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 1zz3_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIGYVWNTLY GWVDTGTGSL AAANLTARMQ PISHHLAHPD TKRRFHELVC DATA SEQUENCE ASGQIEHLTP IAAVAATDAD ILRAHSAAHL ENMKRVSNLP TGGDTGDGIT DATA SEQUENCE MMGNGGLEIA RLSAGGAVEL TRRVATGELS AGYALVNPPG HHAPHNAAMG DATA SEQUENCE FCIFNNTSVA AGYARAVLGM ERVAILDWDV HHGNGTQDIW WNDPSVLTIS DATA SEQUENCE LHQHLCFPPD SGYSTERGAG NGHGYNINVP LPPGSGNAAY LHAMDQVVLP DATA SEQUENCE ALRAYRPQLI IVGSGFDASM LDPLARMMVT ADGFRQMARR TIDCAADICD DATA SEQUENCE GRIVFVQEGG YSPHYLPFCG LAVIEELTGV RSLPDPYHEF LAGMGGNTLL DATA SEQUENCE DAERAAIEEI VPLLADI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.638 177.584 0.090 0.000 1.274 2 A CA 0.000 52.081 52.037 0.073 0.000 0.836 2 A CB 0.000 19.038 19.000 0.063 0.000 0.831 3 I N 2.775 123.407 120.570 0.103 0.000 2.355 3 I HA 0.480 4.660 4.170 0.017 0.000 0.288 3 I C 1.031 177.241 176.117 0.155 0.000 0.999 3 I CA -0.248 61.130 61.300 0.131 0.000 1.163 3 I CB 0.858 38.935 38.000 0.128 0.000 1.316 3 I HN 0.810 nan 8.210 nan 0.000 0.454 4 G N 5.658 114.559 108.800 0.169 0.000 2.476 4 G HA2 0.330 4.300 3.960 0.017 0.000 0.269 4 G HA3 0.330 4.300 3.960 0.017 0.000 0.269 4 G C -1.519 173.552 174.900 0.285 0.000 1.195 4 G CA -0.134 45.076 45.100 0.182 0.000 0.843 4 G HN 0.578 nan 8.290 nan 0.000 0.545 5 Y N 1.128 121.501 120.300 0.121 0.000 2.396 5 Y HA 0.487 5.047 4.550 0.016 0.000 0.332 5 Y C -1.074 174.920 175.900 0.156 0.000 1.034 5 Y CA -0.952 57.241 58.100 0.155 0.000 1.057 5 Y CB 1.953 40.489 38.460 0.126 0.000 1.220 5 Y HN 0.452 nan 8.280 nan 0.000 0.440 6 V N 6.631 126.339 119.914 -0.344 0.000 2.384 6 V HA 0.337 4.467 4.120 0.017 0.000 0.287 6 V C -1.068 174.821 176.094 -0.343 0.000 1.020 6 V CA -0.691 61.455 62.300 -0.257 0.000 0.850 6 V CB 1.480 33.273 31.823 -0.049 0.000 0.987 6 V HN 0.817 nan 8.190 nan 0.000 0.436 7 W N 6.344 127.356 121.300 -0.479 0.000 3.042 7 W HA 0.449 5.120 4.660 0.017 0.000 0.337 7 W C -1.735 174.477 176.519 -0.511 0.000 1.086 7 W CA -0.580 56.515 57.345 -0.416 0.000 1.236 7 W CB 2.054 31.153 29.460 -0.602 0.000 1.381 7 W HN 0.616 nan 8.180 nan 0.000 0.472 8 N N 2.849 120.535 118.700 -1.689 0.000 2.321 8 N HA 0.181 4.931 4.740 0.017 0.000 0.299 8 N C 0.726 175.203 175.510 -1.721 0.000 1.048 8 N CA -0.030 52.118 53.050 -1.502 0.000 0.836 8 N CB 2.221 39.783 38.487 -1.543 0.000 1.269 8 N HN 0.407 nan 8.380 nan 0.000 0.486 9 T N 3.048 117.017 114.554 -0.974 0.000 2.685 9 T HA -0.131 4.229 4.350 0.017 0.000 0.268 9 T C 1.832 176.038 174.700 -0.824 0.000 1.034 9 T CA 1.269 62.971 62.100 -0.663 0.000 1.149 9 T CB -0.089 68.488 68.868 -0.484 0.000 0.860 9 T HN 0.511 nan 8.240 nan 0.000 0.449 10 L N -0.203 120.468 121.223 -0.920 0.000 2.265 10 L HA -0.088 4.262 4.340 0.017 0.000 0.215 10 L C 2.286 178.959 176.870 -0.329 0.000 1.117 10 L CA 0.982 55.411 54.840 -0.684 0.000 0.782 10 L CB -0.692 41.051 42.059 -0.526 0.000 0.914 10 L HN 0.293 nan 8.230 nan 0.000 0.441 11 Y N 0.385 120.305 120.300 -0.634 0.000 2.315 11 Y HA -0.141 4.419 4.550 0.017 0.000 0.288 11 Y C 2.463 178.241 175.900 -0.203 0.000 1.154 11 Y CA 0.835 58.611 58.100 -0.540 0.000 1.229 11 Y CB -1.310 36.557 38.460 -0.989 0.000 0.980 11 Y HN 0.111 nan 8.280 nan 0.000 0.540 12 G N -2.856 105.998 108.800 0.091 0.000 2.985 12 G HA2 -0.103 3.867 3.960 0.017 0.000 0.209 12 G HA3 -0.103 3.867 3.960 0.017 0.000 0.209 12 G C 0.600 175.778 174.900 0.464 0.000 1.165 12 G CA -0.065 45.302 45.100 0.444 0.000 0.776 12 G HN 0.313 nan 8.290 nan 0.000 0.541 13 W N 0.499 121.787 121.300 -0.019 0.000 3.127 13 W HA 0.428 5.097 4.660 0.016 0.000 0.344 13 W C 0.424 176.892 176.519 -0.085 0.000 1.151 13 W CA -1.490 55.825 57.345 -0.049 0.000 1.765 13 W CB -0.388 29.039 29.460 -0.055 0.000 1.085 13 W HN -0.219 nan 8.180 nan 0.000 0.596 14 V N 2.595 122.574 119.914 0.109 0.000 2.644 14 V HA -0.135 3.995 4.120 0.017 0.000 0.305 14 V C 0.378 176.418 176.094 -0.090 0.000 1.053 14 V CA 0.619 62.918 62.300 -0.001 0.000 1.186 14 V CB 0.382 32.187 31.823 -0.030 0.000 0.895 14 V HN -0.108 nan 8.190 nan 0.000 0.490 15 D N 3.626 123.971 120.400 -0.091 0.000 2.396 15 D HA 0.194 4.844 4.640 0.017 0.000 0.225 15 D C 1.028 177.227 176.300 -0.169 0.000 1.121 15 D CA -0.182 53.742 54.000 -0.127 0.000 0.853 15 D CB 1.391 42.142 40.800 -0.083 0.000 1.043 15 D HN 0.715 nan 8.370 nan 0.000 0.500 16 T N 0.704 115.116 114.554 -0.237 0.000 3.144 16 T HA 0.463 4.823 4.350 0.017 0.000 0.249 16 T C 1.128 175.673 174.700 -0.259 0.000 1.089 16 T CA 0.124 62.011 62.100 -0.355 0.000 0.989 16 T CB -0.093 68.469 68.868 -0.510 0.000 0.992 16 T HN 0.582 nan 8.240 nan 0.000 0.540 17 G N 1.764 110.486 108.800 -0.129 0.000 2.568 17 G HA2 -0.189 3.781 3.960 0.017 0.000 0.222 17 G HA3 -0.189 3.781 3.960 0.017 0.000 0.222 17 G C 0.473 175.374 174.900 0.002 0.000 1.321 17 G CA 0.309 45.378 45.100 -0.052 0.000 0.893 17 G HN 1.025 nan 8.290 nan 0.000 0.569 18 T N -1.731 112.842 114.554 0.033 0.000 3.145 18 T HA 0.621 4.981 4.350 0.017 0.000 0.281 18 T C 1.105 175.850 174.700 0.075 0.000 1.003 18 T CA 1.158 63.287 62.100 0.047 0.000 0.901 18 T CB 0.581 69.463 68.868 0.023 0.000 1.112 18 T HN 1.888 nan 8.240 nan 0.000 0.535 19 G N 0.417 109.289 108.800 0.120 0.000 2.535 19 G HA2 0.490 4.459 3.960 0.017 0.000 0.303 19 G HA3 0.490 4.459 3.960 0.017 0.000 0.303 19 G C 0.524 175.491 174.900 0.112 0.000 1.237 19 G CA -0.474 44.697 45.100 0.118 0.000 0.986 19 G HN 0.171 nan 8.290 nan 0.000 0.494 20 S N -1.118 114.566 115.700 -0.028 0.000 2.456 20 S HA 0.077 4.557 4.470 0.017 0.000 0.224 20 S C 1.198 175.450 174.600 -0.580 0.000 1.035 20 S CA 0.818 58.898 58.200 -0.201 0.000 0.940 20 S CB -0.025 63.112 63.200 -0.105 0.000 0.799 20 S HN 0.411 nan 8.310 nan 0.000 0.508 21 L N -0.826 120.206 121.223 -0.317 0.000 2.208 21 L HA 0.592 4.942 4.340 0.017 0.000 0.133 21 L C 0.195 177.172 176.870 0.178 0.000 1.385 21 L CA 0.612 55.351 54.840 -0.168 0.000 1.030 21 L CB -0.627 41.373 42.059 -0.097 0.000 2.075 21 L HN 0.078 nan 8.230 nan 0.000 0.482 22 A N 0.957 123.832 122.820 0.091 0.000 2.249 22 A HA 0.761 5.091 4.320 0.017 0.000 0.281 22 A C 0.387 178.032 177.584 0.103 0.000 1.127 22 A CA 0.085 52.183 52.037 0.102 0.000 0.833 22 A CB -0.439 18.594 19.000 0.055 0.000 1.140 22 A HN 0.673 nan 8.150 nan 0.000 0.502 23 A N -0.548 122.321 122.820 0.080 0.000 2.448 23 A HA 0.509 4.839 4.320 0.017 0.000 0.239 23 A C 0.929 178.542 177.584 0.049 0.000 1.080 23 A CA 0.238 52.314 52.037 0.065 0.000 0.779 23 A CB -0.640 18.385 19.000 0.042 0.000 1.026 23 A HN 2.234 nan 8.150 nan 0.000 0.499 24 A N 1.191 124.037 122.820 0.044 0.000 2.507 24 A HA 0.426 4.756 4.320 0.017 0.000 0.235 24 A C 0.484 178.082 177.584 0.023 0.000 1.070 24 A CA 0.170 52.225 52.037 0.030 0.000 0.768 24 A CB -0.052 18.965 19.000 0.027 0.000 1.011 24 A HN 0.930 nan 8.150 nan 0.000 0.502 25 N N 2.119 120.830 118.700 0.018 0.000 2.572 25 N HA 0.152 4.902 4.740 0.017 0.000 0.287 25 N C 0.135 175.652 175.510 0.012 0.000 1.136 25 N CA -0.455 52.604 53.050 0.015 0.000 0.900 25 N CB 1.196 39.692 38.487 0.015 0.000 1.484 25 N HN 0.575 nan 8.380 nan 0.000 0.526 26 L N 1.793 123.023 121.223 0.011 0.000 2.093 26 L HA -0.134 4.216 4.340 0.017 0.000 0.208 26 L C 2.452 179.326 176.870 0.008 0.000 1.085 26 L CA 1.882 56.728 54.840 0.009 0.000 0.755 26 L CB -0.213 41.851 42.059 0.008 0.000 0.904 26 L HN 0.685 nan 8.230 nan 0.000 0.435 27 T N -3.285 111.274 114.554 0.008 0.000 2.821 27 T HA -0.083 4.277 4.350 0.017 0.000 0.267 27 T C 1.741 176.445 174.700 0.007 0.000 1.046 27 T CA 0.844 62.948 62.100 0.007 0.000 1.139 27 T CB -0.268 68.603 68.868 0.007 0.000 0.871 27 T HN 0.289 nan 8.240 nan 0.000 0.454 28 A N 1.172 123.997 122.820 0.009 0.000 2.167 28 A HA 0.212 4.542 4.320 0.017 0.000 0.214 28 A C 1.153 178.743 177.584 0.009 0.000 1.151 28 A CA 0.154 52.197 52.037 0.009 0.000 0.735 28 A CB -0.424 18.582 19.000 0.010 0.000 0.802 28 A HN 0.396 nan 8.150 nan 0.000 0.467 29 R N -1.756 118.749 120.500 0.009 0.000 3.422 29 R HA -0.163 4.187 4.340 0.017 0.000 0.267 29 R C -0.588 175.717 176.300 0.010 0.000 1.074 29 R CA 0.989 57.094 56.100 0.009 0.000 0.718 29 R CB -2.715 27.590 30.300 0.008 0.000 1.157 29 R HN 0.641 nan 8.270 nan 0.000 0.440 30 M N 1.087 120.694 119.600 0.011 0.000 2.261 30 M HA 0.118 4.608 4.480 0.017 0.000 0.349 30 M C 0.964 177.272 176.300 0.013 0.000 1.305 30 M CA 0.174 55.480 55.300 0.011 0.000 1.240 30 M CB 1.083 33.690 32.600 0.011 0.000 1.394 30 M HN 0.060 nan 8.290 nan 0.000 0.438 31 Q N 4.549 124.357 119.800 0.013 0.000 2.330 31 Q HA 0.191 4.540 4.340 0.017 0.000 0.279 31 Q C -2.170 173.841 176.000 0.019 0.000 1.024 31 Q CA -1.288 54.524 55.803 0.015 0.000 0.900 31 Q CB 0.654 29.400 28.738 0.014 0.000 1.221 31 Q HN 0.299 nan 8.270 nan 0.000 0.396 32 P HA 0.106 nan 4.420 nan 0.000 0.269 32 P C -0.942 176.376 177.300 0.030 0.000 1.217 32 P CA 0.212 63.327 63.100 0.026 0.000 0.783 32 P CB 0.503 32.216 31.700 0.021 0.000 0.898 33 I N -0.098 120.496 120.570 0.040 0.000 2.894 33 I HA 0.159 4.339 4.170 0.017 0.000 0.302 33 I C 0.973 177.125 176.117 0.058 0.000 1.188 33 I CA -0.448 60.883 61.300 0.051 0.000 1.014 33 I CB 2.078 40.110 38.000 0.053 0.000 1.242 33 I HN 0.144 nan 8.210 nan 0.000 0.430 34 S N 2.050 117.792 115.700 0.070 0.000 2.382 34 S HA -0.065 4.415 4.470 0.017 0.000 0.228 34 S C -0.118 174.411 174.600 -0.119 0.000 1.027 34 S CA 1.294 59.505 58.200 0.017 0.000 0.991 34 S CB -0.267 62.997 63.200 0.107 0.000 0.823 34 S HN 0.555 nan 8.310 nan 0.000 0.469 35 H N -0.061 119.008 119.070 -0.003 0.000 2.792 35 H HA 0.383 4.949 4.556 0.017 0.000 0.298 35 H C -0.243 175.152 175.328 0.112 0.000 1.042 35 H CA -0.702 55.344 56.048 -0.003 0.000 1.300 35 H CB 0.331 29.983 29.762 -0.183 0.000 1.431 35 H HN 0.293 nan 8.280 nan 0.000 0.496 36 H N 2.087 121.247 119.070 0.150 0.000 2.913 36 H HA -0.043 4.523 4.556 0.016 0.000 0.365 36 H C 1.005 176.378 175.328 0.075 0.000 1.155 36 H CA 0.142 56.230 56.048 0.067 0.000 1.417 36 H CB 0.930 30.691 29.762 -0.001 0.000 1.386 36 H HN 0.668 nan 8.280 nan 0.000 0.614 37 L N 2.690 123.738 121.223 -0.292 0.000 2.081 37 L HA -0.217 4.133 4.340 0.017 0.000 0.212 37 L C 2.091 179.075 176.870 0.190 0.000 1.080 37 L CA 1.633 56.423 54.840 -0.083 0.000 0.754 37 L CB -0.478 41.420 42.059 -0.268 0.000 0.893 37 L HN 0.800 nan 8.230 nan 0.000 0.433 38 A N -2.159 120.823 122.820 0.270 0.000 2.370 38 A HA 0.001 4.331 4.320 0.017 0.000 0.238 38 A C 0.446 178.125 177.584 0.157 0.000 1.289 38 A CA -0.324 51.806 52.037 0.155 0.000 0.885 38 A CB -0.932 17.640 19.000 -0.714 0.000 0.961 38 A HN 0.433 nan 8.150 nan 0.000 0.499 39 H N 1.276 120.442 119.070 0.162 0.000 3.038 39 H HA 0.064 4.630 4.556 0.016 0.000 0.338 39 H C -1.128 174.279 175.328 0.131 0.000 1.041 39 H CA -0.090 56.026 56.048 0.114 0.000 1.394 39 H CB 1.021 30.892 29.762 0.182 0.000 1.357 39 H HN 0.121 nan 8.280 nan 0.000 0.600 40 P HA -0.140 nan 4.420 nan 0.000 0.225 40 P C 0.572 178.061 177.300 0.315 0.000 1.148 40 P CA 0.911 64.084 63.100 0.122 0.000 0.779 40 P CB 0.401 32.124 31.700 0.040 0.000 0.780 41 D N -0.222 120.500 120.400 0.536 0.000 2.182 41 D HA -0.114 4.536 4.640 0.017 0.000 0.201 41 D C 1.890 178.333 176.300 0.240 0.000 0.986 41 D CA 1.368 55.603 54.000 0.392 0.000 0.847 41 D CB -0.869 40.160 40.800 0.381 0.000 0.942 41 D HN 0.156 nan 8.370 nan 0.000 0.467 42 T N 0.608 115.296 114.554 0.223 0.000 2.652 42 T HA -0.145 4.214 4.350 0.017 0.000 0.267 42 T C 1.899 176.693 174.700 0.156 0.000 1.039 42 T CA 1.275 63.453 62.100 0.131 0.000 1.153 42 T CB -0.066 68.867 68.868 0.109 0.000 0.863 42 T HN 0.189 nan 8.240 nan 0.000 0.428 43 K N 0.442 120.974 120.400 0.219 0.000 2.103 43 K HA 0.042 4.372 4.320 0.017 0.000 0.204 43 K C 2.521 179.228 176.600 0.178 0.000 1.052 43 K CA 0.664 57.124 56.287 0.289 0.000 0.945 43 K CB -0.092 32.620 32.500 0.353 0.000 0.722 43 K HN 0.151 nan 8.250 nan 0.000 0.443 44 R N 1.476 122.092 120.500 0.194 0.000 2.083 44 R HA -0.131 4.219 4.340 0.017 0.000 0.237 44 R C 2.094 178.348 176.300 -0.077 0.000 1.137 44 R CA 1.536 57.635 56.100 -0.002 0.000 0.951 44 R CB 0.001 30.443 30.300 0.235 0.000 0.851 44 R HN 0.082 nan 8.270 nan 0.000 0.434 45 R N -0.523 119.991 120.500 0.023 0.000 2.105 45 R HA -0.176 4.174 4.340 0.017 0.000 0.239 45 R C 2.225 178.505 176.300 -0.034 0.000 1.135 45 R CA 1.835 57.925 56.100 -0.018 0.000 0.967 45 R CB -0.494 29.804 30.300 -0.003 0.000 0.861 45 R HN 0.356 nan 8.270 nan 0.000 0.442 46 F N 0.571 120.408 119.950 -0.189 0.000 2.075 46 F HA -0.316 4.222 4.527 0.019 0.000 0.297 46 F C 2.624 178.267 175.800 -0.263 0.000 1.113 46 F CA 1.742 59.599 58.000 -0.238 0.000 1.218 46 F CB -0.145 38.765 39.000 -0.150 0.000 0.984 46 F HN 0.129 nan 8.300 nan 0.000 0.472 47 H N 0.472 119.259 119.070 -0.472 0.000 2.319 47 H HA -0.182 4.384 4.556 0.017 0.000 0.299 47 H C 2.018 177.093 175.328 -0.422 0.000 1.092 47 H CA 2.471 58.125 56.048 -0.657 0.000 1.302 47 H CB -0.463 28.437 29.762 -1.437 0.000 1.373 47 H HN 0.403 nan 8.280 nan 0.000 0.497 48 E N -0.482 119.429 120.200 -0.481 0.000 2.110 48 E HA -0.143 4.217 4.350 0.017 0.000 0.193 48 E C 2.154 178.561 176.600 -0.321 0.000 0.988 48 E CA 0.987 57.152 56.400 -0.391 0.000 0.804 48 E CB -0.103 29.487 29.700 -0.183 0.000 0.745 48 E HN 0.373 nan 8.360 nan 0.000 0.458 49 L N 0.653 121.716 121.223 -0.267 0.000 2.056 49 L HA -0.126 4.224 4.340 0.017 0.000 0.207 49 L C 2.211 178.927 176.870 -0.256 0.000 1.078 49 L CA 1.194 55.880 54.840 -0.256 0.000 0.749 49 L CB -0.276 41.583 42.059 -0.332 0.000 0.901 49 L HN -0.086 nan 8.230 nan 0.000 0.433 50 V N -0.906 118.836 119.914 -0.287 0.000 2.324 50 V HA -0.404 3.726 4.120 0.017 0.000 0.250 50 V C 2.596 178.478 176.094 -0.354 0.000 1.060 50 V CA 2.027 64.122 62.300 -0.342 0.000 1.042 50 V CB -0.908 30.607 31.823 -0.514 0.000 0.650 50 V HN 0.644 nan 8.190 nan 0.000 0.450 51 C N -0.058 118.992 119.300 -0.416 0.000 2.508 51 C HA 0.012 4.482 4.460 0.017 0.000 0.280 51 C C 3.077 177.947 174.990 -0.200 0.000 1.262 51 C CA 0.650 59.480 59.018 -0.314 0.000 1.706 51 C CB -1.347 26.175 27.740 -0.364 0.000 2.078 51 C HN 0.619 nan 8.230 nan 0.000 0.480 52 A N 1.267 123.974 122.820 -0.188 0.000 1.969 52 A HA -0.128 4.202 4.320 0.017 0.000 0.218 52 A C 2.248 179.780 177.584 -0.087 0.000 1.169 52 A CA 2.082 54.049 52.037 -0.117 0.000 0.635 52 A CB -0.755 18.183 19.000 -0.102 0.000 0.810 52 A HN 0.723 nan 8.150 nan 0.000 0.445 53 S N -1.839 113.800 115.700 -0.103 0.000 2.481 53 S HA 0.292 4.771 4.470 0.017 0.000 0.231 53 S C 1.585 176.160 174.600 -0.042 0.000 0.996 53 S CA 1.290 59.451 58.200 -0.064 0.000 0.942 53 S CB -0.402 62.751 63.200 -0.079 0.000 0.768 53 S HN 1.913 nan 8.310 nan 0.000 0.520 54 G N 0.690 109.454 108.800 -0.059 0.000 2.175 54 G HA2 -0.356 3.613 3.960 0.017 0.000 0.244 54 G HA3 -0.356 3.613 3.960 0.017 0.000 0.244 54 G C 0.719 175.631 174.900 0.020 0.000 0.982 54 G CA 0.604 45.688 45.100 -0.026 0.000 0.641 54 G HN 0.538 nan 8.290 nan 0.000 0.527 55 Q N 0.269 120.059 119.800 -0.018 0.000 2.135 55 Q HA 0.027 4.377 4.340 0.017 0.000 0.204 55 Q C 2.349 178.323 176.000 -0.045 0.000 0.981 55 Q CA 2.168 57.974 55.803 0.005 0.000 0.856 55 Q CB -0.367 28.308 28.738 -0.105 0.000 0.902 55 Q HN 0.823 nan 8.270 nan 0.000 0.425 56 I N 0.884 121.355 120.570 -0.166 0.000 2.530 56 I HA -0.235 3.945 4.170 0.017 0.000 0.257 56 I C 1.332 177.367 176.117 -0.135 0.000 1.179 56 I CA 1.515 62.692 61.300 -0.206 0.000 1.440 56 I CB -0.194 37.680 38.000 -0.209 0.000 1.087 56 I HN 0.292 nan 8.210 nan 0.000 0.440 57 E N -1.019 119.083 120.200 -0.163 0.000 2.338 57 E HA -0.187 4.173 4.350 0.017 0.000 0.197 57 E C 0.896 177.226 176.600 -0.450 0.000 1.007 57 E CA 0.927 57.140 56.400 -0.311 0.000 0.849 57 E CB -0.154 29.298 29.700 -0.412 0.000 0.774 57 E HN 0.697 nan 8.360 nan 0.000 0.506 58 H N -0.868 118.172 119.070 -0.050 0.000 2.542 58 H HA 0.279 4.845 4.556 0.018 0.000 0.283 58 H C -0.178 175.138 175.328 -0.020 0.000 1.059 58 H CA -0.141 55.889 56.048 -0.030 0.000 1.162 58 H CB 0.419 30.161 29.762 -0.032 0.000 1.539 58 H HN -0.078 nan 8.280 nan 0.000 0.543 59 L N 0.112 121.352 121.223 0.028 0.000 2.319 59 L HA 0.436 4.786 4.340 0.017 0.000 0.267 59 L C -0.099 176.811 176.870 0.067 0.000 1.011 59 L CA -0.796 54.074 54.840 0.050 0.000 0.818 59 L CB 2.172 44.221 42.059 -0.017 0.000 1.316 59 L HN -0.035 nan 8.230 nan 0.000 0.432 60 T N 2.290 116.909 114.554 0.109 0.000 2.853 60 T HA 0.313 4.673 4.350 0.017 0.000 0.317 60 T C -2.502 172.286 174.700 0.146 0.000 1.059 60 T CA -1.216 60.945 62.100 0.101 0.000 0.954 60 T CB 0.933 69.854 68.868 0.088 0.000 0.994 60 T HN 0.204 nan 8.240 nan 0.000 0.479 61 P HA 0.198 nan 4.420 nan 0.000 0.267 61 P C -0.689 176.673 177.300 0.103 0.000 1.205 61 P CA -0.351 62.857 63.100 0.179 0.000 0.765 61 P CB 0.385 32.181 31.700 0.159 0.000 0.828 62 I N 2.539 123.159 120.570 0.083 0.000 2.389 62 I HA 0.384 4.564 4.170 0.017 0.000 0.288 62 I C 0.479 176.589 176.117 -0.013 0.000 0.999 62 I CA -1.540 59.779 61.300 0.033 0.000 1.129 62 I CB 1.051 39.073 38.000 0.037 0.000 1.288 62 I HN 0.292 nan 8.210 nan 0.000 0.444 63 A N 5.173 127.974 122.820 -0.033 0.000 2.440 63 A HA 0.653 4.983 4.320 0.017 0.000 0.251 63 A C 0.642 178.171 177.584 -0.091 0.000 1.089 63 A CA -0.279 51.712 52.037 -0.078 0.000 0.779 63 A CB 0.256 19.210 19.000 -0.076 0.000 1.022 63 A HN 0.889 nan 8.150 nan 0.000 0.492 64 A N 2.152 124.891 122.820 -0.136 0.000 2.483 64 A HA 0.495 4.825 4.320 0.017 0.000 0.238 64 A C 0.103 177.620 177.584 -0.111 0.000 1.070 64 A CA 0.015 51.983 52.037 -0.115 0.000 0.770 64 A CB 0.039 18.946 19.000 -0.154 0.000 1.008 64 A HN 1.127 nan 8.150 nan 0.000 0.497 65 V N 1.288 121.149 119.914 -0.088 0.000 2.628 65 V HA 0.582 4.712 4.120 0.017 0.000 0.306 65 V C 0.688 176.738 176.094 -0.072 0.000 1.045 65 V CA -0.361 61.889 62.300 -0.084 0.000 0.905 65 V CB 1.626 33.401 31.823 -0.080 0.000 0.997 65 V HN 1.234 nan 8.190 nan 0.000 0.436 66 A N 3.405 126.185 122.820 -0.067 0.000 2.492 66 A HA 0.635 4.965 4.320 0.017 0.000 0.254 66 A C 0.745 178.300 177.584 -0.050 0.000 1.091 66 A CA 0.314 52.321 52.037 -0.050 0.000 0.768 66 A CB -0.019 18.952 19.000 -0.048 0.000 1.028 66 A HN 1.468 nan 8.150 nan 0.000 0.498 67 A N 3.671 126.464 122.820 -0.045 0.000 2.520 67 A HA 0.475 4.805 4.320 0.017 0.000 0.245 67 A C 1.123 178.665 177.584 -0.070 0.000 1.072 67 A CA 0.517 52.516 52.037 -0.063 0.000 0.761 67 A CB -0.512 18.446 19.000 -0.070 0.000 1.004 67 A HN 1.509 nan 8.150 nan 0.000 0.499 68 T N 0.410 114.928 114.554 -0.060 0.000 2.788 68 T HA 0.205 4.565 4.350 0.017 0.000 0.287 68 T C 0.551 175.199 174.700 -0.087 0.000 1.007 68 T CA 0.157 62.224 62.100 -0.056 0.000 1.005 68 T CB 0.488 69.340 68.868 -0.027 0.000 1.012 68 T HN 0.535 nan 8.240 nan 0.000 0.530 69 D N 0.975 121.328 120.400 -0.079 0.000 2.133 69 D HA -0.100 4.550 4.640 0.017 0.000 0.195 69 D C 2.364 178.617 176.300 -0.077 0.000 0.997 69 D CA 1.864 55.806 54.000 -0.096 0.000 0.840 69 D CB -0.884 39.878 40.800 -0.063 0.000 0.947 69 D HN 0.753 nan 8.370 nan 0.000 0.452 70 A N 1.199 123.995 122.820 -0.039 0.000 1.883 70 A HA -0.231 4.099 4.320 0.017 0.000 0.217 70 A C 1.861 179.444 177.584 -0.002 0.000 1.186 70 A CA 2.010 54.040 52.037 -0.012 0.000 0.624 70 A CB -0.541 18.464 19.000 0.009 0.000 0.822 70 A HN 0.090 nan 8.150 nan 0.000 0.444 71 D N 0.025 120.423 120.400 -0.003 0.000 2.104 71 D HA -0.144 4.506 4.640 0.017 0.000 0.194 71 D C 1.895 178.181 176.300 -0.024 0.000 0.994 71 D CA 1.472 55.484 54.000 0.020 0.000 0.830 71 D CB -0.421 40.377 40.800 -0.003 0.000 0.959 71 D HN 0.546 nan 8.370 nan 0.000 0.452 72 I N 0.622 121.118 120.570 -0.123 0.000 2.286 72 I HA -0.226 3.954 4.170 0.017 0.000 0.248 72 I C 2.259 178.330 176.117 -0.076 0.000 1.115 72 I CA 0.689 61.863 61.300 -0.209 0.000 1.392 72 I CB -0.159 37.506 38.000 -0.558 0.000 1.065 72 I HN -0.052 nan 8.210 nan 0.000 0.418 73 L N 0.188 121.374 121.223 -0.061 0.000 2.465 73 L HA -0.071 4.279 4.340 0.017 0.000 0.224 73 L C 2.446 179.320 176.870 0.008 0.000 1.145 73 L CA 0.646 55.475 54.840 -0.019 0.000 0.834 73 L CB -0.486 41.564 42.059 -0.015 0.000 0.944 73 L HN 0.162 nan 8.230 nan 0.000 0.451 74 R N -0.068 120.438 120.500 0.011 0.000 2.189 74 R HA -0.036 4.314 4.340 0.017 0.000 0.223 74 R C 1.925 178.193 176.300 -0.053 0.000 1.092 74 R CA 1.141 57.254 56.100 0.021 0.000 0.989 74 R CB -0.107 30.241 30.300 0.080 0.000 0.876 74 R HN 0.355 nan 8.270 nan 0.000 0.457 75 A N -0.414 122.341 122.820 -0.109 0.000 2.138 75 A HA 0.175 4.505 4.320 0.017 0.000 0.203 75 A C 0.284 177.587 177.584 -0.468 0.000 1.286 75 A CA -0.032 51.805 52.037 -0.334 0.000 0.929 75 A CB 0.383 19.177 19.000 -0.344 0.000 0.975 75 A HN 0.102 nan 8.150 nan 0.000 0.480 76 H N -0.031 118.968 119.070 -0.119 0.000 2.834 76 H HA 0.476 5.042 4.556 0.016 0.000 0.369 76 H C -0.181 174.846 175.328 -0.501 0.000 1.174 76 H CA -0.016 55.816 56.048 -0.360 0.000 1.165 76 H CB 1.686 31.443 29.762 -0.008 0.000 1.820 76 H HN 0.328 nan 8.280 nan 0.000 0.558 77 S N -0.123 115.265 115.700 -0.519 0.000 2.603 77 S HA 0.303 4.783 4.470 0.017 0.000 0.268 77 S C 1.320 175.910 174.600 -0.018 0.000 1.317 77 S CA -0.191 57.882 58.200 -0.211 0.000 1.012 77 S CB 1.379 64.503 63.200 -0.128 0.000 0.926 77 S HN 0.749 nan 8.310 nan 0.000 0.539 78 A N 2.069 124.894 122.820 0.007 0.000 1.933 78 A HA 0.148 4.478 4.320 0.017 0.000 0.218 78 A C 2.353 179.947 177.584 0.016 0.000 1.175 78 A CA 1.665 53.706 52.037 0.007 0.000 0.628 78 A CB -1.588 17.418 19.000 0.011 0.000 0.814 78 A HN 1.337 nan 8.150 nan 0.000 0.444 79 A N -0.889 121.951 122.820 0.034 0.000 1.933 79 A HA -0.153 4.177 4.320 0.017 0.000 0.218 79 A C 2.034 179.658 177.584 0.067 0.000 1.175 79 A CA 2.087 54.150 52.037 0.042 0.000 0.628 79 A CB -0.793 18.235 19.000 0.047 0.000 0.814 79 A HN 0.763 nan 8.150 nan 0.000 0.444 80 H N -0.504 118.561 119.070 -0.008 0.000 2.326 80 H HA -0.054 4.511 4.556 0.017 0.000 0.301 80 H C 1.755 177.117 175.328 0.057 0.000 1.081 80 H CA 1.689 57.742 56.048 0.008 0.000 1.334 80 H CB -0.371 29.389 29.762 -0.003 0.000 1.385 80 H HN 0.283 nan 8.280 nan 0.000 0.504 81 L N 0.797 121.962 121.223 -0.096 0.000 2.012 81 L HA -0.131 4.219 4.340 0.017 0.000 0.210 81 L C 1.939 178.764 176.870 -0.074 0.000 1.073 81 L CA 1.904 56.684 54.840 -0.099 0.000 0.748 81 L CB -0.645 41.364 42.059 -0.084 0.000 0.891 81 L HN 0.274 nan 8.230 nan 0.000 0.431 82 E N -0.309 119.863 120.200 -0.047 0.000 2.110 82 E HA -0.253 4.106 4.350 0.017 0.000 0.193 82 E C 2.055 178.631 176.600 -0.040 0.000 0.988 82 E CA 1.313 57.694 56.400 -0.032 0.000 0.804 82 E CB -0.717 28.974 29.700 -0.015 0.000 0.745 82 E HN 0.706 nan 8.360 nan 0.000 0.458 83 N N -0.089 118.582 118.700 -0.047 0.000 2.166 83 N HA -0.130 4.620 4.740 0.017 0.000 0.186 83 N C 1.649 177.113 175.510 -0.078 0.000 1.019 83 N CA 0.847 53.873 53.050 -0.040 0.000 0.856 83 N CB 0.098 38.585 38.487 0.000 0.000 0.993 83 N HN 0.042 nan 8.380 nan 0.000 0.426 84 M N 1.252 120.763 119.600 -0.149 0.000 2.132 84 M HA -0.075 4.415 4.480 0.017 0.000 0.263 84 M C 1.836 178.089 176.300 -0.079 0.000 1.065 84 M CA 1.255 56.456 55.300 -0.164 0.000 1.122 84 M CB -0.847 31.583 32.600 -0.284 0.000 1.365 84 M HN 0.072 nan 8.290 nan 0.000 0.411 85 K N -0.369 120.004 120.400 -0.044 0.000 2.063 85 K HA -0.172 4.158 4.320 0.017 0.000 0.208 85 K C 2.188 178.771 176.600 -0.028 0.000 1.048 85 K CA 1.238 57.511 56.287 -0.024 0.000 0.928 85 K CB -0.249 32.241 32.500 -0.016 0.000 0.713 85 K HN 0.254 nan 8.250 nan 0.000 0.442 86 R N 1.027 121.509 120.500 -0.031 0.000 2.080 86 R HA -0.153 4.197 4.340 0.017 0.000 0.236 86 R C 2.126 178.410 176.300 -0.027 0.000 1.137 86 R CA 1.648 57.733 56.100 -0.024 0.000 0.943 86 R CB -0.314 29.973 30.300 -0.020 0.000 0.846 86 R HN 0.007 nan 8.270 nan 0.000 0.431 87 V N 0.225 120.117 119.914 -0.036 0.000 2.358 87 V HA -0.204 3.926 4.120 0.017 0.000 0.246 87 V C 2.359 178.432 176.094 -0.036 0.000 1.047 87 V CA 2.038 64.317 62.300 -0.036 0.000 1.035 87 V CB -0.387 31.409 31.823 -0.045 0.000 0.658 87 V HN 0.455 nan 8.190 nan 0.000 0.452 88 S N 0.345 116.020 115.700 -0.041 0.000 2.419 88 S HA -0.176 4.304 4.470 0.017 0.000 0.233 88 S C 1.779 176.365 174.600 -0.022 0.000 1.016 88 S CA 1.394 59.574 58.200 -0.034 0.000 0.974 88 S CB -0.460 62.720 63.200 -0.033 0.000 0.786 88 S HN 0.641 nan 8.310 nan 0.000 0.492 89 N N 1.069 119.757 118.700 -0.020 0.000 2.459 89 N HA 0.121 4.871 4.740 0.017 0.000 0.181 89 N C 0.179 175.681 175.510 -0.013 0.000 1.046 89 N CA 0.215 53.256 53.050 -0.015 0.000 0.904 89 N CB -0.369 38.110 38.487 -0.013 0.000 0.964 89 N HN 0.459 nan 8.380 nan 0.000 0.444 90 L N 1.520 122.733 121.223 -0.016 0.000 2.456 90 L HA 0.063 4.413 4.340 0.017 0.000 0.272 90 L C -0.949 175.914 176.870 -0.013 0.000 1.189 90 L CA -1.251 53.581 54.840 -0.014 0.000 0.846 90 L CB 0.251 42.301 42.059 -0.015 0.000 1.111 90 L HN -0.107 nan 8.230 nan 0.000 0.475 91 P HA -0.142 nan 4.420 nan 0.000 0.217 91 P C 0.937 178.229 177.300 -0.012 0.000 1.148 91 P CA 1.294 64.388 63.100 -0.010 0.000 0.828 91 P CB 0.096 31.791 31.700 -0.009 0.000 0.783 92 T N -5.575 108.970 114.554 -0.015 0.000 3.200 92 T HA 0.561 4.921 4.350 0.017 0.000 0.284 92 T C 0.902 175.588 174.700 -0.022 0.000 1.009 92 T CA 0.016 62.105 62.100 -0.018 0.000 0.907 92 T CB -0.392 68.465 68.868 -0.018 0.000 1.120 92 T HN 0.297 nan 8.240 nan 0.000 0.534 93 G N 0.296 109.083 108.800 -0.021 0.000 2.601 93 G HA2 0.314 4.284 3.960 0.017 0.000 0.261 93 G HA3 0.314 4.284 3.960 0.017 0.000 0.261 93 G C 0.070 174.956 174.900 -0.024 0.000 1.289 93 G CA -0.369 44.715 45.100 -0.026 0.000 0.920 93 G HN 1.790 nan 8.290 nan 0.000 0.571 94 G N -1.773 107.010 108.800 -0.028 0.000 2.349 94 G HA2 0.580 4.550 3.960 0.017 0.000 0.294 94 G HA3 0.580 4.550 3.960 0.017 0.000 0.294 94 G C -1.215 173.673 174.900 -0.021 0.000 1.380 94 G CA 0.552 45.639 45.100 -0.021 0.000 0.811 94 G HN 1.222 nan 8.290 nan 0.000 0.519 95 D N -0.756 119.639 120.400 -0.009 0.000 2.443 95 D HA 0.366 5.016 4.640 0.017 0.000 0.239 95 D C 1.807 178.104 176.300 -0.004 0.000 1.136 95 D CA 0.951 54.951 54.000 -0.000 0.000 0.879 95 D CB 1.025 41.833 40.800 0.013 0.000 1.195 95 D HN 0.502 nan 8.370 nan 0.000 0.443 96 T N 0.285 114.838 114.554 -0.002 0.000 3.086 96 T HA 0.399 4.759 4.350 0.017 0.000 0.250 96 T C 1.241 175.948 174.700 0.011 0.000 1.074 96 T CA 0.273 62.370 62.100 -0.005 0.000 0.988 96 T CB 0.451 69.310 68.868 -0.015 0.000 0.988 96 T HN 0.564 nan 8.240 nan 0.000 0.530 97 G N 2.254 111.061 108.800 0.012 0.000 3.675 97 G HA2 -0.130 3.840 3.960 0.017 0.000 0.206 97 G HA3 -0.130 3.840 3.960 0.017 0.000 0.206 97 G C 0.570 175.476 174.900 0.010 0.000 1.086 97 G CA 0.334 45.441 45.100 0.011 0.000 0.894 97 G HN 0.543 nan 8.290 nan 0.000 0.412 98 D N 1.190 121.599 120.400 0.014 0.000 2.349 98 D HA 0.380 5.030 4.640 0.017 0.000 0.214 98 D C 1.796 178.112 176.300 0.027 0.000 1.063 98 D CA 0.860 54.870 54.000 0.015 0.000 0.847 98 D CB -0.131 40.677 40.800 0.014 0.000 0.933 98 D HN 1.591 nan 8.370 nan 0.000 0.513 99 G N 1.428 110.248 108.800 0.033 0.000 2.225 99 G HA2 -0.323 3.647 3.960 0.017 0.000 0.254 99 G HA3 -0.323 3.647 3.960 0.017 0.000 0.254 99 G C 0.874 175.817 174.900 0.072 0.000 0.988 99 G CA 0.464 45.590 45.100 0.043 0.000 0.625 99 G HN 0.673 nan 8.290 nan 0.000 0.527 100 I N -2.355 118.268 120.570 0.088 0.000 4.147 100 I HA 0.494 4.674 4.170 0.017 0.000 0.329 100 I C 0.101 176.378 176.117 0.268 0.000 1.424 100 I CA 0.172 61.579 61.300 0.179 0.000 1.127 100 I CB 1.079 39.154 38.000 0.125 0.000 1.128 100 I HN -0.063 nan 8.210 nan 0.000 0.417 101 T N 2.838 117.483 114.554 0.152 0.000 3.250 101 T HA 0.411 4.771 4.350 0.017 0.000 0.391 101 T C -0.285 174.441 174.700 0.043 0.000 1.502 101 T CA -0.258 61.929 62.100 0.144 0.000 1.320 101 T CB 0.622 69.550 68.868 0.102 0.000 1.102 101 T HN 0.128 nan 8.240 nan 0.000 0.610 102 M N 3.514 123.108 119.600 -0.011 0.000 2.238 102 M HA 0.518 5.008 4.480 0.017 0.000 0.347 102 M C -0.456 175.803 176.300 -0.068 0.000 1.173 102 M CA -0.604 54.662 55.300 -0.058 0.000 1.147 102 M CB 0.330 32.860 32.600 -0.118 0.000 1.547 102 M HN 0.585 nan 8.290 nan 0.000 0.455 103 M N 4.019 123.581 119.600 -0.062 0.000 2.263 103 M HA 0.608 5.098 4.480 0.017 0.000 0.295 103 M C -0.178 176.088 176.300 -0.057 0.000 1.028 103 M CA -0.488 54.771 55.300 -0.069 0.000 0.921 103 M CB 1.512 34.063 32.600 -0.082 0.000 1.601 103 M HN 0.817 nan 8.290 nan 0.000 0.440 104 G N 2.554 111.322 108.800 -0.053 0.000 2.634 104 G HA2 0.039 4.009 3.960 0.017 0.000 0.255 104 G HA3 0.039 4.009 3.960 0.017 0.000 0.255 104 G C -0.277 174.607 174.900 -0.027 0.000 1.205 104 G CA -0.592 44.484 45.100 -0.040 0.000 0.884 104 G HN 0.859 nan 8.290 nan 0.000 0.549 105 N N 0.062 118.750 118.700 -0.020 0.000 2.357 105 N HA 0.094 4.844 4.740 0.017 0.000 0.257 105 N C 1.408 176.916 175.510 -0.002 0.000 1.250 105 N CA 1.393 54.436 53.050 -0.012 0.000 0.862 105 N CB 0.339 38.821 38.487 -0.008 0.000 1.066 105 N HN 1.179 nan 8.380 nan 0.000 0.468 106 G N 2.506 111.303 108.800 -0.006 0.000 2.175 106 G HA2 -0.285 3.685 3.960 0.017 0.000 0.265 106 G HA3 -0.285 3.685 3.960 0.017 0.000 0.265 106 G C 1.027 175.924 174.900 -0.005 0.000 0.979 106 G CA 0.730 45.829 45.100 -0.002 0.000 0.663 106 G HN 0.838 nan 8.290 nan 0.000 0.533 107 G N 0.031 108.822 108.800 -0.015 0.000 2.498 107 G HA2 0.093 4.063 3.960 0.017 0.000 0.219 107 G HA3 0.093 4.063 3.960 0.017 0.000 0.219 107 G C 1.660 176.540 174.900 -0.033 0.000 1.119 107 G CA 1.388 46.474 45.100 -0.023 0.000 0.766 107 G HN 0.951 nan 8.290 nan 0.000 0.552 108 L N 0.810 122.016 121.223 -0.029 0.000 2.081 108 L HA -0.079 4.271 4.340 0.017 0.000 0.212 108 L C 2.535 179.426 176.870 0.035 0.000 1.080 108 L CA 2.518 57.359 54.840 0.002 0.000 0.754 108 L CB -0.449 41.622 42.059 0.021 0.000 0.893 108 L HN 0.457 nan 8.230 nan 0.000 0.433 109 E N -0.291 119.913 120.200 0.008 0.000 2.085 109 E HA -0.252 4.108 4.350 0.017 0.000 0.194 109 E C 2.175 178.772 176.600 -0.005 0.000 0.994 109 E CA 2.003 58.400 56.400 -0.006 0.000 0.801 109 E CB -0.233 29.448 29.700 -0.032 0.000 0.743 109 E HN 0.678 nan 8.360 nan 0.000 0.453 110 I N 0.912 121.478 120.570 -0.007 0.000 2.202 110 I HA -0.225 3.955 4.170 0.017 0.000 0.242 110 I C 2.704 178.851 176.117 0.050 0.000 1.091 110 I CA 0.919 62.226 61.300 0.012 0.000 1.368 110 I CB -0.564 37.443 38.000 0.012 0.000 1.058 110 I HN 0.157 nan 8.210 nan 0.000 0.410 111 A N 1.272 124.110 122.820 0.030 0.000 1.917 111 A HA -0.232 4.097 4.320 0.017 0.000 0.219 111 A C 2.446 180.157 177.584 0.211 0.000 1.182 111 A CA 1.728 53.804 52.037 0.064 0.000 0.633 111 A CB -0.646 18.299 19.000 -0.092 0.000 0.819 111 A HN 0.348 nan 8.150 nan 0.000 0.448 112 R N -0.789 119.821 120.500 0.183 0.000 2.081 112 R HA -0.014 4.336 4.340 0.017 0.000 0.235 112 R C 2.040 178.381 176.300 0.068 0.000 1.131 112 R CA 1.419 57.592 56.100 0.121 0.000 0.960 112 R CB -0.482 29.851 30.300 0.055 0.000 0.856 112 R HN 0.515 nan 8.270 nan 0.000 0.436 113 L N 0.028 121.287 121.223 0.061 0.000 2.141 113 L HA -0.150 4.200 4.340 0.017 0.000 0.209 113 L C 2.610 179.601 176.870 0.202 0.000 1.094 113 L CA 0.899 55.781 54.840 0.069 0.000 0.763 113 L CB -0.338 41.713 42.059 -0.014 0.000 0.908 113 L HN 0.202 nan 8.230 nan 0.000 0.437 114 S N -0.251 115.544 115.700 0.159 0.000 2.345 114 S HA -0.139 4.341 4.470 0.017 0.000 0.220 114 S C 2.173 176.764 174.600 -0.015 0.000 1.031 114 S CA 1.209 59.382 58.200 -0.045 0.000 0.996 114 S CB -0.076 63.036 63.200 -0.146 0.000 0.882 114 S HN 0.422 nan 8.310 nan 0.000 0.445 115 A N 0.831 123.685 122.820 0.056 0.000 1.902 115 A HA 0.104 4.434 4.320 0.017 0.000 0.217 115 A C 2.339 179.923 177.584 -0.001 0.000 1.181 115 A CA 1.860 53.929 52.037 0.054 0.000 0.623 115 A CB -1.633 17.431 19.000 0.107 0.000 0.818 115 A HN 0.639 nan 8.150 nan 0.000 0.443 116 G N -0.719 108.079 108.800 -0.004 0.000 2.432 116 G HA2 0.041 4.011 3.960 0.017 0.000 0.219 116 G HA3 0.041 4.011 3.960 0.017 0.000 0.219 116 G C 1.466 176.333 174.900 -0.055 0.000 1.135 116 G CA 1.241 46.311 45.100 -0.050 0.000 0.767 116 G HN 0.702 nan 8.290 nan 0.000 0.550 117 G N 1.060 109.860 108.800 -0.000 0.000 2.402 117 G HA2 0.064 4.034 3.960 0.017 0.000 0.216 117 G HA3 0.064 4.034 3.960 0.017 0.000 0.216 117 G C 2.034 176.914 174.900 -0.034 0.000 1.162 117 G CA 1.456 46.563 45.100 0.012 0.000 0.777 117 G HN 0.599 nan 8.290 nan 0.000 0.539 118 A N 0.147 122.938 122.820 -0.048 0.000 1.902 118 A HA 0.083 4.413 4.320 0.017 0.000 0.217 118 A C 2.613 180.149 177.584 -0.080 0.000 1.181 118 A CA 1.810 53.810 52.037 -0.061 0.000 0.623 118 A CB -0.671 18.297 19.000 -0.053 0.000 0.818 118 A HN 0.243 nan 8.150 nan 0.000 0.443 119 V N 0.111 119.952 119.914 -0.122 0.000 2.261 119 V HA -0.224 3.906 4.120 0.017 0.000 0.246 119 V C 2.662 178.582 176.094 -0.290 0.000 1.047 119 V CA 2.205 64.347 62.300 -0.263 0.000 1.015 119 V CB -0.693 30.910 31.823 -0.367 0.000 0.642 119 V HN 0.507 nan 8.190 nan 0.000 0.446 120 E N -0.239 119.841 120.200 -0.200 0.000 2.077 120 E HA -0.206 4.153 4.350 0.017 0.000 0.193 120 E C 2.096 178.653 176.600 -0.073 0.000 0.989 120 E CA 1.173 57.488 56.400 -0.141 0.000 0.800 120 E CB -0.441 29.202 29.700 -0.095 0.000 0.746 120 E HN 0.430 nan 8.360 nan 0.000 0.452 121 L N 0.946 122.141 121.223 -0.047 0.000 2.046 121 L HA -0.130 4.220 4.340 0.017 0.000 0.208 121 L C 2.174 179.047 176.870 0.005 0.000 1.077 121 L CA 1.862 56.700 54.840 -0.004 0.000 0.747 121 L CB -0.940 41.125 42.059 0.009 0.000 0.896 121 L HN 0.040 nan 8.230 nan 0.000 0.432 122 T N -0.476 114.067 114.554 -0.017 0.000 2.746 122 T HA -0.213 4.147 4.350 0.017 0.000 0.267 122 T C 1.998 176.736 174.700 0.062 0.000 1.039 122 T CA 1.573 63.685 62.100 0.020 0.000 1.142 122 T CB -0.246 68.638 68.868 0.026 0.000 0.866 122 T HN 0.343 nan 8.240 nan 0.000 0.444 123 R N 0.909 121.433 120.500 0.041 0.000 2.083 123 R HA -0.063 4.287 4.340 0.017 0.000 0.237 123 R C 2.489 178.839 176.300 0.082 0.000 1.137 123 R CA 1.374 57.547 56.100 0.123 0.000 0.951 123 R CB -0.049 30.284 30.300 0.054 0.000 0.851 123 R HN 0.304 nan 8.270 nan 0.000 0.434 124 R N -0.280 120.248 120.500 0.046 0.000 2.153 124 R HA -0.016 4.334 4.340 0.017 0.000 0.218 124 R C 2.203 178.534 176.300 0.053 0.000 1.072 124 R CA 0.906 57.035 56.100 0.047 0.000 0.990 124 R CB 0.004 30.327 30.300 0.037 0.000 0.889 124 R HN 0.147 nan 8.270 nan 0.000 0.452 125 V N 1.029 120.977 119.914 0.056 0.000 2.379 125 V HA -0.162 3.968 4.120 0.017 0.000 0.245 125 V C 2.454 178.580 176.094 0.053 0.000 1.044 125 V CA 1.865 64.200 62.300 0.058 0.000 1.036 125 V CB -0.487 31.372 31.823 0.060 0.000 0.664 125 V HN 0.327 nan 8.190 nan 0.000 0.453 126 A N 0.729 123.584 122.820 0.058 0.000 1.933 126 A HA -0.222 4.108 4.320 0.017 0.000 0.218 126 A C 2.457 180.068 177.584 0.044 0.000 1.175 126 A CA 2.348 54.416 52.037 0.051 0.000 0.628 126 A CB -0.983 18.055 19.000 0.064 0.000 0.814 126 A HN 0.624 nan 8.150 nan 0.000 0.444 127 T N -3.804 110.780 114.554 0.051 0.000 3.007 127 T HA 0.273 4.633 4.350 0.017 0.000 0.270 127 T C 1.542 176.263 174.700 0.035 0.000 1.107 127 T CA 1.353 63.478 62.100 0.041 0.000 1.118 127 T CB -0.444 68.450 68.868 0.044 0.000 0.889 127 T HN 1.792 nan 8.240 nan 0.000 0.506 128 G N 1.045 109.868 108.800 0.039 0.000 2.179 128 G HA2 -0.335 3.635 3.960 0.017 0.000 0.260 128 G HA3 -0.335 3.635 3.960 0.017 0.000 0.260 128 G C 0.572 175.496 174.900 0.039 0.000 0.977 128 G CA 0.704 45.826 45.100 0.037 0.000 0.641 128 G HN 0.644 nan 8.290 nan 0.000 0.533 129 E N -0.494 119.730 120.200 0.040 0.000 2.077 129 E HA 0.029 4.388 4.350 0.017 0.000 0.193 129 E C 1.002 177.630 176.600 0.047 0.000 0.989 129 E CA 0.697 57.121 56.400 0.040 0.000 0.800 129 E CB -0.055 29.668 29.700 0.039 0.000 0.746 129 E HN 0.618 nan 8.360 nan 0.000 0.452 130 L N 0.280 121.536 121.223 0.054 0.000 2.342 130 L HA 0.194 4.544 4.340 0.017 0.000 0.271 130 L C 1.306 178.217 176.870 0.069 0.000 1.008 130 L CA -0.364 54.515 54.840 0.066 0.000 0.818 130 L CB 1.916 44.021 42.059 0.076 0.000 1.296 130 L HN 0.012 nan 8.230 nan 0.000 0.427 131 S N 0.786 116.532 115.700 0.076 0.000 2.425 131 S HA 0.354 4.834 4.470 0.017 0.000 0.225 131 S C 0.573 175.231 174.600 0.098 0.000 1.024 131 S CA 0.430 58.678 58.200 0.079 0.000 0.951 131 S CB 0.243 63.489 63.200 0.078 0.000 0.796 131 S HN 0.795 nan 8.310 nan 0.000 0.498 132 A N -0.900 121.991 122.820 0.119 0.000 2.438 132 A HA 0.785 5.115 4.320 0.017 0.000 0.301 132 A C -0.309 177.382 177.584 0.178 0.000 1.101 132 A CA -0.398 51.733 52.037 0.156 0.000 0.621 132 A CB 0.494 19.613 19.000 0.198 0.000 1.350 132 A HN 1.386 nan 8.150 nan 0.000 0.496 133 G N -1.974 106.969 108.800 0.238 0.000 2.466 133 G HA2 0.562 4.532 3.960 0.017 0.000 0.291 133 G HA3 0.562 4.532 3.960 0.017 0.000 0.291 133 G C -2.295 172.808 174.900 0.337 0.000 1.460 133 G CA -0.322 44.932 45.100 0.257 0.000 0.791 133 G HN 1.526 nan 8.290 nan 0.000 0.505 134 Y N 0.667 121.113 120.300 0.244 0.000 2.338 134 Y HA 0.611 5.171 4.550 0.016 0.000 0.333 134 Y C 0.128 176.119 175.900 0.152 0.000 0.968 134 Y CA -0.584 57.670 58.100 0.256 0.000 1.123 134 Y CB 1.946 40.570 38.460 0.274 0.000 1.165 134 Y HN 0.842 nan 8.280 nan 0.000 0.452 135 A N 6.337 129.175 122.820 0.031 0.000 2.341 135 A HA 0.399 4.729 4.320 0.017 0.000 0.326 135 A C -1.152 176.491 177.584 0.099 0.000 1.402 135 A CA -0.595 51.460 52.037 0.030 0.000 0.957 135 A CB 0.105 19.077 19.000 -0.048 0.000 1.151 135 A HN 0.691 nan 8.150 nan 0.000 0.533 136 L N 5.712 127.057 121.223 0.204 0.000 2.423 136 L HA 0.331 4.681 4.340 0.017 0.000 0.249 136 L C 0.306 177.235 176.870 0.100 0.000 1.276 136 L CA -0.026 54.986 54.840 0.287 0.000 1.199 136 L CB -0.547 41.604 42.059 0.154 0.000 1.407 136 L HN 0.548 nan 8.230 nan 0.000 0.410 137 V N 0.998 120.789 119.914 -0.204 0.000 3.170 137 V HA 0.584 4.714 4.120 0.017 0.000 0.309 137 V C -0.046 175.673 176.094 -0.625 0.000 1.071 137 V CA -0.722 61.061 62.300 -0.861 0.000 1.063 137 V CB 1.528 32.983 31.823 -0.614 0.000 1.123 137 V HN 0.795 nan 8.190 nan 0.000 0.464 138 N N 1.361 119.536 118.700 -0.875 0.000 2.647 138 N HA 0.391 5.141 4.740 0.017 0.000 0.259 138 N C -3.281 172.077 175.510 -0.254 0.000 1.098 138 N CA -1.066 51.796 53.050 -0.314 0.000 0.984 138 N CB 2.944 41.379 38.487 -0.087 0.000 1.683 138 N HN 0.620 nan 8.380 nan 0.000 0.501 139 P HA 0.269 nan 4.420 nan 0.000 0.272 139 P C -2.747 174.533 177.300 -0.035 0.000 1.230 139 P CA -0.769 62.305 63.100 -0.043 0.000 0.788 139 P CB 0.422 32.109 31.700 -0.022 0.000 0.949 140 P HA 0.135 nan 4.420 nan 0.000 0.277 140 P C 0.525 177.871 177.300 0.077 0.000 1.276 140 P CA 0.120 63.249 63.100 0.048 0.000 0.788 140 P CB 0.409 32.185 31.700 0.126 0.000 1.114 141 G N -1.607 107.240 108.800 0.079 0.000 2.649 141 G HA2 -0.030 3.940 3.960 0.017 0.000 0.199 141 G HA3 -0.030 3.940 3.960 0.017 0.000 0.199 141 G C 1.097 176.103 174.900 0.176 0.000 1.085 141 G CA 0.306 45.483 45.100 0.129 0.000 0.804 141 G HN 0.731 nan 8.290 nan 0.000 0.671 142 H N -1.498 117.526 119.070 -0.076 0.000 2.524 142 H HA 0.137 4.703 4.556 0.016 0.000 0.282 142 H C 1.828 177.081 175.328 -0.125 0.000 1.016 142 H CA 0.788 56.767 56.048 -0.115 0.000 1.270 142 H CB -0.087 29.577 29.762 -0.163 0.000 1.394 142 H HN 0.273 nan 8.280 nan 0.000 0.568 143 H N 1.065 120.110 119.070 -0.042 0.000 2.535 143 H HA 0.325 4.891 4.556 0.016 0.000 0.273 143 H C 0.806 176.101 175.328 -0.055 0.000 0.983 143 H CA 0.507 56.471 56.048 -0.140 0.000 1.238 143 H CB 0.005 29.732 29.762 -0.058 0.000 1.412 143 H HN 0.504 nan 8.280 nan 0.000 0.562 144 A N 4.267 127.163 122.820 0.127 0.000 2.395 144 A HA 0.253 4.583 4.320 0.017 0.000 0.286 144 A C -1.931 175.722 177.584 0.115 0.000 1.193 144 A CA -1.084 51.013 52.037 0.100 0.000 0.852 144 A CB 0.345 19.430 19.000 0.142 0.000 1.118 144 A HN 0.089 nan 8.150 nan 0.000 0.524 145 P HA 0.111 nan 4.420 nan 0.000 0.302 145 P C 0.566 177.885 177.300 0.031 0.000 1.307 145 P CA -0.197 62.898 63.100 -0.009 0.000 0.754 145 P CB 0.594 32.259 31.700 -0.057 0.000 1.298 146 H N -0.350 118.652 119.070 -0.113 0.000 2.353 146 H HA -0.126 4.440 4.556 0.016 0.000 0.298 146 H C 1.326 176.682 175.328 0.047 0.000 1.103 146 H CA 2.243 58.230 56.048 -0.102 0.000 1.293 146 H CB -0.114 29.564 29.762 -0.141 0.000 1.372 146 H HN 0.358 nan 8.280 nan 0.000 0.501 147 N N -0.455 118.212 118.700 -0.054 0.000 2.282 147 N HA 0.317 5.067 4.740 0.017 0.000 0.240 147 N C -1.170 174.224 175.510 -0.194 0.000 1.182 147 N CA 0.451 53.444 53.050 -0.094 0.000 0.874 147 N CB 0.537 39.031 38.487 0.013 0.000 1.126 147 N HN 0.345 nan 8.380 nan 0.000 0.516 148 A N -0.061 122.488 122.820 -0.452 0.000 2.610 148 A HA 0.727 5.057 4.320 0.017 0.000 0.291 148 A C -1.431 175.815 177.584 -0.564 0.000 1.086 148 A CA -0.569 51.226 52.037 -0.403 0.000 0.677 148 A CB 0.978 19.886 19.000 -0.152 0.000 1.278 148 A HN 0.141 nan 8.150 nan 0.000 0.414 149 A N 0.683 123.396 122.820 -0.179 0.000 2.293 149 A HA 0.889 5.219 4.320 0.017 0.000 0.302 149 A C -0.231 177.336 177.584 -0.027 0.000 1.119 149 A CA -0.158 51.852 52.037 -0.045 0.000 0.823 149 A CB 0.827 19.857 19.000 0.049 0.000 1.097 149 A HN 1.795 nan 8.150 nan 0.000 0.491 150 M N 1.175 120.782 119.600 0.013 0.000 2.490 150 M HA 0.494 4.984 4.480 0.017 0.000 0.286 150 M C 0.275 176.608 176.300 0.055 0.000 1.185 150 M CA 0.688 56.004 55.300 0.026 0.000 0.912 150 M CB 1.732 34.335 32.600 0.005 0.000 1.744 150 M HN 1.991 nan 8.290 nan 0.000 0.494 151 G N 3.504 112.269 108.800 -0.058 0.000 2.412 151 G HA2 -0.267 3.703 3.960 0.017 0.000 0.297 151 G HA3 -0.267 3.703 3.960 0.017 0.000 0.297 151 G C 0.119 174.802 174.900 -0.362 0.000 0.965 151 G CA 0.999 45.831 45.100 -0.446 0.000 1.134 151 G HN 1.258 nan 8.290 nan 0.000 0.511 152 F N -4.681 115.307 119.950 0.063 0.000 2.544 152 F HA -0.292 4.244 4.527 0.016 0.000 0.389 152 F C 1.297 177.131 175.800 0.057 0.000 0.588 152 F CA 0.087 58.122 58.000 0.058 0.000 1.461 152 F CB -2.048 37.020 39.000 0.113 0.000 1.995 152 F HN 0.541 nan 8.300 nan 0.000 0.282 153 C N 2.401 121.824 119.300 0.206 0.000 2.295 153 C HA 0.487 4.957 4.460 0.017 0.000 0.331 153 C C 1.830 176.826 174.990 0.010 0.000 1.280 153 C CA -0.851 58.242 59.018 0.125 0.000 1.746 153 C CB 0.571 28.411 27.740 0.167 0.000 2.328 153 C HN 0.228 nan 8.230 nan 0.000 0.521 154 I N 0.811 121.313 120.570 -0.112 0.000 2.499 154 I HA 0.235 4.415 4.170 0.017 0.000 0.243 154 I C 0.490 176.285 176.117 -0.537 0.000 1.085 154 I CA 1.107 62.179 61.300 -0.380 0.000 1.422 154 I CB -0.718 36.925 38.000 -0.596 0.000 1.165 154 I HN 0.470 nan 8.210 nan 0.000 0.440 155 F N 0.069 120.021 119.950 0.003 0.000 2.579 155 F HA 0.344 4.881 4.527 0.016 0.000 0.324 155 F C 0.571 176.477 175.800 0.177 0.000 1.058 155 F CA -0.954 57.029 58.000 -0.028 0.000 0.944 155 F CB 1.099 40.089 39.000 -0.016 0.000 1.245 155 F HN -0.156 nan 8.300 nan 0.000 0.477 156 N N 1.873 120.990 118.700 0.695 0.000 2.508 156 N HA 0.081 4.831 4.740 0.017 0.000 0.253 156 N C 0.681 176.364 175.510 0.288 0.000 1.145 156 N CA -0.159 53.127 53.050 0.392 0.000 0.973 156 N CB 0.092 38.751 38.487 0.287 0.000 1.305 156 N HN 0.470 nan 8.380 nan 0.000 0.506 157 N N 0.791 119.609 118.700 0.197 0.000 2.094 157 N HA -0.203 4.546 4.740 0.017 0.000 0.191 157 N C 1.636 177.199 175.510 0.089 0.000 1.023 157 N CA 1.998 55.119 53.050 0.119 0.000 0.857 157 N CB -0.529 37.979 38.487 0.035 0.000 1.013 157 N HN 0.642 nan 8.380 nan 0.000 0.426 158 T N -2.030 112.570 114.554 0.076 0.000 2.904 158 T HA 0.067 4.427 4.350 0.017 0.000 0.267 158 T C 2.125 176.914 174.700 0.148 0.000 1.059 158 T CA 1.101 63.233 62.100 0.053 0.000 1.137 158 T CB -0.277 68.590 68.868 -0.002 0.000 0.879 158 T HN 0.007 nan 8.240 nan 0.000 0.467 159 S N 1.028 116.876 115.700 0.247 0.000 2.371 159 S HA 0.028 4.508 4.470 0.017 0.000 0.224 159 S C 2.234 177.039 174.600 0.342 0.000 1.029 159 S CA 0.826 59.290 58.200 0.441 0.000 0.978 159 S CB -0.479 62.923 63.200 0.337 0.000 0.833 159 S HN 0.380 nan 8.310 nan 0.000 0.466 160 V N 2.244 122.281 119.914 0.206 0.000 2.332 160 V HA -0.235 3.895 4.120 0.017 0.000 0.248 160 V C 2.630 178.829 176.094 0.174 0.000 1.055 160 V CA 1.813 64.210 62.300 0.162 0.000 1.038 160 V CB -1.187 30.705 31.823 0.115 0.000 0.651 160 V HN 0.539 nan 8.190 nan 0.000 0.450 161 A N -0.131 122.769 122.820 0.134 0.000 1.873 161 A HA -0.043 4.286 4.320 0.017 0.000 0.215 161 A C 2.430 180.109 177.584 0.158 0.000 1.186 161 A CA 1.918 54.019 52.037 0.108 0.000 0.616 161 A CB -0.781 18.238 19.000 0.031 0.000 0.823 161 A HN 0.558 nan 8.150 nan 0.000 0.442 162 A N -0.428 122.474 122.820 0.136 0.000 1.902 162 A HA 0.121 4.451 4.320 0.017 0.000 0.217 162 A C 2.398 180.064 177.584 0.138 0.000 1.181 162 A CA 1.918 53.981 52.037 0.043 0.000 0.623 162 A CB -1.371 17.543 19.000 -0.145 0.000 0.818 162 A HN 0.726 nan 8.150 nan 0.000 0.443 163 G N -1.795 107.224 108.800 0.365 0.000 2.422 163 G HA2 -0.263 3.707 3.960 0.017 0.000 0.218 163 G HA3 -0.263 3.707 3.960 0.017 0.000 0.218 163 G C 1.538 176.573 174.900 0.225 0.000 1.146 163 G CA 1.245 46.577 45.100 0.388 0.000 0.769 163 G HN 0.604 nan 8.290 nan 0.000 0.547 164 Y N 1.924 122.280 120.300 0.094 0.000 2.145 164 Y HA 0.006 4.566 4.550 0.016 0.000 0.286 164 Y C 2.945 178.862 175.900 0.030 0.000 1.145 164 Y CA 1.620 59.749 58.100 0.049 0.000 1.148 164 Y CB -0.386 38.094 38.460 0.033 0.000 0.981 164 Y HN 0.244 nan 8.280 nan 0.000 0.507 165 A N 1.029 123.936 122.820 0.145 0.000 1.917 165 A HA -0.217 4.112 4.320 0.017 0.000 0.219 165 A C 2.314 179.860 177.584 -0.063 0.000 1.182 165 A CA 1.871 53.922 52.037 0.023 0.000 0.633 165 A CB -0.581 18.448 19.000 0.048 0.000 0.819 165 A HN 0.447 nan 8.150 nan 0.000 0.448 166 R N -0.730 119.749 120.500 -0.035 0.000 2.070 166 R HA -0.061 4.289 4.340 0.017 0.000 0.232 166 R C 2.440 178.705 176.300 -0.057 0.000 1.138 166 R CA 1.654 57.732 56.100 -0.037 0.000 0.936 166 R CB -0.997 29.311 30.300 0.012 0.000 0.839 166 R HN 0.534 nan 8.270 nan 0.000 0.429 167 A N 0.022 122.804 122.820 -0.062 0.000 1.943 167 A HA 0.024 4.354 4.320 0.017 0.000 0.213 167 A C 2.312 179.805 177.584 -0.152 0.000 1.181 167 A CA 0.784 52.779 52.037 -0.071 0.000 0.653 167 A CB 0.004 18.990 19.000 -0.024 0.000 0.833 167 A HN 0.106 nan 8.150 nan 0.000 0.451 168 V N -0.312 119.415 119.914 -0.311 0.000 2.581 168 V HA 0.017 4.146 4.120 0.017 0.000 0.240 168 V C 2.180 178.069 176.094 -0.342 0.000 1.054 168 V CA 1.083 63.131 62.300 -0.419 0.000 1.076 168 V CB -0.547 30.763 31.823 -0.855 0.000 0.748 168 V HN 0.482 nan 8.190 nan 0.000 0.474 169 L N 0.791 121.802 121.223 -0.354 0.000 2.492 169 L HA 0.303 4.653 4.340 0.017 0.000 0.223 169 L C 1.805 178.609 176.870 -0.110 0.000 1.132 169 L CA 0.929 55.659 54.840 -0.183 0.000 0.850 169 L CB -0.661 41.330 42.059 -0.113 0.000 0.966 169 L HN 0.576 nan 8.230 nan 0.000 0.454 170 G N 0.497 109.231 108.800 -0.110 0.000 2.153 170 G HA2 -0.322 3.648 3.960 0.017 0.000 0.252 170 G HA3 -0.322 3.648 3.960 0.017 0.000 0.252 170 G C 0.316 175.179 174.900 -0.062 0.000 0.994 170 G CA 0.008 45.063 45.100 -0.074 0.000 0.698 170 G HN 0.261 nan 8.290 nan 0.000 0.521 171 M N -0.210 119.351 119.600 -0.064 0.000 2.245 171 M HA 0.296 4.786 4.480 0.017 0.000 0.344 171 M C 1.415 177.674 176.300 -0.067 0.000 1.170 171 M CA 0.491 55.755 55.300 -0.060 0.000 1.135 171 M CB 0.501 33.069 32.600 -0.054 0.000 1.574 171 M HN 0.233 nan 8.290 nan 0.000 0.452 172 E N 1.438 121.592 120.200 -0.076 0.000 2.276 172 E HA 0.097 4.457 4.350 0.017 0.000 0.193 172 E C -0.310 176.226 176.600 -0.107 0.000 0.983 172 E CA 0.821 57.169 56.400 -0.087 0.000 0.861 172 E CB 0.427 30.071 29.700 -0.094 0.000 0.817 172 E HN 0.457 nan 8.360 nan 0.000 0.485 173 R N 0.142 120.573 120.500 -0.115 0.000 2.564 173 R HA 0.573 4.923 4.340 0.017 0.000 0.284 173 R C -1.538 174.753 176.300 -0.015 0.000 1.031 173 R CA -0.540 55.501 56.100 -0.097 0.000 0.904 173 R CB 2.601 32.688 30.300 -0.355 0.000 1.199 173 R HN -0.148 nan 8.270 nan 0.000 0.443 174 V N 1.402 121.340 119.914 0.040 0.000 2.789 174 V HA 0.746 4.876 4.120 0.017 0.000 0.311 174 V C -0.616 175.474 176.094 -0.006 0.000 1.073 174 V CA -0.900 61.385 62.300 -0.024 0.000 0.921 174 V CB 2.033 33.757 31.823 -0.165 0.000 1.009 174 V HN 0.911 nan 8.190 nan 0.000 0.426 175 A N 4.936 127.740 122.820 -0.026 0.000 2.330 175 A HA 0.903 5.233 4.320 0.017 0.000 0.327 175 A C -0.799 176.691 177.584 -0.156 0.000 1.155 175 A CA -0.513 51.454 52.037 -0.116 0.000 0.803 175 A CB 0.734 19.708 19.000 -0.043 0.000 1.208 175 A HN 0.760 nan 8.150 nan 0.000 0.477 176 I N 3.065 123.530 120.570 -0.176 0.000 2.382 176 I HA 0.243 4.423 4.170 0.017 0.000 0.285 176 I C -0.862 175.187 176.117 -0.114 0.000 1.007 176 I CA -0.603 60.607 61.300 -0.150 0.000 1.142 176 I CB 1.516 39.448 38.000 -0.114 0.000 1.289 176 I HN 0.544 nan 8.210 nan 0.000 0.453 177 L N 7.020 128.151 121.223 -0.152 0.000 2.265 177 L HA 0.490 4.840 4.340 0.017 0.000 0.289 177 L C -0.652 176.124 176.870 -0.157 0.000 1.033 177 L CA 0.202 54.980 54.840 -0.102 0.000 0.814 177 L CB 1.015 43.016 42.059 -0.096 0.000 1.203 177 L HN 0.436 nan 8.230 nan 0.000 0.423 178 D N 4.552 124.946 120.400 -0.009 0.000 2.453 178 D HA 0.209 4.859 4.640 0.017 0.000 0.238 178 D C -0.281 176.137 176.300 0.197 0.000 1.088 178 D CA -0.496 53.502 54.000 -0.003 0.000 0.854 178 D CB 0.643 41.509 40.800 0.111 0.000 1.076 178 D HN 0.599 nan 8.370 nan 0.000 0.533 179 W N 3.531 124.899 121.300 0.114 0.000 3.132 179 W HA 0.359 5.034 4.660 0.025 0.000 0.364 179 W C 0.075 176.694 176.519 0.167 0.000 1.129 179 W CA -0.926 56.541 57.345 0.203 0.000 1.815 179 W CB -0.773 28.839 29.460 0.252 0.000 1.099 179 W HN 0.143 nan 8.180 nan 0.000 0.605 180 D N 1.601 122.172 120.400 0.285 0.000 2.548 180 D HA -0.155 4.495 4.640 0.017 0.000 0.231 180 D C 1.281 177.792 176.300 0.351 0.000 1.142 180 D CA 0.505 54.631 54.000 0.210 0.000 0.866 180 D CB 2.088 42.830 40.800 -0.097 0.000 1.190 180 D HN 0.069 nan 8.370 nan 0.000 0.469 181 V N 4.048 124.112 119.914 0.250 0.000 2.913 181 V HA -0.135 3.995 4.120 0.017 0.000 0.260 181 V C 0.316 176.498 176.094 0.147 0.000 1.098 181 V CA 1.333 63.743 62.300 0.184 0.000 1.121 181 V CB -0.593 31.244 31.823 0.025 0.000 0.714 181 V HN 0.499 nan 8.190 nan 0.000 0.487 182 H N -0.680 118.697 119.070 0.513 0.000 2.483 182 H HA 0.355 4.922 4.556 0.018 0.000 0.338 182 H C 0.236 175.828 175.328 0.441 0.000 1.152 182 H CA -0.530 55.821 56.048 0.504 0.000 1.264 182 H CB 0.485 30.621 29.762 0.624 0.000 1.510 182 H HN 0.354 nan 8.280 nan 0.000 0.530 183 H N 1.494 120.663 119.070 0.165 0.000 3.004 183 H HA -0.006 4.560 4.556 0.016 0.000 0.316 183 H C 0.536 175.813 175.328 -0.084 0.000 1.014 183 H CA -0.324 55.589 56.048 -0.226 0.000 1.454 183 H CB 0.512 29.923 29.762 -0.585 0.000 1.472 183 H HN 0.966 nan 8.280 nan 0.000 0.571 184 G N 5.374 113.965 108.800 -0.347 0.000 3.180 184 G HA2 -0.164 3.806 3.960 0.017 0.000 0.252 184 G HA3 -0.164 3.806 3.960 0.017 0.000 0.252 184 G C 1.248 175.765 174.900 -0.639 0.000 0.871 184 G CA -0.139 44.726 45.100 -0.392 0.000 1.979 184 G HN 0.861 nan 8.290 nan 0.000 0.624 185 N N 0.835 119.048 118.700 -0.813 0.000 2.166 185 N HA -0.113 4.636 4.740 0.017 0.000 0.186 185 N C 2.106 177.487 175.510 -0.216 0.000 1.019 185 N CA 1.385 54.100 53.050 -0.559 0.000 0.856 185 N CB -0.576 37.734 38.487 -0.295 0.000 0.993 185 N HN 0.256 nan 8.380 nan 0.000 0.426 186 G N 0.622 109.336 108.800 -0.143 0.000 2.421 186 G HA2 -0.229 3.741 3.960 0.017 0.000 0.216 186 G HA3 -0.229 3.741 3.960 0.017 0.000 0.216 186 G C 1.493 176.388 174.900 -0.008 0.000 1.171 186 G CA 1.618 46.691 45.100 -0.045 0.000 0.775 186 G HN 0.434 nan 8.290 nan 0.000 0.543 187 T N 0.299 114.874 114.554 0.035 0.000 2.821 187 T HA -0.118 4.242 4.350 0.017 0.000 0.267 187 T C 2.251 177.089 174.700 0.229 0.000 1.046 187 T CA 1.477 63.677 62.100 0.167 0.000 1.139 187 T CB -0.220 68.763 68.868 0.192 0.000 0.871 187 T HN 0.449 nan 8.240 nan 0.000 0.454 188 Q N 1.030 120.921 119.800 0.152 0.000 2.061 188 Q HA -0.236 4.114 4.340 0.017 0.000 0.204 188 Q C 2.094 178.262 176.000 0.279 0.000 0.984 188 Q CA 2.191 58.156 55.803 0.270 0.000 0.846 188 Q CB -0.277 28.608 28.738 0.243 0.000 0.902 188 Q HN 0.539 nan 8.270 nan 0.000 0.421 189 D N -0.292 120.142 120.400 0.057 0.000 2.104 189 D HA -0.170 4.480 4.640 0.017 0.000 0.194 189 D C 1.810 178.102 176.300 -0.014 0.000 0.994 189 D CA 1.646 55.617 54.000 -0.049 0.000 0.830 189 D CB -0.137 40.592 40.800 -0.118 0.000 0.959 189 D HN 0.410 nan 8.370 nan 0.000 0.452 190 I N -0.956 119.549 120.570 -0.109 0.000 2.252 190 I HA -0.146 4.034 4.170 0.017 0.000 0.245 190 I C 1.068 176.900 176.117 -0.475 0.000 1.102 190 I CA 0.841 61.906 61.300 -0.393 0.000 1.385 190 I CB -0.149 37.467 38.000 -0.640 0.000 1.064 190 I HN 0.202 nan 8.210 nan 0.000 0.414 191 W N -0.446 120.917 121.300 0.104 0.000 3.239 191 W HA 0.095 4.765 4.660 0.017 0.000 0.368 191 W C 1.910 178.531 176.519 0.171 0.000 1.154 191 W CA -0.699 56.707 57.345 0.100 0.000 1.860 191 W CB -0.396 29.102 29.460 0.063 0.000 1.094 191 W HN 0.187 nan 8.180 nan 0.000 0.643 192 W N 1.806 123.181 121.300 0.125 0.000 2.304 192 W HA -0.305 4.364 4.660 0.016 0.000 0.315 192 W C 0.359 176.947 176.519 0.115 0.000 1.233 192 W CA 1.898 59.306 57.345 0.106 0.000 1.261 192 W CB -0.295 29.194 29.460 0.048 0.000 1.150 192 W HN -0.026 nan 8.180 nan 0.000 0.494 193 N N -0.016 118.803 118.700 0.198 0.000 2.322 193 N HA -0.041 4.709 4.740 0.017 0.000 0.194 193 N C -0.833 174.723 175.510 0.076 0.000 1.126 193 N CA 0.226 53.316 53.050 0.067 0.000 0.845 193 N CB -0.007 38.545 38.487 0.108 0.000 0.976 193 N HN -0.098 nan 8.380 nan 0.000 0.475 194 D N 0.162 120.645 120.400 0.138 0.000 2.471 194 D HA 0.156 4.806 4.640 0.017 0.000 0.245 194 D C -1.981 174.356 176.300 0.062 0.000 1.116 194 D CA -2.265 51.823 54.000 0.147 0.000 0.853 194 D CB 1.905 42.906 40.800 0.335 0.000 1.123 194 D HN -0.005 nan 8.370 nan 0.000 0.540 195 P HA -0.043 nan 4.420 nan 0.000 0.241 195 P C 0.902 178.056 177.300 -0.244 0.000 1.191 195 P CA 0.299 63.166 63.100 -0.388 0.000 0.771 195 P CB 0.236 31.552 31.700 -0.640 0.000 0.929 196 S N -1.269 114.373 115.700 -0.095 0.000 2.561 196 S HA 0.084 4.564 4.470 0.017 0.000 0.225 196 S C 0.680 175.226 174.600 -0.090 0.000 0.977 196 S CA -0.026 58.139 58.200 -0.058 0.000 0.926 196 S CB -0.599 62.568 63.200 -0.055 0.000 0.769 196 S HN -0.063 nan 8.310 nan 0.000 0.533 197 V N 2.411 122.206 119.914 -0.198 0.000 2.488 197 V HA 0.462 4.592 4.120 0.017 0.000 0.293 197 V C -0.797 175.098 176.094 -0.332 0.000 1.027 197 V CA -0.873 61.170 62.300 -0.428 0.000 0.862 197 V CB 1.499 32.603 31.823 -1.197 0.000 1.008 197 V HN 0.448 nan 8.190 nan 0.000 0.428 198 L N 6.049 126.986 121.223 -0.476 0.000 2.290 198 L HA 0.698 5.048 4.340 0.017 0.000 0.284 198 L C 0.548 177.249 176.870 -0.282 0.000 1.078 198 L CA 0.699 55.225 54.840 -0.523 0.000 0.815 198 L CB 1.358 42.737 42.059 -1.134 0.000 1.162 198 L HN 0.841 nan 8.230 nan 0.000 0.435 199 T N 3.985 118.469 114.554 -0.117 0.000 2.770 199 T HA 0.699 5.059 4.350 0.017 0.000 0.283 199 T C -0.182 174.533 174.700 0.026 0.000 0.988 199 T CA -0.485 61.607 62.100 -0.013 0.000 0.957 199 T CB 0.593 69.533 68.868 0.119 0.000 0.930 199 T HN 0.471 nan 8.240 nan 0.000 0.443 200 I N 2.469 123.059 120.570 0.033 0.000 2.465 200 I HA 0.549 4.729 4.170 0.017 0.000 0.291 200 I C -0.042 176.166 176.117 0.153 0.000 1.014 200 I CA -0.838 60.507 61.300 0.075 0.000 1.093 200 I CB 2.198 40.223 38.000 0.041 0.000 1.267 200 I HN 0.681 nan 8.210 nan 0.000 0.431 201 S N 6.684 122.526 115.700 0.236 0.000 2.647 201 S HA 0.655 5.135 4.470 0.017 0.000 0.300 201 S C -1.005 173.790 174.600 0.324 0.000 1.129 201 S CA -0.519 57.904 58.200 0.371 0.000 1.029 201 S CB 0.755 64.293 63.200 0.564 0.000 1.007 201 S HN 0.331 nan 8.310 nan 0.000 0.484 202 L N 5.681 127.078 121.223 0.290 0.000 2.325 202 L HA 0.696 5.046 4.340 0.017 0.000 0.279 202 L C -0.029 176.997 176.870 0.259 0.000 1.054 202 L CA 0.190 55.102 54.840 0.120 0.000 0.804 202 L CB 0.854 43.038 42.059 0.209 0.000 1.200 202 L HN 0.936 nan 8.230 nan 0.000 0.436 203 H N -0.886 118.304 119.070 0.200 0.000 3.024 203 H HA 0.344 4.910 4.556 0.017 0.000 0.324 203 H C -0.982 174.451 175.328 0.175 0.000 1.347 203 H CA -0.980 55.213 56.048 0.241 0.000 1.182 203 H CB 0.705 30.639 29.762 0.286 0.000 1.889 203 H HN 0.533 nan 8.280 nan 0.000 0.528 204 Q N 1.477 121.471 119.800 0.323 0.000 2.289 204 Q HA 0.022 4.372 4.340 0.017 0.000 0.273 204 Q C -0.538 175.650 176.000 0.313 0.000 1.029 204 Q CA -0.381 55.571 55.803 0.248 0.000 0.896 204 Q CB 0.334 29.199 28.738 0.211 0.000 1.182 204 Q HN 0.728 nan 8.270 nan 0.000 0.385 205 H N 5.461 124.605 119.070 0.123 0.000 3.046 205 H HA -0.013 4.553 4.556 0.016 0.000 0.303 205 H C 0.371 175.720 175.328 0.035 0.000 1.002 205 H CA 1.070 57.163 56.048 0.075 0.000 1.460 205 H CB -0.052 29.708 29.762 -0.004 0.000 1.493 205 H HN 0.816 nan 8.280 nan 0.000 0.559 206 L N 3.077 124.097 121.223 -0.338 0.000 4.232 206 L HA -0.405 3.945 4.340 0.017 0.000 0.415 206 L C 1.927 178.747 176.870 -0.084 0.000 1.168 206 L CA 0.669 55.296 54.840 -0.356 0.000 0.966 206 L CB -2.319 39.418 42.059 -0.536 0.000 2.052 206 L HN 0.646 nan 8.230 nan 0.000 0.887 207 C N -0.079 119.268 119.300 0.077 0.000 2.541 207 C HA 0.098 4.568 4.460 0.017 0.000 0.282 207 C C 0.959 176.135 174.990 0.311 0.000 1.263 207 C CA 1.378 60.532 59.018 0.228 0.000 1.709 207 C CB 0.016 27.959 27.740 0.338 0.000 2.097 207 C HN 0.491 nan 8.230 nan 0.000 0.480 208 F N 0.850 120.891 119.950 0.151 0.000 2.639 208 F HA 0.545 5.082 4.527 0.016 0.000 0.320 208 F C -2.758 173.005 175.800 -0.061 0.000 1.128 208 F CA -1.834 56.132 58.000 -0.056 0.000 1.037 208 F CB 1.064 39.893 39.000 -0.284 0.000 1.288 208 F HN 0.005 nan 8.300 nan 0.000 0.463 209 P HA 0.328 nan 4.420 nan 0.000 0.276 209 P C -2.726 174.232 177.300 -0.571 0.000 1.261 209 P CA -1.302 60.983 63.100 -1.359 0.000 0.800 209 P CB 0.071 31.118 31.700 -1.088 0.000 1.066 210 P HA -0.017 nan 4.420 nan 0.000 0.269 210 P C -0.086 177.096 177.300 -0.196 0.000 1.215 210 P CA 0.574 63.533 63.100 -0.235 0.000 0.780 210 P CB -0.070 31.537 31.700 -0.155 0.000 0.898 211 D N -1.118 119.197 120.400 -0.140 0.000 2.708 211 D HA -0.164 4.486 4.640 0.017 0.000 0.236 211 D C -0.799 175.517 176.300 0.027 0.000 1.146 211 D CA 1.289 55.298 54.000 0.014 0.000 0.662 211 D CB -1.335 39.489 40.800 0.039 0.000 1.059 211 D HN 0.382 nan 8.370 nan 0.000 0.428 212 S N -1.513 114.077 115.700 -0.183 0.000 2.537 212 S HA 0.623 5.102 4.470 0.017 0.000 0.270 212 S C 0.715 175.035 174.600 -0.467 0.000 1.142 212 S CA 0.674 58.779 58.200 -0.159 0.000 0.870 212 S CB 1.621 64.771 63.200 -0.083 0.000 1.112 212 S HN 1.085 nan 8.310 nan 0.000 0.466 213 G N 1.599 109.988 108.800 -0.686 0.000 2.141 213 G HA2 -0.212 3.758 3.960 0.017 0.000 0.231 213 G HA3 -0.212 3.758 3.960 0.017 0.000 0.231 213 G C -0.216 174.572 174.900 -0.186 0.000 0.984 213 G CA 0.220 44.690 45.100 -1.050 0.000 0.660 213 G HN 0.714 nan 8.290 nan 0.000 0.525 214 Y N 1.329 121.634 120.300 0.008 0.000 2.550 214 Y HA 0.262 4.822 4.550 0.017 0.000 0.343 214 Y C 2.179 178.114 175.900 0.058 0.000 1.245 214 Y CA 0.735 58.891 58.100 0.094 0.000 1.462 214 Y CB 0.716 39.230 38.460 0.089 0.000 1.340 214 Y HN 0.298 nan 8.280 nan 0.000 0.604 215 S N -1.412 114.398 115.700 0.184 0.000 2.474 215 S HA -0.169 4.310 4.470 0.017 0.000 0.235 215 S C 1.513 176.174 174.600 0.102 0.000 0.997 215 S CA 1.150 59.407 58.200 0.096 0.000 0.949 215 S CB -0.963 62.256 63.200 0.031 0.000 0.766 215 S HN 0.860 nan 8.310 nan 0.000 0.517 216 T N -0.621 114.018 114.554 0.143 0.000 3.118 216 T HA 0.142 4.502 4.350 0.017 0.000 0.260 216 T C 0.290 175.087 174.700 0.163 0.000 1.139 216 T CA 0.056 62.225 62.100 0.115 0.000 1.085 216 T CB -0.507 68.410 68.868 0.080 0.000 0.934 216 T HN 0.510 nan 8.240 nan 0.000 0.518 217 E N 1.464 121.802 120.200 0.230 0.000 1.996 217 E HA 0.299 4.659 4.350 0.017 0.000 0.280 217 E C 0.503 177.246 176.600 0.238 0.000 1.092 217 E CA -0.248 56.387 56.400 0.391 0.000 0.862 217 E CB 0.546 30.503 29.700 0.429 0.000 1.066 217 E HN 0.377 nan 8.360 nan 0.000 0.396 218 R N 2.312 122.800 120.500 -0.019 0.000 2.565 218 R HA 0.226 4.576 4.340 0.017 0.000 0.347 218 R C 0.425 176.339 176.300 -0.643 0.000 1.010 218 R CA -0.002 55.902 56.100 -0.326 0.000 1.126 218 R CB 1.186 31.210 30.300 -0.460 0.000 1.331 218 R HN 0.683 nan 8.270 nan 0.000 0.552 219 G N 0.962 109.027 108.800 -1.225 0.000 2.757 219 G HA2 0.044 4.014 3.960 0.017 0.000 0.638 219 G HA3 0.044 4.014 3.960 0.017 0.000 0.638 219 G C -1.044 173.088 174.900 -1.280 0.000 1.344 219 G CA -0.535 43.600 45.100 -1.608 0.000 0.855 219 G HN 0.391 nan 8.290 nan 0.000 0.537 220 A N -1.002 121.252 122.820 -0.944 0.000 2.572 220 A HA 1.203 5.533 4.320 0.017 0.000 0.295 220 A C 1.261 178.772 177.584 -0.122 0.000 1.072 220 A CA 1.369 53.193 52.037 -0.355 0.000 0.691 220 A CB 1.032 19.918 19.000 -0.190 0.000 1.291 220 A HN 3.132 nan 8.150 nan 0.000 0.404 221 G N 1.261 110.055 108.800 -0.011 0.000 2.547 221 G HA2 -0.344 3.626 3.960 0.017 0.000 0.271 221 G HA3 -0.344 3.626 3.960 0.017 0.000 0.271 221 G C 0.717 175.642 174.900 0.043 0.000 1.209 221 G CA 0.838 45.948 45.100 0.016 0.000 0.959 221 G HN 1.134 nan 8.290 nan 0.000 0.563 222 N N 1.137 119.861 118.700 0.040 0.000 2.348 222 N HA 0.013 4.763 4.740 0.017 0.000 0.185 222 N C 2.174 177.739 175.510 0.092 0.000 1.019 222 N CA 1.056 54.139 53.050 0.055 0.000 0.880 222 N CB -0.224 38.275 38.487 0.021 0.000 0.965 222 N HN 0.770 nan 8.380 nan 0.000 0.437 223 G N -0.251 108.587 108.800 0.063 0.000 2.920 223 G HA2 -0.158 3.812 3.960 0.017 0.000 0.208 223 G HA3 -0.158 3.812 3.960 0.017 0.000 0.208 223 G C 0.216 175.179 174.900 0.105 0.000 1.159 223 G CA -0.144 45.010 45.100 0.090 0.000 0.784 223 G HN 0.389 nan 8.290 nan 0.000 0.535 224 H N 0.524 119.582 119.070 -0.020 0.000 3.004 224 H HA 0.275 4.841 4.556 0.017 0.000 0.316 224 H C 1.399 176.662 175.328 -0.109 0.000 1.014 224 H CA 1.317 57.294 56.048 -0.119 0.000 1.454 224 H CB 0.466 30.162 29.762 -0.109 0.000 1.472 224 H HN 0.269 nan 8.280 nan 0.000 0.571 225 G N 4.728 113.124 108.800 -0.674 0.000 2.176 225 G HA2 -0.285 3.685 3.960 0.017 0.000 0.232 225 G HA3 -0.285 3.685 3.960 0.017 0.000 0.232 225 G C 0.112 174.535 174.900 -0.795 0.000 0.986 225 G CA 0.320 45.023 45.100 -0.662 0.000 0.643 225 G HN 0.637 nan 8.290 nan 0.000 0.522 226 Y N 0.633 120.812 120.300 -0.202 0.000 2.636 226 Y HA 0.483 5.043 4.550 0.017 0.000 0.260 226 Y C 0.850 176.649 175.900 -0.169 0.000 1.177 226 Y CA -0.327 57.667 58.100 -0.177 0.000 1.209 226 Y CB 0.558 38.944 38.460 -0.123 0.000 1.166 226 Y HN 0.286 nan 8.280 nan 0.000 0.531 227 N N 0.917 119.553 118.700 -0.107 0.000 2.346 227 N HA 0.555 5.304 4.740 0.017 0.000 0.289 227 N C -1.647 173.843 175.510 -0.033 0.000 1.027 227 N CA -0.321 52.721 53.050 -0.014 0.000 0.864 227 N CB 1.052 39.577 38.487 0.065 0.000 1.370 227 N HN 0.057 nan 8.380 nan 0.000 0.481 228 I N 2.276 122.859 120.570 0.023 0.000 2.468 228 I HA 0.323 4.503 4.170 0.017 0.000 0.284 228 I C -0.650 175.527 176.117 0.101 0.000 1.038 228 I CA -0.689 60.622 61.300 0.019 0.000 1.083 228 I CB 1.656 39.640 38.000 -0.025 0.000 1.223 228 I HN 0.487 nan 8.210 nan 0.000 0.443 229 N N 5.017 123.789 118.700 0.120 0.000 2.438 229 N HA 0.470 5.220 4.740 0.017 0.000 0.282 229 N C -0.829 174.682 175.510 0.003 0.000 1.037 229 N CA -0.580 52.571 53.050 0.168 0.000 0.942 229 N CB 2.353 40.981 38.487 0.235 0.000 1.136 229 N HN 0.226 nan 8.380 nan 0.000 0.481 230 V N 3.587 123.420 119.914 -0.134 0.000 2.260 230 V HA 0.282 4.412 4.120 0.017 0.000 0.263 230 V C -2.190 173.629 176.094 -0.458 0.000 1.036 230 V CA -1.552 60.616 62.300 -0.220 0.000 0.874 230 V CB 0.245 31.979 31.823 -0.149 0.000 1.116 230 V HN 0.606 nan 8.190 nan 0.000 0.454 231 P HA 0.329 nan 4.420 nan 0.000 0.276 231 P C -0.683 176.483 177.300 -0.224 0.000 1.235 231 P CA 0.121 63.010 63.100 -0.352 0.000 0.772 231 P CB 1.425 33.059 31.700 -0.110 0.000 0.871 232 L N 5.405 126.543 121.223 -0.142 0.000 2.333 232 L HA 0.560 4.910 4.340 0.017 0.000 0.269 232 L C -2.142 174.725 176.870 -0.004 0.000 1.010 232 L CA -2.785 51.985 54.840 -0.117 0.000 0.818 232 L CB 2.476 44.415 42.059 -0.200 0.000 1.306 232 L HN 0.185 nan 8.230 nan 0.000 0.430 233 P HA 0.230 nan 4.420 nan 0.000 0.274 233 P C -2.682 174.657 177.300 0.065 0.000 1.231 233 P CA -1.790 61.337 63.100 0.044 0.000 0.790 233 P CB -0.072 31.638 31.700 0.017 0.000 0.951 234 P HA 0.010 nan 4.420 nan 0.000 0.264 234 P C 1.092 178.433 177.300 0.068 0.000 1.179 234 P CA 1.598 64.750 63.100 0.087 0.000 0.763 234 P CB -0.227 31.521 31.700 0.080 0.000 0.806 235 G N 1.265 110.110 108.800 0.075 0.000 2.195 235 G HA2 -0.232 3.738 3.960 0.017 0.000 0.246 235 G HA3 -0.232 3.738 3.960 0.017 0.000 0.246 235 G C 0.337 175.272 174.900 0.057 0.000 0.984 235 G CA -0.047 45.086 45.100 0.055 0.000 0.633 235 G HN 0.580 nan 8.290 nan 0.000 0.525 236 S N 0.739 116.488 115.700 0.080 0.000 2.562 236 S HA 0.560 5.040 4.470 0.017 0.000 0.281 236 S C 0.971 175.666 174.600 0.158 0.000 1.333 236 S CA 0.505 58.758 58.200 0.089 0.000 1.052 236 S CB 1.492 64.725 63.200 0.055 0.000 0.884 236 S HN 1.305 nan 8.310 nan 0.000 0.506 237 G N 1.633 110.512 108.800 0.132 0.000 3.257 237 G HA2 0.268 4.238 3.960 0.017 0.000 0.205 237 G HA3 0.268 4.238 3.960 0.017 0.000 0.205 237 G C 0.474 175.452 174.900 0.129 0.000 1.234 237 G CA -0.545 44.614 45.100 0.099 0.000 0.918 237 G HN 0.527 nan 8.290 nan 0.000 0.602 238 N N 0.346 119.058 118.700 0.019 0.000 2.104 238 N HA -0.148 4.601 4.740 0.017 0.000 0.190 238 N C 2.355 177.919 175.510 0.090 0.000 1.024 238 N CA 1.575 54.629 53.050 0.006 0.000 0.853 238 N CB -0.520 37.951 38.487 -0.026 0.000 1.008 238 N HN 0.474 nan 8.380 nan 0.000 0.424 239 A N 0.923 123.800 122.820 0.097 0.000 1.877 239 A HA 0.026 4.356 4.320 0.017 0.000 0.216 239 A C 2.392 180.104 177.584 0.212 0.000 1.186 239 A CA 2.058 54.194 52.037 0.165 0.000 0.620 239 A CB -0.963 18.088 19.000 0.085 0.000 0.822 239 A HN 0.323 nan 8.150 nan 0.000 0.443 240 A N -1.482 121.387 122.820 0.082 0.000 1.877 240 A HA -0.104 4.226 4.320 0.017 0.000 0.216 240 A C 2.117 179.696 177.584 -0.008 0.000 1.186 240 A CA 1.628 53.663 52.037 -0.004 0.000 0.620 240 A CB -0.886 18.072 19.000 -0.070 0.000 0.822 240 A HN 0.586 nan 8.150 nan 0.000 0.443 241 Y N -0.039 120.258 120.300 -0.005 0.000 2.181 241 Y HA -0.146 4.412 4.550 0.013 0.000 0.288 241 Y C 2.254 178.149 175.900 -0.007 0.000 1.146 241 Y CA 1.717 59.798 58.100 -0.031 0.000 1.164 241 Y CB -0.259 38.127 38.460 -0.123 0.000 0.982 241 Y HN 0.184 nan 8.280 nan 0.000 0.515 242 L N -1.493 119.819 121.223 0.147 0.000 2.156 242 L HA -0.220 4.130 4.340 0.017 0.000 0.208 242 L C 2.088 178.964 176.870 0.011 0.000 1.095 242 L CA 1.159 56.035 54.840 0.059 0.000 0.770 242 L CB -0.538 41.533 42.059 0.019 0.000 0.914 242 L HN 0.288 nan 8.230 nan 0.000 0.439 243 H N -0.350 118.719 119.070 -0.001 0.000 2.353 243 H HA -0.095 4.466 4.556 0.009 0.000 0.300 243 H C 2.289 177.603 175.328 -0.024 0.000 1.090 243 H CA 1.461 57.500 56.048 -0.015 0.000 1.327 243 H CB -0.105 29.641 29.762 -0.027 0.000 1.383 243 H HN 0.319 nan 8.280 nan 0.000 0.508 244 A N 0.635 123.497 122.820 0.070 0.000 1.933 244 A HA -0.191 4.139 4.320 0.017 0.000 0.218 244 A C 2.186 179.789 177.584 0.032 0.000 1.175 244 A CA 1.614 53.654 52.037 0.005 0.000 0.628 244 A CB -0.368 18.578 19.000 -0.090 0.000 0.814 244 A HN 0.225 nan 8.150 nan 0.000 0.444 245 M N -0.190 119.443 119.600 0.054 0.000 2.067 245 M HA -0.143 4.347 4.480 0.017 0.000 0.260 245 M C 1.534 177.862 176.300 0.046 0.000 1.069 245 M CA 1.707 57.051 55.300 0.073 0.000 1.117 245 M CB -1.531 31.120 32.600 0.085 0.000 1.334 245 M HN 0.320 nan 8.290 nan 0.000 0.407 246 D N -0.285 120.123 120.400 0.013 0.000 2.149 246 D HA -0.105 4.545 4.640 0.017 0.000 0.201 246 D C 2.244 178.548 176.300 0.006 0.000 0.972 246 D CA 0.933 54.931 54.000 -0.004 0.000 0.835 246 D CB -0.046 40.720 40.800 -0.057 0.000 0.966 246 D HN 0.303 nan 8.370 nan 0.000 0.476 247 Q N -0.370 119.437 119.800 0.012 0.000 2.302 247 Q HA 0.074 4.424 4.340 0.017 0.000 0.202 247 Q C 1.802 177.810 176.000 0.014 0.000 0.936 247 Q CA 0.465 56.278 55.803 0.017 0.000 0.886 247 Q CB 0.816 29.574 28.738 0.033 0.000 0.986 247 Q HN 0.229 nan 8.270 nan 0.000 0.487 248 V N -1.385 118.539 119.914 0.017 0.000 3.161 248 V HA -0.002 4.128 4.120 0.017 0.000 0.221 248 V C 2.053 178.162 176.094 0.025 0.000 1.296 248 V CA 0.393 62.701 62.300 0.012 0.000 1.306 248 V CB -0.117 31.705 31.823 -0.001 0.000 1.171 248 V HN -0.099 nan 8.190 nan 0.000 0.513 249 V N 0.939 120.879 119.914 0.044 0.000 2.237 249 V HA -0.233 3.897 4.120 0.017 0.000 0.245 249 V C 2.361 178.493 176.094 0.064 0.000 1.046 249 V CA 2.329 64.668 62.300 0.064 0.000 1.007 249 V CB -0.629 31.260 31.823 0.110 0.000 0.638 249 V HN 0.405 nan 8.190 nan 0.000 0.445 250 L N -0.199 121.064 121.223 0.066 0.000 2.017 250 L HA -0.109 4.241 4.340 0.017 0.000 0.208 250 L C 0.107 177.008 176.870 0.052 0.000 1.073 250 L CA 1.682 56.561 54.840 0.064 0.000 0.745 250 L CB -2.046 40.050 42.059 0.061 0.000 0.894 250 L HN 0.354 nan 8.230 nan 0.000 0.432 251 P HA -0.190 nan 4.420 nan 0.000 0.215 251 P C 1.533 178.859 177.300 0.043 0.000 1.153 251 P CA 1.880 65.001 63.100 0.036 0.000 0.853 251 P CB -0.025 31.689 31.700 0.024 0.000 0.788 252 A N -0.581 122.262 122.820 0.038 0.000 1.883 252 A HA -0.188 4.142 4.320 0.017 0.000 0.217 252 A C 2.256 179.891 177.584 0.085 0.000 1.186 252 A CA 1.608 53.668 52.037 0.039 0.000 0.624 252 A CB -1.688 17.316 19.000 0.007 0.000 0.822 252 A HN 0.114 nan 8.150 nan 0.000 0.444 253 L N -1.227 120.045 121.223 0.081 0.000 2.017 253 L HA -0.183 4.167 4.340 0.017 0.000 0.208 253 L C 2.893 179.837 176.870 0.124 0.000 1.073 253 L CA 1.492 56.400 54.840 0.113 0.000 0.745 253 L CB -0.495 41.613 42.059 0.082 0.000 0.894 253 L HN 0.347 nan 8.230 nan 0.000 0.432 254 R N -0.119 120.432 120.500 0.085 0.000 2.096 254 R HA -0.138 4.212 4.340 0.017 0.000 0.235 254 R C 2.389 178.732 176.300 0.070 0.000 1.127 254 R CA 1.332 57.471 56.100 0.066 0.000 0.968 254 R CB -0.459 29.870 30.300 0.049 0.000 0.861 254 R HN 0.367 nan 8.270 nan 0.000 0.440 255 A N 0.122 122.995 122.820 0.088 0.000 1.930 255 A HA -0.189 4.141 4.320 0.017 0.000 0.217 255 A C 1.917 179.585 177.584 0.140 0.000 1.175 255 A CA 0.996 53.089 52.037 0.093 0.000 0.627 255 A CB -0.528 18.523 19.000 0.085 0.000 0.815 255 A HN 0.421 nan 8.150 nan 0.000 0.443 256 Y N -0.360 119.966 120.300 0.044 0.000 2.337 256 Y HA 0.072 4.632 4.550 0.016 0.000 0.293 256 Y C 0.569 176.487 175.900 0.031 0.000 1.123 256 Y CA 0.950 59.089 58.100 0.066 0.000 1.201 256 Y CB 0.039 38.545 38.460 0.076 0.000 1.011 256 Y HN 0.368 nan 8.280 nan 0.000 0.545 257 R N 0.356 120.853 120.500 -0.006 0.000 3.146 257 R HA -0.149 4.201 4.340 0.017 0.000 0.250 257 R C -2.746 173.453 176.300 -0.167 0.000 0.912 257 R CA 0.340 56.390 56.100 -0.083 0.000 0.633 257 R CB -1.960 28.278 30.300 -0.104 0.000 1.180 257 R HN 0.305 nan 8.270 nan 0.000 0.464 258 P HA -0.014 nan 4.420 nan 0.000 0.274 258 P C -0.019 177.266 177.300 -0.025 0.000 1.237 258 P CA 0.007 63.120 63.100 0.021 0.000 0.793 258 P CB 0.610 32.420 31.700 0.183 0.000 0.977 259 Q N -0.140 119.637 119.800 -0.039 0.000 2.424 259 Q HA 0.203 4.553 4.340 0.017 0.000 0.204 259 Q C 0.071 176.063 176.000 -0.014 0.000 0.933 259 Q CA 0.393 56.176 55.803 -0.033 0.000 0.929 259 Q CB 0.140 28.851 28.738 -0.046 0.000 1.037 259 Q HN 0.252 nan 8.270 nan 0.000 0.511 260 L N -0.090 121.126 121.223 -0.011 0.000 2.513 260 L HA 0.460 4.810 4.340 0.017 0.000 0.261 260 L C -1.918 174.934 176.870 -0.030 0.000 0.945 260 L CA -0.585 54.244 54.840 -0.017 0.000 0.848 260 L CB 1.866 43.912 42.059 -0.022 0.000 1.334 260 L HN -0.094 nan 8.230 nan 0.000 0.407 261 I N 5.625 126.164 120.570 -0.051 0.000 2.378 261 I HA 0.476 4.656 4.170 0.017 0.000 0.291 261 I C -0.586 175.426 176.117 -0.175 0.000 0.992 261 I CA -0.382 60.858 61.300 -0.099 0.000 1.154 261 I CB 1.623 39.567 38.000 -0.094 0.000 1.315 261 I HN 0.476 nan 8.210 nan 0.000 0.448 262 I N 6.718 127.166 120.570 -0.204 0.000 2.377 262 I HA 0.358 4.538 4.170 0.017 0.000 0.293 262 I C -0.546 175.344 176.117 -0.379 0.000 0.987 262 I CA -0.843 60.299 61.300 -0.263 0.000 1.185 262 I CB 1.885 39.778 38.000 -0.179 0.000 1.341 262 I HN 0.171 nan 8.210 nan 0.000 0.455 263 V N 5.075 124.638 119.914 -0.585 0.000 2.347 263 V HA 0.389 4.519 4.120 0.017 0.000 0.280 263 V C 0.717 176.443 176.094 -0.614 0.000 1.021 263 V CA -0.646 61.202 62.300 -0.754 0.000 0.847 263 V CB 1.400 32.420 31.823 -1.338 0.000 0.990 263 V HN 0.915 nan 8.190 nan 0.000 0.444 264 G N 2.570 111.067 108.800 -0.506 0.000 2.621 264 G HA2 0.264 4.234 3.960 0.017 0.000 0.306 264 G HA3 0.264 4.234 3.960 0.017 0.000 0.306 264 G C 0.277 174.815 174.900 -0.602 0.000 0.893 264 G CA -0.049 44.797 45.100 -0.423 0.000 1.486 264 G HN 0.652 nan 8.290 nan 0.000 0.477 265 S N 2.355 117.709 115.700 -0.577 0.000 2.642 265 S HA 0.575 5.055 4.470 0.017 0.000 0.309 265 S C 0.865 175.137 174.600 -0.547 0.000 1.125 265 S CA -0.328 57.492 58.200 -0.634 0.000 1.055 265 S CB -0.151 62.932 63.200 -0.195 0.000 1.157 265 S HN 0.733 nan 8.310 nan 0.000 0.513 266 G N 2.432 110.965 108.800 -0.444 0.000 2.434 266 G HA2 0.610 4.580 3.960 0.017 0.000 0.330 266 G HA3 0.610 4.580 3.960 0.017 0.000 0.330 266 G C -0.407 174.119 174.900 -0.624 0.000 1.155 266 G CA -0.704 44.155 45.100 -0.401 0.000 0.917 266 G HN 0.702 nan 8.290 nan 0.000 0.493 267 F N -0.245 119.653 119.950 -0.085 0.000 2.764 267 F HA 0.163 4.699 4.527 0.015 0.000 0.310 267 F C 1.171 176.979 175.800 0.014 0.000 1.124 267 F CA -0.597 57.196 58.000 -0.346 0.000 1.252 267 F CB 1.020 39.655 39.000 -0.608 0.000 1.010 267 F HN 0.439 nan 8.300 nan 0.000 0.518 268 D N 0.209 120.739 120.400 0.216 0.000 2.363 268 D HA -0.051 4.599 4.640 0.017 0.000 0.226 268 D C 1.756 178.230 176.300 0.290 0.000 1.020 268 D CA 0.485 54.667 54.000 0.303 0.000 0.892 268 D CB -0.267 40.796 40.800 0.439 0.000 0.900 268 D HN 0.219 nan 8.370 nan 0.000 0.531 269 A N 0.450 123.471 122.820 0.334 0.000 2.238 269 A HA 0.137 4.467 4.320 0.017 0.000 0.208 269 A C 1.290 179.012 177.584 0.229 0.000 1.177 269 A CA 0.116 52.288 52.037 0.227 0.000 0.804 269 A CB -0.573 18.444 19.000 0.029 0.000 0.823 269 A HN 0.292 nan 8.150 nan 0.000 0.482 270 S N -1.385 114.561 115.700 0.410 0.000 2.584 270 S HA 0.199 4.679 4.470 0.017 0.000 0.270 270 S C 1.031 175.789 174.600 0.263 0.000 1.346 270 S CA 0.296 58.750 58.200 0.424 0.000 1.018 270 S CB 0.383 63.903 63.200 0.533 0.000 0.899 270 S HN 0.337 nan 8.310 nan 0.000 0.542 271 M N 1.913 121.644 119.600 0.218 0.000 2.260 271 M HA 0.070 4.560 4.480 0.017 0.000 0.261 271 M C 0.972 177.321 176.300 0.082 0.000 1.066 271 M CA 1.726 57.080 55.300 0.090 0.000 1.082 271 M CB -0.628 31.969 32.600 -0.004 0.000 1.388 271 M HN 0.772 nan 8.290 nan 0.000 0.419 272 L N -1.061 120.242 121.223 0.133 0.000 2.769 272 L HA 0.228 4.578 4.340 0.017 0.000 0.240 272 L C 0.227 177.207 176.870 0.184 0.000 1.163 272 L CA -0.426 54.481 54.840 0.112 0.000 0.962 272 L CB -0.299 41.777 42.059 0.027 0.000 1.258 272 L HN 0.076 nan 8.230 nan 0.000 0.513 273 D N 1.900 122.432 120.400 0.220 0.000 2.308 273 D HA 0.108 4.758 4.640 0.017 0.000 0.251 273 D C -1.437 175.000 176.300 0.228 0.000 1.127 273 D CA -1.337 52.820 54.000 0.261 0.000 0.876 273 D CB 2.179 43.167 40.800 0.313 0.000 1.176 273 D HN -0.025 nan 8.370 nan 0.000 0.446 274 P HA -0.011 nan 4.420 nan 0.000 0.225 274 P C 1.361 178.758 177.300 0.162 0.000 1.156 274 P CA 0.395 63.596 63.100 0.167 0.000 0.787 274 P CB 0.527 32.311 31.700 0.141 0.000 0.802 275 L N -1.479 119.879 121.223 0.225 0.000 2.629 275 L HA 0.378 4.728 4.340 0.017 0.000 0.230 275 L C 0.965 178.038 176.870 0.338 0.000 1.151 275 L CA -0.219 54.756 54.840 0.225 0.000 0.924 275 L CB -0.110 42.017 42.059 0.113 0.000 1.137 275 L HN -0.023 nan 8.230 nan 0.000 0.457 276 A N -0.724 122.248 122.820 0.252 0.000 2.515 276 A HA 0.672 5.002 4.320 0.017 0.000 0.299 276 A C -0.491 177.190 177.584 0.161 0.000 1.179 276 A CA -0.664 51.494 52.037 0.201 0.000 0.656 276 A CB 0.996 20.078 19.000 0.135 0.000 1.306 276 A HN 0.022 nan 8.150 nan 0.000 0.459 277 R N -0.106 120.479 120.500 0.141 0.000 2.662 277 R HA 0.298 4.648 4.340 0.017 0.000 0.396 277 R C -0.468 175.899 176.300 0.112 0.000 1.096 277 R CA -0.130 56.038 56.100 0.115 0.000 1.081 277 R CB 0.229 30.589 30.300 0.099 0.000 1.382 277 R HN 0.667 nan 8.270 nan 0.000 0.580 278 M N -0.073 119.605 119.600 0.131 0.000 2.513 278 M HA 0.439 4.929 4.480 0.017 0.000 0.291 278 M C 0.954 177.306 176.300 0.087 0.000 1.190 278 M CA -0.312 55.067 55.300 0.132 0.000 0.960 278 M CB 0.882 33.593 32.600 0.185 0.000 1.517 278 M HN -0.063 nan 8.290 nan 0.000 0.499 279 M N 0.491 120.124 119.600 0.054 0.000 2.705 279 M HA 0.227 4.717 4.480 0.017 0.000 0.387 279 M C -0.642 175.632 176.300 -0.044 0.000 1.204 279 M CA -0.185 55.123 55.300 0.014 0.000 0.905 279 M CB 0.532 33.138 32.600 0.009 0.000 1.394 279 M HN 0.227 nan 8.290 nan 0.000 0.515 280 V N 1.636 121.468 119.914 -0.136 0.000 2.637 280 V HA 0.183 4.313 4.120 0.017 0.000 0.296 280 V C 0.900 176.908 176.094 -0.143 0.000 1.046 280 V CA 0.012 62.098 62.300 -0.356 0.000 1.066 280 V CB 0.792 32.052 31.823 -0.937 0.000 0.968 280 V HN 0.539 nan 8.190 nan 0.000 0.483 281 T N 1.690 116.181 114.554 -0.104 0.000 2.922 281 T HA 0.640 5.000 4.350 0.017 0.000 0.281 281 T C 1.250 176.043 174.700 0.155 0.000 1.005 281 T CA -0.107 62.102 62.100 0.181 0.000 0.982 281 T CB 1.722 70.699 68.868 0.182 0.000 1.158 281 T HN 0.701 nan 8.240 nan 0.000 0.566 282 A N 0.106 123.081 122.820 0.259 0.000 1.978 282 A HA -0.098 4.232 4.320 0.017 0.000 0.220 282 A C 1.946 179.599 177.584 0.115 0.000 1.170 282 A CA 2.276 54.390 52.037 0.127 0.000 0.636 282 A CB -1.369 17.649 19.000 0.030 0.000 0.810 282 A HN 0.998 nan 8.150 nan 0.000 0.448 283 D N -0.890 119.581 120.400 0.119 0.000 2.144 283 D HA -0.004 4.646 4.640 0.017 0.000 0.200 283 D C 1.996 178.290 176.300 -0.011 0.000 0.978 283 D CA 1.519 55.554 54.000 0.058 0.000 0.833 283 D CB -0.436 40.410 40.800 0.076 0.000 0.961 283 D HN 0.283 nan 8.370 nan 0.000 0.470 284 G N -0.466 108.278 108.800 -0.094 0.000 2.491 284 G HA2 -0.291 3.679 3.960 0.017 0.000 0.218 284 G HA3 -0.291 3.679 3.960 0.017 0.000 0.218 284 G C 1.384 176.098 174.900 -0.311 0.000 1.180 284 G CA 0.796 45.743 45.100 -0.254 0.000 0.774 284 G HN 0.267 nan 8.290 nan 0.000 0.562 285 F N 0.760 120.619 119.950 -0.152 0.000 2.126 285 F HA 0.012 4.552 4.527 0.022 0.000 0.299 285 F C 2.706 178.452 175.800 -0.090 0.000 1.096 285 F CA 1.395 59.288 58.000 -0.178 0.000 1.255 285 F CB -0.511 38.464 39.000 -0.041 0.000 0.997 285 F HN 0.053 nan 8.300 nan 0.000 0.479 286 R N 0.155 120.727 120.500 0.121 0.000 2.083 286 R HA -0.191 4.159 4.340 0.017 0.000 0.237 286 R C 2.234 178.573 176.300 0.065 0.000 1.137 286 R CA 1.571 57.720 56.100 0.082 0.000 0.951 286 R CB -0.154 30.172 30.300 0.042 0.000 0.851 286 R HN 0.197 nan 8.270 nan 0.000 0.434 287 Q N 0.125 119.936 119.800 0.018 0.000 2.079 287 Q HA -0.128 4.222 4.340 0.017 0.000 0.200 287 Q C 2.157 178.173 176.000 0.026 0.000 0.974 287 Q CA 1.621 57.434 55.803 0.016 0.000 0.840 287 Q CB -0.242 28.490 28.738 -0.010 0.000 0.898 287 Q HN 0.451 nan 8.270 nan 0.000 0.430 288 M N 0.161 119.733 119.600 -0.047 0.000 2.080 288 M HA -0.192 4.298 4.480 0.017 0.000 0.260 288 M C 2.285 178.679 176.300 0.157 0.000 1.068 288 M CA 1.890 57.142 55.300 -0.079 0.000 1.109 288 M CB -0.487 31.817 32.600 -0.494 0.000 1.342 288 M HN 0.194 nan 8.290 nan 0.000 0.405 289 A N 0.120 123.099 122.820 0.264 0.000 1.877 289 A HA -0.210 4.120 4.320 0.017 0.000 0.216 289 A C 2.077 179.892 177.584 0.384 0.000 1.186 289 A CA 2.056 54.437 52.037 0.574 0.000 0.620 289 A CB -0.655 18.625 19.000 0.467 0.000 0.822 289 A HN 0.388 nan 8.150 nan 0.000 0.443 290 R N 0.023 120.658 120.500 0.224 0.000 2.094 290 R HA -0.130 4.220 4.340 0.017 0.000 0.239 290 R C 2.268 178.667 176.300 0.166 0.000 1.137 290 R CA 2.176 58.373 56.100 0.163 0.000 0.943 290 R CB -0.539 29.821 30.300 0.100 0.000 0.850 290 R HN 0.554 nan 8.270 nan 0.000 0.433 291 R N -1.053 119.540 120.500 0.155 0.000 2.091 291 R HA -0.088 4.262 4.340 0.017 0.000 0.238 291 R C 2.219 178.624 176.300 0.175 0.000 1.136 291 R CA 2.134 58.317 56.100 0.138 0.000 0.959 291 R CB -0.449 29.918 30.300 0.113 0.000 0.856 291 R HN 0.333 nan 8.270 nan 0.000 0.437 292 T N 0.899 115.607 114.554 0.258 0.000 2.812 292 T HA -0.019 4.341 4.350 0.017 0.000 0.264 292 T C 1.904 176.736 174.700 0.221 0.000 1.042 292 T CA 0.964 63.218 62.100 0.257 0.000 1.140 292 T CB -0.092 68.996 68.868 0.368 0.000 0.870 292 T HN 0.117 nan 8.240 nan 0.000 0.445 293 I N 1.556 122.297 120.570 0.286 0.000 2.179 293 I HA -0.174 4.005 4.170 0.017 0.000 0.242 293 I C 2.283 178.498 176.117 0.163 0.000 1.088 293 I CA 1.206 62.657 61.300 0.252 0.000 1.357 293 I CB -0.347 37.821 38.000 0.281 0.000 1.051 293 I HN 0.106 nan 8.210 nan 0.000 0.409 294 D N 0.045 120.531 120.400 0.143 0.000 2.144 294 D HA -0.200 4.449 4.640 0.017 0.000 0.199 294 D C 2.197 178.550 176.300 0.088 0.000 0.984 294 D CA 1.115 55.176 54.000 0.102 0.000 0.834 294 D CB -0.573 40.279 40.800 0.088 0.000 0.955 294 D HN 0.405 nan 8.370 nan 0.000 0.465 295 C N 1.060 120.418 119.300 0.097 0.000 2.432 295 C HA -0.027 4.443 4.460 0.017 0.000 0.277 295 C C 2.908 177.941 174.990 0.071 0.000 1.249 295 C CA 1.392 60.459 59.018 0.080 0.000 1.725 295 C CB -1.051 26.742 27.740 0.088 0.000 2.028 295 C HN 0.343 nan 8.230 nan 0.000 0.477 296 A N 0.460 123.328 122.820 0.079 0.000 1.908 296 A HA 0.023 4.353 4.320 0.017 0.000 0.218 296 A C 2.487 180.107 177.584 0.061 0.000 1.181 296 A CA 2.438 54.513 52.037 0.064 0.000 0.627 296 A CB -1.214 17.828 19.000 0.070 0.000 0.818 296 A HN 0.914 nan 8.150 nan 0.000 0.445 297 A N -0.256 122.606 122.820 0.070 0.000 1.940 297 A HA -0.216 4.114 4.320 0.017 0.000 0.219 297 A C 1.875 179.487 177.584 0.047 0.000 1.176 297 A CA 2.261 54.335 52.037 0.060 0.000 0.631 297 A CB -0.623 18.416 19.000 0.065 0.000 0.814 297 A HN 0.553 nan 8.150 nan 0.000 0.446 298 D N -0.153 120.275 120.400 0.047 0.000 2.123 298 D HA -0.092 4.558 4.640 0.017 0.000 0.200 298 D C 1.730 178.049 176.300 0.031 0.000 0.976 298 D CA 1.692 55.715 54.000 0.037 0.000 0.831 298 D CB -0.140 40.684 40.800 0.040 0.000 0.974 298 D HN 0.600 nan 8.370 nan 0.000 0.469 299 I N -2.306 118.283 120.570 0.033 0.000 4.032 299 I HA 0.217 4.397 4.170 0.017 0.000 0.313 299 I C 0.749 176.875 176.117 0.016 0.000 1.272 299 I CA -0.016 61.299 61.300 0.024 0.000 1.307 299 I CB 0.453 38.471 38.000 0.030 0.000 1.155 299 I HN 0.148 nan 8.210 nan 0.000 0.431 300 C N -0.370 118.943 119.300 0.022 0.000 3.061 300 C HA 0.497 4.967 4.460 0.017 0.000 0.249 300 C C 0.588 175.591 174.990 0.022 0.000 2.060 300 C CA -0.427 58.600 59.018 0.015 0.000 1.649 300 C CB -1.245 26.502 27.740 0.011 0.000 3.268 300 C HN 0.619 nan 8.230 nan 0.000 0.457 301 D N 0.762 121.177 120.400 0.026 0.000 2.837 301 D HA -0.077 4.572 4.640 0.017 0.000 0.230 301 D C 1.462 177.787 176.300 0.041 0.000 1.152 301 D CA 2.254 56.272 54.000 0.030 0.000 0.736 301 D CB -1.234 39.580 40.800 0.023 0.000 1.084 301 D HN 1.897 nan 8.370 nan 0.000 0.429 302 G N -0.438 108.392 108.800 0.050 0.000 2.162 302 G HA2 -0.404 3.566 3.960 0.017 0.000 0.260 302 G HA3 -0.404 3.566 3.960 0.017 0.000 0.260 302 G C 0.398 175.340 174.900 0.070 0.000 0.976 302 G CA 0.324 45.464 45.100 0.067 0.000 0.655 302 G HN 0.579 nan 8.290 nan 0.000 0.533 303 R N 0.075 120.605 120.500 0.050 0.000 2.387 303 R HA 0.486 4.836 4.340 0.017 0.000 0.321 303 R C -0.017 176.303 176.300 0.032 0.000 1.174 303 R CA 0.220 56.346 56.100 0.044 0.000 1.002 303 R CB 0.190 30.507 30.300 0.028 0.000 1.028 303 R HN 0.477 nan 8.270 nan 0.000 0.482 304 I N 2.402 123.005 120.570 0.054 0.000 2.569 304 I HA 0.281 4.461 4.170 0.017 0.000 0.290 304 I C -1.246 174.894 176.117 0.039 0.000 1.088 304 I CA -0.956 60.348 61.300 0.007 0.000 1.047 304 I CB 1.982 40.009 38.000 0.045 0.000 1.237 304 I HN 0.145 nan 8.210 nan 0.000 0.421 305 V N 7.871 127.736 119.914 -0.082 0.000 2.444 305 V HA 0.438 4.568 4.120 0.017 0.000 0.294 305 V C -0.665 175.311 176.094 -0.196 0.000 1.022 305 V CA -0.421 61.859 62.300 -0.034 0.000 0.850 305 V CB 1.437 33.231 31.823 -0.048 0.000 0.992 305 V HN 0.451 nan 8.190 nan 0.000 0.426 306 F N 3.798 123.615 119.950 -0.221 0.000 2.404 306 F HA 0.659 5.196 4.527 0.015 0.000 0.339 306 F C 0.194 175.613 175.800 -0.636 0.000 1.105 306 F CA -0.565 57.155 58.000 -0.465 0.000 1.087 306 F CB 1.821 40.483 39.000 -0.564 0.000 1.143 306 F HN 0.167 nan 8.300 nan 0.000 0.491 307 V N 2.878 122.542 119.914 -0.418 0.000 2.525 307 V HA 0.270 4.400 4.120 0.017 0.000 0.299 307 V C -0.404 175.516 176.094 -0.291 0.000 1.034 307 V CA -1.084 61.017 62.300 -0.331 0.000 0.863 307 V CB 1.518 33.213 31.823 -0.213 0.000 0.999 307 V HN 0.613 nan 8.190 nan 0.000 0.423 308 Q N 3.914 123.620 119.800 -0.156 0.000 2.286 308 Q HA 0.123 4.473 4.340 0.017 0.000 0.290 308 Q C 0.240 176.185 176.000 -0.092 0.000 1.049 308 Q CA 1.063 56.877 55.803 0.019 0.000 0.923 308 Q CB 0.593 29.469 28.738 0.229 0.000 1.183 308 Q HN 0.747 nan 8.270 nan 0.000 0.383 309 E N 2.068 122.177 120.200 -0.152 0.000 3.666 309 E HA 0.453 4.813 4.350 0.017 0.000 0.299 309 E C 0.229 176.775 176.600 -0.091 0.000 0.666 309 E CA -0.156 56.127 56.400 -0.195 0.000 1.878 309 E CB -0.566 28.874 29.700 -0.435 0.000 2.004 309 E HN 0.713 nan 8.360 nan 0.000 0.422 310 G N -1.018 107.742 108.800 -0.067 0.000 2.508 310 G HA2 0.469 4.439 3.960 0.017 0.000 0.278 310 G HA3 0.469 4.439 3.960 0.017 0.000 0.278 310 G C -0.145 174.625 174.900 -0.217 0.000 1.389 310 G CA 0.173 45.265 45.100 -0.012 0.000 1.050 310 G HN 0.561 nan 8.290 nan 0.000 0.522 311 G N -2.992 105.435 108.800 -0.623 0.000 2.957 311 G HA2 0.171 4.141 3.960 0.017 0.000 0.636 311 G HA3 0.171 4.141 3.960 0.017 0.000 0.636 311 G C -0.770 173.639 174.900 -0.817 0.000 1.401 311 G CA -0.388 44.476 45.100 -0.393 0.000 0.941 311 G HN 0.763 nan 8.290 nan 0.000 0.610 312 Y N 0.939 121.362 120.300 0.205 0.000 2.610 312 Y HA 0.489 5.048 4.550 0.016 0.000 0.254 312 Y C 1.441 177.415 175.900 0.122 0.000 1.110 312 Y CA 0.170 58.372 58.100 0.170 0.000 1.238 312 Y CB 1.497 40.072 38.460 0.192 0.000 1.322 312 Y HN 0.650 nan 8.280 nan 0.000 0.547 313 S N 3.885 119.689 115.700 0.173 0.000 2.399 313 S HA 0.190 4.669 4.470 0.017 0.000 0.301 313 S C -1.527 173.071 174.600 -0.002 0.000 1.093 313 S CA -1.666 56.608 58.200 0.125 0.000 1.077 313 S CB 0.721 64.043 63.200 0.202 0.000 0.980 313 S HN 0.058 nan 8.310 nan 0.000 0.494 314 P HA -0.100 nan 4.420 nan 0.000 0.222 314 P C 0.471 177.660 177.300 -0.185 0.000 1.147 314 P CA 1.225 64.209 63.100 -0.193 0.000 0.790 314 P CB 0.005 31.534 31.700 -0.284 0.000 0.780 315 H N -2.132 116.987 119.070 0.082 0.000 2.307 315 H HA -0.095 4.470 4.556 0.016 0.000 0.303 315 H C 1.931 177.346 175.328 0.145 0.000 1.073 315 H CA 1.423 57.539 56.048 0.115 0.000 1.338 315 H CB -0.613 29.185 29.762 0.060 0.000 1.389 315 H HN 0.078 nan 8.280 nan 0.000 0.503 316 Y N 0.275 120.559 120.300 -0.027 0.000 2.522 316 Y HA 0.111 4.668 4.550 0.013 0.000 0.277 316 Y C 2.140 177.999 175.900 -0.068 0.000 1.104 316 Y CA -0.077 57.946 58.100 -0.127 0.000 1.260 316 Y CB -0.260 38.049 38.460 -0.253 0.000 1.151 316 Y HN 0.126 nan 8.280 nan 0.000 0.539 317 L N 1.135 122.288 121.223 -0.117 0.000 2.021 317 L HA -0.185 4.165 4.340 0.017 0.000 0.215 317 L C -0.860 175.626 176.870 -0.641 0.000 1.074 317 L CA 1.913 56.540 54.840 -0.356 0.000 0.760 317 L CB -1.296 40.661 42.059 -0.170 0.000 0.889 317 L HN 0.061 nan 8.230 nan 0.000 0.433 318 P HA -0.208 nan 4.420 nan 0.000 0.216 318 P C 1.274 178.070 177.300 -0.839 0.000 1.154 318 P CA 1.829 64.555 63.100 -0.624 0.000 0.865 318 P CB -0.156 31.254 31.700 -0.484 0.000 0.789 319 F N -1.476 118.196 119.950 -0.464 0.000 2.259 319 F HA -0.115 4.423 4.527 0.019 0.000 0.298 319 F C 2.483 177.894 175.800 -0.648 0.000 1.088 319 F CA 0.716 58.463 58.000 -0.422 0.000 1.358 319 F CB -1.495 37.396 39.000 -0.182 0.000 1.040 319 F HN -0.029 nan 8.300 nan 0.000 0.505 320 C N 0.141 118.947 119.300 -0.823 0.000 2.432 320 C HA -0.107 4.363 4.460 0.017 0.000 0.277 320 C C 3.169 177.274 174.990 -1.476 0.000 1.249 320 C CA 1.312 59.713 59.018 -1.028 0.000 1.725 320 C CB -1.638 25.370 27.740 -1.220 0.000 2.028 320 C HN 0.639 nan 8.230 nan 0.000 0.477 321 G N 0.219 107.783 108.800 -2.059 0.000 2.418 321 G HA2 -0.197 3.773 3.960 0.017 0.000 0.217 321 G HA3 -0.197 3.773 3.960 0.017 0.000 0.217 321 G C 1.524 175.867 174.900 -0.927 0.000 1.158 321 G CA 0.910 44.750 45.100 -2.099 0.000 0.771 321 G HN 0.452 nan 8.290 nan 0.000 0.545 322 L N 1.428 122.234 121.223 -0.695 0.000 2.079 322 L HA 0.105 4.455 4.340 0.017 0.000 0.210 322 L C 3.049 179.799 176.870 -0.199 0.000 1.081 322 L CA 2.036 56.717 54.840 -0.266 0.000 0.752 322 L CB -0.689 41.225 42.059 -0.240 0.000 0.896 322 L HN 0.242 nan 8.230 nan 0.000 0.433 323 A N -1.179 121.505 122.820 -0.228 0.000 1.908 323 A HA -0.167 4.163 4.320 0.017 0.000 0.218 323 A C 2.253 179.798 177.584 -0.065 0.000 1.181 323 A CA 2.118 54.091 52.037 -0.107 0.000 0.627 323 A CB -1.115 17.841 19.000 -0.074 0.000 0.818 323 A HN 0.305 nan 8.150 nan 0.000 0.445 324 V N 0.314 120.182 119.914 -0.076 0.000 2.295 324 V HA -0.279 3.851 4.120 0.017 0.000 0.246 324 V C 2.428 178.477 176.094 -0.076 0.000 1.049 324 V CA 2.040 64.346 62.300 0.010 0.000 1.024 324 V CB -0.739 31.209 31.823 0.208 0.000 0.648 324 V HN 0.575 nan 8.190 nan 0.000 0.447 325 I N -0.091 120.421 120.570 -0.097 0.000 2.208 325 I HA -0.266 3.914 4.170 0.017 0.000 0.245 325 I C 2.551 178.636 176.117 -0.054 0.000 1.097 325 I CA 1.683 62.938 61.300 -0.075 0.000 1.363 325 I CB -0.462 37.477 38.000 -0.101 0.000 1.051 325 I HN 0.410 nan 8.210 nan 0.000 0.413 326 E N 0.454 120.617 120.200 -0.062 0.000 2.153 326 E HA -0.211 4.149 4.350 0.017 0.000 0.194 326 E C 1.978 178.562 176.600 -0.028 0.000 0.988 326 E CA 0.830 57.198 56.400 -0.053 0.000 0.811 326 E CB 0.039 29.706 29.700 -0.054 0.000 0.746 326 E HN 0.407 nan 8.360 nan 0.000 0.466 327 E N 0.350 120.544 120.200 -0.011 0.000 2.208 327 E HA -0.093 4.267 4.350 0.017 0.000 0.193 327 E C 2.122 178.744 176.600 0.038 0.000 0.988 327 E CA 0.496 56.910 56.400 0.023 0.000 0.828 327 E CB 0.018 29.753 29.700 0.057 0.000 0.763 327 E HN 0.331 nan 8.360 nan 0.000 0.478 328 L N 0.727 121.962 121.223 0.019 0.000 2.044 328 L HA -0.117 4.233 4.340 0.017 0.000 0.205 328 L C 2.629 179.531 176.870 0.055 0.000 1.075 328 L CA 1.750 56.625 54.840 0.058 0.000 0.747 328 L CB -0.568 41.527 42.059 0.060 0.000 0.903 328 L HN 0.185 nan 8.230 nan 0.000 0.435 329 T N -3.664 110.905 114.554 0.025 0.000 2.985 329 T HA 0.066 4.426 4.350 0.017 0.000 0.266 329 T C 1.554 176.248 174.700 -0.009 0.000 1.076 329 T CA 0.568 62.678 62.100 0.017 0.000 1.135 329 T CB -0.081 68.784 68.868 -0.006 0.000 0.890 329 T HN 0.459 nan 8.240 nan 0.000 0.480 330 G N 0.681 109.471 108.800 -0.017 0.000 2.168 330 G HA2 -0.198 3.772 3.960 0.017 0.000 0.257 330 G HA3 -0.198 3.772 3.960 0.017 0.000 0.257 330 G C 0.005 174.860 174.900 -0.075 0.000 0.997 330 G CA 0.167 45.251 45.100 -0.028 0.000 0.708 330 G HN 0.786 nan 8.290 nan 0.000 0.520 331 V N 0.921 120.756 119.914 -0.131 0.000 2.448 331 V HA 0.607 4.737 4.120 0.017 0.000 0.295 331 V C 0.377 176.374 176.094 -0.162 0.000 1.025 331 V CA -1.299 60.869 62.300 -0.220 0.000 0.859 331 V CB 1.752 33.260 31.823 -0.526 0.000 0.988 331 V HN 0.254 nan 8.190 nan 0.000 0.431 332 R N 2.410 122.838 120.500 -0.119 0.000 2.221 332 R HA 0.454 4.804 4.340 0.017 0.000 0.327 332 R C 0.808 177.066 176.300 -0.070 0.000 1.033 332 R CA 0.003 56.057 56.100 -0.076 0.000 0.887 332 R CB 1.420 31.689 30.300 -0.051 0.000 1.057 332 R HN 0.795 nan 8.270 nan 0.000 0.455 333 S N 2.374 118.043 115.700 -0.052 0.000 2.427 333 S HA 0.287 4.767 4.470 0.017 0.000 0.224 333 S C 0.493 175.094 174.600 0.001 0.000 1.047 333 S CA 0.290 58.474 58.200 -0.028 0.000 0.953 333 S CB 0.409 63.592 63.200 -0.028 0.000 0.824 333 S HN 0.402 nan 8.310 nan 0.000 0.502 334 L N 1.419 122.654 121.223 0.020 0.000 2.465 334 L HA 0.468 4.818 4.340 0.017 0.000 0.257 334 L C -2.730 174.172 176.870 0.053 0.000 0.988 334 L CA -2.128 52.746 54.840 0.056 0.000 0.827 334 L CB 2.174 44.314 42.059 0.136 0.000 1.397 334 L HN -0.036 nan 8.230 nan 0.000 0.410 335 P HA 0.093 nan 4.420 nan 0.000 0.274 335 P C -1.304 176.005 177.300 0.015 0.000 1.246 335 P CA -0.293 62.810 63.100 0.005 0.000 0.795 335 P CB 0.673 32.358 31.700 -0.026 0.000 1.006 336 D N 1.517 121.925 120.400 0.013 0.000 2.336 336 D HA 0.079 4.729 4.640 0.017 0.000 0.249 336 D C -1.421 174.825 176.300 -0.091 0.000 1.213 336 D CA -2.157 51.838 54.000 -0.008 0.000 0.870 336 D CB 0.356 41.264 40.800 0.179 0.000 1.076 336 D HN 0.132 nan 8.370 nan 0.000 0.483 337 P HA -0.069 nan 4.420 nan 0.000 0.241 337 P C 0.447 177.521 177.300 -0.377 0.000 1.191 337 P CA 0.542 63.424 63.100 -0.364 0.000 0.771 337 P CB -0.039 31.340 31.700 -0.534 0.000 0.929 338 Y N -1.797 118.427 120.300 -0.128 0.000 2.482 338 Y HA 0.014 4.572 4.550 0.013 0.000 0.270 338 Y C 2.689 178.606 175.900 0.028 0.000 1.152 338 Y CA 0.199 58.269 58.100 -0.050 0.000 1.292 338 Y CB -0.850 37.510 38.460 -0.167 0.000 1.070 338 Y HN 0.062 nan 8.280 nan 0.000 0.528 339 H N 0.876 120.010 119.070 0.108 0.000 2.265 339 H HA -0.166 4.389 4.556 -0.002 0.000 0.295 339 H C 1.950 177.311 175.328 0.056 0.000 1.084 339 H CA 2.355 58.456 56.048 0.089 0.000 1.261 339 H CB 0.261 30.054 29.762 0.052 0.000 1.360 339 H HN 0.046 nan 8.280 nan 0.000 0.487 340 E N -0.272 119.951 120.200 0.039 0.000 2.150 340 E HA -0.154 4.206 4.350 0.017 0.000 0.193 340 E C 2.162 178.745 176.600 -0.028 0.000 0.985 340 E CA 0.742 57.134 56.400 -0.013 0.000 0.814 340 E CB -0.608 29.127 29.700 0.058 0.000 0.752 340 E HN 0.523 nan 8.360 nan 0.000 0.466 341 F N 1.006 120.889 119.950 -0.112 0.000 2.171 341 F HA -0.123 4.417 4.527 0.020 0.000 0.300 341 F C 1.938 177.667 175.800 -0.118 0.000 1.090 341 F CA 1.168 59.109 58.000 -0.098 0.000 1.293 341 F CB -0.053 38.902 39.000 -0.076 0.000 1.013 341 F HN -0.070 nan 8.300 nan 0.000 0.486 342 L N -0.660 120.420 121.223 -0.240 0.000 2.375 342 L HA 0.131 4.481 4.340 0.017 0.000 0.215 342 L C 2.592 179.274 176.870 -0.312 0.000 1.108 342 L CA 0.651 55.286 54.840 -0.342 0.000 0.830 342 L CB -0.930 40.998 42.059 -0.218 0.000 0.959 342 L HN 0.157 nan 8.230 nan 0.000 0.457 343 A N 0.581 123.194 122.820 -0.345 0.000 2.015 343 A HA -0.063 4.267 4.320 0.017 0.000 0.219 343 A C 2.265 179.733 177.584 -0.194 0.000 1.163 343 A CA 1.564 53.407 52.037 -0.324 0.000 0.646 343 A CB -0.824 17.922 19.000 -0.422 0.000 0.806 343 A HN 0.410 nan 8.150 nan 0.000 0.448 344 G N -1.260 107.424 108.800 -0.193 0.000 2.712 344 G HA2 0.040 4.010 3.960 0.017 0.000 0.212 344 G HA3 0.040 4.010 3.960 0.017 0.000 0.212 344 G C 1.391 176.203 174.900 -0.146 0.000 1.142 344 G CA 0.568 45.581 45.100 -0.145 0.000 0.789 344 G HN 0.468 nan 8.290 nan 0.000 0.535 345 M N 0.253 119.741 119.600 -0.185 0.000 2.476 345 M HA 0.218 4.707 4.480 0.017 0.000 0.262 345 M C 1.453 177.690 176.300 -0.105 0.000 1.079 345 M CA 0.921 56.124 55.300 -0.163 0.000 1.104 345 M CB -0.040 32.438 32.600 -0.204 0.000 1.409 345 M HN 0.340 nan 8.290 nan 0.000 0.467 346 G N -0.975 107.770 108.800 -0.090 0.000 2.500 346 G HA2 0.124 4.094 3.960 0.017 0.000 0.209 346 G HA3 0.124 4.094 3.960 0.017 0.000 0.209 346 G C 0.311 175.185 174.900 -0.044 0.000 1.283 346 G CA -0.549 44.517 45.100 -0.057 0.000 0.960 346 G HN 0.643 nan 8.290 nan 0.000 0.528 347 G N -1.437 107.348 108.800 -0.024 0.000 2.217 347 G HA2 -0.280 3.690 3.960 0.017 0.000 0.246 347 G HA3 -0.280 3.690 3.960 0.017 0.000 0.246 347 G C 0.744 175.645 174.900 0.002 0.000 0.990 347 G CA 1.142 46.238 45.100 -0.007 0.000 0.627 347 G HN 1.614 nan 8.290 nan 0.000 0.522 348 N N 0.380 119.077 118.700 -0.005 0.000 2.322 348 N HA 0.275 5.025 4.740 0.017 0.000 0.194 348 N C -0.029 175.492 175.510 0.018 0.000 1.126 348 N CA 0.784 53.840 53.050 0.011 0.000 0.845 348 N CB 0.522 39.013 38.487 0.007 0.000 0.976 348 N HN 0.335 nan 8.380 nan 0.000 0.475 349 T N 0.872 115.427 114.554 0.001 0.000 2.807 349 T HA 0.265 4.625 4.350 0.017 0.000 0.279 349 T C -0.657 174.016 174.700 -0.045 0.000 0.993 349 T CA -0.648 61.446 62.100 -0.011 0.000 0.970 349 T CB 1.939 70.796 68.868 -0.018 0.000 0.950 349 T HN -0.069 nan 8.240 nan 0.000 0.441 350 L N 5.111 126.275 121.223 -0.098 0.000 2.385 350 L HA 0.364 4.714 4.340 0.017 0.000 0.281 350 L C -0.497 176.285 176.870 -0.147 0.000 1.106 350 L CA 0.060 54.771 54.840 -0.216 0.000 0.856 350 L CB -0.420 41.307 42.059 -0.554 0.000 1.186 350 L HN 0.545 nan 8.230 nan 0.000 0.453 351 L N 4.330 125.488 121.223 -0.108 0.000 2.418 351 L HA 0.200 4.550 4.340 0.017 0.000 0.265 351 L C 1.135 177.955 176.870 -0.084 0.000 1.143 351 L CA -0.741 54.054 54.840 -0.076 0.000 0.809 351 L CB 0.533 42.561 42.059 -0.051 0.000 1.124 351 L HN 0.570 nan 8.230 nan 0.000 0.456 352 D N 1.685 122.048 120.400 -0.062 0.000 2.116 352 D HA -0.195 4.455 4.640 0.017 0.000 0.193 352 D C 1.926 178.193 176.300 -0.055 0.000 0.998 352 D CA 1.858 55.825 54.000 -0.056 0.000 0.836 352 D CB 0.064 40.841 40.800 -0.039 0.000 0.951 352 D HN 0.705 nan 8.370 nan 0.000 0.449 353 A N 0.684 123.476 122.820 -0.047 0.000 1.969 353 A HA -0.192 4.138 4.320 0.017 0.000 0.218 353 A C 2.061 179.610 177.584 -0.059 0.000 1.169 353 A CA 1.485 53.496 52.037 -0.043 0.000 0.635 353 A CB -0.449 18.534 19.000 -0.028 0.000 0.810 353 A HN 0.240 nan 8.150 nan 0.000 0.445 354 E N -0.662 119.495 120.200 -0.072 0.000 2.047 354 E HA -0.190 4.169 4.350 0.017 0.000 0.191 354 E C 2.289 178.824 176.600 -0.108 0.000 0.987 354 E CA 1.153 57.496 56.400 -0.094 0.000 0.799 354 E CB -0.210 29.429 29.700 -0.102 0.000 0.752 354 E HN 0.609 nan 8.360 nan 0.000 0.449 355 R N 0.872 121.302 120.500 -0.117 0.000 2.091 355 R HA -0.173 4.177 4.340 0.017 0.000 0.238 355 R C 2.272 178.528 176.300 -0.073 0.000 1.136 355 R CA 1.452 57.486 56.100 -0.109 0.000 0.959 355 R CB -0.248 29.985 30.300 -0.111 0.000 0.856 355 R HN 0.172 nan 8.270 nan 0.000 0.437 356 A N 0.743 123.524 122.820 -0.064 0.000 1.902 356 A HA -0.112 4.218 4.320 0.017 0.000 0.217 356 A C 2.389 179.937 177.584 -0.060 0.000 1.181 356 A CA 1.703 53.709 52.037 -0.052 0.000 0.623 356 A CB -0.839 18.134 19.000 -0.044 0.000 0.818 356 A HN 0.561 nan 8.150 nan 0.000 0.443 357 A N -0.113 122.661 122.820 -0.077 0.000 1.908 357 A HA -0.142 4.187 4.320 0.017 0.000 0.218 357 A C 2.126 179.654 177.584 -0.093 0.000 1.181 357 A CA 1.750 53.728 52.037 -0.097 0.000 0.627 357 A CB -0.609 18.321 19.000 -0.118 0.000 0.818 357 A HN 0.519 nan 8.150 nan 0.000 0.445 358 I N -0.579 119.940 120.570 -0.085 0.000 2.286 358 I HA -0.157 4.023 4.170 0.017 0.000 0.245 358 I C 2.302 178.392 176.117 -0.045 0.000 1.104 358 I CA 1.013 62.271 61.300 -0.069 0.000 1.397 358 I CB -0.343 37.624 38.000 -0.054 0.000 1.072 358 I HN 0.294 nan 8.210 nan 0.000 0.417 359 E N 0.973 121.150 120.200 -0.038 0.000 2.204 359 E HA -0.242 4.118 4.350 0.017 0.000 0.195 359 E C 1.872 178.455 176.600 -0.028 0.000 0.990 359 E CA 1.003 57.388 56.400 -0.026 0.000 0.821 359 E CB -0.245 29.442 29.700 -0.023 0.000 0.750 359 E HN 0.581 nan 8.360 nan 0.000 0.477 360 E N 0.141 120.318 120.200 -0.037 0.000 2.267 360 E HA -0.153 4.206 4.350 0.017 0.000 0.197 360 E C 1.676 178.258 176.600 -0.031 0.000 0.998 360 E CA 0.587 56.967 56.400 -0.034 0.000 0.830 360 E CB 0.104 29.779 29.700 -0.043 0.000 0.751 360 E HN 0.214 nan 8.360 nan 0.000 0.491 361 I N -0.322 120.226 120.570 -0.035 0.000 3.462 361 I HA -0.082 4.098 4.170 0.017 0.000 0.290 361 I C 2.165 178.265 176.117 -0.029 0.000 1.236 361 I CA 0.424 61.703 61.300 -0.034 0.000 1.418 361 I CB -0.764 37.211 38.000 -0.041 0.000 1.102 361 I HN -0.044 nan 8.210 nan 0.000 0.441 362 V N 2.933 122.834 119.914 -0.022 0.000 2.324 362 V HA -0.192 3.938 4.120 0.017 0.000 0.250 362 V C -0.080 176.003 176.094 -0.018 0.000 1.060 362 V CA 2.295 64.585 62.300 -0.016 0.000 1.042 362 V CB -1.992 29.826 31.823 -0.008 0.000 0.650 362 V HN 0.278 nan 8.190 nan 0.000 0.450 363 P HA -0.106 nan 4.420 nan 0.000 0.219 363 P C 1.574 178.858 177.300 -0.026 0.000 1.146 363 P CA 0.984 64.074 63.100 -0.017 0.000 0.808 363 P CB -0.112 31.581 31.700 -0.013 0.000 0.779 364 L N -1.619 119.581 121.223 -0.037 0.000 2.353 364 L HA -0.112 4.238 4.340 0.017 0.000 0.220 364 L C 2.253 179.078 176.870 -0.075 0.000 1.133 364 L CA 1.369 56.171 54.840 -0.063 0.000 0.798 364 L CB -1.434 40.580 42.059 -0.075 0.000 0.922 364 L HN -0.033 nan 8.230 nan 0.000 0.445 365 L N -0.816 120.377 121.223 -0.050 0.000 2.131 365 L HA -0.181 4.169 4.340 0.017 0.000 0.210 365 L C 2.665 179.512 176.870 -0.039 0.000 1.092 365 L CA 0.988 55.803 54.840 -0.042 0.000 0.759 365 L CB -0.816 41.232 42.059 -0.018 0.000 0.903 365 L HN 0.300 nan 8.230 nan 0.000 0.435 366 A N -0.283 122.518 122.820 -0.031 0.000 2.024 366 A HA -0.205 4.125 4.320 0.017 0.000 0.220 366 A C 1.671 179.238 177.584 -0.029 0.000 1.164 366 A CA 1.778 53.802 52.037 -0.021 0.000 0.643 366 A CB -0.362 18.631 19.000 -0.013 0.000 0.806 366 A HN 0.373 nan 8.150 nan 0.000 0.451 367 D N -0.635 119.727 120.400 -0.063 0.000 2.340 367 D HA 0.199 4.849 4.640 0.017 0.000 0.220 367 D C 0.717 176.919 176.300 -0.163 0.000 1.039 367 D CA 0.118 54.065 54.000 -0.088 0.000 0.866 367 D CB 0.097 40.840 40.800 -0.095 0.000 0.913 367 D HN 0.471 nan 8.370 nan 0.000 0.523 368 I N 0.000 120.489 120.570 -0.135 0.000 2.984 368 I HA 0.000 4.180 4.170 0.017 0.000 0.288 368 I CA 0.000 61.233 61.300 -0.112 0.000 1.566 368 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 368 I HN 0.000 nan 8.210 nan 0.000 0.494