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 1rm5_1_A DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVDGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDAAX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADNELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQA 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.487 176.600 -0.189 0.000 0.988 0 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 0 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 1 L N 3.115 124.209 121.223 -0.214 0.000 2.360 1 L HA 0.189 4.529 4.340 0.000 0.000 0.276 1 L C -0.408 176.336 176.870 -0.209 0.000 1.121 1 L CA 0.365 55.026 54.840 -0.298 0.000 0.845 1 L CB 0.380 42.268 42.059 -0.285 0.000 1.143 1 L HN -0.052 nan 8.230 nan 0.000 0.452 2 K N 4.597 124.864 120.400 -0.221 0.000 2.310 2 K HA 0.372 4.692 4.320 0.000 0.000 0.290 2 K C -0.937 175.560 176.600 -0.172 0.000 1.077 2 K CA -0.390 55.802 56.287 -0.158 0.000 0.922 2 K CB 0.846 33.265 32.500 -0.135 0.000 1.057 2 K HN 0.372 nan 8.250 nan 0.000 0.479 3 V N 2.125 121.957 119.914 -0.137 0.000 2.547 3 V HA 0.615 4.735 4.120 0.000 0.000 0.299 3 V C -0.207 175.771 176.094 -0.192 0.000 1.040 3 V CA -0.912 61.297 62.300 -0.151 0.000 0.913 3 V CB 1.652 33.445 31.823 -0.050 0.000 0.992 3 V HN 0.847 nan 8.190 nan 0.000 0.449 4 A N 4.948 127.576 122.820 -0.321 0.000 2.355 4 A HA 0.879 5.199 4.320 0.000 0.000 0.317 4 A C -0.897 176.508 177.584 -0.298 0.000 1.094 4 A CA -0.572 51.224 52.037 -0.401 0.000 0.764 4 A CB 0.996 19.437 19.000 -0.931 0.000 1.230 4 A HN 0.747 nan 8.150 nan 0.000 0.448 5 I N 2.604 123.089 120.570 -0.142 0.000 2.339 5 I HA 0.250 4.420 4.170 0.000 0.000 0.290 5 I C 0.045 176.184 176.117 0.038 0.000 0.994 5 I CA -0.315 60.946 61.300 -0.065 0.000 1.191 5 I CB 1.411 39.455 38.000 0.073 0.000 1.343 5 I HN 0.688 nan 8.210 nan 0.000 0.458 6 N N 5.764 124.495 118.700 0.052 0.000 2.501 6 N HA 0.421 5.161 4.740 0.000 0.000 0.245 6 N C -0.325 175.310 175.510 0.208 0.000 0.974 6 N CA -0.021 53.146 53.050 0.195 0.000 0.941 6 N CB 1.350 39.985 38.487 0.246 0.000 1.122 6 N HN 0.933 nan 8.380 nan 0.000 0.507 7 G N 3.316 112.256 108.800 0.235 0.000 3.035 7 G HA2 -0.205 3.755 3.960 0.000 0.000 0.674 7 G HA3 -0.205 3.755 3.960 0.000 0.000 0.674 7 G C -0.799 174.278 174.900 0.294 0.000 1.159 7 G CA -0.785 44.455 45.100 0.234 0.000 1.098 7 G HN 0.540 nan 8.290 nan 0.000 0.473 8 F N 3.671 123.678 119.950 0.096 0.000 2.752 8 F HA 0.515 5.043 4.527 0.000 0.000 0.332 8 F C 1.232 177.083 175.800 0.086 0.000 1.188 8 F CA -0.169 57.885 58.000 0.091 0.000 1.296 8 F CB -0.059 38.997 39.000 0.093 0.000 1.526 8 F HN 0.618 nan 8.300 nan 0.000 0.576 9 G N 0.970 109.810 108.800 0.066 0.000 2.630 9 G HA2 0.132 4.092 3.960 0.000 0.000 0.223 9 G HA3 0.132 4.092 3.960 0.000 0.000 0.223 9 G C 1.154 176.015 174.900 -0.065 0.000 1.434 9 G CA -0.341 44.762 45.100 0.005 0.000 1.057 9 G HN 0.118 nan 8.290 nan 0.000 0.570 10 R N -0.744 119.750 120.500 -0.011 0.000 2.083 10 R HA -0.038 4.302 4.340 0.000 0.000 0.237 10 R C 2.417 178.726 176.300 0.015 0.000 1.137 10 R CA 0.801 56.898 56.100 -0.005 0.000 0.951 10 R CB -0.873 29.447 30.300 0.035 0.000 0.851 10 R HN 0.393 nan 8.270 nan 0.000 0.434 11 I N -0.158 120.444 120.570 0.053 0.000 2.286 11 I HA -0.077 4.093 4.170 0.000 0.000 0.245 11 I C 2.382 178.560 176.117 0.101 0.000 1.104 11 I CA 1.345 62.709 61.300 0.107 0.000 1.397 11 I CB -1.736 36.351 38.000 0.145 0.000 1.072 11 I HN 0.192 nan 8.210 nan 0.000 0.417 12 G N 1.178 110.016 108.800 0.063 0.000 2.440 12 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 12 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 12 G C 1.864 176.779 174.900 0.025 0.000 1.154 12 G CA 0.377 45.544 45.100 0.111 0.000 0.767 12 G HN 0.333 nan 8.290 nan 0.000 0.552 13 R N -0.046 120.272 120.500 -0.302 0.000 2.119 13 R HA 0.037 4.377 4.340 0.000 0.000 0.222 13 R C 2.354 178.565 176.300 -0.148 0.000 1.088 13 R CA 1.071 56.902 56.100 -0.449 0.000 0.984 13 R CB -0.361 29.568 30.300 -0.618 0.000 0.884 13 R HN 0.296 nan 8.270 nan 0.000 0.447 14 N N 0.647 119.322 118.700 -0.042 0.000 2.188 14 N HA -0.145 4.595 4.740 0.000 0.000 0.184 14 N C 1.378 176.857 175.510 -0.052 0.000 1.018 14 N CA 0.920 53.978 53.050 0.014 0.000 0.858 14 N CB -0.213 38.330 38.487 0.093 0.000 0.989 14 N HN 0.082 nan 8.380 nan 0.000 0.426 15 F N 1.322 121.210 119.950 -0.103 0.000 2.069 15 F HA -0.170 4.357 4.527 0.000 0.000 0.298 15 F C 2.021 177.771 175.800 -0.083 0.000 1.113 15 F CA 1.177 59.113 58.000 -0.107 0.000 1.214 15 F CB -0.492 38.485 39.000 -0.037 0.000 0.978 15 F HN 0.041 nan 8.300 nan 0.000 0.474 16 L N 1.344 122.575 121.223 0.013 0.000 2.012 16 L HA -0.157 4.183 4.340 0.000 0.000 0.210 16 L C 1.015 177.803 176.870 -0.137 0.000 1.073 16 L CA 1.699 56.517 54.840 -0.037 0.000 0.748 16 L CB -1.085 41.108 42.059 0.224 0.000 0.891 16 L HN 0.168 nan 8.230 nan 0.000 0.431 17 R N -0.148 120.241 120.500 -0.184 0.000 3.152 17 R HA -0.015 4.325 4.340 0.000 0.000 0.209 17 R C 0.537 176.773 176.300 -0.106 0.000 1.649 17 R CA 0.591 56.566 56.100 -0.207 0.000 1.185 17 R CB -0.526 29.588 30.300 -0.310 0.000 1.258 17 R HN 0.422 nan 8.270 nan 0.000 0.656 18 H N -0.299 118.705 119.070 -0.110 0.000 4.668 18 H HA -0.190 4.366 4.556 0.000 0.000 0.095 18 H C 1.344 176.697 175.328 0.042 0.000 0.599 18 H CA 1.679 57.740 56.048 0.021 0.000 1.148 18 H CB -1.211 28.655 29.762 0.174 0.000 0.502 18 H HN 0.603 nan 8.280 nan 0.000 0.702 19 G N 1.151 109.966 108.800 0.026 0.000 2.813 19 G HA2 0.069 4.029 3.960 0.000 0.000 0.209 19 G HA3 0.069 4.029 3.960 0.000 0.000 0.209 19 G C 0.641 175.512 174.900 -0.049 0.000 1.150 19 G CA 0.084 45.187 45.100 0.006 0.000 0.785 19 G HN 0.191 nan 8.290 nan 0.000 0.535 20 R N 0.602 121.050 120.500 -0.086 0.000 2.560 20 R HA 0.431 4.771 4.340 0.000 0.000 0.270 20 R C -0.170 176.080 176.300 -0.083 0.000 1.074 20 R CA -0.061 55.990 56.100 -0.081 0.000 1.140 20 R CB 0.628 30.868 30.300 -0.100 0.000 1.073 20 R HN 0.136 nan 8.270 nan 0.000 0.527 21 K N 1.063 121.425 120.400 -0.063 0.000 2.221 21 K HA 0.091 4.411 4.320 0.000 0.000 0.258 21 K C -0.495 176.074 176.600 -0.051 0.000 0.944 21 K CA -0.649 55.604 56.287 -0.057 0.000 0.823 21 K CB 1.149 33.624 32.500 -0.042 0.000 1.113 21 K HN 0.572 nan 8.250 nan 0.000 0.431 22 D N 1.885 122.255 120.400 -0.050 0.000 2.737 22 D HA -0.160 4.480 4.640 0.000 0.000 0.238 22 D C -0.900 175.372 176.300 -0.047 0.000 1.157 22 D CA 0.572 54.546 54.000 -0.044 0.000 0.694 22 D CB -0.317 40.462 40.800 -0.035 0.000 1.021 22 D HN 0.489 nan 8.370 nan 0.000 0.420 23 S N 0.972 116.639 115.700 -0.055 0.000 2.565 23 S HA 0.472 4.942 4.470 0.000 0.000 0.274 23 S C -0.944 173.623 174.600 -0.054 0.000 1.309 23 S CA -0.713 57.452 58.200 -0.059 0.000 1.043 23 S CB 1.610 64.767 63.200 -0.072 0.000 0.939 23 S HN 0.247 nan 8.310 nan 0.000 0.504 24 P HA 0.263 nan 4.420 nan 0.000 0.262 24 P C -0.596 176.662 177.300 -0.070 0.000 1.304 24 P CA 0.099 63.165 63.100 -0.058 0.000 0.859 24 P CB -0.001 31.670 31.700 -0.049 0.000 1.310 25 L N -0.009 121.178 121.223 -0.060 0.000 2.334 25 L HA 0.582 4.922 4.340 0.000 0.000 0.273 25 L C -0.316 176.525 176.870 -0.047 0.000 1.013 25 L CA -0.754 54.053 54.840 -0.055 0.000 0.816 25 L CB 1.669 43.714 42.059 -0.023 0.000 1.278 25 L HN -0.261 nan 8.230 nan 0.000 0.431 26 D N 1.227 121.598 120.400 -0.048 0.000 2.473 26 D HA 0.323 4.963 4.640 0.000 0.000 0.253 26 D C -1.065 175.223 176.300 -0.021 0.000 1.233 26 D CA -0.301 53.678 54.000 -0.035 0.000 0.908 26 D CB 1.878 42.648 40.800 -0.049 0.000 1.170 26 D HN 0.095 nan 8.370 nan 0.000 0.558 27 V N 4.741 124.663 119.914 0.012 0.000 2.405 27 V HA 0.138 4.258 4.120 0.000 0.000 0.264 27 V C 1.520 177.619 176.094 0.010 0.000 1.048 27 V CA -0.086 62.234 62.300 0.033 0.000 0.966 27 V CB 0.911 32.790 31.823 0.092 0.000 1.015 27 V HN 0.609 nan 8.190 nan 0.000 0.477 28 V N 3.286 123.189 119.914 -0.018 0.000 3.635 28 V HA 0.484 4.604 4.120 0.000 0.000 0.266 28 V C 0.331 176.421 176.094 -0.006 0.000 1.316 28 V CA 0.192 62.484 62.300 -0.013 0.000 1.060 28 V CB 0.914 32.724 31.823 -0.022 0.000 0.820 28 V HN 0.509 nan 8.190 nan 0.000 0.447 29 V N 0.462 120.363 119.914 -0.021 0.000 3.048 29 V HA 0.667 4.787 4.120 0.000 0.000 0.303 29 V C -1.812 174.276 176.094 -0.010 0.000 1.214 29 V CA -0.679 61.626 62.300 0.009 0.000 0.984 29 V CB 2.531 34.404 31.823 0.084 0.000 1.054 29 V HN 0.327 nan 8.190 nan 0.000 0.430 30 I N 4.196 124.761 120.570 -0.008 0.000 2.533 30 I HA 0.457 4.627 4.170 0.000 0.000 0.290 30 I C -0.954 175.176 176.117 0.021 0.000 1.056 30 I CA -0.667 60.594 61.300 -0.064 0.000 1.057 30 I CB 2.224 40.023 38.000 -0.335 0.000 1.240 30 I HN 0.662 nan 8.210 nan 0.000 0.423 31 N N 4.426 123.192 118.700 0.110 0.000 2.527 31 N HA 0.194 4.934 4.740 0.000 0.000 0.236 31 N C -1.399 174.173 175.510 0.104 0.000 0.999 31 N CA -0.199 52.937 53.050 0.143 0.000 0.935 31 N CB 0.695 39.335 38.487 0.255 0.000 1.132 31 N HN 0.433 nan 8.380 nan 0.000 0.511 32 D N 2.178 122.611 120.400 0.055 0.000 2.454 32 D HA 0.136 4.776 4.640 0.000 0.000 0.247 32 D C 0.601 176.954 176.300 0.089 0.000 1.129 32 D CA -0.383 53.673 54.000 0.093 0.000 0.877 32 D CB 0.973 41.806 40.800 0.054 0.000 1.082 32 D HN 0.574 nan 8.370 nan 0.000 0.537 33 T N 0.299 114.915 114.554 0.103 0.000 3.139 33 T HA 0.140 4.490 4.350 0.000 0.000 0.267 33 T C 1.088 175.833 174.700 0.076 0.000 1.164 33 T CA 0.061 62.210 62.100 0.081 0.000 1.075 33 T CB -0.013 68.905 68.868 0.083 0.000 0.904 33 T HN 0.299 nan 8.240 nan 0.000 0.540 37 V N 0.546 120.487 119.914 0.046 0.000 2.307 37 V HA -0.119 4.001 4.120 0.000 0.000 0.245 37 V C 2.866 179.005 176.094 0.075 0.000 1.045 37 V CA 2.439 64.767 62.300 0.046 0.000 1.024 37 V CB -0.596 31.247 31.823 0.034 0.000 0.651 37 V HN 0.745 nan 8.190 nan 0.000 0.449 38 K N -0.257 120.187 120.400 0.074 0.000 2.026 38 K HA -0.257 4.063 4.320 0.000 0.000 0.208 38 K C 2.328 179.010 176.600 0.137 0.000 1.048 38 K CA 1.829 58.170 56.287 0.090 0.000 0.929 38 K CB -0.236 32.299 32.500 0.058 0.000 0.713 38 K HN 0.462 nan 8.250 nan 0.000 0.439 39 Q N 0.409 120.287 119.800 0.130 0.000 2.084 39 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 39 Q C 2.079 178.223 176.000 0.239 0.000 0.978 39 Q CA 1.540 57.449 55.803 0.176 0.000 0.844 39 Q CB -0.103 28.721 28.738 0.143 0.000 0.898 39 Q HN 0.354 nan 8.270 nan 0.000 0.426 40 A N -0.102 122.852 122.820 0.223 0.000 1.908 40 A HA -0.200 4.120 4.320 0.000 0.000 0.218 40 A C 2.154 179.927 177.584 0.314 0.000 1.181 40 A CA 1.886 54.109 52.037 0.311 0.000 0.627 40 A CB -0.861 18.205 19.000 0.111 0.000 0.818 40 A HN 0.436 nan 8.150 nan 0.000 0.445 41 S N -1.677 114.153 115.700 0.217 0.000 2.368 41 S HA -0.197 4.274 4.470 0.000 0.000 0.224 41 S C 2.009 176.734 174.600 0.209 0.000 1.029 41 S CA 1.672 59.986 58.200 0.190 0.000 0.988 41 S CB -0.471 62.816 63.200 0.145 0.000 0.838 41 S HN 0.792 nan 8.310 nan 0.000 0.462 42 H N 1.016 120.183 119.070 0.161 0.000 2.326 42 H HA 0.158 4.714 4.556 0.000 0.000 0.301 42 H C 1.850 177.308 175.328 0.217 0.000 1.081 42 H CA 1.965 58.138 56.048 0.209 0.000 1.334 42 H CB -0.335 29.547 29.762 0.200 0.000 1.385 42 H HN 0.333 nan 8.280 nan 0.000 0.504 43 L N -0.140 121.204 121.223 0.202 0.000 2.376 43 L HA -0.077 4.263 4.340 0.000 0.000 0.219 43 L C 2.086 178.971 176.870 0.026 0.000 1.133 43 L CA 0.381 55.283 54.840 0.103 0.000 0.816 43 L CB -0.193 41.946 42.059 0.134 0.000 0.933 43 L HN 0.318 nan 8.230 nan 0.000 0.449 44 L N -0.433 120.836 121.223 0.077 0.000 2.162 44 L HA -0.073 4.267 4.340 0.000 0.000 0.205 44 L C 2.433 179.313 176.870 0.016 0.000 1.086 44 L CA 1.654 56.524 54.840 0.051 0.000 0.778 44 L CB -0.479 41.714 42.059 0.223 0.000 0.928 44 L HN -0.023 nan 8.230 nan 0.000 0.446 45 K N -0.670 119.690 120.400 -0.067 0.000 2.044 45 K HA -0.046 4.274 4.320 0.000 0.000 0.204 45 K C -0.316 175.987 176.600 -0.494 0.000 1.049 45 K CA 0.911 57.023 56.287 -0.291 0.000 0.945 45 K CB -0.095 32.069 32.500 -0.559 0.000 0.724 45 K HN 0.270 nan 8.250 nan 0.000 0.440 46 Y N 0.739 120.971 120.300 -0.114 0.000 2.331 46 Y HA 0.305 4.855 4.550 0.000 0.000 0.338 46 Y C -0.317 175.532 175.900 -0.085 0.000 0.992 46 Y CA -1.336 56.689 58.100 -0.124 0.000 1.121 46 Y CB 1.427 39.738 38.460 -0.248 0.000 1.184 46 Y HN -0.071 nan 8.280 nan 0.000 0.469 47 D N 0.994 121.445 120.400 0.083 0.000 2.855 47 D HA 0.183 4.823 4.640 0.000 0.000 0.241 47 D C -0.060 176.261 176.300 0.035 0.000 1.277 47 D CA -0.175 53.846 54.000 0.034 0.000 0.918 47 D CB 1.993 42.783 40.800 -0.016 0.000 1.462 47 D HN 0.514 nan 8.370 nan 0.000 0.559 48 S N 2.515 118.237 115.700 0.036 0.000 2.469 48 S HA -0.028 4.442 4.470 0.000 0.000 0.238 48 S C 1.785 176.389 174.600 0.007 0.000 0.998 48 S CA 0.641 58.858 58.200 0.028 0.000 0.957 48 S CB 0.289 63.512 63.200 0.039 0.000 0.764 48 S HN 0.587 nan 8.310 nan 0.000 0.514 49 I N -0.234 120.333 120.570 -0.005 0.000 3.194 49 I HA 0.109 4.279 4.170 0.000 0.000 0.271 49 I C 1.536 177.618 176.117 -0.058 0.000 1.150 49 I CA 0.562 61.845 61.300 -0.029 0.000 1.440 49 I CB -0.023 37.964 38.000 -0.022 0.000 1.276 49 I HN 0.158 nan 8.210 nan 0.000 0.457 50 L N 0.634 121.821 121.223 -0.060 0.000 2.418 50 L HA 0.274 4.614 4.340 0.000 0.000 0.218 50 L C 1.076 177.896 176.870 -0.083 0.000 1.125 50 L CA 0.396 55.171 54.840 -0.108 0.000 0.835 50 L CB -0.539 41.454 42.059 -0.110 0.000 0.953 50 L HN 0.453 nan 8.230 nan 0.000 0.454 51 G N -0.199 108.580 108.800 -0.034 0.000 2.757 51 G HA2 -0.215 3.745 3.960 0.000 0.000 0.638 51 G HA3 -0.215 3.745 3.960 0.000 0.000 0.638 51 G C -0.255 174.658 174.900 0.023 0.000 1.344 51 G CA -0.607 44.491 45.100 -0.003 0.000 0.855 51 G HN -0.041 nan 8.290 nan 0.000 0.537 52 T N 1.490 116.075 114.554 0.051 0.000 2.853 52 T HA 0.367 4.717 4.350 0.000 0.000 0.298 52 T C 0.374 175.124 174.700 0.082 0.000 0.978 52 T CA 0.135 62.263 62.100 0.046 0.000 1.152 52 T CB 0.517 69.426 68.868 0.069 0.000 0.914 52 T HN 0.757 nan 8.240 nan 0.000 0.539 53 F N 3.860 123.728 119.950 -0.136 0.000 2.571 53 F HA 0.097 4.624 4.527 0.000 0.000 0.384 53 F C 0.747 176.491 175.800 -0.093 0.000 1.058 53 F CA -1.779 56.157 58.000 -0.106 0.000 1.200 53 F CB 0.002 38.922 39.000 -0.132 0.000 1.077 53 F HN 0.501 nan 8.300 nan 0.000 0.558 54 D N 5.015 125.476 120.400 0.102 0.000 2.688 54 D HA 0.467 5.107 4.640 0.000 0.000 0.228 54 D C -0.856 175.234 176.300 -0.350 0.000 1.116 54 D CA 0.235 54.175 54.000 -0.100 0.000 1.023 54 D CB -0.505 40.300 40.800 0.009 0.000 1.100 54 D HN 0.653 nan 8.370 nan 0.000 0.487 55 A N 1.950 124.419 122.820 -0.586 0.000 2.612 55 A HA 0.397 4.717 4.320 0.000 0.000 0.293 55 A C -1.265 176.062 177.584 -0.429 0.000 1.075 55 A CA -0.976 50.685 52.037 -0.627 0.000 0.680 55 A CB 1.165 19.421 19.000 -1.241 0.000 1.279 55 A HN 0.223 nan 8.150 nan 0.000 0.411 56 D N 1.721 121.957 120.400 -0.273 0.000 2.352 56 D HA 0.396 5.036 4.640 0.000 0.000 0.245 56 D C -0.512 175.690 176.300 -0.163 0.000 1.224 56 D CA 0.358 54.257 54.000 -0.170 0.000 0.879 56 D CB 1.304 42.040 40.800 -0.106 0.000 1.057 56 D HN 0.195 nan 8.370 nan 0.000 0.491 57 V N 3.642 123.471 119.914 -0.140 0.000 2.495 57 V HA 0.490 4.610 4.120 0.000 0.000 0.298 57 V C 0.246 176.327 176.094 -0.021 0.000 1.031 57 V CA -0.604 61.651 62.300 -0.076 0.000 0.871 57 V CB 1.780 33.572 31.823 -0.052 0.000 0.988 57 V HN 0.549 nan 8.190 nan 0.000 0.432 58 K N 1.317 121.722 120.400 0.007 0.000 2.615 58 K HA 0.619 4.939 4.320 0.000 0.000 0.291 58 K C -0.239 176.383 176.600 0.038 0.000 1.017 58 K CA -0.745 55.560 56.287 0.030 0.000 0.882 58 K CB 1.663 34.175 32.500 0.020 0.000 1.522 58 K HN 0.579 nan 8.250 nan 0.000 0.412 59 T N -1.431 113.150 114.554 0.046 0.000 3.225 59 T HA 0.379 4.729 4.350 0.000 0.000 0.347 59 T C 1.339 176.056 174.700 0.028 0.000 1.254 59 T CA 0.046 62.170 62.100 0.041 0.000 0.950 59 T CB -0.618 68.278 68.868 0.046 0.000 1.873 59 T HN 0.860 nan 8.240 nan 0.000 0.563 60 G N 1.605 110.415 108.800 0.017 0.000 2.728 60 G HA2 -0.245 3.715 3.960 0.000 0.000 1.023 60 G HA3 -0.245 3.715 3.960 0.000 0.000 1.023 60 G C 0.299 175.210 174.900 0.017 0.000 1.226 60 G CA 0.995 46.104 45.100 0.015 0.000 0.841 60 G HN 1.108 nan 8.290 nan 0.000 0.820 61 D N -2.217 118.193 120.400 0.016 0.000 2.535 61 D HA 0.203 4.843 4.640 0.000 0.000 0.229 61 D C 1.290 177.599 176.300 0.016 0.000 1.238 61 D CA 0.725 54.735 54.000 0.017 0.000 0.824 61 D CB -0.075 40.734 40.800 0.015 0.000 1.045 61 D HN 0.466 nan 8.370 nan 0.000 0.500 62 S N -1.724 113.985 115.700 0.015 0.000 2.787 62 S HA 0.699 5.169 4.470 0.000 0.000 0.255 62 S C 0.517 175.124 174.600 0.012 0.000 1.051 62 S CA 0.048 58.256 58.200 0.013 0.000 1.124 62 S CB 0.732 63.940 63.200 0.013 0.000 1.104 62 S HN 0.472 nan 8.310 nan 0.000 0.623 63 A N 1.302 124.129 122.820 0.012 0.000 2.511 63 A HA 0.816 5.136 4.320 0.000 0.000 0.293 63 A C -1.506 176.085 177.584 0.011 0.000 1.098 63 A CA -0.850 51.192 52.037 0.007 0.000 0.643 63 A CB 0.370 19.376 19.000 0.009 0.000 1.302 63 A HN 0.910 nan 8.150 nan 0.000 0.446 64 I N -2.142 118.433 120.570 0.009 0.000 3.074 64 I HA 0.904 5.074 4.170 0.000 0.000 0.310 64 I C -0.433 175.694 176.117 0.018 0.000 1.153 64 I CA -0.684 60.627 61.300 0.020 0.000 0.993 64 I CB 2.427 40.444 38.000 0.028 0.000 1.237 64 I HN 0.923 nan 8.210 nan 0.000 0.443 65 S N 2.076 117.787 115.700 0.018 0.000 2.536 65 S HA 0.813 5.283 4.470 0.000 0.000 0.287 65 S C -1.053 173.545 174.600 -0.003 0.000 1.101 65 S CA -0.634 57.572 58.200 0.010 0.000 0.950 65 S CB 1.904 65.107 63.200 0.005 0.000 1.056 65 S HN 0.603 nan 8.310 nan 0.000 0.481 66 V N 2.571 122.479 119.914 -0.009 0.000 2.376 66 V HA 0.419 4.539 4.120 0.000 0.000 0.287 66 V C -0.605 175.460 176.094 -0.049 0.000 1.015 66 V CA -0.584 61.678 62.300 -0.064 0.000 0.834 66 V CB 0.878 32.662 31.823 -0.065 0.000 1.001 66 V HN 1.087 nan 8.190 nan 0.000 0.428 67 D N 4.473 124.824 120.400 -0.082 0.000 2.737 67 D HA -0.211 4.429 4.640 0.000 0.000 0.233 67 D C 1.374 177.673 176.300 -0.002 0.000 1.155 67 D CA 1.929 55.908 54.000 -0.036 0.000 0.667 67 D CB -0.983 39.829 40.800 0.019 0.000 1.060 67 D HN 1.375 nan 8.370 nan 0.000 0.427 68 G N -0.341 108.454 108.800 -0.008 0.000 2.268 68 G HA2 -0.372 3.588 3.960 0.000 0.000 0.240 68 G HA3 -0.372 3.588 3.960 0.000 0.000 0.240 68 G C 0.403 175.310 174.900 0.011 0.000 1.010 68 G CA 0.488 45.589 45.100 0.002 0.000 0.618 68 G HN 0.555 nan 8.290 nan 0.000 0.516 69 K N 1.411 121.824 120.400 0.023 0.000 2.349 69 K HA 0.502 4.822 4.320 0.000 0.000 0.289 69 K C 0.336 176.950 176.600 0.024 0.000 1.064 69 K CA -0.387 55.917 56.287 0.029 0.000 0.947 69 K CB 0.691 33.222 32.500 0.051 0.000 1.007 69 K HN 0.070 nan 8.250 nan 0.000 0.478 70 V N 6.672 126.597 119.914 0.017 0.000 2.530 70 V HA 0.282 4.402 4.120 0.000 0.000 0.282 70 V C 0.310 176.413 176.094 0.015 0.000 1.048 70 V CA -0.359 61.950 62.300 0.015 0.000 0.997 70 V CB 0.932 32.762 31.823 0.011 0.000 0.987 70 V HN 0.659 nan 8.190 nan 0.000 0.477 71 I N 4.047 124.624 120.570 0.012 0.000 2.447 71 I HA 0.385 4.555 4.170 0.000 0.000 0.287 71 I C -0.128 175.988 176.117 -0.002 0.000 1.023 71 I CA -0.928 60.376 61.300 0.006 0.000 1.083 71 I CB 1.990 39.993 38.000 0.004 0.000 1.245 71 I HN 0.526 nan 8.210 nan 0.000 0.434 72 K N 5.173 125.577 120.400 0.006 0.000 2.355 72 K HA 0.427 4.747 4.320 0.000 0.000 0.270 72 K C -1.187 175.414 176.600 0.002 0.000 1.003 72 K CA 0.010 56.305 56.287 0.014 0.000 0.957 72 K CB 0.922 33.444 32.500 0.036 0.000 0.939 72 K HN 0.386 nan 8.250 nan 0.000 0.482 73 V N 5.561 125.476 119.914 0.002 0.000 2.531 73 V HA 0.459 4.579 4.120 0.000 0.000 0.301 73 V C -0.625 175.478 176.094 0.015 0.000 1.034 73 V CA -0.767 61.526 62.300 -0.013 0.000 0.865 73 V CB 1.349 33.150 31.823 -0.038 0.000 0.995 73 V HN 0.715 nan 8.190 nan 0.000 0.424 74 V N 1.862 121.794 119.914 0.032 0.000 3.113 74 V HA 0.941 5.061 4.120 0.000 0.000 0.316 74 V C -0.288 175.820 176.094 0.024 0.000 1.125 74 V CA -0.680 61.635 62.300 0.025 0.000 1.026 74 V CB 2.479 34.315 31.823 0.021 0.000 1.080 74 V HN 0.756 nan 8.190 nan 0.000 0.444 75 S N 1.742 117.447 115.700 0.009 0.000 2.673 75 S HA 0.609 5.079 4.470 0.000 0.000 0.256 75 S C -1.364 173.238 174.600 0.003 0.000 1.141 75 S CA -0.405 57.807 58.200 0.020 0.000 1.109 75 S CB 0.568 63.784 63.200 0.026 0.000 1.101 75 S HN 1.024 nan 8.310 nan 0.000 0.471 76 D N 1.661 122.064 120.400 0.004 0.000 2.931 76 D HA 0.162 4.802 4.640 0.000 0.000 0.215 76 D C 0.665 176.977 176.300 0.020 0.000 1.297 76 D CA -0.569 53.424 54.000 -0.013 0.000 0.892 76 D CB 1.308 42.064 40.800 -0.072 0.000 1.642 76 D HN 0.496 nan 8.370 nan 0.000 0.560 77 R N 2.563 123.087 120.500 0.040 0.000 2.276 77 R HA 0.057 4.397 4.340 0.000 0.000 0.203 77 R C 0.334 176.694 176.300 0.100 0.000 1.017 77 R CA 0.200 56.356 56.100 0.093 0.000 1.010 77 R CB -0.044 30.305 30.300 0.082 0.000 0.900 77 R HN 0.172 nan 8.270 nan 0.000 0.469 78 N N 1.367 120.070 118.700 0.005 0.000 2.501 78 N HA 0.166 4.906 4.740 0.000 0.000 0.245 78 N C -2.109 173.291 175.510 -0.183 0.000 0.974 78 N CA -2.163 50.851 53.050 -0.059 0.000 0.941 78 N CB 1.611 40.065 38.487 -0.055 0.000 1.122 78 N HN -0.184 nan 8.380 nan 0.000 0.507 79 P HA -0.196 nan 4.420 nan 0.000 0.216 79 P C 1.412 178.476 177.300 -0.393 0.000 1.150 79 P CA 0.600 63.411 63.100 -0.481 0.000 0.843 79 P CB 0.291 31.412 31.700 -0.965 0.000 0.787 80 V N -0.168 119.566 119.914 -0.300 0.000 2.688 80 V HA -0.235 3.885 4.120 0.000 0.000 0.256 80 V C 1.311 177.284 176.094 -0.202 0.000 1.084 80 V CA 2.039 64.212 62.300 -0.212 0.000 1.103 80 V CB -1.183 30.553 31.823 -0.146 0.000 0.688 80 V HN 0.182 nan 8.190 nan 0.000 0.480 81 N N -0.704 117.863 118.700 -0.221 0.000 2.336 81 N HA 0.229 4.969 4.740 0.000 0.000 0.189 81 N C 0.054 175.389 175.510 -0.291 0.000 1.113 81 N CA -0.300 52.629 53.050 -0.202 0.000 0.858 81 N CB 0.214 38.614 38.487 -0.146 0.000 0.970 81 N HN 0.395 nan 8.380 nan 0.000 0.471 82 L N 2.110 123.046 121.223 -0.480 0.000 2.417 82 L HA 0.203 4.543 4.340 0.000 0.000 0.268 82 L C -1.443 175.043 176.870 -0.640 0.000 1.158 82 L CA -1.445 52.915 54.840 -0.800 0.000 0.819 82 L CB 0.441 41.544 42.059 -1.592 0.000 1.112 82 L HN -0.095 nan 8.230 nan 0.000 0.458 83 P HA -0.044 nan 4.420 nan 0.000 0.254 83 P C 0.662 178.097 177.300 0.224 0.000 1.631 83 P CA 0.212 63.265 63.100 -0.079 0.000 0.861 83 P CB -0.178 31.513 31.700 -0.014 0.000 1.663 84 W N 0.485 121.799 121.300 0.022 0.000 2.355 84 W HA -0.095 4.565 4.660 0.000 0.000 0.309 84 W C 2.479 179.012 176.519 0.024 0.000 1.206 84 W CA 0.563 57.923 57.345 0.025 0.000 1.284 84 W CB -1.025 28.459 29.460 0.040 0.000 1.145 84 W HN 0.125 nan 8.180 nan 0.000 0.502 85 G N 0.478 109.439 108.800 0.268 0.000 2.418 85 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 85 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 85 G C 1.037 176.009 174.900 0.120 0.000 1.158 85 G CA 1.431 46.626 45.100 0.159 0.000 0.771 85 G HN 0.100 nan 8.290 nan 0.000 0.545 86 D N 0.462 120.927 120.400 0.107 0.000 2.144 86 D HA -0.059 4.581 4.640 0.000 0.000 0.199 86 D C 2.471 178.822 176.300 0.086 0.000 0.984 86 D CA 0.850 54.897 54.000 0.079 0.000 0.834 86 D CB -0.170 40.665 40.800 0.058 0.000 0.955 86 D HN 0.335 nan 8.370 nan 0.000 0.465 87 M N -0.974 118.701 119.600 0.124 0.000 2.541 87 M HA 0.128 4.608 4.480 0.000 0.000 0.252 87 M C 0.983 177.325 176.300 0.069 0.000 1.125 87 M CA 0.592 55.954 55.300 0.103 0.000 1.091 87 M CB 0.653 33.341 32.600 0.147 0.000 1.420 87 M HN 0.061 nan 8.290 nan 0.000 0.486 88 G N 1.962 110.810 108.800 0.080 0.000 2.182 88 G HA2 -0.185 3.775 3.960 0.000 0.000 0.248 88 G HA3 -0.185 3.775 3.960 0.000 0.000 0.248 88 G C -0.104 174.805 174.900 0.014 0.000 1.042 88 G CA -0.537 44.593 45.100 0.051 0.000 0.775 88 G HN 0.328 nan 8.290 nan 0.000 0.501 89 I N 0.977 121.552 120.570 0.008 0.000 2.598 89 I HA 0.108 4.278 4.170 0.000 0.000 0.284 89 I C 1.053 177.128 176.117 -0.069 0.000 1.140 89 I CA -0.006 61.232 61.300 -0.103 0.000 1.420 89 I CB 0.648 38.477 38.000 -0.285 0.000 1.387 89 I HN 0.113 nan 8.210 nan 0.000 0.553 90 D N 4.588 124.922 120.400 -0.110 0.000 2.197 90 D HA 0.051 4.691 4.640 0.000 0.000 0.212 90 D C 0.407 176.728 176.300 0.034 0.000 0.963 90 D CA 1.082 55.054 54.000 -0.046 0.000 0.864 90 D CB 0.496 41.071 40.800 -0.376 0.000 1.009 90 D HN 0.281 nan 8.370 nan 0.000 0.479 91 L N 0.690 121.853 121.223 -0.100 0.000 2.431 91 L HA 0.385 4.725 4.340 0.000 0.000 0.266 91 L C -1.377 175.347 176.870 -0.244 0.000 0.978 91 L CA -0.745 54.041 54.840 -0.090 0.000 0.822 91 L CB 2.443 44.481 42.059 -0.036 0.000 1.310 91 L HN -0.335 nan 8.230 nan 0.000 0.409 92 V N 5.738 125.489 119.914 -0.271 0.000 2.435 92 V HA 0.470 4.590 4.120 0.000 0.000 0.290 92 V C -0.138 175.777 176.094 -0.297 0.000 1.030 92 V CA -0.585 61.473 62.300 -0.403 0.000 0.881 92 V CB 1.696 33.188 31.823 -0.553 0.000 0.983 92 V HN 0.495 nan 8.190 nan 0.000 0.445 93 I N 4.053 124.434 120.570 -0.314 0.000 2.291 93 I HA 0.293 4.463 4.170 0.000 0.000 0.290 93 I C 0.324 176.327 176.117 -0.189 0.000 1.050 93 I CA -0.398 60.718 61.300 -0.308 0.000 1.245 93 I CB 1.009 38.683 38.000 -0.543 0.000 1.405 93 I HN 0.666 nan 8.210 nan 0.000 0.478 94 E N 5.305 125.446 120.200 -0.098 0.000 1.963 94 E HA 0.423 4.773 4.350 0.000 0.000 0.274 94 E C 0.636 177.279 176.600 0.072 0.000 1.061 94 E CA -0.237 56.184 56.400 0.035 0.000 0.847 94 E CB 0.564 30.333 29.700 0.115 0.000 1.083 94 E HN 0.685 nan 8.360 nan 0.000 0.402 95 G N 2.913 111.764 108.800 0.085 0.000 4.547 95 G HA2 0.021 3.981 3.960 0.000 0.000 0.301 95 G HA3 0.021 3.981 3.960 0.000 0.000 0.301 95 G C 0.795 175.761 174.900 0.111 0.000 1.240 95 G CA 0.178 45.331 45.100 0.088 0.000 0.970 95 G HN 0.546 nan 8.290 nan 0.000 0.574 96 T N -3.980 110.656 114.554 0.137 0.000 3.044 96 T HA 0.322 4.672 4.350 0.000 0.000 0.255 96 T C 2.018 176.731 174.700 0.023 0.000 1.073 96 T CA 1.156 63.318 62.100 0.103 0.000 1.125 96 T CB 0.170 69.126 68.868 0.147 0.000 0.908 96 T HN 1.261 nan 8.240 nan 0.000 0.480 97 G N 0.214 109.026 108.800 0.020 0.000 2.159 97 G HA2 -0.255 3.705 3.960 0.000 0.000 0.256 97 G HA3 -0.255 3.705 3.960 0.000 0.000 0.256 97 G C 0.731 175.573 174.900 -0.096 0.000 0.977 97 G CA 0.309 45.397 45.100 -0.020 0.000 0.652 97 G HN 0.628 nan 8.290 nan 0.000 0.531 98 V N -0.959 118.830 119.914 -0.209 0.000 3.307 98 V HA 0.378 4.498 4.120 0.000 0.000 0.244 98 V C 0.719 176.500 176.094 -0.521 0.000 1.196 98 V CA 0.884 62.915 62.300 -0.449 0.000 1.132 98 V CB 0.013 31.388 31.823 -0.747 0.000 0.875 98 V HN 0.233 nan 8.190 nan 0.000 0.468 99 F N 1.068 121.055 119.950 0.062 0.000 2.461 99 F HA 0.370 4.897 4.527 0.000 0.000 0.321 99 F C 0.986 176.830 175.800 0.074 0.000 1.203 99 F CA -0.523 57.517 58.000 0.066 0.000 1.238 99 F CB 0.543 39.598 39.000 0.093 0.000 1.528 99 F HN -0.016 nan 8.300 nan 0.000 0.554 100 V N -2.671 117.328 119.914 0.142 0.000 3.647 100 V HA 0.190 4.310 4.120 0.000 0.000 0.279 100 V C 0.216 176.369 176.094 0.098 0.000 1.314 100 V CA 0.017 62.382 62.300 0.109 0.000 1.125 100 V CB -0.655 31.202 31.823 0.056 0.000 0.907 100 V HN 0.352 nan 8.190 nan 0.000 0.434 101 D N -0.768 119.699 120.400 0.111 0.000 2.374 101 D HA 0.334 4.974 4.640 0.000 0.000 0.239 101 D C 0.985 177.343 176.300 0.097 0.000 0.991 101 D CA -0.981 53.070 54.000 0.086 0.000 0.960 101 D CB 1.518 42.357 40.800 0.065 0.000 1.284 101 D HN -0.092 nan 8.370 nan 0.000 0.512 102 R N -0.119 120.424 120.500 0.071 0.000 2.103 102 R HA -0.174 4.166 4.340 0.000 0.000 0.242 102 R C 1.378 177.715 176.300 0.063 0.000 1.142 102 R CA 1.683 57.821 56.100 0.065 0.000 0.960 102 R CB -0.254 30.073 30.300 0.045 0.000 0.858 102 R HN 0.594 nan 8.270 nan 0.000 0.439 103 D N -0.503 119.933 120.400 0.059 0.000 2.104 103 D HA -0.129 4.511 4.640 0.000 0.000 0.194 103 D C 1.794 178.132 176.300 0.064 0.000 0.994 103 D CA 1.725 55.756 54.000 0.052 0.000 0.830 103 D CB -0.127 40.704 40.800 0.051 0.000 0.959 103 D HN 0.358 nan 8.370 nan 0.000 0.452 104 G N 0.448 109.323 108.800 0.124 0.000 2.425 104 G HA2 -0.076 3.884 3.960 0.000 0.000 0.213 104 G HA3 -0.076 3.884 3.960 0.000 0.000 0.213 104 G C 1.728 176.667 174.900 0.064 0.000 1.201 104 G CA 1.224 46.445 45.100 0.201 0.000 0.799 104 G HN 0.382 nan 8.290 nan 0.000 0.534 105 A N 0.830 123.744 122.820 0.157 0.000 2.024 105 A HA 0.134 4.454 4.320 0.000 0.000 0.220 105 A C 2.581 180.230 177.584 0.109 0.000 1.164 105 A CA 1.999 54.142 52.037 0.177 0.000 0.643 105 A CB -0.874 18.243 19.000 0.195 0.000 0.806 105 A HN 0.550 nan 8.150 nan 0.000 0.451 106 G N -0.330 108.501 108.800 0.052 0.000 2.471 106 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 106 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 106 G C 1.536 176.429 174.900 -0.010 0.000 1.125 106 G CA 0.906 46.028 45.100 0.036 0.000 0.775 106 G HN 0.620 nan 8.290 nan 0.000 0.548 107 K N -0.187 120.141 120.400 -0.120 0.000 2.147 107 K HA -0.087 4.233 4.320 0.000 0.000 0.205 107 K C 2.096 178.590 176.600 -0.176 0.000 1.049 107 K CA 0.996 57.156 56.287 -0.211 0.000 0.936 107 K CB -0.195 32.065 32.500 -0.399 0.000 0.722 107 K HN 0.328 nan 8.250 nan 0.000 0.446 108 H N 0.627 119.688 119.070 -0.015 0.000 2.423 108 H HA -0.023 4.533 4.556 0.000 0.000 0.297 108 H C 2.080 177.512 175.328 0.174 0.000 1.075 108 H CA 0.999 57.136 56.048 0.148 0.000 1.342 108 H CB 0.002 29.889 29.762 0.208 0.000 1.395 108 H HN 0.153 nan 8.280 nan 0.000 0.530 109 L N 0.265 121.606 121.223 0.197 0.000 2.156 109 L HA -0.129 4.211 4.340 0.000 0.000 0.208 109 L C 2.681 179.608 176.870 0.095 0.000 1.095 109 L CA 0.839 55.761 54.840 0.138 0.000 0.770 109 L CB -0.338 41.774 42.059 0.089 0.000 0.914 109 L HN 0.214 nan 8.230 nan 0.000 0.439 110 Q N 0.398 120.228 119.800 0.050 0.000 2.167 110 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 110 Q C 2.111 178.124 176.000 0.021 0.000 0.970 110 Q CA 1.375 57.189 55.803 0.018 0.000 0.855 110 Q CB 0.046 28.771 28.738 -0.021 0.000 0.911 110 Q HN 0.515 nan 8.270 nan 0.000 0.438 111 A N -0.802 122.037 122.820 0.033 0.000 2.206 111 A HA 0.225 4.545 4.320 0.000 0.000 0.211 111 A C 1.458 179.113 177.584 0.118 0.000 1.158 111 A CA 1.068 53.112 52.037 0.012 0.000 0.761 111 A CB -0.108 18.823 19.000 -0.115 0.000 0.801 111 A HN 0.596 nan 8.150 nan 0.000 0.473 112 G N -2.331 106.571 108.800 0.169 0.000 2.284 112 G HA2 0.183 4.143 3.960 0.000 0.000 0.201 112 G HA3 0.183 4.143 3.960 0.000 0.000 0.201 112 G C 0.492 175.522 174.900 0.216 0.000 0.998 112 G CA 0.034 45.244 45.100 0.183 0.000 0.651 112 G HN 1.440 nan 8.290 nan 0.000 0.489 113 A N 0.446 123.439 122.820 0.288 0.000 2.425 113 A HA 0.632 4.952 4.320 0.000 0.000 0.242 113 A C 1.236 178.898 177.584 0.131 0.000 1.077 113 A CA 1.179 53.311 52.037 0.158 0.000 0.781 113 A CB 0.304 19.343 19.000 0.066 0.000 1.020 113 A HN 0.383 nan 8.150 nan 0.000 0.494 114 K N 0.092 120.569 120.400 0.129 0.000 2.314 114 K HA 0.093 4.413 4.320 0.000 0.000 0.198 114 K C 0.570 177.239 176.600 0.115 0.000 1.045 114 K CA 0.882 57.261 56.287 0.153 0.000 0.988 114 K CB 0.210 32.884 32.500 0.289 0.000 0.783 114 K HN 0.633 nan 8.250 nan 0.000 0.484 115 K N 0.372 120.843 120.400 0.118 0.000 2.575 115 K HA 0.355 4.675 4.320 0.000 0.000 0.279 115 K C -1.896 174.728 176.600 0.040 0.000 0.969 115 K CA -0.637 55.703 56.287 0.087 0.000 0.868 115 K CB 2.419 35.012 32.500 0.155 0.000 1.457 115 K HN -0.242 nan 8.250 nan 0.000 0.426 116 V N 2.893 122.830 119.914 0.038 0.000 2.760 116 V HA 0.507 4.627 4.120 0.000 0.000 0.309 116 V C -1.026 175.077 176.094 0.015 0.000 1.077 116 V CA -0.942 61.359 62.300 0.002 0.000 0.910 116 V CB 1.799 33.652 31.823 0.051 0.000 1.008 116 V HN 0.695 nan 8.190 nan 0.000 0.424 117 L N 5.455 126.662 121.223 -0.027 0.000 2.343 117 L HA 0.651 4.991 4.340 0.000 0.000 0.278 117 L C -0.909 175.958 176.870 -0.006 0.000 0.996 117 L CA -0.432 54.398 54.840 -0.016 0.000 0.831 117 L CB 1.202 43.222 42.059 -0.065 0.000 1.232 117 L HN 0.601 nan 8.230 nan 0.000 0.413 118 I N 3.779 124.377 120.570 0.047 0.000 2.371 118 I HA 0.123 4.293 4.170 0.000 0.000 0.290 118 I C 1.066 177.239 176.117 0.093 0.000 1.028 118 I CA -0.258 61.086 61.300 0.075 0.000 1.345 118 I CB 1.581 39.640 38.000 0.098 0.000 1.407 118 I HN 0.617 nan 8.210 nan 0.000 0.501 119 T N 3.092 117.709 114.554 0.105 0.000 3.624 119 T HA 0.632 4.982 4.350 0.000 0.000 0.231 119 T C 0.045 174.874 174.700 0.214 0.000 0.865 119 T CA -0.342 61.885 62.100 0.211 0.000 0.926 119 T CB -0.437 68.555 68.868 0.206 0.000 1.189 119 T HN 0.766 nan 8.240 nan 0.000 0.640 120 A N 0.911 123.829 122.820 0.164 0.000 2.490 120 A HA 0.727 5.047 4.320 0.000 0.000 0.292 120 A C -2.993 174.640 177.584 0.080 0.000 1.047 120 A CA -1.498 50.590 52.037 0.084 0.000 0.632 120 A CB 0.169 19.192 19.000 0.038 0.000 1.323 120 A HN 0.244 nan 8.150 nan 0.000 0.448 121 P HA 0.254 nan 4.420 nan 0.000 0.321 121 P C -0.655 176.669 177.300 0.040 0.000 1.338 121 P CA 0.048 63.171 63.100 0.039 0.000 0.764 121 P CB 0.334 32.044 31.700 0.017 0.000 1.641 122 K N -0.665 119.755 120.400 0.033 0.000 2.565 122 K HA 0.515 4.835 4.320 0.000 0.000 0.249 122 K C -0.249 176.365 176.600 0.023 0.000 0.958 122 K CA -0.152 56.149 56.287 0.024 0.000 0.806 122 K CB 0.813 33.328 32.500 0.025 0.000 1.194 122 K HN 0.719 nan 8.250 nan 0.000 0.434 123 G N 3.146 111.954 108.800 0.013 0.000 2.508 123 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 123 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 123 G C -0.882 174.022 174.900 0.007 0.000 1.287 123 G CA -0.040 45.067 45.100 0.011 0.000 0.916 123 G HN 0.729 nan 8.290 nan 0.000 0.574 124 D N 0.982 121.387 120.400 0.008 0.000 2.688 124 D HA 0.474 5.114 4.640 0.000 0.000 0.228 124 D C 0.465 176.771 176.300 0.010 0.000 1.116 124 D CA -0.009 53.993 54.000 0.003 0.000 1.023 124 D CB -0.683 40.119 40.800 0.003 0.000 1.100 124 D HN 0.532 nan 8.370 nan 0.000 0.487 125 I N 2.386 122.961 120.570 0.009 0.000 2.406 125 I HA 0.316 4.486 4.170 0.000 0.000 0.290 125 I C -1.991 174.126 176.117 -0.001 0.000 0.999 125 I CA -2.493 58.821 61.300 0.024 0.000 1.124 125 I CB 1.988 40.013 38.000 0.041 0.000 1.289 125 I HN 0.051 nan 8.210 nan 0.000 0.441 126 P HA 0.057 nan 4.420 nan 0.000 0.263 126 P C -0.849 176.357 177.300 -0.158 0.000 1.195 126 P CA 0.261 63.317 63.100 -0.074 0.000 0.762 126 P CB 0.369 32.146 31.700 0.128 0.000 0.799 127 T N 3.701 118.022 114.554 -0.389 0.000 2.807 127 T HA 0.523 4.873 4.350 0.000 0.000 0.279 127 T C -0.768 173.614 174.700 -0.531 0.000 0.993 127 T CA -0.220 61.709 62.100 -0.285 0.000 0.970 127 T CB 0.423 69.209 68.868 -0.137 0.000 0.950 127 T HN 0.133 nan 8.240 nan 0.000 0.441 128 Y N 0.580 120.901 120.300 0.035 0.000 2.512 128 Y HA 0.662 5.212 4.550 0.000 0.000 0.348 128 Y C -0.411 175.497 175.900 0.013 0.000 0.990 128 Y CA -1.216 56.899 58.100 0.026 0.000 1.033 128 Y CB 1.854 40.327 38.460 0.021 0.000 1.259 128 Y HN 0.293 nan 8.280 nan 0.000 0.461 129 V N 3.123 123.135 119.914 0.164 0.000 2.482 129 V HA 0.267 4.387 4.120 0.000 0.000 0.295 129 V C -0.622 175.519 176.094 0.078 0.000 1.026 129 V CA -1.059 61.295 62.300 0.091 0.000 0.856 129 V CB 1.621 33.478 31.823 0.056 0.000 1.001 129 V HN 0.598 nan 8.190 nan 0.000 0.424 130 V N 5.083 125.023 119.914 0.043 0.000 2.493 130 V HA 0.404 4.524 4.120 0.000 0.000 0.292 130 V C 1.461 177.572 176.094 0.029 0.000 1.016 130 V CA 1.819 64.133 62.300 0.023 0.000 1.097 130 V CB 0.242 32.058 31.823 -0.012 0.000 0.947 130 V HN 1.307 nan 8.190 nan 0.000 0.479 131 G N 3.503 112.324 108.800 0.035 0.000 2.195 131 G HA2 -0.201 3.759 3.960 0.000 0.000 0.224 131 G HA3 -0.201 3.759 3.960 0.000 0.000 0.224 131 G C 0.308 175.233 174.900 0.042 0.000 0.990 131 G CA 0.199 45.321 45.100 0.037 0.000 0.639 131 G HN 0.644 nan 8.290 nan 0.000 0.514 132 V N 0.241 120.184 119.914 0.048 0.000 3.029 132 V HA 0.265 4.385 4.120 0.000 0.000 0.230 132 V C 1.355 177.485 176.094 0.060 0.000 1.254 132 V CA 1.817 64.144 62.300 0.045 0.000 1.276 132 V CB 0.432 32.274 31.823 0.031 0.000 1.080 132 V HN 0.736 nan 8.190 nan 0.000 0.495 133 N N -0.019 118.738 118.700 0.096 0.000 2.286 133 N HA -0.001 4.739 4.740 0.000 0.000 0.245 133 N C 1.200 176.853 175.510 0.238 0.000 1.363 133 N CA 0.284 53.416 53.050 0.136 0.000 0.822 133 N CB 0.279 38.834 38.487 0.114 0.000 1.345 133 N HN 0.362 nan 8.380 nan 0.000 0.494 134 E N 1.699 122.004 120.200 0.175 0.000 2.265 134 E HA -0.221 4.129 4.350 0.000 0.000 0.196 134 E C 0.668 177.317 176.600 0.082 0.000 0.996 134 E CA 1.110 57.583 56.400 0.120 0.000 0.832 134 E CB -0.214 29.498 29.700 0.020 0.000 0.756 134 E HN 0.617 nan 8.360 nan 0.000 0.491 135 E N 0.488 120.748 120.200 0.099 0.000 2.472 135 E HA -0.038 4.312 4.350 0.000 0.000 0.200 135 E C 1.710 178.370 176.600 0.101 0.000 1.046 135 E CA 0.645 57.093 56.400 0.080 0.000 0.871 135 E CB -0.102 29.635 29.700 0.061 0.000 0.806 135 E HN 0.502 nan 8.360 nan 0.000 0.533 136 G N 0.404 109.314 108.800 0.183 0.000 2.880 136 G HA2 -0.137 3.823 3.960 0.000 0.000 0.209 136 G HA3 -0.137 3.823 3.960 0.000 0.000 0.209 136 G C 0.197 175.239 174.900 0.237 0.000 1.157 136 G CA -0.372 44.864 45.100 0.227 0.000 0.779 136 G HN 0.186 nan 8.290 nan 0.000 0.539 137 Y N 2.946 123.191 120.300 -0.093 0.000 2.411 137 Y HA 0.432 4.982 4.550 0.000 0.000 0.333 137 Y C 0.462 176.293 175.900 -0.116 0.000 1.186 137 Y CA -0.247 57.648 58.100 -0.342 0.000 1.381 137 Y CB 0.909 38.920 38.460 -0.747 0.000 1.273 137 Y HN 0.045 nan 8.280 nan 0.000 0.546 138 T N 1.316 115.256 114.554 -1.023 0.000 2.896 138 T HA 0.165 4.515 4.350 0.000 0.000 0.297 138 T C 0.244 174.342 174.700 -1.003 0.000 1.108 138 T CA -0.656 60.977 62.100 -0.778 0.000 1.004 138 T CB 1.131 69.807 68.868 -0.319 0.000 1.159 138 T HN 0.809 nan 8.240 nan 0.000 0.499 139 H N 1.629 120.316 119.070 -0.637 0.000 2.518 139 H HA 0.158 4.714 4.556 0.000 0.000 0.292 139 H C 2.062 177.182 175.328 -0.347 0.000 1.068 139 H CA 1.901 57.682 56.048 -0.446 0.000 1.275 139 H CB -0.413 29.144 29.762 -0.342 0.000 1.375 139 H HN 0.783 nan 8.280 nan 0.000 0.563 140 A N -0.184 122.427 122.820 -0.348 0.000 2.066 140 A HA -0.059 4.261 4.320 0.000 0.000 0.218 140 A C 0.699 178.145 177.584 -0.231 0.000 1.157 140 A CA 0.658 52.526 52.037 -0.281 0.000 0.670 140 A CB -0.020 18.878 19.000 -0.169 0.000 0.804 140 A HN 0.367 nan 8.150 nan 0.000 0.453 141 D N 0.794 121.072 120.400 -0.203 0.000 2.382 141 D HA 0.145 4.785 4.640 0.000 0.000 0.259 141 D C 1.353 177.634 176.300 -0.032 0.000 1.224 141 D CA 1.014 54.987 54.000 -0.045 0.000 0.894 141 D CB 1.228 42.094 40.800 0.109 0.000 1.127 141 D HN 0.438 nan 8.370 nan 0.000 0.487 142 T N -0.132 114.407 114.554 -0.026 0.000 3.054 142 T HA 0.135 4.485 4.350 0.000 0.000 0.259 142 T C 1.057 175.783 174.700 0.043 0.000 1.092 142 T CA 0.281 62.370 62.100 -0.019 0.000 1.121 142 T CB 0.395 69.249 68.868 -0.024 0.000 0.912 142 T HN 0.308 nan 8.240 nan 0.000 0.489 143 I N 2.095 122.707 120.570 0.071 0.000 2.534 143 I HA 0.567 4.737 4.170 0.000 0.000 0.288 143 I C -0.827 175.365 176.117 0.126 0.000 1.077 143 I CA -1.506 59.849 61.300 0.091 0.000 1.051 143 I CB 2.348 40.398 38.000 0.082 0.000 1.234 143 I HN 0.262 nan 8.210 nan 0.000 0.425 144 I N 1.716 122.367 120.570 0.135 0.000 3.074 144 I HA 0.776 4.946 4.170 0.000 0.000 0.310 144 I C -0.821 175.378 176.117 0.136 0.000 1.153 144 I CA -0.596 60.813 61.300 0.182 0.000 0.993 144 I CB 2.397 40.552 38.000 0.258 0.000 1.237 144 I HN 0.502 nan 8.210 nan 0.000 0.443 145 S N 1.617 117.407 115.700 0.149 0.000 2.513 145 S HA 0.414 4.884 4.470 0.000 0.000 0.299 145 S C -0.235 174.446 174.600 0.134 0.000 1.087 145 S CA -0.589 57.680 58.200 0.115 0.000 1.012 145 S CB 1.496 64.743 63.200 0.078 0.000 1.044 145 S HN 0.810 nan 8.310 nan 0.000 0.485 146 N N 2.802 121.581 118.700 0.132 0.000 2.235 146 N HA 0.465 5.205 4.740 0.000 0.000 0.209 146 N C 0.388 176.018 175.510 0.199 0.000 1.122 146 N CA 0.756 53.883 53.050 0.129 0.000 0.845 146 N CB 0.145 38.655 38.487 0.038 0.000 1.004 146 N HN 1.080 nan 8.380 nan 0.000 0.499 147 A N -0.754 122.169 122.820 0.172 0.000 6.365 147 A HA -0.129 4.191 4.320 0.000 0.000 0.240 147 A C 0.285 177.986 177.584 0.194 0.000 2.238 147 A CA 0.436 52.561 52.037 0.147 0.000 0.699 147 A CB -2.045 17.022 19.000 0.113 0.000 0.959 147 A HN 0.785 nan 8.150 nan 0.000 0.362 148 S N -1.373 114.383 115.700 0.093 0.000 2.722 148 S HA 0.514 4.984 4.470 0.000 0.000 0.292 148 S C 1.538 176.140 174.600 0.004 0.000 1.135 148 S CA 0.241 58.422 58.200 -0.033 0.000 1.003 148 S CB 0.899 64.079 63.200 -0.032 0.000 1.067 148 S HN 2.390 nan 8.310 nan 0.000 0.546 149 C N 0.003 119.229 119.300 -0.124 0.000 2.429 149 C HA -0.016 4.444 4.460 0.000 0.000 0.277 149 C C 2.544 177.612 174.990 0.130 0.000 1.262 149 C CA 1.206 60.295 59.018 0.118 0.000 1.733 149 C CB -2.324 25.545 27.740 0.214 0.000 2.010 149 C HN 0.905 nan 8.230 nan 0.000 0.483 150 T N 1.359 115.986 114.554 0.122 0.000 2.746 150 T HA -0.129 4.221 4.350 0.000 0.000 0.267 150 T C 1.865 176.493 174.700 -0.119 0.000 1.039 150 T CA 2.381 64.460 62.100 -0.035 0.000 1.142 150 T CB -0.678 68.249 68.868 0.098 0.000 0.866 150 T HN 0.703 nan 8.240 nan 0.000 0.444 151 T N 1.982 116.515 114.554 -0.035 0.000 2.821 151 T HA -0.062 4.288 4.350 0.000 0.000 0.267 151 T C 1.920 176.598 174.700 -0.037 0.000 1.046 151 T CA 1.072 63.149 62.100 -0.038 0.000 1.139 151 T CB -0.401 68.466 68.868 -0.001 0.000 0.871 151 T HN 0.348 nan 8.240 nan 0.000 0.454 152 N N -0.038 118.669 118.700 0.013 0.000 2.381 152 N HA -0.025 4.715 4.740 0.000 0.000 0.182 152 N C 1.857 177.349 175.510 -0.030 0.000 1.025 152 N CA 0.465 53.536 53.050 0.035 0.000 0.888 152 N CB -0.237 38.337 38.487 0.145 0.000 0.965 152 N HN 0.408 nan 8.380 nan 0.000 0.438 153 C N -0.642 118.560 119.300 -0.163 0.000 2.519 153 C HA 0.245 4.705 4.460 0.000 0.000 0.281 153 C C 2.264 177.246 174.990 -0.014 0.000 1.331 153 C CA -0.034 58.854 59.018 -0.217 0.000 1.725 153 C CB -1.035 26.228 27.740 -0.794 0.000 2.079 153 C HN 0.401 nan 8.230 nan 0.000 0.496 154 L N 1.235 122.388 121.223 -0.116 0.000 1.993 154 L HA 0.033 4.373 4.340 0.000 0.000 0.206 154 L C 3.080 179.698 176.870 -0.420 0.000 1.074 154 L CA 1.583 56.262 54.840 -0.269 0.000 0.746 154 L CB -0.898 41.022 42.059 -0.232 0.000 0.896 154 L HN 0.411 nan 8.230 nan 0.000 0.435 155 A N 0.512 123.201 122.820 -0.218 0.000 1.894 155 A HA -0.261 4.059 4.320 0.000 0.000 0.220 155 A C -0.088 177.414 177.584 -0.136 0.000 1.237 155 A CA 2.672 54.613 52.037 -0.160 0.000 0.660 155 A CB -2.214 16.743 19.000 -0.071 0.000 0.835 155 A HN 0.301 nan 8.150 nan 0.000 0.461 156 P HA -0.208 nan 4.420 nan 0.000 0.214 156 P C 1.503 178.860 177.300 0.095 0.000 1.169 156 P CA 1.937 65.061 63.100 0.040 0.000 0.908 156 P CB -0.310 31.445 31.700 0.091 0.000 0.791 157 F N -2.247 117.707 119.950 0.007 0.000 2.456 157 F HA 0.049 4.576 4.527 0.000 0.000 0.298 157 F C 1.638 177.550 175.800 0.188 0.000 1.104 157 F CA 0.405 58.459 58.000 0.089 0.000 1.435 157 F CB -1.739 37.161 39.000 -0.168 0.000 1.078 157 F HN -0.291 nan 8.300 nan 0.000 0.546 158 V N 1.370 120.994 119.914 -0.484 0.000 2.515 158 V HA -0.255 3.865 4.120 0.000 0.000 0.250 158 V C 2.690 178.749 176.094 -0.058 0.000 1.058 158 V CA 2.149 64.260 62.300 -0.314 0.000 1.064 158 V CB -0.735 30.850 31.823 -0.396 0.000 0.675 158 V HN 0.475 nan 8.190 nan 0.000 0.461 159 K N 0.057 120.440 120.400 -0.028 0.000 2.097 159 K HA -0.131 4.189 4.320 0.000 0.000 0.205 159 K C 2.017 178.656 176.600 0.065 0.000 1.050 159 K CA 1.467 57.764 56.287 0.017 0.000 0.938 159 K CB -0.078 32.433 32.500 0.019 0.000 0.718 159 K HN 0.339 nan 8.250 nan 0.000 0.442 160 V N 1.754 121.754 119.914 0.144 0.000 2.427 160 V HA -0.223 3.897 4.120 0.000 0.000 0.248 160 V C 2.294 178.458 176.094 0.117 0.000 1.051 160 V CA 1.412 63.804 62.300 0.154 0.000 1.048 160 V CB -0.323 31.685 31.823 0.309 0.000 0.666 160 V HN 0.311 nan 8.190 nan 0.000 0.456 161 L N 0.013 121.361 121.223 0.208 0.000 2.056 161 L HA -0.175 4.165 4.340 0.000 0.000 0.207 161 L C 2.390 179.366 176.870 0.177 0.000 1.078 161 L CA 2.021 57.011 54.840 0.251 0.000 0.749 161 L CB -0.592 41.624 42.059 0.261 0.000 0.901 161 L HN 0.381 nan 8.230 nan 0.000 0.433 162 D N -0.493 119.961 120.400 0.091 0.000 2.178 162 D HA -0.245 4.395 4.640 0.000 0.000 0.202 162 D C 2.206 178.511 176.300 0.008 0.000 0.974 162 D CA 1.083 55.112 54.000 0.049 0.000 0.841 162 D CB 0.148 40.960 40.800 0.021 0.000 0.953 162 D HN 0.213 nan 8.370 nan 0.000 0.478 163 Q N -0.610 119.179 119.800 -0.019 0.000 2.331 163 Q HA -0.009 4.331 4.340 0.000 0.000 0.203 163 Q C 1.220 177.131 176.000 -0.149 0.000 0.944 163 Q CA 0.735 56.501 55.803 -0.062 0.000 0.892 163 Q CB 0.251 28.960 28.738 -0.047 0.000 0.983 163 Q HN 0.160 nan 8.270 nan 0.000 0.482 164 K N -1.518 118.726 120.400 -0.260 0.000 2.358 164 K HA 0.129 4.449 4.320 0.000 0.000 0.200 164 K C 0.032 176.057 176.600 -0.959 0.000 1.030 164 K CA -0.001 55.919 56.287 -0.611 0.000 1.097 164 K CB 0.809 32.823 32.500 -0.811 0.000 0.862 164 K HN 0.084 nan 8.250 nan 0.000 0.534 165 F N -0.250 119.671 119.950 -0.048 0.000 2.897 165 F HA 0.227 4.754 4.527 0.000 0.000 0.364 165 F C 0.468 176.254 175.800 -0.023 0.000 0.940 165 F CA -0.113 57.863 58.000 -0.041 0.000 1.106 165 F CB 1.080 40.047 39.000 -0.056 0.000 1.034 165 F HN -0.043 nan 8.300 nan 0.000 0.583 166 G N 2.843 111.717 108.800 0.125 0.000 3.316 166 G HA2 -0.220 3.740 3.960 0.000 0.000 0.445 166 G HA3 -0.220 3.740 3.960 0.000 0.000 0.445 166 G C -0.531 174.416 174.900 0.079 0.000 1.002 166 G CA -0.641 44.503 45.100 0.074 0.000 0.818 166 G HN 0.228 nan 8.290 nan 0.000 0.404 167 I N 2.977 123.583 120.570 0.059 0.000 2.416 167 I HA 0.240 4.410 4.170 0.000 0.000 0.288 167 I C 1.696 177.829 176.117 0.026 0.000 1.051 167 I CA -0.606 60.720 61.300 0.043 0.000 1.375 167 I CB 0.976 38.994 38.000 0.031 0.000 1.407 167 I HN 0.468 nan 8.210 nan 0.000 0.516 168 I N 5.627 126.210 120.570 0.022 0.000 2.628 168 I HA 0.027 4.197 4.170 0.000 0.000 0.255 168 I C 0.483 176.605 176.117 0.008 0.000 1.119 168 I CA 0.637 61.946 61.300 0.015 0.000 1.448 168 I CB 0.050 38.059 38.000 0.015 0.000 1.133 168 I HN 0.611 nan 8.210 nan 0.000 0.438 169 K N 0.210 120.614 120.400 0.008 0.000 2.703 169 K HA 0.624 4.944 4.320 0.000 0.000 0.285 169 K C -0.987 175.615 176.600 0.004 0.000 1.014 169 K CA -0.907 55.382 56.287 0.003 0.000 0.858 169 K CB 1.429 33.930 32.500 0.002 0.000 1.467 169 K HN 0.008 nan 8.250 nan 0.000 0.383 170 G N -0.140 108.660 108.800 0.000 0.000 2.550 170 G HA2 0.621 4.581 3.960 0.000 0.000 0.293 170 G HA3 0.621 4.581 3.960 0.000 0.000 0.293 170 G C -1.741 173.159 174.900 -0.001 0.000 1.402 170 G CA -0.303 44.798 45.100 0.002 0.000 0.784 170 G HN 0.639 nan 8.290 nan 0.000 0.482 171 T N -1.125 113.430 114.554 0.003 0.000 2.894 171 T HA 0.663 5.013 4.350 0.000 0.000 0.309 171 T C -1.040 173.665 174.700 0.007 0.000 1.208 171 T CA -0.367 61.734 62.100 0.002 0.000 1.016 171 T CB 1.490 70.359 68.868 0.002 0.000 1.192 171 T HN 1.368 nan 8.240 nan 0.000 0.491 172 M N 1.097 120.700 119.600 0.006 0.000 2.575 172 M HA 0.830 5.310 4.480 0.000 0.000 0.284 172 M C -1.159 175.148 176.300 0.013 0.000 1.253 172 M CA -0.420 54.888 55.300 0.013 0.000 0.861 172 M CB 1.631 34.241 32.600 0.016 0.000 1.733 172 M HN 0.347 nan 8.290 nan 0.000 0.462 173 T N 0.589 115.152 114.554 0.015 0.000 2.916 173 T HA 0.695 5.045 4.350 0.000 0.000 0.298 173 T C -1.304 173.412 174.700 0.027 0.000 1.031 173 T CA -0.604 61.506 62.100 0.017 0.000 0.993 173 T CB 1.831 70.702 68.868 0.005 0.000 1.045 173 T HN 0.871 nan 8.240 nan 0.000 0.454 174 T N 1.924 116.510 114.554 0.053 0.000 2.792 174 T HA 0.491 4.841 4.350 0.000 0.000 0.280 174 T C -0.442 174.308 174.700 0.084 0.000 0.990 174 T CA -0.409 61.746 62.100 0.092 0.000 0.960 174 T CB 0.678 69.659 68.868 0.188 0.000 0.939 174 T HN 0.499 nan 8.240 nan 0.000 0.439 175 T N 5.856 120.433 114.554 0.038 0.000 2.891 175 T HA 0.251 4.601 4.350 0.000 0.000 0.315 175 T C -0.378 174.338 174.700 0.028 0.000 1.054 175 T CA -0.391 61.723 62.100 0.023 0.000 0.958 175 T CB -0.348 68.501 68.868 -0.032 0.000 1.008 175 T HN 0.530 nan 8.240 nan 0.000 0.521 176 H N 1.821 120.877 119.070 -0.023 0.000 2.463 176 H HA 0.432 4.988 4.556 0.000 0.000 0.332 176 H C 0.156 175.451 175.328 -0.055 0.000 1.127 176 H CA -0.374 55.642 56.048 -0.053 0.000 1.238 176 H CB 1.418 31.175 29.762 -0.009 0.000 1.478 176 H HN 0.437 nan 8.280 nan 0.000 0.499 177 S N 2.871 118.551 115.700 -0.033 0.000 2.589 177 S HA 0.061 4.531 4.470 0.000 0.000 0.265 177 S C -0.461 174.222 174.600 0.139 0.000 1.342 177 S CA -0.467 57.699 58.200 -0.056 0.000 1.005 177 S CB 0.098 63.149 63.200 -0.249 0.000 0.909 177 S HN 0.493 nan 8.310 nan 0.000 0.555 178 Y N 0.138 120.501 120.300 0.106 0.000 2.357 178 Y HA 0.573 5.123 4.550 0.000 0.000 0.340 178 Y C 0.697 176.644 175.900 0.079 0.000 1.260 178 Y CA -0.880 57.267 58.100 0.077 0.000 1.425 178 Y CB -0.357 38.127 38.460 0.041 0.000 1.326 178 Y HN 0.631 nan 8.280 nan 0.000 0.580 179 T N -2.420 112.313 114.554 0.298 0.000 2.831 179 T HA 0.521 4.871 4.350 0.000 0.000 0.287 179 T C 1.003 175.806 174.700 0.172 0.000 1.070 179 T CA -0.565 61.654 62.100 0.198 0.000 1.010 179 T CB 1.175 70.101 68.868 0.096 0.000 1.264 179 T HN 0.897 nan 8.240 nan 0.000 0.532 180 G N -0.500 108.372 108.800 0.119 0.000 2.559 180 G HA2 -0.075 3.885 3.960 0.000 0.000 0.216 180 G HA3 -0.075 3.885 3.960 0.000 0.000 0.216 180 G C 0.920 175.861 174.900 0.070 0.000 1.126 180 G CA 0.845 45.997 45.100 0.087 0.000 0.778 180 G HN 0.869 nan 8.290 nan 0.000 0.543 181 D N -0.566 119.878 120.400 0.074 0.000 2.317 181 D HA 0.022 4.662 4.640 0.000 0.000 0.211 181 D C 1.601 177.988 176.300 0.145 0.000 0.966 181 D CA 0.306 54.361 54.000 0.092 0.000 0.876 181 D CB 0.140 40.993 40.800 0.089 0.000 0.927 181 D HN 0.365 nan 8.370 nan 0.000 0.519 182 Q N -0.139 119.717 119.800 0.093 0.000 2.237 182 Q HA 0.358 4.698 4.340 0.000 0.000 0.219 182 Q C -0.160 175.865 176.000 0.041 0.000 0.999 182 Q CA -0.626 55.210 55.803 0.055 0.000 0.959 182 Q CB 0.914 29.660 28.738 0.013 0.000 1.173 182 Q HN -0.012 nan 8.270 nan 0.000 0.527 183 R N 1.040 121.545 120.500 0.008 0.000 2.474 183 R HA 0.167 4.507 4.340 0.000 0.000 0.295 183 R C 0.648 176.912 176.300 -0.060 0.000 0.980 183 R CA -0.451 55.646 56.100 -0.004 0.000 0.934 183 R CB 0.915 31.224 30.300 0.015 0.000 1.101 183 R HN 0.556 nan 8.270 nan 0.000 0.469 184 L N 2.160 123.348 121.223 -0.060 0.000 2.056 184 L HA 0.098 4.438 4.340 0.000 0.000 0.207 184 L C 0.219 177.047 176.870 -0.071 0.000 1.078 184 L CA 1.923 56.710 54.840 -0.088 0.000 0.749 184 L CB 0.085 42.106 42.059 -0.062 0.000 0.901 184 L HN 0.430 nan 8.230 nan 0.000 0.433 185 L N -0.443 120.754 121.223 -0.042 0.000 2.388 185 L HA 0.319 4.659 4.340 0.000 0.000 0.264 185 L C -0.792 176.065 176.870 -0.021 0.000 0.998 185 L CA -1.259 53.562 54.840 -0.032 0.000 0.817 185 L CB 1.624 43.669 42.059 -0.023 0.000 1.338 185 L HN -0.183 nan 8.230 nan 0.000 0.414 186 D N 2.606 122.995 120.400 -0.020 0.000 2.819 186 D HA 0.258 4.898 4.640 0.000 0.000 0.236 186 D C -0.143 176.156 176.300 -0.002 0.000 1.181 186 D CA 0.985 54.978 54.000 -0.012 0.000 0.855 186 D CB 0.413 41.206 40.800 -0.012 0.000 1.146 186 D HN 0.640 nan 8.370 nan 0.000 0.540 187 A N 1.612 124.437 122.820 0.009 0.000 2.599 187 A HA 0.801 5.121 4.320 0.000 0.000 0.290 187 A C -0.154 177.457 177.584 0.044 0.000 1.101 187 A CA -0.328 51.721 52.037 0.020 0.000 0.674 187 A CB 0.856 19.867 19.000 0.017 0.000 1.277 187 A HN 0.567 nan 8.150 nan 0.000 0.419 191 R N 0.362 121.009 120.500 0.245 0.000 2.081 191 R HA -0.090 4.250 4.340 0.000 0.000 0.235 191 R C 0.180 176.613 176.300 0.223 0.000 1.131 191 R CA 1.382 57.591 56.100 0.182 0.000 0.960 191 R CB 0.009 30.358 30.300 0.081 0.000 0.856 191 R HN 0.342 nan 8.270 nan 0.000 0.436 192 D N 0.952 121.571 120.400 0.365 0.000 2.393 192 D HA 0.021 4.661 4.640 0.000 0.000 0.232 192 D C 0.989 177.234 176.300 -0.091 0.000 1.192 192 D CA -0.009 54.001 54.000 0.018 0.000 0.882 192 D CB 0.777 41.499 40.800 -0.129 0.000 1.038 192 D HN 0.053 nan 8.370 nan 0.000 0.499 193 L N 3.318 124.525 121.223 -0.028 0.000 2.450 193 L HA -0.152 4.188 4.340 0.000 0.000 0.225 193 L C 2.319 179.147 176.870 -0.070 0.000 1.145 193 L CA 0.817 55.638 54.840 -0.033 0.000 0.801 193 L CB -0.130 41.922 42.059 -0.012 0.000 0.924 193 L HN 0.301 nan 8.230 nan 0.000 0.447 194 R N -0.446 119.993 120.500 -0.103 0.000 2.128 194 R HA 0.051 4.391 4.340 0.000 0.000 0.211 194 R C 2.066 178.274 176.300 -0.154 0.000 1.067 194 R CA 0.252 56.292 56.100 -0.100 0.000 1.010 194 R CB -0.053 30.201 30.300 -0.077 0.000 0.922 194 R HN 0.305 nan 8.270 nan 0.000 0.457 195 R N 0.687 121.014 120.500 -0.288 0.000 2.316 195 R HA 0.083 4.423 4.340 0.000 0.000 0.202 195 R C 1.692 177.787 176.300 -0.342 0.000 1.029 195 R CA 0.655 56.514 56.100 -0.401 0.000 1.018 195 R CB 0.082 29.921 30.300 -0.768 0.000 0.888 195 R HN 0.131 nan 8.270 nan 0.000 0.471 196 A N 0.998 123.682 122.820 -0.227 0.000 2.169 196 A HA 0.022 4.342 4.320 0.000 0.000 0.212 196 A C 0.571 178.131 177.584 -0.040 0.000 1.153 196 A CA 0.337 52.338 52.037 -0.060 0.000 0.756 196 A CB 0.144 19.142 19.000 -0.003 0.000 0.813 196 A HN -0.001 nan 8.150 nan 0.000 0.471 197 R N 0.011 120.475 120.500 -0.061 0.000 2.404 197 R HA 0.511 4.851 4.340 0.000 0.000 0.291 197 R C 0.185 176.456 176.300 -0.048 0.000 1.025 197 R CA 0.045 56.119 56.100 -0.044 0.000 0.991 197 R CB 0.201 30.477 30.300 -0.040 0.000 1.053 197 R HN 0.200 nan 8.270 nan 0.000 0.479 198 A N 1.968 124.762 122.820 -0.044 0.000 2.558 198 A HA 0.087 4.407 4.320 0.000 0.000 0.262 198 A C 1.401 178.941 177.584 -0.073 0.000 1.049 198 A CA 0.863 52.865 52.037 -0.058 0.000 0.804 198 A CB -0.189 18.783 19.000 -0.046 0.000 0.957 198 A HN 0.874 nan 8.150 nan 0.000 0.520 199 A N 2.283 125.031 122.820 -0.120 0.000 1.930 199 A HA -0.078 4.242 4.320 0.000 0.000 0.217 199 A C 1.903 179.392 177.584 -0.157 0.000 1.175 199 A CA 1.806 53.750 52.037 -0.155 0.000 0.627 199 A CB -0.636 18.201 19.000 -0.272 0.000 0.815 199 A HN 0.947 nan 8.150 nan 0.000 0.443 200 C N -0.626 118.557 119.300 -0.195 0.000 2.576 200 C HA 0.301 4.761 4.460 0.000 0.000 0.267 200 C C 1.803 176.786 174.990 -0.011 0.000 1.364 200 C CA 0.244 59.208 59.018 -0.089 0.000 1.723 200 C CB -1.515 26.153 27.740 -0.120 0.000 1.778 200 C HN 0.576 nan 8.230 nan 0.000 0.572 201 L N -0.408 120.801 121.223 -0.023 0.000 2.817 201 L HA 0.274 4.614 4.340 0.000 0.000 0.248 201 L C 0.327 177.199 176.870 0.004 0.000 1.133 201 L CA 0.434 55.271 54.840 -0.005 0.000 0.935 201 L CB -0.271 41.778 42.059 -0.016 0.000 1.266 201 L HN 0.297 nan 8.230 nan 0.000 0.535 202 N N 0.070 118.774 118.700 0.007 0.000 2.509 202 N HA 0.530 5.270 4.740 0.000 0.000 0.280 202 N C -1.052 174.473 175.510 0.025 0.000 1.306 202 N CA -0.539 52.518 53.050 0.010 0.000 0.782 202 N CB 2.908 41.393 38.487 -0.004 0.000 1.493 202 N HN -0.133 nan 8.380 nan 0.000 0.498 203 I N 1.616 122.198 120.570 0.019 0.000 2.328 203 I HA 0.257 4.427 4.170 0.000 0.000 0.287 203 I C -0.571 175.553 176.117 0.013 0.000 1.012 203 I CA -0.661 60.653 61.300 0.024 0.000 1.195 203 I CB 1.310 39.322 38.000 0.019 0.000 1.350 203 I HN -0.005 nan 8.210 nan 0.000 0.464 204 V N 8.814 128.737 119.914 0.015 0.000 2.334 204 V HA 0.341 4.461 4.120 0.000 0.000 0.281 204 V C -2.335 173.756 176.094 -0.006 0.000 1.016 204 V CA -1.806 60.492 62.300 -0.004 0.000 0.832 204 V CB 1.425 33.239 31.823 -0.015 0.000 0.999 204 V HN 0.535 nan 8.190 nan 0.000 0.439 205 P HA 0.468 nan 4.420 nan 0.000 0.280 205 P C -0.377 176.908 177.300 -0.025 0.000 1.244 205 P CA 0.052 63.144 63.100 -0.012 0.000 0.784 205 P CB 1.151 32.845 31.700 -0.010 0.000 0.913 206 T N 0.517 115.057 114.554 -0.023 0.000 2.840 206 T HA 0.469 4.819 4.350 0.000 0.000 0.317 206 T C -0.563 174.123 174.700 -0.022 0.000 1.401 206 T CA -0.518 61.563 62.100 -0.032 0.000 1.028 206 T CB 0.569 69.407 68.868 -0.049 0.000 1.317 206 T HN 0.338 nan 8.240 nan 0.000 0.495 207 S N 1.686 117.373 115.700 -0.021 0.000 2.600 207 S HA 0.614 5.084 4.470 0.000 0.000 0.265 207 S C 0.147 174.737 174.600 -0.017 0.000 1.325 207 S CA -0.297 57.895 58.200 -0.014 0.000 1.002 207 S CB 1.188 64.382 63.200 -0.010 0.000 0.921 207 S HN 0.928 nan 8.310 nan 0.000 0.554 208 T N -0.684 113.863 114.554 -0.011 0.000 2.916 208 T HA 0.619 4.969 4.350 0.000 0.000 0.305 208 T C 0.537 175.231 174.700 -0.010 0.000 1.119 208 T CA -0.153 61.940 62.100 -0.011 0.000 1.008 208 T CB 1.200 70.067 68.868 -0.002 0.000 1.129 208 T HN 0.911 nan 8.240 nan 0.000 0.480 209 G N 0.921 109.715 108.800 -0.011 0.000 3.192 209 G HA2 0.439 4.399 3.960 0.000 0.000 0.239 209 G HA3 0.439 4.399 3.960 0.000 0.000 0.239 209 G C 1.393 176.285 174.900 -0.014 0.000 1.084 209 G CA 0.542 45.635 45.100 -0.011 0.000 0.784 209 G HN 0.963 nan 8.290 nan 0.000 0.540 210 A N 0.933 123.745 122.820 -0.012 0.000 2.070 210 A HA 0.290 4.610 4.320 0.000 0.000 0.220 210 A C 2.625 180.191 177.584 -0.030 0.000 1.159 210 A CA 1.941 53.967 52.037 -0.019 0.000 0.656 210 A CB -0.352 18.638 19.000 -0.016 0.000 0.800 210 A HN 0.618 nan 8.150 nan 0.000 0.453 211 A N 1.378 124.183 122.820 -0.024 0.000 1.834 211 A HA -0.204 4.116 4.320 0.000 0.000 0.216 211 A C 2.048 179.613 177.584 -0.030 0.000 1.203 211 A CA 1.974 53.995 52.037 -0.027 0.000 0.621 211 A CB -0.554 18.434 19.000 -0.019 0.000 0.841 211 A HN 0.669 nan 8.150 nan 0.000 0.446 212 K N -0.479 119.907 120.400 -0.024 0.000 2.459 212 K HA 0.395 4.715 4.320 0.000 0.000 0.193 212 K C 1.657 178.240 176.600 -0.028 0.000 1.030 212 K CA 0.901 57.173 56.287 -0.025 0.000 1.026 212 K CB -0.151 32.337 32.500 -0.020 0.000 0.809 212 K HN 0.284 nan 8.250 nan 0.000 0.504 213 A N 1.469 124.272 122.820 -0.028 0.000 1.968 213 A HA -0.002 4.318 4.320 0.000 0.000 0.217 213 A C 2.232 179.794 177.584 -0.037 0.000 1.169 213 A CA 0.825 52.844 52.037 -0.029 0.000 0.638 213 A CB -0.443 18.544 19.000 -0.021 0.000 0.812 213 A HN 0.130 nan 8.150 nan 0.000 0.446 214 V N -0.051 119.836 119.914 -0.045 0.000 2.490 214 V HA -0.233 3.887 4.120 0.000 0.000 0.250 214 V C 2.961 179.026 176.094 -0.049 0.000 1.061 214 V CA 1.715 63.981 62.300 -0.057 0.000 1.064 214 V CB -1.058 30.717 31.823 -0.079 0.000 0.670 214 V HN 0.591 nan 8.190 nan 0.000 0.461 215 A N -0.318 122.477 122.820 -0.042 0.000 2.015 215 A HA -0.100 4.220 4.320 0.000 0.000 0.219 215 A C 2.190 179.751 177.584 -0.037 0.000 1.163 215 A CA 1.409 53.424 52.037 -0.036 0.000 0.646 215 A CB -0.401 18.581 19.000 -0.030 0.000 0.806 215 A HN 0.522 nan 8.150 nan 0.000 0.448 216 L N -0.235 120.962 121.223 -0.043 0.000 2.027 216 L HA -0.139 4.201 4.340 0.000 0.000 0.206 216 L C 2.556 179.390 176.870 -0.060 0.000 1.074 216 L CA 1.591 56.398 54.840 -0.055 0.000 0.745 216 L CB -0.507 41.513 42.059 -0.066 0.000 0.898 216 L HN 0.438 nan 8.230 nan 0.000 0.433 217 V N -3.410 116.473 119.914 -0.051 0.000 3.235 217 V HA 0.079 4.199 4.120 0.000 0.000 0.259 217 V C 0.926 177.008 176.094 -0.021 0.000 1.133 217 V CA 0.414 62.692 62.300 -0.036 0.000 1.128 217 V CB -0.164 31.646 31.823 -0.022 0.000 0.757 217 V HN 0.218 nan 8.190 nan 0.000 0.469 218 L N 0.828 122.034 121.223 -0.028 0.000 2.462 218 L HA 0.430 4.770 4.340 0.000 0.000 0.255 218 L C -1.911 174.946 176.870 -0.023 0.000 1.076 218 L CA -1.471 53.355 54.840 -0.023 0.000 0.920 218 L CB 1.965 44.006 42.059 -0.031 0.000 1.214 218 L HN -0.002 nan 8.230 nan 0.000 0.472 219 P HA -0.176 nan 4.420 nan 0.000 0.216 219 P C 1.238 178.529 177.300 -0.015 0.000 1.154 219 P CA 1.190 64.280 63.100 -0.016 0.000 0.865 219 P CB 0.235 31.928 31.700 -0.012 0.000 0.789 220 N N -0.895 117.798 118.700 -0.012 0.000 2.192 220 N HA -0.126 4.614 4.740 0.000 0.000 0.188 220 N C 0.939 176.441 175.510 -0.012 0.000 1.013 220 N CA 1.078 54.122 53.050 -0.010 0.000 0.863 220 N CB -0.533 37.950 38.487 -0.008 0.000 0.990 220 N HN 0.125 nan 8.380 nan 0.000 0.430 221 L N 1.017 122.230 121.223 -0.018 0.000 2.645 221 L HA 0.140 4.480 4.340 0.000 0.000 0.234 221 L C 0.836 177.694 176.870 -0.021 0.000 1.165 221 L CA 0.166 54.994 54.840 -0.021 0.000 0.944 221 L CB -0.769 41.271 42.059 -0.032 0.000 1.149 221 L HN -0.063 nan 8.230 nan 0.000 0.446 222 K N 0.888 121.278 120.400 -0.018 0.000 2.484 222 K HA 0.211 4.531 4.320 0.000 0.000 0.280 222 K C 1.236 177.827 176.600 -0.014 0.000 1.013 222 K CA 0.826 57.103 56.287 -0.017 0.000 1.029 222 K CB 0.127 32.618 32.500 -0.015 0.000 0.902 222 K HN 0.333 nan 8.250 nan 0.000 0.481 223 G N 3.709 112.501 108.800 -0.014 0.000 2.258 223 G HA2 -0.304 3.656 3.960 0.000 0.000 0.274 223 G HA3 -0.304 3.656 3.960 0.000 0.000 0.274 223 G C 0.346 175.239 174.900 -0.011 0.000 1.021 223 G CA 0.932 46.025 45.100 -0.012 0.000 0.798 223 G HN 0.793 nan 8.290 nan 0.000 0.507 224 K N -1.612 118.780 120.400 -0.013 0.000 2.373 224 K HA 0.415 4.735 4.320 0.000 0.000 0.200 224 K C 0.176 176.768 176.600 -0.013 0.000 1.054 224 K CA 0.103 56.383 56.287 -0.011 0.000 1.065 224 K CB 0.690 33.184 32.500 -0.010 0.000 0.886 224 K HN 0.312 nan 8.250 nan 0.000 0.546 225 L N 0.429 121.642 121.223 -0.017 0.000 2.376 225 L HA 0.370 4.710 4.340 0.000 0.000 0.258 225 L C -0.588 176.273 176.870 -0.017 0.000 1.013 225 L CA -0.736 54.092 54.840 -0.019 0.000 0.822 225 L CB 1.924 43.964 42.059 -0.031 0.000 1.388 225 L HN 0.154 nan 8.230 nan 0.000 0.413 226 N N -0.900 117.792 118.700 -0.014 0.000 3.243 226 N HA 0.925 5.665 4.740 0.000 0.000 0.280 226 N C -0.769 174.736 175.510 -0.008 0.000 1.545 226 N CA -0.718 52.326 53.050 -0.011 0.000 0.854 226 N CB 2.534 41.017 38.487 -0.007 0.000 1.612 226 N HN 0.829 nan 8.380 nan 0.000 0.577 227 G N -0.752 108.045 108.800 -0.005 0.000 2.321 227 G HA2 0.411 4.371 3.960 0.000 0.000 0.298 227 G HA3 0.411 4.371 3.960 0.000 0.000 0.298 227 G C -1.629 173.272 174.900 0.001 0.000 1.385 227 G CA -0.492 44.608 45.100 -0.001 0.000 0.856 227 G HN 0.984 nan 8.290 nan 0.000 0.584 228 I N -3.149 117.424 120.570 0.005 0.000 3.354 228 I HA 0.987 5.157 4.170 0.000 0.000 0.316 228 I C -0.288 175.838 176.117 0.015 0.000 1.182 228 I CA -1.525 59.779 61.300 0.005 0.000 0.942 228 I CB 1.883 39.884 38.000 0.002 0.000 1.299 228 I HN 1.485 nan 8.210 nan 0.000 0.473 229 A N 2.022 124.850 122.820 0.012 0.000 2.475 229 A HA 0.873 5.193 4.320 0.000 0.000 0.301 229 A C -1.368 176.229 177.584 0.021 0.000 1.059 229 A CA -0.616 51.436 52.037 0.026 0.000 0.710 229 A CB 1.779 20.790 19.000 0.019 0.000 1.288 229 A HN 0.684 nan 8.150 nan 0.000 0.408 230 L N 2.797 124.042 121.223 0.037 0.000 2.377 230 L HA 0.451 4.791 4.340 0.000 0.000 0.270 230 L C -0.260 176.643 176.870 0.055 0.000 0.991 230 L CA -0.817 54.043 54.840 0.032 0.000 0.851 230 L CB 1.446 43.520 42.059 0.025 0.000 1.218 230 L HN 0.614 nan 8.230 nan 0.000 0.420 231 R N 2.963 123.494 120.500 0.051 0.000 2.267 231 R HA 0.470 4.810 4.340 0.000 0.000 0.319 231 R C -0.283 176.072 176.300 0.092 0.000 1.067 231 R CA -0.289 55.862 56.100 0.084 0.000 0.936 231 R CB 1.548 31.890 30.300 0.070 0.000 1.006 231 R HN 0.479 nan 8.270 nan 0.000 0.452 232 V N 0.732 120.712 119.914 0.109 0.000 3.103 232 V HA 0.572 4.692 4.120 0.000 0.000 0.318 232 V C -2.296 173.906 176.094 0.179 0.000 1.114 232 V CA -2.693 59.672 62.300 0.108 0.000 1.020 232 V CB 2.214 34.078 31.823 0.068 0.000 1.085 232 V HN 0.440 nan 8.190 nan 0.000 0.446 233 P HA 0.176 nan 4.420 nan 0.000 0.246 233 P C -0.244 177.178 177.300 0.202 0.000 1.675 233 P CA 0.559 63.822 63.100 0.273 0.000 0.908 233 P CB -0.874 30.923 31.700 0.162 0.000 1.890 234 T N -3.712 110.855 114.554 0.021 0.000 2.876 234 T HA 0.419 4.769 4.350 0.000 0.000 0.289 234 T C -2.202 172.146 174.700 -0.587 0.000 1.014 234 T CA -2.461 59.553 62.100 -0.143 0.000 0.986 234 T CB 2.461 71.278 68.868 -0.085 0.000 1.021 234 T HN -0.183 nan 8.240 nan 0.000 0.458 235 P HA 0.073 nan 4.420 nan 0.000 0.222 235 P C 0.053 177.117 177.300 -0.393 0.000 1.153 235 P CA 0.691 63.414 63.100 -0.629 0.000 0.798 235 P CB 0.102 31.675 31.700 -0.213 0.000 0.796 236 N N -1.760 116.784 118.700 -0.261 0.000 2.935 236 N HA 0.344 5.085 4.740 0.000 0.000 0.248 236 N C -1.950 173.465 175.510 -0.160 0.000 1.276 236 N CA -0.386 52.555 53.050 -0.182 0.000 0.906 236 N CB 1.241 39.666 38.487 -0.104 0.000 1.564 236 N HN -0.268 nan 8.380 nan 0.000 0.500 237 V N 0.293 120.091 119.914 -0.192 0.000 3.256 237 V HA -0.047 4.073 4.120 0.000 0.000 0.469 237 V C -0.673 175.245 176.094 -0.293 0.000 0.682 237 V CA 0.160 62.350 62.300 -0.183 0.000 2.010 237 V CB -1.310 30.497 31.823 -0.028 0.000 2.471 237 V HN 0.843 nan 8.190 nan 0.000 0.498 238 S N 2.007 117.389 115.700 -0.530 0.000 2.811 238 S HA 0.957 5.427 4.470 0.000 0.000 0.311 238 S C -0.567 173.786 174.600 -0.411 0.000 1.152 238 S CA -0.256 57.572 58.200 -0.620 0.000 0.864 238 S CB 2.514 65.012 63.200 -1.170 0.000 1.226 238 S HN 1.838 nan 8.310 nan 0.000 0.541 239 V N 0.749 120.525 119.914 -0.231 0.000 2.932 239 V HA 0.779 4.899 4.120 0.000 0.000 0.307 239 V C -1.419 174.684 176.094 0.014 0.000 1.147 239 V CA -0.539 61.654 62.300 -0.179 0.000 0.951 239 V CB 1.965 33.365 31.823 -0.705 0.000 1.031 239 V HN 0.741 nan 8.190 nan 0.000 0.426 240 V N 4.417 124.332 119.914 0.003 0.000 2.581 240 V HA 0.760 4.881 4.120 0.000 0.000 0.303 240 V C -1.109 174.942 176.094 -0.072 0.000 1.041 240 V CA -0.134 62.175 62.300 0.015 0.000 0.907 240 V CB 2.027 33.880 31.823 0.050 0.000 0.994 240 V HN 1.094 nan 8.190 nan 0.000 0.442 241 D N 4.814 125.196 120.400 -0.029 0.000 2.471 241 D HA 0.467 5.107 4.640 0.000 0.000 0.245 241 D C -1.222 175.091 176.300 0.022 0.000 1.116 241 D CA -0.247 53.731 54.000 -0.036 0.000 0.853 241 D CB 1.598 42.365 40.800 -0.055 0.000 1.123 241 D HN 0.543 nan 8.370 nan 0.000 0.540 242 L N 4.190 125.452 121.223 0.065 0.000 2.329 242 L HA 0.729 5.069 4.340 0.000 0.000 0.279 242 L C -1.541 175.371 176.870 0.070 0.000 1.014 242 L CA -0.686 54.211 54.840 0.095 0.000 0.814 242 L CB 1.945 44.125 42.059 0.201 0.000 1.257 242 L HN 0.279 nan 8.230 nan 0.000 0.424 243 V N 5.778 125.719 119.914 0.045 0.000 2.482 243 V HA 0.643 4.763 4.120 0.000 0.000 0.295 243 V C -0.680 175.429 176.094 0.025 0.000 1.026 243 V CA -0.399 61.919 62.300 0.030 0.000 0.856 243 V CB 1.833 33.665 31.823 0.015 0.000 1.001 243 V HN 0.694 nan 8.190 nan 0.000 0.424 244 V N 2.331 122.260 119.914 0.026 0.000 3.040 244 V HA 0.699 4.819 4.120 0.000 0.000 0.312 244 V C -0.697 175.402 176.094 0.008 0.000 1.115 244 V CA -0.879 61.432 62.300 0.019 0.000 0.998 244 V CB 1.988 33.828 31.823 0.028 0.000 1.042 244 V HN 0.848 nan 8.190 nan 0.000 0.433 245 Q N 1.950 121.755 119.800 0.008 0.000 2.314 245 Q HA 0.680 5.020 4.340 0.000 0.000 0.259 245 Q C -0.685 175.323 176.000 0.014 0.000 0.951 245 Q CA -0.633 55.173 55.803 0.006 0.000 0.909 245 Q CB 1.828 30.570 28.738 0.007 0.000 1.236 245 Q HN 1.200 nan 8.270 nan 0.000 0.444 246 V N 1.267 121.188 119.914 0.011 0.000 2.732 246 V HA 0.477 4.597 4.120 0.000 0.000 0.310 246 V C 0.789 176.909 176.094 0.044 0.000 1.053 246 V CA 0.127 62.449 62.300 0.037 0.000 0.957 246 V CB 1.558 33.405 31.823 0.041 0.000 1.018 246 V HN 0.910 nan 8.190 nan 0.000 0.452 247 S N 1.036 116.773 115.700 0.062 0.000 2.461 247 S HA 0.030 4.500 4.470 0.000 0.000 0.228 247 S C 0.844 175.485 174.600 0.068 0.000 1.005 247 S CA 0.669 58.901 58.200 0.053 0.000 0.942 247 S CB -0.248 62.979 63.200 0.045 0.000 0.776 247 S HN 0.909 nan 8.310 nan 0.000 0.514 248 K N 2.180 122.646 120.400 0.110 0.000 2.263 248 K HA 0.256 4.576 4.320 0.000 0.000 0.272 248 K C -0.962 175.716 176.600 0.129 0.000 1.033 248 K CA -0.537 55.834 56.287 0.139 0.000 0.884 248 K CB 0.598 33.226 32.500 0.214 0.000 1.107 248 K HN 0.103 nan 8.250 nan 0.000 0.460 249 K N 2.501 122.959 120.400 0.096 0.000 2.451 249 K HA 0.010 4.330 4.320 0.000 0.000 0.280 249 K C 0.141 176.810 176.600 0.115 0.000 1.020 249 K CA 0.415 56.749 56.287 0.078 0.000 1.008 249 K CB 1.119 33.662 32.500 0.071 0.000 0.917 249 K HN 0.652 nan 8.250 nan 0.000 0.478 250 T N 1.804 116.399 114.554 0.069 0.000 2.647 250 T HA 0.686 5.036 4.350 0.000 0.000 0.295 250 T C -1.901 172.906 174.700 0.178 0.000 1.126 250 T CA -0.841 61.316 62.100 0.094 0.000 1.040 250 T CB 0.653 69.375 68.868 -0.243 0.000 1.472 250 T HN 0.413 nan 8.240 nan 0.000 0.500 251 F N -0.591 119.304 119.950 -0.091 0.000 2.613 251 F HA 0.868 5.395 4.527 0.000 0.000 0.310 251 F C 1.022 176.773 175.800 -0.082 0.000 1.085 251 F CA -0.816 57.142 58.000 -0.069 0.000 0.945 251 F CB 0.460 39.443 39.000 -0.028 0.000 1.298 251 F HN 0.650 nan 8.300 nan 0.000 0.455 252 A N 0.556 123.382 122.820 0.010 0.000 1.915 252 A HA -0.285 4.035 4.320 0.000 0.000 0.220 252 A C 2.044 179.564 177.584 -0.106 0.000 1.198 252 A CA 2.482 54.488 52.037 -0.052 0.000 0.647 252 A CB -1.156 17.862 19.000 0.031 0.000 0.825 252 A HN 0.991 nan 8.150 nan 0.000 0.456 253 E N -0.916 119.269 120.200 -0.025 0.000 2.153 253 E HA -0.213 4.137 4.350 0.000 0.000 0.194 253 E C 2.020 178.457 176.600 -0.272 0.000 0.988 253 E CA 1.208 57.591 56.400 -0.028 0.000 0.811 253 E CB -0.083 29.755 29.700 0.231 0.000 0.746 253 E HN 0.803 nan 8.360 nan 0.000 0.466 254 E N -0.510 119.198 120.200 -0.820 0.000 2.112 254 E HA -0.125 4.225 4.350 0.000 0.000 0.190 254 E C 1.961 178.369 176.600 -0.320 0.000 0.979 254 E CA 0.842 56.812 56.400 -0.716 0.000 0.814 254 E CB 0.289 29.260 29.700 -1.216 0.000 0.762 254 E HN 0.122 nan 8.360 nan 0.000 0.460 255 V N 1.627 121.312 119.914 -0.380 0.000 2.343 255 V HA -0.284 3.836 4.120 0.000 0.000 0.247 255 V C 1.830 177.746 176.094 -0.297 0.000 1.051 255 V CA 2.152 64.235 62.300 -0.362 0.000 1.036 255 V CB -0.711 30.875 31.823 -0.394 0.000 0.654 255 V HN 0.343 nan 8.190 nan 0.000 0.451 256 N N 0.231 118.881 118.700 -0.084 0.000 2.223 256 N HA -0.132 4.608 4.740 0.000 0.000 0.185 256 N C 1.929 177.477 175.510 0.065 0.000 1.016 256 N CA 1.079 54.191 53.050 0.104 0.000 0.863 256 N CB -0.247 38.297 38.487 0.095 0.000 0.983 256 N HN 0.501 nan 8.380 nan 0.000 0.429 257 A N 1.319 124.128 122.820 -0.018 0.000 1.902 257 A HA -0.025 4.295 4.320 0.000 0.000 0.217 257 A C 2.345 179.925 177.584 -0.008 0.000 1.181 257 A CA 1.619 53.655 52.037 -0.002 0.000 0.623 257 A CB -0.741 18.244 19.000 -0.024 0.000 0.818 257 A HN 0.340 nan 8.150 nan 0.000 0.443 258 A N -0.977 121.797 122.820 -0.077 0.000 1.902 258 A HA 0.012 4.332 4.320 0.000 0.000 0.217 258 A C 1.904 179.473 177.584 -0.026 0.000 1.181 258 A CA 1.602 53.574 52.037 -0.108 0.000 0.623 258 A CB -0.712 18.183 19.000 -0.175 0.000 0.818 258 A HN 0.436 nan 8.150 nan 0.000 0.443 259 F N 0.036 120.030 119.950 0.072 0.000 2.146 259 F HA -0.069 4.458 4.527 0.000 0.000 0.298 259 F C 2.531 178.358 175.800 0.044 0.000 1.096 259 F CA 1.267 59.304 58.000 0.062 0.000 1.275 259 F CB -0.665 38.361 39.000 0.044 0.000 1.008 259 F HN 0.133 nan 8.300 nan 0.000 0.480 260 R N 0.091 120.726 120.500 0.225 0.000 2.120 260 R HA -0.192 4.148 4.340 0.000 0.000 0.234 260 R C 2.114 178.474 176.300 0.100 0.000 1.123 260 R CA 1.507 57.688 56.100 0.136 0.000 0.975 260 R CB -0.562 29.798 30.300 0.099 0.000 0.866 260 R HN 0.405 nan 8.270 nan 0.000 0.446 261 E N 0.604 120.855 120.200 0.084 0.000 2.051 261 E HA -0.148 4.202 4.350 0.000 0.000 0.192 261 E C 1.743 178.381 176.600 0.064 0.000 0.991 261 E CA 1.548 57.981 56.400 0.055 0.000 0.799 261 E CB 0.144 29.860 29.700 0.027 0.000 0.748 261 E HN 0.154 nan 8.360 nan 0.000 0.449 262 S N 0.532 116.286 115.700 0.089 0.000 2.368 262 S HA -0.125 4.345 4.470 0.000 0.000 0.224 262 S C 2.073 176.727 174.600 0.090 0.000 1.029 262 S CA 0.913 59.168 58.200 0.093 0.000 0.988 262 S CB -0.264 63.016 63.200 0.134 0.000 0.838 262 S HN 0.480 nan 8.310 nan 0.000 0.462 263 A N 1.625 124.509 122.820 0.106 0.000 2.024 263 A HA -0.159 4.161 4.320 0.000 0.000 0.220 263 A C 1.644 179.267 177.584 0.064 0.000 1.164 263 A CA 1.510 53.598 52.037 0.084 0.000 0.643 263 A CB -0.383 18.669 19.000 0.086 0.000 0.806 263 A HN 0.376 nan 8.150 nan 0.000 0.451 264 D N -1.398 119.037 120.400 0.060 0.000 2.354 264 D HA 0.043 4.683 4.640 0.000 0.000 0.209 264 D C 0.657 176.980 176.300 0.038 0.000 1.015 264 D CA 0.495 54.523 54.000 0.046 0.000 0.867 264 D CB 0.158 40.983 40.800 0.042 0.000 0.933 264 D HN 0.549 nan 8.370 nan 0.000 0.520 265 N N -0.020 118.704 118.700 0.041 0.000 2.599 265 N HA -0.060 4.680 4.740 0.000 0.000 0.147 265 N C 1.418 176.948 175.510 0.034 0.000 1.447 265 N CA -0.294 52.776 53.050 0.033 0.000 1.107 265 N CB -0.014 38.490 38.487 0.028 0.000 1.169 265 N HN -0.128 nan 8.380 nan 0.000 0.388 266 E N 1.395 121.616 120.200 0.035 0.000 2.209 266 E HA -0.149 4.201 4.350 0.000 0.000 0.196 266 E C 0.697 177.322 176.600 0.041 0.000 0.993 266 E CA 1.249 57.669 56.400 0.034 0.000 0.819 266 E CB -0.168 29.552 29.700 0.033 0.000 0.745 266 E HN 0.435 nan 8.360 nan 0.000 0.477 267 L N 0.902 122.156 121.223 0.052 0.000 2.965 267 L HA 0.257 4.597 4.340 0.000 0.000 0.254 267 L C 0.741 177.642 176.870 0.052 0.000 1.220 267 L CA -0.452 54.422 54.840 0.056 0.000 1.023 267 L CB 0.244 42.349 42.059 0.076 0.000 1.355 267 L HN -0.079 nan 8.230 nan 0.000 0.545 268 K N 0.956 121.383 120.400 0.044 0.000 2.447 268 K HA 0.236 4.556 4.320 0.000 0.000 0.281 268 K C 1.161 177.783 176.600 0.037 0.000 1.031 268 K CA 1.071 57.383 56.287 0.041 0.000 1.019 268 K CB 0.412 32.932 32.500 0.034 0.000 0.918 268 K HN 0.273 nan 8.250 nan 0.000 0.476 269 G N 3.831 112.656 108.800 0.041 0.000 2.194 269 G HA2 -0.199 3.761 3.960 0.000 0.000 0.236 269 G HA3 -0.199 3.761 3.960 0.000 0.000 0.236 269 G C 0.461 175.386 174.900 0.042 0.000 0.987 269 G CA 0.159 45.282 45.100 0.039 0.000 0.635 269 G HN 0.557 nan 8.290 nan 0.000 0.520 270 I N -1.034 119.563 120.570 0.046 0.000 3.812 270 I HA 0.465 4.635 4.170 0.000 0.000 0.292 270 I C 0.815 176.966 176.117 0.057 0.000 1.206 270 I CA 0.394 61.723 61.300 0.049 0.000 1.370 270 I CB -0.293 37.735 38.000 0.046 0.000 1.328 270 I HN 0.235 nan 8.210 nan 0.000 0.453 271 L N -0.256 121.001 121.223 0.057 0.000 2.342 271 L HA 0.654 4.994 4.340 0.000 0.000 0.271 271 L C -0.318 176.576 176.870 0.040 0.000 1.008 271 L CA -0.005 54.864 54.840 0.047 0.000 0.818 271 L CB 1.982 44.078 42.059 0.063 0.000 1.296 271 L HN 0.004 nan 8.230 nan 0.000 0.427 272 S N 2.025 117.734 115.700 0.015 0.000 2.618 272 S HA 0.893 5.363 4.470 0.000 0.000 0.277 272 S C -1.845 172.755 174.600 -0.000 0.000 1.138 272 S CA -0.499 57.718 58.200 0.029 0.000 0.844 272 S CB 1.731 64.965 63.200 0.056 0.000 1.127 272 S HN 0.459 nan 8.310 nan 0.000 0.474 273 V N 1.775 121.709 119.914 0.033 0.000 2.525 273 V HA 0.503 4.624 4.120 0.000 0.000 0.299 273 V C -0.420 175.713 176.094 0.067 0.000 1.034 273 V CA -0.853 61.467 62.300 0.033 0.000 0.863 273 V CB 1.009 32.868 31.823 0.060 0.000 0.999 273 V HN 0.965 nan 8.190 nan 0.000 0.423 274 C N 4.084 123.437 119.300 0.088 0.000 2.303 274 C HA 0.553 5.013 4.460 0.000 0.000 0.326 274 C C 0.625 175.676 174.990 0.102 0.000 1.285 274 C CA -0.362 58.727 59.018 0.119 0.000 1.675 274 C CB 0.427 28.298 27.740 0.218 0.000 2.289 274 C HN 0.921 nan 8.230 nan 0.000 0.512 275 D N 3.667 124.113 120.400 0.076 0.000 2.463 275 D HA 0.179 4.819 4.640 0.000 0.000 0.224 275 D C 0.205 176.537 176.300 0.054 0.000 1.174 275 D CA 0.293 54.333 54.000 0.065 0.000 0.829 275 D CB 0.501 41.333 40.800 0.053 0.000 0.993 275 D HN 0.718 nan 8.370 nan 0.000 0.497 276 E N 0.723 120.956 120.200 0.055 0.000 2.263 276 E HA 0.381 4.731 4.350 0.000 0.000 0.264 276 E C -2.470 174.156 176.600 0.044 0.000 0.923 276 E CA -2.072 54.345 56.400 0.029 0.000 0.802 276 E CB 1.784 31.478 29.700 -0.010 0.000 1.228 276 E HN -0.189 nan 8.360 nan 0.000 0.417 277 P HA 0.177 nan 4.420 nan 0.000 0.247 277 P C -0.869 176.432 177.300 0.001 0.000 1.756 277 P CA 0.216 63.340 63.100 0.039 0.000 1.117 277 P CB -0.051 31.665 31.700 0.027 0.000 1.869 278 L N 1.191 122.413 121.223 -0.002 0.000 2.376 278 L HA 0.700 5.040 4.340 0.000 0.000 0.267 278 L C 0.406 177.209 176.870 -0.112 0.000 1.035 278 L CA -1.241 53.511 54.840 -0.147 0.000 0.800 278 L CB 1.260 43.085 42.059 -0.389 0.000 1.290 278 L HN 0.004 nan 8.230 nan 0.000 0.462 279 V N -0.875 118.875 119.914 -0.274 0.000 3.126 279 V HA 0.217 4.337 4.120 0.000 0.000 0.314 279 V C 1.009 176.836 176.094 -0.446 0.000 1.138 279 V CA 0.314 62.483 62.300 -0.218 0.000 1.034 279 V CB 2.252 34.019 31.823 -0.094 0.000 1.075 279 V HN 0.982 nan 8.190 nan 0.000 0.442 280 S N 3.314 118.811 115.700 -0.338 0.000 2.378 280 S HA -0.272 4.198 4.470 0.000 0.000 0.229 280 S C 1.749 176.262 174.600 -0.145 0.000 1.052 280 S CA 2.392 60.460 58.200 -0.220 0.000 1.084 280 S CB -0.822 62.476 63.200 0.164 0.000 0.950 280 S HN 0.850 nan 8.310 nan 0.000 0.440 281 I N 3.049 123.530 120.570 -0.149 0.000 2.423 281 I HA -0.163 4.007 4.170 0.000 0.000 0.254 281 I C 1.293 177.261 176.117 -0.247 0.000 1.151 281 I CA 1.443 62.650 61.300 -0.154 0.000 1.421 281 I CB -0.469 37.455 38.000 -0.127 0.000 1.079 281 I HN 0.232 nan 8.210 nan 0.000 0.431 282 D N -0.356 119.791 120.400 -0.422 0.000 2.348 282 D HA -0.114 4.526 4.640 0.000 0.000 0.216 282 D C 1.367 177.220 176.300 -0.745 0.000 0.970 282 D CA 1.040 54.673 54.000 -0.611 0.000 0.889 282 D CB -0.070 40.241 40.800 -0.814 0.000 0.912 282 D HN 0.381 nan 8.370 nan 0.000 0.524 283 F N 0.597 120.371 119.950 -0.292 0.000 2.641 283 F HA 0.203 4.730 4.527 0.000 0.000 0.302 283 F C 1.045 176.762 175.800 -0.138 0.000 1.098 283 F CA -0.426 57.442 58.000 -0.219 0.000 1.318 283 F CB 0.091 38.934 39.000 -0.261 0.000 1.035 283 F HN -0.442 nan 8.300 nan 0.000 0.551 284 R N -0.560 119.904 120.500 -0.061 0.000 2.489 284 R HA 0.100 4.440 4.340 0.000 0.000 0.287 284 R C 0.556 176.765 176.300 -0.153 0.000 1.053 284 R CA 0.284 56.330 56.100 -0.090 0.000 1.036 284 R CB 0.259 30.478 30.300 -0.135 0.000 0.966 284 R HN 0.315 nan 8.270 nan 0.000 0.432 285 C N 1.849 121.022 119.300 -0.211 0.000 4.529 285 C HA -0.127 4.333 4.460 0.000 0.000 0.296 285 C C 0.693 175.600 174.990 -0.139 0.000 1.353 285 C CA 1.003 59.723 59.018 -0.497 0.000 2.011 285 C CB -2.749 24.592 27.740 -0.665 0.000 1.235 285 C HN 0.943 nan 8.230 nan 0.000 0.784 286 T N -2.458 112.164 114.554 0.114 0.000 2.771 286 T HA 0.418 4.768 4.350 0.000 0.000 0.291 286 T C 0.689 175.586 174.700 0.329 0.000 0.954 286 T CA -0.382 61.833 62.100 0.191 0.000 1.045 286 T CB 1.370 70.356 68.868 0.197 0.000 0.917 286 T HN 0.276 nan 8.240 nan 0.000 0.484 287 D N 1.302 121.876 120.400 0.289 0.000 2.312 287 D HA -0.001 4.639 4.640 0.000 0.000 0.211 287 D C 1.447 177.834 176.300 0.145 0.000 0.964 287 D CA 0.470 54.618 54.000 0.247 0.000 0.877 287 D CB -0.156 40.757 40.800 0.189 0.000 0.924 287 D HN 0.647 nan 8.370 nan 0.000 0.515 288 V N -0.331 119.669 119.914 0.143 0.000 3.264 288 V HA 0.244 4.364 4.120 0.000 0.000 0.304 288 V C 1.362 177.531 176.094 0.126 0.000 1.086 288 V CA -0.141 62.225 62.300 0.109 0.000 1.090 288 V CB 1.454 33.336 31.823 0.098 0.000 1.112 288 V HN 0.030 nan 8.190 nan 0.000 0.472 289 S N -0.599 115.162 115.700 0.102 0.000 2.524 289 S HA 0.323 4.793 4.470 0.000 0.000 0.215 289 S C 0.646 175.310 174.600 0.108 0.000 0.986 289 S CA 0.381 58.653 58.200 0.119 0.000 0.911 289 S CB -0.017 63.236 63.200 0.088 0.000 0.805 289 S HN 1.341 nan 8.310 nan 0.000 0.501 290 S N 0.199 115.948 115.700 0.082 0.000 2.563 290 S HA 0.548 5.018 4.470 0.000 0.000 0.279 290 S C -1.583 173.009 174.600 -0.014 0.000 1.155 290 S CA -0.375 57.845 58.200 0.034 0.000 0.928 290 S CB 1.598 64.819 63.200 0.035 0.000 1.107 290 S HN 0.246 nan 8.310 nan 0.000 0.462 291 T N 5.353 119.874 114.554 -0.056 0.000 2.847 291 T HA 0.444 4.794 4.350 0.000 0.000 0.291 291 T C -0.369 174.240 174.700 -0.152 0.000 0.998 291 T CA -0.534 61.522 62.100 -0.073 0.000 0.967 291 T CB 0.499 69.348 68.868 -0.032 0.000 0.954 291 T HN 0.533 nan 8.240 nan 0.000 0.441 292 I N 2.912 123.346 120.570 -0.226 0.000 2.496 292 I HA 0.175 4.345 4.170 0.000 0.000 0.285 292 I C 0.728 176.789 176.117 -0.093 0.000 1.080 292 I CA -0.286 60.828 61.300 -0.309 0.000 1.404 292 I CB 0.635 38.349 38.000 -0.477 0.000 1.403 292 I HN 0.646 nan 8.210 nan 0.000 0.539 293 D N 4.949 125.310 120.400 -0.066 0.000 2.500 293 D HA 0.073 4.713 4.640 0.000 0.000 0.219 293 D C 1.351 177.671 176.300 0.033 0.000 1.137 293 D CA -0.037 54.010 54.000 0.078 0.000 0.946 293 D CB 0.919 41.811 40.800 0.154 0.000 1.022 293 D HN 0.633 nan 8.370 nan 0.000 0.518 294 S N 1.702 117.431 115.700 0.049 0.000 2.368 294 S HA -0.246 4.224 4.470 0.000 0.000 0.226 294 S C 1.911 176.544 174.600 0.056 0.000 1.044 294 S CA 1.280 59.514 58.200 0.057 0.000 1.062 294 S CB -0.306 62.937 63.200 0.072 0.000 0.931 294 S HN 0.324 nan 8.310 nan 0.000 0.440 295 S N 1.843 117.581 115.700 0.064 0.000 2.462 295 S HA 0.107 4.577 4.470 0.000 0.000 0.243 295 S C 1.478 176.106 174.600 0.047 0.000 1.003 295 S CA 1.211 59.446 58.200 0.058 0.000 0.970 295 S CB -0.536 62.704 63.200 0.066 0.000 0.762 295 S HN 0.513 nan 8.310 nan 0.000 0.510 296 L N 0.673 121.919 121.223 0.038 0.000 2.607 296 L HA 0.118 4.458 4.340 0.000 0.000 0.228 296 L C 0.375 177.247 176.870 0.003 0.000 1.123 296 L CA 0.072 54.921 54.840 0.015 0.000 0.890 296 L CB -0.423 41.634 42.059 -0.004 0.000 1.103 296 L HN 0.076 nan 8.230 nan 0.000 0.468 297 T N 2.531 117.093 114.554 0.014 0.000 2.853 297 T HA 0.328 4.678 4.350 0.000 0.000 0.298 297 T C 0.083 174.792 174.700 0.015 0.000 0.978 297 T CA 0.583 62.694 62.100 0.018 0.000 1.152 297 T CB 0.603 69.498 68.868 0.044 0.000 0.914 297 T HN 0.061 nan 8.240 nan 0.000 0.539 298 M N 2.644 122.247 119.600 0.006 0.000 2.572 298 M HA 0.592 5.072 4.480 0.000 0.000 0.299 298 M C -1.288 175.009 176.300 -0.006 0.000 1.205 298 M CA -1.094 54.209 55.300 0.006 0.000 0.876 298 M CB 2.710 35.314 32.600 0.007 0.000 1.728 298 M HN 0.197 nan 8.290 nan 0.000 0.458 299 V N 3.168 123.083 119.914 0.001 0.000 2.569 299 V HA 0.517 4.637 4.120 0.000 0.000 0.301 299 V C -0.724 175.375 176.094 0.007 0.000 1.044 299 V CA -0.584 61.711 62.300 -0.008 0.000 0.874 299 V CB 2.016 33.832 31.823 -0.012 0.000 1.002 299 V HN 0.802 nan 8.190 nan 0.000 0.424 300 M N 2.900 122.500 119.600 0.001 0.000 2.227 300 M HA 0.501 4.981 4.480 0.000 0.000 0.335 300 M C 1.023 177.325 176.300 0.004 0.000 1.053 300 M CA 0.075 55.379 55.300 0.005 0.000 0.973 300 M CB 1.213 33.815 32.600 0.004 0.000 1.623 300 M HN 0.996 nan 8.290 nan 0.000 0.434 301 G N 2.346 111.151 108.800 0.008 0.000 2.198 301 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 301 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 301 G C 0.323 175.229 174.900 0.011 0.000 1.025 301 G CA 0.492 45.597 45.100 0.008 0.000 0.769 301 G HN 0.905 nan 8.290 nan 0.000 0.507 302 D N -1.063 119.347 120.400 0.016 0.000 2.382 302 D HA -0.225 4.415 4.640 0.000 0.000 0.163 302 D C 1.100 177.403 176.300 0.005 0.000 1.469 302 D CA 2.196 56.211 54.000 0.024 0.000 1.338 302 D CB -1.202 39.616 40.800 0.030 0.000 1.241 302 D HN 0.817 nan 8.370 nan 0.000 0.441 303 D N -0.124 120.274 120.400 -0.003 0.000 2.500 303 D HA 0.089 4.729 4.640 0.000 0.000 0.217 303 D C 0.741 177.026 176.300 -0.024 0.000 1.159 303 D CA -0.206 53.785 54.000 -0.015 0.000 0.828 303 D CB -0.092 40.710 40.800 0.003 0.000 1.039 303 D HN 0.248 nan 8.370 nan 0.000 0.512 304 M N 2.338 121.926 119.600 -0.020 0.000 2.055 304 M HA 0.320 4.800 4.480 0.000 0.000 0.347 304 M C -1.502 174.782 176.300 -0.027 0.000 1.123 304 M CA -0.466 54.824 55.300 -0.017 0.000 1.035 304 M CB 1.287 33.883 32.600 -0.006 0.000 1.484 304 M HN -0.307 nan 8.290 nan 0.000 0.428 305 V N 4.998 124.892 119.914 -0.035 0.000 2.532 305 V HA 0.494 4.614 4.120 0.000 0.000 0.295 305 V C -0.268 175.828 176.094 0.003 0.000 1.041 305 V CA -0.723 61.554 62.300 -0.038 0.000 0.926 305 V CB 1.698 33.472 31.823 -0.081 0.000 0.992 305 V HN 0.722 nan 8.190 nan 0.000 0.457 306 K N 3.106 123.511 120.400 0.008 0.000 2.426 306 K HA 0.742 5.062 4.320 0.000 0.000 0.254 306 K C -1.814 174.799 176.600 0.023 0.000 0.936 306 K CA -0.418 55.880 56.287 0.018 0.000 0.801 306 K CB 2.051 34.552 32.500 0.002 0.000 1.139 306 K HN 0.526 nan 8.250 nan 0.000 0.424 307 V N 5.118 125.051 119.914 0.033 0.000 2.735 307 V HA 0.523 4.643 4.120 0.000 0.000 0.310 307 V C -0.565 175.447 176.094 -0.136 0.000 1.061 307 V CA -1.010 61.271 62.300 -0.032 0.000 0.913 307 V CB 1.903 33.735 31.823 0.016 0.000 1.005 307 V HN 0.652 nan 8.190 nan 0.000 0.428 308 I N 3.320 123.752 120.570 -0.231 0.000 2.418 308 I HA 0.812 4.982 4.170 0.000 0.000 0.287 308 I C 0.082 175.936 176.117 -0.439 0.000 1.008 308 I CA -0.382 60.734 61.300 -0.308 0.000 1.104 308 I CB 1.516 39.353 38.000 -0.271 0.000 1.264 308 I HN 0.782 nan 8.210 nan 0.000 0.438 309 A N 6.106 128.630 122.820 -0.492 0.000 2.449 309 A HA 0.787 5.107 4.320 0.000 0.000 0.302 309 A C -1.812 175.556 177.584 -0.361 0.000 1.048 309 A CA -0.526 51.231 52.037 -0.465 0.000 0.708 309 A CB 1.013 19.664 19.000 -0.581 0.000 1.274 309 A HN 0.604 nan 8.150 nan 0.000 0.410 310 W N 0.513 121.635 121.300 -0.297 0.000 2.436 310 W HA 0.666 5.326 4.660 0.000 0.000 0.347 310 W C -0.475 176.038 176.519 -0.011 0.000 1.136 310 W CA 0.251 57.431 57.345 -0.274 0.000 1.286 310 W CB 0.974 29.913 29.460 -0.869 0.000 1.253 310 W HN 0.700 nan 8.180 nan 0.000 0.617 311 Y N -0.843 119.495 120.300 0.064 0.000 2.424 311 Y HA 0.255 4.805 4.550 0.000 0.000 0.323 311 Y C -1.160 174.785 175.900 0.075 0.000 1.174 311 Y CA -2.156 55.980 58.100 0.059 0.000 1.060 311 Y CB 0.549 39.037 38.460 0.047 0.000 1.314 311 Y HN 0.374 nan 8.280 nan 0.000 0.439 312 D N 4.246 124.749 120.400 0.172 0.000 2.402 312 D HA 0.025 4.665 4.640 0.000 0.000 0.235 312 D C 0.690 177.075 176.300 0.142 0.000 1.226 312 D CA 0.169 54.233 54.000 0.107 0.000 0.918 312 D CB 0.521 41.441 40.800 0.201 0.000 1.043 312 D HN 0.836 nan 8.370 nan 0.000 0.506 313 N N 3.250 121.937 118.700 -0.021 0.000 2.364 313 N HA -0.185 4.555 4.740 0.000 0.000 0.183 313 N C 0.814 176.420 175.510 0.160 0.000 1.022 313 N CA 0.939 54.038 53.050 0.081 0.000 0.883 313 N CB 0.158 38.590 38.487 -0.092 0.000 0.965 313 N HN 0.559 nan 8.380 nan 0.000 0.438 314 E N -0.333 119.961 120.200 0.158 0.000 2.065 314 E HA -0.010 4.340 4.350 0.000 0.000 0.191 314 E C 1.628 178.393 176.600 0.275 0.000 0.960 314 E CA 0.009 56.527 56.400 0.196 0.000 0.824 314 E CB -0.207 29.584 29.700 0.153 0.000 0.793 314 E HN 0.332 nan 8.360 nan 0.000 0.459 315 W N 1.652 123.000 121.300 0.079 0.000 2.407 315 W HA -0.030 4.630 4.660 0.000 0.000 0.305 315 W C 1.949 178.524 176.519 0.093 0.000 1.196 315 W CA 1.779 59.163 57.345 0.066 0.000 1.311 315 W CB -0.225 29.251 29.460 0.027 0.000 1.135 315 W HN 0.097 nan 8.180 nan 0.000 0.514 316 G N -0.392 108.592 108.800 0.307 0.000 2.418 316 G HA2 -0.387 3.573 3.960 0.000 0.000 0.217 316 G HA3 -0.387 3.573 3.960 0.000 0.000 0.217 316 G C 1.309 176.283 174.900 0.124 0.000 1.158 316 G CA 1.146 46.367 45.100 0.201 0.000 0.771 316 G HN 0.398 nan 8.290 nan 0.000 0.545 317 Y N 1.972 122.321 120.300 0.082 0.000 2.181 317 Y HA -0.093 4.457 4.550 0.000 0.000 0.288 317 Y C 3.041 178.946 175.900 0.007 0.000 1.146 317 Y CA 1.735 59.873 58.100 0.063 0.000 1.164 317 Y CB -0.183 38.338 38.460 0.102 0.000 0.982 317 Y HN 0.213 nan 8.280 nan 0.000 0.515 318 S N 0.121 115.816 115.700 -0.008 0.000 2.399 318 S HA -0.196 4.274 4.470 0.000 0.000 0.231 318 S C 1.792 176.242 174.600 -0.250 0.000 1.022 318 S CA 1.192 59.322 58.200 -0.116 0.000 0.983 318 S CB -0.237 62.903 63.200 -0.099 0.000 0.803 318 S HN 0.539 nan 8.310 nan 0.000 0.480 319 Q N 0.551 120.148 119.800 -0.338 0.000 2.224 319 Q HA 0.049 4.389 4.340 0.000 0.000 0.203 319 Q C 2.069 177.945 176.000 -0.206 0.000 0.970 319 Q CA 0.767 56.380 55.803 -0.317 0.000 0.865 319 Q CB -0.143 28.420 28.738 -0.290 0.000 0.922 319 Q HN 0.359 nan 8.270 nan 0.000 0.445 320 R N -0.087 120.281 120.500 -0.220 0.000 2.093 320 R HA 0.005 4.345 4.340 0.000 0.000 0.224 320 R C 2.309 178.473 176.300 -0.227 0.000 1.101 320 R CA 0.483 56.457 56.100 -0.209 0.000 0.979 320 R CB -0.792 29.369 30.300 -0.233 0.000 0.877 320 R HN 0.110 nan 8.270 nan 0.000 0.441 321 V N 0.770 120.511 119.914 -0.288 0.000 2.407 321 V HA -0.181 3.939 4.120 0.000 0.000 0.248 321 V C 2.523 178.623 176.094 0.011 0.000 1.055 321 V CA 1.368 63.568 62.300 -0.168 0.000 1.049 321 V CB -0.423 31.333 31.823 -0.112 0.000 0.662 321 V HN -0.001 nan 8.190 nan 0.000 0.455 322 V N 0.170 120.102 119.914 0.029 0.000 2.295 322 V HA -0.249 3.871 4.120 0.000 0.000 0.246 322 V C 2.310 178.381 176.094 -0.038 0.000 1.049 322 V CA 2.204 64.516 62.300 0.019 0.000 1.024 322 V CB -0.667 31.058 31.823 -0.164 0.000 0.648 322 V HN 0.567 nan 8.190 nan 0.000 0.447 323 D N -0.142 120.211 120.400 -0.078 0.000 2.104 323 D HA -0.164 4.476 4.640 0.000 0.000 0.194 323 D C 1.999 178.250 176.300 -0.082 0.000 0.994 323 D CA 1.216 55.170 54.000 -0.075 0.000 0.830 323 D CB -0.321 40.434 40.800 -0.074 0.000 0.959 323 D HN 0.319 nan 8.370 nan 0.000 0.452 324 L N 1.137 122.300 121.223 -0.100 0.000 2.046 324 L HA -0.102 4.238 4.340 0.000 0.000 0.208 324 L C 2.191 178.969 176.870 -0.153 0.000 1.077 324 L CA 1.780 56.533 54.840 -0.146 0.000 0.747 324 L CB -0.832 41.141 42.059 -0.144 0.000 0.896 324 L HN -0.024 nan 8.230 nan 0.000 0.432 325 A N -1.058 121.713 122.820 -0.082 0.000 1.978 325 A HA -0.242 4.078 4.320 0.000 0.000 0.220 325 A C 1.976 179.536 177.584 -0.040 0.000 1.170 325 A CA 1.923 53.932 52.037 -0.046 0.000 0.636 325 A CB -0.832 18.194 19.000 0.043 0.000 0.810 325 A HN 0.519 nan 8.150 nan 0.000 0.448 326 D N -0.179 120.195 120.400 -0.044 0.000 2.144 326 D HA -0.082 4.559 4.640 0.000 0.000 0.199 326 D C 1.755 178.035 176.300 -0.032 0.000 0.984 326 D CA 0.937 54.914 54.000 -0.037 0.000 0.834 326 D CB -0.222 40.552 40.800 -0.043 0.000 0.955 326 D HN 0.542 nan 8.370 nan 0.000 0.465 327 I N -0.142 120.386 120.570 -0.069 0.000 2.252 327 I HA -0.196 3.974 4.170 0.000 0.000 0.245 327 I C 2.235 178.344 176.117 -0.014 0.000 1.102 327 I CA 0.434 61.696 61.300 -0.064 0.000 1.385 327 I CB -0.106 37.802 38.000 -0.154 0.000 1.064 327 I HN -0.097 nan 8.210 nan 0.000 0.414 328 V N 1.264 121.126 119.914 -0.088 0.000 2.392 328 V HA -0.338 3.782 4.120 0.000 0.000 0.249 328 V C 2.715 178.993 176.094 0.305 0.000 1.059 328 V CA 2.128 64.487 62.300 0.098 0.000 1.051 328 V CB -1.000 30.861 31.823 0.064 0.000 0.658 328 V HN 0.508 nan 8.190 nan 0.000 0.455 329 A N 0.391 123.302 122.820 0.152 0.000 1.873 329 A HA -0.188 4.132 4.320 0.000 0.000 0.215 329 A C 2.023 179.686 177.584 0.133 0.000 1.186 329 A CA 1.795 53.898 52.037 0.110 0.000 0.616 329 A CB -0.603 18.394 19.000 -0.006 0.000 0.823 329 A HN 0.602 nan 8.150 nan 0.000 0.442 330 N N -0.468 118.289 118.700 0.095 0.000 2.381 330 N HA -0.081 4.659 4.740 0.000 0.000 0.182 330 N C 0.978 176.550 175.510 0.104 0.000 1.025 330 N CA 1.067 54.163 53.050 0.077 0.000 0.888 330 N CB -0.083 38.431 38.487 0.045 0.000 0.965 330 N HN 0.267 nan 8.380 nan 0.000 0.438 331 K N -0.493 120.007 120.400 0.167 0.000 2.358 331 K HA 0.083 4.403 4.320 0.000 0.000 0.197 331 K C -0.151 176.487 176.600 0.063 0.000 1.025 331 K CA -0.413 55.957 56.287 0.138 0.000 1.104 331 K CB 0.071 32.708 32.500 0.228 0.000 0.855 331 K HN 0.169 nan 8.250 nan 0.000 0.531 332 W N 2.429 123.668 121.300 -0.100 0.000 2.210 332 W HA -0.037 4.623 4.660 0.000 0.000 0.330 332 W C 0.582 176.849 176.519 -0.419 0.000 1.334 332 W CA 0.901 58.050 57.345 -0.327 0.000 1.227 332 W CB 0.643 30.030 29.460 -0.121 0.000 1.178 332 W HN 0.360 nan 8.180 nan 0.000 0.560 333 Q N 3.684 122.972 119.800 -0.853 0.000 2.123 333 Q HA 0.472 4.812 4.340 0.000 0.000 0.244 333 Q C -0.258 175.587 176.000 -0.257 0.000 0.769 333 Q CA -0.004 55.575 55.803 -0.373 0.000 0.938 333 Q CB 0.851 29.401 28.738 -0.313 0.000 1.170 333 Q HN 0.278 nan 8.270 nan 0.000 0.469 334 A N 0.000 122.533 122.820 -0.478 0.000 2.254 334 A HA 0.000 4.320 4.320 0.000 0.000 0.244 334 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 334 A CB 0.000 19.006 19.000 0.011 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486