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 2iqq_1_A DATA FIRST_RESID 14 DATA SEQUENCE SSHTVGPXLA ANAFLQLLEQ KNLFDKTQRV KVELYGSLAL TGKGHGTDKA DATA SEQUENCE ILNGLENKAP ETVDPASXIP RXHEILDSNL LNLAGKKEIP FHEATDFLFL DATA SEQUENCE QKELLPKHSN GXRFSAFDGN ANLLIEQVYY SIGGGFITTE EDFDK 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.698 174.600 0.164 0.000 1.055 14 S CA 0.000 58.261 58.200 0.101 0.000 1.107 14 S CB 0.000 63.257 63.200 0.095 0.000 0.593 15 S N 1.744 117.570 115.700 0.209 0.000 3.009 15 S HA 0.114 4.585 4.470 0.001 0.000 0.243 15 S C 0.296 175.033 174.600 0.229 0.000 1.012 15 S CA 0.697 59.008 58.200 0.184 0.000 1.113 15 S CB -0.627 62.653 63.200 0.133 0.000 0.827 15 S HN 0.569 nan 8.310 nan 0.000 0.495 16 H N 0.175 119.293 119.070 0.081 0.000 2.885 16 H HA 0.213 4.770 4.556 0.001 0.000 0.260 16 H C 2.060 177.446 175.328 0.096 0.000 0.985 16 H CA 1.112 57.218 56.048 0.097 0.000 1.210 16 H CB 0.698 30.522 29.762 0.104 0.000 1.466 16 H HN 0.688 nan 8.280 nan 0.000 0.493 17 T N -3.219 111.448 114.554 0.188 0.000 3.311 17 T HA 0.057 4.408 4.350 0.001 0.000 0.239 17 T C 2.033 176.789 174.700 0.093 0.000 0.976 17 T CA 0.554 62.731 62.100 0.129 0.000 1.283 17 T CB -0.679 68.252 68.868 0.107 0.000 1.113 17 T HN -0.056 nan 8.240 nan 0.000 0.392 18 V N 2.577 122.541 119.914 0.083 0.000 2.231 18 V HA -0.095 4.026 4.120 0.001 0.000 0.248 18 V C 3.025 179.147 176.094 0.047 0.000 1.054 18 V CA 2.471 64.808 62.300 0.061 0.000 1.015 18 V CB -1.607 30.253 31.823 0.062 0.000 0.638 18 V HN 0.733 nan 8.190 nan 0.000 0.444 19 G N 1.230 110.059 108.800 0.048 0.000 2.545 19 G HA2 -0.173 3.788 3.960 0.001 0.000 0.217 19 G HA3 -0.173 3.788 3.960 0.001 0.000 0.217 19 G C -1.138 173.766 174.900 0.008 0.000 1.218 19 G CA 0.704 45.814 45.100 0.015 0.000 0.787 19 G HN 0.494 nan 8.290 nan 0.000 0.571 23 A N 1.100 123.750 122.820 -0.284 0.000 1.851 23 A HA -0.123 4.198 4.320 0.001 0.000 0.216 23 A C 2.348 179.394 177.584 -0.897 0.000 1.195 23 A CA 2.693 54.322 52.037 -0.680 0.000 0.622 23 A CB -0.810 17.927 19.000 -0.439 0.000 0.831 23 A HN 0.428 nan 8.150 nan 0.000 0.444 24 A N 0.039 122.496 122.820 -0.605 0.000 1.958 24 A HA -0.303 4.018 4.320 0.001 0.000 0.221 24 A C 1.919 179.327 177.584 -0.292 0.000 1.178 24 A CA 2.352 54.059 52.037 -0.550 0.000 0.642 24 A CB -0.836 18.143 19.000 -0.036 0.000 0.816 24 A HN 0.593 nan 8.150 nan 0.000 0.453 25 N N 0.186 118.761 118.700 -0.209 0.000 2.058 25 N HA -0.076 4.665 4.740 0.001 0.000 0.191 25 N C 1.926 177.356 175.510 -0.133 0.000 1.037 25 N CA 1.779 54.756 53.050 -0.123 0.000 0.848 25 N CB -0.707 37.728 38.487 -0.087 0.000 1.021 25 N HN 0.465 nan 8.380 nan 0.000 0.422 26 A N 0.313 123.007 122.820 -0.210 0.000 1.908 26 A HA -0.161 4.160 4.320 0.001 0.000 0.218 26 A C 2.144 179.727 177.584 -0.003 0.000 1.181 26 A CA 1.134 53.104 52.037 -0.111 0.000 0.627 26 A CB -1.031 17.886 19.000 -0.138 0.000 0.818 26 A HN 0.299 nan 8.150 nan 0.000 0.445 27 F N 0.670 120.438 119.950 -0.304 0.000 2.095 27 F HA -0.165 4.363 4.527 0.002 0.000 0.298 27 F C 1.976 177.740 175.800 -0.060 0.000 1.104 27 F CA 1.643 59.551 58.000 -0.154 0.000 1.232 27 F CB -0.418 38.321 39.000 -0.435 0.000 0.987 27 F HN 0.153 nan 8.300 nan 0.000 0.475 28 L N -0.315 120.881 121.223 -0.046 0.000 2.043 28 L HA -0.302 4.039 4.340 0.001 0.000 0.212 28 L C 2.482 179.294 176.870 -0.097 0.000 1.075 28 L CA 1.796 56.600 54.840 -0.059 0.000 0.752 28 L CB -0.971 41.092 42.059 0.007 0.000 0.891 28 L HN 0.219 nan 8.230 nan 0.000 0.432 29 Q N -0.505 119.248 119.800 -0.078 0.000 2.084 29 Q HA -0.243 4.098 4.340 0.001 0.000 0.202 29 Q C 2.211 178.165 176.000 -0.076 0.000 0.978 29 Q CA 1.400 57.162 55.803 -0.068 0.000 0.844 29 Q CB -0.305 28.410 28.738 -0.038 0.000 0.898 29 Q HN 0.291 nan 8.270 nan 0.000 0.426 30 L N 0.741 121.912 121.223 -0.087 0.000 1.990 30 L HA -0.214 4.126 4.340 0.001 0.000 0.213 30 L C 1.945 178.721 176.870 -0.158 0.000 1.072 30 L CA 1.712 56.493 54.840 -0.098 0.000 0.755 30 L CB -0.639 41.378 42.059 -0.071 0.000 0.889 30 L HN 0.263 nan 8.230 nan 0.000 0.432 31 L N -0.937 120.123 121.223 -0.272 0.000 2.013 31 L HA -0.281 4.060 4.340 0.001 0.000 0.212 31 L C 2.580 179.434 176.870 -0.026 0.000 1.073 31 L CA 1.763 56.495 54.840 -0.179 0.000 0.753 31 L CB -0.627 41.352 42.059 -0.134 0.000 0.890 31 L HN 0.348 nan 8.230 nan 0.000 0.432 32 E N -0.148 120.033 120.200 -0.033 0.000 2.028 32 E HA -0.254 4.097 4.350 0.001 0.000 0.191 32 E C 2.182 178.762 176.600 -0.035 0.000 0.988 32 E CA 1.108 57.485 56.400 -0.039 0.000 0.799 32 E CB -0.171 29.468 29.700 -0.102 0.000 0.755 32 E HN 0.262 nan 8.360 nan 0.000 0.447 33 Q N 0.103 119.878 119.800 -0.043 0.000 2.197 33 Q HA -0.199 4.142 4.340 0.001 0.000 0.207 33 Q C 1.002 176.988 176.000 -0.024 0.000 0.984 33 Q CA 1.270 57.055 55.803 -0.030 0.000 0.869 33 Q CB 0.119 28.841 28.738 -0.026 0.000 0.906 33 Q HN 0.091 nan 8.270 nan 0.000 0.426 34 K N 0.175 120.557 120.400 -0.030 0.000 2.358 34 K HA 0.014 4.335 4.320 0.001 0.000 0.197 34 K C 0.225 176.817 176.600 -0.012 0.000 1.025 34 K CA 0.135 56.407 56.287 -0.024 0.000 1.104 34 K CB 0.203 32.681 32.500 -0.036 0.000 0.855 34 K HN 0.199 nan 8.250 nan 0.000 0.531 35 N N 0.988 119.687 118.700 -0.001 0.000 2.735 35 N HA -0.177 4.563 4.740 0.001 0.000 0.248 35 N C -0.142 175.383 175.510 0.026 0.000 1.083 35 N CA 0.392 53.453 53.050 0.018 0.000 0.703 35 N CB -1.449 37.045 38.487 0.012 0.000 1.005 35 N HN 0.227 nan 8.380 nan 0.000 0.550 36 L N -1.349 119.886 121.223 0.021 0.000 2.693 36 L HA 0.276 4.617 4.340 0.001 0.000 0.235 36 L C 1.669 178.548 176.870 0.015 0.000 1.127 36 L CA -0.249 54.593 54.840 0.002 0.000 0.914 36 L CB -0.201 41.835 42.059 -0.039 0.000 1.193 36 L HN 0.189 nan 8.230 nan 0.000 0.502 37 F N 1.728 121.641 119.950 -0.060 0.000 2.134 37 F HA -0.235 4.293 4.527 0.001 0.000 0.299 37 F C 2.058 177.851 175.800 -0.012 0.000 1.097 37 F CA 1.781 59.753 58.000 -0.046 0.000 1.264 37 F CB 0.143 39.113 39.000 -0.051 0.000 1.001 37 F HN 0.138 nan 8.300 nan 0.000 0.479 38 D N 0.077 120.553 120.400 0.127 0.000 2.178 38 D HA -0.135 4.506 4.640 0.001 0.000 0.202 38 D C 2.000 178.279 176.300 -0.036 0.000 0.974 38 D CA 1.069 55.105 54.000 0.060 0.000 0.841 38 D CB -0.229 40.635 40.800 0.106 0.000 0.953 38 D HN 0.293 nan 8.370 nan 0.000 0.478 39 K N -0.190 120.190 120.400 -0.035 0.000 2.432 39 K HA 0.046 4.366 4.320 0.001 0.000 0.196 39 K C 0.169 176.739 176.600 -0.050 0.000 1.038 39 K CA 0.322 56.592 56.287 -0.028 0.000 0.986 39 K CB 0.379 32.875 32.500 -0.007 0.000 0.782 39 K HN -0.059 nan 8.250 nan 0.000 0.485 40 T N 0.735 115.214 114.554 -0.125 0.000 2.794 40 T HA 0.066 4.416 4.350 0.001 0.000 0.296 40 T C 0.443 175.086 174.700 -0.095 0.000 0.949 40 T CA -0.085 61.947 62.100 -0.112 0.000 1.101 40 T CB 1.428 70.173 68.868 -0.205 0.000 0.905 40 T HN -0.002 nan 8.240 nan 0.000 0.516 41 Q N 1.926 121.735 119.800 0.015 0.000 2.126 41 Q HA 0.279 4.620 4.340 0.001 0.000 0.233 41 Q C 0.146 176.203 176.000 0.095 0.000 0.788 41 Q CA 0.082 55.906 55.803 0.035 0.000 0.968 41 Q CB 0.690 29.453 28.738 0.041 0.000 1.163 41 Q HN 0.674 nan 8.270 nan 0.000 0.471 42 R N -1.167 119.430 120.500 0.163 0.000 2.680 42 R HA 0.732 5.073 4.340 0.001 0.000 0.269 42 R C -1.847 174.651 176.300 0.331 0.000 1.026 42 R CA -0.603 55.629 56.100 0.220 0.000 0.889 42 R CB 1.544 31.940 30.300 0.159 0.000 1.241 42 R HN -0.052 nan 8.270 nan 0.000 0.463 43 V N 2.529 122.651 119.914 0.347 0.000 2.925 43 V HA 0.551 4.672 4.120 0.001 0.000 0.311 43 V C -1.138 175.168 176.094 0.353 0.000 1.104 43 V CA -0.768 61.768 62.300 0.394 0.000 0.954 43 V CB 2.227 34.280 31.823 0.383 0.000 1.022 43 V HN 0.791 nan 8.190 nan 0.000 0.427 44 K N 2.747 123.323 120.400 0.293 0.000 2.422 44 K HA 0.855 5.176 4.320 0.001 0.000 0.251 44 K C -2.032 174.501 176.600 -0.113 0.000 0.933 44 K CA -0.483 55.885 56.287 0.134 0.000 0.798 44 K CB 2.373 34.992 32.500 0.197 0.000 1.238 44 K HN 0.434 nan 8.250 nan 0.000 0.428 45 V N 2.859 122.577 119.914 -0.327 0.000 2.604 45 V HA 0.423 4.544 4.120 0.001 0.000 0.305 45 V C -1.085 174.559 176.094 -0.750 0.000 1.043 45 V CA -0.781 61.062 62.300 -0.760 0.000 0.888 45 V CB 1.752 32.885 31.823 -1.150 0.000 0.995 45 V HN 0.858 nan 8.190 nan 0.000 0.429 46 E N 4.417 124.220 120.200 -0.661 0.000 2.241 46 E HA 0.607 4.958 4.350 0.001 0.000 0.263 46 E C -1.427 174.859 176.600 -0.524 0.000 0.882 46 E CA -0.574 55.510 56.400 -0.528 0.000 0.769 46 E CB 2.494 32.020 29.700 -0.291 0.000 1.185 46 E HN 0.502 nan 8.360 nan 0.000 0.415 47 L N 3.068 123.918 121.223 -0.620 0.000 2.334 47 L HA 0.565 4.906 4.340 0.001 0.000 0.275 47 L C -0.720 175.881 176.870 -0.448 0.000 1.036 47 L CA -0.762 53.820 54.840 -0.431 0.000 0.807 47 L CB 0.581 42.346 42.059 -0.490 0.000 1.231 47 L HN 0.552 nan 8.230 nan 0.000 0.438 48 Y N -0.375 119.836 120.300 -0.148 0.000 2.665 48 Y HA 0.579 5.130 4.550 0.001 0.000 0.336 48 Y C 1.092 176.970 175.900 -0.036 0.000 1.085 48 Y CA 0.061 58.113 58.100 -0.080 0.000 1.096 48 Y CB 1.421 39.828 38.460 -0.088 0.000 1.301 48 Y HN 0.761 nan 8.280 nan 0.000 0.493 49 G N 0.684 109.581 108.800 0.161 0.000 2.648 49 G HA2 -0.458 3.503 3.960 0.001 0.000 0.357 49 G HA3 -0.458 3.503 3.960 0.001 0.000 0.357 49 G C 1.506 176.448 174.900 0.071 0.000 1.342 49 G CA 1.264 46.415 45.100 0.086 0.000 0.978 49 G HN 0.836 nan 8.290 nan 0.000 0.532 50 S N -1.178 114.556 115.700 0.057 0.000 2.419 50 S HA -0.057 4.414 4.470 0.001 0.000 0.235 50 S C 2.487 177.148 174.600 0.101 0.000 1.019 50 S CA 2.079 60.333 58.200 0.090 0.000 0.982 50 S CB -0.264 62.998 63.200 0.104 0.000 0.789 50 S HN 0.600 nan 8.310 nan 0.000 0.490 51 L N 1.320 122.562 121.223 0.031 0.000 2.109 51 L HA 0.288 4.629 4.340 0.001 0.000 0.207 51 L C 2.603 179.540 176.870 0.110 0.000 1.086 51 L CA 1.655 56.493 54.840 -0.003 0.000 0.760 51 L CB -1.194 40.835 42.059 -0.050 0.000 0.910 51 L HN 0.377 nan 8.230 nan 0.000 0.437 52 A N -1.654 121.229 122.820 0.104 0.000 2.119 52 A HA -0.080 4.241 4.320 0.001 0.000 0.216 52 A C 2.200 179.978 177.584 0.325 0.000 1.152 52 A CA 1.014 53.188 52.037 0.228 0.000 0.708 52 A CB -0.488 18.553 19.000 0.069 0.000 0.805 52 A HN 0.372 nan 8.150 nan 0.000 0.460 53 L N -0.006 121.328 121.223 0.185 0.000 2.307 53 L HA 0.035 4.376 4.340 0.001 0.000 0.211 53 L C 1.232 178.146 176.870 0.073 0.000 1.099 53 L CA 1.360 56.266 54.840 0.109 0.000 0.816 53 L CB 0.075 42.183 42.059 0.082 0.000 0.952 53 L HN 0.423 nan 8.230 nan 0.000 0.455 54 T N -1.386 113.257 114.554 0.148 0.000 2.863 54 T HA 0.491 4.842 4.350 0.001 0.000 0.299 54 T C 0.698 175.476 174.700 0.131 0.000 0.973 54 T CA -0.326 61.831 62.100 0.096 0.000 0.994 54 T CB 0.435 69.455 68.868 0.252 0.000 0.961 54 T HN 0.205 nan 8.240 nan 0.000 0.552 55 G N 2.432 111.162 108.800 -0.115 0.000 2.486 55 G HA2 0.276 4.236 3.960 0.001 0.000 0.272 55 G HA3 0.276 4.236 3.960 0.001 0.000 0.272 55 G C -0.148 174.561 174.900 -0.318 0.000 1.426 55 G CA -1.149 43.770 45.100 -0.302 0.000 1.058 55 G HN 0.807 nan 8.290 nan 0.000 0.531 56 K N -0.154 119.795 120.400 -0.751 0.000 2.530 56 K HA 0.245 4.566 4.320 0.001 0.000 0.280 56 K C 1.220 177.812 176.600 -0.014 0.000 1.004 56 K CA 1.300 57.365 56.287 -0.369 0.000 1.071 56 K CB 0.107 32.416 32.500 -0.319 0.000 0.876 56 K HN 1.058 nan 8.250 nan 0.000 0.487 57 G N 2.860 111.674 108.800 0.022 0.000 2.143 57 G HA2 -0.272 3.689 3.960 0.001 0.000 0.248 57 G HA3 -0.272 3.689 3.960 0.001 0.000 0.248 57 G C -0.002 174.823 174.900 -0.125 0.000 0.991 57 G CA 0.373 45.456 45.100 -0.027 0.000 0.689 57 G HN 0.837 nan 8.290 nan 0.000 0.522 58 H N -0.965 118.132 119.070 0.044 0.000 2.486 58 H HA 0.469 5.026 4.556 0.002 0.000 0.284 58 H C 1.708 177.097 175.328 0.102 0.000 1.103 58 H CA 1.049 57.135 56.048 0.063 0.000 1.089 58 H CB 0.691 30.488 29.762 0.058 0.000 1.603 58 H HN 0.990 nan 8.280 nan 0.000 0.557 59 G N -0.833 108.061 108.800 0.158 0.000 3.031 59 G HA2 -0.297 3.664 3.960 0.001 0.000 0.198 59 G HA3 -0.297 3.664 3.960 0.001 0.000 0.198 59 G C 1.405 176.396 174.900 0.152 0.000 1.242 59 G CA 0.259 45.444 45.100 0.142 0.000 0.878 59 G HN 0.312 nan 8.290 nan 0.000 0.493 60 T N 2.306 116.990 114.554 0.216 0.000 2.942 60 T HA 0.075 4.426 4.350 0.001 0.000 0.265 60 T C 2.008 176.830 174.700 0.203 0.000 1.062 60 T CA 1.943 64.169 62.100 0.211 0.000 1.139 60 T CB -0.290 68.715 68.868 0.230 0.000 0.883 60 T HN 0.666 nan 8.240 nan 0.000 0.468 61 D N 2.476 122.954 120.400 0.130 0.000 2.084 61 D HA -0.152 4.489 4.640 0.001 0.000 0.196 61 D C 1.983 178.224 176.300 -0.099 0.000 0.985 61 D CA 1.115 54.987 54.000 -0.213 0.000 0.826 61 D CB -0.613 39.911 40.800 -0.461 0.000 0.978 61 D HN 0.404 nan 8.370 nan 0.000 0.456 62 K N 1.345 121.729 120.400 -0.026 0.000 2.074 62 K HA -0.159 4.162 4.320 0.001 0.000 0.209 62 K C 2.151 178.769 176.600 0.030 0.000 1.048 62 K CA 1.671 57.954 56.287 -0.006 0.000 0.926 62 K CB -0.332 32.171 32.500 0.004 0.000 0.713 62 K HN 0.124 nan 8.250 nan 0.000 0.444 63 A N 1.543 124.403 122.820 0.068 0.000 1.877 63 A HA -0.093 4.228 4.320 0.001 0.000 0.216 63 A C 2.186 179.837 177.584 0.113 0.000 1.186 63 A CA 1.553 53.640 52.037 0.085 0.000 0.620 63 A CB -0.544 18.517 19.000 0.102 0.000 0.822 63 A HN 0.375 nan 8.150 nan 0.000 0.443 64 I N -0.374 120.304 120.570 0.179 0.000 2.142 64 I HA -0.267 3.904 4.170 0.001 0.000 0.240 64 I C 2.469 178.716 176.117 0.217 0.000 1.078 64 I CA 1.189 62.648 61.300 0.264 0.000 1.343 64 I CB -0.414 37.832 38.000 0.410 0.000 1.046 64 I HN 0.301 nan 8.210 nan 0.000 0.405 65 L N 0.549 121.862 121.223 0.151 0.000 1.990 65 L HA -0.286 4.055 4.340 0.001 0.000 0.213 65 L C 2.388 179.271 176.870 0.022 0.000 1.072 65 L CA 1.623 56.486 54.840 0.039 0.000 0.755 65 L CB -0.870 41.136 42.059 -0.088 0.000 0.889 65 L HN 0.362 nan 8.230 nan 0.000 0.432 66 N N 0.092 118.804 118.700 0.020 0.000 2.205 66 N HA -0.150 4.590 4.740 0.001 0.000 0.186 66 N C 1.792 177.321 175.510 0.032 0.000 1.015 66 N CA 1.592 54.652 53.050 0.016 0.000 0.862 66 N CB -0.378 38.115 38.487 0.011 0.000 0.986 66 N HN 0.449 nan 8.380 nan 0.000 0.429 67 G N 1.448 110.281 108.800 0.054 0.000 2.402 67 G HA2 -0.157 3.804 3.960 0.001 0.000 0.216 67 G HA3 -0.157 3.804 3.960 0.001 0.000 0.216 67 G C 1.429 176.361 174.900 0.053 0.000 1.162 67 G CA 0.158 45.285 45.100 0.045 0.000 0.777 67 G HN 0.131 nan 8.290 nan 0.000 0.539 68 L N 0.896 122.179 121.223 0.099 0.000 2.450 68 L HA 0.047 4.388 4.340 0.001 0.000 0.224 68 L C 2.189 179.118 176.870 0.098 0.000 1.149 68 L CA 1.087 56.005 54.840 0.130 0.000 0.816 68 L CB -0.504 41.664 42.059 0.181 0.000 0.932 68 L HN 0.378 nan 8.230 nan 0.000 0.449 69 E N -1.228 119.006 120.200 0.057 0.000 2.444 69 E HA 0.021 4.372 4.350 0.001 0.000 0.191 69 E C 0.197 176.816 176.600 0.030 0.000 1.041 69 E CA -0.198 56.228 56.400 0.044 0.000 0.883 69 E CB 0.154 29.866 29.700 0.020 0.000 1.024 69 E HN 0.306 nan 8.360 nan 0.000 0.470 70 N N 1.469 120.185 118.700 0.026 0.000 2.909 70 N HA -0.139 4.602 4.740 0.001 0.000 0.242 70 N C -0.695 174.815 175.510 -0.001 0.000 0.975 70 N CA 0.917 53.970 53.050 0.004 0.000 0.921 70 N CB -0.680 37.802 38.487 -0.009 0.000 1.112 70 N HN 0.228 nan 8.380 nan 0.000 0.581 71 K N 0.802 121.205 120.400 0.006 0.000 2.382 71 K HA 0.497 4.818 4.320 0.001 0.000 0.275 71 K C 0.184 176.786 176.600 0.003 0.000 1.009 71 K CA 0.567 56.856 56.287 0.003 0.000 0.970 71 K CB 1.065 33.568 32.500 0.005 0.000 0.934 71 K HN 0.274 nan 8.250 nan 0.000 0.479 72 A N 4.013 126.834 122.820 0.001 0.000 2.480 72 A HA 0.339 4.660 4.320 0.001 0.000 0.289 72 A C -2.318 175.268 177.584 0.004 0.000 1.044 72 A CA -1.020 51.017 52.037 0.000 0.000 0.761 72 A CB 1.498 20.494 19.000 -0.007 0.000 1.289 72 A HN 0.426 nan 8.150 nan 0.000 0.401 73 P HA -0.048 nan 4.420 nan 0.000 0.226 73 P C 0.809 178.117 177.300 0.014 0.000 1.161 73 P CA 1.030 64.139 63.100 0.015 0.000 0.804 73 P CB 0.288 32.001 31.700 0.022 0.000 0.829 74 E N -0.388 119.819 120.200 0.012 0.000 2.526 74 E HA -0.028 4.323 4.350 0.001 0.000 0.198 74 E C 1.012 177.616 176.600 0.006 0.000 1.091 74 E CA 0.874 57.281 56.400 0.011 0.000 0.880 74 E CB -0.391 29.316 29.700 0.012 0.000 0.873 74 E HN -0.032 nan 8.360 nan 0.000 0.527 75 T N -1.357 113.200 114.554 0.004 0.000 3.100 75 T HA 0.105 4.455 4.350 0.001 0.000 0.255 75 T C 0.004 174.704 174.700 0.000 0.000 0.893 75 T CA 0.246 62.347 62.100 0.001 0.000 0.882 75 T CB 0.429 69.296 68.868 -0.001 0.000 1.266 75 T HN 0.147 nan 8.240 nan 0.000 0.528 76 V N 2.711 122.626 119.914 0.001 0.000 3.139 76 V HA 0.255 4.376 4.120 0.001 0.000 0.307 76 V C -0.218 175.876 176.094 -0.001 0.000 1.095 76 V CA -0.124 62.176 62.300 0.000 0.000 1.160 76 V CB 1.015 32.840 31.823 0.003 0.000 1.003 76 V HN 0.322 nan 8.190 nan 0.000 0.489 77 D N 5.180 125.578 120.400 -0.004 0.000 2.295 77 D HA 0.377 5.018 4.640 0.001 0.000 0.248 77 D C -1.899 174.396 176.300 -0.008 0.000 1.154 77 D CA -1.957 52.040 54.000 -0.006 0.000 0.857 77 D CB 1.930 42.725 40.800 -0.009 0.000 1.117 77 D HN 0.446 nan 8.370 nan 0.000 0.468 78 P HA 0.065 nan 4.420 nan 0.000 0.224 78 P C 0.895 178.184 177.300 -0.018 0.000 1.157 78 P CA 0.457 63.552 63.100 -0.008 0.000 0.799 78 P CB 0.234 31.932 31.700 -0.003 0.000 0.809 79 A N -0.002 122.806 122.820 -0.020 0.000 2.125 79 A HA -0.050 4.271 4.320 0.001 0.000 0.219 79 A C 1.457 179.018 177.584 -0.038 0.000 1.156 79 A CA 1.252 53.272 52.037 -0.029 0.000 0.671 79 A CB -1.181 17.804 19.000 -0.024 0.000 0.794 79 A HN 0.390 nan 8.150 nan 0.000 0.459 83 P HA -0.121 nan 4.420 nan 0.000 0.215 83 P C 0.846 178.110 177.300 -0.059 0.000 1.157 83 P CA 1.338 64.336 63.100 -0.170 0.000 0.868 83 P CB 0.042 31.683 31.700 -0.098 0.000 0.788 87 E N 1.815 122.084 120.200 0.114 0.000 2.106 87 E HA -0.051 4.300 4.350 0.001 0.000 0.192 87 E C 1.766 178.384 176.600 0.031 0.000 0.984 87 E CA 1.241 57.674 56.400 0.056 0.000 0.806 87 E CB 0.375 30.096 29.700 0.034 0.000 0.750 87 E HN 0.413 nan 8.360 nan 0.000 0.458 88 I N 0.753 121.330 120.570 0.012 0.000 2.179 88 I HA -0.268 3.903 4.170 0.001 0.000 0.242 88 I C 2.185 178.329 176.117 0.044 0.000 1.088 88 I CA 0.752 62.038 61.300 -0.024 0.000 1.357 88 I CB -0.172 37.747 38.000 -0.135 0.000 1.051 88 I HN 0.115 nan 8.210 nan 0.000 0.409 89 L N 0.556 121.819 121.223 0.067 0.000 2.017 89 L HA -0.244 4.097 4.340 0.001 0.000 0.208 89 L C 2.208 179.101 176.870 0.039 0.000 1.073 89 L CA 1.905 56.804 54.840 0.099 0.000 0.745 89 L CB -1.075 41.010 42.059 0.044 0.000 0.894 89 L HN 0.238 nan 8.230 nan 0.000 0.432 90 D N -0.929 119.481 120.400 0.015 0.000 2.092 90 D HA -0.183 4.458 4.640 0.001 0.000 0.193 90 D C 2.276 178.583 176.300 0.011 0.000 0.994 90 D CA 1.709 55.713 54.000 0.007 0.000 0.828 90 D CB 0.077 40.885 40.800 0.013 0.000 0.963 90 D HN 0.373 nan 8.370 nan 0.000 0.450 91 S N -1.010 114.700 115.700 0.017 0.000 2.461 91 S HA -0.069 4.402 4.470 0.001 0.000 0.228 91 S C 0.763 175.363 174.600 0.001 0.000 1.005 91 S CA 0.740 58.948 58.200 0.014 0.000 0.942 91 S CB -0.437 62.774 63.200 0.018 0.000 0.776 91 S HN 0.388 nan 8.310 nan 0.000 0.514 92 N N 0.368 119.064 118.700 -0.006 0.000 2.725 92 N HA -0.111 4.630 4.740 0.001 0.000 0.249 92 N C -1.342 174.159 175.510 -0.015 0.000 1.103 92 N CA 0.897 53.899 53.050 -0.080 0.000 0.707 92 N CB -1.619 36.696 38.487 -0.286 0.000 1.043 92 N HN 0.526 nan 8.380 nan 0.000 0.553 93 L N 0.223 121.471 121.223 0.041 0.000 2.381 93 L HA 0.629 4.970 4.340 0.001 0.000 0.274 93 L C -0.618 176.268 176.870 0.027 0.000 0.988 93 L CA -0.918 53.954 54.840 0.052 0.000 0.824 93 L CB 1.664 43.744 42.059 0.035 0.000 1.263 93 L HN 0.008 nan 8.230 nan 0.000 0.410 94 L N 3.195 124.439 121.223 0.034 0.000 2.322 94 L HA 0.471 4.812 4.340 0.001 0.000 0.281 94 L C -0.159 176.727 176.870 0.026 0.000 1.014 94 L CA -0.099 54.720 54.840 -0.035 0.000 0.815 94 L CB 1.479 43.472 42.059 -0.110 0.000 1.247 94 L HN 0.485 nan 8.230 nan 0.000 0.421 95 N N 5.076 123.790 118.700 0.023 0.000 3.188 95 N HA 0.190 4.931 4.740 0.001 0.000 0.279 95 N C -0.688 174.881 175.510 0.099 0.000 1.213 95 N CA -0.255 52.830 53.050 0.059 0.000 1.138 95 N CB -0.216 38.296 38.487 0.042 0.000 1.417 95 N HN 0.662 nan 8.380 nan 0.000 0.526 96 L N 1.871 123.178 121.223 0.140 0.000 2.640 96 L HA -0.121 4.220 4.340 0.001 0.000 0.280 96 L C 1.013 178.069 176.870 0.311 0.000 1.229 96 L CA 0.485 55.460 54.840 0.226 0.000 0.919 96 L CB -0.131 42.056 42.059 0.213 0.000 1.168 96 L HN 0.716 nan 8.230 nan 0.000 0.496 97 A N 3.452 126.404 122.820 0.219 0.000 2.774 97 A HA -0.239 4.082 4.320 0.001 0.000 0.290 97 A C 1.462 179.067 177.584 0.035 0.000 1.484 97 A CA 1.210 53.297 52.037 0.084 0.000 0.863 97 A CB -2.092 16.878 19.000 -0.050 0.000 0.989 97 A HN 1.829 nan 8.150 nan 0.000 0.554 98 G N -1.586 107.256 108.800 0.070 0.000 2.280 98 G HA2 -0.400 3.561 3.960 0.001 0.000 0.282 98 G HA3 -0.400 3.561 3.960 0.001 0.000 0.282 98 G C 0.671 175.601 174.900 0.051 0.000 1.000 98 G CA 1.550 46.679 45.100 0.048 0.000 0.751 98 G HN 1.074 nan 8.290 nan 0.000 0.515 99 K N -0.894 119.565 120.400 0.097 0.000 2.360 99 K HA 0.240 4.561 4.320 0.001 0.000 0.196 99 K C 0.751 177.463 176.600 0.187 0.000 1.049 99 K CA 0.363 56.712 56.287 0.103 0.000 1.049 99 K CB 0.876 33.384 32.500 0.013 0.000 0.881 99 K HN 0.273 nan 8.250 nan 0.000 0.542 100 K N 1.705 122.236 120.400 0.218 0.000 2.606 100 K HA 0.136 4.456 4.320 0.001 0.000 0.259 100 K C -1.767 174.901 176.600 0.114 0.000 1.001 100 K CA -0.150 56.244 56.287 0.178 0.000 0.881 100 K CB 1.689 34.327 32.500 0.229 0.000 1.288 100 K HN -0.077 nan 8.250 nan 0.000 0.452 101 E N 4.286 124.533 120.200 0.078 0.000 2.289 101 E HA 0.297 4.648 4.350 0.001 0.000 0.278 101 E C -0.236 176.399 176.600 0.057 0.000 1.032 101 E CA -0.314 56.124 56.400 0.062 0.000 0.854 101 E CB 0.830 30.561 29.700 0.051 0.000 1.046 101 E HN 0.464 nan 8.360 nan 0.000 0.409 102 I N 0.086 120.697 120.570 0.069 0.000 2.828 102 I HA 0.581 4.752 4.170 0.001 0.000 0.302 102 I C -2.719 173.469 176.117 0.117 0.000 1.101 102 I CA -3.289 58.060 61.300 0.081 0.000 1.031 102 I CB 2.112 40.159 38.000 0.078 0.000 1.231 102 I HN 0.198 nan 8.210 nan 0.000 0.427 103 P HA 0.113 nan 4.420 nan 0.000 0.264 103 P C -1.372 176.056 177.300 0.213 0.000 1.183 103 P CA 0.574 63.764 63.100 0.150 0.000 0.763 103 P CB 0.079 31.892 31.700 0.189 0.000 0.807 104 F N 3.547 123.427 119.950 -0.117 0.000 2.573 104 F HA 0.426 4.953 4.527 0.001 0.000 0.316 104 F C -1.019 174.559 175.800 -0.369 0.000 1.148 104 F CA -0.531 57.413 58.000 -0.094 0.000 0.940 104 F CB 1.400 40.375 39.000 -0.042 0.000 1.214 104 F HN 0.343 nan 8.300 nan 0.000 0.448 105 H N 4.315 122.905 119.070 -0.801 0.000 3.013 105 H HA 0.233 4.790 4.556 0.001 0.000 0.326 105 H C 0.639 175.543 175.328 -0.707 0.000 0.973 105 H CA -0.573 55.148 56.048 -0.545 0.000 1.369 105 H CB 1.870 31.480 29.762 -0.255 0.000 1.598 105 H HN 0.755 nan 8.280 nan 0.000 0.518 106 E N 2.992 122.941 120.200 -0.419 0.000 2.058 106 E HA -0.232 4.119 4.350 0.001 0.000 0.194 106 E C 1.952 178.525 176.600 -0.044 0.000 0.997 106 E CA 1.339 57.642 56.400 -0.161 0.000 0.801 106 E CB 0.088 29.826 29.700 0.062 0.000 0.746 106 E HN 0.784 nan 8.360 nan 0.000 0.450 107 A N -0.212 122.590 122.820 -0.031 0.000 2.042 107 A HA -0.210 4.110 4.320 0.001 0.000 0.222 107 A C 2.254 179.817 177.584 -0.036 0.000 1.167 107 A CA 2.249 54.279 52.037 -0.012 0.000 0.649 107 A CB -0.529 18.459 19.000 -0.021 0.000 0.809 107 A HN 0.324 nan 8.150 nan 0.000 0.457 108 T N -2.550 111.955 114.554 -0.082 0.000 2.969 108 T HA 0.102 4.453 4.350 0.001 0.000 0.250 108 T C 0.587 175.222 174.700 -0.108 0.000 1.021 108 T CA 0.791 62.829 62.100 -0.103 0.000 1.003 108 T CB 0.011 68.800 68.868 -0.132 0.000 1.040 108 T HN 0.423 nan 8.240 nan 0.000 0.492 109 D N -0.605 119.715 120.400 -0.135 0.000 2.500 109 D HA 0.279 4.920 4.640 0.001 0.000 0.218 109 D C -0.765 175.569 176.300 0.056 0.000 1.140 109 D CA -0.062 53.886 54.000 -0.088 0.000 0.830 109 D CB 0.748 41.392 40.800 -0.261 0.000 1.055 109 D HN 0.258 nan 8.370 nan 0.000 0.512 110 F N 1.844 121.773 119.950 -0.035 0.000 2.659 110 F HA 0.413 4.940 4.527 0.001 0.000 0.342 110 F C -1.339 174.442 175.800 -0.031 0.000 1.168 110 F CA -0.711 57.291 58.000 0.004 0.000 1.003 110 F CB 0.908 40.010 39.000 0.170 0.000 1.267 110 F HN -0.335 nan 8.300 nan 0.000 0.463 111 L N 5.497 126.622 121.223 -0.164 0.000 2.346 111 L HA 0.474 4.814 4.340 0.001 0.000 0.276 111 L C -1.093 175.654 176.870 -0.204 0.000 1.006 111 L CA -0.806 53.996 54.840 -0.064 0.000 0.817 111 L CB 2.008 43.979 42.059 -0.146 0.000 1.272 111 L HN 0.443 nan 8.230 nan 0.000 0.421 112 F N 3.781 123.704 119.950 -0.044 0.000 2.291 112 F HA 0.260 4.788 4.527 0.001 0.000 0.368 112 F C -0.031 175.686 175.800 -0.138 0.000 1.085 112 F CA -0.548 57.413 58.000 -0.065 0.000 1.165 112 F CB 0.943 39.952 39.000 0.016 0.000 1.429 112 F HN 0.223 nan 8.300 nan 0.000 0.503 113 L N 4.641 125.759 121.223 -0.175 0.000 2.423 113 L HA 0.150 4.491 4.340 0.001 0.000 0.249 113 L C 1.535 178.331 176.870 -0.123 0.000 1.276 113 L CA 0.272 54.975 54.840 -0.228 0.000 1.199 113 L CB -0.290 41.435 42.059 -0.557 0.000 1.407 113 L HN 0.567 nan 8.230 nan 0.000 0.410 114 Q N 0.045 119.839 119.800 -0.010 0.000 2.291 114 Q HA -0.177 4.164 4.340 0.001 0.000 0.206 114 Q C 1.006 177.015 176.000 0.014 0.000 0.976 114 Q CA 1.204 57.020 55.803 0.022 0.000 0.875 114 Q CB -0.119 28.643 28.738 0.040 0.000 0.927 114 Q HN 0.453 nan 8.270 nan 0.000 0.450 115 K N 0.543 120.944 120.400 0.002 0.000 2.444 115 K HA 0.097 4.418 4.320 0.001 0.000 0.193 115 K C -0.027 176.591 176.600 0.030 0.000 1.024 115 K CA 0.200 56.494 56.287 0.012 0.000 1.077 115 K CB 0.437 32.939 32.500 0.004 0.000 0.833 115 K HN 0.240 nan 8.250 nan 0.000 0.517 116 E N 0.313 120.542 120.200 0.049 0.000 2.299 116 E HA 0.374 4.725 4.350 0.001 0.000 0.265 116 E C -1.357 175.368 176.600 0.207 0.000 0.911 116 E CA -1.030 55.448 56.400 0.130 0.000 0.789 116 E CB 1.869 31.685 29.700 0.193 0.000 1.246 116 E HN -0.185 nan 8.360 nan 0.000 0.427 117 L N 2.136 123.462 121.223 0.173 0.000 2.385 117 L HA 0.400 4.741 4.340 0.001 0.000 0.273 117 L C -0.753 176.106 176.870 -0.018 0.000 0.990 117 L CA -0.460 54.442 54.840 0.103 0.000 0.821 117 L CB 1.588 43.667 42.059 0.034 0.000 1.279 117 L HN 0.482 nan 8.230 nan 0.000 0.412 118 L N 5.422 126.553 121.223 -0.154 0.000 2.452 118 L HA 0.299 4.639 4.340 0.001 0.000 0.267 118 L C -1.057 175.792 176.870 -0.036 0.000 1.188 118 L CA -1.149 53.562 54.840 -0.215 0.000 0.821 118 L CB 0.483 42.328 42.059 -0.356 0.000 1.102 118 L HN 0.515 nan 8.230 nan 0.000 0.470 119 P HA -0.042 nan 4.420 nan 0.000 0.226 119 P C 0.744 177.934 177.300 -0.184 0.000 1.161 119 P CA 0.873 63.919 63.100 -0.091 0.000 0.804 119 P CB 0.301 31.950 31.700 -0.085 0.000 0.829 120 K N -0.834 119.350 120.400 -0.361 0.000 2.076 120 K HA -0.003 4.318 4.320 0.001 0.000 0.204 120 K C 0.957 177.155 176.600 -0.669 0.000 1.051 120 K CA 1.043 56.833 56.287 -0.828 0.000 0.949 120 K CB -0.385 30.947 32.500 -1.947 0.000 0.726 120 K HN 0.384 nan 8.250 nan 0.000 0.443 121 H N -2.074 116.610 119.070 -0.642 0.000 2.981 121 H HA 0.141 4.699 4.556 0.002 0.000 0.327 121 H C 0.461 175.809 175.328 0.033 0.000 1.342 121 H CA -0.015 55.873 56.048 -0.266 0.000 1.123 121 H CB 1.456 31.051 29.762 -0.277 0.000 1.851 121 H HN -0.159 nan 8.280 nan 0.000 0.531 122 S N 0.291 115.565 115.700 -0.710 0.000 2.414 122 S HA -0.019 4.452 4.470 0.001 0.000 0.227 122 S C 0.172 174.773 174.600 0.002 0.000 1.022 122 S CA 0.567 58.599 58.200 -0.281 0.000 0.958 122 S CB -0.240 62.768 63.200 -0.320 0.000 0.797 122 S HN 0.576 nan 8.310 nan 0.000 0.493 123 N N 2.556 121.375 118.700 0.197 0.000 3.050 123 N HA 0.286 5.027 4.740 0.001 0.000 0.289 123 N C 0.030 175.723 175.510 0.304 0.000 1.209 123 N CA 0.151 53.360 53.050 0.266 0.000 1.154 123 N CB 0.340 39.001 38.487 0.290 0.000 1.444 123 N HN 0.430 nan 8.380 nan 0.000 0.529 127 F N 1.960 121.705 119.950 -0.342 0.000 2.421 127 F HA 0.522 5.051 4.527 0.002 0.000 0.337 127 F C 0.320 175.807 175.800 -0.522 0.000 1.105 127 F CA -0.323 57.275 58.000 -0.670 0.000 1.049 127 F CB 2.360 40.459 39.000 -1.502 0.000 1.139 127 F HN 0.274 nan 8.300 nan 0.000 0.479 128 S N 1.670 117.277 115.700 -0.155 0.000 2.536 128 S HA 0.846 5.317 4.470 0.001 0.000 0.287 128 S C -0.850 173.827 174.600 0.129 0.000 1.101 128 S CA -0.808 57.378 58.200 -0.024 0.000 0.950 128 S CB 1.860 65.001 63.200 -0.099 0.000 1.056 128 S HN 0.737 nan 8.310 nan 0.000 0.481 129 A N 2.245 125.106 122.820 0.068 0.000 2.350 129 A HA 0.921 5.242 4.320 0.001 0.000 0.324 129 A C -1.315 176.079 177.584 -0.317 0.000 1.118 129 A CA -0.563 51.512 52.037 0.063 0.000 0.783 129 A CB 0.554 19.649 19.000 0.158 0.000 1.236 129 A HN 0.645 nan 8.150 nan 0.000 0.457 130 F N 0.712 120.714 119.950 0.087 0.000 2.577 130 F HA 0.440 4.968 4.527 0.001 0.000 0.318 130 F C 0.423 176.238 175.800 0.025 0.000 1.065 130 F CA -0.607 57.423 58.000 0.050 0.000 0.929 130 F CB 1.969 40.994 39.000 0.042 0.000 1.237 130 F HN 0.773 nan 8.300 nan 0.000 0.468 131 D N 0.348 120.870 120.400 0.203 0.000 2.440 131 D HA 0.257 4.898 4.640 0.001 0.000 0.269 131 D C 1.289 177.656 176.300 0.112 0.000 1.249 131 D CA -0.367 53.701 54.000 0.113 0.000 1.055 131 D CB 0.200 41.041 40.800 0.068 0.000 1.104 131 D HN 0.590 nan 8.370 nan 0.000 0.561 132 G N -1.395 107.444 108.800 0.064 0.000 2.712 132 G HA2 -0.147 3.814 3.960 0.001 0.000 0.212 132 G HA3 -0.147 3.814 3.960 0.001 0.000 0.212 132 G C 0.755 175.676 174.900 0.036 0.000 1.142 132 G CA -0.098 45.029 45.100 0.045 0.000 0.789 132 G HN 0.413 nan 8.290 nan 0.000 0.535 133 N N 0.628 119.355 118.700 0.045 0.000 2.370 133 N HA 0.286 5.026 4.740 0.001 0.000 0.198 133 N C 1.470 177.006 175.510 0.042 0.000 1.156 133 N CA 0.619 53.690 53.050 0.035 0.000 0.839 133 N CB 0.426 38.934 38.487 0.036 0.000 0.989 133 N HN 0.369 nan 8.380 nan 0.000 0.468 134 A N -0.644 122.210 122.820 0.057 0.000 3.153 134 A HA -0.242 4.079 4.320 0.001 0.000 0.265 134 A C 0.120 177.819 177.584 0.192 0.000 1.212 134 A CA 0.409 52.478 52.037 0.054 0.000 1.018 134 A CB -2.209 16.773 19.000 -0.030 0.000 1.130 134 A HN 0.392 nan 8.150 nan 0.000 0.873 135 N N 0.034 118.845 118.700 0.186 0.000 2.475 135 N HA 0.331 5.072 4.740 0.001 0.000 0.267 135 N C -0.068 175.598 175.510 0.259 0.000 1.169 135 N CA 0.079 53.242 53.050 0.189 0.000 0.947 135 N CB 0.872 39.417 38.487 0.098 0.000 1.061 135 N HN 0.651 nan 8.380 nan 0.000 0.466 136 L N 3.635 124.973 121.223 0.192 0.000 2.477 136 L HA 0.063 4.404 4.340 0.001 0.000 0.272 136 L C 0.885 177.664 176.870 -0.152 0.000 1.157 136 L CA 0.415 55.143 54.840 -0.186 0.000 0.889 136 L CB 0.299 42.241 42.059 -0.195 0.000 1.158 136 L HN 0.543 nan 8.230 nan 0.000 0.473 137 L N 5.889 126.989 121.223 -0.205 0.000 2.249 137 L HA 0.326 4.667 4.340 0.001 0.000 0.207 137 L C 0.590 177.409 176.870 -0.085 0.000 1.090 137 L CA 0.359 55.141 54.840 -0.097 0.000 0.802 137 L CB 0.093 42.114 42.059 -0.064 0.000 0.947 137 L HN 0.656 nan 8.230 nan 0.000 0.453 138 I N -0.956 119.550 120.570 -0.108 0.000 2.739 138 I HA 0.140 4.311 4.170 0.001 0.000 0.288 138 I C -1.542 174.586 176.117 0.018 0.000 1.582 138 I CA -0.443 60.843 61.300 -0.025 0.000 1.035 138 I CB 2.122 40.129 38.000 0.011 0.000 1.432 138 I HN -0.070 nan 8.210 nan 0.000 0.444 139 E N 4.560 124.772 120.200 0.021 0.000 2.221 139 E HA 0.602 4.953 4.350 0.001 0.000 0.268 139 E C -1.468 175.175 176.600 0.072 0.000 0.933 139 E CA -0.769 55.649 56.400 0.029 0.000 0.809 139 E CB 2.065 31.744 29.700 -0.034 0.000 1.190 139 E HN 0.337 nan 8.360 nan 0.000 0.406 140 Q N 1.436 121.265 119.800 0.047 0.000 2.281 140 Q HA 0.291 4.632 4.340 0.001 0.000 0.263 140 Q C -1.997 173.893 176.000 -0.184 0.000 0.989 140 Q CA -0.476 55.286 55.803 -0.069 0.000 0.852 140 Q CB 1.883 30.658 28.738 0.061 0.000 1.337 140 Q HN 0.321 nan 8.270 nan 0.000 0.418 141 V N 5.214 124.954 119.914 -0.291 0.000 2.509 141 V HA 0.528 4.649 4.120 0.001 0.000 0.284 141 V C -0.787 175.024 176.094 -0.471 0.000 1.047 141 V CA -0.188 61.920 62.300 -0.320 0.000 0.952 141 V CB 0.669 32.295 31.823 -0.328 0.000 0.988 141 V HN 0.737 nan 8.190 nan 0.000 0.469 142 Y N 3.317 123.519 120.300 -0.163 0.000 2.570 142 Y HA 0.693 5.244 4.550 0.001 0.000 0.345 142 Y C -0.630 175.088 175.900 -0.304 0.000 1.014 142 Y CA -0.875 57.175 58.100 -0.082 0.000 1.063 142 Y CB 1.955 40.449 38.460 0.056 0.000 1.272 142 Y HN 0.504 nan 8.280 nan 0.000 0.477 143 Y N -0.239 120.206 120.300 0.241 0.000 2.499 143 Y HA 0.532 5.083 4.550 0.001 0.000 0.347 143 Y C -0.346 175.561 175.900 0.012 0.000 0.987 143 Y CA -1.194 56.990 58.100 0.141 0.000 1.044 143 Y CB 2.321 40.893 38.460 0.187 0.000 1.245 143 Y HN 0.480 nan 8.280 nan 0.000 0.461 144 S N 3.476 119.242 115.700 0.110 0.000 2.451 144 S HA 0.834 5.305 4.470 0.001 0.000 0.301 144 S C -0.978 173.509 174.600 -0.188 0.000 1.116 144 S CA -0.514 57.626 58.200 -0.102 0.000 1.093 144 S CB 0.660 63.828 63.200 -0.054 0.000 1.017 144 S HN 0.468 nan 8.310 nan 0.000 0.482 145 I N 1.226 121.520 120.570 -0.460 0.000 3.239 145 I HA 0.686 4.857 4.170 0.001 0.000 0.314 145 I C 1.468 177.481 176.117 -0.173 0.000 1.126 145 I CA -0.048 61.006 61.300 -0.411 0.000 0.973 145 I CB 0.763 38.421 38.000 -0.569 0.000 1.252 145 I HN 1.003 nan 8.210 nan 0.000 0.463 146 G N 1.653 110.475 108.800 0.036 0.000 2.632 146 G HA2 -0.312 3.648 3.960 0.001 0.000 0.322 146 G HA3 -0.312 3.648 3.960 0.001 0.000 0.322 146 G C 1.002 175.977 174.900 0.126 0.000 1.326 146 G CA 0.809 45.998 45.100 0.148 0.000 0.986 146 G HN 1.152 nan 8.290 nan 0.000 0.541 147 G N -0.700 108.188 108.800 0.148 0.000 2.499 147 G HA2 0.363 4.324 3.960 0.001 0.000 0.221 147 G HA3 0.363 4.324 3.960 0.001 0.000 0.221 147 G C 1.593 176.558 174.900 0.108 0.000 1.109 147 G CA 1.999 47.170 45.100 0.118 0.000 0.749 147 G HN 2.558 nan 8.290 nan 0.000 0.568 148 G N -1.342 107.517 108.800 0.098 0.000 2.165 148 G HA2 0.040 4.001 3.960 0.001 0.000 0.144 148 G HA3 0.040 4.001 3.960 0.001 0.000 0.144 148 G C 0.192 175.125 174.900 0.055 0.000 1.049 148 G CA -0.172 44.958 45.100 0.049 0.000 0.741 148 G HN 0.885 nan 8.290 nan 0.000 0.493 149 F N 0.269 120.236 119.950 0.028 0.000 2.435 149 F HA 0.831 5.359 4.527 0.002 0.000 0.316 149 F C 0.152 175.975 175.800 0.038 0.000 1.220 149 F CA -1.236 56.775 58.000 0.020 0.000 1.241 149 F CB 0.603 39.604 39.000 0.001 0.000 1.234 149 F HN -0.000 nan 8.300 nan 0.000 0.569 150 I N 0.688 121.251 120.570 -0.011 0.000 2.740 150 I HA 0.579 4.750 4.170 0.001 0.000 0.303 150 I C -0.354 175.840 176.117 0.129 0.000 1.044 150 I CA -0.160 61.096 61.300 -0.072 0.000 1.064 150 I CB 2.344 40.357 38.000 0.021 0.000 1.249 150 I HN 0.908 nan 8.210 nan 0.000 0.433 151 T N 2.528 117.193 114.554 0.185 0.000 2.932 151 T HA 0.528 4.879 4.350 0.001 0.000 0.318 151 T C -0.780 174.164 174.700 0.407 0.000 1.265 151 T CA -0.436 61.858 62.100 0.325 0.000 1.036 151 T CB 0.839 69.886 68.868 0.298 0.000 1.209 151 T HN 0.753 nan 8.240 nan 0.000 0.484 152 T N 1.259 115.989 114.554 0.293 0.000 2.868 152 T HA 0.338 4.689 4.350 0.001 0.000 0.292 152 T C 1.314 176.154 174.700 0.233 0.000 1.028 152 T CA -0.222 61.934 62.100 0.093 0.000 1.059 152 T CB 1.097 69.943 68.868 -0.037 0.000 0.991 152 T HN 0.773 nan 8.240 nan 0.000 0.531 153 E N 1.193 121.476 120.200 0.138 0.000 2.068 153 E HA -0.283 4.068 4.350 0.001 0.000 0.207 153 E C 1.984 178.698 176.600 0.189 0.000 1.032 153 E CA 2.268 58.800 56.400 0.220 0.000 0.839 153 E CB -0.106 29.626 29.700 0.052 0.000 0.758 153 E HN 0.829 nan 8.360 nan 0.000 0.457 154 E N -0.395 119.866 120.200 0.102 0.000 2.435 154 E HA -0.098 4.253 4.350 0.001 0.000 0.195 154 E C 0.796 177.459 176.600 0.105 0.000 1.029 154 E CA 0.690 57.140 56.400 0.083 0.000 0.865 154 E CB 0.094 29.816 29.700 0.036 0.000 0.833 154 E HN 0.330 nan 8.360 nan 0.000 0.510 155 D N 0.046 120.526 120.400 0.134 0.000 2.350 155 D HA 0.066 4.707 4.640 0.001 0.000 0.213 155 D C 1.194 177.588 176.300 0.156 0.000 1.031 155 D CA -0.155 53.921 54.000 0.126 0.000 0.861 155 D CB -0.303 40.567 40.800 0.117 0.000 0.926 155 D HN 0.089 nan 8.370 nan 0.000 0.520 156 F N 1.788 121.777 119.950 0.066 0.000 2.091 156 F HA -0.210 4.317 4.527 0.001 0.000 0.299 156 F C 1.674 177.486 175.800 0.020 0.000 1.103 156 F CA 1.552 59.577 58.000 0.041 0.000 1.228 156 F CB 0.346 39.329 39.000 -0.028 0.000 0.984 156 F HN -0.122 nan 8.300 nan 0.000 0.477 157 D N -0.145 120.388 120.400 0.221 0.000 2.333 157 D HA -0.018 4.623 4.640 0.001 0.000 0.208 157 D C 0.852 177.177 176.300 0.041 0.000 0.984 157 D CA 0.365 54.442 54.000 0.128 0.000 0.873 157 D CB 0.034 40.921 40.800 0.146 0.000 0.935 157 D HN 0.331 nan 8.370 nan 0.000 0.521 158 K N 0.000 120.421 120.400 0.034 0.000 2.780 158 K HA 0.000 4.321 4.320 0.001 0.000 0.191 158 K CA 0.000 56.292 56.287 0.008 0.000 0.838 158 K CB 0.000 32.510 32.500 0.017 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543