4.488 4.470 0.007 0.000 0.269 178 S C 1.604 176.123 174.600 -0.134 0.000 1.334 178 S CA -0.211 57.993 58.200 0.006 0.000 1.015 178 S CB 0.999 64.215 63.200 0.027 0.000 0.912 178 S HN 0.600 nan 8.310 nan 0.000 0.541 179 V N -0.395 119.378 119.914 -0.235 0.000 2.490 179 V HA -0.044 4.080 4.120 0.007 0.000 0.250 179 V C 2.591 178.193 176.094 -0.819 0.000 1.061 179 V CA 1.752 63.655 62.300 -0.662 0.000 1.064 179 V CB -2.059 29.274 31.823 -0.816 0.000 0.670 179 V HN 1.025 nan 8.190 nan 0.000 0.461 180 A N 0.785 123.371 122.820 -0.391 0.000 1.883 180 A HA -0.184 4.140 4.320 0.007 0.000 0.217 180 A C 2.377 179.866 177.584 -0.159 0.000 1.186 180 A CA 2.769 54.730 52.037 -0.127 0.000 0.624 180 A CB -1.416 17.705 19.000 0.200 0.000 0.822 180 A HN 0.560 nan 8.150 nan 0.000 0.444 181 T N -0.097 114.369 114.554 -0.146 0.000 2.746 181 T HA -0.115 4.239 4.350 0.007 0.000 0.267 181 T C 1.849 176.428 174.700 -0.202 0.000 1.039 181 T CA 1.517 63.525 62.100 -0.154 0.000 1.142 181 T CB -0.222 68.548 68.868 -0.164 0.000 0.866 181 T HN 0.483 nan 8.240 nan 0.000 0.444 182 E N 0.429 120.479 120.200 -0.251 0.000 2.072 182 E HA -0.075 4.279 4.350 0.007 0.000 0.191 182 E C 2.101 178.539 176.600 -0.271 0.000 0.985 182 E CA 1.059 57.319 56.400 -0.233 0.000 0.801 182 E CB -0.412 29.130 29.700 -0.263 0.000 0.750 182 E HN 0.564 nan 8.360 nan 0.000 0.452 183 Y N 1.343 121.390 120.300 -0.422 0.000 2.128 183 Y HA -0.212 4.342 4.550 0.006 0.000 0.284 183 Y C 2.670 177.979 175.900 -0.985 0.000 1.154 183 Y CA 1.312 58.952 58.100 -0.768 0.000 1.149 183 Y CB -0.985 36.807 38.460 -1.114 0.000 0.976 183 Y HN 0.098 nan 8.280 nan 0.000 0.505 184 Q N 0.593 120.058 119.800 -0.559 0.000 2.050 184 Q HA -0.167 4.177 4.340 0.007 0.000 0.202 184 Q C 1.639 177.554 176.000 -0.141 0.000 0.980 184 Q CA 2.229 57.854 55.803 -0.298 0.000 0.840 184 Q CB -0.463 28.233 28.738 -0.070 0.000 0.898 184 Q HN 0.608 nan 8.270 nan 0.000 0.424 185 N N -1.168 117.454 118.700 -0.130 0.000 2.300 185 N HA -0.027 4.717 4.740 0.007 0.000 0.179 185 N C 1.504 176.987 175.510 -0.044 0.000 1.016 185 N CA 0.710 53.718 53.050 -0.070 0.000 0.876 185 N CB 0.069 38.510 38.487 -0.077 0.000 0.979 185 N HN 0.118 nan 8.380 nan 0.000 0.432 186 R N -0.311 120.154 120.500 -0.058 0.000 2.265 186 R HA 0.264 4.608 4.340 0.007 0.000 0.194 186 R C 1.145 177.463 176.300 0.031 0.000 0.931 186 R CA 0.524 56.617 56.100 -0.011 0.000 1.032 186 R CB 0.511 30.805 30.300 -0.010 0.000 0.980 186 R HN 0.253 nan 8.270 nan 0.000 0.497 187 I N -2.103 118.484 120.570 0.028 0.000 3.685 187 I HA 0.037 4.212 4.170 0.007 0.000 0.258 187 I C 0.954 177.228 176.117 0.263 0.000 1.135 187 I CA 0.006 61.404 61.300 0.162 0.000 1.436 187 I CB -0.086 38.067 38.000 0.255 0.000 1.670 187 I HN -0.139 nan 8.210 nan 0.000 0.424 188 F N 1.934 121.916 119.950 0.053 0.000 2.102 188 F HA -0.120 4.411 4.527 0.005 0.000 0.298 188 F C 2.727 178.514 175.800 -0.023 0.000 1.105 188 F CA 1.476 59.465 58.000 -0.017 0.000 1.239 188 F CB -1.828 37.116 39.000 -0.094 0.000 0.991 188 F HN 0.003 nan 8.300 nan 0.000 0.474 189 T N 1.279 115.937 114.554 0.173 0.000 2.701 189 T HA -0.069 4.285 4.350 0.007 0.000 0.263 189 T C -0.331 174.411 174.700 0.071 0.000 1.040 189 T CA 1.523 63.675 62.100 0.087 0.000 1.147 189 T CB -1.289 67.610 68.868 0.050 0.000 0.865 189 T HN 0.083 nan 8.240 nan 0.000 0.426 190 P HA 0.036 nan 4.420 nan 0.000 0.218 190 P C 1.119 178.456 177.300 0.062 0.000 1.148 190 P CA 0.968 64.101 63.100 0.054 0.000 0.822 190 P CB -0.182 31.547 31.700 0.048 0.000 0.784 191 L N -1.771 119.507 121.223 0.092 0.000 2.592 191 L HA 0.174 4.518 4.340 0.007 0.000 0.227 191 L C 0.628 177.537 176.870 0.065 0.000 1.127 191 L CA 0.033 54.925 54.840 0.087 0.000 0.884 191 L CB -0.929 41.209 42.059 0.132 0.000 1.065 191 L HN 0.109 nan 8.230 nan 0.000 0.457 192 N N 1.519 120.252 118.700 0.054 0.000 2.725 192 N HA -0.192 4.553 4.740 0.007 0.000 0.251 192 N C -0.222 175.284 175.510 -0.007 0.000 1.031 192 N CA -0.145 52.919 53.050 0.023 0.000 0.720 192 N CB -0.600 37.899 38.487 0.020 0.000 0.930 192 N HN 0.337 nan 8.380 nan 0.000 0.543 193 L N 2.153 123.361 121.223 -0.025 0.000 2.384 193 L HA 0.090 4.435 4.340 0.007 0.000 0.258 193 L C 2.026 178.739 176.870 -0.260 0.000 1.266 193 L CA 0.061 54.825 54.840 -0.127 0.000 1.162 193 L CB -0.046 41.919 42.059 -0.156 0.000 1.375 193 L HN 0.299 nan 8.230 nan 0.000 0.420 194 T N -4.073 110.374 114.554 -0.177 0.000 3.072 194 T HA -0.086 4.268 4.350 0.007 0.000 0.266 194 T C 0.908 175.451 174.700 -0.261 0.000 1.127 194 T CA 0.598 62.585 62.100 -0.188 0.000 1.107 194 T CB -0.016 68.814 68.868 -0.064 0.000 0.910 194 T HN 0.360 nan 8.240 nan 0.000 0.513 195 D N 1.080 121.316 120.400 -0.273 0.000 2.363 195 D HA 0.160 4.804 4.640 0.007 0.000 0.214 195 D C -0.133 175.916 176.300 -0.417 0.000 1.093 195 D CA 0.175 54.072 54.000 -0.172 0.000 0.837 195 D CB 0.643 41.404 40.800 -0.065 0.000 0.948 195 D HN 0.372 nan 8.370 nan 0.000 0.507 196 T N 0.614 114.620 114.554 -0.912 0.000 2.797 196 T HA 0.550 4.904 4.350 0.007 0.000 0.279 196 T C -0.431 173.386 174.700 -1.472 0.000 0.991 196 T CA -0.361 61.100 62.100 -1.066 0.000 0.979 196 T CB 1.044 69.207 68.868 -1.175 0.000 0.943 196 T HN -0.202 nan 8.240 nan 0.000 0.444 197 F N 1.270 120.842 119.950 -0.630 0.000 2.613 197 F HA 0.523 5.053 4.527 0.004 0.000 0.310 197 F C -0.974 174.804 175.800 -0.038 0.000 1.085 197 F CA -1.285 56.568 58.000 -0.245 0.000 0.945 197 F CB 1.789 40.691 39.000 -0.163 0.000 1.298 197 F HN 0.514 nan 8.300 nan 0.000 0.455 198 Y N 1.972 122.442 120.300 0.283 0.000 2.402 198 Y HA 0.495 5.048 4.550 0.006 0.000 0.325 198 Y C -0.184 175.834 175.900 0.196 0.000 1.009 198 Y CA -0.851 57.383 58.100 0.223 0.000 1.278 198 Y CB 1.482 40.151 38.460 0.347 0.000 1.105 198 Y HN 0.430 nan 8.280 nan 0.000 0.476 199 V N 1.424 121.294 119.914 -0.072 0.000 3.477 199 V HA 0.237 4.361 4.120 0.007 0.000 0.297 199 V C 0.430 176.460 176.094 -0.107 0.000 1.433 199 V CA 0.083 62.362 62.300 -0.035 0.000 1.052 199 V CB -1.072 30.703 31.823 -0.080 0.000 0.895 199 V HN 0.841 nan 8.190 nan 0.000 0.438 200 H N 4.057 122.911 119.070 -0.361 0.000 3.152 200 H HA 0.155 4.715 4.556 0.007 0.000 0.319 200 H C -1.381 173.887 175.328 -0.100 0.000 0.994 200 H CA 0.246 56.128 56.048 -0.276 0.000 1.370 200 H CB 1.157 30.677 29.762 -0.403 0.000 1.322 200 H HN 0.307 nan 8.280 nan 0.000 0.590 201 P HA 0.079 nan 4.420 nan 0.000 0.254 201 P C -0.480 176.645 177.300 -0.292 0.000 1.494 201 P CA -0.235 62.437 63.100 -0.714 0.000 0.961 201 P CB 0.171 31.457 31.700 -0.690 0.000 1.493 202 D N 1.313 121.589 120.400 -0.206 0.000 2.443 202 D HA -0.008 4.636 4.640 0.007 0.000 0.239 202 D C 1.296 177.520 176.300 -0.127 0.000 1.136 202 D CA 0.652 54.566 54.000 -0.143 0.000 0.879 202 D CB 1.143 41.870 40.800 -0.123 0.000 1.195 202 D HN 0.043 nan 8.370 nan 0.000 0.443 203 T N -0.603 113.892 114.554 -0.099 0.000 3.044 203 T HA 0.146 4.500 4.350 0.007 0.000 0.250 203 T C 0.870 175.514 174.700 -0.093 0.000 1.081 203 T CA -0.360 61.697 62.100 -0.071 0.000 1.040 203 T CB 0.005 68.850 68.868 -0.039 0.000 0.962 203 T HN 0.097 nan 8.240 nan 0.000 0.506 204 V N 2.560 122.401 119.914 -0.121 0.000 2.583 204 V HA 0.353 4.477 4.120 0.007 0.000 0.287 204 V C 0.296 176.239 176.094 -0.251 0.000 1.051 204 V CA -0.826 61.380 62.300 -0.156 0.000 1.010 204 V CB 0.997 32.746 31.823 -0.124 0.000 0.988 204 V HN 0.448 nan 8.190 nan 0.000 0.478 205 I N 7.093 127.434 120.570 -0.382 0.000 2.304 205 I HA 0.296 4.470 4.170 0.007 0.000 0.291 205 I C -2.152 173.720 176.117 -0.409 0.000 1.018 205 I CA -1.851 59.152 61.300 -0.494 0.000 1.260 205 I CB 1.407 38.957 38.000 -0.750 0.000 1.390 205 I HN 0.442 nan 8.210 nan 0.000 0.475 206 P HA 0.185 nan 4.420 nan 0.000 0.268 206 P C 0.406 177.574 177.300 -0.220 0.000 1.204 206 P CA 0.537 63.382 63.100 -0.425 0.000 0.768 206 P CB 0.636 31.797 31.700 -0.899 0.000 0.842 207 G N 2.407 111.169 108.800 -0.063 0.000 2.741 207 G HA2 -0.169 3.795 3.960 0.007 0.000 0.222 207 G HA3 -0.169 3.795 3.960 0.007 0.000 0.222 207 G C -0.562 174.426 174.900 0.148 0.000 1.364 207 G CA -0.658 44.462 45.100 0.033 0.000 0.866 207 G HN 0.589 nan 8.290 nan 0.000 0.555 208 T N 2.569 117.178 114.554 0.092 0.000 2.853 208 T HA 0.515 4.869 4.350 0.007 0.000 0.298 208 T C 0.400 175.172 174.700 0.120 0.000 0.978 208 T CA 1.088 63.216 62.100 0.047 0.000 1.152 208 T CB 0.113 68.997 68.868 0.027 0.000 0.914 208 T HN 0.999 nan 8.240 nan 0.000 0.539 209 H N -0.310 118.797 119.070 0.062 0.000 2.980 209 H HA 0.686 5.246 4.556 0.006 0.000 0.367 209 H C -0.846 174.565 175.328 0.138 0.000 1.206 209 H CA -1.364 54.744 56.048 0.100 0.000 1.126 209 H CB 1.145 30.948 29.762 0.069 0.000 1.838 209 H HN 0.628 nan 8.280 nan 0.000 0.552 210 A N 2.258 125.276 122.820 0.330 0.000 2.409 210 A HA 0.175 4.499 4.320 0.007 0.000 0.262 210 A C 0.021 177.835 177.584 0.382 0.000 1.113 210 A CA -0.484 51.730 52.037 0.296 0.000 0.790 210 A CB -0.415 18.784 19.000 0.332 0.000 1.046 210 A HN 0.671 nan 8.150 nan 0.000 0.496 211 N N 0.613 119.423 118.700 0.183 0.000 2.482 211 N HA 0.465 5.209 4.740 0.007 0.000 0.260 211 N C 0.361 175.625 175.510 -0.410 0.000 1.236 211 N CA 0.813 53.854 53.050 -0.014 0.000 0.938 211 N CB 0.942 39.335 38.487 -0.157 0.000 1.128 211 N HN 0.792 nan 8.380 nan 0.000 0.448 212 G N 0.142 108.492 108.800 -0.751 0.000 2.371 212 G HA2 0.516 4.480 3.960 0.007 0.000 0.326 212 G HA3 0.516 4.480 3.960 0.007 0.000 0.326 212 G C -1.461 172.788 174.900 -1.084 0.000 1.127 212 G CA -0.235 44.153 45.100 -1.187 0.000 0.885 212 G HN 0.416 nan 8.290 nan 0.000 0.477 213 Y N 1.201 121.252 120.300 -0.416 0.000 2.332 213 Y HA 0.334 4.888 4.550 0.007 0.000 0.326 213 Y C -0.093 175.623 175.900 -0.307 0.000 0.978 213 Y CA -0.912 57.019 58.100 -0.282 0.000 1.205 213 Y CB 2.087 40.430 38.460 -0.194 0.000 1.131 213 Y HN 0.465 nan 8.280 nan 0.000 0.462 214 L N 3.885 124.977 121.223 -0.219 0.000 2.319 214 L HA 0.432 4.777 4.340 0.007 0.000 0.280 214 L C 0.146 176.934 176.870 -0.137 0.000 1.099 214 L CA 0.285 54.966 54.840 -0.264 0.000 0.828 214 L CB 0.640 42.453 42.059 -0.409 0.000 1.150 214 L HN 0.584 nan 8.230 nan 0.000 0.442 215 T N 7.881 122.360 114.554 -0.125 0.000 2.814 215 T HA 0.307 4.661 4.350 0.007 0.000 0.297 215 T C -2.355 172.312 174.700 -0.054 0.000 0.956 215 T CA -0.727 61.332 62.100 -0.068 0.000 1.123 215 T CB 0.527 69.365 68.868 -0.049 0.000 0.902 215 T HN 0.529 nan 8.240 nan 0.000 0.528 216 P HA 0.241 nan 4.420 nan 0.000 0.274 216 P C 0.172 177.469 177.300 -0.005 0.000 1.246 216 P CA -0.427 62.666 63.100 -0.012 0.000 0.795 216 P CB 0.932 32.633 31.700 0.002 0.000 1.006 217 D N -0.381 120.022 120.400 0.005 0.000 2.264 217 D HA -0.073 4.571 4.640 0.007 0.000 0.208 217 D C 0.005 176.311 176.300 0.010 0.000 0.966 217 D CA 1.344 55.350 54.000 0.010 0.000 0.864 217 D CB -0.059 40.753 40.800 0.019 0.000 0.933 217 D HN 0.454 nan 8.370 nan 0.000 0.499 218 E N 0.569 120.774 120.200 0.009 0.000 2.223 218 E HA 0.408 4.762 4.350 0.007 0.000 0.282 218 E C -0.197 176.405 176.600 0.003 0.000 1.046 218 E CA -0.258 56.146 56.400 0.008 0.000 0.857 218 E CB 0.920 30.625 29.700 0.009 0.000 1.055 218 E HN 0.045 nan 8.360 nan 0.000 0.409 219 A N 2.923 125.744 122.820 0.002 0.000 2.546 219 A HA 0.403 4.727 4.320 0.007 0.000 0.243 219 A C 1.495 179.076 177.584 -0.004 0.000 1.063 219 A CA 0.577 52.613 52.037 -0.001 0.000 0.757 219 A CB -0.499 18.500 19.000 -0.001 0.000 0.991 219 A HN 0.968 nan 8.150 nan 0.000 0.503 220 G N 1.687 110.481 108.800 -0.009 0.000 2.184 220 G HA2 -0.028 3.936 3.960 0.007 0.000 0.264 220 G HA3 -0.028 3.936 3.960 0.007 0.000 0.264 220 G C 0.933 175.826 174.900 -0.012 0.000 0.975 220 G CA 0.688 45.781 45.100 -0.012 0.000 0.642 220 G HN 1.996 nan 8.290 nan 0.000 0.536 221 G N 0.110 108.905 108.800 -0.008 0.000 2.594 221 G HA2 0.645 4.609 3.960 0.007 0.000 0.243 221 G HA3 0.645 4.609 3.960 0.007 0.000 0.243 221 G C 0.683 175.578 174.900 -0.009 0.000 1.229 221 G CA 0.581 45.678 45.100 -0.005 0.000 0.843 221 G HN 1.602 nan 8.290 nan 0.000 0.578 222 A N 0.904 123.721 122.820 -0.005 0.000 2.498 222 A HA 0.403 4.727 4.320 0.007 0.000 0.239 222 A C 0.713 178.296 177.584 -0.001 0.000 1.068 222 A CA -0.198 51.835 52.037 -0.007 0.000 0.766 222 A CB 0.043 19.043 19.000 0.001 0.000 1.003 222 A HN 0.648 nan 8.150 nan 0.000 0.497 223 L N 2.144 123.362 121.223 -0.009 0.000 2.439 223 L HA 0.265 4.609 4.340 0.007 0.000 0.269 223 L C -0.174 176.735 176.870 0.064 0.000 1.179 223 L CA -0.419 54.431 54.840 0.016 0.000 0.828 223 L CB 0.768 42.825 42.059 -0.003 0.000 1.106 223 L HN 0.418 nan 8.230 nan 0.000 0.467 224 V N 1.399 121.347 119.914 0.058 0.000 2.398 224 V HA 0.122 4.246 4.120 0.007 0.000 0.286 224 V C 0.015 176.131 176.094 0.037 0.000 1.026 224 V CA -0.693 61.642 62.300 0.059 0.000 0.868 224 V CB 1.632 33.474 31.823 0.032 0.000 0.982 224 V HN 0.640 nan 8.190 nan 0.000 0.443 225 D N 3.489 123.928 120.400 0.066 0.000 2.363 225 D HA 0.043 4.688 4.640 0.007 0.000 0.263 225 D C 0.920 177.161 176.300 -0.099 0.000 1.258 225 D CA 0.288 54.229 54.000 -0.099 0.000 0.907 225 D CB 1.301 42.098 40.800 -0.005 0.000 1.107 225 D HN 0.680 nan 8.370 nan 0.000 0.495 226 S N 1.228 116.752 115.700 -0.293 0.000 2.593 226 S HA 0.028 4.503 4.470 0.007 0.000 0.236 226 S C 1.486 176.070 174.600 -0.025 0.000 0.991 226 S CA -0.426 57.605 58.200 -0.282 0.000 0.963 226 S CB 0.399 63.034 63.200 -0.942 0.000 0.865 226 S HN 0.357 nan 8.310 nan 0.000 0.488 227 T N 2.784 117.307 114.554 -0.052 0.000 2.635 227 T HA -0.101 4.254 4.350 0.007 0.000 0.267 227 T C 0.463 175.246 174.700 0.138 0.000 1.040 227 T CA 1.409 63.558 62.100 0.082 0.000 1.156 227 T CB -0.283 68.618 68.868 0.054 0.000 0.863 227 T HN 0.587 nan 8.240 nan 0.000 0.430 228 E N 2.211 122.488 120.200 0.129 0.000 2.055 228 E HA 0.375 4.730 4.350 0.007 0.000 0.274 228 E C -0.210 176.476 176.600 0.143 0.000 0.949 228 E CA -0.423 56.030 56.400 0.089 0.000 0.775 228 E CB 0.775 30.504 29.700 0.049 0.000 1.097 228 E HN 0.558 nan 8.360 nan 0.000 0.404 229 Q N 0.119 120.001 119.800 0.137 0.000 2.534 229 Q HA 0.308 4.652 4.340 0.007 0.000 0.290 229 Q C 0.353 176.410 176.000 0.096 0.000 0.991 229 Q CA -0.805 55.094 55.803 0.160 0.000 0.783 229 Q CB 0.932 29.881 28.738 0.353 0.000 1.470 229 Q HN 0.307 nan 8.270 nan 0.000 0.406 230 T N -2.680 111.932 114.554 0.097 0.000 2.985 230 T HA -0.006 4.348 4.350 0.007 0.000 0.266 230 T C 1.123 175.879 174.700 0.092 0.000 1.076 230 T CA 0.901 63.034 62.100 0.054 0.000 1.135 230 T CB -0.478 68.417 68.868 0.045 0.000 0.890 230 T HN 1.005 nan 8.240 nan 0.000 0.480 231 V N 1.081 121.059 119.914 0.107 0.000 4.112 231 V HA -0.265 3.859 4.120 0.007 0.000 0.233 231 V C 1.795 177.762 176.094 -0.211 0.000 0.458 231 V CA 0.818 63.012 62.300 -0.176 0.000 0.909 231 V CB -3.312 28.370 31.823 -0.235 0.000 0.963 231 V HN 0.649 nan 8.190 nan 0.000 1.260 232 S N 0.505 116.306 115.700 0.169 0.000 2.481 232 S HA -0.088 4.386 4.470 0.007 0.000 0.231 232 S C 1.471 176.269 174.600 0.330 0.000 0.996 232 S CA 1.187 59.590 58.200 0.338 0.000 0.942 232 S CB -0.173 63.352 63.200 0.542 0.000 0.768 232 S HN 1.001 nan 8.310 nan 0.000 0.520 233 W N 0.573 122.118 121.300 0.409 0.000 2.611 233 W HA 0.270 4.935 4.660 0.008 0.000 0.251 233 W C 1.265 177.957 176.519 0.288 0.000 1.265 233 W CA 0.662 58.140 57.345 0.223 0.000 1.295 233 W CB -0.755 28.896 29.460 0.319 0.000 1.129 233 W HN 0.389 nan 8.180 nan 0.000 0.630 234 A N -0.022 122.576 122.820 -0.369 0.000 1.964 234 A HA 0.092 4.416 4.320 0.007 0.000 0.198 234 A C 1.442 178.998 177.584 -0.047 0.000 1.599 234 A CA 0.887 52.762 52.037 -0.270 0.000 0.968 234 A CB -0.142 18.378 19.000 -0.799 0.000 1.029 234 A HN 0.184 nan 8.150 nan 0.000 0.508 235 Q N -0.718 119.003 119.800 -0.132 0.000 2.015 235 Q HA -0.325 4.019 4.340 0.007 0.000 0.393 235 Q C 1.479 177.663 176.000 0.306 0.000 0.701 235 Q CA 2.110 57.935 55.803 0.037 0.000 0.921 235 Q CB -1.501 27.221 28.738 -0.028 0.000 2.909 235 Q HN 0.891 nan 8.270 nan 0.000 0.814 236 S N 0.051 115.971 115.700 0.366 0.000 2.547 236 S HA 0.154 4.628 4.470 0.007 0.000 0.235 236 S C 1.428 176.222 174.600 0.324 0.000 0.980 236 S CA 0.905 59.310 58.200 0.342 0.000 0.941 236 S CB 0.123 63.458 63.200 0.224 0.000 0.763 236 S HN 0.623 nan 8.310 nan 0.000 0.532 237 A N 0.678 123.661 122.820 0.271 0.000 2.195 237 A HA 0.647 4.971 4.320 0.007 0.000 0.210 237 A C 1.674 179.329 177.584 0.120 0.000 1.165 237 A CA 0.459 52.640 52.037 0.240 0.000 0.806 237 A CB -0.151 19.023 19.000 0.290 0.000 0.847 237 A HN 0.788 nan 8.150 nan 0.000 0.482 238 G N -2.472 106.359 108.800 0.052 0.000 4.163 238 G HA2 0.356 4.320 3.960 0.007 0.000 0.210 238 G HA3 0.356 4.320 3.960 0.007 0.000 0.210 238 G C 0.637 175.477 174.900 -0.100 0.000 1.036 238 G CA 0.725 45.800 45.100 -0.042 0.000 0.844 238 G HN 0.714 nan 8.290 nan 0.000 0.428 239 A N 0.369 123.163 122.820 -0.043 0.000 2.345 239 A HA 0.651 4.975 4.320 0.007 0.000 0.225 239 A C 0.826 178.309 177.584 -0.168 0.000 1.243 239 A CA 0.003 51.941 52.037 -0.166 0.000 0.875 239 A CB 0.207 19.014 19.000 -0.323 0.000 0.929 239 A HN 0.291 nan 8.150 nan 0.000 0.502 240 V N 0.988 120.848 119.914 -0.090 0.000 2.740 240 V HA 0.117 4.242 4.120 0.007 0.000 0.303 240 V C 0.160 176.080 176.094 -0.289 0.000 1.054 240 V CA 0.484 62.661 62.300 -0.205 0.000 1.106 240 V CB 1.039 32.565 31.823 -0.495 0.000 0.957 240 V HN 0.408 nan 8.190 nan 0.000 0.486 241 I N 3.751 124.143 120.570 -0.296 0.000 2.412 241 I HA 0.563 4.737 4.170 0.007 0.000 0.296 241 I C 0.270 176.136 176.117 -0.418 0.000 0.987 241 I CA 0.532 61.637 61.300 -0.325 0.000 1.180 241 I CB 1.791 39.682 38.000 -0.182 0.000 1.340 241 I HN 0.732 nan 8.210 nan 0.000 0.455 242 S N 3.047 118.396 115.700 -0.584 0.000 2.929 242 S HA 0.738 5.212 4.470 0.007 0.000 0.311 242 S C -1.168 173.040 174.600 -0.654 0.000 1.213 242 S CA -0.320 57.546 58.200 -0.556 0.000 0.908 242 S CB 1.510 64.410 63.200 -0.500 0.000 1.287 242 S HN 0.727 nan 8.310 nan 0.000 0.594 243 S N -0.361 115.113 115.700 -0.376 0.000 2.661 243 S HA 0.485 4.960 4.470 0.007 0.000 0.285 243 S C 1.004 175.700 174.600 0.160 0.000 1.138 243 S CA 0.263 58.419 58.200 -0.073 0.000 0.855 243 S CB 0.647 63.868 63.200 0.035 0.000 1.136 243 S HN 1.086 nan 8.310 nan 0.000 0.484 244 T N -1.449 113.336 114.554 0.385 0.000 2.788 244 T HA -0.206 4.148 4.350 0.007 0.000 0.268 244 T C 1.685 176.518 174.700 0.221 0.000 1.044 244 T CA 1.648 63.951 62.100 0.338 0.000 1.139 244 T CB -0.760 68.278 68.868 0.282 0.000 0.867 244 T HN 0.710 nan 8.240 nan 0.000 0.454 245 Q N 0.869 120.766 119.800 0.161 0.000 2.084 245 Q HA -0.172 4.172 4.340 0.007 0.000 0.202 245 Q C 1.737 177.807 176.000 0.116 0.000 0.978 245 Q CA 1.917 57.795 55.803 0.124 0.000 0.844 245 Q CB -0.201 28.591 28.738 0.090 0.000 0.898 245 Q HN 0.484 nan 8.270 nan 0.000 0.426 246 D N 0.173 120.621 120.400 0.081 0.000 2.149 246 D HA -0.081 4.563 4.640 0.007 0.000 0.201 246 D C 1.869 178.255 176.300 0.144 0.000 0.972 246 D CA 0.781 54.817 54.000 0.059 0.000 0.835 246 D CB -0.020 40.746 40.800 -0.057 0.000 0.966 246 D HN 0.294 nan 8.370 nan 0.000 0.476 247 L N 0.606 121.946 121.223 0.194 0.000 2.141 247 L HA -0.125 4.219 4.340 0.007 0.000 0.209 247 L C 1.784 178.899 176.870 0.407 0.000 1.094 247 L CA 0.821 55.864 54.840 0.340 0.000 0.763 247 L CB -0.242 42.071 42.059 0.422 0.000 0.908 247 L HN -0.078 nan 8.230 nan 0.000 0.437 248 D N -0.271 120.314 120.400 0.308 0.000 2.097 248 D HA -0.155 4.489 4.640 0.007 0.000 0.195 248 D C 2.178 178.606 176.300 0.213 0.000 0.989 248 D CA 1.660 55.821 54.000 0.267 0.000 0.827 248 D CB -0.228 40.691 40.800 0.198 0.000 0.966 248 D HN 0.194 nan 8.370 nan 0.000 0.456 249 T N 0.499 115.155 114.554 0.171 0.000 2.746 249 T HA -0.156 4.198 4.350 0.007 0.000 0.267 249 T C 1.702 176.469 174.700 0.111 0.000 1.039 249 T CA 0.806 62.981 62.100 0.124 0.000 1.142 249 T CB -0.454 68.477 68.868 0.106 0.000 0.866 249 T HN 0.127 nan 8.240 nan 0.000 0.444 250 F N 1.218 121.139 119.950 -0.050 0.000 2.075 250 F HA -0.022 4.509 4.527 0.007 0.000 0.297 250 F C 1.693 177.312 175.800 -0.301 0.000 1.113 250 F CA 1.109 58.966 58.000 -0.239 0.000 1.218 250 F CB -0.559 38.181 39.000 -0.432 0.000 0.984 250 F HN 0.088 nan 8.300 nan 0.000 0.472 251 F N -0.127 119.733 119.950 -0.149 0.000 2.325 251 F HA -0.062 4.470 4.527 0.008 0.000 0.299 251 F C 2.937 178.643 175.800 -0.155 0.000 1.090 251 F CA 1.298 59.141 58.000 -0.262 0.000 1.392 251 F CB -1.220 37.759 39.000 -0.034 0.000 1.053 251 F HN 0.090 nan 8.300 nan 0.000 0.521 252 S N 0.061 115.817 115.700 0.094 0.000 2.368 252 S HA -0.175 4.300 4.470 0.007 0.000 0.225 252 S C 2.363 176.946 174.600 -0.028 0.000 1.030 252 S CA 1.190 59.426 58.200 0.059 0.000 0.999 252 S CB -0.479 62.772 63.200 0.085 0.000 0.844 252 S HN 0.282 nan 8.310 nan 0.000 0.459 253 A N 1.384 124.148 122.820 -0.093 0.000 1.902 253 A HA 0.027 4.351 4.320 0.007 0.000 0.217 253 A C 2.160 179.630 177.584 -0.188 0.000 1.181 253 A CA 1.628 53.593 52.037 -0.120 0.000 0.623 253 A CB -0.924 18.010 19.000 -0.110 0.000 0.818 253 A HN 0.576 nan 8.150 nan 0.000 0.443 254 L N -1.373 119.643 121.223 -0.345 0.000 1.989 254 L HA -0.133 4.211 4.340 0.007 0.000 0.211 254 L C 2.328 179.101 176.870 -0.163 0.000 1.071 254 L CA 2.463 57.102 54.840 -0.335 0.000 0.749 254 L CB -0.500 41.236 42.059 -0.538 0.000 0.890 254 L HN 0.317 nan 8.230 nan 0.000 0.431 255 M N -0.595 118.948 119.600 -0.096 0.000 2.319 255 M HA -0.051 4.433 4.480 0.007 0.000 0.265 255 M C 2.229 178.494 176.300 -0.059 0.000 1.068 255 M CA 1.524 56.787 55.300 -0.061 0.000 1.118 255 M CB -0.762 31.837 32.600 -0.002 0.000 1.395 255 M HN 0.566 nan 8.290 nan 0.000 0.435 256 S N -1.319 114.354 115.700 -0.046 0.000 2.603 256 S HA 0.345 4.819 4.470 0.007 0.000 0.220 256 S C 1.418 175.991 174.600 -0.045 0.000 0.967 256 S CA 0.303 58.483 58.200 -0.034 0.000 0.920 256 S CB -0.593 62.598 63.200 -0.014 0.000 0.773 256 S HN 0.665 nan 8.310 nan 0.000 0.529 257 G N 0.954 109.716 108.800 -0.065 0.000 2.130 257 G HA2 -0.221 3.743 3.960 0.007 0.000 0.216 257 G HA3 -0.221 3.743 3.960 0.007 0.000 0.216 257 G C 0.385 175.251 174.900 -0.056 0.000 0.999 257 G CA 0.227 45.290 45.100 -0.062 0.000 0.686 257 G HN 0.556 nan 8.290 nan 0.000 0.515 258 Q N -0.966 118.796 119.800 -0.064 0.000 2.392 258 Q HA 0.402 4.746 4.340 0.007 0.000 0.203 258 Q C 2.156 178.126 176.000 -0.051 0.000 0.917 258 Q CA 0.366 56.140 55.803 -0.049 0.000 0.939 258 Q CB 0.340 29.053 28.738 -0.042 0.000 1.063 258 Q HN 0.625 nan 8.270 nan 0.000 0.516 259 L N 0.246 121.426 121.223 -0.072 0.000 2.766 259 L HA 0.373 4.717 4.340 0.007 0.000 0.242 259 L C 0.243 177.085 176.870 -0.045 0.000 1.136 259 L CA -0.076 54.729 54.840 -0.059 0.000 0.933 259 L CB 0.432 42.428 42.059 -0.106 0.000 1.241 259 L HN 0.219 nan 8.230 nan 0.000 0.522 260 M N -2.947 116.623 119.600 -0.048 0.000 3.069 260 M HA 0.353 4.837 4.480 0.007 0.000 0.274 260 M C -0.678 175.597 176.300 -0.042 0.000 1.146 260 M CA -0.745 54.530 55.300 -0.042 0.000 0.807 260 M CB 1.513 34.086 32.600 -0.044 0.000 1.621 260 M HN -0.107 nan 8.290 nan 0.000 0.521 261 S N 0.984 116.660 115.700 -0.039 0.000 2.576 261 S HA 0.510 4.984 4.470 0.007 0.000 0.272 261 S C 1.124 175.696 174.600 -0.046 0.000 1.352 261 S CA 0.046 58.223 58.200 -0.038 0.000 1.021 261 S CB 1.134 64.314 63.200 -0.034 0.000 0.887 261 S HN 1.142 nan 8.310 nan 0.000 0.542 262 A N 2.571 125.365 122.820 -0.043 0.000 1.940 262 A HA 0.065 4.389 4.320 0.007 0.000 0.219 262 A C 2.453 180.005 177.584 -0.054 0.000 1.176 262 A CA 2.026 54.033 52.037 -0.049 0.000 0.631 262 A CB -1.734 17.242 19.000 -0.041 0.000 0.814 262 A HN 1.430 nan 8.150 nan 0.000 0.446 263 A N -1.383 121.409 122.820 -0.046 0.000 1.883 263 A HA -0.202 4.122 4.320 0.007 0.000 0.217 263 A C 2.117 179.667 177.584 -0.057 0.000 1.186 263 A CA 2.054 54.062 52.037 -0.048 0.000 0.624 263 A CB -0.467 18.510 19.000 -0.038 0.000 0.822 263 A HN 0.470 nan 8.150 nan 0.000 0.444 264 Q N -1.192 118.575 119.800 -0.055 0.000 2.172 264 Q HA 0.019 4.363 4.340 0.007 0.000 0.200 264 Q C 1.936 177.891 176.000 -0.075 0.000 0.964 264 Q CA 0.941 56.709 55.803 -0.059 0.000 0.855 264 Q CB -0.461 28.249 28.738 -0.048 0.000 0.918 264 Q HN 0.573 nan 8.270 nan 0.000 0.444 265 L N 0.065 121.240 121.223 -0.080 0.000 2.083 265 L HA -0.093 4.251 4.340 0.007 0.000 0.209 265 L C 1.871 178.661 176.870 -0.132 0.000 1.083 265 L CA 1.993 56.772 54.840 -0.101 0.000 0.752 265 L CB -0.836 41.165 42.059 -0.097 0.000 0.899 265 L HN 0.175 nan 8.230 nan 0.000 0.433 266 A N -1.312 121.437 122.820 -0.119 0.000 1.933 266 A HA -0.205 4.119 4.320 0.007 0.000 0.218 266 A C 2.131 179.611 177.584 -0.172 0.000 1.175 266 A CA 1.487 53.441 52.037 -0.139 0.000 0.628 266 A CB -0.480 18.461 19.000 -0.098 0.000 0.814 266 A HN 0.568 nan 8.150 nan 0.000 0.444 267 Q N -0.938 118.782 119.800 -0.134 0.000 2.084 267 Q HA -0.159 4.185 4.340 0.007 0.000 0.202 267 Q C 2.079 177.969 176.000 -0.183 0.000 0.978 267 Q CA 1.596 57.320 55.803 -0.132 0.000 0.844 267 Q CB -0.524 28.164 28.738 -0.083 0.000 0.898 267 Q HN 0.801 nan 8.270 nan 0.000 0.426 268 M N 0.296 119.790 119.600 -0.177 0.000 2.279 268 M HA -0.162 4.322 4.480 0.007 0.000 0.264 268 M C 0.810 176.862 176.300 -0.414 0.000 1.062 268 M CA 1.368 56.554 55.300 -0.191 0.000 1.099 268 M CB 0.221 32.751 32.600 -0.117 0.000 1.394 268 M HN 0.119 nan 8.290 nan 0.000 0.426 269 Q N 0.085 119.554 119.800 -0.553 0.000 2.201 269 Q HA 0.138 4.482 4.340 0.007 0.000 0.217 269 Q C -0.593 174.626 176.000 -1.302 0.000 0.860 269 Q CA -0.147 54.981 55.803 -1.125 0.000 0.984 269 Q CB 0.457 28.846 28.738 -0.582 0.000 1.095 269 Q HN 0.537 nan 8.270 nan 0.000 0.477 270 Q N 0.580 119.921 119.800 -0.765 0.000 2.344 270 Q HA 0.079 4.424 4.340 0.007 0.000 0.253 270 Q C -1.100 174.648 176.000 -0.422 0.000 1.050 270 Q CA -0.066 55.439 55.803 -0.497 0.000 0.912 270 Q CB 0.404 29.014 28.738 -0.214 0.000 1.258 270 Q HN 0.233 nan 8.270 nan 0.000 0.443 271 W N 2.095 123.430 121.300 0.058 0.000 2.287 271 W HA 0.183 4.847 4.660 0.006 0.000 0.313 271 W C 0.319 176.887 176.519 0.080 0.000 1.267 271 W CA -0.614 56.770 57.345 0.066 0.000 1.201 271 W CB 0.933 30.422 29.460 0.048 0.000 1.196 271 W HN 0.287 nan 8.180 nan 0.000 0.536 272 T N 2.758 117.535 114.554 0.372 0.000 2.806 272 T HA 0.178 4.532 4.350 0.007 0.000 0.290 272 T C 0.243 175.068 174.700 0.208 0.000 0.966 272 T CA -0.547 61.720 62.100 0.279 0.000 1.060 272 T CB 0.673 69.742 68.868 0.334 0.000 0.927 272 T HN 0.223 nan 8.240 nan 0.000 0.485 273 T N 3.331 117.968 114.554 0.138 0.000 2.867 273 T HA 0.110 4.464 4.350 0.007 0.000 0.297 273 T C 1.437 176.116 174.700 -0.036 0.000 0.989 273 T CA -0.358 61.772 62.100 0.049 0.000 1.159 273 T CB 0.672 69.572 68.868 0.054 0.000 0.928 273 T HN 0.355 nan 8.240 nan 0.000 0.538 274 V N 3.135 122.954 119.914 -0.157 0.000 2.521 274 V HA 0.148 4.272 4.120 0.007 0.000 0.239 274 V C 0.856 176.884 176.094 -0.110 0.000 1.053 274 V CA 0.873 62.995 62.300 -0.298 0.000 1.073 274 V CB -0.296 31.242 31.823 -0.475 0.000 0.746 274 V HN 1.009 nan 8.190 nan 0.000 0.476 275 N N -1.978 116.664 118.700 -0.096 0.000 3.364 275 N HA 0.063 4.807 4.740 0.007 0.000 0.294 275 N C 0.526 175.994 175.510 -0.070 0.000 1.562 275 N CA 0.142 53.156 53.050 -0.060 0.000 0.862 275 N CB 0.669 39.122 38.487 -0.056 0.000 1.691 275 N HN -0.067 nan 8.380 nan 0.000 0.572 276 S N -2.229 113.435 115.700 -0.061 0.000 2.507 276 S HA -0.046 4.428 4.470 0.007 0.000 0.235 276 S C 0.759 175.303 174.600 -0.094 0.000 0.988 276 S CA 1.282 59.444 58.200 -0.063 0.000 0.944 276 S CB -1.131 62.039 63.200 -0.050 0.000 0.762 276 S HN 0.909 nan 8.310 nan 0.000 0.526 277 T N -2.030 112.453 114.554 -0.119 0.000 3.231 277 T HA 0.436 4.790 4.350 0.007 0.000 0.292 277 T C -0.161 174.412 174.700 -0.211 0.000 1.001 277 T CA -0.615 61.388 62.100 -0.161 0.000 0.920 277 T CB 0.026 68.799 68.868 -0.157 0.000 1.140 277 T HN 0.383 nan 8.240 nan 0.000 0.525 278 Q N -0.223 119.458 119.800 -0.199 0.000 2.377 278 Q HA 0.644 4.988 4.340 0.007 0.000 0.279 278 Q C -0.983 174.884 176.000 -0.221 0.000 1.049 278 Q CA -1.181 54.479 55.803 -0.239 0.000 0.825 278 Q CB 2.520 31.142 28.738 -0.193 0.000 1.401 278 Q HN 0.442 nan 8.270 nan 0.000 0.404 279 G N 0.385 109.018 108.800 -0.277 0.000 2.658 279 G HA2 0.626 4.590 3.960 0.007 0.000 0.292 279 G HA3 0.626 4.590 3.960 0.007 0.000 0.292 279 G C -2.260 172.683 174.900 0.073 0.000 1.320 279 G CA -0.321 44.712 45.100 -0.111 0.000 0.933 279 G HN 0.431 nan 8.290 nan 0.000 0.476 280 Y N -0.090 120.346 120.300 0.227 0.000 2.391 280 Y HA 0.582 5.136 4.550 0.007 0.000 0.341 280 Y C 0.661 176.892 175.900 0.552 0.000 0.965 280 Y CA 0.132 58.453 58.100 0.368 0.000 1.067 280 Y CB 2.111 40.730 38.460 0.266 0.000 1.199 280 Y HN 0.778 nan 8.280 nan 0.000 0.450 281 G N 3.770 112.650 108.800 0.133 0.000 3.387 281 G HA2 0.315 4.279 3.960 0.007 0.000 0.195 281 G HA3 0.315 4.279 3.960 0.007 0.000 0.195 281 G C -1.040 173.893 174.900 0.055 0.000 1.853 281 G CA -0.681 44.375 45.100 -0.074 0.000 0.879 281 G HN 0.493 nan 8.290 nan 0.000 0.651 282 L N 1.141 122.362 121.223 -0.003 0.000 2.337 282 L HA 0.505 4.849 4.340 0.007 0.000 0.269 282 L C 0.963 177.979 176.870 0.243 0.000 1.018 282 L CA -0.002 54.942 54.840 0.173 0.000 0.876 282 L CB 1.203 43.318 42.059 0.093 0.000 1.236 282 L HN 0.842 nan 8.230 nan 0.000 0.436 283 G N 2.706 111.781 108.800 0.459 0.000 2.249 283 G HA2 -0.275 3.690 3.960 0.007 0.000 0.273 283 G HA3 -0.275 3.690 3.960 0.007 0.000 0.273 283 G C -0.714 174.328 174.900 0.237 0.000 1.036 283 G CA 0.370 45.695 45.100 0.374 0.000 0.824 283 G HN 0.444 nan 8.290 nan 0.000 0.504 284 L N -1.115 120.028 121.223 -0.133 0.000 2.513 284 L HA 0.726 5.070 4.340 0.007 0.000 0.261 284 L C -0.257 176.454 176.870 -0.265 0.000 0.945 284 L CA -0.992 53.847 54.840 -0.000 0.000 0.848 284 L CB 1.565 43.714 42.059 0.149 0.000 1.334 284 L HN 0.214 nan 8.230 nan 0.000 0.407 285 R N 3.070 123.495 120.500 -0.125 0.000 2.604 285 R HA 0.635 4.979 4.340 0.007 0.000 0.287 285 R C -0.846 175.416 176.300 -0.062 0.000 0.970 285 R CA -0.955 55.094 56.100 -0.085 0.000 0.946 285 R CB 2.139 32.405 30.300 -0.058 0.000 1.127 285 R HN 0.530 nan 8.270 nan 0.000 0.473 286 R N 2.157 122.404 120.500 -0.421 0.000 2.445 286 R HA 0.363 4.707 4.340 0.007 0.000 0.308 286 R C -0.820 175.152 176.300 -0.546 0.000 0.961 286 R CA -0.604 55.041 56.100 -0.758 0.000 0.862 286 R CB 1.184 30.541 30.300 -1.572 0.000 1.144 286 R HN 0.559 nan 8.270 nan 0.000 0.447 287 R N 2.535 122.687 120.500 -0.580 0.000 2.534 287 R HA 0.272 4.616 4.340 0.007 0.000 0.301 287 R C -1.264 174.719 176.300 -0.528 0.000 0.961 287 R CA -0.903 54.879 56.100 -0.530 0.000 0.871 287 R CB 1.792 31.694 30.300 -0.664 0.000 1.170 287 R HN 0.535 nan 8.270 nan 0.000 0.446 288 D N 4.055 124.213 120.400 -0.403 0.000 2.317 288 D HA 0.245 4.889 4.640 0.007 0.000 0.234 288 D C 0.114 176.250 176.300 -0.274 0.000 1.112 288 D CA -0.178 53.624 54.000 -0.330 0.000 0.840 288 D CB 1.339 41.983 40.800 -0.260 0.000 1.078 288 D HN 0.196 nan 8.370 nan 0.000 0.486 289 L N 0.902 121.967 121.223 -0.262 0.000 2.416 289 L HA 0.202 4.546 4.340 0.007 0.000 0.262 289 L C 1.934 178.716 176.870 -0.146 0.000 1.093 289 L CA -0.629 54.087 54.840 -0.208 0.000 0.801 289 L CB 1.108 43.044 42.059 -0.205 0.000 1.191 289 L HN 0.355 nan 8.230 nan 0.000 0.459 290 S N -0.809 114.821 115.700 -0.117 0.000 2.399 290 S HA -0.164 4.310 4.470 0.007 0.000 0.231 290 S C 1.456 176.012 174.600 -0.074 0.000 1.022 290 S CA 0.899 59.045 58.200 -0.090 0.000 0.983 290 S CB -0.776 62.378 63.200 -0.077 0.000 0.803 290 S HN 0.852 nan 8.310 nan 0.000 0.480 291 c N 0.400 118.959 118.600 -0.069 0.000 2.578 291 c HA 0.774 5.348 4.570 0.007 0.000 0.285 291 c C 1.872 175.930 174.090 -0.053 0.000 1.297 291 c CA -0.650 55.649 56.329 -0.050 0.000 1.690 291 c CB -1.270 41.221 42.510 -0.033 0.000 1.773 291 c HN 0.953 nan 8.230 nan 0.000 0.594 292 G N 0.921 109.677 108.800 -0.074 0.000 2.157 292 G HA2 -0.207 3.758 3.960 0.007 0.000 0.248 292 G HA3 -0.207 3.758 3.960 0.007 0.000 0.248 292 G C -0.208 174.641 174.900 -0.084 0.000 0.979 292 G CA 0.221 45.278 45.100 -0.072 0.000 0.650 292 G HN 0.663 nan 8.290 nan 0.000 0.529 293 I N 1.696 122.201 120.570 -0.109 0.000 2.385 293 I HA 0.457 4.632 4.170 0.007 0.000 0.294 293 I C 0.449 176.423 176.117 -0.239 0.000 0.988 293 I CA -0.524 60.694 61.300 -0.137 0.000 1.265 293 I CB 1.755 39.684 38.000 -0.118 0.000 1.388 293 I HN 0.076 nan 8.210 nan 0.000 0.480 294 S N 5.103 120.639 115.700 -0.273 0.000 2.525 294 S HA 0.666 5.140 4.470 0.007 0.000 0.290 294 S C -0.355 173.838 174.600 -0.678 0.000 1.152 294 S CA -0.716 57.193 58.200 -0.484 0.000 1.072 294 S CB 1.864 64.776 63.200 -0.481 0.000 1.027 294 S HN 0.468 nan 8.310 nan 0.000 0.500 295 V N 0.427 119.792 119.914 -0.915 0.000 3.102 295 V HA 0.788 4.912 4.120 0.007 0.000 0.312 295 V C -2.003 173.612 176.094 -0.800 0.000 1.135 295 V CA -0.976 60.840 62.300 -0.806 0.000 1.022 295 V CB 1.236 32.551 31.823 -0.846 0.000 1.056 295 V HN 0.824 nan 8.190 nan 0.000 0.436 296 Y N 0.974 121.328 120.300 0.090 0.000 2.421 296 Y HA 0.940 5.494 4.550 0.007 0.000 0.339 296 Y C 0.643 176.464 175.900 -0.132 0.000 0.996 296 Y CA 0.271 58.427 58.100 0.093 0.000 1.046 296 Y CB 2.353 40.873 38.460 0.100 0.000 1.226 296 Y HN 1.314 nan 8.280 nan 0.000 0.445 297 G N 0.907 109.493 108.800 -0.356 0.000 2.564 297 G HA2 0.217 4.181 3.960 0.007 0.000 0.139 297 G HA3 0.217 4.181 3.960 0.007 0.000 0.139 297 G C -2.029 172.237 174.900 -1.056 0.000 1.147 297 G CA -0.594 43.753 45.100 -1.256 0.000 1.031 297 G HN 0.658 nan 8.290 nan 0.000 0.482 298 H N -0.265 117.936 119.070 -1.448 0.000 3.042 298 H HA 0.607 5.167 4.556 0.007 0.000 0.346 298 H C -0.581 174.536 175.328 -0.352 0.000 1.294 298 H CA 0.496 56.236 56.048 -0.512 0.000 1.141 298 H CB 1.899 31.643 29.762 -0.030 0.000 1.872 298 H HN 0.908 nan 8.280 nan 0.000 0.541 299 T N 0.081 114.699 114.554 0.108 0.000 2.943 299 T HA 0.704 5.058 4.350 0.007 0.000 0.284 299 T C 0.414 175.234 174.700 0.200 0.000 1.015 299 T CA -0.700 61.429 62.100 0.048 0.000 1.042 299 T CB 2.010 70.790 68.868 -0.147 0.000 1.055 299 T HN 0.637 nan 8.240 nan 0.000 0.500 300 G N 0.094 108.955 108.800 0.101 0.000 2.638 300 G HA2 0.582 4.546 3.960 0.007 0.000 0.302 300 G HA3 0.582 4.546 3.960 0.007 0.000 0.302 300 G C -1.174 173.840 174.900 0.190 0.000 1.365 300 G CA -0.801 44.400 45.100 0.168 0.000 0.987 300 G HN 0.796 nan 8.290 nan 0.000 0.495 301 T N 0.796 115.471 114.554 0.202 0.000 2.847 301 T HA 0.585 4.940 4.350 0.007 0.000 0.291 301 T C -0.919 173.904 174.700 0.206 0.000 0.998 301 T CA -0.445 61.791 62.100 0.226 0.000 0.967 301 T CB 1.463 70.471 68.868 0.233 0.000 0.954 301 T HN 0.708 nan 8.240 nan 0.000 0.441 302 V N 3.357 123.384 119.914 0.188 0.000 3.040 302 V HA 0.519 4.643 4.120 0.007 0.000 0.312 302 V C -1.133 175.030 176.094 0.115 0.000 1.115 302 V CA -1.069 61.383 62.300 0.253 0.000 0.998 302 V CB 2.379 34.361 31.823 0.266 0.000 1.042 302 V HN 0.825 nan 8.190 nan 0.000 0.433 303 Q N 2.791 122.615 119.800 0.040 0.000 2.247 303 Q HA 0.444 4.788 4.340 0.007 0.000 0.288 303 Q C 1.057 176.890 176.000 -0.278 0.000 1.079 303 Q CA 1.609 57.259 55.803 -0.254 0.000 0.932 303 Q CB 0.477 28.899 28.738 -0.526 0.000 1.133 303 Q HN 1.518 nan 8.270 nan 0.000 0.377 304 G N 1.867 110.419 108.800 -0.414 0.000 2.176 304 G HA2 -0.278 3.686 3.960 0.007 0.000 0.253 304 G HA3 -0.278 3.686 3.960 0.007 0.000 0.253 304 G C -0.652 173.811 174.900 -0.729 0.000 0.979 304 G CA -0.263 44.483 45.100 -0.591 0.000 0.641 304 G HN 0.523 nan 8.290 nan 0.000 0.530 305 Y N -0.946 119.224 120.300 -0.217 0.000 2.361 305 Y HA 0.622 5.176 4.550 0.007 0.000 0.328 305 Y C -0.682 175.163 175.900 -0.091 0.000 1.044 305 Y CA -1.325 56.714 58.100 -0.102 0.000 1.085 305 Y CB 1.383 39.868 38.460 0.043 0.000 1.194 305 Y HN 0.085 nan 8.280 nan 0.000 0.438 306 Y N 1.707 122.097 120.300 0.149 0.000 2.331 306 Y HA 0.592 5.146 4.550 0.007 0.000 0.338 306 Y C 0.150 176.116 175.900 0.111 0.000 0.976 306 Y CA -1.221 56.941 58.100 0.103 0.000 1.137 306 Y CB 2.051 40.565 38.460 0.091 0.000 1.172 306 Y HN 0.466 nan 8.280 nan 0.000 0.478 307 T N 3.923 118.633 114.554 0.261 0.000 2.841 307 T HA 0.530 4.884 4.350 0.007 0.000 0.283 307 T C -1.424 173.345 174.700 0.114 0.000 1.000 307 T CA -0.723 61.520 62.100 0.238 0.000 0.977 307 T CB 0.700 69.773 68.868 0.342 0.000 0.979 307 T HN 0.245 nan 8.240 nan 0.000 0.446 308 Y N 0.930 121.372 120.300 0.237 0.000 2.376 308 Y HA 0.637 5.191 4.550 0.007 0.000 0.340 308 Y C -0.002 176.070 175.900 0.287 0.000 0.965 308 Y CA -1.023 57.263 58.100 0.311 0.000 1.078 308 Y CB 1.941 40.573 38.460 0.287 0.000 1.193 308 Y HN 0.809 nan 8.280 nan 0.000 0.452 309 A N 4.418 127.381 122.820 0.239 0.000 2.499 309 A HA 0.808 5.132 4.320 0.007 0.000 0.280 309 A C -1.811 175.432 177.584 -0.568 0.000 1.135 309 A CA -0.448 51.619 52.037 0.050 0.000 0.744 309 A CB 0.187 19.297 19.000 0.184 0.000 1.213 309 A HN 0.562 nan 8.150 nan 0.000 0.434 310 F N 0.855 120.777 119.950 -0.047 0.000 2.613 310 F HA 0.797 5.329 4.527 0.007 0.000 0.310 310 F C 0.356 176.248 175.800 0.154 0.000 1.085 310 F CA -0.158 57.785 58.000 -0.094 0.000 0.945 310 F CB 2.550 41.520 39.000 -0.051 0.000 1.298 310 F HN 0.797 nan 8.300 nan 0.000 0.455 311 A N 0.696 123.682 122.820 0.277 0.000 2.479 311 A HA 0.782 5.106 4.320 0.007 0.000 0.296 311 A C -0.579 177.162 177.584 0.262 0.000 1.121 311 A CA -0.561 51.696 52.037 0.366 0.000 0.743 311 A CB 1.213 20.386 19.000 0.289 0.000 1.323 311 A HN 0.841 nan 8.150 nan 0.000 0.415 312 S N 0.240 116.123 115.700 0.305 0.000 2.608 312 S HA 0.212 4.686 4.470 0.007 0.000 0.261 312 S C 1.001 175.742 174.600 0.235 0.000 1.314 312 S CA 0.403 58.727 58.200 0.206 0.000 0.992 312 S CB 0.689 64.040 63.200 0.252 0.000 0.935 312 S HN 0.811 nan 8.310 nan 0.000 0.564 313 K N 1.037 121.570 120.400 0.222 0.000 2.103 313 K HA -0.173 4.151 4.320 0.007 0.000 0.207 313 K C 1.187 177.774 176.600 -0.021 0.000 1.048 313 K CA 2.129 58.428 56.287 0.019 0.000 0.930 313 K CB -0.533 31.986 32.500 0.032 0.000 0.716 313 K HN 0.854 nan 8.250 nan 0.000 0.444 314 D N -2.117 118.307 120.400 0.040 0.000 2.339 314 D HA 0.118 4.762 4.640 0.007 0.000 0.217 314 D C 1.040 177.366 176.300 0.044 0.000 1.050 314 D CA 0.622 54.638 54.000 0.026 0.000 0.856 314 D CB 0.026 40.846 40.800 0.033 0.000 0.922 314 D HN 0.307 nan 8.370 nan 0.000 0.518 315 G N 0.854 109.702 108.800 0.080 0.000 2.184 315 G HA2 -0.403 3.561 3.960 0.007 0.000 0.264 315 G HA3 -0.403 3.561 3.960 0.007 0.000 0.264 315 G C 1.096 176.061 174.900 0.108 0.000 0.975 315 G CA 0.561 45.718 45.100 0.096 0.000 0.642 315 G HN 0.453 nan 8.290 nan 0.000 0.536 316 K N -0.530 119.934 120.400 0.107 0.000 2.296 316 K HA 0.075 4.399 4.320 0.007 0.000 0.200 316 K C 1.374 178.040 176.600 0.109 0.000 1.048 316 K CA 0.545 56.888 56.287 0.093 0.000 0.966 316 K CB 0.254 32.800 32.500 0.077 0.000 0.754 316 K HN 0.388 nan 8.250 nan 0.000 0.466 317 R N 1.126 121.724 120.500 0.163 0.000 2.534 317 R HA 0.167 4.511 4.340 0.007 0.000 0.301 317 R C -1.345 175.093 176.300 0.230 0.000 0.961 317 R CA -0.319 55.863 56.100 0.138 0.000 0.871 317 R CB 1.556 31.913 30.300 0.096 0.000 1.170 317 R HN -0.031 nan 8.270 nan 0.000 0.446 318 S N 1.721 117.503 115.700 0.137 0.000 2.548 318 S HA 0.703 5.177 4.470 0.007 0.000 0.286 318 S C -1.018 173.647 174.600 0.108 0.000 1.098 318 S CA -0.747 57.586 58.200 0.222 0.000 0.930 318 S CB 2.259 65.600 63.200 0.234 0.000 1.070 318 S HN 0.259 nan 8.310 nan 0.000 0.480 319 V N 1.480 121.508 119.914 0.190 0.000 2.686 319 V HA 0.700 4.824 4.120 0.007 0.000 0.306 319 V C -0.632 175.604 176.094 0.237 0.000 1.065 319 V CA -0.460 61.916 62.300 0.127 0.000 0.894 319 V CB 2.089 33.925 31.823 0.021 0.000 1.004 319 V HN 1.069 nan 8.190 nan 0.000 0.424 320 T N 3.535 118.218 114.554 0.216 0.000 2.879 320 T HA 0.793 5.147 4.350 0.007 0.000 0.290 320 T C -0.343 174.484 174.700 0.212 0.000 0.993 320 T CA -0.320 61.943 62.100 0.272 0.000 0.975 320 T CB 1.709 70.776 68.868 0.332 0.000 0.981 320 T HN 1.027 nan 8.240 nan 0.000 0.439 321 A N 3.547 126.502 122.820 0.225 0.000 2.374 321 A HA 0.912 5.236 4.320 0.007 0.000 0.317 321 A C -1.376 176.272 177.584 0.107 0.000 1.094 321 A CA -0.754 51.368 52.037 0.142 0.000 0.765 321 A CB 1.364 20.437 19.000 0.122 0.000 1.268 321 A HN 0.708 nan 8.150 nan 0.000 0.438 322 L N 1.741 122.947 121.223 -0.028 0.000 2.464 322 L HA 0.812 5.156 4.340 0.007 0.000 0.266 322 L C -0.728 176.123 176.870 -0.032 0.000 0.965 322 L CA -0.237 54.504 54.840 -0.165 0.000 0.833 322 L CB 1.480 43.109 42.059 -0.717 0.000 1.296 322 L HN 1.022 nan 8.230 nan 0.000 0.405 323 A N 3.551 126.413 122.820 0.070 0.000 2.331 323 A HA 0.557 4.882 4.320 0.007 0.000 0.320 323 A C -0.078 177.534 177.584 0.047 0.000 1.138 323 A CA -0.690 51.396 52.037 0.082 0.000 0.790 323 A CB 0.748 19.841 19.000 0.155 0.000 1.206 323 A HN 0.741 nan 8.150 nan 0.000 0.470 324 N N 1.830 120.531 118.700 0.002 0.000 3.052 324 N HA 0.143 4.887 4.740 0.007 0.000 0.302 324 N C -0.318 175.109 175.510 -0.138 0.000 1.332 324 N CA 0.143 53.127 53.050 -0.110 0.000 1.129 324 N CB 0.499 38.957 38.487 -0.047 0.000 1.436 324 N HN 0.428 nan 8.380 nan 0.000 0.536 325 T N -1.213 113.249 114.554 -0.154 0.000 2.865 325 T HA 0.700 5.054 4.350 0.007 0.000 0.294 325 T C -1.056 173.348 174.700 -0.493 0.000 1.119 325 T CA -0.401 61.568 62.100 -0.218 0.000 1.007 325 T CB 1.301 70.118 68.868 -0.086 0.000 1.225 325 T HN 0.445 nan 8.240 nan 0.000 0.515 326 S N 1.397 116.773 115.700 -0.539 0.000 2.776 326 S HA 0.562 5.036 4.470 0.007 0.000 0.292 326 S C -0.151 174.242 174.600 -0.346 0.000 1.187 326 S CA -0.322 57.353 58.200 -0.874 0.000 0.834 326 S CB 0.837 63.556 63.200 -0.801 0.000 1.199 326 S HN 1.059 nan 8.310 nan 0.000 0.514 327 N N 0.854 119.450 118.700 -0.172 0.000 2.727 327 N HA -0.199 4.545 4.740 0.007 0.000 0.249 327 N C -0.955 174.591 175.510 0.060 0.000 1.048 327 N CA 1.020 54.066 53.050 -0.008 0.000 0.714 327 N CB -1.573 36.872 38.487 -0.069 0.000 0.959 327 N HN 0.750 nan 8.380 nan 0.000 0.544 328 N N -0.174 118.650 118.700 0.207 0.000 2.685 328 N HA 0.170 4.914 4.740 0.007 0.000 0.252 328 N C 0.895 176.526 175.510 0.203 0.000 1.261 328 N CA 0.090 53.245 53.050 0.175 0.000 0.768 328 N CB 0.555 39.125 38.487 0.139 0.000 1.304 328 N HN 0.079 nan 8.380 nan 0.000 0.536 329 V N 0.792 120.764 119.914 0.097 0.000 2.626 329 V HA -0.050 4.074 4.120 0.007 0.000 0.252 329 V C 1.642 177.727 176.094 -0.014 0.000 1.067 329 V CA 1.205 63.516 62.300 0.018 0.000 1.081 329 V CB -0.377 31.448 31.823 0.003 0.000 0.686 329 V HN 0.320 nan 8.190 nan 0.000 0.468 330 N N 1.268 119.973 118.700 0.009 0.000 2.120 330 N HA -0.109 4.636 4.740 0.007 0.000 0.188 330 N C 1.839 177.343 175.510 -0.010 0.000 1.024 330 N CA 1.831 54.876 53.050 -0.008 0.000 0.852 330 N CB -0.749 37.737 38.487 -0.002 0.000 1.003 330 N HN 0.492 nan 8.380 nan 0.000 0.424 331 V N 1.523 121.457 119.914 0.034 0.000 2.287 331 V HA -0.194 3.930 4.120 0.007 0.000 0.248 331 V C 2.404 178.483 176.094 -0.024 0.000 1.053 331 V CA 1.172 63.508 62.300 0.059 0.000 1.027 331 V CB -0.621 31.304 31.823 0.171 0.000 0.646 331 V HN 0.205 nan 8.190 nan 0.000 0.447 332 L N 0.822 121.921 121.223 -0.207 0.000 2.012 332 L HA -0.219 4.125 4.340 0.007 0.000 0.210 332 L C 2.024 178.811 176.870 -0.138 0.000 1.073 332 L CA 2.366 56.917 54.840 -0.482 0.000 0.748 332 L CB -0.991 40.553 42.059 -0.859 0.000 0.891 332 L HN 0.398 nan 8.230 nan 0.000 0.431 333 N N -1.858 116.776 118.700 -0.110 0.000 2.188 333 N HA -0.158 4.586 4.740 0.007 0.000 0.184 333 N C 1.531 176.979 175.510 -0.103 0.000 1.018 333 N CA 1.496 54.497 53.050 -0.081 0.000 0.858 333 N CB -0.150 38.296 38.487 -0.069 0.000 0.989 333 N HN 0.369 nan 8.380 nan 0.000 0.426 334 T N 1.128 115.631 114.554 -0.085 0.000 2.708 334 T HA -0.084 4.270 4.350 0.007 0.000 0.266 334 T C 1.800 176.418 174.700 -0.137 0.000 1.037 334 T CA 0.962 63.009 62.100 -0.089 0.000 1.146 334 T CB -0.077 68.761 68.868 -0.051 0.000 0.865 334 T HN 0.176 nan 8.240 nan 0.000 0.435 335 M N 1.044 120.566 119.600 -0.130 0.000 2.358 335 M HA 0.100 4.584 4.480 0.007 0.000 0.264 335 M C 2.669 178.597 176.300 -0.619 0.000 1.064 335 M CA 0.691 55.868 55.300 -0.204 0.000 1.093 335 M CB -1.436 31.176 32.600 0.019 0.000 1.401 335 M HN 0.290 nan 8.290 nan 0.000 0.440 336 A N 0.267 122.632 122.820 -0.758 0.000 2.019 336 A HA -0.153 4.171 4.320 0.007 0.000 0.219 336 A C 2.272 179.559 177.584 -0.495 0.000 1.164 336 A CA 1.240 52.719 52.037 -0.930 0.000 0.644 336 A CB -0.588 18.149 19.000 -0.438 0.000 0.805 336 A HN 0.477 nan 8.150 nan 0.000 0.449 337 R N -0.274 120.036 120.500 -0.317 0.000 2.237 337 R HA -0.083 4.261 4.340 0.007 0.000 0.219 337 R C 2.243 178.436 176.300 -0.178 0.000 1.080 337 R CA 1.489 57.467 56.100 -0.202 0.000 0.995 337 R CB -0.662 29.555 30.300 -0.139 0.000 0.875 337 R HN 0.780 nan 8.270 nan 0.000 0.462 338 T N -0.541 113.887 114.554 -0.210 0.000 2.803 338 T HA -0.119 4.235 4.350 0.007 0.000 0.269 338 T C 1.869 176.507 174.700 -0.103 0.000 1.052 338 T CA 1.005 63.022 62.100 -0.138 0.000 1.136 338 T CB -0.268 68.531 68.868 -0.114 0.000 0.864 338 T HN 0.163 nan 8.240 nan 0.000 0.467 339 L N 0.385 121.538 121.223 -0.118 0.000 2.056 339 L HA -0.032 4.312 4.340 0.007 0.000 0.207 339 L C 3.228 180.146 176.870 0.079 0.000 1.078 339 L CA 1.362 56.229 54.840 0.044 0.000 0.749 339 L CB -0.641 41.354 42.059 -0.107 0.000 0.901 339 L HN 0.223 nan 8.230 nan 0.000 0.433 340 E N 0.338 120.509 120.200 -0.049 0.000 2.038 340 E HA -0.174 4.180 4.350 0.007 0.000 0.195 340 E C 2.374 178.957 176.600 -0.028 0.000 1.000 340 E CA 1.638 58.015 56.400 -0.040 0.000 0.803 340 E CB -0.234 29.418 29.700 -0.080 0.000 0.750 340 E HN 0.374 nan 8.360 nan 0.000 0.448 341 S N 0.816 116.481 115.700 -0.059 0.000 2.382 341 S HA -0.100 4.375 4.470 0.007 0.000 0.228 341 S C 2.037 176.572 174.600 -0.108 0.000 1.027 341 S CA 1.064 59.221 58.200 -0.071 0.000 0.991 341 S CB -0.092 63.066 63.200 -0.072 0.000 0.823 341 S HN 0.391 nan 8.310 nan 0.000 0.469 342 A N 0.032 122.760 122.820 -0.153 0.000 1.970 342 A HA 0.189 4.513 4.320 0.007 0.000 0.216 342 A C 1.668 178.999 177.584 -0.422 0.000 1.170 342 A CA 0.898 52.734 52.037 -0.335 0.000 0.645 342 A CB -0.407 18.323 19.000 -0.450 0.000 0.816 342 A HN 0.469 nan 8.150 nan 0.000 0.447 343 F N -1.747 118.148 119.950 -0.092 0.000 2.453 343 F HA 0.058 4.589 4.527 0.007 0.000 0.284 343 F C 2.340 178.097 175.800 -0.072 0.000 1.065 343 F CA 0.622 58.576 58.000 -0.077 0.000 1.411 343 F CB -0.337 38.614 39.000 -0.081 0.000 1.131 343 F HN 0.174 nan 8.300 nan 0.000 0.582 344 c N -0.128 118.532 118.600 0.100 0.000 2.533 344 c HA 0.531 5.106 4.570 0.007 0.000 0.272 344 c C 1.478 175.567 174.090 -0.001 0.000 1.371 344 c CA 0.398 56.747 56.329 0.033 0.000 1.758 344 c CB -1.252 41.259 42.510 0.002 0.000 1.972 344 c HN 0.744 nan 8.230 nan 0.000 0.522 345 G N 0.736 109.522 108.800 -0.023 0.000 2.698 345 G HA2 -0.194 3.770 3.960 0.007 0.000 0.233 345 G HA3 -0.194 3.770 3.960 0.007 0.000 0.233 345 G C -0.655 174.228 174.900 -0.028 0.000 1.352 345 G CA -0.690 44.389 45.100 -0.035 0.000 0.879 345 G HN 0.499 nan 8.290 nan 0.000 0.567 346 K N 1.484 121.870 120.400 -0.023 0.000 2.448 346 K HA 0.325 4.649 4.320 0.007 0.000 0.278 346 K C -1.435 175.153 176.600 -0.019 0.000 1.009 346 K CA -0.519 55.756 56.287 -0.020 0.000 0.995 346 K CB 0.135 32.626 32.500 -0.014 0.000 0.917 346 K HN 0.392 nan 8.250 nan 0.000 0.481 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 347 P CB 0.000 31.687 31.700 -0.022 0.000 0.726