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 2x1u_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WXXXXXXXSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LAGXXXLKPE FVDIIKATQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.016 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.216 63.200 0.026 0.000 0.593 3 K N 1.964 122.380 120.400 0.025 0.000 2.110 3 K HA 0.645 4.855 4.320 -0.183 0.000 0.263 3 K C -2.335 174.302 176.600 0.062 0.000 0.975 3 K CA -1.952 54.354 56.287 0.032 0.000 0.895 3 K CB 0.614 33.126 32.500 0.021 0.000 1.060 3 K HN 0.472 nan 8.250 nan 0.000 0.448 4 P HA -0.055 nan 4.420 nan 0.000 0.274 4 P C -0.937 176.427 177.300 0.106 0.000 1.260 4 P CA -0.461 62.688 63.100 0.081 0.000 0.793 4 P CB 0.452 32.202 31.700 0.084 0.000 1.048 5 Q N 1.166 121.027 119.800 0.102 0.000 2.263 5 Q HA 0.065 4.295 4.340 -0.183 0.000 0.289 5 Q C -1.878 174.195 176.000 0.121 0.000 1.061 5 Q CA -1.223 54.643 55.803 0.104 0.000 0.927 5 Q CB 0.051 28.841 28.738 0.087 0.000 1.154 5 Q HN 0.250 nan 8.270 nan 0.000 0.378 6 P HA 0.165 nan 4.420 nan 0.000 0.274 6 P C -0.686 176.649 177.300 0.059 0.000 1.237 6 P CA 0.148 63.330 63.100 0.137 0.000 0.793 6 P CB 0.829 32.606 31.700 0.127 0.000 0.977 7 I N 0.342 120.949 120.570 0.060 0.000 2.545 7 I HA 0.525 4.585 4.170 -0.183 0.000 0.292 7 I C -0.233 175.896 176.117 0.021 0.000 1.040 7 I CA -1.002 60.308 61.300 0.016 0.000 1.068 7 I CB 2.158 40.208 38.000 0.083 0.000 1.251 7 I HN 0.294 nan 8.210 nan 0.000 0.424 8 A N 4.921 127.717 122.820 -0.040 0.000 2.304 8 A HA 0.911 5.121 4.320 -0.183 0.000 0.314 8 A C -0.702 177.018 177.584 0.227 0.000 1.187 8 A CA -0.455 51.620 52.037 0.062 0.000 0.810 8 A CB 1.157 20.019 19.000 -0.230 0.000 1.183 8 A HN 0.777 nan 8.150 nan 0.000 0.487 9 A N 1.694 124.716 122.820 0.337 0.000 2.371 9 A HA 0.840 5.050 4.320 -0.183 0.000 0.311 9 A C -0.152 177.444 177.584 0.019 0.000 1.068 9 A CA 0.024 52.151 52.037 0.150 0.000 0.744 9 A CB 1.345 20.398 19.000 0.088 0.000 1.239 9 A HN 2.163 nan 8.150 nan 0.000 0.435 10 A N 3.188 125.780 122.820 -0.380 0.000 2.287 10 A HA 0.618 4.828 4.320 -0.183 0.000 0.317 10 A C -0.141 177.323 177.584 -0.200 0.000 1.220 10 A CA -0.835 50.897 52.037 -0.507 0.000 0.835 10 A CB 0.321 18.682 19.000 -1.065 0.000 1.180 10 A HN 0.948 nan 8.150 nan 0.000 0.500 11 N N 3.357 121.981 118.700 -0.127 0.000 2.479 11 N HA 0.049 4.679 4.740 -0.183 0.000 0.285 11 N C 0.369 175.857 175.510 -0.037 0.000 1.075 11 N CA -0.474 52.531 53.050 -0.075 0.000 0.967 11 N CB 1.028 39.408 38.487 -0.178 0.000 1.137 11 N HN 0.826 nan 8.380 nan 0.000 0.472 21 L N 4.957 126.103 121.223 -0.127 0.000 2.131 21 L HA 0.140 4.370 4.340 -0.183 0.000 0.210 21 L C 2.293 179.092 176.870 -0.119 0.000 1.092 21 L CA 2.770 57.527 54.840 -0.138 0.000 0.759 21 L CB -0.661 41.374 42.059 -0.039 0.000 0.903 21 L HN 0.764 nan 8.230 nan 0.000 0.435 22 S N -0.793 114.860 115.700 -0.078 0.000 2.368 22 S HA -0.185 4.175 4.470 -0.183 0.000 0.224 22 S C 1.875 176.408 174.600 -0.112 0.000 1.029 22 S CA 1.451 59.608 58.200 -0.072 0.000 0.988 22 S CB -0.262 62.914 63.200 -0.039 0.000 0.838 22 S HN 0.654 nan 8.310 nan 0.000 0.462 23 E N 0.101 120.228 120.200 -0.122 0.000 2.150 23 E HA -0.082 4.158 4.350 -0.183 0.000 0.193 23 E C 1.921 178.388 176.600 -0.222 0.000 0.985 23 E CA 0.800 57.119 56.400 -0.136 0.000 0.814 23 E CB -0.146 29.488 29.700 -0.109 0.000 0.752 23 E HN 0.330 nan 8.360 nan 0.000 0.466 24 L N 0.872 121.915 121.223 -0.301 0.000 2.056 24 L HA -0.109 4.121 4.340 -0.183 0.000 0.207 24 L C 1.989 178.379 176.870 -0.799 0.000 1.078 24 L CA 1.447 55.955 54.840 -0.554 0.000 0.749 24 L CB -0.212 41.533 42.059 -0.524 0.000 0.901 24 L HN 0.117 nan 8.230 nan 0.000 0.433 25 I N -0.645 119.646 120.570 -0.465 0.000 2.315 25 I HA -0.269 3.791 4.170 -0.183 0.000 0.248 25 I C 1.947 177.934 176.117 -0.218 0.000 1.117 25 I CA 0.992 62.101 61.300 -0.318 0.000 1.404 25 I CB -0.477 37.445 38.000 -0.130 0.000 1.071 25 I HN 0.252 nan 8.210 nan 0.000 0.419 26 D N 0.849 121.141 120.400 -0.179 0.000 2.104 26 D HA -0.205 4.325 4.640 -0.183 0.000 0.194 26 D C 2.008 178.256 176.300 -0.085 0.000 0.994 26 D CA 1.217 55.153 54.000 -0.105 0.000 0.830 26 D CB -0.398 40.349 40.800 -0.088 0.000 0.959 26 D HN 0.177 nan 8.370 nan 0.000 0.452 27 L N 0.286 121.420 121.223 -0.148 0.000 1.989 27 L HA -0.173 4.057 4.340 -0.183 0.000 0.211 27 L C 2.085 179.025 176.870 0.117 0.000 1.071 27 L CA 1.606 56.416 54.840 -0.050 0.000 0.749 27 L CB -0.767 41.229 42.059 -0.105 0.000 0.890 27 L HN -0.121 nan 8.230 nan 0.000 0.431 28 F N 0.416 120.332 119.950 -0.057 0.000 2.095 28 F HA -0.206 4.212 4.527 -0.182 0.000 0.298 28 F C 2.516 178.243 175.800 -0.123 0.000 1.104 28 F CA 1.237 59.147 58.000 -0.149 0.000 1.232 28 F CB -1.776 36.968 39.000 -0.427 0.000 0.987 28 F HN 0.253 nan 8.300 nan 0.000 0.475 29 N N 0.143 118.887 118.700 0.074 0.000 2.205 29 N HA -0.152 4.478 4.740 -0.183 0.000 0.186 29 N C 1.893 177.470 175.510 0.111 0.000 1.015 29 N CA 1.572 54.667 53.050 0.075 0.000 0.862 29 N CB -0.595 37.894 38.487 0.004 0.000 0.986 29 N HN 0.350 nan 8.380 nan 0.000 0.429 30 S N -1.417 114.342 115.700 0.099 0.000 2.593 30 S HA 0.093 4.453 4.470 -0.183 0.000 0.217 30 S C 0.602 175.274 174.600 0.120 0.000 0.966 30 S CA -0.234 58.013 58.200 0.079 0.000 0.914 30 S CB -0.098 63.131 63.200 0.048 0.000 0.776 30 S HN -0.036 nan 8.310 nan 0.000 0.523 31 T N 3.206 117.882 114.554 0.203 0.000 2.728 31 T HA 0.370 4.610 4.350 -0.183 0.000 0.296 31 T C -0.257 174.601 174.700 0.263 0.000 0.940 31 T CA -0.216 62.008 62.100 0.206 0.000 1.013 31 T CB 1.126 70.123 68.868 0.214 0.000 0.912 31 T HN 0.225 nan 8.240 nan 0.000 0.484 32 S N 3.700 119.500 115.700 0.165 0.000 2.505 32 S HA 0.332 4.692 4.470 -0.183 0.000 0.276 32 S C 0.259 174.946 174.600 0.145 0.000 1.274 32 S CA -0.521 57.771 58.200 0.153 0.000 1.053 32 S CB 0.000 63.249 63.200 0.082 0.000 0.919 32 S HN 0.522 nan 8.310 nan 0.000 0.490 33 I N 3.898 124.567 120.570 0.166 0.000 2.359 33 I HA 0.254 4.315 4.170 -0.183 0.000 0.284 33 I C 0.273 176.410 176.117 0.032 0.000 1.018 33 I CA -0.389 60.945 61.300 0.057 0.000 1.173 33 I CB 0.956 38.928 38.000 -0.047 0.000 1.326 33 I HN 0.533 nan 8.210 nan 0.000 0.462 34 N N 6.635 125.382 118.700 0.078 0.000 2.378 34 N HA 0.098 4.728 4.740 -0.183 0.000 0.243 34 N C -0.378 175.225 175.510 0.156 0.000 1.137 34 N CA 0.056 53.161 53.050 0.092 0.000 0.862 34 N CB 0.037 38.576 38.487 0.086 0.000 1.116 34 N HN 0.659 nan 8.380 nan 0.000 0.499 35 H N -2.331 116.732 119.070 -0.013 0.000 2.981 35 H HA 0.230 4.675 4.556 -0.184 0.000 0.327 35 H C -1.608 173.707 175.328 -0.022 0.000 1.342 35 H CA -0.687 55.351 56.048 -0.018 0.000 1.123 35 H CB 0.760 30.503 29.762 -0.032 0.000 1.851 35 H HN -0.190 nan 8.280 nan 0.000 0.531 36 D N 1.120 121.501 120.400 -0.031 0.000 2.338 36 D HA 0.364 4.894 4.640 -0.183 0.000 0.255 36 D C -0.819 175.390 176.300 -0.151 0.000 1.237 36 D CA 0.065 54.015 54.000 -0.082 0.000 0.883 36 D CB 0.247 41.057 40.800 0.017 0.000 1.087 36 D HN 0.512 nan 8.370 nan 0.000 0.485 37 V N 3.811 123.564 119.914 -0.269 0.000 2.817 37 V HA 0.340 4.350 4.120 -0.183 0.000 0.303 37 V C -1.542 174.406 176.094 -0.243 0.000 1.151 37 V CA -0.830 61.321 62.300 -0.247 0.000 0.929 37 V CB 2.058 33.648 31.823 -0.388 0.000 1.030 37 V HN 0.512 nan 8.190 nan 0.000 0.427 38 Q N 5.054 124.750 119.800 -0.175 0.000 2.307 38 Q HA 0.494 4.724 4.340 -0.183 0.000 0.259 38 Q C -0.744 175.037 176.000 -0.365 0.000 0.998 38 Q CA 0.126 55.792 55.803 -0.229 0.000 0.923 38 Q CB 0.678 29.341 28.738 -0.123 0.000 1.196 38 Q HN 0.907 nan 8.270 nan 0.000 0.416 39 C N 3.321 122.292 119.300 -0.549 0.000 2.370 39 C HA 0.837 5.187 4.460 -0.183 0.000 0.354 39 C C -0.487 174.151 174.990 -0.587 0.000 1.218 39 C CA -0.786 57.797 59.018 -0.725 0.000 2.154 39 C CB 0.863 27.637 27.740 -1.610 0.000 2.391 39 C HN 0.670 nan 8.230 nan 0.000 0.540 40 V N 2.801 122.499 119.914 -0.360 0.000 2.686 40 V HA 0.504 4.514 4.120 -0.183 0.000 0.306 40 V C -0.710 175.325 176.094 -0.097 0.000 1.065 40 V CA -0.438 61.691 62.300 -0.284 0.000 0.894 40 V CB 1.882 33.497 31.823 -0.348 0.000 1.004 40 V HN 0.661 nan 8.190 nan 0.000 0.424 41 V N 3.757 123.680 119.914 0.014 0.000 2.350 41 V HA 0.780 4.790 4.120 -0.183 0.000 0.285 41 V C 0.360 176.509 176.094 0.092 0.000 1.014 41 V CA -0.420 61.915 62.300 0.057 0.000 0.831 41 V CB 1.613 33.554 31.823 0.196 0.000 1.000 41 V HN 1.018 nan 8.190 nan 0.000 0.433 42 A N 4.337 127.208 122.820 0.086 0.000 2.312 42 A HA 0.935 5.145 4.320 -0.183 0.000 0.326 42 A C 0.148 177.856 177.584 0.206 0.000 1.172 42 A CA -0.147 51.962 52.037 0.122 0.000 0.821 42 A CB 1.264 20.317 19.000 0.088 0.000 1.166 42 A HN 1.126 nan 8.150 nan 0.000 0.493 43 S N 0.764 116.528 115.700 0.106 0.000 2.607 43 S HA 0.746 5.107 4.470 -0.183 0.000 0.273 43 S C -0.016 174.431 174.600 -0.256 0.000 1.148 43 S CA 0.048 58.197 58.200 -0.084 0.000 0.833 43 S CB 0.818 63.854 63.200 -0.273 0.000 1.130 43 S HN 1.554 nan 8.310 nan 0.000 0.470 44 T N -0.058 114.157 114.554 -0.566 0.000 2.734 44 T HA 0.259 4.499 4.350 -0.183 0.000 0.314 44 T C 0.882 175.438 174.700 -0.241 0.000 1.057 44 T CA -0.243 61.659 62.100 -0.331 0.000 1.047 44 T CB -0.202 68.451 68.868 -0.358 0.000 0.991 44 T HN 0.640 nan 8.240 nan 0.000 0.540 45 F N 1.568 121.360 119.950 -0.264 0.000 2.126 45 F HA -0.122 4.294 4.527 -0.185 0.000 0.299 45 F C 2.411 178.036 175.800 -0.291 0.000 1.096 45 F CA 2.103 59.960 58.000 -0.239 0.000 1.255 45 F CB -0.735 38.145 39.000 -0.200 0.000 0.997 45 F HN 0.458 nan 8.300 nan 0.000 0.479 46 V N -2.452 117.277 119.914 -0.307 0.000 2.913 46 V HA -0.213 3.797 4.120 -0.183 0.000 0.260 46 V C 1.751 177.494 176.094 -0.585 0.000 1.098 46 V CA 2.118 64.144 62.300 -0.456 0.000 1.121 46 V CB -1.040 30.507 31.823 -0.460 0.000 0.714 46 V HN 0.450 nan 8.190 nan 0.000 0.487 47 H N -0.752 118.080 119.070 -0.398 0.000 2.586 47 H HA 0.387 4.832 4.556 -0.184 0.000 0.273 47 H C 2.034 177.192 175.328 -0.283 0.000 0.997 47 H CA 0.423 56.248 56.048 -0.372 0.000 1.177 47 H CB 0.654 30.005 29.762 -0.684 0.000 1.471 47 H HN 0.403 nan 8.280 nan 0.000 0.538 48 L N 0.382 121.462 121.223 -0.239 0.000 2.046 48 L HA -0.119 4.111 4.340 -0.183 0.000 0.208 48 L C 2.753 179.622 176.870 -0.003 0.000 1.077 48 L CA 1.128 55.887 54.840 -0.136 0.000 0.747 48 L CB -0.350 41.564 42.059 -0.241 0.000 0.896 48 L HN 0.211 nan 8.230 nan 0.000 0.432 49 A N 0.193 122.961 122.820 -0.086 0.000 1.902 49 A HA -0.227 3.983 4.320 -0.183 0.000 0.217 49 A C 2.300 179.933 177.584 0.081 0.000 1.181 49 A CA 1.834 53.931 52.037 0.101 0.000 0.623 49 A CB -0.401 18.592 19.000 -0.010 0.000 0.818 49 A HN 0.377 nan 8.150 nan 0.000 0.443 50 M N -0.890 118.726 119.600 0.028 0.000 2.099 50 M HA -0.093 4.277 4.480 -0.183 0.000 0.262 50 M C 2.140 178.474 176.300 0.057 0.000 1.067 50 M CA 1.975 57.301 55.300 0.044 0.000 1.124 50 M CB -1.540 31.094 32.600 0.056 0.000 1.353 50 M HN 0.348 nan 8.290 nan 0.000 0.410 51 T N 0.917 115.513 114.554 0.069 0.000 2.788 51 T HA -0.149 4.091 4.350 -0.183 0.000 0.268 51 T C 1.841 176.584 174.700 0.072 0.000 1.044 51 T CA 1.643 63.793 62.100 0.082 0.000 1.139 51 T CB -0.242 68.691 68.868 0.109 0.000 0.867 51 T HN 0.396 nan 8.240 nan 0.000 0.454 52 K N 1.001 121.449 120.400 0.080 0.000 2.148 52 K HA -0.102 4.108 4.320 -0.183 0.000 0.204 52 K C 2.259 178.871 176.600 0.018 0.000 1.050 52 K CA 1.275 57.595 56.287 0.055 0.000 0.942 52 K CB -0.007 32.529 32.500 0.060 0.000 0.724 52 K HN 0.207 nan 8.250 nan 0.000 0.446 53 E N 0.055 120.270 120.200 0.025 0.000 2.152 53 E HA -0.081 4.159 4.350 -0.183 0.000 0.192 53 E C 1.737 178.341 176.600 0.006 0.000 0.983 53 E CA 1.007 57.411 56.400 0.007 0.000 0.818 53 E CB 0.276 29.985 29.700 0.015 0.000 0.758 53 E HN 0.161 nan 8.360 nan 0.000 0.467 54 R N -0.575 119.934 120.500 0.015 0.000 2.146 54 R HA 0.151 4.381 4.340 -0.183 0.000 0.206 54 R C 0.197 176.496 176.300 -0.003 0.000 1.049 54 R CA -0.066 56.036 56.100 0.004 0.000 1.029 54 R CB -0.394 29.910 30.300 0.006 0.000 0.949 54 R HN 0.155 nan 8.270 nan 0.000 0.471 55 L N 2.644 123.873 121.223 0.010 0.000 2.342 55 L HA 0.068 4.298 4.340 -0.183 0.000 0.285 55 L C 0.813 177.688 176.870 0.009 0.000 1.095 55 L CA 0.339 55.176 54.840 -0.005 0.000 0.843 55 L CB 0.985 43.056 42.059 0.021 0.000 1.201 55 L HN 0.069 nan 8.230 nan 0.000 0.445 56 S N 1.929 117.631 115.700 0.002 0.000 2.523 56 S HA 0.112 4.472 4.470 -0.183 0.000 0.217 56 S C 0.833 175.465 174.600 0.052 0.000 0.996 56 S CA -0.202 58.010 58.200 0.019 0.000 0.921 56 S CB -0.403 62.794 63.200 -0.004 0.000 0.829 56 S HN 0.683 nan 8.310 nan 0.000 0.495 57 H N 5.032 124.077 119.070 -0.042 0.000 3.107 57 H HA 0.141 4.587 4.556 -0.183 0.000 0.301 57 H C -1.678 173.731 175.328 0.136 0.000 0.981 57 H CA -0.803 55.266 56.048 0.034 0.000 1.443 57 H CB 1.258 31.002 29.762 -0.030 0.000 1.479 57 H HN 0.182 nan 8.280 nan 0.000 0.564 58 P HA -0.034 nan 4.420 nan 0.000 0.233 58 P C 0.469 177.921 177.300 0.254 0.000 1.167 58 P CA 0.792 64.006 63.100 0.189 0.000 0.770 58 P CB 0.331 32.071 31.700 0.067 0.000 0.837 59 K N -1.081 119.599 120.400 0.466 0.000 2.444 59 K HA 0.134 4.344 4.320 -0.183 0.000 0.193 59 K C 0.079 176.652 176.600 -0.045 0.000 1.024 59 K CA 0.125 56.505 56.287 0.156 0.000 1.077 59 K CB -0.077 32.463 32.500 0.067 0.000 0.833 59 K HN 0.149 nan 8.250 nan 0.000 0.517 60 F N 0.912 120.843 119.950 -0.031 0.000 2.450 60 F HA 0.240 4.657 4.527 -0.182 0.000 0.332 60 F C 0.279 176.016 175.800 -0.105 0.000 1.093 60 F CA -1.280 56.655 58.000 -0.107 0.000 1.003 60 F CB 1.395 40.360 39.000 -0.059 0.000 1.151 60 F HN -0.296 nan 8.300 nan 0.000 0.474 61 V N 1.582 121.454 119.914 -0.071 0.000 2.864 61 V HA 0.668 4.678 4.120 -0.183 0.000 0.314 61 V C -0.845 175.221 176.094 -0.047 0.000 1.073 61 V CA -1.058 61.181 62.300 -0.100 0.000 0.956 61 V CB 1.932 33.548 31.823 -0.345 0.000 1.023 61 V HN 0.626 nan 8.190 nan 0.000 0.435 62 I N 2.684 123.286 120.570 0.053 0.000 2.532 62 I HA 0.809 4.869 4.170 -0.183 0.000 0.292 62 I C 0.360 176.573 176.117 0.160 0.000 1.014 62 I CA 0.065 61.430 61.300 0.108 0.000 1.340 62 I CB 1.121 39.201 38.000 0.134 0.000 1.422 62 I HN 1.197 nan 8.210 nan 0.000 0.528 63 A N 6.198 129.121 122.820 0.170 0.000 2.414 63 A HA 0.917 5.127 4.320 -0.183 0.000 0.306 63 A C -0.599 177.098 177.584 0.190 0.000 1.054 63 A CA -0.289 51.899 52.037 0.252 0.000 0.724 63 A CB 1.103 20.254 19.000 0.252 0.000 1.267 63 A HN 1.002 nan 8.150 nan 0.000 0.418 64 A N 0.985 123.929 122.820 0.206 0.000 2.259 64 A HA 0.687 4.897 4.320 -0.183 0.000 0.278 64 A C -0.064 177.555 177.584 0.057 0.000 1.107 64 A CA -0.313 51.793 52.037 0.115 0.000 0.828 64 A CB 0.362 19.430 19.000 0.112 0.000 1.111 64 A HN 0.823 nan 8.150 nan 0.000 0.498 65 Q N -0.549 119.255 119.800 0.006 0.000 2.323 65 Q HA 0.439 4.669 4.340 -0.183 0.000 0.271 65 Q C -0.583 175.372 176.000 -0.074 0.000 1.048 65 Q CA -0.469 55.317 55.803 -0.028 0.000 0.792 65 Q CB 1.666 30.389 28.738 -0.026 0.000 1.280 65 Q HN 0.873 nan 8.270 nan 0.000 0.441 66 N N -0.454 118.187 118.700 -0.097 0.000 2.900 66 N HA -0.251 4.379 4.740 -0.183 0.000 0.240 66 N C -0.350 175.073 175.510 -0.145 0.000 0.953 66 N CA 0.564 53.538 53.050 -0.127 0.000 0.950 66 N CB -0.733 37.665 38.487 -0.149 0.000 1.102 66 N HN 0.706 nan 8.380 nan 0.000 0.593 67 A N 0.495 123.224 122.820 -0.152 0.000 2.546 67 A HA 0.459 4.669 4.320 -0.183 0.000 0.243 67 A C 1.381 178.861 177.584 -0.173 0.000 1.063 67 A CA 1.042 52.980 52.037 -0.164 0.000 0.757 67 A CB 0.210 19.111 19.000 -0.166 0.000 0.991 67 A HN 0.487 nan 8.150 nan 0.000 0.503 68 G N 1.606 110.320 108.800 -0.144 0.000 3.215 68 G HA2 0.050 3.900 3.960 -0.183 0.000 0.236 68 G HA3 0.050 3.900 3.960 -0.183 0.000 0.236 68 G C 0.397 175.235 174.900 -0.103 0.000 1.029 68 G CA -0.144 44.881 45.100 -0.126 0.000 0.909 68 G HN 0.741 nan 8.290 nan 0.000 0.543 69 N N 1.319 119.958 118.700 -0.102 0.000 2.444 69 N HA 0.359 4.989 4.740 -0.183 0.000 0.271 69 N C 1.516 176.989 175.510 -0.062 0.000 1.069 69 N CA 0.343 53.345 53.050 -0.080 0.000 0.965 69 N CB 1.839 40.273 38.487 -0.089 0.000 1.092 69 N HN -0.031 nan 8.380 nan 0.000 0.476 70 A N 4.067 126.862 122.820 -0.043 0.000 1.883 70 A HA -0.198 4.013 4.320 -0.183 0.000 0.217 70 A C 1.536 179.118 177.584 -0.002 0.000 1.186 70 A CA 1.640 53.666 52.037 -0.019 0.000 0.624 70 A CB -0.350 18.643 19.000 -0.013 0.000 0.822 70 A HN 0.770 nan 8.150 nan 0.000 0.444 71 D N 0.127 120.520 120.400 -0.013 0.000 2.144 71 D HA 0.081 4.611 4.640 -0.183 0.000 0.199 71 D C 1.425 177.726 176.300 0.000 0.000 0.984 71 D CA 1.128 55.126 54.000 -0.004 0.000 0.834 71 D CB -0.574 40.215 40.800 -0.018 0.000 0.955 71 D HN 0.509 nan 8.370 nan 0.000 0.465 81 A N 0.047 122.961 122.820 0.158 0.000 1.908 81 A HA -0.240 3.970 4.320 -0.183 0.000 0.218 81 A C 2.331 179.994 177.584 0.132 0.000 1.181 81 A CA 2.718 54.832 52.037 0.128 0.000 0.627 81 A CB -0.599 18.445 19.000 0.074 0.000 0.818 81 A HN 0.388 nan 8.150 nan 0.000 0.445 82 S N -0.734 115.042 115.700 0.126 0.000 2.368 82 S HA -0.064 4.296 4.470 -0.183 0.000 0.224 82 S C 1.938 176.660 174.600 0.204 0.000 1.029 82 S CA 1.301 59.583 58.200 0.136 0.000 0.988 82 S CB -0.478 62.782 63.200 0.099 0.000 0.838 82 S HN 0.480 nan 8.310 nan 0.000 0.462 83 L N 1.039 122.414 121.223 0.252 0.000 2.046 83 L HA -0.071 4.159 4.340 -0.183 0.000 0.208 83 L C 2.924 179.975 176.870 0.300 0.000 1.077 83 L CA 1.266 56.308 54.840 0.336 0.000 0.747 83 L CB -0.436 41.889 42.059 0.443 0.000 0.896 83 L HN 0.214 nan 8.230 nan 0.000 0.432 84 K N 0.124 120.650 120.400 0.209 0.000 2.057 84 K HA -0.174 4.037 4.320 -0.183 0.000 0.207 84 K C 1.682 178.303 176.600 0.035 0.000 1.049 84 K CA 1.494 57.764 56.287 -0.030 0.000 0.931 84 K CB -0.308 32.113 32.500 -0.132 0.000 0.714 84 K HN 0.277 nan 8.250 nan 0.000 0.440 85 D N -0.169 120.288 120.400 0.096 0.000 2.182 85 D HA -0.168 4.362 4.640 -0.183 0.000 0.201 85 D C 1.579 177.958 176.300 0.131 0.000 0.986 85 D CA 0.728 54.784 54.000 0.093 0.000 0.847 85 D CB -0.287 40.577 40.800 0.106 0.000 0.942 85 D HN 0.150 nan 8.370 nan 0.000 0.467 86 F N 0.222 120.191 119.950 0.031 0.000 2.604 86 F HA 0.153 4.569 4.527 -0.185 0.000 0.298 86 F C 1.597 177.406 175.800 0.014 0.000 1.131 86 F CA 1.190 59.205 58.000 0.025 0.000 1.457 86 F CB 0.308 39.331 39.000 0.039 0.000 1.095 86 F HN 0.096 nan 8.300 nan 0.000 0.574 87 G N 0.320 109.134 108.800 0.024 0.000 2.144 87 G HA2 -0.193 3.657 3.960 -0.183 0.000 0.218 87 G HA3 -0.193 3.657 3.960 -0.183 0.000 0.218 87 G C -0.297 174.627 174.900 0.040 0.000 0.988 87 G CA 0.054 45.127 45.100 -0.046 0.000 0.659 87 G HN 0.241 nan 8.290 nan 0.000 0.522 88 V N 0.652 120.653 119.914 0.144 0.000 2.385 88 V HA 0.387 4.397 4.120 -0.183 0.000 0.269 88 V C 0.908 177.037 176.094 0.059 0.000 1.043 88 V CA 0.321 62.745 62.300 0.206 0.000 0.906 88 V CB 1.210 33.242 31.823 0.348 0.000 0.995 88 V HN 0.387 nan 8.190 nan 0.000 0.467 89 N N 2.609 121.378 118.700 0.115 0.000 2.184 89 N HA 0.199 4.830 4.740 -0.183 0.000 0.206 89 N C -0.624 174.962 175.510 0.128 0.000 1.151 89 N CA -0.177 52.819 53.050 -0.090 0.000 0.878 89 N CB 0.550 39.048 38.487 0.018 0.000 1.014 89 N HN 0.621 nan 8.380 nan 0.000 0.512 90 W N 0.837 122.289 121.300 0.253 0.000 2.864 90 W HA 0.661 5.223 4.660 -0.164 0.000 0.343 90 W C -0.752 175.969 176.519 0.337 0.000 1.109 90 W CA -0.646 56.871 57.345 0.286 0.000 1.192 90 W CB 1.340 30.891 29.460 0.151 0.000 1.426 90 W HN -0.318 nan 8.180 nan 0.000 0.529 91 I N 1.641 122.446 120.570 0.391 0.000 2.841 91 I HA 0.510 4.570 4.170 -0.183 0.000 0.298 91 I C -1.614 174.570 176.117 0.110 0.000 1.304 91 I CA -1.003 60.385 61.300 0.146 0.000 1.019 91 I CB 1.696 39.591 38.000 -0.175 0.000 1.282 91 I HN 0.072 nan 8.210 nan 0.000 0.432 92 V N 7.265 127.223 119.914 0.072 0.000 2.435 92 V HA 0.555 4.566 4.120 -0.183 0.000 0.290 92 V C -0.258 175.837 176.094 0.002 0.000 1.030 92 V CA -0.401 61.935 62.300 0.060 0.000 0.881 92 V CB 1.488 33.350 31.823 0.066 0.000 0.983 92 V HN 0.470 nan 8.190 nan 0.000 0.445 93 L N 2.985 124.206 121.223 -0.004 0.000 2.388 93 L HA 0.780 5.010 4.340 -0.183 0.000 0.264 93 L C 0.983 177.845 176.870 -0.014 0.000 0.998 93 L CA -0.308 54.510 54.840 -0.037 0.000 0.817 93 L CB 2.093 44.104 42.059 -0.080 0.000 1.338 93 L HN 0.832 nan 8.230 nan 0.000 0.414 94 G N -0.097 108.686 108.800 -0.029 0.000 2.148 94 G HA2 -0.262 3.588 3.960 -0.183 0.000 0.254 94 G HA3 -0.262 3.588 3.960 -0.183 0.000 0.254 94 G C 0.334 175.228 174.900 -0.010 0.000 0.981 94 G CA 0.170 45.245 45.100 -0.043 0.000 0.670 94 G HN 0.788 nan 8.290 nan 0.000 0.528 95 H N 1.305 120.349 119.070 -0.044 0.000 2.948 95 H HA 0.215 4.660 4.556 -0.186 0.000 0.351 95 H C 2.213 177.552 175.328 0.018 0.000 1.079 95 H CA 1.248 57.287 56.048 -0.013 0.000 1.407 95 H CB 0.875 30.634 29.762 -0.005 0.000 1.373 95 H HN 0.447 nan 8.280 nan 0.000 0.605 96 S N 3.395 118.803 115.700 -0.486 0.000 2.401 96 S HA -0.326 4.034 4.470 -0.183 0.000 0.236 96 S C 1.767 176.468 174.600 0.168 0.000 1.058 96 S CA 1.727 59.879 58.200 -0.081 0.000 1.151 96 S CB -0.470 62.641 63.200 -0.149 0.000 1.049 96 S HN 0.868 nan 8.310 nan 0.000 0.432 97 E N 2.060 122.400 120.200 0.234 0.000 2.265 97 E HA -0.176 4.064 4.350 -0.183 0.000 0.196 97 E C 1.929 178.787 176.600 0.429 0.000 0.996 97 E CA 0.820 57.431 56.400 0.351 0.000 0.832 97 E CB -0.498 29.405 29.700 0.338 0.000 0.756 97 E HN 0.434 nan 8.360 nan 0.000 0.491 98 R N 0.900 121.547 120.500 0.245 0.000 2.120 98 R HA 0.020 4.250 4.340 -0.183 0.000 0.234 98 R C 2.437 178.766 176.300 0.050 0.000 1.123 98 R CA 1.289 57.472 56.100 0.139 0.000 0.975 98 R CB -0.482 29.803 30.300 -0.025 0.000 0.866 98 R HN 0.341 nan 8.270 nan 0.000 0.446 99 R N -1.241 119.169 120.500 -0.151 0.000 2.055 99 R HA -0.023 4.207 4.340 -0.183 0.000 0.221 99 R C 2.075 178.101 176.300 -0.456 0.000 1.154 99 R CA 1.286 57.082 56.100 -0.507 0.000 0.975 99 R CB -0.282 29.401 30.300 -1.029 0.000 0.869 99 R HN 0.246 nan 8.270 nan 0.000 0.437 100 W N -0.920 120.444 121.300 0.106 0.000 2.905 100 W HA 0.069 4.622 4.660 -0.178 0.000 0.251 100 W C 1.572 178.168 176.519 0.129 0.000 1.305 100 W CA -0.203 57.197 57.345 0.093 0.000 1.465 100 W CB 0.054 29.558 29.460 0.073 0.000 1.122 100 W HN 0.152 nan 8.180 nan 0.000 0.659 101 Y N -1.947 118.449 120.300 0.159 0.000 2.569 101 Y HA 0.049 4.488 4.550 -0.185 0.000 0.278 101 Y C 1.935 177.782 175.900 -0.088 0.000 1.130 101 Y CA 0.752 58.859 58.100 0.012 0.000 1.280 101 Y CB -0.764 37.658 38.460 -0.064 0.000 1.379 101 Y HN -0.170 nan 8.280 nan 0.000 0.508 102 Y N 0.541 120.935 120.300 0.157 0.000 2.439 102 Y HA 0.135 4.576 4.550 -0.181 0.000 0.292 102 Y C 1.953 177.815 175.900 -0.064 0.000 1.130 102 Y CA 1.208 59.327 58.100 0.032 0.000 1.254 102 Y CB -0.289 38.227 38.460 0.092 0.000 1.000 102 Y HN 0.379 nan 8.280 nan 0.000 0.554 103 G N 0.540 109.367 108.800 0.046 0.000 2.132 103 G HA2 -0.266 3.584 3.960 -0.183 0.000 0.228 103 G HA3 -0.266 3.584 3.960 -0.183 0.000 0.228 103 G C -0.326 174.536 174.900 -0.063 0.000 1.000 103 G CA -0.197 44.878 45.100 -0.041 0.000 0.693 103 G HN 0.405 nan 8.290 nan 0.000 0.515 104 E N 1.977 122.138 120.200 -0.066 0.000 2.328 104 E HA 0.332 4.572 4.350 -0.183 0.000 0.265 104 E C 1.354 177.853 176.600 -0.169 0.000 1.057 104 E CA 0.610 56.949 56.400 -0.102 0.000 0.916 104 E CB 0.461 30.101 29.700 -0.100 0.000 0.993 104 E HN 0.533 nan 8.360 nan 0.000 0.446 105 T N 0.966 115.440 114.554 -0.132 0.000 2.754 105 T HA 0.072 4.312 4.350 -0.183 0.000 0.286 105 T C 1.132 175.753 174.700 -0.133 0.000 0.997 105 T CA -0.820 61.197 62.100 -0.138 0.000 0.982 105 T CB 0.685 69.501 68.868 -0.086 0.000 1.027 105 T HN 0.247 nan 8.240 nan 0.000 0.529 106 N N 0.774 119.404 118.700 -0.117 0.000 2.149 106 N HA -0.111 4.519 4.740 -0.183 0.000 0.188 106 N C 1.713 177.181 175.510 -0.069 0.000 1.019 106 N CA 1.347 54.342 53.050 -0.092 0.000 0.857 106 N CB -0.483 37.967 38.487 -0.063 0.000 0.997 106 N HN 0.681 nan 8.380 nan 0.000 0.426 107 E N 0.518 120.683 120.200 -0.057 0.000 2.072 107 E HA 0.060 4.300 4.350 -0.183 0.000 0.190 107 E C 2.097 178.666 176.600 -0.053 0.000 0.982 107 E CA 0.320 56.694 56.400 -0.043 0.000 0.803 107 E CB -0.193 29.488 29.700 -0.031 0.000 0.755 107 E HN 0.357 nan 8.360 nan 0.000 0.453 108 I N 0.072 120.605 120.570 -0.063 0.000 2.179 108 I HA -0.264 3.796 4.170 -0.183 0.000 0.242 108 I C 1.999 178.070 176.117 -0.078 0.000 1.088 108 I CA 0.814 62.074 61.300 -0.067 0.000 1.357 108 I CB -0.214 37.744 38.000 -0.070 0.000 1.051 108 I HN 0.010 nan 8.210 nan 0.000 0.409 109 V N 1.054 120.915 119.914 -0.088 0.000 2.343 109 V HA -0.312 3.698 4.120 -0.183 0.000 0.247 109 V C 2.711 178.753 176.094 -0.087 0.000 1.051 109 V CA 2.009 64.253 62.300 -0.093 0.000 1.036 109 V CB -1.127 30.635 31.823 -0.101 0.000 0.654 109 V HN 0.506 nan 8.190 nan 0.000 0.451 110 A N 0.021 122.797 122.820 -0.075 0.000 1.902 110 A HA -0.252 3.958 4.320 -0.183 0.000 0.217 110 A C 1.985 179.528 177.584 -0.068 0.000 1.181 110 A CA 2.044 54.040 52.037 -0.068 0.000 0.623 110 A CB -0.618 18.356 19.000 -0.042 0.000 0.818 110 A HN 0.550 nan 8.150 nan 0.000 0.443 111 D N -0.127 120.236 120.400 -0.061 0.000 2.117 111 D HA -0.113 4.417 4.640 -0.183 0.000 0.197 111 D C 1.908 178.163 176.300 -0.075 0.000 0.987 111 D CA 1.302 55.267 54.000 -0.059 0.000 0.829 111 D CB -0.288 40.482 40.800 -0.050 0.000 0.961 111 D HN 0.483 nan 8.370 nan 0.000 0.460 112 K N 0.441 120.788 120.400 -0.088 0.000 2.057 112 K HA -0.072 4.138 4.320 -0.183 0.000 0.207 112 K C 2.202 178.727 176.600 -0.124 0.000 1.049 112 K CA 0.592 56.813 56.287 -0.109 0.000 0.931 112 K CB -0.120 32.310 32.500 -0.116 0.000 0.714 112 K HN 0.013 nan 8.250 nan 0.000 0.440 113 V N 1.419 121.261 119.914 -0.120 0.000 2.295 113 V HA -0.261 3.749 4.120 -0.183 0.000 0.246 113 V C 2.391 178.408 176.094 -0.129 0.000 1.049 113 V CA 2.062 64.280 62.300 -0.137 0.000 1.024 113 V CB -0.680 31.053 31.823 -0.150 0.000 0.648 113 V HN 0.356 nan 8.190 nan 0.000 0.447 114 A N -0.023 122.733 122.820 -0.107 0.000 1.902 114 A HA -0.129 4.081 4.320 -0.183 0.000 0.217 114 A C 2.430 179.976 177.584 -0.064 0.000 1.181 114 A CA 2.144 54.130 52.037 -0.084 0.000 0.623 114 A CB -0.819 18.145 19.000 -0.060 0.000 0.818 114 A HN 0.575 nan 8.150 nan 0.000 0.443 115 A N -0.180 122.600 122.820 -0.067 0.000 1.902 115 A HA 0.143 4.353 4.320 -0.183 0.000 0.217 115 A C 2.507 180.066 177.584 -0.042 0.000 1.181 115 A CA 2.190 54.196 52.037 -0.052 0.000 0.623 115 A CB -0.998 17.961 19.000 -0.067 0.000 0.818 115 A HN 1.049 nan 8.150 nan 0.000 0.443 116 A N -0.647 122.117 122.820 -0.093 0.000 1.898 116 A HA 0.038 4.248 4.320 -0.183 0.000 0.216 116 A C 2.231 179.867 177.584 0.087 0.000 1.181 116 A CA 1.683 53.661 52.037 -0.098 0.000 0.620 116 A CB -0.942 17.888 19.000 -0.283 0.000 0.819 116 A HN 0.378 nan 8.150 nan 0.000 0.442 117 V N 0.027 119.939 119.914 -0.003 0.000 2.287 117 V HA -0.276 3.734 4.120 -0.183 0.000 0.248 117 V C 3.055 179.161 176.094 0.019 0.000 1.053 117 V CA 2.002 64.298 62.300 -0.008 0.000 1.027 117 V CB -1.253 30.522 31.823 -0.079 0.000 0.646 117 V HN 0.609 nan 8.190 nan 0.000 0.447 118 A N -0.588 122.240 122.820 0.012 0.000 2.024 118 A HA -0.184 4.026 4.320 -0.183 0.000 0.220 118 A C 2.283 179.896 177.584 0.049 0.000 1.164 118 A CA 2.087 54.135 52.037 0.018 0.000 0.643 118 A CB -0.498 18.506 19.000 0.007 0.000 0.806 118 A HN 0.524 nan 8.150 nan 0.000 0.451 119 S N -1.599 114.169 115.700 0.113 0.000 2.593 119 S HA 0.368 4.728 4.470 -0.183 0.000 0.217 119 S C 1.261 175.931 174.600 0.117 0.000 0.966 119 S CA 0.748 59.050 58.200 0.169 0.000 0.914 119 S CB 0.049 63.435 63.200 0.309 0.000 0.776 119 S HN 1.610 nan 8.310 nan 0.000 0.523 120 G N 0.869 109.705 108.800 0.061 0.000 2.134 120 G HA2 -0.221 3.630 3.960 -0.183 0.000 0.209 120 G HA3 -0.221 3.630 3.960 -0.183 0.000 0.209 120 G C -0.128 174.658 174.900 -0.191 0.000 0.993 120 G CA -0.605 44.445 45.100 -0.084 0.000 0.669 120 G HN 0.401 nan 8.290 nan 0.000 0.519 121 F N 0.754 120.641 119.950 -0.105 0.000 2.379 121 F HA 0.726 5.140 4.527 -0.190 0.000 0.332 121 F C 1.095 176.726 175.800 -0.282 0.000 1.096 121 F CA -0.910 56.995 58.000 -0.158 0.000 1.105 121 F CB 0.990 39.925 39.000 -0.109 0.000 1.189 121 F HN -0.092 nan 8.300 nan 0.000 0.515 122 M N 2.962 122.361 119.600 -0.333 0.000 2.185 122 M HA 0.297 4.668 4.480 -0.183 0.000 0.357 122 M C -0.754 175.318 176.300 -0.381 0.000 1.260 122 M CA -0.299 54.609 55.300 -0.654 0.000 1.124 122 M CB 0.928 32.467 32.600 -1.769 0.000 1.600 122 M HN 0.175 nan 8.290 nan 0.000 0.467 123 V N 5.402 125.158 119.914 -0.264 0.000 2.487 123 V HA 0.487 4.497 4.120 -0.183 0.000 0.298 123 V C -0.051 176.015 176.094 -0.048 0.000 1.028 123 V CA -0.657 61.577 62.300 -0.111 0.000 0.860 123 V CB 2.110 33.856 31.823 -0.129 0.000 0.991 123 V HN 0.679 nan 8.190 nan 0.000 0.427 124 I N 4.380 124.988 120.570 0.064 0.000 2.306 124 I HA 0.597 4.657 4.170 -0.183 0.000 0.288 124 I C 0.498 176.641 176.117 0.042 0.000 1.036 124 I CA -0.224 61.137 61.300 0.102 0.000 1.221 124 I CB 1.320 39.439 38.000 0.198 0.000 1.385 124 I HN 0.696 nan 8.210 nan 0.000 0.472 125 A N 6.320 129.143 122.820 0.004 0.000 2.276 125 A HA 0.580 4.790 4.320 -0.183 0.000 0.316 125 A C -0.449 177.138 177.584 0.004 0.000 1.229 125 A CA -0.388 51.638 52.037 -0.019 0.000 0.851 125 A CB 0.572 19.529 19.000 -0.071 0.000 1.165 125 A HN 0.775 nan 8.150 nan 0.000 0.513 126 C N 3.194 122.496 119.300 0.004 0.000 2.350 126 C HA 0.749 5.100 4.460 -0.183 0.000 0.348 126 C C 0.396 175.373 174.990 -0.021 0.000 1.260 126 C CA -0.417 58.600 59.018 -0.002 0.000 1.966 126 C CB -0.763 26.979 27.740 0.004 0.000 2.380 126 C HN 0.758 nan 8.230 nan 0.000 0.535 127 I N 0.444 121.010 120.570 -0.007 0.000 3.074 127 I HA 1.031 5.092 4.170 -0.183 0.000 0.310 127 I C -0.185 175.949 176.117 0.028 0.000 1.153 127 I CA -0.534 60.782 61.300 0.028 0.000 0.993 127 I CB 2.308 40.339 38.000 0.052 0.000 1.237 127 I HN 0.833 nan 8.210 nan 0.000 0.443 128 G N 2.147 111.007 108.800 0.099 0.000 2.368 128 G HA2 0.314 4.164 3.960 -0.183 0.000 0.303 128 G HA3 0.314 4.164 3.960 -0.183 0.000 0.303 128 G C -1.862 173.139 174.900 0.168 0.000 1.590 128 G CA -0.673 44.455 45.100 0.047 0.000 0.938 128 G HN 1.003 nan 8.290 nan 0.000 0.675 129 E N 0.129 120.425 120.200 0.159 0.000 2.250 129 E HA 0.648 4.888 4.350 -0.183 0.000 0.269 129 E C 0.628 177.238 176.600 0.018 0.000 1.018 129 E CA -0.045 56.449 56.400 0.157 0.000 0.873 129 E CB 1.202 31.035 29.700 0.223 0.000 1.134 129 E HN 0.831 nan 8.360 nan 0.000 0.403 130 T N -0.361 114.091 114.554 -0.170 0.000 2.754 130 T HA 0.095 4.335 4.350 -0.183 0.000 0.286 130 T C 1.374 176.120 174.700 0.077 0.000 0.997 130 T CA -0.440 61.496 62.100 -0.275 0.000 0.982 130 T CB 0.569 69.082 68.868 -0.591 0.000 1.027 130 T HN 0.447 nan 8.240 nan 0.000 0.529 131 L N 0.855 122.128 121.223 0.084 0.000 1.990 131 L HA -0.120 4.110 4.340 -0.183 0.000 0.213 131 L C 2.672 179.499 176.870 -0.070 0.000 1.072 131 L CA 1.998 56.864 54.840 0.043 0.000 0.755 131 L CB -1.343 40.722 42.059 0.010 0.000 0.889 131 L HN 0.774 nan 8.230 nan 0.000 0.432 132 Q N -0.300 119.455 119.800 -0.075 0.000 2.167 132 Q HA -0.166 4.064 4.340 -0.183 0.000 0.202 132 Q C 2.150 178.122 176.000 -0.046 0.000 0.970 132 Q CA 1.829 57.592 55.803 -0.068 0.000 0.855 132 Q CB -0.191 28.510 28.738 -0.062 0.000 0.911 132 Q HN 0.639 nan 8.270 nan 0.000 0.438 133 E N -0.199 119.980 120.200 -0.035 0.000 2.072 133 E HA -0.205 4.035 4.350 -0.183 0.000 0.191 133 E C 1.933 178.554 176.600 0.034 0.000 0.985 133 E CA 0.927 57.333 56.400 0.009 0.000 0.801 133 E CB -0.029 29.687 29.700 0.026 0.000 0.750 133 E HN 0.073 nan 8.360 nan 0.000 0.452 134 R N 1.755 122.285 120.500 0.049 0.000 2.082 134 R HA -0.174 4.056 4.340 -0.183 0.000 0.234 134 R C 1.762 178.025 176.300 -0.062 0.000 1.136 134 R CA 2.007 58.124 56.100 0.029 0.000 0.935 134 R CB -0.400 29.873 30.300 -0.044 0.000 0.842 134 R HN 0.151 nan 8.270 nan 0.000 0.430 135 E N -0.112 120.015 120.200 -0.121 0.000 2.130 135 E HA -0.156 4.084 4.350 -0.183 0.000 0.196 135 E C 1.469 178.032 176.600 -0.061 0.000 0.998 135 E CA 1.665 57.996 56.400 -0.115 0.000 0.806 135 E CB -0.132 29.496 29.700 -0.120 0.000 0.738 135 E HN 0.568 nan 8.360 nan 0.000 0.459 136 S N -0.933 114.745 115.700 -0.037 0.000 2.631 136 S HA 0.227 4.587 4.470 -0.183 0.000 0.217 136 S C 1.447 176.046 174.600 -0.002 0.000 0.958 136 S CA 0.197 58.387 58.200 -0.017 0.000 0.920 136 S CB 0.599 63.793 63.200 -0.010 0.000 0.776 136 S HN 0.375 nan 8.310 nan 0.000 0.517 137 G N 1.942 110.743 108.800 0.002 0.000 2.148 137 G HA2 -0.278 3.572 3.960 -0.183 0.000 0.254 137 G HA3 -0.278 3.572 3.960 -0.183 0.000 0.254 137 G C 0.645 175.564 174.900 0.033 0.000 0.981 137 G CA 0.208 45.318 45.100 0.016 0.000 0.670 137 G HN 0.561 nan 8.290 nan 0.000 0.528 138 R N -0.122 120.402 120.500 0.040 0.000 2.388 138 R HA 0.193 4.423 4.340 -0.183 0.000 0.247 138 R C 2.163 178.508 176.300 0.075 0.000 0.931 138 R CA 0.603 56.734 56.100 0.052 0.000 1.082 138 R CB -0.085 30.243 30.300 0.047 0.000 1.135 138 R HN 0.347 nan 8.270 nan 0.000 0.525 139 T N 1.351 115.961 114.554 0.093 0.000 2.635 139 T HA -0.232 4.008 4.350 -0.183 0.000 0.267 139 T C 2.060 176.819 174.700 0.099 0.000 1.040 139 T CA 1.834 64.014 62.100 0.133 0.000 1.156 139 T CB -0.118 68.853 68.868 0.172 0.000 0.863 139 T HN 0.404 nan 8.240 nan 0.000 0.430 140 A N 0.959 123.818 122.820 0.066 0.000 1.865 140 A HA -0.085 4.125 4.320 -0.183 0.000 0.217 140 A C 2.618 180.221 177.584 0.031 0.000 1.191 140 A CA 1.744 53.805 52.037 0.040 0.000 0.623 140 A CB -1.125 17.898 19.000 0.039 0.000 0.826 140 A HN 0.357 nan 8.150 nan 0.000 0.444 141 V N -0.419 119.520 119.914 0.042 0.000 2.407 141 V HA -0.223 3.787 4.120 -0.183 0.000 0.248 141 V C 2.550 178.664 176.094 0.034 0.000 1.055 141 V CA 1.913 64.235 62.300 0.036 0.000 1.049 141 V CB -0.805 31.044 31.823 0.044 0.000 0.662 141 V HN 0.370 nan 8.190 nan 0.000 0.455 142 V N -0.353 119.598 119.914 0.061 0.000 2.244 142 V HA -0.202 3.808 4.120 -0.183 0.000 0.244 142 V C 2.429 178.560 176.094 0.062 0.000 1.042 142 V CA 1.956 64.308 62.300 0.086 0.000 1.006 142 V CB -0.397 31.509 31.823 0.137 0.000 0.641 142 V HN 0.388 nan 8.190 nan 0.000 0.446 143 V N -0.049 119.906 119.914 0.068 0.000 2.332 143 V HA -0.263 3.747 4.120 -0.183 0.000 0.248 143 V C 2.292 178.326 176.094 -0.099 0.000 1.055 143 V CA 1.979 64.303 62.300 0.040 0.000 1.038 143 V CB -0.585 31.288 31.823 0.084 0.000 0.651 143 V HN 0.444 nan 8.190 nan 0.000 0.450 144 L N -0.502 120.628 121.223 -0.155 0.000 2.141 144 L HA -0.127 4.103 4.340 -0.183 0.000 0.209 144 L C 2.576 179.238 176.870 -0.347 0.000 1.094 144 L CA 1.661 56.276 54.840 -0.376 0.000 0.763 144 L CB -0.961 40.918 42.059 -0.300 0.000 0.908 144 L HN 0.347 nan 8.230 nan 0.000 0.437 145 T N -0.877 113.590 114.554 -0.145 0.000 2.821 145 T HA -0.198 4.042 4.350 -0.183 0.000 0.267 145 T C 1.907 176.548 174.700 -0.097 0.000 1.046 145 T CA 1.182 63.232 62.100 -0.084 0.000 1.139 145 T CB -0.094 68.767 68.868 -0.012 0.000 0.871 145 T HN 0.382 nan 8.240 nan 0.000 0.454 146 Q N 0.136 119.880 119.800 -0.093 0.000 2.046 146 Q HA 0.091 4.321 4.340 -0.183 0.000 0.200 146 Q C 2.318 178.247 176.000 -0.118 0.000 0.975 146 Q CA 1.077 56.834 55.803 -0.077 0.000 0.836 146 Q CB -0.210 28.508 28.738 -0.033 0.000 0.896 146 Q HN 0.464 nan 8.270 nan 0.000 0.428 147 I N 0.211 120.652 120.570 -0.215 0.000 2.439 147 I HA -0.187 3.873 4.170 -0.183 0.000 0.251 147 I C 2.038 177.992 176.117 -0.272 0.000 1.139 147 I CA 0.581 61.736 61.300 -0.241 0.000 1.438 147 I CB -0.040 37.767 38.000 -0.321 0.000 1.085 147 I HN 0.152 nan 8.210 nan 0.000 0.427 148 A N 0.786 123.367 122.820 -0.397 0.000 1.902 148 A HA -0.201 4.009 4.320 -0.183 0.000 0.217 148 A C 2.482 180.120 177.584 0.089 0.000 1.181 148 A CA 1.772 53.775 52.037 -0.057 0.000 0.623 148 A CB -0.989 18.033 19.000 0.037 0.000 0.818 148 A HN 0.524 nan 8.150 nan 0.000 0.443 149 A N -0.030 122.798 122.820 0.013 0.000 1.908 149 A HA -0.122 4.088 4.320 -0.183 0.000 0.218 149 A C 2.133 179.737 177.584 0.033 0.000 1.181 149 A CA 1.605 53.656 52.037 0.024 0.000 0.627 149 A CB -0.647 18.346 19.000 -0.012 0.000 0.818 149 A HN 0.513 nan 8.150 nan 0.000 0.445 150 I N -0.265 120.314 120.570 0.014 0.000 2.163 150 I HA -0.302 3.758 4.170 -0.183 0.000 0.243 150 I C 2.942 179.105 176.117 0.076 0.000 1.085 150 I CA 1.200 62.499 61.300 -0.002 0.000 1.347 150 I CB -0.344 37.626 38.000 -0.050 0.000 1.044 150 I HN 0.359 nan 8.210 nan 0.000 0.408 151 A N 0.334 123.310 122.820 0.260 0.000 2.019 151 A HA -0.241 3.969 4.320 -0.183 0.000 0.219 151 A C 2.359 180.128 177.584 0.309 0.000 1.164 151 A CA 1.575 53.904 52.037 0.486 0.000 0.644 151 A CB -0.517 18.975 19.000 0.821 0.000 0.805 151 A HN 0.370 nan 8.150 nan 0.000 0.449 152 K N -0.504 120.023 120.400 0.211 0.000 2.209 152 K HA -0.115 4.095 4.320 -0.183 0.000 0.204 152 K C 0.933 177.592 176.600 0.098 0.000 1.048 152 K CA 1.143 57.517 56.287 0.145 0.000 0.940 152 K CB 0.028 32.593 32.500 0.108 0.000 0.729 152 K HN 0.164 nan 8.250 nan 0.000 0.451 153 K N 0.402 120.845 120.400 0.071 0.000 2.374 153 K HA 0.200 4.410 4.320 -0.183 0.000 0.196 153 K C 0.169 176.781 176.600 0.020 0.000 1.023 153 K CA 0.151 56.456 56.287 0.030 0.000 1.103 153 K CB 0.410 32.908 32.500 -0.004 0.000 0.848 153 K HN 0.156 nan 8.250 nan 0.000 0.528 154 L N 0.715 121.971 121.223 0.056 0.000 2.319 154 L HA 0.406 4.636 4.340 -0.183 0.000 0.267 154 L C 0.116 177.069 176.870 0.139 0.000 1.011 154 L CA -0.931 53.932 54.840 0.039 0.000 0.818 154 L CB 1.830 43.834 42.059 -0.092 0.000 1.316 154 L HN -0.227 nan 8.230 nan 0.000 0.432 155 K N 0.497 120.969 120.400 0.120 0.000 2.139 155 K HA 0.274 4.484 4.320 -0.183 0.000 0.243 155 K C 0.427 177.179 176.600 0.252 0.000 0.983 155 K CA -0.808 55.570 56.287 0.151 0.000 0.890 155 K CB 2.149 34.700 32.500 0.086 0.000 1.090 155 K HN 0.430 nan 8.250 nan 0.000 0.445 156 K N 1.282 121.808 120.400 0.211 0.000 2.089 156 K HA -0.244 3.966 4.320 -0.183 0.000 0.210 156 K C 1.727 178.491 176.600 0.273 0.000 1.048 156 K CA 1.975 58.398 56.287 0.227 0.000 0.926 156 K CB -0.185 32.356 32.500 0.069 0.000 0.714 156 K HN 0.700 nan 8.250 nan 0.000 0.448 157 A N 1.179 124.097 122.820 0.163 0.000 2.067 157 A HA -0.149 4.061 4.320 -0.183 0.000 0.219 157 A C 1.403 179.060 177.584 0.123 0.000 1.158 157 A CA 1.743 53.852 52.037 0.120 0.000 0.661 157 A CB -0.330 18.710 19.000 0.067 0.000 0.801 157 A HN 0.411 nan 8.150 nan 0.000 0.452 158 D N -1.170 119.303 120.400 0.121 0.000 2.264 158 D HA -0.141 4.389 4.640 -0.183 0.000 0.208 158 D C 1.226 177.500 176.300 -0.043 0.000 0.966 158 D CA 0.717 54.715 54.000 -0.003 0.000 0.864 158 D CB -0.321 40.423 40.800 -0.094 0.000 0.933 158 D HN 0.757 nan 8.370 nan 0.000 0.499 159 W N 1.622 122.925 121.300 0.005 0.000 2.525 159 W HA 0.083 4.760 4.660 0.028 0.000 0.259 159 W C 2.363 178.881 176.519 -0.001 0.000 1.253 159 W CA 0.591 57.942 57.345 0.010 0.000 1.262 159 W CB -0.349 29.126 29.460 0.025 0.000 1.122 159 W HN -0.073 nan 8.180 nan 0.000 0.607 160 A N 0.053 122.970 122.820 0.161 0.000 2.125 160 A HA -0.125 4.086 4.320 -0.183 0.000 0.219 160 A C 1.766 179.350 177.584 -0.001 0.000 1.156 160 A CA 1.220 53.305 52.037 0.080 0.000 0.671 160 A CB -0.245 18.788 19.000 0.056 0.000 0.794 160 A HN -0.001 nan 8.150 nan 0.000 0.459 161 K N -0.519 119.849 120.400 -0.054 0.000 2.399 161 K HA 0.353 4.563 4.320 -0.183 0.000 0.204 161 K C -0.586 175.900 176.600 -0.190 0.000 1.023 161 K CA 0.111 56.310 56.287 -0.148 0.000 1.127 161 K CB 0.568 32.982 32.500 -0.144 0.000 0.856 161 K HN 0.230 nan 8.250 nan 0.000 0.514 162 V N 1.191 121.024 119.914 -0.135 0.000 2.555 162 V HA 0.434 4.444 4.120 -0.183 0.000 0.302 162 V C -0.424 175.657 176.094 -0.022 0.000 1.038 162 V CA -0.967 61.237 62.300 -0.160 0.000 0.887 162 V CB 2.507 34.109 31.823 -0.368 0.000 0.991 162 V HN -0.225 nan 8.190 nan 0.000 0.434 163 V N 5.320 125.231 119.914 -0.005 0.000 2.588 163 V HA 0.514 4.524 4.120 -0.183 0.000 0.304 163 V C -0.615 175.525 176.094 0.078 0.000 1.042 163 V CA -0.575 61.778 62.300 0.088 0.000 0.877 163 V CB 2.092 34.008 31.823 0.155 0.000 0.996 163 V HN 0.587 nan 8.190 nan 0.000 0.425 164 I N 3.760 124.391 120.570 0.102 0.000 2.353 164 I HA 0.615 4.675 4.170 -0.183 0.000 0.293 164 I C 0.484 176.640 176.117 0.065 0.000 0.992 164 I CA -0.285 61.062 61.300 0.078 0.000 1.268 164 I CB 1.565 39.623 38.000 0.097 0.000 1.387 164 I HN 0.718 nan 8.210 nan 0.000 0.478 165 A N 7.180 130.034 122.820 0.057 0.000 2.267 165 A HA 0.401 4.611 4.320 -0.183 0.000 0.315 165 A C -1.051 176.552 177.584 0.031 0.000 1.297 165 A CA -0.489 51.580 52.037 0.053 0.000 0.865 165 A CB 0.326 19.363 19.000 0.061 0.000 1.165 165 A HN 0.573 nan 8.150 nan 0.000 0.513 166 Y N 2.125 122.365 120.300 -0.100 0.000 2.350 166 Y HA 0.483 4.920 4.550 -0.188 0.000 0.340 166 Y C -0.117 175.706 175.900 -0.129 0.000 1.006 166 Y CA -0.212 57.831 58.100 -0.094 0.000 1.166 166 Y CB 0.775 39.158 38.460 -0.127 0.000 1.168 166 Y HN 0.672 nan 8.280 nan 0.000 0.502 167 E N 8.694 128.368 120.200 -0.877 0.000 2.316 167 E HA 0.256 4.496 4.350 -0.183 0.000 0.254 167 E C -2.802 173.259 176.600 -0.898 0.000 0.902 167 E CA -2.279 53.608 56.400 -0.855 0.000 0.801 167 E CB 1.600 30.997 29.700 -0.505 0.000 1.270 167 E HN 0.477 nan 8.360 nan 0.000 0.414 168 P HA -0.025 nan 4.420 nan 0.000 0.271 168 P C 0.938 177.741 177.300 -0.829 0.000 1.220 168 P CA -0.090 62.443 63.100 -0.945 0.000 0.768 168 P CB 0.982 31.801 31.700 -1.468 0.000 0.848 169 V N 3.982 123.593 119.914 -0.504 0.000 2.407 169 V HA -0.192 3.818 4.120 -0.183 0.000 0.248 169 V C 1.862 177.809 176.094 -0.244 0.000 1.055 169 V CA 1.617 63.732 62.300 -0.308 0.000 1.049 169 V CB -1.327 30.340 31.823 -0.261 0.000 0.662 169 V HN 0.740 nan 8.190 nan 0.000 0.455 170 W N 0.597 121.838 121.300 -0.098 0.000 2.721 170 W HA 0.161 4.712 4.660 -0.182 0.000 0.245 170 W C 1.649 178.158 176.519 -0.017 0.000 1.276 170 W CA 0.747 58.059 57.345 -0.056 0.000 1.342 170 W CB -0.703 28.731 29.460 -0.044 0.000 1.135 170 W HN 0.324 nan 8.180 nan 0.000 0.654 171 A N 0.695 123.238 122.820 -0.460 0.000 2.343 171 A HA 0.280 4.490 4.320 -0.183 0.000 0.223 171 A C 0.738 178.221 177.584 -0.168 0.000 1.214 171 A CA -0.280 51.574 52.037 -0.304 0.000 0.900 171 A CB -0.348 18.313 19.000 -0.565 0.000 0.942 171 A HN 0.177 nan 8.150 nan 0.000 0.507 172 I N 0.950 121.417 120.570 -0.173 0.000 2.308 172 I HA 0.340 4.400 4.170 -0.183 0.000 0.293 172 I C 1.390 177.496 176.117 -0.018 0.000 1.078 172 I CA 0.638 61.881 61.300 -0.095 0.000 1.292 172 I CB 0.387 38.321 38.000 -0.109 0.000 1.423 172 I HN 0.407 nan 8.210 nan 0.000 0.493 173 G N 4.184 112.985 108.800 0.003 0.000 2.153 173 G HA2 -0.318 3.532 3.960 -0.183 0.000 0.252 173 G HA3 -0.318 3.532 3.960 -0.183 0.000 0.252 173 G C 0.700 175.616 174.900 0.026 0.000 0.994 173 G CA 0.713 45.823 45.100 0.017 0.000 0.698 173 G HN 0.696 nan 8.290 nan 0.000 0.521 174 T N -3.121 111.456 114.554 0.037 0.000 3.023 174 T HA 0.462 4.702 4.350 -0.183 0.000 0.253 174 T C 2.247 176.987 174.700 0.065 0.000 1.038 174 T CA 1.369 63.504 62.100 0.058 0.000 0.962 174 T CB 0.617 69.540 68.868 0.092 0.000 1.018 174 T HN 2.073 nan 8.240 nan 0.000 0.521 175 G N 1.820 110.655 108.800 0.059 0.000 2.166 175 G HA2 -0.311 3.539 3.960 -0.183 0.000 0.260 175 G HA3 -0.311 3.539 3.960 -0.183 0.000 0.260 175 G C -0.008 174.946 174.900 0.089 0.000 0.986 175 G CA 0.513 45.650 45.100 0.062 0.000 0.683 175 G HN 0.811 nan 8.290 nan 0.000 0.527 176 K N 0.572 121.048 120.400 0.127 0.000 2.478 176 K HA 0.601 4.811 4.320 -0.183 0.000 0.236 176 K C 0.385 177.128 176.600 0.238 0.000 1.021 176 K CA -0.704 55.700 56.287 0.195 0.000 1.010 176 K CB 1.159 33.816 32.500 0.261 0.000 1.331 176 K HN 0.182 nan 8.250 nan 0.000 0.470 177 V N 3.138 123.168 119.914 0.195 0.000 3.003 177 V HA 0.455 4.465 4.120 -0.183 0.000 0.305 177 V C 0.056 176.312 176.094 0.271 0.000 1.078 177 V CA -0.143 62.281 62.300 0.206 0.000 1.083 177 V CB 1.091 33.003 31.823 0.147 0.000 1.039 177 V HN 0.889 nan 8.190 nan 0.000 0.481 178 A N 3.952 126.921 122.820 0.248 0.000 2.425 178 A HA 0.534 4.744 4.320 -0.183 0.000 0.249 178 A C 0.588 178.227 177.584 0.093 0.000 1.084 178 A CA 0.341 52.547 52.037 0.281 0.000 0.781 178 A CB 0.075 19.233 19.000 0.263 0.000 1.019 178 A HN 1.320 nan 8.150 nan 0.000 0.490 179 T N 0.338 114.968 114.554 0.127 0.000 2.856 179 T HA 0.287 4.527 4.350 -0.183 0.000 0.306 179 T C -1.798 172.892 174.700 -0.016 0.000 1.062 179 T CA -0.896 61.231 62.100 0.046 0.000 1.083 179 T CB 0.427 69.329 68.868 0.057 0.000 0.984 179 T HN 0.350 nan 8.240 nan 0.000 0.542 180 P HA -0.088 nan 4.420 nan 0.000 0.218 180 P C 1.513 178.779 177.300 -0.056 0.000 1.148 180 P CA 1.029 64.086 63.100 -0.071 0.000 0.822 180 P CB 0.042 31.715 31.700 -0.044 0.000 0.784 181 Q N -0.692 119.098 119.800 -0.017 0.000 2.083 181 Q HA -0.122 4.108 4.340 -0.183 0.000 0.198 181 Q C 2.311 178.323 176.000 0.020 0.000 0.969 181 Q CA 1.470 57.271 55.803 -0.003 0.000 0.838 181 Q CB -0.855 27.887 28.738 0.008 0.000 0.900 181 Q HN 0.380 nan 8.270 nan 0.000 0.436 182 Q N -0.255 119.581 119.800 0.059 0.000 2.050 182 Q HA -0.112 4.118 4.340 -0.183 0.000 0.202 182 Q C 2.085 178.164 176.000 0.132 0.000 0.980 182 Q CA 1.357 57.239 55.803 0.131 0.000 0.840 182 Q CB -0.273 28.609 28.738 0.240 0.000 0.898 182 Q HN 0.431 nan 8.270 nan 0.000 0.424 183 A N 0.875 123.731 122.820 0.060 0.000 1.877 183 A HA -0.290 3.920 4.320 -0.183 0.000 0.216 183 A C 2.061 179.601 177.584 -0.074 0.000 1.186 183 A CA 1.824 53.870 52.037 0.015 0.000 0.620 183 A CB -0.681 18.130 19.000 -0.316 0.000 0.822 183 A HN 0.305 nan 8.150 nan 0.000 0.443 184 Q N 0.237 119.969 119.800 -0.114 0.000 2.096 184 Q HA -0.201 4.029 4.340 -0.183 0.000 0.204 184 Q C 1.797 177.789 176.000 -0.013 0.000 0.982 184 Q CA 2.432 58.179 55.803 -0.093 0.000 0.850 184 Q CB -0.479 28.212 28.738 -0.079 0.000 0.901 184 Q HN 0.753 nan 8.270 nan 0.000 0.422 185 E N -0.399 119.801 120.200 0.001 0.000 2.077 185 E HA -0.183 4.057 4.350 -0.183 0.000 0.193 185 E C 1.902 178.496 176.600 -0.011 0.000 0.989 185 E CA 0.975 57.380 56.400 0.008 0.000 0.800 185 E CB -0.259 29.455 29.700 0.022 0.000 0.746 185 E HN 0.516 nan 8.360 nan 0.000 0.452 186 A N 1.229 124.020 122.820 -0.049 0.000 1.877 186 A HA -0.213 3.997 4.320 -0.183 0.000 0.216 186 A C 1.847 179.332 177.584 -0.166 0.000 1.186 186 A CA 1.441 53.330 52.037 -0.247 0.000 0.620 186 A CB -0.866 17.681 19.000 -0.755 0.000 0.822 186 A HN 0.323 nan 8.150 nan 0.000 0.443 187 H N -0.810 118.144 119.070 -0.193 0.000 2.353 187 H HA -0.070 4.379 4.556 -0.177 0.000 0.300 187 H C 2.542 177.842 175.328 -0.047 0.000 1.090 187 H CA 0.987 56.984 56.048 -0.085 0.000 1.327 187 H CB -0.031 29.719 29.762 -0.020 0.000 1.383 187 H HN 0.570 nan 8.280 nan 0.000 0.508 188 A N 1.250 124.119 122.820 0.082 0.000 1.933 188 A HA -0.136 4.074 4.320 -0.183 0.000 0.218 188 A C 2.424 180.029 177.584 0.036 0.000 1.175 188 A CA 1.119 53.182 52.037 0.044 0.000 0.628 188 A CB -0.643 18.372 19.000 0.025 0.000 0.814 188 A HN 0.315 nan 8.150 nan 0.000 0.444 189 L N -0.095 121.139 121.223 0.019 0.000 2.046 189 L HA -0.115 4.115 4.340 -0.183 0.000 0.208 189 L C 2.217 179.124 176.870 0.062 0.000 1.077 189 L CA 1.812 56.671 54.840 0.031 0.000 0.747 189 L CB -0.334 41.724 42.059 -0.001 0.000 0.896 189 L HN 0.427 nan 8.230 nan 0.000 0.432 190 I N -0.690 119.888 120.570 0.014 0.000 2.179 190 I HA -0.288 3.772 4.170 -0.183 0.000 0.242 190 I C 2.773 178.966 176.117 0.128 0.000 1.088 190 I CA 1.557 62.883 61.300 0.044 0.000 1.357 190 I CB -0.429 37.548 38.000 -0.038 0.000 1.051 190 I HN 0.264 nan 8.210 nan 0.000 0.409 191 R N 0.435 120.983 120.500 0.080 0.000 2.081 191 R HA -0.189 4.041 4.340 -0.183 0.000 0.235 191 R C 2.562 178.899 176.300 0.062 0.000 1.131 191 R CA 1.788 57.930 56.100 0.070 0.000 0.960 191 R CB -0.237 30.093 30.300 0.049 0.000 0.856 191 R HN 0.260 nan 8.270 nan 0.000 0.436 192 S N -0.368 115.372 115.700 0.068 0.000 2.370 192 S HA -0.210 4.150 4.470 -0.183 0.000 0.226 192 S C 1.587 176.227 174.600 0.067 0.000 1.033 192 S CA 1.428 59.657 58.200 0.049 0.000 1.011 192 S CB -0.398 62.832 63.200 0.050 0.000 0.852 192 S HN 0.627 nan 8.310 nan 0.000 0.457 193 W N 1.506 122.779 121.300 -0.046 0.000 2.358 193 W HA -0.081 4.444 4.660 -0.225 0.000 0.303 193 W C 1.966 178.429 176.519 -0.093 0.000 1.208 193 W CA 1.425 58.740 57.345 -0.050 0.000 1.274 193 W CB -0.442 29.003 29.460 -0.025 0.000 1.138 193 W HN 0.111 nan 8.180 nan 0.000 0.515 194 V N -0.080 119.953 119.914 0.197 0.000 2.358 194 V HA -0.311 3.699 4.120 -0.183 0.000 0.246 194 V C 2.450 178.372 176.094 -0.288 0.000 1.047 194 V CA 2.110 64.361 62.300 -0.082 0.000 1.035 194 V CB -1.276 30.517 31.823 -0.049 0.000 0.658 194 V HN 0.303 nan 8.190 nan 0.000 0.452 195 S N -0.552 115.043 115.700 -0.175 0.000 2.348 195 S HA -0.239 4.121 4.470 -0.183 0.000 0.221 195 S C 2.362 176.822 174.600 -0.234 0.000 1.033 195 S CA 2.224 60.319 58.200 -0.175 0.000 1.010 195 S CB -0.400 62.739 63.200 -0.102 0.000 0.891 195 S HN 0.600 nan 8.310 nan 0.000 0.442 196 S N 0.316 115.859 115.700 -0.262 0.000 2.356 196 S HA -0.043 4.317 4.470 -0.183 0.000 0.223 196 S C 1.847 176.206 174.600 -0.402 0.000 1.032 196 S CA 1.104 59.130 58.200 -0.290 0.000 1.005 196 S CB -0.285 62.754 63.200 -0.269 0.000 0.867 196 S HN 0.425 nan 8.310 nan 0.000 0.449 197 K N 0.357 120.362 120.400 -0.659 0.000 2.284 197 K HA 0.274 4.484 4.320 -0.183 0.000 0.198 197 K C 1.791 178.072 176.600 -0.531 0.000 1.048 197 K CA 0.454 56.305 56.287 -0.727 0.000 0.987 197 K CB -0.079 31.589 32.500 -1.388 0.000 0.800 197 K HN 0.428 nan 8.250 nan 0.000 0.486 198 I N -0.956 119.291 120.570 -0.539 0.000 3.194 198 I HA 0.203 4.263 4.170 -0.183 0.000 0.271 198 I C 0.841 176.757 176.117 -0.334 0.000 1.150 198 I CA 0.472 61.494 61.300 -0.463 0.000 1.440 198 I CB -0.196 37.350 38.000 -0.756 0.000 1.276 198 I HN 0.070 nan 8.210 nan 0.000 0.457 199 G N 0.266 108.880 108.800 -0.309 0.000 2.322 199 G HA2 0.311 4.161 3.960 -0.183 0.000 0.289 199 G HA3 0.311 4.161 3.960 -0.183 0.000 0.289 199 G C 0.185 174.980 174.900 -0.174 0.000 1.687 199 G CA -0.169 44.807 45.100 -0.206 0.000 0.944 199 G HN 0.168 nan 8.290 nan 0.000 0.718 200 A N 0.572 123.319 122.820 -0.123 0.000 2.066 200 A HA 0.121 4.331 4.320 -0.183 0.000 0.218 200 A C 2.060 179.603 177.584 -0.069 0.000 1.157 200 A CA 2.390 54.372 52.037 -0.090 0.000 0.670 200 A CB -0.375 18.584 19.000 -0.070 0.000 0.804 200 A HN 0.925 nan 8.150 nan 0.000 0.453 201 D N 0.226 120.586 120.400 -0.066 0.000 2.084 201 D HA -0.123 4.407 4.640 -0.183 0.000 0.196 201 D C 1.760 178.037 176.300 -0.038 0.000 0.985 201 D CA 1.503 55.478 54.000 -0.041 0.000 0.826 201 D CB -1.177 39.603 40.800 -0.033 0.000 0.978 201 D HN 0.188 nan 8.370 nan 0.000 0.456 202 V N 1.434 121.304 119.914 -0.072 0.000 2.332 202 V HA -0.222 3.788 4.120 -0.183 0.000 0.248 202 V C 2.802 178.860 176.094 -0.061 0.000 1.055 202 V CA 2.020 64.276 62.300 -0.073 0.000 1.038 202 V CB -1.017 30.678 31.823 -0.213 0.000 0.651 202 V HN 0.395 nan 8.190 nan 0.000 0.450 203 A N 0.340 123.101 122.820 -0.098 0.000 1.933 203 A HA -0.091 4.119 4.320 -0.183 0.000 0.218 203 A C 2.387 179.966 177.584 -0.009 0.000 1.175 203 A CA 1.876 53.878 52.037 -0.059 0.000 0.628 203 A CB -1.084 17.872 19.000 -0.074 0.000 0.814 203 A HN 0.547 nan 8.150 nan 0.000 0.444 204 G N -0.809 107.985 108.800 -0.010 0.000 2.422 204 G HA2 -0.115 3.735 3.960 -0.183 0.000 0.218 204 G HA3 -0.115 3.735 3.960 -0.183 0.000 0.218 204 G C 1.326 176.243 174.900 0.029 0.000 1.140 204 G CA 0.857 45.961 45.100 0.007 0.000 0.775 204 G HN 0.508 nan 8.290 nan 0.000 0.545 205 E N -0.434 119.789 120.200 0.040 0.000 2.400 205 E HA 0.093 4.333 4.350 -0.183 0.000 0.195 205 E C 0.580 177.235 176.600 0.091 0.000 1.012 205 E CA -0.482 55.956 56.400 0.063 0.000 0.875 205 E CB 0.066 29.805 29.700 0.065 0.000 0.859 205 E HN 0.314 nan 8.360 nan 0.000 0.498 206 L N 2.603 123.886 121.223 0.100 0.000 2.534 206 L HA 0.011 4.241 4.340 -0.183 0.000 0.271 206 L C -0.131 176.816 176.870 0.128 0.000 1.178 206 L CA 0.200 55.126 54.840 0.144 0.000 0.907 206 L CB 0.167 42.323 42.059 0.161 0.000 1.164 206 L HN -0.279 nan 8.230 nan 0.000 0.482 207 R N 5.769 126.353 120.500 0.140 0.000 2.316 207 R HA 0.456 4.686 4.340 -0.183 0.000 0.314 207 R C -0.697 175.680 176.300 0.128 0.000 1.069 207 R CA 0.221 56.401 56.100 0.134 0.000 0.959 207 R CB 0.259 30.649 30.300 0.150 0.000 0.987 207 R HN 0.611 nan 8.270 nan 0.000 0.446 208 I N 5.473 126.111 120.570 0.114 0.000 2.382 208 I HA 0.272 4.332 4.170 -0.183 0.000 0.285 208 I C -0.387 175.813 176.117 0.139 0.000 1.007 208 I CA -0.567 60.770 61.300 0.062 0.000 1.142 208 I CB 0.938 38.920 38.000 -0.030 0.000 1.289 208 I HN 0.291 nan 8.210 nan 0.000 0.453 209 L N 5.763 127.065 121.223 0.131 0.000 2.334 209 L HA 0.444 4.674 4.340 -0.183 0.000 0.275 209 L C -0.717 176.365 176.870 0.352 0.000 1.036 209 L CA -0.928 54.033 54.840 0.201 0.000 0.807 209 L CB 1.495 43.639 42.059 0.142 0.000 1.231 209 L HN 0.457 nan 8.230 nan 0.000 0.438 210 Y N 0.741 121.217 120.300 0.294 0.000 2.342 210 Y HA 0.672 5.113 4.550 -0.183 0.000 0.334 210 Y C 0.124 176.212 175.900 0.315 0.000 1.067 210 Y CA -0.460 57.874 58.100 0.390 0.000 1.128 210 Y CB 1.778 40.440 38.460 0.338 0.000 1.200 210 Y HN 0.531 nan 8.280 nan 0.000 0.464 211 G N 1.632 109.928 108.800 -0.840 0.000 2.612 211 G HA2 0.550 4.400 3.960 -0.183 0.000 0.298 211 G HA3 0.550 4.400 3.960 -0.183 0.000 0.298 211 G C -0.720 173.610 174.900 -0.950 0.000 1.336 211 G CA -0.719 44.020 45.100 -0.602 0.000 0.953 211 G HN 1.408 nan 8.290 nan 0.000 0.482 212 G N -0.433 108.129 108.800 -0.397 0.000 2.421 212 G HA2 0.395 4.245 3.960 -0.183 0.000 0.360 212 G HA3 0.395 4.245 3.960 -0.183 0.000 0.360 212 G C 0.337 175.250 174.900 0.021 0.000 1.219 212 G CA 0.231 45.181 45.100 -0.250 0.000 1.257 212 G HN 1.846 nan 8.290 nan 0.000 0.609 213 S N -2.064 113.658 115.700 0.035 0.000 3.586 213 S HA -0.218 4.142 4.470 -0.183 0.000 0.309 213 S C 0.961 175.624 174.600 0.106 0.000 1.195 213 S CA 0.690 58.933 58.200 0.072 0.000 0.895 213 S CB -1.437 61.811 63.200 0.079 0.000 0.983 213 S HN 1.809 nan 8.310 nan 0.000 0.563 214 V N 3.487 123.476 119.914 0.125 0.000 2.585 214 V HA 0.257 4.267 4.120 -0.183 0.000 0.296 214 V C 0.864 176.947 176.094 -0.018 0.000 1.035 214 V CA 0.297 62.635 62.300 0.063 0.000 1.084 214 V CB 0.534 32.383 31.823 0.042 0.000 0.953 214 V HN 0.708 nan 8.190 nan 0.000 0.483 215 N N 3.190 121.853 118.700 -0.062 0.000 2.966 215 N HA 0.417 5.048 4.740 -0.183 0.000 0.314 215 N C 0.995 176.427 175.510 -0.130 0.000 1.397 215 N CA -0.284 52.725 53.050 -0.068 0.000 0.776 215 N CB 1.944 40.415 38.487 -0.027 0.000 1.576 215 N HN 0.428 nan 8.380 nan 0.000 0.592 216 G N 0.355 109.096 108.800 -0.099 0.000 2.421 216 G HA2 -0.294 3.556 3.960 -0.183 0.000 0.216 216 G HA3 -0.294 3.556 3.960 -0.183 0.000 0.216 216 G C 1.328 176.167 174.900 -0.102 0.000 1.171 216 G CA 1.215 46.245 45.100 -0.117 0.000 0.775 216 G HN 0.734 nan 8.290 nan 0.000 0.543 217 K N 1.565 121.926 120.400 -0.064 0.000 2.002 217 K HA -0.124 4.086 4.320 -0.183 0.000 0.209 217 K C 2.189 178.763 176.600 -0.044 0.000 1.048 217 K CA 1.635 57.897 56.287 -0.043 0.000 0.930 217 K CB -0.565 31.920 32.500 -0.025 0.000 0.714 217 K HN 0.425 nan 8.250 nan 0.000 0.438 218 N N 1.684 120.354 118.700 -0.049 0.000 2.309 218 N HA -0.106 4.524 4.740 -0.183 0.000 0.182 218 N C 1.755 177.226 175.510 -0.065 0.000 1.018 218 N CA 1.483 54.509 53.050 -0.040 0.000 0.876 218 N CB -0.372 38.103 38.487 -0.020 0.000 0.972 218 N HN 0.289 nan 8.380 nan 0.000 0.434 219 A N 1.160 123.874 122.820 -0.177 0.000 1.877 219 A HA -0.065 4.145 4.320 -0.183 0.000 0.216 219 A C 2.325 179.898 177.584 -0.017 0.000 1.186 219 A CA 1.103 52.915 52.037 -0.375 0.000 0.620 219 A CB -0.524 18.024 19.000 -0.754 0.000 0.822 219 A HN 0.264 nan 8.150 nan 0.000 0.443 220 R N -0.825 119.665 120.500 -0.017 0.000 2.091 220 R HA -0.115 4.115 4.340 -0.183 0.000 0.238 220 R C 2.247 178.621 176.300 0.123 0.000 1.136 220 R CA 1.934 58.075 56.100 0.068 0.000 0.959 220 R CB -0.969 29.337 30.300 0.010 0.000 0.856 220 R HN 0.562 nan 8.270 nan 0.000 0.437 221 T N 1.776 116.373 114.554 0.071 0.000 2.777 221 T HA -0.061 4.180 4.350 -0.183 0.000 0.266 221 T C 1.993 176.741 174.700 0.080 0.000 1.040 221 T CA 0.913 63.048 62.100 0.058 0.000 1.141 221 T CB -0.138 68.743 68.868 0.022 0.000 0.868 221 T HN 0.124 nan 8.240 nan 0.000 0.444 222 L N -0.367 120.930 121.223 0.123 0.000 2.083 222 L HA -0.084 4.146 4.340 -0.183 0.000 0.209 222 L C 2.329 179.293 176.870 0.157 0.000 1.083 222 L CA 1.333 56.246 54.840 0.121 0.000 0.752 222 L CB -0.501 41.683 42.059 0.208 0.000 0.899 222 L HN 0.253 nan 8.230 nan 0.000 0.433 223 Y N 0.603 121.033 120.300 0.217 0.000 2.403 223 Y HA -0.220 4.219 4.550 -0.185 0.000 0.291 223 Y C 2.502 178.415 175.900 0.022 0.000 1.143 223 Y CA 1.068 59.231 58.100 0.106 0.000 1.257 223 Y CB 0.003 38.579 38.460 0.192 0.000 0.984 223 Y HN 0.228 nan 8.280 nan 0.000 0.550 224 Q N 0.145 119.969 119.800 0.041 0.000 2.364 224 Q HA -0.084 4.146 4.340 -0.183 0.000 0.207 224 Q C 0.405 176.336 176.000 -0.116 0.000 0.970 224 Q CA 0.668 56.450 55.803 -0.035 0.000 0.888 224 Q CB -0.344 28.404 28.738 0.016 0.000 0.951 224 Q HN 0.484 nan 8.270 nan 0.000 0.469 225 Q N 0.607 120.323 119.800 -0.141 0.000 2.392 225 Q HA 0.031 4.261 4.340 -0.183 0.000 0.262 225 Q C 1.124 177.010 176.000 -0.190 0.000 1.003 225 Q CA 0.125 55.838 55.803 -0.149 0.000 0.888 225 Q CB 0.693 29.337 28.738 -0.157 0.000 1.260 225 Q HN 0.203 nan 8.270 nan 0.000 0.435 226 R N 1.927 122.350 120.500 -0.129 0.000 2.091 226 R HA -0.154 4.076 4.340 -0.183 0.000 0.238 226 R C 0.062 176.295 176.300 -0.111 0.000 1.136 226 R CA 1.696 57.730 56.100 -0.110 0.000 0.959 226 R CB 0.361 30.624 30.300 -0.063 0.000 0.856 226 R HN 0.585 nan 8.270 nan 0.000 0.437 227 D N 0.101 120.447 120.400 -0.089 0.000 2.402 227 D HA 0.091 4.621 4.640 -0.183 0.000 0.216 227 D C -0.640 175.682 176.300 0.037 0.000 1.128 227 D CA 0.038 54.032 54.000 -0.010 0.000 0.833 227 D CB 1.026 41.861 40.800 0.058 0.000 0.971 227 D HN -0.009 nan 8.370 nan 0.000 0.503 228 V N 1.489 121.315 119.914 -0.147 0.000 2.432 228 V HA 0.171 4.181 4.120 -0.183 0.000 0.275 228 V C 0.652 176.629 176.094 -0.196 0.000 1.043 228 V CA -0.284 61.911 62.300 -0.174 0.000 0.925 228 V CB 1.310 32.924 31.823 -0.350 0.000 0.985 228 V HN 0.020 nan 8.190 nan 0.000 0.466 229 N N 3.227 121.929 118.700 0.004 0.000 2.235 229 N HA 0.519 5.149 4.740 -0.183 0.000 0.231 229 N C 0.441 176.055 175.510 0.174 0.000 1.177 229 N CA 0.336 53.446 53.050 0.099 0.000 0.874 229 N CB 1.101 39.656 38.487 0.112 0.000 1.097 229 N HN 0.940 nan 8.380 nan 0.000 0.518 230 G N 0.246 109.019 108.800 -0.046 0.000 2.278 230 G HA2 0.081 3.931 3.960 -0.183 0.000 0.265 230 G HA3 0.081 3.931 3.960 -0.183 0.000 0.265 230 G C -1.923 172.562 174.900 -0.691 0.000 1.329 230 G CA -1.001 43.919 45.100 -0.301 0.000 1.017 230 G HN 0.035 nan 8.290 nan 0.000 0.472 231 F N -0.914 119.158 119.950 0.204 0.000 2.613 231 F HA 0.767 5.186 4.527 -0.181 0.000 0.310 231 F C -0.393 175.512 175.800 0.175 0.000 1.085 231 F CA -0.833 57.293 58.000 0.210 0.000 0.945 231 F CB 2.248 41.362 39.000 0.190 0.000 1.298 231 F HN 0.524 nan 8.300 nan 0.000 0.455 232 L N 2.388 123.810 121.223 0.332 0.000 2.325 232 L HA 0.949 5.179 4.340 -0.183 0.000 0.281 232 L C -0.765 176.215 176.870 0.183 0.000 1.004 232 L CA -0.279 54.689 54.840 0.213 0.000 0.823 232 L CB 0.828 42.968 42.059 0.134 0.000 1.236 232 L HN 0.790 nan 8.230 nan 0.000 0.415 233 A N 2.976 125.890 122.820 0.156 0.000 2.567 233 A HA 0.888 5.098 4.320 -0.183 0.000 0.289 233 A C -0.188 177.398 177.584 0.003 0.000 1.177 233 A CA -0.241 51.864 52.037 0.112 0.000 0.694 233 A CB 0.436 19.553 19.000 0.194 0.000 1.292 233 A HN 0.902 nan 8.150 nan 0.000 0.425 239 K N 2.035 122.428 120.400 -0.011 0.000 2.439 239 K HA 0.780 4.990 4.320 -0.183 0.000 0.260 239 K C -2.641 174.034 176.600 0.125 0.000 1.032 239 K CA -1.782 54.506 56.287 0.001 0.000 0.882 239 K CB 1.267 33.763 32.500 -0.008 0.000 1.420 239 K HN -0.096 nan 8.250 nan 0.000 0.455 240 P HA -0.228 nan 4.420 nan 0.000 0.218 240 P C 0.758 178.167 177.300 0.180 0.000 1.148 240 P CA 1.410 64.570 63.100 0.101 0.000 0.822 240 P CB 0.026 31.740 31.700 0.022 0.000 0.784 241 E N -1.350 118.930 120.200 0.134 0.000 2.516 241 E HA -0.156 4.084 4.350 -0.183 0.000 0.199 241 E C 1.517 178.203 176.600 0.143 0.000 1.069 241 E CA 0.074 56.538 56.400 0.106 0.000 0.876 241 E CB -1.073 28.656 29.700 0.050 0.000 0.843 241 E HN 0.146 nan 8.360 nan 0.000 0.530 242 F N 1.754 121.753 119.950 0.082 0.000 2.202 242 F HA -0.179 4.237 4.527 -0.185 0.000 0.301 242 F C 1.825 177.623 175.800 -0.003 0.000 1.082 242 F CA 1.026 59.048 58.000 0.037 0.000 1.313 242 F CB -0.089 38.960 39.000 0.081 0.000 1.024 242 F HN -0.096 nan 8.300 nan 0.000 0.495 243 V N 0.292 120.245 119.914 0.065 0.000 2.407 243 V HA -0.298 3.712 4.120 -0.183 0.000 0.248 243 V C 2.058 178.076 176.094 -0.126 0.000 1.055 243 V CA 2.201 64.473 62.300 -0.047 0.000 1.049 243 V CB -0.658 31.241 31.823 0.126 0.000 0.662 243 V HN 0.294 nan 8.190 nan 0.000 0.455 244 D N -0.147 120.202 120.400 -0.084 0.000 2.149 244 D HA -0.051 4.480 4.640 -0.183 0.000 0.201 244 D C 2.123 178.318 176.300 -0.175 0.000 0.972 244 D CA 1.082 55.022 54.000 -0.100 0.000 0.835 244 D CB -0.014 40.749 40.800 -0.062 0.000 0.966 244 D HN 0.394 nan 8.370 nan 0.000 0.476 245 I N 0.964 121.389 120.570 -0.242 0.000 2.179 245 I HA -0.232 3.828 4.170 -0.183 0.000 0.242 245 I C 2.460 178.383 176.117 -0.323 0.000 1.088 245 I CA 0.749 61.854 61.300 -0.324 0.000 1.357 245 I CB -0.195 37.626 38.000 -0.298 0.000 1.051 245 I HN -0.070 nan 8.210 nan 0.000 0.409 246 I N 0.901 121.171 120.570 -0.499 0.000 2.151 246 I HA -0.339 3.721 4.170 -0.183 0.000 0.243 246 I C 2.443 178.474 176.117 -0.143 0.000 1.080 246 I CA 1.685 62.740 61.300 -0.408 0.000 1.339 246 I CB -0.387 37.290 38.000 -0.538 0.000 1.039 246 I HN 0.180 nan 8.210 nan 0.000 0.409 247 K N 0.667 120.993 120.400 -0.123 0.000 2.211 247 K HA -0.072 4.138 4.320 -0.183 0.000 0.203 247 K C 2.011 178.536 176.600 -0.124 0.000 1.050 247 K CA 1.225 57.479 56.287 -0.054 0.000 0.945 247 K CB -0.192 32.274 32.500 -0.057 0.000 0.732 247 K HN 0.325 nan 8.250 nan 0.000 0.451 248 A N 1.410 124.149 122.820 -0.135 0.000 2.209 248 A HA -0.058 4.152 4.320 -0.183 0.000 0.212 248 A C 1.474 178.939 177.584 -0.197 0.000 1.158 248 A CA 1.061 53.027 52.037 -0.118 0.000 0.742 248 A CB -0.572 18.360 19.000 -0.114 0.000 0.790 248 A HN 0.345 nan 8.150 nan 0.000 0.472 249 T N -0.402 113.958 114.554 -0.323 0.000 3.467 249 T HA 0.404 4.644 4.350 -0.183 0.000 0.232 249 T C 0.038 174.180 174.700 -0.930 0.000 0.876 249 T CA -0.135 61.460 62.100 -0.842 0.000 0.939 249 T CB -1.000 67.641 68.868 -0.378 0.000 1.165 249 T HN 0.736 nan 8.240 nan 0.000 0.615 250 Q N 0.000 119.407 119.800 -0.656 0.000 2.315 250 Q HA 0.000 4.230 4.340 -0.183 0.000 0.214 250 Q CA 0.000 55.627 55.803 -0.294 0.000 1.022 250 Q CB 0.000 28.400 28.738 -0.563 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481