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 3hmg_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDLPGNDNST ATLCLGHHAV PNGTLVKTIT DDQIEVTNAT ELVQSSSTGK DATA SEQUENCE IcNNPHRILD GIDcTLIDAL LGDPHcDVFQ NETWDLFVER SKAFSNcYPY DATA SEQUENCE DVPDYASLRS LVASSGTLEF ITEGFTWTGV TQNGGSNAcK RGPGSGFFSR DATA SEQUENCE LNWLTKSGST YPVLNVTMPN NDNFDKLYIW GIHHPSTNQE QTSLYVQASG DATA SEQUENCE RVTVSTRRSQ QTIIPNIGSR PWVRGQSSRI SIYWTIVKPG DVLVINSNGN DATA SEQUENCE LIAPRGYFKM RTGKSSIMRS DAPIDTcISE cITPNGSIPN DKPFQNVNKI DATA SEQUENCE TYGAcPKYVK QNTLKLATGM RNVPEKQT 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 D N 1.076 121.476 120.400 0.000 0.000 2.414 2 D HA 0.290 4.929 4.640 -0.001 0.000 0.251 2 D C -0.216 176.085 176.300 0.000 0.000 1.252 2 D CA -0.148 53.852 54.000 0.000 0.000 0.999 2 D CB 0.577 41.377 40.800 0.000 0.000 1.093 2 D HN 0.126 nan 8.370 nan 0.000 0.515 3 L N 1.151 122.374 121.223 0.000 0.000 2.399 3 L HA 0.331 4.671 4.340 -0.001 0.000 0.265 3 L C -1.844 175.026 176.870 0.000 0.000 1.089 3 L CA -1.293 53.547 54.840 0.000 0.000 0.802 3 L CB 0.694 42.753 42.059 0.000 0.000 1.180 3 L HN 0.279 nan 8.230 nan 0.000 0.454 4 P HA 0.093 nan 4.420 nan 0.000 0.256 4 P C -0.278 177.022 177.300 0.000 0.000 1.173 4 P CA -0.032 63.068 63.100 0.000 0.000 0.768 4 P CB -0.109 31.591 31.700 0.000 0.000 0.758 5 G N 2.923 111.723 108.800 0.000 0.000 2.503 5 G HA2 0.092 4.051 3.960 -0.001 0.000 0.257 5 G HA3 0.092 4.051 3.960 -0.001 0.000 0.257 5 G C 0.936 175.836 174.900 0.000 0.000 1.214 5 G CA -0.660 44.440 45.100 0.000 0.000 0.839 5 G HN 0.621 nan 8.290 nan 0.000 0.559 6 N N -0.140 118.560 118.700 0.000 0.000 2.280 6 N HA 0.034 4.773 4.740 -0.001 0.000 0.192 6 N C -0.434 175.077 175.510 0.000 0.000 1.109 6 N CA -0.094 52.956 53.050 0.000 0.000 0.855 6 N CB 0.703 39.190 38.487 0.000 0.000 0.974 6 N HN 0.460 nan 8.380 nan 0.000 0.482 7 D N 0.648 121.048 120.400 0.000 0.000 2.601 7 D HA 0.320 4.959 4.640 -0.001 0.000 0.230 7 D C -1.390 174.910 176.300 0.000 0.000 1.106 7 D CA -0.691 53.309 54.000 0.000 0.000 0.873 7 D CB 1.242 42.042 40.800 0.000 0.000 1.515 7 D HN 0.196 nan 8.370 nan 0.000 0.468 8 N N 1.196 119.896 118.700 0.000 0.000 2.594 8 N HA 0.324 5.063 4.740 -0.001 0.000 0.280 8 N C -1.555 173.956 175.510 0.000 0.000 1.156 8 N CA -0.626 52.424 53.050 0.000 0.000 0.831 8 N CB 1.078 39.565 38.487 0.000 0.000 1.379 8 N HN 0.353 nan 8.380 nan 0.000 0.536 9 S N 0.722 116.422 115.700 0.000 0.000 2.720 9 S HA 0.808 5.277 4.470 -0.001 0.000 0.287 9 S C -0.205 174.395 174.600 0.000 0.000 1.168 9 S CA -0.571 57.630 58.200 0.000 0.000 0.832 9 S CB 1.751 64.951 63.200 0.000 0.000 1.166 9 S HN 0.683 nan 8.310 nan 0.000 0.493 10 T N -2.373 112.181 114.554 0.000 0.000 2.831 10 T HA 0.940 5.290 4.350 -0.001 0.000 0.287 10 T C -0.397 174.303 174.700 0.000 0.000 1.070 10 T CA -0.593 61.508 62.100 0.000 0.000 1.010 10 T CB 1.167 70.035 68.868 0.000 0.000 1.264 10 T HN 1.628 nan 8.240 nan 0.000 0.532 11 A N 0.079 122.899 122.820 0.000 0.000 2.569 11 A HA 0.844 5.163 4.320 -0.001 0.000 0.290 11 A C -0.661 176.923 177.584 0.000 0.000 1.136 11 A CA -0.935 51.102 52.037 0.000 0.000 0.710 11 A CB 1.488 20.488 19.000 0.000 0.000 1.303 11 A HN 0.912 nan 8.150 nan 0.000 0.413 12 T N 1.486 116.039 114.554 -0.000 0.000 2.841 12 T HA 0.577 4.927 4.350 -0.001 0.000 0.285 12 T C -1.002 173.698 174.700 -0.000 0.000 0.991 12 T CA -0.272 61.828 62.100 -0.000 0.000 0.966 12 T CB 0.949 69.816 68.868 -0.001 0.000 0.962 12 T HN 0.518 nan 8.240 nan 0.000 0.438 13 L N 2.733 123.956 121.223 0.001 0.000 2.362 13 L HA 0.680 5.019 4.340 -0.001 0.000 0.275 13 L C -1.142 175.729 176.870 0.001 0.000 0.998 13 L CA -0.608 54.233 54.840 0.001 0.000 0.820 13 L CB 1.254 43.313 42.059 0.001 0.000 1.270 13 L HN 0.777 nan 8.230 nan 0.000 0.415 14 C N 4.950 124.250 119.300 0.000 0.000 2.396 14 C HA 0.545 5.004 4.460 -0.001 0.000 0.321 14 C C -0.038 174.953 174.990 0.002 0.000 1.233 14 C CA -0.829 58.189 59.018 0.001 0.000 1.440 14 C CB 1.543 29.281 27.740 -0.004 0.000 2.110 14 C HN 0.569 nan 8.230 nan 0.000 0.473 15 L N 2.825 124.053 121.223 0.008 0.000 2.360 15 L HA 0.890 5.230 4.340 -0.001 0.000 0.271 15 L C 0.783 177.663 176.870 0.017 0.000 1.057 15 L CA 0.818 55.666 54.840 0.014 0.000 0.803 15 L CB 1.152 43.223 42.059 0.021 0.000 1.207 15 L HN 0.942 nan 8.230 nan 0.000 0.445 16 G N -0.672 108.141 108.800 0.022 0.000 2.600 16 G HA2 0.597 4.557 3.960 -0.001 0.000 0.293 16 G HA3 0.597 4.557 3.960 -0.001 0.000 0.293 16 G C -1.929 173.000 174.900 0.047 0.000 1.408 16 G CA -0.568 44.530 45.100 -0.003 0.000 0.782 16 G HN 0.772 nan 8.290 nan 0.000 0.482 17 H N -1.764 117.326 119.070 0.034 0.000 2.907 17 H HA 0.792 5.347 4.556 -0.001 0.000 0.361 17 H C 0.159 175.566 175.328 0.130 0.000 1.194 17 H CA -0.942 55.134 56.048 0.047 0.000 1.152 17 H CB 1.170 30.966 29.762 0.057 0.000 1.867 17 H HN 0.799 nan 8.280 nan 0.000 0.561 18 H N 0.862 120.010 119.070 0.129 0.000 2.408 18 H HA 0.774 5.329 4.556 -0.001 0.000 0.352 18 H C -0.736 174.651 175.328 0.100 0.000 1.607 18 H CA -0.713 55.369 56.048 0.056 0.000 1.445 18 H CB -0.003 29.791 29.762 0.053 0.000 1.664 18 H HN 0.972 nan 8.280 nan 0.000 0.605 19 A N -0.384 122.396 122.820 -0.065 0.000 2.605 19 A HA 0.549 4.868 4.320 -0.001 0.000 0.294 19 A C -0.864 176.600 177.584 -0.199 0.000 1.062 19 A CA -0.246 51.712 52.037 -0.132 0.000 0.682 19 A CB 1.006 19.990 19.000 -0.026 0.000 1.278 19 A HN 1.166 nan 8.150 nan 0.000 0.410 20 V N -0.778 119.031 119.914 -0.174 0.000 2.919 20 V HA 0.826 4.946 4.120 -0.001 0.000 0.316 20 V C -1.940 174.113 176.094 -0.067 0.000 1.077 20 V CA -1.500 60.724 62.300 -0.126 0.000 0.977 20 V CB 1.640 33.382 31.823 -0.135 0.000 1.039 20 V HN 0.716 nan 8.190 nan 0.000 0.441 21 P HA -0.052 nan 4.420 nan 0.000 0.218 21 P C 0.727 178.013 177.300 -0.024 0.000 1.152 21 P CA 1.458 64.540 63.100 -0.029 0.000 0.826 21 P CB 0.145 31.832 31.700 -0.023 0.000 0.790 22 N N 0.953 119.638 118.700 -0.026 0.000 2.171 22 N HA 0.121 4.861 4.740 -0.001 0.000 0.209 22 N C 0.954 176.451 175.510 -0.021 0.000 1.036 22 N CA 1.178 54.217 53.050 -0.019 0.000 1.042 22 N CB -1.325 37.152 38.487 -0.016 0.000 1.280 22 N HN 0.233 nan 8.380 nan 0.000 0.548 23 G N -1.450 107.336 108.800 -0.022 0.000 2.788 23 G HA2 0.003 3.963 3.960 -0.001 0.000 0.686 23 G HA3 0.003 3.963 3.960 -0.001 0.000 0.686 23 G C -1.156 173.738 174.900 -0.010 0.000 1.147 23 G CA -0.160 44.928 45.100 -0.020 0.000 0.755 23 G HN 0.678 nan 8.290 nan 0.000 0.634 24 T N 3.243 117.793 114.554 -0.006 0.000 2.829 24 T HA 0.638 4.988 4.350 -0.001 0.000 0.280 24 T C 0.461 175.161 174.700 -0.001 0.000 0.999 24 T CA -0.852 61.247 62.100 -0.002 0.000 0.983 24 T CB 1.438 70.307 68.868 0.001 0.000 0.968 24 T HN 0.578 nan 8.240 nan 0.000 0.446 25 L N 2.897 124.119 121.223 -0.001 0.000 2.371 25 L HA 0.610 4.949 4.340 -0.001 0.000 0.272 25 L C 0.298 177.168 176.870 0.000 0.000 1.124 25 L CA -0.271 54.569 54.840 -0.001 0.000 0.816 25 L CB 0.532 42.590 42.059 -0.002 0.000 1.129 25 L HN 0.410 nan 8.230 nan 0.000 0.448 26 V N 2.738 122.652 119.914 0.000 0.000 3.040 26 V HA 0.492 4.612 4.120 -0.001 0.000 0.312 26 V C -0.106 175.987 176.094 -0.002 0.000 1.115 26 V CA -1.019 61.281 62.300 0.001 0.000 0.998 26 V CB 2.968 34.793 31.823 0.004 0.000 1.042 26 V HN 0.717 nan 8.190 nan 0.000 0.433 27 K N 1.404 121.802 120.400 -0.004 0.000 2.087 27 K HA 0.671 4.991 4.320 -0.001 0.000 0.255 27 K C -0.500 176.097 176.600 -0.005 0.000 0.988 27 K CA -0.363 55.920 56.287 -0.007 0.000 0.915 27 K CB 1.723 34.216 32.500 -0.012 0.000 1.043 27 K HN 0.721 nan 8.250 nan 0.000 0.457 28 T N 0.533 115.083 114.554 -0.006 0.000 2.804 28 T HA 0.362 4.712 4.350 -0.001 0.000 0.290 28 T C 1.396 176.092 174.700 -0.006 0.000 1.099 28 T CA -0.709 61.388 62.100 -0.005 0.000 1.011 28 T CB 1.240 70.106 68.868 -0.004 0.000 1.291 28 T HN 0.466 nan 8.240 nan 0.000 0.523 29 I N 1.014 121.581 120.570 -0.005 0.000 2.406 29 I HA -0.075 4.094 4.170 -0.001 0.000 0.249 29 I C 2.186 178.299 176.117 -0.006 0.000 1.122 29 I CA 1.358 62.655 61.300 -0.006 0.000 1.431 29 I CB 0.170 38.167 38.000 -0.004 0.000 1.087 29 I HN 0.766 nan 8.210 nan 0.000 0.424 30 T N -3.702 110.849 114.554 -0.005 0.000 3.069 30 T HA 0.197 4.547 4.350 -0.001 0.000 0.252 30 T C 0.306 175.004 174.700 -0.004 0.000 1.053 30 T CA -0.292 61.805 62.100 -0.004 0.000 0.964 30 T CB 0.154 69.020 68.868 -0.003 0.000 1.005 30 T HN 0.034 nan 8.240 nan 0.000 0.532 31 D N 0.602 121.000 120.400 -0.005 0.000 2.857 31 D HA 0.241 4.881 4.640 -0.001 0.000 0.227 31 D C -0.324 175.973 176.300 -0.006 0.000 1.192 31 D CA -0.364 53.633 54.000 -0.005 0.000 0.857 31 D CB 2.694 43.492 40.800 -0.004 0.000 1.645 31 D HN -0.004 nan 8.370 nan 0.000 0.482 32 D N 0.576 120.972 120.400 -0.006 0.000 2.240 32 D HA -0.022 4.618 4.640 -0.001 0.000 0.206 32 D C -0.416 175.880 176.300 -0.007 0.000 0.963 32 D CA 1.224 55.219 54.000 -0.008 0.000 0.863 32 D CB 0.622 41.417 40.800 -0.008 0.000 0.973 32 D HN 0.248 nan 8.370 nan 0.000 0.501 33 Q N 0.233 120.030 119.800 -0.005 0.000 2.263 33 Q HA 0.498 4.838 4.340 -0.001 0.000 0.266 33 Q C -1.301 174.698 176.000 -0.002 0.000 1.002 33 Q CA -0.374 55.427 55.803 -0.004 0.000 0.790 33 Q CB 3.092 31.827 28.738 -0.004 0.000 1.272 33 Q HN 0.179 nan 8.270 nan 0.000 0.435 34 I N 0.609 121.178 120.570 -0.002 0.000 2.686 34 I HA 0.378 4.548 4.170 -0.001 0.000 0.295 34 I C -1.156 174.961 176.117 0.000 0.000 1.114 34 I CA -0.658 60.642 61.300 -0.000 0.000 1.038 34 I CB 2.055 40.055 38.000 -0.001 0.000 1.238 34 I HN 0.623 nan 8.210 nan 0.000 0.420 35 E N 6.405 126.606 120.200 0.001 0.000 2.229 35 E HA 0.454 4.803 4.350 -0.001 0.000 0.283 35 E C -1.121 175.480 176.600 0.003 0.000 1.030 35 E CA -0.570 55.830 56.400 0.001 0.000 0.836 35 E CB 1.339 31.040 29.700 0.001 0.000 1.068 35 E HN 0.471 nan 8.360 nan 0.000 0.401 36 V N 1.326 121.241 119.914 0.002 0.000 2.994 36 V HA 0.312 4.431 4.120 -0.001 0.000 0.318 36 V C 1.103 177.197 176.094 -0.000 0.000 1.085 36 V CA -0.698 61.605 62.300 0.006 0.000 0.998 36 V CB 1.378 33.207 31.823 0.010 0.000 1.063 36 V HN 0.676 nan 8.190 nan 0.000 0.447 37 T N 1.670 116.225 114.554 0.002 0.000 2.849 37 T HA -0.028 4.322 4.350 -0.001 0.000 0.270 37 T C 0.603 175.297 174.700 -0.010 0.000 1.066 37 T CA 2.412 64.497 62.100 -0.024 0.000 1.130 37 T CB -0.575 68.287 68.868 -0.010 0.000 0.864 37 T HN 0.925 nan 8.240 nan 0.000 0.481 38 N N -1.261 117.446 118.700 0.012 0.000 2.935 38 N HA 0.530 5.269 4.740 -0.001 0.000 0.248 38 N C -1.868 173.652 175.510 0.017 0.000 1.276 38 N CA -0.019 53.039 53.050 0.014 0.000 0.906 38 N CB 1.035 39.538 38.487 0.026 0.000 1.564 38 N HN 0.129 nan 8.380 nan 0.000 0.500 39 A N 0.204 123.033 122.820 0.015 0.000 2.568 39 A HA 0.867 5.187 4.320 -0.001 0.000 0.291 39 A C -1.373 176.220 177.584 0.016 0.000 1.159 39 A CA -0.479 51.568 52.037 0.016 0.000 0.679 39 A CB 1.166 20.174 19.000 0.013 0.000 1.285 39 A HN 0.513 nan 8.150 nan 0.000 0.428 40 T N 0.659 115.224 114.554 0.018 0.000 2.909 40 T HA 0.537 4.887 4.350 -0.001 0.000 0.299 40 T C -1.043 173.671 174.700 0.024 0.000 1.073 40 T CA -0.353 61.758 62.100 0.019 0.000 0.999 40 T CB 1.695 70.573 68.868 0.017 0.000 1.098 40 T HN 0.707 nan 8.240 nan 0.000 0.477 41 E N 1.632 121.846 120.200 0.024 0.000 2.259 41 E HA 0.280 4.629 4.350 -0.001 0.000 0.281 41 E C 0.009 176.636 176.600 0.044 0.000 1.037 41 E CA -0.189 56.230 56.400 0.032 0.000 0.854 41 E CB 0.341 30.057 29.700 0.025 0.000 1.051 41 E HN 0.542 nan 8.360 nan 0.000 0.409 42 L N 3.490 124.757 121.223 0.074 0.000 2.693 42 L HA 0.262 4.601 4.340 -0.001 0.000 0.235 42 L C -0.287 176.679 176.870 0.161 0.000 1.127 42 L CA -0.159 54.749 54.840 0.113 0.000 0.914 42 L CB 0.645 42.820 42.059 0.193 0.000 1.193 42 L HN 0.298 nan 8.230 nan 0.000 0.502 43 V N 0.802 120.787 119.914 0.118 0.000 2.347 43 V HA 0.207 4.327 4.120 -0.001 0.000 0.280 43 V C -0.060 176.071 176.094 0.061 0.000 1.021 43 V CA -0.567 61.797 62.300 0.107 0.000 0.847 43 V CB 1.544 33.398 31.823 0.051 0.000 0.990 43 V HN 0.136 nan 8.190 nan 0.000 0.444 44 Q N 3.805 123.641 119.800 0.061 0.000 2.307 44 Q HA 0.276 4.615 4.340 -0.001 0.000 0.259 44 Q C 0.591 176.620 176.000 0.047 0.000 0.998 44 Q CA 0.268 56.099 55.803 0.046 0.000 0.923 44 Q CB 1.283 30.048 28.738 0.045 0.000 1.196 44 Q HN 0.824 nan 8.270 nan 0.000 0.416 45 S N 1.154 116.877 115.700 0.039 0.000 2.730 45 S HA 0.329 4.799 4.470 -0.001 0.000 0.244 45 S C -0.265 174.359 174.600 0.041 0.000 1.022 45 S CA -0.054 58.169 58.200 0.039 0.000 1.014 45 S CB 0.030 63.246 63.200 0.027 0.000 0.963 45 S HN 0.529 nan 8.310 nan 0.000 0.540 46 S N 0.446 116.170 115.700 0.040 0.000 2.549 46 S HA 0.775 5.245 4.470 -0.001 0.000 0.280 46 S C -0.613 174.011 174.600 0.039 0.000 1.109 46 S CA -0.593 57.629 58.200 0.037 0.000 0.905 46 S CB 1.878 65.096 63.200 0.029 0.000 1.081 46 S HN 0.146 nan 8.310 nan 0.000 0.477 47 S N 0.285 116.008 115.700 0.038 0.000 2.718 47 S HA 0.575 5.044 4.470 -0.001 0.000 0.300 47 S C 1.438 176.056 174.600 0.031 0.000 1.117 47 S CA 0.091 58.314 58.200 0.038 0.000 1.002 47 S CB 1.149 64.373 63.200 0.040 0.000 1.092 47 S HN 1.093 nan 8.310 nan 0.000 0.542 48 T N -0.215 114.357 114.554 0.030 0.000 2.942 48 T HA 0.256 4.606 4.350 -0.001 0.000 0.265 48 T C 1.423 176.137 174.700 0.022 0.000 1.062 48 T CA 1.291 63.406 62.100 0.025 0.000 1.139 48 T CB -0.618 68.264 68.868 0.025 0.000 0.883 48 T HN 1.738 nan 8.240 nan 0.000 0.468 49 G N 0.997 109.812 108.800 0.024 0.000 2.179 49 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.220 49 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.220 49 G C -0.116 174.795 174.900 0.019 0.000 0.990 49 G CA 0.001 45.114 45.100 0.020 0.000 0.646 49 G HN 0.717 nan 8.290 nan 0.000 0.517 50 K N 0.175 120.587 120.400 0.021 0.000 2.422 50 K HA 0.626 4.945 4.320 -0.001 0.000 0.251 50 K C -0.409 176.206 176.600 0.025 0.000 0.933 50 K CA -0.936 55.363 56.287 0.019 0.000 0.798 50 K CB 2.439 34.950 32.500 0.017 0.000 1.238 50 K HN 0.176 nan 8.250 nan 0.000 0.428 51 I N 2.092 122.675 120.570 0.023 0.000 2.337 51 I HA 0.072 4.241 4.170 -0.001 0.000 0.291 51 I C 0.178 176.318 176.117 0.038 0.000 1.046 51 I CA -0.608 60.712 61.300 0.033 0.000 1.324 51 I CB 0.563 38.574 38.000 0.019 0.000 1.409 51 I HN 0.388 nan 8.210 nan 0.000 0.494 52 c N 6.144 124.775 118.600 0.051 0.000 2.648 52 c HA -0.006 4.564 4.570 -0.001 0.000 0.419 52 c C 1.779 175.903 174.090 0.056 0.000 1.352 52 c CA -0.694 55.663 56.329 0.047 0.000 1.816 52 c CB -0.516 42.023 42.510 0.048 0.000 2.598 52 c HN 0.789 nan 8.230 nan 0.000 0.598 53 N N 2.737 121.461 118.700 0.039 0.000 2.471 53 N HA -0.053 4.687 4.740 -0.001 0.000 0.205 53 N C -0.247 175.288 175.510 0.042 0.000 1.251 53 N CA 0.502 53.576 53.050 0.041 0.000 0.843 53 N CB -0.197 38.304 38.487 0.025 0.000 1.044 53 N HN 0.734 nan 8.380 nan 0.000 0.461 54 N N 0.090 118.813 118.700 0.038 0.000 2.516 54 N HA 0.147 4.887 4.740 -0.001 0.000 0.268 54 N C -2.746 172.741 175.510 -0.039 0.000 1.096 54 N CA -0.837 52.215 53.050 0.003 0.000 0.954 54 N CB 2.658 41.143 38.487 -0.002 0.000 1.676 54 N HN -0.142 nan 8.380 nan 0.000 0.490 55 P HA 0.058 nan 4.420 nan 0.000 0.249 55 P C -0.422 176.773 177.300 -0.176 0.000 1.229 55 P CA 0.565 63.553 63.100 -0.186 0.000 0.788 55 P CB 0.204 31.759 31.700 -0.242 0.000 1.072 56 H N 0.350 119.477 119.070 0.094 0.000 2.483 56 H HA 0.314 4.869 4.556 -0.001 0.000 0.338 56 H C 0.469 175.849 175.328 0.087 0.000 1.152 56 H CA -0.698 55.424 56.048 0.124 0.000 1.264 56 H CB 1.252 31.150 29.762 0.227 0.000 1.510 56 H HN -0.104 nan 8.280 nan 0.000 0.530 57 R N 2.054 122.677 120.500 0.205 0.000 2.357 57 R HA 0.127 4.467 4.340 -0.001 0.000 0.330 57 R C -0.326 176.057 176.300 0.139 0.000 1.102 57 R CA -0.193 55.993 56.100 0.143 0.000 0.974 57 R CB -0.494 29.886 30.300 0.133 0.000 1.002 57 R HN 0.353 nan 8.270 nan 0.000 0.463 58 I N 4.515 125.140 120.570 0.093 0.000 2.312 58 I HA 0.091 4.260 4.170 -0.001 0.000 0.291 58 I C -0.344 175.773 176.117 -0.000 0.000 1.031 58 I CA -0.406 60.913 61.300 0.032 0.000 1.293 58 I CB 1.162 39.175 38.000 0.021 0.000 1.403 58 I HN 0.309 nan 8.210 nan 0.000 0.484 59 L N 7.459 128.650 121.223 -0.053 0.000 2.265 59 L HA 0.385 4.724 4.340 -0.001 0.000 0.289 59 L C -0.213 176.432 176.870 -0.375 0.000 1.033 59 L CA -0.106 54.652 54.840 -0.137 0.000 0.814 59 L CB 0.765 42.766 42.059 -0.095 0.000 1.203 59 L HN 0.441 nan 8.230 nan 0.000 0.423 60 D N 3.100 123.365 120.400 -0.224 0.000 2.348 60 D HA 0.164 4.804 4.640 -0.001 0.000 0.253 60 D C 0.968 177.084 176.300 -0.308 0.000 1.161 60 D CA 0.382 54.237 54.000 -0.242 0.000 0.876 60 D CB 2.015 42.757 40.800 -0.096 0.000 1.160 60 D HN 0.754 nan 8.370 nan 0.000 0.459 61 G N 3.692 112.173 108.800 -0.532 0.000 2.572 61 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.216 61 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.216 61 G C 1.472 176.338 174.900 -0.056 0.000 1.133 61 G CA 0.432 45.182 45.100 -0.583 0.000 0.791 61 G HN 0.758 nan 8.290 nan 0.000 0.538 62 I N 0.689 121.254 120.570 -0.008 0.000 4.904 62 I HA -0.381 3.789 4.170 -0.001 0.000 0.038 62 I C 0.907 177.057 176.117 0.054 0.000 0.635 62 I CA 2.169 63.503 61.300 0.058 0.000 0.226 62 I CB -0.733 37.343 38.000 0.128 0.000 0.330 62 I HN 0.426 nan 8.210 nan 0.000 0.150 63 D N 1.369 121.820 120.400 0.084 0.000 2.670 63 D HA 0.346 4.985 4.640 -0.001 0.000 0.255 63 D C -0.681 175.586 176.300 -0.056 0.000 1.286 63 D CA -0.120 53.895 54.000 0.025 0.000 0.830 63 D CB 0.050 40.899 40.800 0.081 0.000 1.065 63 D HN 0.311 nan 8.370 nan 0.000 0.486 64 c N 1.271 119.836 118.600 -0.057 0.000 2.345 64 c HA 0.706 5.276 4.570 -0.001 0.000 0.323 64 c C 0.718 174.732 174.090 -0.127 0.000 1.276 64 c CA -0.681 55.550 56.329 -0.163 0.000 1.543 64 c CB 0.805 43.163 42.510 -0.252 0.000 2.211 64 c HN 0.475 nan 8.230 nan 0.000 0.493 65 T N 0.754 115.244 114.554 -0.106 0.000 2.828 65 T HA 0.243 4.593 4.350 -0.001 0.000 0.290 65 T C 1.085 175.602 174.700 -0.305 0.000 1.019 65 T CA -0.509 61.525 62.100 -0.109 0.000 1.031 65 T CB 0.521 69.362 68.868 -0.045 0.000 1.001 65 T HN 0.484 nan 8.240 nan 0.000 0.531 66 L N 1.099 121.953 121.223 -0.616 0.000 2.046 66 L HA -0.024 4.316 4.340 -0.001 0.000 0.208 66 L C 2.234 178.739 176.870 -0.608 0.000 1.077 66 L CA 1.570 55.778 54.840 -1.054 0.000 0.747 66 L CB -0.923 40.326 42.059 -1.351 0.000 0.896 66 L HN 0.725 nan 8.230 nan 0.000 0.432 67 I N -0.145 120.170 120.570 -0.425 0.000 2.286 67 I HA -0.258 3.911 4.170 -0.001 0.000 0.248 67 I C 2.158 178.118 176.117 -0.262 0.000 1.115 67 I CA 1.283 62.374 61.300 -0.348 0.000 1.392 67 I CB -1.485 36.367 38.000 -0.247 0.000 1.065 67 I HN 0.352 nan 8.210 nan 0.000 0.418 68 D N 1.018 121.329 120.400 -0.149 0.000 2.144 68 D HA -0.076 4.563 4.640 -0.001 0.000 0.200 68 D C 2.270 178.482 176.300 -0.147 0.000 0.978 68 D CA 1.410 55.350 54.000 -0.101 0.000 0.833 68 D CB 0.088 40.877 40.800 -0.019 0.000 0.961 68 D HN 0.285 nan 8.370 nan 0.000 0.470 69 A N 0.996 123.684 122.820 -0.219 0.000 1.940 69 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 69 A C 2.202 179.718 177.584 -0.114 0.000 1.176 69 A CA 1.005 52.947 52.037 -0.159 0.000 0.631 69 A CB -0.654 18.157 19.000 -0.315 0.000 0.814 69 A HN 0.243 nan 8.150 nan 0.000 0.446 70 L N -0.322 120.759 121.223 -0.237 0.000 1.988 70 L HA -0.083 4.256 4.340 -0.001 0.000 0.207 70 L C 2.318 179.095 176.870 -0.155 0.000 1.071 70 L CA 1.766 56.447 54.840 -0.265 0.000 0.744 70 L CB -0.388 41.390 42.059 -0.470 0.000 0.893 70 L HN 0.387 nan 8.230 nan 0.000 0.433 71 L N -0.263 120.807 121.223 -0.255 0.000 2.131 71 L HA 0.019 4.359 4.340 -0.001 0.000 0.210 71 L C 1.350 178.178 176.870 -0.071 0.000 1.092 71 L CA 0.879 55.538 54.840 -0.302 0.000 0.759 71 L CB -0.862 40.743 42.059 -0.758 0.000 0.903 71 L HN 0.661 nan 8.230 nan 0.000 0.435 72 G N 0.593 109.398 108.800 0.008 0.000 2.288 72 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.205 72 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.205 72 G C -0.110 174.872 174.900 0.136 0.000 1.071 72 G CA -0.124 45.018 45.100 0.070 0.000 0.788 72 G HN 0.318 nan 8.290 nan 0.000 0.491 73 D N 0.284 120.778 120.400 0.156 0.000 2.533 73 D HA 0.117 4.756 4.640 -0.001 0.000 0.236 73 D C -0.081 176.249 176.300 0.050 0.000 1.137 73 D CA -0.822 53.246 54.000 0.114 0.000 0.867 73 D CB 1.087 41.959 40.800 0.120 0.000 1.170 73 D HN 0.164 nan 8.370 nan 0.000 0.474 74 P HA -0.206 nan 4.420 nan 0.000 0.216 74 P C 1.248 178.611 177.300 0.104 0.000 1.154 74 P CA 1.556 64.701 63.100 0.074 0.000 0.865 74 P CB -0.236 31.512 31.700 0.079 0.000 0.789 75 H N -1.631 117.480 119.070 0.070 0.000 2.546 75 H HA 0.039 4.595 4.556 -0.001 0.000 0.277 75 H C 0.361 175.733 175.328 0.074 0.000 1.004 75 H CA 0.906 57.001 56.048 0.077 0.000 1.231 75 H CB -0.751 29.078 29.762 0.112 0.000 1.382 75 H HN 0.130 nan 8.280 nan 0.000 0.580 76 c N 1.493 119.937 118.600 -0.261 0.000 2.884 76 c HA 0.146 4.715 4.570 -0.001 0.000 0.287 76 c C 1.538 175.679 174.090 0.084 0.000 1.310 76 c CA -0.555 55.721 56.329 -0.088 0.000 1.725 76 c CB -0.344 42.096 42.510 -0.116 0.000 2.060 76 c HN 0.456 nan 8.230 nan 0.000 0.618 77 D N 1.612 122.029 120.400 0.028 0.000 2.309 77 D HA -0.092 4.547 4.640 -0.001 0.000 0.212 77 D C 2.030 178.331 176.300 0.001 0.000 0.968 77 D CA 0.969 54.991 54.000 0.036 0.000 0.882 77 D CB 0.109 40.927 40.800 0.030 0.000 0.918 77 D HN 0.357 nan 8.370 nan 0.000 0.503 78 V N 0.058 119.915 119.914 -0.094 0.000 2.568 78 V HA -0.219 3.900 4.120 -0.001 0.000 0.253 78 V C 1.690 177.596 176.094 -0.314 0.000 1.072 78 V CA 1.140 63.281 62.300 -0.264 0.000 1.084 78 V CB -0.778 30.736 31.823 -0.515 0.000 0.676 78 V HN 0.096 nan 8.190 nan 0.000 0.469 79 F N -0.002 119.959 119.950 0.018 0.000 2.731 79 F HA 0.210 4.737 4.527 -0.001 0.000 0.304 79 F C 1.339 177.199 175.800 0.099 0.000 1.133 79 F CA -0.342 57.697 58.000 0.064 0.000 1.380 79 F CB -0.586 38.462 39.000 0.081 0.000 1.079 79 F HN 0.200 nan 8.300 nan 0.000 0.550 80 Q N 1.146 121.052 119.800 0.177 0.000 2.274 80 Q HA -0.017 4.323 4.340 -0.001 0.000 0.280 80 Q C 0.253 176.356 176.000 0.172 0.000 1.047 80 Q CA 0.132 56.034 55.803 0.164 0.000 0.907 80 Q CB 0.172 28.968 28.738 0.097 0.000 1.171 80 Q HN 0.248 nan 8.270 nan 0.000 0.381 81 N N 0.829 119.656 118.700 0.212 0.000 2.741 81 N HA -0.153 4.586 4.740 -0.001 0.000 0.251 81 N C -0.545 175.079 175.510 0.190 0.000 1.112 81 N CA 0.928 54.088 53.050 0.183 0.000 0.750 81 N CB -0.552 38.004 38.487 0.115 0.000 1.119 81 N HN 0.564 nan 8.380 nan 0.000 0.561 82 E N -0.061 120.307 120.200 0.281 0.000 2.397 82 E HA 0.449 4.798 4.350 -0.001 0.000 0.254 82 E C 0.250 177.050 176.600 0.333 0.000 1.231 82 E CA 0.378 56.970 56.400 0.320 0.000 0.954 82 E CB 0.766 30.740 29.700 0.457 0.000 1.024 82 E HN 0.136 nan 8.360 nan 0.000 0.481 83 T N 0.489 115.235 114.554 0.320 0.000 2.923 83 T HA 0.566 4.915 4.350 -0.001 0.000 0.311 83 T C -1.748 173.100 174.700 0.247 0.000 1.183 83 T CA -0.672 61.475 62.100 0.079 0.000 1.020 83 T CB 0.554 69.422 68.868 0.000 0.000 1.165 83 T HN 0.492 nan 8.240 nan 0.000 0.482 84 W N 1.875 123.219 121.300 0.073 0.000 3.146 84 W HA 0.666 5.326 4.660 -0.001 0.000 0.319 84 W C -0.481 176.060 176.519 0.037 0.000 1.258 84 W CA -0.810 56.569 57.345 0.057 0.000 1.189 84 W CB 0.345 29.857 29.460 0.087 0.000 1.412 84 W HN 0.363 nan 8.180 nan 0.000 0.567 85 D N 0.638 121.161 120.400 0.206 0.000 2.262 85 D HA 0.101 4.741 4.640 -0.001 0.000 0.212 85 D C -0.410 175.947 176.300 0.095 0.000 0.964 85 D CA 0.930 55.019 54.000 0.149 0.000 0.875 85 D CB 0.656 41.581 40.800 0.209 0.000 0.996 85 D HN 0.216 nan 8.370 nan 0.000 0.497 86 L N 0.425 121.702 121.223 0.090 0.000 2.441 86 L HA 0.370 4.709 4.340 -0.001 0.000 0.270 86 L C -1.597 175.255 176.870 -0.030 0.000 0.973 86 L CA -0.806 53.952 54.840 -0.137 0.000 0.842 86 L CB 1.706 43.470 42.059 -0.491 0.000 1.239 86 L HN -0.236 nan 8.230 nan 0.000 0.406 87 F N 5.389 125.113 119.950 -0.376 0.000 2.411 87 F HA 0.627 5.154 4.527 -0.001 0.000 0.350 87 F C -0.399 175.176 175.800 -0.375 0.000 1.114 87 F CA -0.332 57.304 58.000 -0.606 0.000 1.135 87 F CB 1.171 39.487 39.000 -1.139 0.000 1.120 87 F HN 0.231 nan 8.300 nan 0.000 0.495 88 V N 6.124 125.831 119.914 -0.346 0.000 2.370 88 V HA 0.226 4.346 4.120 -0.001 0.000 0.279 88 V C -0.269 175.750 176.094 -0.126 0.000 1.029 88 V CA -0.763 61.431 62.300 -0.176 0.000 0.870 88 V CB 1.238 32.955 31.823 -0.177 0.000 0.984 88 V HN 0.681 nan 8.190 nan 0.000 0.451 89 E N 4.773 124.972 120.200 -0.001 0.000 2.227 89 E HA 0.432 4.782 4.350 -0.001 0.000 0.282 89 E C -0.549 176.038 176.600 -0.021 0.000 1.015 89 E CA -0.803 55.606 56.400 0.015 0.000 0.823 89 E CB 1.371 31.085 29.700 0.023 0.000 1.081 89 E HN 0.429 nan 8.360 nan 0.000 0.396 90 R N 0.942 121.430 120.500 -0.021 0.000 2.486 90 R HA 0.146 4.485 4.340 -0.001 0.000 0.286 90 R C 1.048 177.353 176.300 0.009 0.000 0.999 90 R CA -0.266 55.828 56.100 -0.009 0.000 0.993 90 R CB 1.190 31.488 30.300 -0.003 0.000 1.084 90 R HN 0.624 nan 8.270 nan 0.000 0.487 91 S N 1.065 116.772 115.700 0.012 0.000 2.489 91 S HA -0.130 4.340 4.470 -0.001 0.000 0.228 91 S C 1.304 175.927 174.600 0.039 0.000 0.995 91 S CA 0.674 58.885 58.200 0.018 0.000 0.934 91 S CB -0.125 63.082 63.200 0.011 0.000 0.771 91 S HN 0.667 nan 8.310 nan 0.000 0.522 92 K N 1.808 122.240 120.400 0.054 0.000 2.442 92 K HA 0.260 4.580 4.320 -0.001 0.000 0.198 92 K C 0.795 177.487 176.600 0.153 0.000 1.042 92 K CA 0.590 56.934 56.287 0.095 0.000 0.958 92 K CB -0.501 32.055 32.500 0.094 0.000 0.766 92 K HN 0.350 nan 8.250 nan 0.000 0.474 93 A N 1.789 124.666 122.820 0.095 0.000 2.511 93 A HA 0.350 4.670 4.320 -0.001 0.000 0.242 93 A C -0.157 177.498 177.584 0.118 0.000 1.069 93 A CA -0.364 51.708 52.037 0.057 0.000 0.763 93 A CB -0.361 18.641 19.000 0.004 0.000 1.001 93 A HN 0.454 nan 8.150 nan 0.000 0.498 94 F N 0.092 120.100 119.950 0.097 0.000 2.640 94 F HA 0.829 5.356 4.527 -0.001 0.000 0.324 94 F C 0.019 175.912 175.800 0.155 0.000 1.077 94 F CA -0.928 57.108 58.000 0.061 0.000 0.965 94 F CB 1.222 40.209 39.000 -0.022 0.000 1.351 94 F HN 0.405 nan 8.300 nan 0.000 0.487 95 S N 0.647 116.527 115.700 0.301 0.000 2.621 95 S HA 0.487 4.956 4.470 -0.001 0.000 0.302 95 S C -0.966 173.859 174.600 0.375 0.000 1.093 95 S CA -0.854 57.528 58.200 0.303 0.000 1.017 95 S CB 1.520 64.883 63.200 0.272 0.000 1.077 95 S HN 0.792 nan 8.310 nan 0.000 0.517 96 N N 0.162 119.061 118.700 0.333 0.000 2.666 96 N HA 0.293 5.033 4.740 -0.001 0.000 0.253 96 N C -1.491 174.112 175.510 0.155 0.000 1.621 96 N CA 0.034 53.232 53.050 0.245 0.000 0.785 96 N CB 0.930 39.594 38.487 0.296 0.000 1.332 96 N HN 0.683 nan 8.380 nan 0.000 0.514 97 c N 0.162 118.827 118.600 0.108 0.000 3.251 97 c HA 0.428 4.998 4.570 -0.001 0.000 0.376 97 c C -0.882 173.218 174.090 0.018 0.000 1.791 97 c CA -0.523 55.777 56.329 -0.047 0.000 1.163 97 c CB 0.216 42.540 42.510 -0.310 0.000 2.128 97 c HN 0.454 nan 8.230 nan 0.000 0.429 98 Y N 3.580 123.753 120.300 -0.212 0.000 2.717 98 Y HA 0.236 4.786 4.550 -0.001 0.000 0.330 98 Y C -1.571 174.466 175.900 0.228 0.000 1.217 98 Y CA -0.211 57.908 58.100 0.031 0.000 1.506 98 Y CB 0.594 39.090 38.460 0.060 0.000 1.268 98 Y HN 0.408 nan 8.280 nan 0.000 0.561 99 P HA -0.032 nan 4.420 nan 0.000 0.261 99 P C -1.532 175.942 177.300 0.291 0.000 1.203 99 P CA 0.700 63.847 63.100 0.079 0.000 0.767 99 P CB -0.185 31.446 31.700 -0.114 0.000 0.785 100 Y N 1.449 121.846 120.300 0.162 0.000 2.633 100 Y HA 0.785 5.335 4.550 -0.001 0.000 0.339 100 Y C -0.616 175.311 175.900 0.044 0.000 1.045 100 Y CA -1.376 56.798 58.100 0.123 0.000 1.098 100 Y CB 1.548 40.040 38.460 0.054 0.000 1.296 100 Y HN 0.321 nan 8.280 nan 0.000 0.494 101 D N -0.275 120.173 120.400 0.080 0.000 2.661 101 D HA 0.454 5.094 4.640 -0.001 0.000 0.228 101 D C -1.765 174.587 176.300 0.087 0.000 1.183 101 D CA -0.676 53.295 54.000 -0.049 0.000 0.844 101 D CB 2.444 43.208 40.800 -0.059 0.000 1.555 101 D HN 0.529 nan 8.370 nan 0.000 0.453 102 V N 1.857 121.821 119.914 0.083 0.000 2.305 102 V HA 0.325 4.444 4.120 -0.001 0.000 0.275 102 V C -2.251 173.833 176.094 -0.017 0.000 1.020 102 V CA -1.364 60.962 62.300 0.043 0.000 0.811 102 V CB 1.137 33.078 31.823 0.197 0.000 1.031 102 V HN 0.470 nan 8.190 nan 0.000 0.439 103 P HA 0.079 nan 4.420 nan 0.000 0.267 103 P C 0.115 177.392 177.300 -0.038 0.000 1.209 103 P CA 0.559 63.604 63.100 -0.091 0.000 0.763 103 P CB 0.576 32.194 31.700 -0.137 0.000 0.816 104 D N 1.983 122.403 120.400 0.033 0.000 2.699 104 D HA -0.268 4.371 4.640 -0.001 0.000 0.239 104 D C 0.464 176.824 176.300 0.100 0.000 1.136 104 D CA 0.482 54.530 54.000 0.081 0.000 0.668 104 D CB -1.659 39.206 40.800 0.107 0.000 1.060 104 D HN 0.477 nan 8.370 nan 0.000 0.429 105 Y N 0.272 120.548 120.300 -0.039 0.000 2.102 105 Y HA -0.301 4.249 4.550 -0.001 0.000 0.280 105 Y C 2.270 178.125 175.900 -0.075 0.000 1.178 105 Y CA 3.223 61.285 58.100 -0.062 0.000 1.146 105 Y CB -0.585 37.833 38.460 -0.070 0.000 0.968 105 Y HN 0.287 nan 8.280 nan 0.000 0.504 106 A N -1.079 121.819 122.820 0.131 0.000 1.940 106 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 106 A C 2.381 179.922 177.584 -0.071 0.000 1.176 106 A CA 2.080 54.141 52.037 0.040 0.000 0.631 106 A CB -1.033 18.006 19.000 0.066 0.000 0.814 106 A HN 0.513 nan 8.150 nan 0.000 0.446 107 S N -0.530 115.144 115.700 -0.044 0.000 2.387 107 S HA 0.018 4.487 4.470 -0.001 0.000 0.226 107 S C 1.815 176.241 174.600 -0.290 0.000 1.026 107 S CA 0.827 58.975 58.200 -0.085 0.000 0.972 107 S CB -0.296 62.946 63.200 0.070 0.000 0.814 107 S HN 0.511 nan 8.310 nan 0.000 0.477 108 L N 1.530 122.534 121.223 -0.366 0.000 2.056 108 L HA -0.046 4.294 4.340 -0.001 0.000 0.207 108 L C 2.662 179.207 176.870 -0.542 0.000 1.078 108 L CA 1.349 55.828 54.840 -0.602 0.000 0.749 108 L CB -0.375 41.376 42.059 -0.514 0.000 0.901 108 L HN 0.291 nan 8.230 nan 0.000 0.433 109 R N -0.898 119.280 120.500 -0.537 0.000 2.096 109 R HA -0.195 4.145 4.340 -0.001 0.000 0.235 109 R C 2.509 178.615 176.300 -0.322 0.000 1.127 109 R CA 1.807 57.621 56.100 -0.476 0.000 0.968 109 R CB -0.131 29.904 30.300 -0.442 0.000 0.861 109 R HN 0.276 nan 8.270 nan 0.000 0.440 110 S N 0.535 116.081 115.700 -0.257 0.000 2.345 110 S HA -0.119 4.350 4.470 -0.001 0.000 0.220 110 S C 1.972 176.456 174.600 -0.192 0.000 1.031 110 S CA 1.402 59.495 58.200 -0.178 0.000 0.996 110 S CB -0.218 62.906 63.200 -0.127 0.000 0.882 110 S HN 0.414 nan 8.310 nan 0.000 0.445 111 L N 0.478 121.530 121.223 -0.285 0.000 2.217 111 L HA 0.225 4.565 4.340 -0.001 0.000 0.211 111 L C 2.150 178.875 176.870 -0.242 0.000 1.107 111 L CA 1.159 55.834 54.840 -0.275 0.000 0.783 111 L CB -0.935 40.871 42.059 -0.422 0.000 0.919 111 L HN 0.147 nan 8.230 nan 0.000 0.442 112 V N 0.949 120.693 119.914 -0.284 0.000 2.307 112 V HA -0.186 3.934 4.120 -0.001 0.000 0.245 112 V C 3.069 179.165 176.094 0.004 0.000 1.045 112 V CA 1.716 63.903 62.300 -0.188 0.000 1.024 112 V CB -1.093 30.553 31.823 -0.295 0.000 0.651 112 V HN 0.609 nan 8.190 nan 0.000 0.449 113 A N -0.114 122.690 122.820 -0.026 0.000 1.948 113 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 113 A C 2.432 180.146 177.584 0.217 0.000 1.177 113 A CA 2.441 54.567 52.037 0.149 0.000 0.636 113 A CB -0.633 18.347 19.000 -0.034 0.000 0.815 113 A HN 0.553 nan 8.150 nan 0.000 0.449 114 S N -0.731 114.998 115.700 0.049 0.000 2.406 114 S HA -0.088 4.382 4.470 -0.001 0.000 0.228 114 S C 2.206 176.781 174.600 -0.041 0.000 1.020 114 S CA 1.106 59.317 58.200 0.018 0.000 0.965 114 S CB -0.292 62.898 63.200 -0.017 0.000 0.798 114 S HN 0.643 nan 8.310 nan 0.000 0.488 115 S N 0.511 116.165 115.700 -0.077 0.000 2.368 115 S HA 0.023 4.493 4.470 -0.001 0.000 0.225 115 S C 1.775 176.199 174.600 -0.295 0.000 1.030 115 S CA 1.527 59.644 58.200 -0.139 0.000 0.999 115 S CB -0.740 62.389 63.200 -0.118 0.000 0.844 115 S HN 0.844 nan 8.310 nan 0.000 0.459 116 G N -0.290 108.212 108.800 -0.496 0.000 2.179 116 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.260 116 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.260 116 G C 0.305 174.320 174.900 -1.475 0.000 0.977 116 G CA 0.804 45.110 45.100 -1.323 0.000 0.641 116 G HN 0.833 nan 8.290 nan 0.000 0.533 117 T N -0.964 113.119 114.554 -0.785 0.000 2.906 117 T HA 0.629 4.978 4.350 -0.001 0.000 0.295 117 T C -0.080 174.576 174.700 -0.072 0.000 1.061 117 T CA -0.511 61.335 62.100 -0.422 0.000 1.000 117 T CB 1.337 70.083 68.868 -0.205 0.000 1.103 117 T HN 0.343 nan 8.240 nan 0.000 0.486 118 L N 2.724 124.048 121.223 0.168 0.000 3.014 118 L HA 0.455 4.795 4.340 -0.001 0.000 0.263 118 L C 0.415 177.531 176.870 0.410 0.000 1.207 118 L CA 0.163 55.232 54.840 0.381 0.000 1.017 118 L CB -0.162 42.155 42.059 0.430 0.000 1.360 118 L HN 0.697 nan 8.230 nan 0.000 0.560 119 E N 0.167 120.505 120.200 0.230 0.000 2.493 119 E HA -0.010 4.339 4.350 -0.001 0.000 0.255 119 E C -0.787 175.884 176.600 0.118 0.000 0.999 119 E CA 0.531 57.012 56.400 0.136 0.000 0.934 119 E CB 0.306 30.023 29.700 0.028 0.000 0.940 119 E HN 0.058 nan 8.360 nan 0.000 0.473 120 F N 4.506 124.358 119.950 -0.163 0.000 2.480 120 F HA 0.415 4.941 4.527 -0.001 0.000 0.329 120 F C -0.950 174.621 175.800 -0.382 0.000 1.091 120 F CA -1.175 56.568 58.000 -0.428 0.000 0.972 120 F CB 0.853 39.559 39.000 -0.490 0.000 1.150 120 F HN 0.228 nan 8.300 nan 0.000 0.467 121 I N 4.364 124.223 120.570 -1.186 0.000 2.389 121 I HA 0.229 4.398 4.170 -0.001 0.000 0.288 121 I C -0.182 175.326 176.117 -1.014 0.000 0.999 121 I CA -0.543 60.185 61.300 -0.954 0.000 1.129 121 I CB 1.353 38.619 38.000 -1.223 0.000 1.288 121 I HN 0.500 nan 8.210 nan 0.000 0.444 122 T N 6.243 120.522 114.554 -0.457 0.000 2.832 122 T HA 0.299 4.648 4.350 -0.001 0.000 0.296 122 T C 0.243 174.860 174.700 -0.138 0.000 0.968 122 T CA -0.402 61.571 62.100 -0.213 0.000 1.107 122 T CB 0.926 69.822 68.868 0.048 0.000 0.916 122 T HN 0.424 nan 8.240 nan 0.000 0.517 123 E N 1.062 121.246 120.200 -0.027 0.000 2.212 123 E HA 0.468 4.817 4.350 -0.001 0.000 0.270 123 E C 0.416 177.004 176.600 -0.020 0.000 0.956 123 E CA -0.913 55.453 56.400 -0.057 0.000 0.825 123 E CB 1.335 30.960 29.700 -0.124 0.000 1.167 123 E HN 0.709 nan 8.360 nan 0.000 0.400 124 G N 2.619 111.349 108.800 -0.118 0.000 2.985 124 G HA2 0.169 4.128 3.960 -0.001 0.000 0.282 124 G HA3 0.169 4.128 3.960 -0.001 0.000 0.282 124 G C -0.581 174.217 174.900 -0.169 0.000 0.791 124 G CA -0.219 44.837 45.100 -0.074 0.000 1.934 124 G HN 0.260 nan 8.290 nan 0.000 0.563 125 F N 1.053 120.972 119.950 -0.051 0.000 2.429 125 F HA 0.286 4.813 4.527 -0.001 0.000 0.348 125 F C 1.124 176.647 175.800 -0.463 0.000 1.109 125 F CA 0.200 58.037 58.000 -0.271 0.000 1.232 125 F CB 1.577 40.472 39.000 -0.175 0.000 1.157 125 F HN 0.082 nan 8.300 nan 0.000 0.564 126 T N 2.776 117.062 114.554 -0.446 0.000 2.821 126 T HA 0.187 4.536 4.350 -0.001 0.000 0.307 126 T C -1.029 173.321 174.700 -0.583 0.000 1.034 126 T CA -0.484 61.380 62.100 -0.394 0.000 0.953 126 T CB -0.036 68.701 68.868 -0.218 0.000 0.968 126 T HN 0.373 nan 8.240 nan 0.000 0.462 127 W N 2.701 124.030 121.300 0.048 0.000 2.367 127 W HA 0.353 5.013 4.660 -0.001 0.000 0.329 127 W C 0.362 176.857 176.519 -0.040 0.000 1.066 127 W CA -0.783 56.558 57.345 -0.007 0.000 1.435 127 W CB 0.372 29.820 29.460 -0.020 0.000 1.296 127 W HN 0.374 nan 8.180 nan 0.000 0.401 128 T N 2.665 117.256 114.554 0.062 0.000 2.728 128 T HA 0.433 4.783 4.350 -0.001 0.000 0.296 128 T C 0.892 175.588 174.700 -0.006 0.000 0.940 128 T CA 0.476 62.585 62.100 0.014 0.000 1.013 128 T CB 0.832 69.689 68.868 -0.019 0.000 0.912 128 T HN 0.828 nan 8.240 nan 0.000 0.484 129 G N 2.298 111.087 108.800 -0.018 0.000 2.134 129 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.209 129 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.209 129 G C 0.021 174.857 174.900 -0.107 0.000 0.993 129 G CA -0.070 45.003 45.100 -0.046 0.000 0.669 129 G HN 1.164 nan 8.290 nan 0.000 0.519 130 V N -3.152 116.694 119.914 -0.114 0.000 3.007 130 V HA 0.898 5.017 4.120 -0.001 0.000 0.311 130 V C 0.191 176.239 176.094 -0.077 0.000 1.120 130 V CA -0.575 61.611 62.300 -0.190 0.000 0.980 130 V CB 1.740 33.327 31.823 -0.393 0.000 1.033 130 V HN 0.376 nan 8.190 nan 0.000 0.429 131 T N 3.185 117.695 114.554 -0.073 0.000 2.749 131 T HA 0.374 4.724 4.350 -0.001 0.000 0.295 131 T C 0.024 174.686 174.700 -0.064 0.000 0.936 131 T CA -0.044 62.020 62.100 -0.060 0.000 1.060 131 T CB 0.703 69.520 68.868 -0.084 0.000 0.904 131 T HN 0.803 nan 8.240 nan 0.000 0.500 132 Q N 1.913 121.699 119.800 -0.025 0.000 2.308 132 Q HA 0.230 4.569 4.340 -0.001 0.000 0.207 132 Q C 0.422 176.394 176.000 -0.047 0.000 1.035 132 Q CA -0.725 55.070 55.803 -0.013 0.000 1.008 132 Q CB 0.254 29.032 28.738 0.068 0.000 1.168 132 Q HN 0.643 nan 8.270 nan 0.000 0.565 133 N N -1.045 117.643 118.700 -0.020 0.000 2.693 133 N HA -0.168 4.572 4.740 -0.001 0.000 0.249 133 N C -0.372 175.083 175.510 -0.092 0.000 1.119 133 N CA 0.762 53.802 53.050 -0.017 0.000 0.717 133 N CB -1.342 37.152 38.487 0.012 0.000 1.071 133 N HN 0.681 nan 8.380 nan 0.000 0.555 134 G N -1.287 107.389 108.800 -0.207 0.000 2.559 134 G HA2 0.463 4.422 3.960 -0.001 0.000 0.235 134 G HA3 0.463 4.422 3.960 -0.001 0.000 0.235 134 G C 0.716 175.455 174.900 -0.268 0.000 1.266 134 G CA 0.259 45.109 45.100 -0.416 0.000 0.847 134 G HN 0.457 nan 8.290 nan 0.000 0.583 135 G N -1.527 107.133 108.800 -0.233 0.000 2.827 135 G HA2 0.675 4.634 3.960 -0.001 0.000 0.296 135 G HA3 0.675 4.634 3.960 -0.001 0.000 0.296 135 G C -1.154 173.808 174.900 0.102 0.000 1.362 135 G CA 0.267 45.390 45.100 0.039 0.000 0.809 135 G HN 1.256 nan 8.290 nan 0.000 0.522 136 S N -1.755 114.095 115.700 0.251 0.000 2.550 136 S HA 0.341 4.810 4.470 -0.001 0.000 0.270 136 S C 0.153 174.874 174.600 0.203 0.000 1.145 136 S CA -0.553 57.824 58.200 0.296 0.000 0.852 136 S CB 1.832 65.414 63.200 0.636 0.000 1.119 136 S HN 0.526 nan 8.310 nan 0.000 0.465 137 N N 1.932 120.717 118.700 0.141 0.000 2.512 137 N HA 0.154 4.893 4.740 -0.001 0.000 0.183 137 N C 1.374 176.927 175.510 0.072 0.000 1.073 137 N CA 1.030 54.132 53.050 0.086 0.000 0.911 137 N CB 0.012 38.534 38.487 0.057 0.000 0.964 137 N HN 0.637 nan 8.380 nan 0.000 0.447 138 A N -1.199 121.676 122.820 0.092 0.000 2.235 138 A HA 0.109 4.429 4.320 -0.001 0.000 0.208 138 A C 0.733 178.348 177.584 0.052 0.000 1.172 138 A CA 0.211 52.261 52.037 0.022 0.000 0.786 138 A CB -0.264 18.690 19.000 -0.076 0.000 0.804 138 A HN 0.389 nan 8.150 nan 0.000 0.479 139 c N 1.733 120.388 118.600 0.092 0.000 3.498 139 c HA 0.382 4.951 4.570 -0.001 0.000 0.218 139 c C -0.582 173.544 174.090 0.060 0.000 1.284 139 c CA -1.274 55.079 56.329 0.040 0.000 1.343 139 c CB -0.827 41.665 42.510 -0.030 0.000 1.825 139 c HN 0.293 nan 8.230 nan 0.000 0.518 140 K N 2.422 122.857 120.400 0.059 0.000 2.326 140 K HA 0.232 4.551 4.320 -0.001 0.000 0.275 140 K C -0.019 176.617 176.600 0.060 0.000 1.018 140 K CA 0.183 56.506 56.287 0.060 0.000 0.962 140 K CB 0.838 33.369 32.500 0.052 0.000 0.953 140 K HN 0.674 nan 8.250 nan 0.000 0.475 141 R N 1.035 121.571 120.500 0.059 0.000 2.371 141 R HA 0.315 4.654 4.340 -0.001 0.000 0.312 141 R C 0.245 176.576 176.300 0.051 0.000 0.980 141 R CA 0.329 56.464 56.100 0.058 0.000 0.867 141 R CB 0.567 30.903 30.300 0.060 0.000 1.163 141 R HN 0.896 nan 8.270 nan 0.000 0.492 142 G N 4.918 113.748 108.800 0.050 0.000 2.528 142 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.262 142 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.262 142 G C -1.403 173.519 174.900 0.038 0.000 1.200 142 G CA -0.039 45.086 45.100 0.042 0.000 0.951 142 G HN 0.534 nan 8.290 nan 0.000 0.566 143 P HA 0.185 nan 4.420 nan 0.000 0.227 143 P C 1.217 178.535 177.300 0.030 0.000 1.161 143 P CA 1.820 64.937 63.100 0.028 0.000 0.788 143 P CB -0.193 31.521 31.700 0.023 0.000 0.822 144 G N 0.739 109.558 108.800 0.032 0.000 2.562 144 G HA2 0.363 4.323 3.960 -0.001 0.000 0.275 144 G HA3 0.363 4.323 3.960 -0.001 0.000 0.275 144 G C -0.078 174.848 174.900 0.042 0.000 1.196 144 G CA -0.167 44.953 45.100 0.032 0.000 0.908 144 G HN 0.263 nan 8.290 nan 0.000 0.524 145 S N -0.988 114.737 115.700 0.043 0.000 2.632 145 S HA 0.822 5.292 4.470 -0.001 0.000 0.267 145 S C 0.447 175.093 174.600 0.077 0.000 1.276 145 S CA 0.099 58.337 58.200 0.062 0.000 0.998 145 S CB 1.665 64.898 63.200 0.055 0.000 0.953 145 S HN 1.469 nan 8.310 nan 0.000 0.547 146 G N -0.210 108.661 108.800 0.118 0.000 2.664 146 G HA2 0.661 4.620 3.960 -0.001 0.000 0.303 146 G HA3 0.661 4.620 3.960 -0.001 0.000 0.303 146 G C -1.823 173.233 174.900 0.261 0.000 1.243 146 G CA -0.626 44.561 45.100 0.145 0.000 0.826 146 G HN 0.732 nan 8.290 nan 0.000 0.498 147 F N -1.672 118.258 119.950 -0.033 0.000 2.877 147 F HA 0.643 5.170 4.527 -0.001 0.000 0.319 147 F C -1.184 174.525 175.800 -0.152 0.000 1.174 147 F CA -1.686 56.238 58.000 -0.127 0.000 0.903 147 F CB 0.892 39.920 39.000 0.046 0.000 1.357 147 F HN 0.437 nan 8.300 nan 0.000 0.472 148 F N 2.191 121.930 119.950 -0.351 0.000 2.602 148 F HA 0.105 4.632 4.527 -0.001 0.000 0.385 148 F C 1.684 177.473 175.800 -0.019 0.000 1.063 148 F CA 0.789 58.652 58.000 -0.228 0.000 1.233 148 F CB 0.344 39.095 39.000 -0.415 0.000 1.067 148 F HN 0.455 nan 8.300 nan 0.000 0.564 149 S N 1.638 117.413 115.700 0.125 0.000 2.419 149 S HA -0.215 4.255 4.470 -0.001 0.000 0.235 149 S C 1.678 176.292 174.600 0.024 0.000 1.019 149 S CA 0.911 59.157 58.200 0.078 0.000 0.982 149 S CB -0.232 62.987 63.200 0.032 0.000 0.789 149 S HN 0.626 nan 8.310 nan 0.000 0.490 150 R N 0.285 120.767 120.500 -0.031 0.000 2.334 150 R HA 0.510 4.849 4.340 -0.001 0.000 0.216 150 R C -0.185 176.150 176.300 0.058 0.000 0.905 150 R CA 0.053 56.045 56.100 -0.181 0.000 1.064 150 R CB -0.041 30.028 30.300 -0.384 0.000 1.046 150 R HN 0.422 nan 8.270 nan 0.000 0.508 151 L N -0.711 120.628 121.223 0.193 0.000 2.319 151 L HA 0.434 4.774 4.340 -0.001 0.000 0.267 151 L C -0.489 176.571 176.870 0.316 0.000 1.011 151 L CA -0.876 54.125 54.840 0.268 0.000 0.818 151 L CB 2.192 44.435 42.059 0.305 0.000 1.316 151 L HN 0.040 nan 8.230 nan 0.000 0.432 152 N N 0.704 119.519 118.700 0.192 0.000 2.531 152 N HA 0.169 4.909 4.740 -0.001 0.000 0.268 152 N C -1.399 174.113 175.510 0.004 0.000 1.023 152 N CA -0.656 52.452 53.050 0.096 0.000 0.896 152 N CB 1.087 39.592 38.487 0.030 0.000 1.233 152 N HN 0.464 nan 8.380 nan 0.000 0.512 153 W N 6.586 127.710 121.300 -0.293 0.000 2.485 153 W HA 0.312 4.971 4.660 -0.001 0.000 0.315 153 W C -1.489 174.870 176.519 -0.266 0.000 1.304 153 W CA -0.710 56.391 57.345 -0.408 0.000 1.345 153 W CB 0.076 29.039 29.460 -0.828 0.000 1.368 153 W HN 0.360 nan 8.180 nan 0.000 0.497 154 L N 6.698 128.055 121.223 0.224 0.000 2.275 154 L HA 0.409 4.748 4.340 -0.001 0.000 0.288 154 L C 0.882 177.954 176.870 0.338 0.000 1.046 154 L CA -0.177 54.726 54.840 0.104 0.000 0.805 154 L CB 1.063 43.092 42.059 -0.050 0.000 1.193 154 L HN 0.413 nan 8.230 nan 0.000 0.426 155 T N -0.160 114.456 114.554 0.104 0.000 2.883 155 T HA 0.586 4.936 4.350 -0.001 0.000 0.284 155 T C -0.270 174.528 174.700 0.164 0.000 1.041 155 T CA -1.195 60.965 62.100 0.100 0.000 1.007 155 T CB 1.328 70.027 68.868 -0.283 0.000 1.220 155 T HN 0.484 nan 8.240 nan 0.000 0.552 156 K N 0.422 120.919 120.400 0.163 0.000 2.326 156 K HA 0.440 4.760 4.320 -0.001 0.000 0.275 156 K C -0.511 176.101 176.600 0.020 0.000 1.018 156 K CA -0.416 55.968 56.287 0.162 0.000 0.962 156 K CB 0.450 33.030 32.500 0.134 0.000 0.953 156 K HN 0.335 nan 8.250 nan 0.000 0.475 157 S N 1.823 117.523 115.700 -0.000 0.000 2.457 157 S HA 0.416 4.885 4.470 -0.001 0.000 0.289 157 S C 0.788 175.387 174.600 -0.003 0.000 1.163 157 S CA 0.141 58.331 58.200 -0.017 0.000 1.078 157 S CB 0.931 64.114 63.200 -0.029 0.000 0.987 157 S HN 1.001 nan 8.310 nan 0.000 0.482 158 G N 3.668 112.461 108.800 -0.011 0.000 2.793 158 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.334 158 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.334 158 G C 0.832 175.733 174.900 0.001 0.000 1.186 158 G CA 0.895 45.991 45.100 -0.006 0.000 0.960 158 G HN 1.378 nan 8.290 nan 0.000 0.562 159 S N -1.431 114.277 115.700 0.013 0.000 2.780 159 S HA 0.606 5.076 4.470 -0.001 0.000 0.248 159 S C 0.298 174.924 174.600 0.043 0.000 1.036 159 S CA 1.162 59.374 58.200 0.020 0.000 1.061 159 S CB 1.159 64.368 63.200 0.014 0.000 1.037 159 S HN 1.296 nan 8.310 nan 0.000 0.584 160 T N 0.740 115.330 114.554 0.061 0.000 2.868 160 T HA 0.588 4.937 4.350 -0.001 0.000 0.306 160 T C -2.574 172.222 174.700 0.160 0.000 1.224 160 T CA -0.447 61.714 62.100 0.100 0.000 1.012 160 T CB 1.686 70.596 68.868 0.070 0.000 1.221 160 T HN 0.246 nan 8.240 nan 0.000 0.499 161 Y N 4.497 124.823 120.300 0.044 0.000 2.326 161 Y HA 0.563 5.113 4.550 -0.001 0.000 0.329 161 Y C -2.402 173.533 175.900 0.059 0.000 0.973 161 Y CA -1.961 56.176 58.100 0.063 0.000 1.162 161 Y CB 1.753 40.270 38.460 0.096 0.000 1.147 161 Y HN 0.419 nan 8.280 nan 0.000 0.456 162 P HA 0.180 nan 4.420 nan 0.000 0.277 162 P C -0.919 176.486 177.300 0.175 0.000 1.271 162 P CA -0.332 62.838 63.100 0.118 0.000 0.795 162 P CB 1.647 33.365 31.700 0.030 0.000 1.101 163 V N 1.879 121.864 119.914 0.118 0.000 2.387 163 V HA -0.004 4.116 4.120 -0.001 0.000 0.260 163 V C 0.760 176.910 176.094 0.094 0.000 1.054 163 V CA -0.192 62.176 62.300 0.114 0.000 0.967 163 V CB -0.461 31.404 31.823 0.070 0.000 1.036 163 V HN 0.325 nan 8.190 nan 0.000 0.481 164 L N 5.111 126.411 121.223 0.129 0.000 2.456 164 L HA 0.277 4.617 4.340 -0.001 0.000 0.272 164 L C 0.411 177.341 176.870 0.099 0.000 1.189 164 L CA 0.548 55.471 54.840 0.139 0.000 0.846 164 L CB 0.147 42.357 42.059 0.250 0.000 1.111 164 L HN 0.798 nan 8.230 nan 0.000 0.475 165 N N 2.224 120.959 118.700 0.059 0.000 2.701 165 N HA 0.450 5.190 4.740 -0.001 0.000 0.258 165 N C -1.326 174.175 175.510 -0.016 0.000 1.262 165 N CA -0.454 52.607 53.050 0.018 0.000 0.780 165 N CB 0.900 39.389 38.487 0.003 0.000 1.380 165 N HN 0.303 nan 8.380 nan 0.000 0.548 166 V N -0.472 119.428 119.914 -0.023 0.000 3.046 166 V HA 0.842 4.961 4.120 -0.001 0.000 0.316 166 V C -0.119 175.954 176.094 -0.036 0.000 1.104 166 V CA -0.447 61.807 62.300 -0.078 0.000 1.006 166 V CB 1.762 33.461 31.823 -0.206 0.000 1.058 166 V HN 0.359 nan 8.190 nan 0.000 0.440 167 T N 3.559 118.081 114.554 -0.054 0.000 2.900 167 T HA 0.726 5.076 4.350 -0.001 0.000 0.295 167 T C -0.986 173.661 174.700 -0.088 0.000 1.044 167 T CA -0.209 61.861 62.100 -0.050 0.000 0.995 167 T CB 1.476 70.307 68.868 -0.061 0.000 1.072 167 T HN 0.933 nan 8.240 nan 0.000 0.473 168 M N 4.146 123.700 119.600 -0.077 0.000 2.122 168 M HA 0.453 4.933 4.480 -0.001 0.000 0.269 168 M C -2.903 173.364 176.300 -0.054 0.000 0.954 168 M CA -2.176 53.044 55.300 -0.132 0.000 0.998 168 M CB 1.528 34.010 32.600 -0.196 0.000 1.755 168 M HN 0.156 nan 8.290 nan 0.000 0.459 169 P HA 0.248 nan 4.420 nan 0.000 0.275 169 P C -0.986 176.283 177.300 -0.052 0.000 1.228 169 P CA -0.215 62.855 63.100 -0.050 0.000 0.786 169 P CB 0.493 32.156 31.700 -0.062 0.000 0.927 170 N N 2.251 120.913 118.700 -0.063 0.000 2.645 170 N HA 0.110 4.850 4.740 -0.001 0.000 0.233 170 N C 0.056 175.470 175.510 -0.160 0.000 1.058 170 N CA 0.147 53.117 53.050 -0.133 0.000 0.942 170 N CB -0.849 37.554 38.487 -0.139 0.000 1.210 170 N HN 0.271 nan 8.380 nan 0.000 0.512 171 N N 1.134 119.734 118.700 -0.168 0.000 2.299 171 N HA 0.048 4.787 4.740 -0.001 0.000 0.187 171 N C -0.480 174.919 175.510 -0.186 0.000 1.099 171 N CA -0.147 52.818 53.050 -0.142 0.000 0.867 171 N CB 0.543 38.972 38.487 -0.096 0.000 0.974 171 N HN 0.541 nan 8.380 nan 0.000 0.477 172 D N 0.459 120.664 120.400 -0.326 0.000 2.447 172 D HA 0.018 4.658 4.640 -0.001 0.000 0.265 172 D C 0.514 176.573 176.300 -0.403 0.000 1.250 172 D CA 0.076 53.823 54.000 -0.421 0.000 1.046 172 D CB 0.382 40.640 40.800 -0.903 0.000 1.095 172 D HN 0.264 nan 8.370 nan 0.000 0.555 173 N N -0.109 118.411 118.700 -0.301 0.000 2.238 173 N HA 0.033 4.773 4.740 -0.001 0.000 0.222 173 N C -0.469 175.008 175.510 -0.054 0.000 1.133 173 N CA -0.264 52.712 53.050 -0.124 0.000 0.854 173 N CB -0.022 38.466 38.487 0.002 0.000 1.041 173 N HN 0.248 nan 8.380 nan 0.000 0.510 174 F N -1.055 118.860 119.950 -0.058 0.000 2.611 174 F HA 0.632 5.158 4.527 -0.001 0.000 0.324 174 F C -0.516 175.231 175.800 -0.088 0.000 1.061 174 F CA -1.565 56.401 58.000 -0.058 0.000 0.954 174 F CB 0.428 39.400 39.000 -0.047 0.000 1.301 174 F HN -0.355 nan 8.300 nan 0.000 0.482 175 D N 1.220 121.720 120.400 0.167 0.000 2.345 175 D HA 0.271 4.911 4.640 -0.001 0.000 0.247 175 D C -0.757 175.617 176.300 0.122 0.000 1.108 175 D CA -0.079 53.967 54.000 0.076 0.000 0.894 175 D CB 1.245 42.101 40.800 0.092 0.000 1.203 175 D HN 0.489 nan 8.370 nan 0.000 0.430 176 K N 1.293 121.659 120.400 -0.056 0.000 2.274 176 K HA 0.403 4.722 4.320 -0.001 0.000 0.262 176 K C -0.670 175.900 176.600 -0.049 0.000 0.961 176 K CA -0.988 55.178 56.287 -0.201 0.000 0.833 176 K CB 1.999 34.107 32.500 -0.654 0.000 1.102 176 K HN 0.185 nan 8.250 nan 0.000 0.436 177 L N 3.961 125.236 121.223 0.087 0.000 2.264 177 L HA 0.337 4.676 4.340 -0.001 0.000 0.289 177 L C -1.528 175.499 176.870 0.262 0.000 1.044 177 L CA -0.126 54.848 54.840 0.223 0.000 0.807 177 L CB 0.145 42.350 42.059 0.243 0.000 1.192 177 L HN 0.433 nan 8.230 nan 0.000 0.425 178 Y N 5.745 126.338 120.300 0.489 0.000 2.331 178 Y HA 0.505 5.055 4.550 -0.001 0.000 0.338 178 Y C 0.005 176.240 175.900 0.558 0.000 0.992 178 Y CA -0.753 57.678 58.100 0.552 0.000 1.121 178 Y CB 1.352 40.121 38.460 0.515 0.000 1.184 178 Y HN 0.349 nan 8.280 nan 0.000 0.469 179 I N 4.907 125.879 120.570 0.670 0.000 2.336 179 I HA 0.245 4.415 4.170 -0.001 0.000 0.292 179 I C -0.376 176.005 176.117 0.440 0.000 0.991 179 I CA -0.873 60.667 61.300 0.399 0.000 1.227 179 I CB 0.457 38.619 38.000 0.270 0.000 1.366 179 I HN 0.773 nan 8.210 nan 0.000 0.466 180 W N 4.853 126.278 121.300 0.209 0.000 3.098 180 W HA 0.836 5.496 4.660 -0.000 0.000 0.367 180 W C -0.698 175.893 176.519 0.120 0.000 1.163 180 W CA -1.116 56.306 57.345 0.129 0.000 1.113 180 W CB 1.161 30.678 29.460 0.095 0.000 1.501 180 W HN 0.614 nan 8.180 nan 0.000 0.598 181 G N 0.014 109.114 108.800 0.499 0.000 2.619 181 G HA2 0.644 4.604 3.960 -0.001 0.000 0.305 181 G HA3 0.644 4.604 3.960 -0.001 0.000 0.305 181 G C -2.377 172.704 174.900 0.302 0.000 1.330 181 G CA -0.925 44.364 45.100 0.315 0.000 0.789 181 G HN 0.763 nan 8.290 nan 0.000 0.487 182 I N -0.531 120.122 120.570 0.138 0.000 2.827 182 I HA 0.461 4.631 4.170 -0.001 0.000 0.298 182 I C -1.424 174.594 176.117 -0.165 0.000 1.235 182 I CA -0.944 60.339 61.300 -0.028 0.000 1.021 182 I CB 2.479 40.466 38.000 -0.022 0.000 1.259 182 I HN 0.703 nan 8.210 nan 0.000 0.427 183 H N 6.342 125.214 119.070 -0.331 0.000 2.476 183 H HA 0.382 4.938 4.556 -0.001 0.000 0.328 183 H C -1.278 173.920 175.328 -0.216 0.000 1.073 183 H CA -0.579 55.318 56.048 -0.252 0.000 1.229 183 H CB 0.898 30.559 29.762 -0.168 0.000 1.432 183 H HN 0.554 nan 8.280 nan 0.000 0.477 184 H N 6.651 125.581 119.070 -0.232 0.000 2.685 184 H HA 0.216 4.771 4.556 -0.001 0.000 0.286 184 H C -2.335 172.799 175.328 -0.323 0.000 1.102 184 H CA -1.954 53.989 56.048 -0.176 0.000 1.254 184 H CB 1.004 30.730 29.762 -0.059 0.000 1.397 184 H HN 0.510 nan 8.280 nan 0.000 0.473 185 P HA 0.034 nan 4.420 nan 0.000 0.272 185 P C 0.698 178.029 177.300 0.051 0.000 1.230 185 P CA -0.064 63.015 63.100 -0.036 0.000 0.788 185 P CB 1.064 32.864 31.700 0.167 0.000 0.949 186 S N -0.875 114.880 115.700 0.091 0.000 2.395 186 S HA -0.007 4.463 4.470 -0.001 0.000 0.225 186 S C 0.937 175.588 174.600 0.084 0.000 1.027 186 S CA 1.241 59.493 58.200 0.087 0.000 0.965 186 S CB -0.589 62.674 63.200 0.104 0.000 0.812 186 S HN 0.739 nan 8.310 nan 0.000 0.482 187 T N -0.921 113.690 114.554 0.096 0.000 2.901 187 T HA 0.434 4.783 4.350 -0.001 0.000 0.293 187 T C 0.384 175.134 174.700 0.083 0.000 1.084 187 T CA -0.861 61.287 62.100 0.081 0.000 1.008 187 T CB 1.240 70.154 68.868 0.076 0.000 1.170 187 T HN -0.178 nan 8.240 nan 0.000 0.509 188 N N -0.081 118.660 118.700 0.067 0.000 2.289 188 N HA -0.116 4.624 4.740 -0.001 0.000 0.184 188 N C 1.655 177.203 175.510 0.062 0.000 1.016 188 N CA 1.092 54.180 53.050 0.064 0.000 0.872 188 N CB -0.272 38.245 38.487 0.050 0.000 0.973 188 N HN 0.616 nan 8.380 nan 0.000 0.433 189 Q N 1.045 120.879 119.800 0.057 0.000 2.046 189 Q HA -0.051 4.289 4.340 -0.001 0.000 0.200 189 Q C 1.810 177.841 176.000 0.051 0.000 0.975 189 Q CA 1.313 57.144 55.803 0.047 0.000 0.836 189 Q CB -0.206 28.558 28.738 0.044 0.000 0.896 189 Q HN 0.394 nan 8.270 nan 0.000 0.428 190 E N -0.624 119.621 120.200 0.076 0.000 2.085 190 E HA -0.305 4.044 4.350 -0.001 0.000 0.194 190 E C 1.843 178.497 176.600 0.091 0.000 0.994 190 E CA 1.275 57.731 56.400 0.093 0.000 0.801 190 E CB 0.034 29.828 29.700 0.156 0.000 0.743 190 E HN 0.273 nan 8.360 nan 0.000 0.453 191 Q N 0.378 120.261 119.800 0.138 0.000 2.002 191 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 191 Q C 2.182 178.241 176.000 0.099 0.000 0.988 191 Q CA 3.273 59.194 55.803 0.197 0.000 0.843 191 Q CB -0.864 27.974 28.738 0.166 0.000 0.908 191 Q HN 0.397 nan 8.270 nan 0.000 0.420 192 T N -2.446 112.142 114.554 0.056 0.000 2.915 192 T HA -0.023 4.327 4.350 -0.001 0.000 0.269 192 T C 2.043 176.731 174.700 -0.020 0.000 1.071 192 T CA 1.248 63.364 62.100 0.026 0.000 1.132 192 T CB -0.460 68.426 68.868 0.029 0.000 0.878 192 T HN 0.203 nan 8.240 nan 0.000 0.479 193 S N 1.675 117.351 115.700 -0.041 0.000 2.355 193 S HA 0.128 4.597 4.470 -0.001 0.000 0.222 193 S C 1.940 176.442 174.600 -0.164 0.000 1.031 193 S CA 1.146 59.301 58.200 -0.076 0.000 0.993 193 S CB -0.423 62.739 63.200 -0.063 0.000 0.859 193 S HN 0.435 nan 8.310 nan 0.000 0.453 194 L N -1.053 119.982 121.223 -0.313 0.000 2.127 194 L HA 0.072 4.411 4.340 -0.001 0.000 0.203 194 L C 1.297 177.774 176.870 -0.654 0.000 1.080 194 L CA 1.020 55.481 54.840 -0.633 0.000 0.768 194 L CB -0.212 41.181 42.059 -1.110 0.000 0.924 194 L HN 0.330 nan 8.230 nan 0.000 0.444 195 Y N -2.405 117.865 120.300 -0.051 0.000 2.557 195 Y HA 0.319 4.868 4.550 -0.001 0.000 0.247 195 Y C 1.427 177.234 175.900 -0.154 0.000 1.164 195 Y CA -0.523 57.437 58.100 -0.234 0.000 1.218 195 Y CB 0.127 38.379 38.460 -0.347 0.000 1.210 195 Y HN -0.214 nan 8.280 nan 0.000 0.529 196 V N -1.395 118.533 119.914 0.024 0.000 0.595 196 V HA -0.492 3.628 4.120 -0.001 0.000 0.092 196 V C 0.898 177.018 176.094 0.043 0.000 1.786 196 V CA 1.914 64.239 62.300 0.042 0.000 3.384 196 V CB -1.280 30.591 31.823 0.080 0.000 0.670 196 V HN 0.445 nan 8.190 nan 0.000 0.691 197 Q N -0.158 119.665 119.800 0.038 0.000 2.349 197 Q HA 0.475 4.814 4.340 -0.001 0.000 0.287 197 Q C 1.049 177.072 176.000 0.038 0.000 1.044 197 Q CA 0.565 56.386 55.803 0.031 0.000 0.918 197 Q CB 0.641 29.386 28.738 0.012 0.000 1.242 197 Q HN 0.761 nan 8.270 nan 0.000 0.405 198 A N 1.913 124.754 122.820 0.035 0.000 2.209 198 A HA 0.053 4.372 4.320 -0.001 0.000 0.212 198 A C 0.005 177.612 177.584 0.039 0.000 1.158 198 A CA 0.447 52.508 52.037 0.041 0.000 0.742 198 A CB 0.405 19.425 19.000 0.034 0.000 0.790 198 A HN 0.453 nan 8.150 nan 0.000 0.472 199 S N -1.195 114.518 115.700 0.023 0.000 2.689 199 S HA 0.530 4.999 4.470 -0.001 0.000 0.274 199 S C 0.161 174.748 174.600 -0.023 0.000 1.176 199 S CA -0.459 57.748 58.200 0.010 0.000 1.014 199 S CB 1.308 64.516 63.200 0.012 0.000 1.071 199 S HN 0.611 nan 8.310 nan 0.000 0.478 200 G N 1.552 110.315 108.800 -0.062 0.000 2.525 200 G HA2 0.773 4.733 3.960 -0.001 0.000 0.287 200 G HA3 0.773 4.733 3.960 -0.001 0.000 0.287 200 G C -0.477 174.370 174.900 -0.088 0.000 1.350 200 G CA -0.507 44.519 45.100 -0.123 0.000 1.039 200 G HN 0.654 nan 8.290 nan 0.000 0.513 201 R N -1.790 118.651 120.500 -0.099 0.000 2.634 201 R HA 0.458 4.797 4.340 -0.001 0.000 0.263 201 R C -2.465 173.779 176.300 -0.094 0.000 1.060 201 R CA -0.450 55.606 56.100 -0.074 0.000 0.898 201 R CB 1.751 32.022 30.300 -0.048 0.000 1.253 201 R HN 0.440 nan 8.270 nan 0.000 0.461 202 V N 2.306 122.157 119.914 -0.105 0.000 2.577 202 V HA 0.502 4.621 4.120 -0.001 0.000 0.303 202 V C -0.648 175.337 176.094 -0.182 0.000 1.042 202 V CA -0.562 61.642 62.300 -0.160 0.000 0.872 202 V CB 2.272 33.994 31.823 -0.168 0.000 0.998 202 V HN 0.837 nan 8.190 nan 0.000 0.423 203 T N 4.153 118.584 114.554 -0.204 0.000 2.809 203 T HA 0.625 4.975 4.350 -0.001 0.000 0.284 203 T C -0.683 173.847 174.700 -0.282 0.000 0.992 203 T CA -0.414 61.573 62.100 -0.188 0.000 0.957 203 T CB 1.657 70.458 68.868 -0.110 0.000 0.942 203 T HN 0.328 nan 8.240 nan 0.000 0.439 204 V N 3.856 123.570 119.914 -0.333 0.000 2.487 204 V HA 0.739 4.859 4.120 -0.001 0.000 0.298 204 V C -0.309 175.690 176.094 -0.158 0.000 1.028 204 V CA -0.632 61.438 62.300 -0.384 0.000 0.860 204 V CB 1.791 33.133 31.823 -0.800 0.000 0.991 204 V HN 1.084 nan 8.190 nan 0.000 0.427 205 S N 2.427 118.059 115.700 -0.114 0.000 2.595 205 S HA 0.896 5.365 4.470 -0.001 0.000 0.281 205 S C -0.356 174.228 174.600 -0.026 0.000 1.117 205 S CA -0.715 57.456 58.200 -0.049 0.000 0.873 205 S CB 2.281 65.452 63.200 -0.048 0.000 1.108 205 S HN 0.839 nan 8.310 nan 0.000 0.477 206 T N -1.911 112.644 114.554 0.001 0.000 2.807 206 T HA 0.539 4.888 4.350 -0.001 0.000 0.277 206 T C 0.766 175.468 174.700 0.003 0.000 1.006 206 T CA -1.155 60.953 62.100 0.013 0.000 1.006 206 T CB 1.123 70.016 68.868 0.043 0.000 1.274 206 T HN 0.815 nan 8.240 nan 0.000 0.569 207 R N 0.057 120.559 120.500 0.004 0.000 2.313 207 R HA 0.186 4.526 4.340 -0.001 0.000 0.199 207 R C 1.648 177.950 176.300 0.004 0.000 0.958 207 R CA 0.185 56.285 56.100 -0.001 0.000 1.047 207 R CB -0.351 29.946 30.300 -0.004 0.000 0.955 207 R HN 0.719 nan 8.270 nan 0.000 0.481 208 R N 0.108 120.615 120.500 0.011 0.000 2.437 208 R HA 0.223 4.563 4.340 -0.001 0.000 0.257 208 R C -0.309 176.000 176.300 0.014 0.000 0.927 208 R CA 0.107 56.215 56.100 0.013 0.000 1.078 208 R CB 0.631 30.943 30.300 0.020 0.000 1.161 208 R HN 0.199 nan 8.270 nan 0.000 0.529 209 S N 0.330 116.038 115.700 0.013 0.000 2.596 209 S HA 0.474 4.944 4.470 -0.001 0.000 0.270 209 S C -1.568 173.033 174.600 0.002 0.000 1.155 209 S CA -1.055 57.150 58.200 0.008 0.000 0.827 209 S CB 1.968 65.175 63.200 0.013 0.000 1.130 209 S HN 0.288 nan 8.310 nan 0.000 0.467 210 Q N 0.048 119.845 119.800 -0.004 0.000 2.353 210 Q HA 0.651 4.991 4.340 -0.001 0.000 0.275 210 Q C -1.934 174.060 176.000 -0.009 0.000 1.029 210 Q CA -0.941 54.854 55.803 -0.013 0.000 0.848 210 Q CB 1.722 30.447 28.738 -0.022 0.000 1.390 210 Q HN 0.765 nan 8.270 nan 0.000 0.401 211 Q N 0.682 120.478 119.800 -0.008 0.000 2.285 211 Q HA 0.678 5.018 4.340 -0.001 0.000 0.269 211 Q C -1.179 174.804 176.000 -0.029 0.000 1.030 211 Q CA -0.891 54.914 55.803 0.002 0.000 0.788 211 Q CB 2.266 31.038 28.738 0.056 0.000 1.266 211 Q HN 0.622 nan 8.270 nan 0.000 0.438 212 T N 3.173 117.704 114.554 -0.039 0.000 2.807 212 T HA 0.625 4.974 4.350 -0.001 0.000 0.279 212 T C -0.648 174.020 174.700 -0.054 0.000 0.993 212 T CA -0.397 61.668 62.100 -0.057 0.000 0.970 212 T CB 0.627 69.468 68.868 -0.045 0.000 0.950 212 T HN 0.428 nan 8.240 nan 0.000 0.441 213 I N 3.947 124.475 120.570 -0.070 0.000 2.509 213 I HA 0.541 4.711 4.170 -0.001 0.000 0.293 213 I C -0.491 175.614 176.117 -0.020 0.000 1.020 213 I CA -0.970 60.297 61.300 -0.053 0.000 1.088 213 I CB 1.696 39.608 38.000 -0.146 0.000 1.267 213 I HN 0.566 nan 8.210 nan 0.000 0.430 214 I N 5.324 125.906 120.570 0.020 0.000 2.493 214 I HA 0.743 4.913 4.170 -0.001 0.000 0.298 214 I C -2.523 173.643 176.117 0.081 0.000 0.998 214 I CA -2.203 59.109 61.300 0.020 0.000 1.137 214 I CB 0.950 38.959 38.000 0.015 0.000 1.310 214 I HN 0.307 nan 8.210 nan 0.000 0.445 215 P HA 0.128 nan 4.420 nan 0.000 0.271 215 P C -1.270 176.189 177.300 0.266 0.000 1.244 215 P CA -0.234 62.978 63.100 0.187 0.000 0.793 215 P CB 0.406 32.117 31.700 0.019 0.000 0.984 216 N N 0.436 119.395 118.700 0.433 0.000 2.491 216 N HA 0.395 5.135 4.740 -0.001 0.000 0.274 216 N C -0.530 175.028 175.510 0.080 0.000 1.023 216 N CA -0.593 52.513 53.050 0.093 0.000 0.902 216 N CB 1.185 39.579 38.487 -0.155 0.000 1.267 216 N HN 0.316 nan 8.380 nan 0.000 0.503 217 I N 1.996 122.605 120.570 0.065 0.000 2.395 217 I HA 0.577 4.747 4.170 -0.001 0.000 0.289 217 I C 0.900 177.039 176.117 0.036 0.000 1.023 217 I CA -0.020 61.317 61.300 0.061 0.000 1.350 217 I CB 1.023 39.062 38.000 0.064 0.000 1.409 217 I HN 0.636 nan 8.210 nan 0.000 0.507 218 G N 3.166 111.989 108.800 0.038 0.000 2.361 218 G HA2 0.205 4.165 3.960 -0.001 0.000 0.299 218 G HA3 0.205 4.165 3.960 -0.001 0.000 0.299 218 G C -1.423 173.498 174.900 0.036 0.000 1.544 218 G CA -0.778 44.340 45.100 0.028 0.000 0.860 218 G HN 0.449 nan 8.290 nan 0.000 0.610 219 S N 0.230 115.954 115.700 0.040 0.000 2.528 219 S HA 0.637 5.107 4.470 -0.001 0.000 0.277 219 S C 0.492 175.116 174.600 0.040 0.000 1.297 219 S CA -0.261 57.971 58.200 0.053 0.000 1.052 219 S CB 1.292 64.527 63.200 0.060 0.000 0.917 219 S HN 0.636 nan 8.310 nan 0.000 0.492 220 R N 1.521 122.049 120.500 0.048 0.000 2.923 220 R HA 0.574 4.913 4.340 -0.001 0.000 0.252 220 R C -2.872 173.466 176.300 0.063 0.000 1.130 220 R CA -2.140 53.980 56.100 0.034 0.000 1.043 220 R CB 0.166 30.475 30.300 0.015 0.000 1.205 220 R HN 0.331 nan 8.270 nan 0.000 0.495 221 P HA -0.067 nan 4.420 nan 0.000 0.271 221 P C -0.874 176.516 177.300 0.149 0.000 1.216 221 P CA -0.188 62.971 63.100 0.098 0.000 0.771 221 P CB 0.418 32.155 31.700 0.061 0.000 0.864 222 W N 5.336 126.624 121.300 -0.019 0.000 2.520 222 W HA 0.110 4.769 4.660 -0.001 0.000 0.337 222 W C -1.497 175.002 176.519 -0.032 0.000 1.406 222 W CA 0.751 58.083 57.345 -0.022 0.000 1.318 222 W CB 0.193 29.645 29.460 -0.014 0.000 1.338 222 W HN 0.068 nan 8.180 nan 0.000 0.570 223 V N 8.585 128.414 119.914 -0.142 0.000 2.482 223 V HA 0.243 4.363 4.120 -0.001 0.000 0.295 223 V C 0.532 176.430 176.094 -0.326 0.000 1.026 223 V CA -1.037 61.179 62.300 -0.139 0.000 0.856 223 V CB 1.568 33.327 31.823 -0.107 0.000 1.001 223 V HN 0.613 nan 8.190 nan 0.000 0.424 224 R N 3.565 123.922 120.500 -0.239 0.000 3.405 224 R HA -0.250 4.090 4.340 -0.001 0.000 0.258 224 R C 1.269 177.292 176.300 -0.462 0.000 1.030 224 R CA 0.855 56.810 56.100 -0.240 0.000 0.691 224 R CB -1.374 28.835 30.300 -0.152 0.000 1.093 224 R HN 1.604 nan 8.270 nan 0.000 0.448 225 G N -1.548 106.650 108.800 -1.002 0.000 2.199 225 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.254 225 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.254 225 G C -0.097 173.871 174.900 -1.554 0.000 0.982 225 G CA 0.458 44.687 45.100 -1.451 0.000 0.632 225 G HN 0.324 nan 8.290 nan 0.000 0.529 226 Q N 0.011 119.201 119.800 -1.018 0.000 2.266 226 Q HA 0.740 5.079 4.340 -0.001 0.000 0.261 226 Q C 0.394 176.175 176.000 -0.365 0.000 0.985 226 Q CA -0.261 55.187 55.803 -0.592 0.000 0.873 226 Q CB 1.738 30.138 28.738 -0.563 0.000 1.306 226 Q HN 0.125 nan 8.270 nan 0.000 0.447 227 S N -0.072 115.549 115.700 -0.132 0.000 2.559 227 S HA 0.162 4.631 4.470 -0.001 0.000 0.226 227 S C 0.237 174.850 174.600 0.023 0.000 1.000 227 S CA -0.234 57.971 58.200 0.008 0.000 0.948 227 S CB 0.525 63.791 63.200 0.109 0.000 0.870 227 S HN 0.498 nan 8.310 nan 0.000 0.497 228 S N 1.932 117.648 115.700 0.027 0.000 2.722 228 S HA 0.685 5.154 4.470 -0.001 0.000 0.292 228 S C -0.159 174.512 174.600 0.118 0.000 1.135 228 S CA -0.960 57.294 58.200 0.089 0.000 1.003 228 S CB 1.013 64.333 63.200 0.200 0.000 1.067 228 S HN 0.121 nan 8.310 nan 0.000 0.546 229 R N 0.673 121.287 120.500 0.189 0.000 2.771 229 R HA 0.564 4.904 4.340 -0.001 0.000 0.274 229 R C -0.750 175.760 176.300 0.350 0.000 0.987 229 R CA -0.681 55.579 56.100 0.267 0.000 0.908 229 R CB 1.398 31.820 30.300 0.205 0.000 1.213 229 R HN 0.873 nan 8.270 nan 0.000 0.468 230 I N -1.875 118.928 120.570 0.388 0.000 2.648 230 I HA 0.631 4.801 4.170 -0.001 0.000 0.304 230 I C -0.524 175.727 176.117 0.223 0.000 1.009 230 I CA -0.484 60.959 61.300 0.239 0.000 1.114 230 I CB 2.419 40.535 38.000 0.192 0.000 1.293 230 I HN 0.274 nan 8.210 nan 0.000 0.449 231 S N 5.923 121.715 115.700 0.154 0.000 2.482 231 S HA 0.630 5.099 4.470 -0.001 0.000 0.303 231 S C -0.355 174.218 174.600 -0.044 0.000 1.091 231 S CA -0.652 57.610 58.200 0.103 0.000 1.057 231 S CB 1.596 64.916 63.200 0.199 0.000 1.031 231 S HN 0.409 nan 8.310 nan 0.000 0.485 232 I N 2.610 123.049 120.570 -0.218 0.000 2.428 232 I HA 0.476 4.645 4.170 -0.001 0.000 0.296 232 I C -0.658 175.076 176.117 -0.638 0.000 0.985 232 I CA -0.531 60.589 61.300 -0.300 0.000 1.260 232 I CB 0.531 38.378 38.000 -0.255 0.000 1.389 232 I HN 0.650 nan 8.210 nan 0.000 0.484 233 Y N 3.874 123.840 120.300 -0.555 0.000 2.638 233 Y HA 0.579 5.129 4.550 -0.001 0.000 0.339 233 Y C -0.338 175.163 175.900 -0.666 0.000 1.084 233 Y CA -0.728 56.893 58.100 -0.799 0.000 1.068 233 Y CB 2.015 39.499 38.460 -1.627 0.000 1.294 233 Y HN 0.534 nan 8.280 nan 0.000 0.480 234 W N -0.500 120.593 121.300 -0.346 0.000 2.950 234 W HA 0.786 5.445 4.660 -0.001 0.000 0.340 234 W C -1.940 174.687 176.519 0.180 0.000 1.139 234 W CA -1.182 56.110 57.345 -0.087 0.000 1.188 234 W CB 1.410 30.838 29.460 -0.053 0.000 1.426 234 W HN 0.420 nan 8.180 nan 0.000 0.531 235 T N 3.070 117.978 114.554 0.590 0.000 3.011 235 T HA 0.405 4.755 4.350 -0.001 0.000 0.303 235 T C -0.355 174.665 174.700 0.534 0.000 0.997 235 T CA -0.470 61.924 62.100 0.491 0.000 1.007 235 T CB 1.493 70.685 68.868 0.540 0.000 1.017 235 T HN 0.283 nan 8.240 nan 0.000 0.443 236 I N 2.913 123.750 120.570 0.444 0.000 2.428 236 I HA 0.428 4.597 4.170 -0.001 0.000 0.289 236 I C -0.276 176.005 176.117 0.273 0.000 1.019 236 I CA -0.756 60.756 61.300 0.354 0.000 1.351 236 I CB 1.325 39.521 38.000 0.327 0.000 1.412 236 I HN 0.251 nan 8.210 nan 0.000 0.513 237 V N 6.793 126.844 119.914 0.228 0.000 2.378 237 V HA 0.296 4.416 4.120 -0.001 0.000 0.288 237 V C 0.063 176.194 176.094 0.063 0.000 1.016 237 V CA -1.023 61.379 62.300 0.170 0.000 0.840 237 V CB 1.396 33.376 31.823 0.261 0.000 0.994 237 V HN 0.577 nan 8.190 nan 0.000 0.431 238 K N 4.705 125.132 120.400 0.045 0.000 2.168 238 K HA 0.387 4.706 4.320 -0.001 0.000 0.258 238 K C -2.592 173.981 176.600 -0.046 0.000 1.010 238 K CA -2.430 53.861 56.287 0.007 0.000 0.929 238 K CB 0.214 32.725 32.500 0.019 0.000 0.998 238 K HN 0.281 nan 8.250 nan 0.000 0.479 239 P HA -0.034 nan 4.420 nan 0.000 0.262 239 P C 0.626 177.878 177.300 -0.079 0.000 1.182 239 P CA 1.063 64.090 63.100 -0.122 0.000 0.761 239 P CB 0.281 31.913 31.700 -0.113 0.000 0.795 240 G N 1.419 110.165 108.800 -0.090 0.000 2.179 240 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 240 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 240 G C 0.375 175.250 174.900 -0.043 0.000 0.977 240 G CA 0.223 45.286 45.100 -0.061 0.000 0.641 240 G HN 0.573 nan 8.290 nan 0.000 0.533 241 D N -0.372 120.008 120.400 -0.035 0.000 2.507 241 D HA 0.691 5.330 4.640 -0.001 0.000 0.280 241 D C 0.639 176.932 176.300 -0.012 0.000 1.219 241 D CA 0.549 54.541 54.000 -0.014 0.000 1.085 241 D CB 1.618 42.422 40.800 0.007 0.000 1.134 241 D HN 0.821 nan 8.370 nan 0.000 0.583 242 V N -0.457 119.456 119.914 -0.001 0.000 2.971 242 V HA 0.525 4.644 4.120 -0.001 0.000 0.309 242 V C -0.768 175.326 176.094 -0.001 0.000 1.130 242 V CA -1.117 61.179 62.300 -0.008 0.000 0.964 242 V CB 1.555 33.364 31.823 -0.023 0.000 1.029 242 V HN 0.411 nan 8.190 nan 0.000 0.427 243 L N 3.516 124.730 121.223 -0.016 0.000 2.307 243 L HA 0.840 5.180 4.340 -0.001 0.000 0.282 243 L C -0.529 176.304 176.870 -0.061 0.000 1.051 243 L CA 0.030 54.835 54.840 -0.059 0.000 0.804 243 L CB 1.607 43.550 42.059 -0.192 0.000 1.197 243 L HN 0.640 nan 8.230 nan 0.000 0.431 244 V N 6.637 126.508 119.914 -0.073 0.000 2.483 244 V HA 0.476 4.596 4.120 -0.001 0.000 0.297 244 V C -0.257 175.776 176.094 -0.101 0.000 1.027 244 V CA -0.425 61.836 62.300 -0.065 0.000 0.855 244 V CB 1.711 33.503 31.823 -0.053 0.000 0.995 244 V HN 0.592 nan 8.190 nan 0.000 0.424 245 I N 5.163 125.687 120.570 -0.077 0.000 2.389 245 I HA 0.467 4.637 4.170 -0.001 0.000 0.288 245 I C -0.318 175.774 176.117 -0.042 0.000 0.999 245 I CA -0.292 60.938 61.300 -0.116 0.000 1.129 245 I CB 1.596 39.557 38.000 -0.066 0.000 1.288 245 I HN 0.566 nan 8.210 nan 0.000 0.444 246 N N 4.969 123.623 118.700 -0.078 0.000 2.314 246 N HA 0.524 5.263 4.740 -0.001 0.000 0.294 246 N C -1.574 173.915 175.510 -0.036 0.000 1.029 246 N CA -0.036 52.996 53.050 -0.029 0.000 0.845 246 N CB 2.273 40.737 38.487 -0.038 0.000 1.321 246 N HN 0.629 nan 8.380 nan 0.000 0.481 247 S N 2.155 117.869 115.700 0.025 0.000 2.543 247 S HA 0.330 4.799 4.470 -0.001 0.000 0.274 247 S C -1.243 173.426 174.600 0.115 0.000 1.149 247 S CA -0.763 57.452 58.200 0.026 0.000 0.866 247 S CB 0.602 63.805 63.200 0.005 0.000 1.111 247 S HN 0.696 nan 8.310 nan 0.000 0.457 248 N N 1.979 120.724 118.700 0.076 0.000 2.497 248 N HA 0.420 5.159 4.740 -0.001 0.000 0.284 248 N C 0.072 175.530 175.510 -0.087 0.000 1.459 248 N CA -0.010 53.122 53.050 0.136 0.000 0.899 248 N CB 0.966 39.504 38.487 0.085 0.000 1.316 248 N HN 1.103 nan 8.380 nan 0.000 0.500 249 G N 0.823 109.482 108.800 -0.236 0.000 2.318 249 G HA2 0.125 4.084 3.960 -0.001 0.000 0.302 249 G HA3 0.125 4.084 3.960 -0.001 0.000 0.302 249 G C -0.558 173.990 174.900 -0.587 0.000 1.633 249 G CA -0.525 44.169 45.100 -0.676 0.000 0.965 249 G HN 0.098 nan 8.290 nan 0.000 0.698 250 N N -2.030 116.007 118.700 -1.105 0.000 2.909 250 N HA -0.166 4.574 4.740 -0.001 0.000 0.242 250 N C 0.572 175.834 175.510 -0.413 0.000 0.975 250 N CA 1.069 53.506 53.050 -1.022 0.000 0.921 250 N CB -0.962 37.151 38.487 -0.624 0.000 1.112 250 N HN 0.832 nan 8.380 nan 0.000 0.581 251 L N 1.467 122.550 121.223 -0.233 0.000 2.416 251 L HA 0.182 4.522 4.340 -0.001 0.000 0.272 251 L C -0.104 176.698 176.870 -0.114 0.000 1.161 251 L CA 0.175 54.935 54.840 -0.135 0.000 0.845 251 L CB 0.241 42.220 42.059 -0.135 0.000 1.119 251 L HN 0.072 nan 8.230 nan 0.000 0.464 252 I N 5.459 125.983 120.570 -0.077 0.000 2.337 252 I HA 0.259 4.429 4.170 -0.001 0.000 0.285 252 I C 0.714 176.809 176.117 -0.036 0.000 1.041 252 I CA -0.356 60.909 61.300 -0.059 0.000 1.199 252 I CB 0.764 38.767 38.000 0.004 0.000 1.370 252 I HN 0.563 nan 8.210 nan 0.000 0.470 253 A N 10.127 132.823 122.820 -0.207 0.000 2.351 253 A HA 0.680 5.000 4.320 -0.001 0.000 0.257 253 A C -2.257 175.285 177.584 -0.069 0.000 1.087 253 A CA -1.014 50.827 52.037 -0.327 0.000 0.798 253 A CB -0.087 18.334 19.000 -0.965 0.000 1.033 253 A HN 0.441 nan 8.150 nan 0.000 0.488 254 P HA 0.263 nan 4.420 nan 0.000 0.277 254 P C -0.490 176.959 177.300 0.249 0.000 1.240 254 P CA -0.260 62.967 63.100 0.211 0.000 0.798 254 P CB 0.827 32.725 31.700 0.330 0.000 0.979 255 R N 0.861 121.659 120.500 0.496 0.000 2.468 255 R HA 0.468 4.808 4.340 -0.001 0.000 0.280 255 R C 0.950 177.621 176.300 0.619 0.000 0.963 255 R CA -0.078 56.370 56.100 0.580 0.000 1.083 255 R CB 0.322 30.932 30.300 0.517 0.000 1.200 255 R HN 0.782 nan 8.270 nan 0.000 0.541 256 G N 0.804 109.981 108.800 0.629 0.000 2.302 256 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.264 256 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.264 256 G C -1.789 173.107 174.900 -0.006 0.000 1.335 256 G CA -0.825 44.392 45.100 0.195 0.000 0.982 256 G HN 0.174 nan 8.290 nan 0.000 0.473 257 Y N -1.157 118.787 120.300 -0.593 0.000 2.598 257 Y HA 0.871 5.420 4.550 -0.001 0.000 0.340 257 Y C -0.785 174.805 175.900 -0.517 0.000 1.038 257 Y CA -2.283 55.509 58.100 -0.513 0.000 1.100 257 Y CB 1.206 39.297 38.460 -0.615 0.000 1.281 257 Y HN 0.470 nan 8.280 nan 0.000 0.488 258 F N 1.723 121.811 119.950 0.230 0.000 2.399 258 F HA 0.475 5.002 4.527 -0.001 0.000 0.334 258 F C 0.336 176.300 175.800 0.273 0.000 1.097 258 F CA -0.797 57.345 58.000 0.236 0.000 1.076 258 F CB 1.497 40.623 39.000 0.210 0.000 1.162 258 F HN 0.347 nan 8.300 nan 0.000 0.495 259 K N 3.552 124.147 120.400 0.326 0.000 2.270 259 K HA 0.389 4.709 4.320 -0.001 0.000 0.276 259 K C -0.459 176.215 176.600 0.122 0.000 1.023 259 K CA -0.172 56.227 56.287 0.187 0.000 0.955 259 K CB 0.788 33.255 32.500 -0.054 0.000 0.975 259 K HN 0.572 nan 8.250 nan 0.000 0.471 260 M N 3.669 123.322 119.600 0.088 0.000 2.336 260 M HA 0.344 4.824 4.480 -0.001 0.000 0.342 260 M C -0.105 176.189 176.300 -0.010 0.000 1.128 260 M CA -0.598 54.725 55.300 0.038 0.000 1.016 260 M CB 1.724 34.359 32.600 0.059 0.000 1.665 260 M HN 0.584 nan 8.290 nan 0.000 0.445 261 R N 0.519 120.990 120.500 -0.049 0.000 2.837 261 R HA 0.712 5.051 4.340 -0.001 0.000 0.271 261 R C -1.159 175.110 176.300 -0.051 0.000 0.993 261 R CA -0.888 55.178 56.100 -0.056 0.000 0.931 261 R CB 1.222 31.467 30.300 -0.091 0.000 1.206 261 R HN 0.399 nan 8.270 nan 0.000 0.474 262 T N 0.797 115.330 114.554 -0.035 0.000 2.771 262 T HA 0.551 4.900 4.350 -0.001 0.000 0.291 262 T C -0.140 174.540 174.700 -0.033 0.000 0.954 262 T CA 0.101 62.185 62.100 -0.026 0.000 1.045 262 T CB 1.322 70.184 68.868 -0.010 0.000 0.917 262 T HN 0.745 nan 8.240 nan 0.000 0.484 263 G N 2.085 110.866 108.800 -0.031 0.000 2.871 263 G HA2 0.546 4.505 3.960 -0.001 0.000 0.282 263 G HA3 0.546 4.505 3.960 -0.001 0.000 0.282 263 G C -0.898 174.004 174.900 0.002 0.000 1.212 263 G CA -0.960 44.123 45.100 -0.028 0.000 0.812 263 G HN 0.590 nan 8.290 nan 0.000 0.547 264 K N -0.399 120.018 120.400 0.029 0.000 2.792 264 K HA 0.524 4.844 4.320 -0.001 0.000 0.207 264 K C -0.191 176.517 176.600 0.179 0.000 1.103 264 K CA -0.192 56.143 56.287 0.079 0.000 1.048 264 K CB 0.906 33.446 32.500 0.066 0.000 0.777 264 K HN 0.238 nan 8.250 nan 0.000 0.468 265 S N 0.039 115.803 115.700 0.106 0.000 2.585 265 S HA 0.570 5.040 4.470 -0.001 0.000 0.277 265 S C -0.438 174.273 174.600 0.185 0.000 1.241 265 S CA -0.762 57.514 58.200 0.128 0.000 1.041 265 S CB 1.621 64.773 63.200 -0.079 0.000 0.987 265 S HN 0.333 nan 8.310 nan 0.000 0.512 266 S N 0.270 116.086 115.700 0.193 0.000 2.790 266 S HA 0.749 5.219 4.470 -0.001 0.000 0.292 266 S C -1.629 173.009 174.600 0.063 0.000 1.197 266 S CA -0.742 57.532 58.200 0.124 0.000 0.851 266 S CB 0.932 64.213 63.200 0.136 0.000 1.217 266 S HN 0.697 nan 8.310 nan 0.000 0.526 267 I N 1.600 122.159 120.570 -0.019 0.000 2.828 267 I HA 0.711 4.881 4.170 -0.001 0.000 0.302 267 I C -1.227 174.850 176.117 -0.068 0.000 1.101 267 I CA -0.836 60.417 61.300 -0.078 0.000 1.031 267 I CB 1.861 39.773 38.000 -0.147 0.000 1.231 267 I HN 0.810 nan 8.210 nan 0.000 0.427 268 M N 5.614 125.176 119.600 -0.065 0.000 2.484 268 M HA 0.529 5.009 4.480 -0.001 0.000 0.289 268 M C -1.737 174.540 176.300 -0.038 0.000 1.206 268 M CA -0.654 54.615 55.300 -0.050 0.000 0.892 268 M CB 2.422 34.985 32.600 -0.062 0.000 1.712 268 M HN 0.521 nan 8.290 nan 0.000 0.462 269 R N 2.108 122.591 120.500 -0.029 0.000 2.294 269 R HA 0.649 4.988 4.340 -0.001 0.000 0.319 269 R C -1.174 175.113 176.300 -0.022 0.000 0.984 269 R CA -0.467 55.619 56.100 -0.024 0.000 0.861 269 R CB 1.865 32.153 30.300 -0.019 0.000 1.104 269 R HN 0.649 nan 8.270 nan 0.000 0.451 270 S N 1.247 116.933 115.700 -0.024 0.000 2.548 270 S HA 0.150 4.619 4.470 -0.001 0.000 0.278 270 S C -0.996 173.594 174.600 -0.017 0.000 1.150 270 S CA -0.838 57.351 58.200 -0.018 0.000 0.907 270 S CB 1.384 64.572 63.200 -0.020 0.000 1.108 270 S HN 0.630 nan 8.310 nan 0.000 0.459 271 D N 2.666 123.061 120.400 -0.008 0.000 2.427 271 D HA 0.267 4.907 4.640 -0.001 0.000 0.224 271 D C 0.674 176.972 176.300 -0.003 0.000 1.157 271 D CA 0.064 54.061 54.000 -0.005 0.000 0.828 271 D CB 0.824 41.625 40.800 0.001 0.000 0.974 271 D HN 0.660 nan 8.370 nan 0.000 0.498 272 A N 2.607 125.425 122.820 -0.004 0.000 2.462 272 A HA 0.307 4.626 4.320 -0.001 0.000 0.243 272 A C -2.060 175.523 177.584 -0.002 0.000 1.076 272 A CA -0.872 51.165 52.037 0.001 0.000 0.773 272 A CB 0.099 19.102 19.000 0.005 0.000 1.010 272 A HN -0.028 nan 8.150 nan 0.000 0.493 273 P HA 0.214 nan 4.420 nan 0.000 0.271 273 P C -0.641 176.659 177.300 0.001 0.000 1.216 273 P CA 0.264 63.365 63.100 0.001 0.000 0.776 273 P CB 0.578 32.281 31.700 0.005 0.000 0.881 274 I N 2.320 122.888 120.570 -0.003 0.000 2.396 274 I HA 0.281 4.450 4.170 -0.001 0.000 0.292 274 I C 0.742 176.862 176.117 0.005 0.000 0.999 274 I CA 0.202 61.502 61.300 0.000 0.000 1.310 274 I CB 1.021 39.016 38.000 -0.008 0.000 1.404 274 I HN 0.382 nan 8.210 nan 0.000 0.496 275 D N 2.975 123.381 120.400 0.011 0.000 2.579 275 D HA 0.368 5.007 4.640 -0.001 0.000 0.257 275 D C -1.184 175.124 176.300 0.013 0.000 1.176 275 D CA -0.373 53.633 54.000 0.011 0.000 0.914 275 D CB 2.082 42.889 40.800 0.012 0.000 1.431 275 D HN 0.307 nan 8.370 nan 0.000 0.454 276 T N 1.151 115.711 114.554 0.011 0.000 2.762 276 T HA 0.604 4.953 4.350 -0.001 0.000 0.303 276 T C -0.454 174.253 174.700 0.011 0.000 0.977 276 T CA -0.276 61.831 62.100 0.011 0.000 0.961 276 T CB -0.793 68.079 68.868 0.008 0.000 0.944 276 T HN 0.606 nan 8.240 nan 0.000 0.481 277 c N 2.216 120.825 118.600 0.014 0.000 3.259 277 c HA 0.790 5.359 4.570 -0.001 0.000 0.344 277 c C -1.015 173.083 174.090 0.014 0.000 1.401 277 c CA -1.607 54.730 56.329 0.013 0.000 1.219 277 c CB 0.340 42.860 42.510 0.016 0.000 1.521 277 c HN 0.988 nan 8.230 nan 0.000 0.455 278 I N 0.954 121.530 120.570 0.009 0.000 2.474 278 I HA 0.815 4.984 4.170 -0.001 0.000 0.294 278 I C -0.491 175.632 176.117 0.011 0.000 1.005 278 I CA 0.182 61.484 61.300 0.003 0.000 1.113 278 I CB 1.738 39.732 38.000 -0.011 0.000 1.289 278 I HN 1.072 nan 8.210 nan 0.000 0.436 279 S N 4.027 119.738 115.700 0.018 0.000 2.542 279 S HA 0.345 4.815 4.470 -0.001 0.000 0.276 279 S C -0.110 174.526 174.600 0.060 0.000 1.148 279 S CA -0.572 57.651 58.200 0.038 0.000 0.886 279 S CB 1.694 64.927 63.200 0.056 0.000 1.109 279 S HN 0.861 nan 8.310 nan 0.000 0.458 280 E N 0.896 121.136 120.200 0.067 0.000 2.307 280 E HA 0.099 4.449 4.350 -0.001 0.000 0.195 280 E C 0.355 177.086 176.600 0.219 0.000 0.975 280 E CA 0.263 56.739 56.400 0.127 0.000 0.878 280 E CB 0.580 30.320 29.700 0.067 0.000 0.845 280 E HN 0.507 nan 8.360 nan 0.000 0.488 281 c N 1.972 120.652 118.600 0.134 0.000 2.285 281 c HA 0.513 5.082 4.570 -0.001 0.000 0.335 281 c C -0.073 174.096 174.090 0.132 0.000 1.267 281 c CA -0.629 55.768 56.329 0.114 0.000 1.762 281 c CB -1.166 41.387 42.510 0.072 0.000 2.365 281 c HN 0.133 nan 8.230 nan 0.000 0.527 282 I N 5.128 125.791 120.570 0.157 0.000 2.562 282 I HA 0.503 4.672 4.170 -0.001 0.000 0.301 282 I C 0.463 176.644 176.117 0.107 0.000 1.003 282 I CA 0.126 61.509 61.300 0.139 0.000 1.127 282 I CB 2.265 40.367 38.000 0.169 0.000 1.304 282 I HN 0.557 nan 8.210 nan 0.000 0.446 283 T N 5.136 119.734 114.554 0.075 0.000 2.903 283 T HA 0.306 4.655 4.350 -0.001 0.000 0.299 283 T C -2.144 172.576 174.700 0.034 0.000 1.093 283 T CA -1.168 60.965 62.100 0.054 0.000 1.002 283 T CB 2.351 71.254 68.868 0.059 0.000 1.127 283 T HN 0.249 nan 8.240 nan 0.000 0.488 284 P HA -0.053 nan 4.420 nan 0.000 0.219 284 P C 0.624 177.930 177.300 0.011 0.000 1.146 284 P CA 0.992 64.096 63.100 0.006 0.000 0.808 284 P CB 0.089 31.787 31.700 -0.004 0.000 0.779 285 N N -1.053 117.659 118.700 0.020 0.000 2.461 285 N HA 0.239 4.979 4.740 -0.001 0.000 0.188 285 N C 0.869 176.396 175.510 0.027 0.000 1.134 285 N CA 0.906 53.970 53.050 0.024 0.000 0.878 285 N CB -0.103 38.403 38.487 0.032 0.000 0.972 285 N HN 0.127 nan 8.380 nan 0.000 0.456 286 G N -1.299 107.519 108.800 0.030 0.000 2.479 286 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.686 286 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.686 286 G C -0.771 174.156 174.900 0.046 0.000 1.295 286 G CA -0.872 44.248 45.100 0.033 0.000 0.922 286 G HN 0.063 nan 8.290 nan 0.000 0.582 287 S N -0.674 115.056 115.700 0.050 0.000 2.614 287 S HA 0.735 5.205 4.470 -0.001 0.000 0.265 287 S C 0.658 175.290 174.600 0.054 0.000 1.303 287 S CA 0.445 58.681 58.200 0.061 0.000 1.000 287 S CB 0.625 63.864 63.200 0.065 0.000 0.935 287 S HN 1.340 nan 8.310 nan 0.000 0.551 288 I N -0.844 119.761 120.570 0.058 0.000 2.865 288 I HA 0.645 4.815 4.170 -0.001 0.000 0.302 288 I C -2.923 173.221 176.117 0.045 0.000 1.140 288 I CA -2.910 58.420 61.300 0.050 0.000 1.021 288 I CB 2.466 40.501 38.000 0.057 0.000 1.233 288 I HN 0.351 nan 8.210 nan 0.000 0.427 289 P HA 0.186 nan 4.420 nan 0.000 0.278 289 P C -0.843 176.469 177.300 0.020 0.000 1.238 289 P CA -0.277 62.839 63.100 0.025 0.000 0.794 289 P CB 0.842 32.554 31.700 0.019 0.000 0.955 290 N N 0.391 119.098 118.700 0.012 0.000 2.380 290 N HA -0.018 4.721 4.740 -0.001 0.000 0.255 290 N C 0.190 175.689 175.510 -0.019 0.000 1.158 290 N CA -0.312 52.738 53.050 -0.001 0.000 0.878 290 N CB -0.798 37.689 38.487 0.001 0.000 1.138 290 N HN 0.297 nan 8.380 nan 0.000 0.509 291 D N -0.350 120.041 120.400 -0.015 0.000 2.224 291 D HA -0.074 4.566 4.640 -0.001 0.000 0.205 291 D C 0.166 176.442 176.300 -0.040 0.000 0.965 291 D CA 0.885 54.871 54.000 -0.023 0.000 0.852 291 D CB 0.184 40.977 40.800 -0.012 0.000 0.947 291 D HN 0.164 nan 8.370 nan 0.000 0.494 292 K N 0.463 120.839 120.400 -0.040 0.000 2.087 292 K HA 0.196 4.515 4.320 -0.001 0.000 0.255 292 K C -1.658 174.855 176.600 -0.144 0.000 0.988 292 K CA -1.758 54.491 56.287 -0.063 0.000 0.915 292 K CB 1.243 33.732 32.500 -0.019 0.000 1.043 292 K HN -0.059 nan 8.250 nan 0.000 0.457 293 P HA -0.032 nan 4.420 nan 0.000 0.227 293 P C -0.402 176.445 177.300 -0.756 0.000 1.161 293 P CA 0.994 63.742 63.100 -0.588 0.000 0.788 293 P CB 0.368 31.569 31.700 -0.831 0.000 0.822 294 F N 0.122 120.067 119.950 -0.009 0.000 2.577 294 F HA 0.478 5.005 4.527 -0.000 0.000 0.318 294 F C 0.349 176.137 175.800 -0.020 0.000 1.065 294 F CA -1.094 56.893 58.000 -0.021 0.000 0.929 294 F CB 1.764 40.736 39.000 -0.047 0.000 1.237 294 F HN -0.261 nan 8.300 nan 0.000 0.468 295 Q N 0.300 120.197 119.800 0.162 0.000 2.484 295 Q HA 0.385 4.725 4.340 -0.001 0.000 0.285 295 Q C -1.249 174.763 176.000 0.020 0.000 1.097 295 Q CA -0.888 54.975 55.803 0.101 0.000 0.802 295 Q CB 1.963 30.776 28.738 0.125 0.000 1.444 295 Q HN 0.641 nan 8.270 nan 0.000 0.429 296 N N 0.653 119.369 118.700 0.027 0.000 2.240 296 N HA 0.102 4.842 4.740 -0.001 0.000 0.240 296 N C -0.288 175.335 175.510 0.189 0.000 1.277 296 N CA 0.167 53.193 53.050 -0.040 0.000 0.873 296 N CB 0.828 39.264 38.487 -0.085 0.000 1.222 296 N HN 0.419 nan 8.380 nan 0.000 0.507 297 V N 0.610 120.654 119.914 0.216 0.000 2.346 297 V HA 0.102 4.222 4.120 -0.001 0.000 0.244 297 V C 0.718 176.925 176.094 0.189 0.000 1.037 297 V CA 1.062 63.462 62.300 0.167 0.000 1.029 297 V CB -0.228 31.665 31.823 0.116 0.000 0.663 297 V HN 0.406 nan 8.190 nan 0.000 0.454 298 N N -0.721 118.099 118.700 0.201 0.000 2.636 298 N HA 0.123 4.863 4.740 -0.001 0.000 0.261 298 N C 0.249 175.619 175.510 -0.233 0.000 1.195 298 N CA -0.329 52.719 53.050 -0.003 0.000 0.902 298 N CB 1.856 40.338 38.487 -0.008 0.000 1.627 298 N HN 0.250 nan 8.380 nan 0.000 0.491 299 K N 1.380 121.372 120.400 -0.681 0.000 2.486 299 K HA 0.199 4.519 4.320 -0.001 0.000 0.194 299 K C 0.235 176.682 176.600 -0.255 0.000 1.033 299 K CA 0.594 56.431 56.287 -0.752 0.000 1.004 299 K CB 0.180 32.182 32.500 -0.830 0.000 0.798 299 K HN 0.416 nan 8.250 nan 0.000 0.495 300 I N 3.259 123.737 120.570 -0.152 0.000 2.304 300 I HA 0.111 4.281 4.170 -0.001 0.000 0.291 300 I C -0.244 175.870 176.117 -0.006 0.000 1.018 300 I CA -0.535 60.729 61.300 -0.060 0.000 1.260 300 I CB 1.413 39.384 38.000 -0.048 0.000 1.390 300 I HN 0.200 nan 8.210 nan 0.000 0.475 301 T N 2.392 116.962 114.554 0.027 0.000 2.883 301 T HA 0.542 4.892 4.350 -0.001 0.000 0.296 301 T C -1.191 173.573 174.700 0.106 0.000 1.117 301 T CA -0.893 61.244 62.100 0.063 0.000 1.006 301 T CB 2.230 71.131 68.868 0.055 0.000 1.191 301 T HN 0.383 nan 8.240 nan 0.000 0.508 302 Y N 0.067 120.353 120.300 -0.024 0.000 2.361 302 Y HA 0.602 5.151 4.550 -0.001 0.000 0.328 302 Y C 0.148 176.002 175.900 -0.076 0.000 1.044 302 Y CA 0.792 58.854 58.100 -0.063 0.000 1.085 302 Y CB 1.147 39.550 38.460 -0.095 0.000 1.194 302 Y HN 1.516 nan 8.280 nan 0.000 0.438 303 G N 2.635 111.069 108.800 -0.609 0.000 2.396 303 G HA2 0.240 4.199 3.960 -0.001 0.000 0.254 303 G HA3 0.240 4.199 3.960 -0.001 0.000 0.254 303 G C -1.006 173.817 174.900 -0.128 0.000 1.248 303 G CA -0.518 44.358 45.100 -0.373 0.000 1.033 303 G HN 1.404 nan 8.290 nan 0.000 0.502 304 A N -0.388 122.422 122.820 -0.018 0.000 2.899 304 A HA 0.516 4.836 4.320 -0.001 0.000 0.287 304 A C 0.702 178.286 177.584 0.001 0.000 1.715 304 A CA 0.928 52.959 52.037 -0.011 0.000 1.393 304 A CB -1.341 17.662 19.000 0.006 0.000 1.070 304 A HN 1.536 nan 8.150 nan 0.000 0.587 305 c N 2.165 120.763 118.600 -0.003 0.000 2.470 305 c HA 0.643 5.212 4.570 -0.001 0.000 0.341 305 c C -2.067 172.033 174.090 0.017 0.000 1.190 305 c CA -0.990 55.351 56.329 0.020 0.000 1.904 305 c CB 1.305 43.837 42.510 0.037 0.000 2.354 305 c HN 0.653 nan 8.230 nan 0.000 0.509 306 P HA 0.241 nan 4.420 nan 0.000 0.272 306 P C -0.976 176.369 177.300 0.075 0.000 1.223 306 P CA -0.238 62.866 63.100 0.008 0.000 0.784 306 P CB 0.403 32.108 31.700 0.008 0.000 0.923 307 K N 1.570 122.026 120.400 0.094 0.000 2.416 307 K HA 0.096 4.415 4.320 -0.001 0.000 0.283 307 K C -0.272 176.488 176.600 0.267 0.000 1.037 307 K CA 0.051 56.458 56.287 0.199 0.000 0.995 307 K CB -0.345 32.316 32.500 0.270 0.000 0.938 307 K HN 0.391 nan 8.250 nan 0.000 0.475 308 Y N 2.806 123.178 120.300 0.119 0.000 2.425 308 Y HA 0.301 4.850 4.550 -0.001 0.000 0.331 308 Y C -0.208 175.739 175.900 0.079 0.000 1.157 308 Y CA 0.040 58.196 58.100 0.094 0.000 1.372 308 Y CB 0.583 39.077 38.460 0.057 0.000 1.253 308 Y HN 0.322 nan 8.280 nan 0.000 0.536 309 V N 6.665 126.150 119.914 -0.715 0.000 3.130 309 V HA 0.239 4.359 4.120 -0.001 0.000 0.310 309 V C 0.231 175.871 176.094 -0.757 0.000 1.158 309 V CA -0.928 61.054 62.300 -0.531 0.000 1.029 309 V CB 2.415 34.036 31.823 -0.337 0.000 1.057 309 V HN 0.893 nan 8.190 nan 0.000 0.436 310 K N 0.575 120.749 120.400 -0.377 0.000 2.116 310 K HA 0.068 4.388 4.320 -0.001 0.000 0.203 310 K C 0.324 176.808 176.600 -0.192 0.000 1.052 310 K CA 0.647 56.794 56.287 -0.234 0.000 0.952 310 K CB 0.040 32.476 32.500 -0.107 0.000 0.729 310 K HN 0.593 nan 8.250 nan 0.000 0.446 311 Q N 0.988 120.675 119.800 -0.189 0.000 2.395 311 Q HA -0.028 4.311 4.340 -0.001 0.000 0.271 311 Q C 0.590 176.522 176.000 -0.113 0.000 1.026 311 Q CA 0.287 56.010 55.803 -0.133 0.000 0.900 311 Q CB 0.462 29.116 28.738 -0.140 0.000 1.266 311 Q HN 0.284 nan 8.270 nan 0.000 0.430 312 N N -0.176 118.484 118.700 -0.066 0.000 2.205 312 N HA 0.018 4.757 4.740 -0.001 0.000 0.201 312 N C -0.540 174.957 175.510 -0.022 0.000 1.128 312 N CA 0.106 53.131 53.050 -0.041 0.000 0.867 312 N CB 1.013 39.487 38.487 -0.021 0.000 0.996 312 N HN 0.444 nan 8.380 nan 0.000 0.503 313 T N 0.161 114.700 114.554 -0.025 0.000 2.956 313 T HA 0.560 4.910 4.350 -0.001 0.000 0.312 313 T C -2.340 172.351 174.700 -0.015 0.000 1.151 313 T CA -0.573 61.522 62.100 -0.009 0.000 1.024 313 T CB 1.247 70.112 68.868 -0.004 0.000 1.140 313 T HN -0.009 nan 8.240 nan 0.000 0.473 314 L N 4.145 125.371 121.223 0.004 0.000 2.620 314 L HA 0.509 4.849 4.340 -0.001 0.000 0.261 314 L C -0.715 176.172 176.870 0.029 0.000 0.978 314 L CA -0.293 54.549 54.840 0.003 0.000 0.897 314 L CB 1.608 43.660 42.059 -0.012 0.000 1.207 314 L HN 0.655 nan 8.230 nan 0.000 0.425 315 K N 3.805 124.216 120.400 0.018 0.000 2.234 315 K HA 0.474 4.794 4.320 -0.001 0.000 0.277 315 K C -0.796 175.819 176.600 0.025 0.000 1.038 315 K CA -0.847 55.453 56.287 0.022 0.000 0.888 315 K CB 1.893 34.401 32.500 0.013 0.000 1.091 315 K HN 0.353 nan 8.250 nan 0.000 0.467 316 L N 3.214 124.456 121.223 0.033 0.000 2.260 316 L HA 0.256 4.596 4.340 -0.001 0.000 0.289 316 L C -0.313 176.570 176.870 0.022 0.000 1.057 316 L CA 0.076 54.934 54.840 0.031 0.000 0.811 316 L CB 0.830 42.913 42.059 0.039 0.000 1.184 316 L HN 0.706 nan 8.230 nan 0.000 0.429 317 A N 3.099 125.930 122.820 0.018 0.000 2.492 317 A HA 0.396 4.716 4.320 -0.001 0.000 0.254 317 A C 0.843 178.438 177.584 0.018 0.000 1.091 317 A CA 0.397 52.444 52.037 0.016 0.000 0.768 317 A CB -0.262 18.745 19.000 0.013 0.000 1.028 317 A HN 0.856 nan 8.150 nan 0.000 0.498 318 T N 0.197 114.764 114.554 0.021 0.000 3.248 318 T HA 0.553 4.903 4.350 -0.001 0.000 0.271 318 T C 0.437 175.156 174.700 0.032 0.000 1.005 318 T CA 0.171 62.285 62.100 0.022 0.000 0.902 318 T CB -0.043 68.837 68.868 0.021 0.000 1.102 318 T HN 1.309 nan 8.240 nan 0.000 0.548 319 G N 1.480 110.301 108.800 0.035 0.000 2.660 319 G HA2 0.597 4.557 3.960 -0.001 0.000 0.290 319 G HA3 0.597 4.557 3.960 -0.001 0.000 0.290 319 G C -0.458 174.470 174.900 0.046 0.000 1.432 319 G CA -1.335 43.800 45.100 0.058 0.000 0.807 319 G HN 0.487 nan 8.290 nan 0.000 0.485 320 M N -0.351 119.290 119.600 0.068 0.000 2.036 320 M HA 0.569 5.049 4.480 -0.001 0.000 0.276 320 M C 0.696 177.007 176.300 0.018 0.000 1.262 320 M CA -0.368 54.947 55.300 0.025 0.000 1.097 320 M CB 0.485 33.089 32.600 0.006 0.000 1.386 320 M HN 0.462 nan 8.290 nan 0.000 0.482 321 R N 1.248 121.738 120.500 -0.017 0.000 2.590 321 R HA 0.068 4.407 4.340 -0.001 0.000 0.274 321 R C -0.944 175.368 176.300 0.021 0.000 1.061 321 R CA 0.033 56.130 56.100 -0.007 0.000 1.081 321 R CB 0.283 30.569 30.300 -0.024 0.000 0.984 321 R HN 0.806 nan 8.270 nan 0.000 0.448 322 N N 3.014 121.729 118.700 0.026 0.000 2.439 322 N HA 0.177 4.917 4.740 -0.001 0.000 0.249 322 N C -1.634 173.908 175.510 0.052 0.000 1.003 322 N CA -0.407 52.663 53.050 0.033 0.000 0.942 322 N CB 1.319 39.805 38.487 -0.002 0.000 1.115 322 N HN 0.301 nan 8.380 nan 0.000 0.505 323 V N 5.958 125.934 119.914 0.103 0.000 2.266 323 V HA 0.355 4.475 4.120 -0.001 0.000 0.266 323 V C -1.822 174.304 176.094 0.053 0.000 1.036 323 V CA -1.257 61.096 62.300 0.089 0.000 0.828 323 V CB 0.371 32.285 31.823 0.152 0.000 1.081 323 V HN 0.666 nan 8.190 nan 0.000 0.449 324 P HA 0.261 nan 4.420 nan 0.000 0.274 324 P C 0.404 177.699 177.300 -0.007 0.000 1.231 324 P CA -0.221 62.877 63.100 -0.003 0.000 0.790 324 P CB 1.687 33.382 31.700 -0.009 0.000 0.951 325 E N 2.195 122.384 120.200 -0.018 0.000 2.033 325 E HA -0.024 4.325 4.350 -0.001 0.000 0.197 325 E C 1.409 178.001 176.600 -0.013 0.000 0.955 325 E CA 0.160 56.549 56.400 -0.019 0.000 0.855 325 E CB -0.498 29.186 29.700 -0.027 0.000 0.841 325 E HN 0.297 nan 8.360 nan 0.000 0.476 326 K N 0.603 120.995 120.400 -0.014 0.000 2.283 326 K HA -0.070 4.250 4.320 -0.001 0.000 0.202 326 K C 0.240 176.835 176.600 -0.009 0.000 1.048 326 K CA 0.845 57.126 56.287 -0.011 0.000 0.948 326 K CB -0.149 32.344 32.500 -0.011 0.000 0.742 326 K HN 0.255 nan 8.250 nan 0.000 0.458 327 Q N -1.325 118.468 119.800 -0.011 0.000 0.590 327 Q HA -0.139 4.201 4.340 -0.001 0.000 0.275 327 Q C -0.415 175.578 176.000 -0.011 0.000 1.082 327 Q CA 0.984 56.782 55.803 -0.010 0.000 0.428 327 Q CB -1.155 27.579 28.738 -0.006 0.000 5.280 327 Q HN 0.285 nan 8.270 nan 0.000 0.328 328 T N 0.000 114.548 114.554 -0.009 0.000 3.816 328 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 328 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 328 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658