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 1lqm_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELTWHDVLAE EKQQPYFLNT LQTVASERQS GVTIYPPQKD VFNAFRFTEL DATA SEQUENCE GDVKVVILGQ DPYHGPGQAH GLAFSVRPGI AIPPSLLNMY KELENTIPGF DATA SEQUENCE TRPNHGYLES WARQGVLLLN TVLTVRAGQA HSHASLGWET FTDKVISLIN DATA SEQUENCE QHREGVVFLL WGSHAQKKGA IIDKQRHHVL KAPHPSPLSA HRGFFGCNHF DATA SEQUENCE VLANQWLEQR GETPIDWMPV LPA 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.591 176.600 -0.015 0.000 1.382 4 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 4 E CB 0.000 29.700 29.700 0.000 0.000 0.812 5 L N 2.946 124.146 121.223 -0.038 0.000 2.265 5 L HA 0.622 4.960 4.340 -0.002 0.000 0.289 5 L C 0.410 177.216 176.870 -0.106 0.000 1.033 5 L CA -0.405 54.400 54.840 -0.057 0.000 0.814 5 L CB 1.860 43.883 42.059 -0.059 0.000 1.203 5 L HN 0.477 nan 8.230 nan 0.000 0.423 6 T N -1.734 112.793 114.554 -0.046 0.000 2.928 6 T HA 0.165 4.514 4.350 -0.002 0.000 0.284 6 T C 0.958 175.671 174.700 0.021 0.000 1.008 6 T CA -0.581 61.521 62.100 0.003 0.000 1.057 6 T CB 1.092 70.076 68.868 0.193 0.000 1.018 6 T HN 0.567 nan 8.240 nan 0.000 0.493 7 W N 0.450 121.803 121.300 0.088 0.000 2.321 7 W HA -0.180 4.479 4.660 -0.002 0.000 0.306 7 W C 2.619 179.156 176.519 0.031 0.000 1.217 7 W CA 1.418 58.792 57.345 0.049 0.000 1.257 7 W CB -0.486 29.007 29.460 0.054 0.000 1.145 7 W HN 0.899 nan 8.180 nan 0.000 0.509 8 H N -0.456 118.726 119.070 0.186 0.000 2.267 8 H HA -0.191 4.364 4.556 -0.002 0.000 0.297 8 H C 1.623 176.967 175.328 0.026 0.000 1.080 8 H CA 1.499 57.584 56.048 0.062 0.000 1.278 8 H CB -0.889 28.890 29.762 0.027 0.000 1.365 8 H HN 0.072 nan 8.280 nan 0.000 0.489 9 D N 0.722 121.192 120.400 0.118 0.000 2.191 9 D HA -0.156 4.483 4.640 -0.002 0.000 0.190 9 D C 2.249 178.547 176.300 -0.003 0.000 1.007 9 D CA 1.874 55.889 54.000 0.026 0.000 0.865 9 D CB -0.383 40.413 40.800 -0.006 0.000 0.929 9 D HN 0.399 nan 8.370 nan 0.000 0.447 10 V N -2.120 117.785 119.914 -0.014 0.000 3.506 10 V HA 0.149 4.268 4.120 -0.002 0.000 0.263 10 V C 1.874 177.978 176.094 0.016 0.000 1.203 10 V CA 0.431 62.694 62.300 -0.062 0.000 1.133 10 V CB -0.228 31.487 31.823 -0.180 0.000 0.802 10 V HN 0.108 nan 8.190 nan 0.000 0.459 11 L N -0.030 121.229 121.223 0.059 0.000 2.766 11 L HA 0.468 4.807 4.340 -0.002 0.000 0.242 11 L C 2.569 179.424 176.870 -0.025 0.000 1.136 11 L CA 0.617 55.468 54.840 0.017 0.000 0.933 11 L CB 0.015 42.083 42.059 0.015 0.000 1.241 11 L HN 0.288 nan 8.230 nan 0.000 0.522 12 A N 0.859 123.682 122.820 0.005 0.000 1.869 12 A HA -0.295 4.024 4.320 -0.002 0.000 0.218 12 A C 2.067 179.634 177.584 -0.028 0.000 1.203 12 A CA 2.280 54.312 52.037 -0.008 0.000 0.638 12 A CB -0.393 18.610 19.000 0.005 0.000 0.831 12 A HN 0.375 nan 8.150 nan 0.000 0.450 13 E N -0.628 119.565 120.200 -0.012 0.000 2.038 13 E HA -0.182 4.166 4.350 -0.002 0.000 0.195 13 E C 2.187 178.780 176.600 -0.012 0.000 1.000 13 E CA 1.456 57.854 56.400 -0.003 0.000 0.803 13 E CB -0.112 29.598 29.700 0.016 0.000 0.750 13 E HN 0.578 nan 8.360 nan 0.000 0.448 14 E N 0.379 120.567 120.200 -0.020 0.000 2.118 14 E HA -0.201 4.148 4.350 -0.002 0.000 0.195 14 E C 1.874 178.356 176.600 -0.197 0.000 0.992 14 E CA 0.782 57.165 56.400 -0.029 0.000 0.804 14 E CB -0.036 29.667 29.700 0.005 0.000 0.741 14 E HN 0.158 nan 8.360 nan 0.000 0.458 15 K N 0.326 120.563 120.400 -0.272 0.000 2.293 15 K HA -0.195 4.124 4.320 -0.002 0.000 0.204 15 K C 1.384 177.931 176.600 -0.088 0.000 1.045 15 K CA 1.084 57.145 56.287 -0.376 0.000 0.933 15 K CB -0.062 32.306 32.500 -0.220 0.000 0.736 15 K HN 0.115 nan 8.250 nan 0.000 0.463 16 Q N -0.612 119.162 119.800 -0.044 0.000 2.135 16 Q HA 0.147 4.486 4.340 -0.002 0.000 0.222 16 Q C 0.294 176.308 176.000 0.022 0.000 0.808 16 Q CA -0.112 55.697 55.803 0.011 0.000 1.049 16 Q CB 1.055 29.794 28.738 0.002 0.000 1.168 16 Q HN 0.184 nan 8.270 nan 0.000 0.483 17 Q N -0.020 119.798 119.800 0.030 0.000 2.225 17 Q HA 0.151 4.490 4.340 -0.002 0.000 0.177 17 Q C -1.529 174.510 176.000 0.066 0.000 1.073 17 Q CA -1.622 54.229 55.803 0.081 0.000 1.134 17 Q CB 0.341 29.180 28.738 0.168 0.000 1.210 17 Q HN 0.044 nan 8.270 nan 0.000 0.599 18 P HA -0.173 nan 4.420 nan 0.000 0.206 18 P C 1.213 178.540 177.300 0.044 0.000 1.209 18 P CA 1.583 64.732 63.100 0.082 0.000 0.923 18 P CB -0.628 31.133 31.700 0.100 0.000 0.761 19 Y N -0.727 119.579 120.300 0.010 0.000 2.133 19 Y HA -0.316 4.233 4.550 -0.002 0.000 0.279 19 Y C 2.184 178.047 175.900 -0.063 0.000 1.209 19 Y CA 1.476 59.562 58.100 -0.023 0.000 1.152 19 Y CB -2.014 36.456 38.460 0.017 0.000 0.961 19 Y HN -0.116 nan 8.280 nan 0.000 0.512 20 F N 0.553 119.786 119.950 -1.195 0.000 2.134 20 F HA -0.135 4.390 4.527 -0.002 0.000 0.299 20 F C 2.159 177.635 175.800 -0.540 0.000 1.097 20 F CA 1.649 59.043 58.000 -1.010 0.000 1.264 20 F CB -0.475 37.988 39.000 -0.894 0.000 1.001 20 F HN 0.165 nan 8.300 nan 0.000 0.479 21 L N -0.339 120.675 121.223 -0.349 0.000 2.156 21 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 21 L C 1.982 178.651 176.870 -0.335 0.000 1.095 21 L CA 1.414 56.068 54.840 -0.312 0.000 0.770 21 L CB -0.733 41.244 42.059 -0.137 0.000 0.914 21 L HN 0.211 nan 8.230 nan 0.000 0.439 22 N N -0.925 117.607 118.700 -0.280 0.000 2.058 22 N HA -0.182 4.556 4.740 -0.002 0.000 0.191 22 N C 1.619 176.924 175.510 -0.343 0.000 1.037 22 N CA 1.818 54.727 53.050 -0.235 0.000 0.848 22 N CB -0.130 38.269 38.487 -0.147 0.000 1.021 22 N HN 0.194 nan 8.380 nan 0.000 0.422 23 T N 1.387 115.649 114.554 -0.487 0.000 2.665 23 T HA -0.135 4.214 4.350 -0.002 0.000 0.268 23 T C 1.820 176.104 174.700 -0.694 0.000 1.035 23 T CA 0.933 62.624 62.100 -0.681 0.000 1.151 23 T CB -0.303 67.954 68.868 -1.017 0.000 0.862 23 T HN 0.042 nan 8.240 nan 0.000 0.438 24 L N 0.759 121.545 121.223 -0.727 0.000 2.046 24 L HA -0.042 4.297 4.340 -0.002 0.000 0.208 24 L C 2.648 179.334 176.870 -0.307 0.000 1.077 24 L CA 1.633 56.168 54.840 -0.507 0.000 0.747 24 L CB -1.077 40.684 42.059 -0.496 0.000 0.896 24 L HN 0.201 nan 8.230 nan 0.000 0.432 25 Q N -1.059 118.572 119.800 -0.282 0.000 2.030 25 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 25 Q C 2.173 178.067 176.000 -0.178 0.000 0.986 25 Q CA 2.666 58.356 55.803 -0.189 0.000 0.843 25 Q CB -0.424 28.215 28.738 -0.166 0.000 0.904 25 Q HN 0.446 nan 8.270 nan 0.000 0.420 26 T N -0.320 114.103 114.554 -0.220 0.000 2.607 26 T HA -0.177 4.171 4.350 -0.002 0.000 0.267 26 T C 1.763 176.346 174.700 -0.195 0.000 1.049 26 T CA 1.762 63.739 62.100 -0.205 0.000 1.162 26 T CB -0.561 68.153 68.868 -0.258 0.000 0.863 26 T HN 0.128 nan 8.240 nan 0.000 0.424 27 V N 1.497 121.265 119.914 -0.243 0.000 2.469 27 V HA -0.194 3.925 4.120 -0.002 0.000 0.251 27 V C 2.726 178.777 176.094 -0.072 0.000 1.064 27 V CA 1.724 63.925 62.300 -0.166 0.000 1.066 27 V CB -1.094 30.663 31.823 -0.111 0.000 0.667 27 V HN 0.561 nan 8.190 nan 0.000 0.461 28 A N -0.981 121.786 122.820 -0.088 0.000 1.970 28 A HA -0.096 4.223 4.320 -0.002 0.000 0.216 28 A C 2.452 180.007 177.584 -0.048 0.000 1.170 28 A CA 1.629 53.633 52.037 -0.055 0.000 0.645 28 A CB -0.390 18.572 19.000 -0.065 0.000 0.816 28 A HN 0.484 nan 8.150 nan 0.000 0.447 29 S N 0.040 115.702 115.700 -0.063 0.000 2.371 29 S HA -0.126 4.343 4.470 -0.002 0.000 0.224 29 S C 1.813 176.392 174.600 -0.035 0.000 1.029 29 S CA 1.308 59.478 58.200 -0.050 0.000 0.978 29 S CB -0.272 62.892 63.200 -0.061 0.000 0.833 29 S HN 0.683 nan 8.310 nan 0.000 0.466 30 E N 1.275 121.455 120.200 -0.033 0.000 2.085 30 E HA -0.141 4.207 4.350 -0.002 0.000 0.194 30 E C 2.326 178.921 176.600 -0.008 0.000 0.994 30 E CA 0.765 57.159 56.400 -0.011 0.000 0.801 30 E CB -0.193 29.519 29.700 0.020 0.000 0.743 30 E HN 0.404 nan 8.360 nan 0.000 0.453 31 R N 0.930 121.426 120.500 -0.008 0.000 2.083 31 R HA -0.175 4.164 4.340 -0.002 0.000 0.237 31 R C 2.415 178.708 176.300 -0.012 0.000 1.137 31 R CA 1.368 57.463 56.100 -0.009 0.000 0.951 31 R CB -0.372 29.926 30.300 -0.003 0.000 0.851 31 R HN 0.318 nan 8.270 nan 0.000 0.434 32 Q N 0.246 120.038 119.800 -0.015 0.000 2.124 32 Q HA -0.111 4.228 4.340 -0.002 0.000 0.202 32 Q C 2.092 178.084 176.000 -0.014 0.000 0.977 32 Q CA 1.940 57.734 55.803 -0.014 0.000 0.850 32 Q CB 0.020 28.747 28.738 -0.019 0.000 0.901 32 Q HN 0.397 nan 8.270 nan 0.000 0.429 33 S N -1.473 114.217 115.700 -0.016 0.000 2.522 33 S HA 0.116 4.584 4.470 -0.002 0.000 0.227 33 S C 1.299 175.890 174.600 -0.014 0.000 0.986 33 S CA 0.527 58.718 58.200 -0.015 0.000 0.929 33 S CB 0.608 63.799 63.200 -0.015 0.000 0.769 33 S HN 0.515 nan 8.310 nan 0.000 0.529 34 G N 0.160 108.951 108.800 -0.015 0.000 2.148 34 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.157 34 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.157 34 G C -0.178 174.706 174.900 -0.026 0.000 1.012 34 G CA -0.282 44.807 45.100 -0.017 0.000 0.677 34 G HN 0.512 nan 8.290 nan 0.000 0.506 35 V N 1.581 121.478 119.914 -0.028 0.000 2.498 35 V HA 0.512 4.631 4.120 -0.002 0.000 0.279 35 V C 0.923 176.973 176.094 -0.074 0.000 1.048 35 V CA 0.084 62.359 62.300 -0.042 0.000 0.967 35 V CB 1.476 33.287 31.823 -0.020 0.000 0.988 35 V HN 0.270 nan 8.190 nan 0.000 0.473 36 T N 6.961 121.439 114.554 -0.127 0.000 2.727 36 T HA 0.497 4.846 4.350 -0.002 0.000 0.295 36 T C -0.132 174.353 174.700 -0.358 0.000 0.915 36 T CA 0.284 62.246 62.100 -0.229 0.000 1.066 36 T CB -0.223 68.480 68.868 -0.274 0.000 0.891 36 T HN 0.373 nan 8.240 nan 0.000 0.516 37 I N 3.727 124.133 120.570 -0.273 0.000 2.441 37 I HA 0.407 4.576 4.170 -0.002 0.000 0.295 37 I C -0.867 175.124 176.117 -0.209 0.000 0.994 37 I CA -0.911 60.259 61.300 -0.217 0.000 1.144 37 I CB 1.262 39.272 38.000 0.015 0.000 1.314 37 I HN 0.473 nan 8.210 nan 0.000 0.445 38 Y N 7.168 127.473 120.300 0.009 0.000 2.409 38 Y HA 0.524 5.073 4.550 -0.002 0.000 0.339 38 Y C -2.212 173.664 175.900 -0.041 0.000 1.033 38 Y CA -2.842 55.259 58.100 0.001 0.000 1.094 38 Y CB 0.957 39.427 38.460 0.016 0.000 1.210 38 Y HN 0.338 nan 8.280 nan 0.000 0.456 39 P HA 0.350 nan 4.420 nan 0.000 0.317 39 P C -2.757 174.633 177.300 0.150 0.000 1.307 39 P CA -1.965 61.235 63.100 0.167 0.000 0.749 39 P CB 0.537 32.266 31.700 0.049 0.000 1.377 40 P HA 0.171 nan 4.420 nan 0.000 0.274 40 P C 1.050 178.394 177.300 0.073 0.000 1.237 40 P CA -0.018 63.150 63.100 0.114 0.000 0.793 40 P CB 0.229 31.998 31.700 0.114 0.000 0.977 41 Q N 2.181 122.022 119.800 0.068 0.000 2.050 41 Q HA -0.181 4.157 4.340 -0.002 0.000 0.202 41 Q C 1.839 177.889 176.000 0.084 0.000 0.980 41 Q CA 1.821 57.662 55.803 0.064 0.000 0.840 41 Q CB -0.811 27.980 28.738 0.087 0.000 0.898 41 Q HN 0.581 nan 8.270 nan 0.000 0.424 42 K N 0.306 120.762 120.400 0.093 0.000 2.259 42 K HA -0.226 4.092 4.320 -0.002 0.000 0.206 42 K C 0.697 177.361 176.600 0.107 0.000 1.044 42 K CA 1.922 58.272 56.287 0.106 0.000 0.931 42 K CB -0.157 32.402 32.500 0.099 0.000 0.726 42 K HN 0.071 nan 8.250 nan 0.000 0.467 43 D N 0.636 121.086 120.400 0.084 0.000 2.327 43 D HA 0.014 4.653 4.640 -0.002 0.000 0.205 43 D C 2.004 178.282 176.300 -0.036 0.000 0.989 43 D CA 0.426 54.464 54.000 0.062 0.000 0.873 43 D CB 0.002 40.861 40.800 0.098 0.000 0.955 43 D HN 0.038 nan 8.370 nan 0.000 0.515 44 V N 0.669 120.524 119.914 -0.098 0.000 2.311 44 V HA -0.280 3.839 4.120 -0.002 0.000 0.256 44 V C 1.293 177.067 176.094 -0.533 0.000 1.077 44 V CA 1.593 63.667 62.300 -0.376 0.000 1.067 44 V CB -0.561 30.964 31.823 -0.497 0.000 0.659 44 V HN 0.177 nan 8.190 nan 0.000 0.451 45 F N -0.358 119.571 119.950 -0.034 0.000 2.850 45 F HA 0.351 4.877 4.527 -0.002 0.000 0.306 45 F C 1.464 177.258 175.800 -0.010 0.000 1.162 45 F CA -0.410 57.610 58.000 0.034 0.000 1.327 45 F CB -0.570 38.401 39.000 -0.049 0.000 0.953 45 F HN -0.001 nan 8.300 nan 0.000 0.507 46 N N 1.326 119.982 118.700 -0.074 0.000 2.205 46 N HA -0.180 4.559 4.740 -0.002 0.000 0.186 46 N C 2.186 177.317 175.510 -0.632 0.000 1.015 46 N CA 1.256 54.015 53.050 -0.486 0.000 0.862 46 N CB -0.204 38.028 38.487 -0.425 0.000 0.986 46 N HN 0.376 nan 8.380 nan 0.000 0.429 47 A N -0.004 122.633 122.820 -0.304 0.000 1.908 47 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 47 A C 1.794 179.196 177.584 -0.303 0.000 1.181 47 A CA 1.171 53.012 52.037 -0.328 0.000 0.627 47 A CB -0.886 17.822 19.000 -0.487 0.000 0.818 47 A HN 0.315 nan 8.150 nan 0.000 0.445 48 F N -1.203 118.633 119.950 -0.190 0.000 2.615 48 F HA 0.129 4.654 4.527 -0.002 0.000 0.297 48 F C 2.422 178.240 175.800 0.029 0.000 1.124 48 F CA 0.707 58.609 58.000 -0.164 0.000 1.451 48 F CB -0.114 38.603 39.000 -0.473 0.000 1.103 48 F HN 0.061 nan 8.300 nan 0.000 0.569 49 R N -0.246 120.287 120.500 0.056 0.000 2.062 49 R HA -0.074 4.264 4.340 -0.002 0.000 0.229 49 R C 1.892 178.327 176.300 0.225 0.000 1.128 49 R CA 1.406 57.525 56.100 0.031 0.000 0.960 49 R CB -0.246 29.929 30.300 -0.209 0.000 0.855 49 R HN 0.178 nan 8.270 nan 0.000 0.432 50 F N -0.241 119.808 119.950 0.165 0.000 2.335 50 F HA 0.086 4.611 4.527 -0.002 0.000 0.296 50 F C 0.943 176.828 175.800 0.142 0.000 1.091 50 F CA 0.544 58.624 58.000 0.135 0.000 1.399 50 F CB -0.391 38.673 39.000 0.107 0.000 1.067 50 F HN -0.234 nan 8.300 nan 0.000 0.520 51 T N 0.973 115.725 114.554 0.330 0.000 2.809 51 T HA 0.320 4.668 4.350 -0.002 0.000 0.296 51 T C -0.364 174.564 174.700 0.380 0.000 1.015 51 T CA -0.540 61.729 62.100 0.282 0.000 0.954 51 T CB 2.001 71.002 68.868 0.222 0.000 0.950 51 T HN -0.189 nan 8.240 nan 0.000 0.450 52 E N 2.094 122.429 120.200 0.226 0.000 2.349 52 E HA 0.290 4.638 4.350 -0.002 0.000 0.262 52 E C 1.112 177.586 176.600 -0.210 0.000 1.088 52 E CA -0.711 55.739 56.400 0.084 0.000 0.899 52 E CB 0.589 30.313 29.700 0.040 0.000 1.044 52 E HN 0.489 nan 8.360 nan 0.000 0.420 53 L N 2.281 123.030 121.223 -0.789 0.000 2.021 53 L HA -0.202 4.136 4.340 -0.002 0.000 0.215 53 L C 1.725 178.358 176.870 -0.395 0.000 1.074 53 L CA 2.158 56.413 54.840 -0.976 0.000 0.760 53 L CB -0.624 40.782 42.059 -1.088 0.000 0.889 53 L HN 0.806 nan 8.230 nan 0.000 0.433 54 G N -1.183 107.470 108.800 -0.244 0.000 2.448 54 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.219 54 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.219 54 G C 0.886 175.747 174.900 -0.065 0.000 1.127 54 G CA 0.750 45.782 45.100 -0.115 0.000 0.766 54 G HN 0.436 nan 8.290 nan 0.000 0.552 55 D N 0.198 120.566 120.400 -0.054 0.000 2.328 55 D HA 0.107 4.745 4.640 -0.002 0.000 0.221 55 D C 0.647 176.945 176.300 -0.004 0.000 1.072 55 D CA -0.079 53.916 54.000 -0.009 0.000 0.850 55 D CB 0.685 41.501 40.800 0.026 0.000 0.922 55 D HN 0.068 nan 8.370 nan 0.000 0.516 56 V N 1.245 121.142 119.914 -0.027 0.000 2.508 56 V HA 0.060 4.179 4.120 -0.002 0.000 0.281 56 V C 1.246 177.318 176.094 -0.037 0.000 1.041 56 V CA 0.383 62.666 62.300 -0.027 0.000 1.016 56 V CB 1.584 33.382 31.823 -0.041 0.000 0.984 56 V HN -0.046 nan 8.190 nan 0.000 0.478 57 K N 3.067 123.439 120.400 -0.047 0.000 2.412 57 K HA 0.352 4.670 4.320 -0.002 0.000 0.201 57 K C -0.376 176.172 176.600 -0.085 0.000 1.275 57 K CA 0.193 56.463 56.287 -0.028 0.000 0.910 57 K CB 1.082 33.575 32.500 -0.011 0.000 1.346 57 K HN 0.472 nan 8.250 nan 0.000 0.490 58 V N 1.844 121.694 119.914 -0.106 0.000 2.823 58 V HA 0.451 4.569 4.120 -0.002 0.000 0.312 58 V C -0.886 175.087 176.094 -0.202 0.000 1.072 58 V CA -0.956 61.258 62.300 -0.144 0.000 0.937 58 V CB 2.289 34.122 31.823 0.016 0.000 1.013 58 V HN -0.160 nan 8.190 nan 0.000 0.430 59 V N 4.714 124.425 119.914 -0.339 0.000 2.569 59 V HA 0.540 4.659 4.120 -0.002 0.000 0.301 59 V C -0.667 175.303 176.094 -0.206 0.000 1.044 59 V CA -0.304 61.817 62.300 -0.300 0.000 0.874 59 V CB 1.867 33.368 31.823 -0.535 0.000 1.002 59 V HN 0.708 nan 8.190 nan 0.000 0.424 60 I N 5.373 125.875 120.570 -0.113 0.000 2.362 60 I HA 0.427 4.595 4.170 -0.002 0.000 0.289 60 I C -0.780 175.298 176.117 -0.066 0.000 0.994 60 I CA -0.698 60.498 61.300 -0.174 0.000 1.158 60 I CB 1.799 39.745 38.000 -0.090 0.000 1.315 60 I HN 0.345 nan 8.210 nan 0.000 0.451 61 L N 5.375 126.535 121.223 -0.105 0.000 2.326 61 L HA 0.639 4.978 4.340 -0.002 0.000 0.278 61 L C 0.638 177.511 176.870 0.005 0.000 1.092 61 L CA 0.439 55.259 54.840 -0.034 0.000 0.810 61 L CB 1.403 43.446 42.059 -0.026 0.000 1.153 61 L HN 0.690 nan 8.230 nan 0.000 0.439 62 G N 1.836 110.567 108.800 -0.115 0.000 2.932 62 G HA2 0.542 4.501 3.960 -0.002 0.000 0.283 62 G HA3 0.542 4.501 3.960 -0.002 0.000 0.283 62 G C -0.320 174.495 174.900 -0.141 0.000 1.336 62 G CA -0.259 44.659 45.100 -0.304 0.000 1.056 62 G HN 0.570 nan 8.290 nan 0.000 0.522 63 Q N -1.094 118.596 119.800 -0.184 0.000 2.429 63 Q HA 0.225 4.563 4.340 -0.002 0.000 0.230 63 Q C -0.484 175.458 176.000 -0.096 0.000 0.970 63 Q CA -0.035 55.735 55.803 -0.055 0.000 0.778 63 Q CB 0.335 29.020 28.738 -0.088 0.000 2.016 63 Q HN 0.692 nan 8.270 nan 0.000 0.543 64 D N 0.333 120.654 120.400 -0.132 0.000 2.493 64 D HA 0.392 5.031 4.640 -0.002 0.000 0.239 64 D C -2.693 173.453 176.300 -0.257 0.000 1.049 64 D CA -2.143 51.767 54.000 -0.149 0.000 1.008 64 D CB 0.334 41.119 40.800 -0.026 0.000 1.398 64 D HN -0.141 nan 8.370 nan 0.000 0.513 65 P HA 0.038 nan 4.420 nan 0.000 0.268 65 P C -0.589 176.591 177.300 -0.200 0.000 1.208 65 P CA 0.046 62.980 63.100 -0.275 0.000 0.777 65 P CB 0.018 31.619 31.700 -0.165 0.000 0.875 66 Y N 1.821 122.017 120.300 -0.174 0.000 2.677 66 Y HA -0.019 4.530 4.550 -0.002 0.000 0.335 66 Y C 1.978 177.778 175.900 -0.166 0.000 1.162 66 Y CA 0.410 58.357 58.100 -0.254 0.000 1.483 66 Y CB -0.586 37.751 38.460 -0.205 0.000 1.209 66 Y HN 0.517 nan 8.280 nan 0.000 0.528 67 H N 0.213 119.404 119.070 0.202 0.000 2.559 67 H HA 0.180 4.734 4.556 -0.002 0.000 0.273 67 H C 1.128 176.632 175.328 0.294 0.000 1.000 67 H CA -0.120 56.076 56.048 0.246 0.000 1.195 67 H CB -0.373 29.471 29.762 0.138 0.000 1.368 67 H HN 0.577 nan 8.280 nan 0.000 0.592 68 G N 1.085 110.041 108.800 0.260 0.000 2.562 68 G HA2 0.378 4.337 3.960 -0.002 0.000 0.275 68 G HA3 0.378 4.337 3.960 -0.002 0.000 0.275 68 G C -2.450 172.325 174.900 -0.207 0.000 1.196 68 G CA -1.629 43.563 45.100 0.154 0.000 0.908 68 G HN 0.185 nan 8.290 nan 0.000 0.524 69 P HA 0.240 nan 4.420 nan 0.000 0.279 69 P C 0.859 177.995 177.300 -0.273 0.000 1.239 69 P CA 0.849 63.740 63.100 -0.348 0.000 0.789 69 P CB 1.402 33.107 31.700 0.008 0.000 0.933 70 G N 2.003 110.626 108.800 -0.295 0.000 2.328 70 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.256 70 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.256 70 G C 1.039 175.873 174.900 -0.110 0.000 1.014 70 G CA 0.649 45.661 45.100 -0.146 0.000 0.620 70 G HN 0.543 nan 8.290 nan 0.000 0.530 71 Q N 0.587 120.293 119.800 -0.156 0.000 1.732 71 Q HA 0.302 4.641 4.340 -0.002 0.000 0.350 71 Q C 2.065 178.142 176.000 0.129 0.000 0.976 71 Q CA 0.951 56.727 55.803 -0.045 0.000 0.895 71 Q CB -0.291 28.388 28.738 -0.098 0.000 0.934 71 Q HN 1.026 nan 8.270 nan 0.000 0.413 72 A N 1.207 124.109 122.820 0.136 0.000 2.520 72 A HA 0.043 4.362 4.320 -0.002 0.000 0.235 72 A C -0.087 177.569 177.584 0.120 0.000 1.065 72 A CA 0.719 52.817 52.037 0.103 0.000 0.764 72 A CB -0.240 18.743 19.000 -0.027 0.000 1.002 72 A HN 0.752 nan 8.150 nan 0.000 0.502 73 H N -1.160 117.944 119.070 0.057 0.000 3.043 73 H HA 0.473 5.028 4.556 -0.002 0.000 0.244 73 H C 0.626 175.996 175.328 0.070 0.000 1.199 73 H CA 0.278 56.378 56.048 0.087 0.000 0.956 73 H CB -0.201 29.665 29.762 0.172 0.000 2.305 73 H HN 1.579 nan 8.280 nan 0.000 0.665 74 G N 0.357 109.044 108.800 -0.188 0.000 2.195 74 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.224 74 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.224 74 G C -0.250 174.484 174.900 -0.277 0.000 0.990 74 G CA 0.072 45.048 45.100 -0.206 0.000 0.639 74 G HN 0.362 nan 8.290 nan 0.000 0.514 75 L N 1.035 122.012 121.223 -0.410 0.000 2.329 75 L HA 0.789 5.127 4.340 -0.002 0.000 0.279 75 L C 1.003 177.706 176.870 -0.277 0.000 1.014 75 L CA -0.731 53.944 54.840 -0.275 0.000 0.814 75 L CB 1.870 43.825 42.059 -0.172 0.000 1.257 75 L HN 0.300 nan 8.230 nan 0.000 0.424 76 A N 2.092 124.790 122.820 -0.203 0.000 2.520 76 A HA 0.277 4.596 4.320 -0.002 0.000 0.235 76 A C 0.664 178.185 177.584 -0.105 0.000 1.065 76 A CA 0.281 52.144 52.037 -0.289 0.000 0.764 76 A CB -0.382 18.499 19.000 -0.198 0.000 1.002 76 A HN 0.797 nan 8.150 nan 0.000 0.502 77 F N 0.349 120.193 119.950 -0.177 0.000 2.606 77 F HA -0.289 4.237 4.527 -0.002 0.000 0.630 77 F C 1.604 177.448 175.800 0.073 0.000 0.491 77 F CA 1.962 59.939 58.000 -0.038 0.000 0.689 77 F CB -1.763 37.270 39.000 0.056 0.000 1.599 77 F HN 0.724 nan 8.300 nan 0.000 0.256 78 S N 1.572 117.375 115.700 0.172 0.000 2.546 78 S HA 0.429 4.898 4.470 -0.002 0.000 0.290 78 S C 0.036 174.821 174.600 0.309 0.000 1.290 78 S CA -0.144 58.165 58.200 0.183 0.000 1.069 78 S CB 0.497 63.760 63.200 0.105 0.000 0.846 78 S HN 0.758 nan 8.310 nan 0.000 0.495 79 V N 3.574 123.742 119.914 0.424 0.000 3.267 79 V HA 0.693 4.812 4.120 -0.002 0.000 0.317 79 V C 0.305 176.700 176.094 0.502 0.000 1.131 79 V CA -1.368 61.193 62.300 0.436 0.000 1.031 79 V CB 0.940 32.880 31.823 0.195 0.000 1.159 79 V HN 0.889 nan 8.190 nan 0.000 0.454 80 R N 0.904 121.572 120.500 0.279 0.000 2.531 80 R HA 0.423 4.762 4.340 -0.002 0.000 0.273 80 R C -2.487 173.774 176.300 -0.065 0.000 1.070 80 R CA -1.571 54.530 56.100 0.002 0.000 1.112 80 R CB 0.667 30.929 30.300 -0.064 0.000 1.049 80 R HN 0.557 nan 8.270 nan 0.000 0.508 81 P HA 0.025 nan 4.420 nan 0.000 0.269 81 P C 0.520 177.749 177.300 -0.120 0.000 1.209 81 P CA 0.528 63.508 63.100 -0.201 0.000 0.776 81 P CB 0.677 32.143 31.700 -0.391 0.000 0.876 82 G N 1.619 110.389 108.800 -0.049 0.000 2.234 82 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.235 82 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.235 82 G C 0.087 174.974 174.900 -0.022 0.000 0.997 82 G CA -0.390 44.687 45.100 -0.038 0.000 0.623 82 G HN 0.460 nan 8.290 nan 0.000 0.514 83 I N 2.077 122.638 120.570 -0.016 0.000 2.440 83 I HA 0.618 4.787 4.170 -0.002 0.000 0.294 83 I C 1.220 177.332 176.117 -0.008 0.000 0.995 83 I CA -0.562 60.724 61.300 -0.023 0.000 1.306 83 I CB 0.869 38.849 38.000 -0.033 0.000 1.407 83 I HN 0.406 nan 8.210 nan 0.000 0.501 84 A N 6.933 129.735 122.820 -0.030 0.000 2.540 84 A HA 0.210 4.528 4.320 -0.002 0.000 0.239 84 A C 0.366 177.928 177.584 -0.037 0.000 1.061 84 A CA -0.176 51.847 52.037 -0.023 0.000 0.758 84 A CB -0.253 18.726 19.000 -0.036 0.000 0.991 84 A HN 0.654 nan 8.150 nan 0.000 0.502 85 I N 4.338 124.909 120.570 0.002 0.000 2.664 85 I HA 0.048 4.217 4.170 -0.002 0.000 0.284 85 I C -1.736 174.349 176.117 -0.053 0.000 1.154 85 I CA -1.091 60.207 61.300 -0.004 0.000 1.402 85 I CB 0.471 38.504 38.000 0.055 0.000 1.395 85 I HN 0.467 nan 8.210 nan 0.000 0.545 86 P HA 0.099 nan 4.420 nan 0.000 0.268 86 P C -2.022 175.254 177.300 -0.040 0.000 1.205 86 P CA -1.097 61.938 63.100 -0.108 0.000 0.771 86 P CB 0.077 31.680 31.700 -0.162 0.000 0.858 87 P HA -0.246 nan 4.420 nan 0.000 0.219 87 P C 1.381 178.658 177.300 -0.038 0.000 1.161 87 P CA 1.940 65.033 63.100 -0.011 0.000 0.909 87 P CB -0.211 31.491 31.700 0.005 0.000 0.793 88 S N -1.269 114.426 115.700 -0.009 0.000 2.402 88 S HA -0.109 4.359 4.470 -0.002 0.000 0.229 88 S C 1.778 176.262 174.600 -0.192 0.000 1.021 88 S CA 0.797 58.934 58.200 -0.104 0.000 0.974 88 S CB -0.966 62.282 63.200 0.080 0.000 0.800 88 S HN 0.059 nan 8.310 nan 0.000 0.484 89 L N 1.374 122.540 121.223 -0.096 0.000 2.072 89 L HA 0.089 4.427 4.340 -0.002 0.000 0.205 89 L C 2.002 178.646 176.870 -0.378 0.000 1.079 89 L CA 1.219 55.907 54.840 -0.254 0.000 0.752 89 L CB -0.540 41.394 42.059 -0.208 0.000 0.906 89 L HN 0.246 nan 8.230 nan 0.000 0.436 90 L N 0.105 121.210 121.223 -0.197 0.000 2.042 90 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 90 L C 2.170 179.078 176.870 0.063 0.000 1.076 90 L CA 1.765 56.585 54.840 -0.033 0.000 0.749 90 L CB -1.073 41.006 42.059 0.034 0.000 0.893 90 L HN 0.357 nan 8.230 nan 0.000 0.432 91 N N -0.791 117.905 118.700 -0.007 0.000 2.188 91 N HA -0.153 4.586 4.740 -0.002 0.000 0.184 91 N C 1.831 177.438 175.510 0.162 0.000 1.018 91 N CA 1.715 54.822 53.050 0.096 0.000 0.858 91 N CB -0.253 38.100 38.487 -0.222 0.000 0.989 91 N HN 0.410 nan 8.380 nan 0.000 0.426 92 M N -0.580 118.980 119.600 -0.066 0.000 2.080 92 M HA -0.200 4.279 4.480 -0.002 0.000 0.260 92 M C 1.557 177.950 176.300 0.156 0.000 1.068 92 M CA 1.304 56.645 55.300 0.068 0.000 1.109 92 M CB -0.319 32.239 32.600 -0.070 0.000 1.342 92 M HN 0.106 nan 8.290 nan 0.000 0.405 93 Y N 0.983 121.317 120.300 0.057 0.000 2.165 93 Y HA -0.241 4.308 4.550 -0.002 0.000 0.286 93 Y C 2.299 178.273 175.900 0.124 0.000 1.155 93 Y CA 1.276 59.448 58.100 0.120 0.000 1.164 93 Y CB -0.898 37.655 38.460 0.155 0.000 0.978 93 Y HN 0.235 nan 8.280 nan 0.000 0.513 94 K N -0.228 120.344 120.400 0.287 0.000 2.026 94 K HA -0.236 4.083 4.320 -0.002 0.000 0.208 94 K C 2.050 178.682 176.600 0.054 0.000 1.048 94 K CA 1.648 58.021 56.287 0.144 0.000 0.929 94 K CB -0.226 32.319 32.500 0.075 0.000 0.713 94 K HN 0.119 nan 8.250 nan 0.000 0.439 95 E N 1.457 121.734 120.200 0.129 0.000 2.033 95 E HA -0.195 4.154 4.350 -0.002 0.000 0.199 95 E C 1.853 178.354 176.600 -0.165 0.000 1.011 95 E CA 1.413 57.828 56.400 0.025 0.000 0.815 95 E CB -0.334 29.416 29.700 0.083 0.000 0.755 95 E HN 0.183 nan 8.360 nan 0.000 0.451 96 L N 0.449 121.426 121.223 -0.410 0.000 2.129 96 L HA -0.220 4.118 4.340 -0.002 0.000 0.212 96 L C 2.568 179.098 176.870 -0.566 0.000 1.087 96 L CA 1.677 55.999 54.840 -0.863 0.000 0.757 96 L CB -0.396 40.639 42.059 -1.706 0.000 0.896 96 L HN 0.261 nan 8.230 nan 0.000 0.434 97 E N 0.123 120.265 120.200 -0.096 0.000 2.028 97 E HA -0.202 4.147 4.350 -0.002 0.000 0.191 97 E C 1.733 178.367 176.600 0.057 0.000 0.988 97 E CA 1.581 58.125 56.400 0.241 0.000 0.799 97 E CB -0.162 29.667 29.700 0.216 0.000 0.755 97 E HN 0.648 nan 8.360 nan 0.000 0.447 98 N N -0.361 118.325 118.700 -0.024 0.000 2.512 98 N HA -0.084 4.655 4.740 -0.002 0.000 0.183 98 N C 1.545 177.027 175.510 -0.047 0.000 1.073 98 N CA 1.234 54.257 53.050 -0.045 0.000 0.911 98 N CB 0.198 38.633 38.487 -0.087 0.000 0.964 98 N HN 0.186 nan 8.380 nan 0.000 0.447 99 T N -2.041 112.471 114.554 -0.071 0.000 3.056 99 T HA 0.250 4.598 4.350 -0.002 0.000 0.241 99 T C 0.629 175.311 174.700 -0.030 0.000 1.006 99 T CA -0.102 61.964 62.100 -0.057 0.000 1.115 99 T CB 0.087 68.911 68.868 -0.073 0.000 0.939 99 T HN -0.069 nan 8.240 nan 0.000 0.462 100 I N 3.647 124.187 120.570 -0.049 0.000 2.315 100 I HA 0.385 4.553 4.170 -0.002 0.000 0.291 100 I C -2.617 173.554 176.117 0.089 0.000 1.006 100 I CA -2.846 58.470 61.300 0.027 0.000 1.265 100 I CB 1.532 39.549 38.000 0.028 0.000 1.387 100 I HN 0.021 nan 8.210 nan 0.000 0.475 101 P HA 0.149 nan 4.420 nan 0.000 0.271 101 P C 0.824 178.183 177.300 0.098 0.000 1.220 101 P CA 0.414 63.559 63.100 0.075 0.000 0.768 101 P CB 0.886 32.618 31.700 0.053 0.000 0.848 102 G N 2.730 111.582 108.800 0.086 0.000 2.299 102 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.237 102 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.237 102 G C 0.134 175.082 174.900 0.081 0.000 1.027 102 G CA -0.297 44.844 45.100 0.069 0.000 0.619 102 G HN 0.557 nan 8.290 nan 0.000 0.513 103 F N 2.683 122.630 119.950 -0.004 0.000 2.607 103 F HA 0.514 5.040 4.527 -0.002 0.000 0.374 103 F C 0.606 176.376 175.800 -0.051 0.000 1.104 103 F CA 1.364 59.353 58.000 -0.018 0.000 1.296 103 F CB 1.101 40.093 39.000 -0.013 0.000 1.085 103 F HN 0.187 nan 8.300 nan 0.000 0.584 104 T N 6.899 120.963 114.554 -0.817 0.000 2.952 104 T HA 0.297 4.646 4.350 -0.002 0.000 0.305 104 T C -0.549 173.681 174.700 -0.784 0.000 1.064 104 T CA -0.875 60.888 62.100 -0.562 0.000 1.008 104 T CB 0.784 69.470 68.868 -0.303 0.000 1.078 104 T HN 0.803 nan 8.240 nan 0.000 0.459 105 R N 4.321 124.529 120.500 -0.486 0.000 2.486 105 R HA 0.015 4.354 4.340 -0.002 0.000 0.304 105 R C -1.513 174.500 176.300 -0.478 0.000 0.913 105 R CA -0.666 55.153 56.100 -0.468 0.000 1.124 105 R CB 0.475 30.658 30.300 -0.195 0.000 0.891 105 R HN 0.527 nan 8.270 nan 0.000 0.410 106 P HA -0.120 nan 4.420 nan 0.000 0.216 106 P C 0.409 177.517 177.300 -0.321 0.000 1.153 106 P CA 1.981 64.750 63.100 -0.553 0.000 0.848 106 P CB 0.072 31.262 31.700 -0.850 0.000 0.787 107 N N -2.526 116.059 118.700 -0.192 0.000 3.002 107 N HA -0.171 4.568 4.740 -0.002 0.000 0.229 107 N C 0.155 175.716 175.510 0.085 0.000 0.927 107 N CA 1.077 54.110 53.050 -0.028 0.000 0.980 107 N CB -2.786 35.693 38.487 -0.013 0.000 1.077 107 N HN 0.788 nan 8.380 nan 0.000 0.572 108 H N -5.350 113.777 119.070 0.095 0.000 3.037 108 H HA 0.686 5.241 4.556 -0.002 0.000 0.355 108 H C 0.611 176.070 175.328 0.218 0.000 1.263 108 H CA -0.120 56.000 56.048 0.121 0.000 1.129 108 H CB 1.359 31.171 29.762 0.083 0.000 1.861 108 H HN 0.565 nan 8.280 nan 0.000 0.546 109 G N 0.551 109.603 108.800 0.420 0.000 3.690 109 G HA2 0.022 3.980 3.960 -0.002 0.000 0.283 109 G HA3 0.022 3.980 3.960 -0.002 0.000 0.283 109 G C -0.943 174.183 174.900 0.377 0.000 1.057 109 G CA -0.198 45.094 45.100 0.320 0.000 0.821 109 G HN 0.501 nan 8.290 nan 0.000 0.526 110 Y N 1.949 122.463 120.300 0.356 0.000 2.585 110 Y HA 0.333 4.881 4.550 -0.002 0.000 0.354 110 Y C 0.861 176.830 175.900 0.115 0.000 1.024 110 Y CA -1.150 57.041 58.100 0.151 0.000 1.321 110 Y CB 0.377 38.779 38.460 -0.097 0.000 1.151 110 Y HN 0.004 nan 8.280 nan 0.000 0.525 111 L N 5.626 126.718 121.223 -0.218 0.000 2.888 111 L HA 0.137 4.475 4.340 -0.002 0.000 0.237 111 L C 1.644 178.353 176.870 -0.270 0.000 1.288 111 L CA 0.144 54.774 54.840 -0.350 0.000 1.110 111 L CB -0.176 41.658 42.059 -0.374 0.000 1.441 111 L HN 0.652 nan 8.230 nan 0.000 0.474 112 E N 1.054 120.945 120.200 -0.514 0.000 2.028 112 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 112 E C 2.088 178.621 176.600 -0.111 0.000 0.988 112 E CA 1.678 57.847 56.400 -0.386 0.000 0.799 112 E CB 0.268 29.598 29.700 -0.617 0.000 0.755 112 E HN 0.599 nan 8.360 nan 0.000 0.447 113 S N 0.153 115.831 115.700 -0.036 0.000 2.423 113 S HA -0.202 4.267 4.470 -0.002 0.000 0.238 113 S C 1.520 176.285 174.600 0.275 0.000 1.028 113 S CA 1.200 59.470 58.200 0.115 0.000 1.000 113 S CB -0.631 62.672 63.200 0.173 0.000 0.797 113 S HN 0.374 nan 8.310 nan 0.000 0.487 114 W N 1.925 123.246 121.300 0.035 0.000 2.436 114 W HA 0.380 5.039 4.660 -0.002 0.000 0.284 114 W C 2.885 179.431 176.519 0.045 0.000 1.225 114 W CA -0.370 57.009 57.345 0.056 0.000 1.271 114 W CB -1.171 28.399 29.460 0.183 0.000 1.114 114 W HN 0.418 nan 8.180 nan 0.000 0.559 115 A N 0.291 123.292 122.820 0.302 0.000 1.897 115 A HA -0.108 4.210 4.320 -0.002 0.000 0.215 115 A C 2.122 179.814 177.584 0.180 0.000 1.181 115 A CA 1.044 53.230 52.037 0.247 0.000 0.620 115 A CB -0.505 18.695 19.000 0.333 0.000 0.821 115 A HN 0.028 nan 8.150 nan 0.000 0.443 116 R N 0.280 120.854 120.500 0.123 0.000 2.159 116 R HA -0.124 4.214 4.340 -0.002 0.000 0.237 116 R C 1.704 178.041 176.300 0.061 0.000 1.131 116 R CA 1.385 57.534 56.100 0.082 0.000 0.982 116 R CB -0.638 29.680 30.300 0.031 0.000 0.868 116 R HN 0.725 nan 8.270 nan 0.000 0.453 117 Q N -0.721 119.106 119.800 0.044 0.000 2.444 117 Q HA 0.104 4.443 4.340 -0.002 0.000 0.206 117 Q C 0.560 176.541 176.000 -0.031 0.000 0.948 117 Q CA 0.654 56.445 55.803 -0.021 0.000 0.946 117 Q CB 0.651 29.327 28.738 -0.103 0.000 1.027 117 Q HN 0.567 nan 8.270 nan 0.000 0.513 118 G N 0.150 108.961 108.800 0.018 0.000 2.159 118 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.170 118 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.170 118 G C -0.132 174.779 174.900 0.019 0.000 1.007 118 G CA -0.432 44.676 45.100 0.014 0.000 0.672 118 G HN 0.151 nan 8.290 nan 0.000 0.507 119 V N 1.552 121.502 119.914 0.060 0.000 2.364 119 V HA 0.595 4.714 4.120 -0.002 0.000 0.272 119 V C 0.330 176.502 176.094 0.130 0.000 1.036 119 V CA -0.656 61.705 62.300 0.101 0.000 0.880 119 V CB 1.483 33.426 31.823 0.200 0.000 0.991 119 V HN 0.351 nan 8.190 nan 0.000 0.460 120 L N 7.343 128.602 121.223 0.060 0.000 2.282 120 L HA 0.442 4.781 4.340 -0.002 0.000 0.287 120 L C -0.162 176.709 176.870 0.003 0.000 1.075 120 L CA 0.304 55.153 54.840 0.015 0.000 0.839 120 L CB 0.545 42.593 42.059 -0.018 0.000 1.219 120 L HN 0.541 nan 8.230 nan 0.000 0.434 121 L N 6.478 127.722 121.223 0.034 0.000 2.389 121 L HA 0.299 4.638 4.340 -0.002 0.000 0.265 121 L C -0.408 176.405 176.870 -0.096 0.000 1.167 121 L CA -0.267 54.602 54.840 0.049 0.000 1.045 121 L CB 0.360 42.498 42.059 0.132 0.000 1.351 121 L HN 0.500 nan 8.230 nan 0.000 0.419 122 L N 2.450 123.591 121.223 -0.136 0.000 2.289 122 L HA 0.476 4.814 4.340 -0.002 0.000 0.285 122 L C -0.200 176.573 176.870 -0.162 0.000 1.049 122 L CA 0.094 54.810 54.840 -0.207 0.000 0.804 122 L CB 0.947 42.861 42.059 -0.241 0.000 1.195 122 L HN 0.309 nan 8.230 nan 0.000 0.428 123 N N 2.145 120.730 118.700 -0.192 0.000 2.479 123 N HA 0.167 4.905 4.740 -0.002 0.000 0.285 123 N C 0.929 176.378 175.510 -0.103 0.000 1.075 123 N CA 0.554 53.489 53.050 -0.193 0.000 0.967 123 N CB 1.952 40.275 38.487 -0.272 0.000 1.137 123 N HN 0.873 nan 8.380 nan 0.000 0.472 124 T N -1.130 113.402 114.554 -0.037 0.000 2.759 124 T HA -0.070 4.279 4.350 -0.002 0.000 0.269 124 T C 0.955 175.699 174.700 0.073 0.000 1.042 124 T CA 0.969 63.098 62.100 0.048 0.000 1.140 124 T CB 0.020 68.951 68.868 0.105 0.000 0.864 124 T HN 0.171 nan 8.240 nan 0.000 0.455 125 V N 2.055 121.961 119.914 -0.014 0.000 2.448 125 V HA 0.401 4.520 4.120 -0.002 0.000 0.295 125 V C 0.825 176.671 176.094 -0.414 0.000 1.025 125 V CA -0.792 61.452 62.300 -0.094 0.000 0.859 125 V CB 1.766 33.603 31.823 0.022 0.000 0.988 125 V HN 0.385 nan 8.190 nan 0.000 0.431 126 L N 3.585 124.203 121.223 -1.009 0.000 2.558 126 L HA 0.202 4.541 4.340 -0.002 0.000 0.225 126 L C 0.860 177.255 176.870 -0.792 0.000 1.128 126 L CA 0.415 54.597 54.840 -1.096 0.000 0.868 126 L CB -0.313 40.771 42.059 -1.625 0.000 1.006 126 L HN 0.827 nan 8.230 nan 0.000 0.454 127 T N -3.200 111.050 114.554 -0.507 0.000 2.864 127 T HA 0.699 5.048 4.350 -0.002 0.000 0.299 127 T C -0.803 173.903 174.700 0.011 0.000 1.166 127 T CA -0.749 61.319 62.100 -0.054 0.000 1.007 127 T CB 2.872 71.930 68.868 0.317 0.000 1.219 127 T HN -0.202 nan 8.240 nan 0.000 0.506 128 V N 0.189 120.048 119.914 -0.092 0.000 3.077 128 V HA 0.548 4.666 4.120 -0.002 0.000 0.299 128 V C -1.325 174.575 176.094 -0.323 0.000 1.276 128 V CA -1.082 61.051 62.300 -0.279 0.000 0.993 128 V CB 2.375 34.169 31.823 -0.049 0.000 1.076 128 V HN 0.984 nan 8.190 nan 0.000 0.434 129 R N 3.867 124.120 120.500 -0.411 0.000 2.248 129 R HA 0.553 4.891 4.340 -0.002 0.000 0.328 129 R C 0.322 176.532 176.300 -0.150 0.000 1.067 129 R CA 0.179 56.122 56.100 -0.262 0.000 0.924 129 R CB 1.135 31.313 30.300 -0.204 0.000 1.013 129 R HN 0.941 nan 8.270 nan 0.000 0.454 130 A N 2.499 125.179 122.820 -0.235 0.000 2.581 130 A HA 0.195 4.514 4.320 -0.002 0.000 0.257 130 A C 1.448 179.014 177.584 -0.031 0.000 1.022 130 A CA 1.227 53.181 52.037 -0.137 0.000 0.812 130 A CB -0.536 18.243 19.000 -0.369 0.000 0.918 130 A HN 1.025 nan 8.150 nan 0.000 0.516 131 G N 1.921 110.735 108.800 0.024 0.000 2.490 131 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.214 131 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.214 131 G C 0.214 174.934 174.900 -0.300 0.000 1.151 131 G CA 0.356 45.374 45.100 -0.137 0.000 0.684 131 G HN 1.040 nan 8.290 nan 0.000 0.518 132 Q N 1.653 121.351 119.800 -0.170 0.000 2.390 132 Q HA 0.725 5.064 4.340 -0.002 0.000 0.249 132 Q C 0.313 176.280 176.000 -0.054 0.000 0.996 132 Q CA 0.273 55.993 55.803 -0.138 0.000 0.899 132 Q CB 1.683 30.374 28.738 -0.078 0.000 1.216 132 Q HN 0.889 nan 8.270 nan 0.000 0.465 133 A N 2.131 124.942 122.820 -0.015 0.000 2.462 133 A HA 0.083 4.402 4.320 -0.002 0.000 0.243 133 A C 0.382 178.079 177.584 0.189 0.000 1.076 133 A CA 0.254 52.440 52.037 0.247 0.000 0.773 133 A CB -0.068 19.131 19.000 0.332 0.000 1.010 133 A HN 1.036 nan 8.150 nan 0.000 0.493 134 H N 0.706 119.794 119.070 0.030 0.000 3.080 134 H HA -0.225 4.330 4.556 -0.002 0.000 0.254 134 H C 1.508 176.845 175.328 0.015 0.000 1.179 134 H CA 0.723 56.775 56.048 0.008 0.000 1.144 134 H CB -1.167 28.591 29.762 -0.007 0.000 1.261 134 H HN 0.895 nan 8.280 nan 0.000 0.333 135 S N -0.788 114.905 115.700 -0.013 0.000 2.383 135 S HA -0.159 4.310 4.470 -0.002 0.000 0.229 135 S C 1.146 175.764 174.600 0.030 0.000 1.030 135 S CA 1.560 59.731 58.200 -0.049 0.000 1.002 135 S CB -0.349 62.765 63.200 -0.143 0.000 0.829 135 S HN 0.699 nan 8.310 nan 0.000 0.467 136 H N 1.438 120.500 119.070 -0.014 0.000 2.610 136 H HA 0.574 5.129 4.556 -0.002 0.000 0.302 136 H C 0.685 176.018 175.328 0.009 0.000 1.063 136 H CA -0.467 55.601 56.048 0.034 0.000 1.159 136 H CB -0.071 29.788 29.762 0.161 0.000 1.427 136 H HN 0.435 nan 8.280 nan 0.000 0.553 137 A N 0.435 123.212 122.820 -0.071 0.000 2.407 137 A HA 0.243 4.562 4.320 -0.002 0.000 0.248 137 A C 1.079 178.649 177.584 -0.023 0.000 1.082 137 A CA 0.084 52.022 52.037 -0.165 0.000 0.785 137 A CB 0.164 18.809 19.000 -0.593 0.000 1.020 137 A HN 0.518 nan 8.150 nan 0.000 0.489 138 S N -0.368 115.347 115.700 0.025 0.000 3.490 138 S HA -0.168 4.300 4.470 -0.002 0.000 0.301 138 S C 0.533 175.134 174.600 0.002 0.000 1.233 138 S CA 0.991 59.205 58.200 0.023 0.000 0.914 138 S CB -1.845 61.361 63.200 0.009 0.000 1.047 138 S HN 0.886 nan 8.310 nan 0.000 0.602 139 L N 0.140 121.363 121.223 0.000 0.000 2.513 139 L HA 0.479 4.818 4.340 -0.002 0.000 0.222 139 L C 1.750 178.516 176.870 -0.174 0.000 1.096 139 L CA 1.798 56.568 54.840 -0.116 0.000 0.857 139 L CB 0.132 42.079 42.059 -0.188 0.000 1.026 139 L HN 0.753 nan 8.230 nan 0.000 0.469 140 G N -2.847 105.922 108.800 -0.051 0.000 2.318 140 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.172 140 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.172 140 G C 0.780 175.806 174.900 0.210 0.000 1.002 140 G CA 0.081 45.214 45.100 0.056 0.000 0.697 140 G HN 0.293 nan 8.290 nan 0.000 0.483 141 W N 1.125 122.537 121.300 0.187 0.000 2.355 141 W HA 0.167 4.826 4.660 -0.002 0.000 0.309 141 W C 2.431 179.130 176.519 0.300 0.000 1.206 141 W CA 1.403 58.898 57.345 0.250 0.000 1.284 141 W CB -0.020 29.522 29.460 0.138 0.000 1.145 141 W HN 0.355 nan 8.180 nan 0.000 0.502 142 E N -0.268 120.189 120.200 0.428 0.000 2.070 142 E HA -0.221 4.128 4.350 -0.002 0.000 0.197 142 E C 1.958 178.698 176.600 0.233 0.000 1.004 142 E CA 2.532 59.097 56.400 0.274 0.000 0.805 142 E CB -0.838 28.969 29.700 0.179 0.000 0.744 142 E HN 0.098 nan 8.360 nan 0.000 0.451 143 T N 0.633 115.309 114.554 0.203 0.000 2.665 143 T HA -0.213 4.135 4.350 -0.002 0.000 0.268 143 T C 1.497 176.334 174.700 0.229 0.000 1.035 143 T CA 1.447 63.587 62.100 0.068 0.000 1.151 143 T CB -0.474 68.254 68.868 -0.233 0.000 0.862 143 T HN 0.171 nan 8.240 nan 0.000 0.438 144 F N 2.597 122.797 119.950 0.416 0.000 2.031 144 F HA -0.186 4.340 4.527 -0.002 0.000 0.295 144 F C 2.749 178.731 175.800 0.304 0.000 1.133 144 F CA 2.076 60.365 58.000 0.482 0.000 1.188 144 F CB -1.148 38.252 39.000 0.667 0.000 0.974 144 F HN 0.240 nan 8.300 nan 0.000 0.473 145 T N -2.081 112.600 114.554 0.211 0.000 2.759 145 T HA -0.229 4.120 4.350 -0.002 0.000 0.269 145 T C 1.753 176.441 174.700 -0.021 0.000 1.042 145 T CA 1.528 63.647 62.100 0.031 0.000 1.140 145 T CB -0.848 68.128 68.868 0.181 0.000 0.864 145 T HN 0.258 nan 8.240 nan 0.000 0.455 146 D N 1.421 121.843 120.400 0.037 0.000 2.116 146 D HA -0.104 4.534 4.640 -0.002 0.000 0.193 146 D C 2.136 178.421 176.300 -0.024 0.000 0.998 146 D CA 1.362 55.365 54.000 0.005 0.000 0.836 146 D CB -0.342 40.467 40.800 0.014 0.000 0.951 146 D HN 0.361 nan 8.370 nan 0.000 0.449 147 K N 0.417 120.788 120.400 -0.048 0.000 2.057 147 K HA -0.082 4.237 4.320 -0.002 0.000 0.207 147 K C 2.018 178.582 176.600 -0.059 0.000 1.049 147 K CA 0.796 57.051 56.287 -0.054 0.000 0.931 147 K CB -0.654 31.809 32.500 -0.061 0.000 0.714 147 K HN 0.002 nan 8.250 nan 0.000 0.440 148 V N 1.191 121.011 119.914 -0.157 0.000 2.282 148 V HA -0.301 3.818 4.120 -0.002 0.000 0.249 148 V C 2.286 178.451 176.094 0.118 0.000 1.057 148 V CA 2.235 64.510 62.300 -0.042 0.000 1.032 148 V CB -0.440 31.303 31.823 -0.133 0.000 0.645 148 V HN 0.311 nan 8.190 nan 0.000 0.447 149 I N 0.449 121.059 120.570 0.067 0.000 2.163 149 I HA -0.272 3.897 4.170 -0.002 0.000 0.243 149 I C 2.726 178.887 176.117 0.073 0.000 1.085 149 I CA 2.004 63.361 61.300 0.096 0.000 1.347 149 I CB -0.591 37.422 38.000 0.022 0.000 1.044 149 I HN 0.438 nan 8.210 nan 0.000 0.408 150 S N 1.089 116.814 115.700 0.042 0.000 2.400 150 S HA -0.135 4.334 4.470 -0.002 0.000 0.232 150 S C 2.028 176.697 174.600 0.116 0.000 1.025 150 S CA 1.118 59.348 58.200 0.050 0.000 0.993 150 S CB -0.321 62.897 63.200 0.030 0.000 0.808 150 S HN 0.383 nan 8.310 nan 0.000 0.478 151 L N 0.481 121.792 121.223 0.147 0.000 2.044 151 L HA 0.033 4.371 4.340 -0.002 0.000 0.205 151 L C 2.496 179.505 176.870 0.233 0.000 1.075 151 L CA 1.292 56.251 54.840 0.199 0.000 0.747 151 L CB -0.521 41.645 42.059 0.178 0.000 0.903 151 L HN 0.356 nan 8.230 nan 0.000 0.435 152 I N 0.128 120.833 120.570 0.224 0.000 2.286 152 I HA -0.303 3.866 4.170 -0.002 0.000 0.248 152 I C 2.228 178.446 176.117 0.168 0.000 1.115 152 I CA 1.471 62.883 61.300 0.187 0.000 1.392 152 I CB -0.463 37.678 38.000 0.236 0.000 1.065 152 I HN 0.346 nan 8.210 nan 0.000 0.418 153 N N 0.796 119.581 118.700 0.142 0.000 2.223 153 N HA -0.262 4.476 4.740 -0.002 0.000 0.185 153 N C 1.870 177.575 175.510 0.324 0.000 1.016 153 N CA 1.323 54.489 53.050 0.193 0.000 0.863 153 N CB -0.024 38.496 38.487 0.056 0.000 0.983 153 N HN 0.422 nan 8.380 nan 0.000 0.429 154 Q N -1.652 118.277 119.800 0.216 0.000 2.391 154 Q HA -0.020 4.319 4.340 -0.002 0.000 0.211 154 Q C 0.419 176.427 176.000 0.013 0.000 0.908 154 Q CA 0.641 56.515 55.803 0.118 0.000 0.920 154 Q CB 0.166 28.962 28.738 0.097 0.000 1.056 154 Q HN 0.537 nan 8.270 nan 0.000 0.523 155 H N -0.342 118.788 119.070 0.101 0.000 2.542 155 H HA 0.351 4.906 4.556 -0.002 0.000 0.283 155 H C -0.454 174.920 175.328 0.076 0.000 1.059 155 H CA -0.232 55.854 56.048 0.064 0.000 1.162 155 H CB 0.571 30.347 29.762 0.024 0.000 1.539 155 H HN -0.081 nan 8.280 nan 0.000 0.543 156 R N -0.254 120.391 120.500 0.241 0.000 2.869 156 R HA 0.690 5.028 4.340 -0.002 0.000 0.263 156 R C -0.626 175.879 176.300 0.342 0.000 1.066 156 R CA -0.348 55.906 56.100 0.256 0.000 0.960 156 R CB 0.901 31.342 30.300 0.235 0.000 1.221 156 R HN 0.219 nan 8.270 nan 0.000 0.474 157 E N -1.409 118.956 120.200 0.274 0.000 2.321 157 E HA 0.495 4.844 4.350 -0.002 0.000 0.278 157 E C 0.307 177.053 176.600 0.243 0.000 0.902 157 E CA -0.672 55.815 56.400 0.145 0.000 0.758 157 E CB 1.540 31.269 29.700 0.049 0.000 1.213 157 E HN 0.949 nan 8.360 nan 0.000 0.426 158 G N 0.331 109.308 108.800 0.295 0.000 2.298 158 G HA2 -0.007 3.951 3.960 -0.002 0.000 0.287 158 G HA3 -0.007 3.951 3.960 -0.002 0.000 0.287 158 G C 0.244 175.461 174.900 0.529 0.000 1.075 158 G CA 0.224 45.633 45.100 0.515 0.000 0.960 158 G HN 1.344 nan 8.290 nan 0.000 0.502 159 V N -0.296 119.930 119.914 0.520 0.000 2.612 159 V HA 0.639 4.758 4.120 -0.002 0.000 0.301 159 V C 0.727 176.821 176.094 -0.001 0.000 1.046 159 V CA -0.874 61.528 62.300 0.169 0.000 0.946 159 V CB 2.084 33.880 31.823 -0.045 0.000 1.003 159 V HN 0.346 nan 8.190 nan 0.000 0.459 160 V N 4.091 123.872 119.914 -0.221 0.000 2.370 160 V HA 0.452 4.571 4.120 -0.002 0.000 0.279 160 V C -0.682 175.168 176.094 -0.406 0.000 1.029 160 V CA -0.355 61.776 62.300 -0.282 0.000 0.870 160 V CB 0.966 32.637 31.823 -0.254 0.000 0.984 160 V HN 0.630 nan 8.190 nan 0.000 0.451 161 F N 4.982 124.799 119.950 -0.221 0.000 2.402 161 F HA 0.544 5.070 4.527 -0.002 0.000 0.355 161 F C 0.110 175.758 175.800 -0.254 0.000 1.123 161 F CA -0.509 57.369 58.000 -0.203 0.000 1.021 161 F CB 1.401 40.301 39.000 -0.166 0.000 1.160 161 F HN 0.253 nan 8.300 nan 0.000 0.451 162 L N 6.062 127.184 121.223 -0.168 0.000 2.287 162 L HA 0.392 4.731 4.340 -0.002 0.000 0.280 162 L C -0.804 175.771 176.870 -0.493 0.000 1.055 162 L CA -0.326 54.342 54.840 -0.287 0.000 0.863 162 L CB 0.351 42.197 42.059 -0.355 0.000 1.245 162 L HN 0.482 nan 8.230 nan 0.000 0.432 163 L N 2.843 123.936 121.223 -0.217 0.000 2.272 163 L HA 0.371 4.709 4.340 -0.002 0.000 0.284 163 L C -0.913 176.008 176.870 0.086 0.000 1.045 163 L CA -0.439 54.322 54.840 -0.132 0.000 0.842 163 L CB 0.514 42.566 42.059 -0.011 0.000 1.224 163 L HN 0.479 nan 8.230 nan 0.000 0.430 164 W N 3.309 124.700 121.300 0.152 0.000 2.314 164 W HA 0.677 5.336 4.660 -0.002 0.000 0.310 164 W C 0.704 177.353 176.519 0.216 0.000 1.075 164 W CA -0.862 56.572 57.345 0.148 0.000 1.253 164 W CB 1.089 30.596 29.460 0.077 0.000 1.238 164 W HN 0.692 nan 8.180 nan 0.000 0.440 165 G N 1.262 110.285 108.800 0.371 0.000 2.629 165 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.686 165 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.686 165 G C 0.594 175.607 174.900 0.188 0.000 1.232 165 G CA -0.415 44.847 45.100 0.270 0.000 0.803 165 G HN 0.307 nan 8.290 nan 0.000 0.638 166 S N -0.173 115.612 115.700 0.140 0.000 2.370 166 S HA -0.179 4.290 4.470 -0.002 0.000 0.226 166 S C 1.775 176.448 174.600 0.122 0.000 1.033 166 S CA 1.749 60.014 58.200 0.109 0.000 1.011 166 S CB -0.416 62.836 63.200 0.086 0.000 0.852 166 S HN 0.742 nan 8.310 nan 0.000 0.457 167 H N 1.388 120.480 119.070 0.038 0.000 2.290 167 H HA -0.134 4.421 4.556 -0.002 0.000 0.298 167 H C 2.369 177.720 175.328 0.037 0.000 1.087 167 H CA 1.656 57.721 56.048 0.028 0.000 1.291 167 H CB -0.294 29.474 29.762 0.008 0.000 1.369 167 H HN 0.421 nan 8.280 nan 0.000 0.492 168 A N 0.861 123.732 122.820 0.086 0.000 1.877 168 A HA -0.211 4.108 4.320 -0.002 0.000 0.216 168 A C 2.366 179.935 177.584 -0.024 0.000 1.186 168 A CA 1.718 53.763 52.037 0.013 0.000 0.620 168 A CB -0.698 18.351 19.000 0.082 0.000 0.822 168 A HN 0.577 nan 8.150 nan 0.000 0.443 169 Q N -0.303 119.509 119.800 0.021 0.000 2.234 169 Q HA -0.183 4.155 4.340 -0.002 0.000 0.206 169 Q C 2.010 177.990 176.000 -0.034 0.000 0.980 169 Q CA 1.588 57.393 55.803 0.004 0.000 0.869 169 Q CB -0.174 28.588 28.738 0.040 0.000 0.912 169 Q HN 0.600 nan 8.270 nan 0.000 0.436 170 K N 0.673 121.044 120.400 -0.049 0.000 2.057 170 K HA -0.118 4.201 4.320 -0.002 0.000 0.207 170 K C 1.877 178.422 176.600 -0.091 0.000 1.049 170 K CA 0.920 57.168 56.287 -0.066 0.000 0.931 170 K CB -0.022 32.432 32.500 -0.076 0.000 0.714 170 K HN 0.116 nan 8.250 nan 0.000 0.440 171 K N 0.011 120.336 120.400 -0.125 0.000 2.283 171 K HA -0.066 4.253 4.320 -0.002 0.000 0.202 171 K C 2.062 178.589 176.600 -0.121 0.000 1.048 171 K CA 0.869 57.085 56.287 -0.118 0.000 0.948 171 K CB -0.043 32.384 32.500 -0.122 0.000 0.742 171 K HN 0.239 nan 8.250 nan 0.000 0.458 172 G N 1.183 109.912 108.800 -0.120 0.000 2.470 172 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.220 172 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.220 172 G C 1.551 176.364 174.900 -0.145 0.000 1.121 172 G CA 0.823 45.827 45.100 -0.159 0.000 0.766 172 G HN 0.313 nan 8.290 nan 0.000 0.553 173 A N 1.013 123.774 122.820 -0.098 0.000 1.997 173 A HA -0.143 4.176 4.320 -0.002 0.000 0.221 173 A C 2.342 179.877 177.584 -0.083 0.000 1.172 173 A CA 1.559 53.551 52.037 -0.074 0.000 0.645 173 A CB -0.363 18.605 19.000 -0.053 0.000 0.813 173 A HN 0.441 nan 8.150 nan 0.000 0.454 174 I N -0.175 120.334 120.570 -0.102 0.000 2.142 174 I HA -0.158 4.010 4.170 -0.002 0.000 0.240 174 I C 0.469 176.518 176.117 -0.114 0.000 1.078 174 I CA 0.455 61.698 61.300 -0.095 0.000 1.343 174 I CB -0.501 37.441 38.000 -0.097 0.000 1.046 174 I HN 0.209 nan 8.210 nan 0.000 0.405 175 I N 2.237 122.681 120.570 -0.209 0.000 2.821 175 I HA -0.151 4.018 4.170 -0.002 0.000 0.294 175 I C 0.254 176.318 176.117 -0.089 0.000 1.210 175 I CA 0.336 61.494 61.300 -0.237 0.000 1.430 175 I CB -0.339 37.321 38.000 -0.565 0.000 1.356 175 I HN 0.108 nan 8.210 nan 0.000 0.563 176 D N 6.114 126.521 120.400 0.011 0.000 2.338 176 D HA 0.061 4.700 4.640 -0.002 0.000 0.255 176 D C 0.895 177.210 176.300 0.024 0.000 1.237 176 D CA -0.057 53.952 54.000 0.014 0.000 0.883 176 D CB 0.804 41.613 40.800 0.015 0.000 1.087 176 D HN 0.360 nan 8.370 nan 0.000 0.485 177 K N 2.007 122.412 120.400 0.008 0.000 2.360 177 K HA -0.137 4.181 4.320 -0.002 0.000 0.201 177 K C 1.592 178.216 176.600 0.041 0.000 1.046 177 K CA 1.018 57.321 56.287 0.027 0.000 0.945 177 K CB 0.206 32.717 32.500 0.017 0.000 0.750 177 K HN 0.553 nan 8.250 nan 0.000 0.464 178 Q N -0.238 119.573 119.800 0.018 0.000 2.163 178 Q HA 0.031 4.369 4.340 -0.002 0.000 0.198 178 Q C 2.023 178.022 176.000 -0.001 0.000 0.954 178 Q CA 0.616 56.431 55.803 0.019 0.000 0.851 178 Q CB 0.186 28.925 28.738 0.002 0.000 0.928 178 Q HN 0.160 nan 8.270 nan 0.000 0.459 179 R N -0.340 120.108 120.500 -0.086 0.000 2.161 179 R HA 0.038 4.376 4.340 -0.002 0.000 0.213 179 R C 0.241 176.284 176.300 -0.428 0.000 1.055 179 R CA 0.692 56.627 56.100 -0.275 0.000 0.996 179 R CB 0.489 30.540 30.300 -0.415 0.000 0.901 179 R HN 0.295 nan 8.270 nan 0.000 0.456 180 H N -1.927 117.230 119.070 0.145 0.000 2.894 180 H HA 0.194 4.749 4.556 -0.002 0.000 0.368 180 H C -1.011 174.350 175.328 0.056 0.000 1.181 180 H CA -0.784 55.370 56.048 0.177 0.000 1.146 180 H CB 1.358 31.302 29.762 0.304 0.000 1.839 180 H HN -0.046 nan 8.280 nan 0.000 0.557 181 H N 1.370 120.331 119.070 -0.182 0.000 2.761 181 H HA 0.287 4.842 4.556 -0.002 0.000 0.284 181 H C -0.927 174.270 175.328 -0.218 0.000 1.105 181 H CA -0.362 55.351 56.048 -0.559 0.000 1.352 181 H CB -0.144 28.732 29.762 -1.478 0.000 1.423 181 H HN 0.162 nan 8.280 nan 0.000 0.464 182 V N 7.941 127.801 119.914 -0.091 0.000 2.347 182 V HA 0.262 4.381 4.120 -0.002 0.000 0.280 182 V C -0.044 175.896 176.094 -0.257 0.000 1.021 182 V CA -0.611 61.624 62.300 -0.108 0.000 0.847 182 V CB 0.991 32.780 31.823 -0.057 0.000 0.990 182 V HN 0.570 nan 8.190 nan 0.000 0.444 183 L N 5.900 126.939 121.223 -0.307 0.000 2.362 183 L HA 0.653 4.992 4.340 -0.002 0.000 0.275 183 L C -0.172 176.657 176.870 -0.068 0.000 0.998 183 L CA -0.691 53.924 54.840 -0.374 0.000 0.820 183 L CB 1.947 43.499 42.059 -0.845 0.000 1.270 183 L HN 0.564 nan 8.230 nan 0.000 0.415 184 K N 2.151 122.620 120.400 0.115 0.000 2.316 184 K HA 1.006 5.325 4.320 -0.002 0.000 0.234 184 K C -0.917 175.922 176.600 0.399 0.000 1.054 184 K CA -0.926 55.524 56.287 0.271 0.000 0.879 184 K CB 2.422 35.003 32.500 0.135 0.000 1.252 184 K HN 0.666 nan 8.250 nan 0.000 0.471 185 A N 0.003 123.010 122.820 0.312 0.000 2.519 185 A HA 0.381 4.700 4.320 -0.002 0.000 0.298 185 A C -3.115 174.584 177.584 0.190 0.000 0.963 185 A CA -1.157 50.960 52.037 0.133 0.000 0.624 185 A CB 0.270 19.141 19.000 -0.214 0.000 1.356 185 A HN 0.391 nan 8.150 nan 0.000 0.441 186 P HA 0.187 nan 4.420 nan 0.000 0.270 186 P C -0.377 177.005 177.300 0.137 0.000 1.223 186 P CA 0.023 63.195 63.100 0.119 0.000 0.785 186 P CB 0.238 31.967 31.700 0.049 0.000 0.923 187 H N 3.967 123.061 119.070 0.039 0.000 2.871 187 H HA 0.014 4.569 4.556 -0.002 0.000 0.355 187 H C -1.236 173.844 175.328 -0.414 0.000 1.092 187 H CA -1.055 54.973 56.048 -0.034 0.000 1.420 187 H CB 0.674 30.451 29.762 0.026 0.000 1.400 187 H HN 0.274 nan 8.280 nan 0.000 0.604 188 P HA -0.099 nan 4.420 nan 0.000 0.239 188 P C 0.505 177.347 177.300 -0.763 0.000 1.184 188 P CA 0.311 62.405 63.100 -1.676 0.000 0.760 188 P CB -0.022 30.469 31.700 -2.016 0.000 0.884 189 S N 1.387 116.946 115.700 -0.236 0.000 2.558 189 S HA 0.052 4.521 4.470 -0.002 0.000 0.288 189 S C -1.157 173.372 174.600 -0.120 0.000 1.318 189 S CA -0.889 57.313 58.200 0.004 0.000 1.056 189 S CB 0.142 63.467 63.200 0.207 0.000 0.853 189 S HN -0.061 nan 8.310 nan 0.000 0.505 190 P HA -0.129 nan 4.420 nan 0.000 0.217 190 P C 1.522 178.842 177.300 0.034 0.000 1.151 190 P CA 0.686 63.778 63.100 -0.014 0.000 0.849 190 P CB 0.025 31.748 31.700 0.037 0.000 0.787 191 L N -0.287 120.948 121.223 0.021 0.000 2.042 191 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 191 L C 1.952 178.842 176.870 0.034 0.000 1.076 191 L CA 2.493 57.352 54.840 0.032 0.000 0.749 191 L CB -0.823 41.245 42.059 0.015 0.000 0.893 191 L HN 0.043 nan 8.230 nan 0.000 0.432 192 S N -2.726 112.973 115.700 -0.002 0.000 2.559 192 S HA 0.317 4.785 4.470 -0.002 0.000 0.226 192 S C 1.917 176.465 174.600 -0.087 0.000 1.030 192 S CA 0.120 58.315 58.200 -0.008 0.000 0.956 192 S CB -0.149 63.058 63.200 0.012 0.000 0.900 192 S HN 0.332 nan 8.310 nan 0.000 0.510 193 A N 3.308 125.983 122.820 -0.241 0.000 1.894 193 A HA -0.277 4.041 4.320 -0.002 0.000 0.220 193 A C 2.001 179.298 177.584 -0.479 0.000 1.237 193 A CA 2.189 53.876 52.037 -0.584 0.000 0.660 193 A CB -1.510 16.938 19.000 -0.921 0.000 0.835 193 A HN 0.728 nan 8.150 nan 0.000 0.461 194 H N -0.904 118.118 119.070 -0.080 0.000 2.545 194 H HA 0.008 4.563 4.556 -0.002 0.000 0.282 194 H C 0.906 176.268 175.328 0.058 0.000 1.020 194 H CA 1.000 57.112 56.048 0.107 0.000 1.243 194 H CB -0.002 29.846 29.762 0.143 0.000 1.377 194 H HN 0.306 nan 8.280 nan 0.000 0.581 195 R N 0.256 120.813 120.500 0.096 0.000 2.423 195 R HA 0.130 4.469 4.340 -0.002 0.000 0.248 195 R C 1.103 177.423 176.300 0.033 0.000 1.019 195 R CA 0.349 56.489 56.100 0.066 0.000 1.119 195 R CB -0.062 30.268 30.300 0.049 0.000 1.176 195 R HN 0.530 nan 8.270 nan 0.000 0.526 196 G N -0.257 108.553 108.800 0.016 0.000 2.425 196 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.177 196 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.177 196 G C 0.524 175.356 174.900 -0.113 0.000 0.999 196 G CA -0.173 44.912 45.100 -0.025 0.000 0.723 196 G HN 0.334 nan 8.290 nan 0.000 0.491 197 F N 1.464 121.228 119.950 -0.311 0.000 2.234 197 F HA 0.505 5.031 4.527 -0.002 0.000 0.296 197 F C 0.791 176.350 175.800 -0.402 0.000 1.089 197 F CA -0.001 57.698 58.000 -0.502 0.000 1.343 197 F CB 0.055 38.625 39.000 -0.718 0.000 1.040 197 F HN -0.033 nan 8.300 nan 0.000 0.498 198 F N 1.839 121.678 119.950 -0.185 0.000 2.506 198 F HA 0.395 4.921 4.527 -0.002 0.000 0.371 198 F C 1.285 176.939 175.800 -0.242 0.000 1.078 198 F CA -0.193 57.677 58.000 -0.217 0.000 1.195 198 F CB 0.070 39.010 39.000 -0.100 0.000 1.099 198 F HN 0.249 nan 8.300 nan 0.000 0.548 199 G N 1.918 110.675 108.800 -0.071 0.000 2.165 199 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.226 199 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.226 199 G C 0.700 175.501 174.900 -0.164 0.000 1.035 199 G CA 0.035 45.076 45.100 -0.099 0.000 0.744 199 G HN 1.044 nan 8.290 nan 0.000 0.501 200 C N -1.712 117.391 119.300 -0.329 0.000 2.696 200 C HA 0.434 4.892 4.460 -0.002 0.000 0.264 200 C C 1.651 176.575 174.990 -0.110 0.000 1.288 200 C CA 0.227 59.069 59.018 -0.293 0.000 1.717 200 C CB -0.795 26.533 27.740 -0.687 0.000 1.893 200 C HN 0.723 nan 8.230 nan 0.000 0.577 201 N N 1.094 119.703 118.700 -0.151 0.000 2.681 201 N HA -0.248 4.490 4.740 -0.002 0.000 0.250 201 N C 0.700 176.193 175.510 -0.029 0.000 1.133 201 N CA 1.134 54.148 53.050 -0.061 0.000 0.732 201 N CB -1.488 36.988 38.487 -0.019 0.000 1.107 201 N HN 0.786 nan 8.380 nan 0.000 0.559 202 H N -1.006 117.862 119.070 -0.337 0.000 2.321 202 H HA -0.193 4.362 4.556 -0.002 0.000 0.295 202 H C 1.595 176.653 175.328 -0.450 0.000 1.102 202 H CA 1.967 57.766 56.048 -0.415 0.000 1.266 202 H CB -0.225 29.219 29.762 -0.530 0.000 1.363 202 H HN 0.302 nan 8.280 nan 0.000 0.492 203 F N 0.082 119.860 119.950 -0.286 0.000 2.202 203 F HA -0.193 4.333 4.527 -0.002 0.000 0.301 203 F C 2.474 178.219 175.800 -0.092 0.000 1.082 203 F CA 0.670 58.322 58.000 -0.581 0.000 1.313 203 F CB -0.493 37.724 39.000 -1.304 0.000 1.024 203 F HN -0.037 nan 8.300 nan 0.000 0.495 204 V N -0.860 119.104 119.914 0.083 0.000 2.379 204 V HA -0.169 3.949 4.120 -0.002 0.000 0.243 204 V C 2.216 178.385 176.094 0.125 0.000 1.035 204 V CA 0.856 63.235 62.300 0.131 0.000 1.035 204 V CB -0.581 31.287 31.823 0.076 0.000 0.673 204 V HN 0.133 nan 8.190 nan 0.000 0.457 205 L N 1.021 122.282 121.223 0.062 0.000 2.079 205 L HA -0.109 4.230 4.340 -0.002 0.000 0.210 205 L C 2.641 179.590 176.870 0.130 0.000 1.081 205 L CA 2.208 57.094 54.840 0.076 0.000 0.752 205 L CB -1.531 40.514 42.059 -0.023 0.000 0.896 205 L HN 0.308 nan 8.230 nan 0.000 0.433 206 A N -0.642 122.223 122.820 0.075 0.000 1.902 206 A HA -0.203 4.115 4.320 -0.002 0.000 0.217 206 A C 2.236 179.971 177.584 0.251 0.000 1.181 206 A CA 1.806 53.917 52.037 0.124 0.000 0.623 206 A CB -0.523 18.555 19.000 0.129 0.000 0.818 206 A HN 0.457 nan 8.150 nan 0.000 0.443 207 N N -0.405 118.460 118.700 0.274 0.000 2.216 207 N HA -0.095 4.643 4.740 -0.002 0.000 0.183 207 N C 1.952 177.580 175.510 0.196 0.000 1.017 207 N CA 1.281 54.468 53.050 0.229 0.000 0.861 207 N CB -0.377 38.254 38.487 0.239 0.000 0.986 207 N HN 0.643 nan 8.380 nan 0.000 0.428 208 Q N -0.423 119.497 119.800 0.200 0.000 2.030 208 Q HA -0.188 4.151 4.340 -0.002 0.000 0.204 208 Q C 1.921 178.038 176.000 0.196 0.000 0.986 208 Q CA 1.160 57.063 55.803 0.166 0.000 0.843 208 Q CB -0.313 28.521 28.738 0.160 0.000 0.904 208 Q HN 0.529 nan 8.270 nan 0.000 0.420 209 W N 1.719 123.060 121.300 0.067 0.000 2.318 209 W HA -0.232 4.427 4.660 -0.002 0.000 0.313 209 W C 1.559 178.095 176.519 0.027 0.000 1.221 209 W CA 1.329 58.700 57.345 0.044 0.000 1.266 209 W CB -0.512 29.020 29.460 0.121 0.000 1.150 209 W HN 0.175 nan 8.180 nan 0.000 0.496 210 L N 0.717 122.154 121.223 0.357 0.000 1.990 210 L HA -0.279 4.059 4.340 -0.002 0.000 0.213 210 L C 2.660 179.548 176.870 0.030 0.000 1.072 210 L CA 2.158 57.111 54.840 0.189 0.000 0.755 210 L CB -1.002 41.158 42.059 0.167 0.000 0.889 210 L HN 0.010 nan 8.230 nan 0.000 0.432 211 E N -0.146 120.075 120.200 0.035 0.000 2.023 211 E HA -0.335 4.014 4.350 -0.002 0.000 0.196 211 E C 2.047 178.612 176.600 -0.058 0.000 1.003 211 E CA 1.444 57.841 56.400 -0.005 0.000 0.809 211 E CB -0.309 29.400 29.700 0.015 0.000 0.755 211 E HN 0.483 nan 8.360 nan 0.000 0.449 212 Q N 0.986 120.738 119.800 -0.080 0.000 2.522 212 Q HA -0.174 4.164 4.340 -0.002 0.000 0.216 212 Q C 1.307 177.164 176.000 -0.238 0.000 0.986 212 Q CA 1.020 56.736 55.803 -0.145 0.000 0.901 212 Q CB 0.082 28.730 28.738 -0.151 0.000 0.954 212 Q HN 0.075 nan 8.270 nan 0.000 0.502 213 R N -1.559 118.792 120.500 -0.248 0.000 2.543 213 R HA 0.151 4.489 4.340 -0.002 0.000 0.323 213 R C 0.534 176.751 176.300 -0.138 0.000 1.002 213 R CA 0.452 56.391 56.100 -0.268 0.000 1.106 213 R CB 0.851 30.924 30.300 -0.378 0.000 1.280 213 R HN 0.415 nan 8.270 nan 0.000 0.549 214 G N 1.184 109.924 108.800 -0.099 0.000 2.162 214 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.260 214 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.260 214 G C -0.067 174.810 174.900 -0.038 0.000 0.976 214 G CA 0.164 45.228 45.100 -0.060 0.000 0.655 214 G HN 0.248 nan 8.290 nan 0.000 0.533 215 E N 1.122 121.303 120.200 -0.031 0.000 2.242 215 E HA 0.460 4.809 4.350 -0.002 0.000 0.275 215 E C 0.682 177.279 176.600 -0.005 0.000 1.002 215 E CA 0.088 56.483 56.400 -0.007 0.000 0.841 215 E CB 1.023 30.735 29.700 0.020 0.000 1.109 215 E HN 0.336 nan 8.360 nan 0.000 0.394 216 T N 1.786 116.333 114.554 -0.011 0.000 2.919 216 T HA 0.292 4.641 4.350 -0.002 0.000 0.302 216 T C -2.155 172.527 174.700 -0.030 0.000 1.031 216 T CA -1.329 60.760 62.100 -0.020 0.000 1.127 216 T CB 0.524 69.376 68.868 -0.027 0.000 0.952 216 T HN 0.166 nan 8.240 nan 0.000 0.540 217 P HA 0.357 nan 4.420 nan 0.000 0.289 217 P C -0.513 176.679 177.300 -0.180 0.000 1.299 217 P CA -0.757 62.306 63.100 -0.062 0.000 0.766 217 P CB 0.413 32.101 31.700 -0.020 0.000 1.226 218 I N 0.703 121.063 120.570 -0.350 0.000 2.355 218 I HA 0.147 4.316 4.170 -0.002 0.000 0.288 218 I C 0.189 175.857 176.117 -0.749 0.000 0.999 218 I CA -0.760 60.124 61.300 -0.694 0.000 1.163 218 I CB 0.493 37.676 38.000 -1.361 0.000 1.316 218 I HN 0.302 nan 8.210 nan 0.000 0.454 219 D N 6.039 126.186 120.400 -0.422 0.000 2.398 219 D HA -0.035 4.604 4.640 -0.002 0.000 0.250 219 D C 0.774 176.954 176.300 -0.199 0.000 1.287 219 D CA -0.053 53.831 54.000 -0.193 0.000 0.992 219 D CB 0.179 40.949 40.800 -0.050 0.000 1.071 219 D HN 0.404 nan 8.370 nan 0.000 0.514 220 W N 2.694 123.972 121.300 -0.036 0.000 2.747 220 W HA -0.045 4.614 4.660 -0.002 0.000 0.244 220 W C 1.097 177.907 176.519 0.486 0.000 1.270 220 W CA -0.623 56.662 57.345 -0.100 0.000 1.333 220 W CB -0.233 29.041 29.460 -0.310 0.000 1.139 220 W HN 0.322 nan 8.180 nan 0.000 0.662 221 M N 3.357 123.330 119.600 0.621 0.000 2.156 221 M HA 0.202 4.681 4.480 -0.002 0.000 0.345 221 M C -2.191 174.396 176.300 0.478 0.000 1.398 221 M CA -2.387 53.226 55.300 0.521 0.000 1.148 221 M CB 0.302 33.033 32.600 0.218 0.000 1.663 221 M HN -0.329 nan 8.290 nan 0.000 0.464 222 P HA 0.146 nan 4.420 nan 0.000 0.276 222 P C -1.115 176.356 177.300 0.285 0.000 1.243 222 P CA -0.182 63.117 63.100 0.332 0.000 0.768 222 P CB 0.589 32.372 31.700 0.140 0.000 0.856 223 V N 4.772 124.841 119.914 0.258 0.000 2.612 223 V HA 0.228 4.346 4.120 -0.002 0.000 0.301 223 V C 0.485 176.677 176.094 0.164 0.000 1.046 223 V CA -0.834 61.590 62.300 0.207 0.000 0.946 223 V CB 1.701 33.602 31.823 0.129 0.000 1.003 223 V HN 0.369 nan 8.190 nan 0.000 0.459 224 L N 6.435 127.715 121.223 0.095 0.000 2.259 224 L HA 0.514 4.853 4.340 -0.002 0.000 0.288 224 L C -1.907 174.975 176.870 0.019 0.000 1.051 224 L CA -1.313 53.518 54.840 -0.015 0.000 0.824 224 L CB 0.579 42.550 42.059 -0.147 0.000 1.206 224 L HN 0.531 nan 8.230 nan 0.000 0.429 225 P HA 0.494 nan 4.420 nan 0.000 0.270 225 P C -0.870 176.431 177.300 0.002 0.000 1.221 225 P CA -0.216 62.901 63.100 0.028 0.000 0.788 225 P CB 0.689 32.414 31.700 0.041 0.000 0.904 226 A N 0.000 122.821 122.820 0.002 0.000 2.254 226 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 226 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 226 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486