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 3la0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIERLVGNL RDLNPLDFSV DHVDLEWFET RKKIARFKTR QGKDIAIRLK DATA SEQUENCE DAPKLGLSQG DILFKEEKEI IAVNILDSEV IHIQAKSVAE VAKICYEIGN DATA SEQUENCE RHAALYYGES QFEFKTPFEK PTLALLEKLG VQNRVLSSKL DSKERLTV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.366 176.300 0.110 0.000 1.140 1 M CA 0.000 55.387 55.300 0.145 0.000 0.988 1 M CB 0.000 32.704 32.600 0.174 0.000 1.302 2 I N 2.124 122.751 120.570 0.094 0.000 2.750 2 I HA 0.749 4.919 4.170 0.000 0.000 0.279 2 I C -0.317 175.838 176.117 0.064 0.000 1.206 2 I CA -0.975 60.363 61.300 0.064 0.000 1.101 2 I CB -0.540 37.481 38.000 0.036 0.000 1.431 2 I HN 0.732 nan 8.210 nan 0.000 0.551 3 I N 2.422 123.046 120.570 0.091 0.000 2.683 3 I HA 0.229 4.399 4.170 0.000 0.000 0.286 3 I C 1.254 177.404 176.117 0.056 0.000 1.175 3 I CA 0.914 62.264 61.300 0.083 0.000 1.429 3 I CB 0.614 38.689 38.000 0.126 0.000 1.371 3 I HN 0.687 nan 8.210 nan 0.000 0.569 4 E N 4.151 124.371 120.200 0.033 0.000 2.485 4 E HA 0.311 4.661 4.350 0.000 0.000 0.213 4 E C 0.479 177.091 176.600 0.020 0.000 0.923 4 E CA -0.027 56.388 56.400 0.024 0.000 1.054 4 E CB 0.539 30.246 29.700 0.012 0.000 1.077 4 E HN 0.575 nan 8.360 nan 0.000 0.509 5 R N 0.665 121.174 120.500 0.014 0.000 2.604 5 R HA 0.724 5.064 4.340 0.000 0.000 0.281 5 R C -0.574 175.730 176.300 0.006 0.000 1.020 5 R CA -0.124 55.980 56.100 0.007 0.000 0.899 5 R CB -0.280 30.015 30.300 -0.007 0.000 1.205 5 R HN 0.113 nan 8.270 nan 0.000 0.450 6 L N 1.026 122.255 121.223 0.010 0.000 2.426 6 L HA 0.632 4.972 4.340 0.000 0.000 0.271 6 L C 0.889 177.752 176.870 -0.011 0.000 1.169 6 L CA -0.031 54.812 54.840 0.006 0.000 0.836 6 L CB 1.011 43.077 42.059 0.010 0.000 1.112 6 L HN 0.796 nan 8.230 nan 0.000 0.465 7 V N 3.659 123.560 119.914 -0.021 0.000 2.894 7 V HA 0.590 4.710 4.120 0.000 0.000 0.373 7 V C 1.232 177.302 176.094 -0.040 0.000 1.286 7 V CA 0.420 62.698 62.300 -0.038 0.000 1.331 7 V CB -1.478 30.310 31.823 -0.058 0.000 1.415 7 V HN 2.180 nan 8.190 nan 0.000 0.585 8 G N 1.215 109.999 108.800 -0.027 0.000 2.553 8 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 8 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 8 G C -0.409 174.473 174.900 -0.030 0.000 1.277 8 G CA 0.205 45.289 45.100 -0.026 0.000 0.910 8 G HN 0.642 nan 8.290 nan 0.000 0.576 9 N N -0.789 117.890 118.700 -0.034 0.000 2.329 9 N HA 0.401 5.141 4.740 0.000 0.000 0.282 9 N C 1.444 176.930 175.510 -0.041 0.000 1.198 9 N CA -0.428 52.605 53.050 -0.029 0.000 0.790 9 N CB 1.661 40.142 38.487 -0.011 0.000 1.579 9 N HN 0.470 nan 8.380 nan 0.000 0.475 10 L N 1.889 123.091 121.223 -0.036 0.000 2.265 10 L HA -0.147 4.193 4.340 0.000 0.000 0.215 10 L C 2.440 179.306 176.870 -0.007 0.000 1.117 10 L CA 1.021 55.841 54.840 -0.033 0.000 0.782 10 L CB -0.362 41.694 42.059 -0.004 0.000 0.914 10 L HN 0.556 nan 8.230 nan 0.000 0.441 11 R N 1.002 121.502 120.500 -0.002 0.000 2.061 11 R HA -0.097 4.243 4.340 0.000 0.000 0.230 11 R C 1.375 177.679 176.300 0.005 0.000 1.140 11 R CA 1.346 57.449 56.100 0.006 0.000 0.940 11 R CB -1.656 28.647 30.300 0.006 0.000 0.839 11 R HN 0.217 nan 8.270 nan 0.000 0.429 12 D N 2.471 122.871 120.400 -0.000 0.000 2.817 12 D HA 0.402 5.043 4.640 0.000 0.000 0.226 12 D C 0.871 177.171 176.300 0.001 0.000 1.080 12 D CA 0.562 54.562 54.000 0.001 0.000 1.114 12 D CB -1.304 39.494 40.800 -0.003 0.000 1.159 12 D HN 0.679 nan 8.370 nan 0.000 0.449 13 L N 0.067 121.297 121.223 0.011 0.000 2.637 13 L HA 0.222 4.562 4.340 0.000 0.000 0.323 13 L C 1.169 178.066 176.870 0.044 0.000 1.289 13 L CA 0.877 55.734 54.840 0.028 0.000 0.847 13 L CB -1.145 40.938 42.059 0.040 0.000 1.070 13 L HN 0.974 nan 8.230 nan 0.000 0.548 14 N N -0.995 117.761 118.700 0.093 0.000 2.606 14 N HA -0.095 4.646 4.740 0.000 0.000 0.274 14 N C -2.153 173.447 175.510 0.150 0.000 1.242 14 N CA 0.558 53.696 53.050 0.148 0.000 0.648 14 N CB -1.111 37.382 38.487 0.011 0.000 0.904 14 N HN 0.781 nan 8.380 nan 0.000 0.550 15 P HA 0.007 nan 4.420 nan 0.000 0.225 15 P C -0.090 177.292 177.300 0.136 0.000 1.156 15 P CA 0.357 63.526 63.100 0.115 0.000 0.787 15 P CB 0.297 32.041 31.700 0.074 0.000 0.802 16 L N -2.254 119.120 121.223 0.253 0.000 3.709 16 L HA -0.306 4.034 4.340 0.000 0.000 0.626 16 L C 0.960 177.892 176.870 0.102 0.000 1.119 16 L CA 0.816 55.819 54.840 0.272 0.000 0.996 16 L CB -3.120 39.073 42.059 0.224 0.000 1.327 16 L HN 0.358 nan 8.230 nan 0.000 0.808 17 D N -0.037 120.364 120.400 0.003 0.000 2.719 17 D HA -0.294 4.347 4.640 0.000 0.000 0.170 17 D C 0.145 176.206 176.300 -0.399 0.000 1.631 17 D CA 2.284 56.178 54.000 -0.177 0.000 1.883 17 D CB -1.267 39.441 40.800 -0.154 0.000 1.378 17 D HN 0.541 nan 8.370 nan 0.000 0.448 18 F N -0.488 119.465 119.950 0.005 0.000 2.598 18 F HA 0.666 5.193 4.527 0.000 0.000 0.327 18 F C 0.789 176.587 175.800 -0.005 0.000 1.057 18 F CA -0.329 57.672 58.000 0.001 0.000 0.957 18 F CB 2.519 41.519 39.000 -0.001 0.000 1.278 18 F HN 0.117 nan 8.300 nan 0.000 0.484 19 S N 1.747 117.563 115.700 0.192 0.000 2.835 19 S HA 0.429 4.899 4.470 0.000 0.000 0.286 19 S C -0.915 173.723 174.600 0.063 0.000 1.194 19 S CA -0.511 57.747 58.200 0.095 0.000 1.031 19 S CB -0.545 62.691 63.200 0.061 0.000 1.216 19 S HN 0.355 nan 8.310 nan 0.000 0.502 20 V N 5.027 124.953 119.914 0.019 0.000 2.408 20 V HA 0.284 4.404 4.120 0.000 0.000 0.267 20 V C 0.460 176.436 176.094 -0.197 0.000 1.047 20 V CA -0.834 61.387 62.300 -0.131 0.000 0.937 20 V CB 1.033 32.733 31.823 -0.205 0.000 0.999 20 V HN 0.658 nan 8.190 nan 0.000 0.472 21 D N 2.866 123.141 120.400 -0.209 0.000 2.283 21 D HA 0.359 4.999 4.640 0.000 0.000 0.248 21 D C -0.590 175.532 176.300 -0.297 0.000 1.072 21 D CA -0.191 53.706 54.000 -0.171 0.000 0.929 21 D CB 0.925 41.651 40.800 -0.124 0.000 1.182 21 D HN 0.666 nan 8.370 nan 0.000 0.433 22 H N -0.124 118.918 119.070 -0.047 0.000 2.637 22 H HA 0.489 5.046 4.556 0.001 0.000 0.363 22 H C -0.656 174.623 175.328 -0.082 0.000 1.131 22 H CA -0.916 55.096 56.048 -0.060 0.000 1.183 22 H CB 1.761 31.491 29.762 -0.053 0.000 1.637 22 H HN -0.007 nan 8.280 nan 0.000 0.531 23 V N 3.056 122.971 119.914 0.001 0.000 2.439 23 V HA 0.117 4.237 4.120 0.000 0.000 0.282 23 V C -0.272 175.732 176.094 -0.150 0.000 1.039 23 V CA -0.554 61.672 62.300 -0.123 0.000 0.913 23 V CB 1.226 32.886 31.823 -0.272 0.000 0.983 23 V HN 0.772 nan 8.190 nan 0.000 0.460 24 D N 5.537 125.844 120.400 -0.156 0.000 2.373 24 D HA 0.448 5.088 4.640 0.000 0.000 0.227 24 D C -0.403 175.769 176.300 -0.213 0.000 1.091 24 D CA -0.015 53.897 54.000 -0.147 0.000 0.840 24 D CB 1.670 42.417 40.800 -0.088 0.000 1.060 24 D HN 0.314 nan 8.370 nan 0.000 0.502 25 L N 1.980 123.064 121.223 -0.233 0.000 2.317 25 L HA 0.272 4.613 4.340 0.000 0.000 0.281 25 L C 0.940 177.667 176.870 -0.238 0.000 1.024 25 L CA -1.008 53.680 54.840 -0.253 0.000 0.810 25 L CB 1.522 43.426 42.059 -0.259 0.000 1.240 25 L HN 0.075 nan 8.230 nan 0.000 0.427 26 E N 2.284 122.259 120.200 -0.375 0.000 2.422 26 E HA -0.087 4.263 4.350 0.000 0.000 0.260 26 E C 0.733 176.998 176.600 -0.558 0.000 1.108 26 E CA 0.015 56.045 56.400 -0.617 0.000 0.943 26 E CB 0.731 29.627 29.700 -1.340 0.000 0.961 26 E HN 0.661 nan 8.360 nan 0.000 0.443 27 W N 2.709 123.785 121.300 -0.374 0.000 2.402 27 W HA -0.191 4.469 4.660 0.000 0.000 0.286 27 W C 1.402 177.894 176.519 -0.045 0.000 1.221 27 W CA 0.552 57.811 57.345 -0.145 0.000 1.257 27 W CB -0.900 28.530 29.460 -0.051 0.000 1.120 27 W HN 0.481 nan 8.180 nan 0.000 0.551 28 F N 1.569 121.022 119.950 -0.828 0.000 2.502 28 F HA 0.175 4.702 4.527 -0.000 0.000 0.298 28 F C 1.481 177.134 175.800 -0.245 0.000 1.111 28 F CA 0.816 58.420 58.000 -0.660 0.000 1.445 28 F CB -1.243 37.137 39.000 -1.034 0.000 1.081 28 F HN -0.112 nan 8.300 nan 0.000 0.558 29 E N 0.650 120.620 120.200 -0.384 0.000 2.465 29 E HA -0.006 4.344 4.350 0.000 0.000 0.191 29 E C 1.514 178.113 176.600 -0.001 0.000 1.053 29 E CA 0.692 57.037 56.400 -0.090 0.000 0.869 29 E CB -0.218 29.416 29.700 -0.111 0.000 0.977 29 E HN 0.538 nan 8.360 nan 0.000 0.483 30 T N -1.684 112.875 114.554 0.008 0.000 3.160 30 T HA 0.061 4.411 4.350 0.000 0.000 0.257 30 T C 1.705 176.458 174.700 0.087 0.000 1.147 30 T CA 0.165 62.294 62.100 0.048 0.000 1.064 30 T CB 0.109 69.027 68.868 0.083 0.000 0.949 30 T HN 0.018 nan 8.240 nan 0.000 0.526 31 R N 0.525 121.084 120.500 0.099 0.000 2.334 31 R HA 0.224 4.564 4.340 0.000 0.000 0.212 31 R C 0.163 176.518 176.300 0.091 0.000 0.897 31 R CA -0.194 55.965 56.100 0.097 0.000 1.056 31 R CB 0.243 30.603 30.300 0.100 0.000 1.046 31 R HN 0.368 nan 8.270 nan 0.000 0.513 32 K N 1.099 121.563 120.400 0.106 0.000 2.511 32 K HA -0.119 4.201 4.320 0.000 0.000 0.277 32 K C 1.072 177.733 176.600 0.102 0.000 1.025 32 K CA 0.756 57.107 56.287 0.106 0.000 1.112 32 K CB 0.531 33.120 32.500 0.148 0.000 0.859 32 K HN 0.113 nan 8.250 nan 0.000 0.485 33 K N 2.020 122.459 120.400 0.065 0.000 2.313 33 K HA 0.212 4.532 4.320 0.000 0.000 0.197 33 K C 0.907 177.530 176.600 0.038 0.000 1.061 33 K CA 1.190 57.511 56.287 0.056 0.000 0.980 33 K CB -0.093 32.432 32.500 0.041 0.000 0.888 33 K HN 0.621 nan 8.250 nan 0.000 0.502 34 I N 0.333 120.910 120.570 0.012 0.000 2.389 34 I HA 0.875 5.045 4.170 0.000 0.000 0.288 34 I C 0.074 176.143 176.117 -0.080 0.000 0.999 34 I CA -0.932 60.353 61.300 -0.024 0.000 1.129 34 I CB 0.352 38.338 38.000 -0.023 0.000 1.288 34 I HN 0.980 nan 8.210 nan 0.000 0.444 35 A N 4.495 127.213 122.820 -0.169 0.000 2.483 35 A HA 0.908 5.228 4.320 0.000 0.000 0.294 35 A C -0.714 176.567 177.584 -0.505 0.000 1.077 35 A CA -0.708 51.122 52.037 -0.346 0.000 0.633 35 A CB 0.907 19.634 19.000 -0.454 0.000 1.318 35 A HN 1.122 nan 8.150 nan 0.000 0.455 36 R N 0.058 120.204 120.500 -0.589 0.000 2.437 36 R HA 0.715 5.056 4.340 0.000 0.000 0.310 36 R C -1.645 174.272 176.300 -0.638 0.000 0.955 36 R CA -0.212 55.608 56.100 -0.465 0.000 0.851 36 R CB 0.794 30.964 30.300 -0.216 0.000 1.161 36 R HN 0.567 nan 8.270 nan 0.000 0.446 37 F N 1.291 121.240 119.950 -0.001 0.000 2.613 37 F HA 0.657 5.184 4.527 0.000 0.000 0.342 37 F C 0.554 176.349 175.800 -0.009 0.000 1.066 37 F CA -0.863 57.133 58.000 -0.006 0.000 1.002 37 F CB 1.245 40.241 39.000 -0.007 0.000 1.319 37 F HN 0.273 nan 8.300 nan 0.000 0.495 38 K N -0.028 120.500 120.400 0.212 0.000 2.292 38 K HA 0.646 4.967 4.320 0.000 0.000 0.257 38 K C -0.242 176.409 176.600 0.084 0.000 0.940 38 K CA -0.606 55.745 56.287 0.106 0.000 0.811 38 K CB 0.756 33.293 32.500 0.062 0.000 1.120 38 K HN 0.808 nan 8.250 nan 0.000 0.428 39 T N -1.615 112.963 114.554 0.041 0.000 2.698 39 T HA 0.162 4.512 4.350 0.000 0.000 0.295 39 T C 1.338 176.043 174.700 0.008 0.000 1.007 39 T CA 0.029 62.135 62.100 0.009 0.000 0.980 39 T CB 0.665 69.516 68.868 -0.029 0.000 1.036 39 T HN 0.635 nan 8.240 nan 0.000 0.526 40 R N -0.049 120.457 120.500 0.010 0.000 2.081 40 R HA -0.077 4.264 4.340 0.000 0.000 0.235 40 R C 2.538 178.843 176.300 0.008 0.000 1.131 40 R CA 1.716 57.826 56.100 0.017 0.000 0.960 40 R CB -0.299 30.026 30.300 0.042 0.000 0.856 40 R HN 0.744 nan 8.270 nan 0.000 0.436 41 Q N -1.207 118.592 119.800 -0.002 0.000 2.482 41 Q HA 0.092 4.432 4.340 0.000 0.000 0.209 41 Q C 0.739 176.731 176.000 -0.013 0.000 0.961 41 Q CA 0.529 56.325 55.803 -0.010 0.000 0.945 41 Q CB 0.819 29.544 28.738 -0.023 0.000 1.012 41 Q HN 0.633 nan 8.270 nan 0.000 0.515 42 G N 1.021 109.816 108.800 -0.008 0.000 2.176 42 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 42 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 42 G C -0.109 174.784 174.900 -0.011 0.000 0.979 42 G CA -0.054 45.044 45.100 -0.004 0.000 0.641 42 G HN 0.207 nan 8.290 nan 0.000 0.530 43 K N 0.820 121.202 120.400 -0.029 0.000 2.469 43 K HA 0.385 4.705 4.320 0.000 0.000 0.274 43 K C 0.125 176.716 176.600 -0.015 0.000 0.983 43 K CA 0.273 56.535 56.287 -0.043 0.000 0.974 43 K CB 0.405 32.847 32.500 -0.097 0.000 0.913 43 K HN 0.355 nan 8.250 nan 0.000 0.493 44 D N 1.532 121.926 120.400 -0.010 0.000 2.232 44 D HA 0.291 4.931 4.640 0.000 0.000 0.242 44 D C -0.759 175.553 176.300 0.021 0.000 1.093 44 D CA -0.314 53.693 54.000 0.011 0.000 0.845 44 D CB 0.535 41.338 40.800 0.006 0.000 1.124 44 D HN 0.123 nan 8.370 nan 0.000 0.467 45 I N 2.368 122.969 120.570 0.052 0.000 2.582 45 I HA 0.557 4.727 4.170 0.000 0.000 0.292 45 I C -0.652 175.504 176.117 0.066 0.000 1.066 45 I CA -0.884 60.466 61.300 0.084 0.000 1.053 45 I CB 1.558 39.635 38.000 0.128 0.000 1.241 45 I HN 0.415 nan 8.210 nan 0.000 0.421 46 A N 7.385 130.239 122.820 0.057 0.000 2.330 46 A HA 0.815 5.135 4.320 0.000 0.000 0.313 46 A C -0.632 176.977 177.584 0.041 0.000 1.124 46 A CA -0.543 51.494 52.037 -0.000 0.000 0.774 46 A CB 1.032 20.026 19.000 -0.009 0.000 1.198 46 A HN 0.625 nan 8.150 nan 0.000 0.465 47 I N -1.080 119.497 120.570 0.011 0.000 2.354 47 I HA 0.871 5.041 4.170 0.000 0.000 0.292 47 I C 0.179 176.307 176.117 0.017 0.000 0.989 47 I CA -0.790 60.547 61.300 0.063 0.000 1.188 47 I CB 1.758 39.857 38.000 0.166 0.000 1.342 47 I HN 0.626 nan 8.210 nan 0.000 0.457 48 R N 6.524 127.041 120.500 0.028 0.000 2.607 48 R HA 0.663 5.003 4.340 0.000 0.000 0.278 48 R C -1.369 174.948 176.300 0.028 0.000 1.637 48 R CA -0.505 55.606 56.100 0.018 0.000 1.325 48 R CB 0.070 30.374 30.300 0.007 0.000 1.211 48 R HN 0.788 nan 8.270 nan 0.000 0.565 49 L N 1.156 122.401 121.223 0.036 0.000 2.371 49 L HA 0.683 5.023 4.340 0.000 0.000 0.272 49 L C 1.044 177.930 176.870 0.026 0.000 1.124 49 L CA -0.513 54.349 54.840 0.037 0.000 0.816 49 L CB 1.477 43.565 42.059 0.048 0.000 1.129 49 L HN 0.672 nan 8.230 nan 0.000 0.448 50 K N 1.449 121.862 120.400 0.021 0.000 2.293 50 K HA 0.347 4.667 4.320 0.000 0.000 0.267 50 K C -0.172 176.438 176.600 0.017 0.000 1.010 50 K CA -0.563 55.734 56.287 0.016 0.000 0.875 50 K CB 0.315 32.821 32.500 0.011 0.000 1.106 50 K HN 0.781 nan 8.250 nan 0.000 0.450 51 D N 0.387 120.799 120.400 0.019 0.000 2.800 51 D HA -0.122 4.518 4.640 0.000 0.000 0.248 51 D C 0.223 176.538 176.300 0.025 0.000 1.091 51 D CA 0.920 54.931 54.000 0.019 0.000 0.746 51 D CB -1.597 39.212 40.800 0.015 0.000 1.062 51 D HN 1.116 nan 8.370 nan 0.000 0.431 52 A N 1.322 124.160 122.820 0.031 0.000 2.498 52 A HA 0.395 4.715 4.320 0.000 0.000 0.239 52 A C -1.374 176.232 177.584 0.037 0.000 1.068 52 A CA -0.629 51.431 52.037 0.039 0.000 0.766 52 A CB 0.146 19.174 19.000 0.048 0.000 1.003 52 A HN 0.103 nan 8.150 nan 0.000 0.497 53 P HA 0.245 nan 4.420 nan 0.000 0.267 53 P C 0.897 178.225 177.300 0.046 0.000 1.205 53 P CA 0.321 63.444 63.100 0.039 0.000 0.765 53 P CB 0.613 32.338 31.700 0.041 0.000 0.828 54 K N 3.660 124.085 120.400 0.042 0.000 2.228 54 K HA -0.136 4.184 4.320 0.000 0.000 0.205 54 K C 1.761 178.394 176.600 0.056 0.000 1.045 54 K CA 1.598 57.911 56.287 0.044 0.000 0.931 54 K CB -1.108 31.415 32.500 0.037 0.000 0.727 54 K HN 0.498 nan 8.250 nan 0.000 0.458 55 L N -1.288 119.973 121.223 0.062 0.000 2.395 55 L HA 0.230 4.570 4.340 0.000 0.000 0.218 55 L C 1.380 178.311 176.870 0.101 0.000 1.130 55 L CA 1.007 55.895 54.840 0.080 0.000 0.826 55 L CB -1.569 40.540 42.059 0.084 0.000 0.941 55 L HN 0.704 nan 8.230 nan 0.000 0.451 56 G N 0.054 108.907 108.800 0.089 0.000 2.462 56 G HA2 -0.096 3.864 3.960 0.000 0.000 0.685 56 G HA3 -0.096 3.864 3.960 0.000 0.000 0.685 56 G C -0.830 174.118 174.900 0.080 0.000 1.295 56 G CA -1.020 44.138 45.100 0.096 0.000 0.941 56 G HN -0.119 nan 8.290 nan 0.000 0.554 57 L N 0.842 122.106 121.223 0.070 0.000 2.380 57 L HA 0.513 4.853 4.340 0.000 0.000 0.273 57 L C 1.121 178.020 176.870 0.047 0.000 1.138 57 L CA 0.095 54.963 54.840 0.047 0.000 0.832 57 L CB 0.970 43.044 42.059 0.025 0.000 1.124 57 L HN 0.642 nan 8.230 nan 0.000 0.454 58 S N 1.302 117.026 115.700 0.040 0.000 2.713 58 S HA 0.264 4.734 4.470 0.000 0.000 0.283 58 S C -0.136 174.477 174.600 0.021 0.000 1.161 58 S CA -0.528 57.695 58.200 0.038 0.000 0.999 58 S CB 1.570 64.794 63.200 0.040 0.000 1.039 58 S HN 0.529 nan 8.310 nan 0.000 0.548 59 Q N 0.570 120.380 119.800 0.017 0.000 2.304 59 Q HA 0.305 4.645 4.340 0.000 0.000 0.315 59 Q C 1.109 177.121 176.000 0.021 0.000 1.075 59 Q CA 1.711 57.520 55.803 0.011 0.000 0.988 59 Q CB -0.294 28.445 28.738 0.003 0.000 1.146 59 Q HN 0.996 nan 8.270 nan 0.000 0.383 60 G N 3.384 112.207 108.800 0.038 0.000 2.179 60 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 60 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 60 G C -0.495 174.412 174.900 0.012 0.000 0.977 60 G CA 0.041 45.166 45.100 0.040 0.000 0.641 60 G HN 0.685 nan 8.290 nan 0.000 0.533 61 D N 0.681 121.087 120.400 0.010 0.000 2.412 61 D HA 0.289 4.930 4.640 0.000 0.000 0.257 61 D C 1.127 177.422 176.300 -0.008 0.000 1.217 61 D CA 0.244 54.244 54.000 0.001 0.000 0.897 61 D CB 0.461 41.266 40.800 0.009 0.000 1.132 61 D HN 0.390 nan 8.370 nan 0.000 0.493 62 I N 2.223 122.780 120.570 -0.022 0.000 2.436 62 I HA -0.005 4.165 4.170 0.000 0.000 0.289 62 I C 1.741 177.862 176.117 0.006 0.000 1.083 62 I CA -0.217 61.065 61.300 -0.029 0.000 1.372 62 I CB 0.867 38.830 38.000 -0.063 0.000 1.408 62 I HN 0.288 nan 8.210 nan 0.000 0.516 63 L N 7.446 128.692 121.223 0.039 0.000 2.446 63 L HA 0.347 4.687 4.340 0.000 0.000 0.219 63 L C 0.434 177.404 176.870 0.167 0.000 1.116 63 L CA 0.952 55.846 54.840 0.090 0.000 0.844 63 L CB -0.685 41.434 42.059 0.099 0.000 0.970 63 L HN 0.641 nan 8.230 nan 0.000 0.457 64 F N -0.727 119.197 119.950 -0.044 0.000 2.639 64 F HA 0.550 5.077 4.527 0.000 0.000 0.320 64 F C -0.764 175.001 175.800 -0.058 0.000 1.128 64 F CA -0.971 57.008 58.000 -0.036 0.000 1.037 64 F CB 1.054 40.041 39.000 -0.022 0.000 1.288 64 F HN -0.013 nan 8.300 nan 0.000 0.463 65 K N 4.474 124.851 120.400 -0.039 0.000 2.687 65 K HA 0.605 4.925 4.320 0.000 0.000 0.249 65 K C -1.734 174.841 176.600 -0.041 0.000 0.994 65 K CA 0.031 56.345 56.287 0.045 0.000 0.913 65 K CB 1.660 34.124 32.500 -0.059 0.000 1.202 65 K HN 0.811 nan 8.250 nan 0.000 0.460 66 E N 3.269 123.565 120.200 0.160 0.000 2.279 66 E HA 0.535 4.885 4.350 0.000 0.000 0.252 66 E C 0.307 177.007 176.600 0.166 0.000 0.894 66 E CA 0.295 56.763 56.400 0.113 0.000 0.785 66 E CB 0.824 30.619 29.700 0.158 0.000 1.237 66 E HN 0.996 nan 8.360 nan 0.000 0.418 67 E N 0.257 120.533 120.200 0.127 0.000 3.043 67 E HA -0.264 4.086 4.350 0.000 0.000 0.368 67 E C 1.665 178.403 176.600 0.229 0.000 1.459 67 E CA 2.887 59.367 56.400 0.134 0.000 1.337 67 E CB -1.949 27.807 29.700 0.094 0.000 1.696 67 E HN 1.963 nan 8.360 nan 0.000 0.520 68 K N 0.738 121.253 120.400 0.190 0.000 2.353 68 K HA 0.646 4.966 4.320 0.000 0.000 0.195 68 K C 1.421 178.255 176.600 0.391 0.000 1.031 68 K CA 1.959 58.387 56.287 0.235 0.000 1.079 68 K CB -0.070 32.407 32.500 -0.040 0.000 0.857 68 K HN 1.809 nan 8.250 nan 0.000 0.535 69 E N 0.791 121.151 120.200 0.268 0.000 2.194 69 E HA 0.620 4.970 4.350 0.000 0.000 0.284 69 E C -0.382 176.338 176.600 0.199 0.000 1.035 69 E CA -0.525 55.993 56.400 0.196 0.000 0.836 69 E CB -0.019 29.761 29.700 0.133 0.000 1.070 69 E HN 0.500 nan 8.360 nan 0.000 0.401 70 I N 1.851 122.479 120.570 0.096 0.000 2.603 70 I HA 0.535 4.705 4.170 0.000 0.000 0.300 70 I C -0.198 175.881 176.117 -0.063 0.000 1.017 70 I CA -0.936 60.371 61.300 0.010 0.000 1.098 70 I CB 2.025 39.938 38.000 -0.146 0.000 1.279 70 I HN 0.519 nan 8.210 nan 0.000 0.437 71 I N 4.184 124.737 120.570 -0.028 0.000 2.465 71 I HA 0.669 4.839 4.170 0.000 0.000 0.291 71 I C -0.261 175.808 176.117 -0.080 0.000 1.014 71 I CA -0.336 60.903 61.300 -0.102 0.000 1.093 71 I CB 1.931 39.867 38.000 -0.105 0.000 1.267 71 I HN 0.632 nan 8.210 nan 0.000 0.431 72 A N 5.400 128.128 122.820 -0.153 0.000 2.515 72 A HA 0.811 5.131 4.320 0.000 0.000 0.296 72 A C -0.968 176.618 177.584 0.003 0.000 1.094 72 A CA -0.578 51.412 52.037 -0.079 0.000 0.718 72 A CB 1.683 20.623 19.000 -0.100 0.000 1.307 72 A HN 0.359 nan 8.150 nan 0.000 0.408 73 V N 1.776 121.699 119.914 0.015 0.000 2.583 73 V HA 0.379 4.499 4.120 0.000 0.000 0.287 73 V C 0.150 176.272 176.094 0.047 0.000 1.051 73 V CA -0.058 62.234 62.300 -0.014 0.000 1.010 73 V CB 1.115 32.913 31.823 -0.041 0.000 0.988 73 V HN 0.976 nan 8.190 nan 0.000 0.478 74 N N 3.568 122.264 118.700 -0.006 0.000 2.260 74 N HA 0.541 5.281 4.740 0.000 0.000 0.293 74 N C -1.365 174.097 175.510 -0.081 0.000 1.058 74 N CA -0.613 52.410 53.050 -0.045 0.000 0.824 74 N CB 1.651 40.054 38.487 -0.140 0.000 1.551 74 N HN 0.500 nan 8.380 nan 0.000 0.475 75 I N 2.950 123.481 120.570 -0.066 0.000 2.321 75 I HA 0.295 4.465 4.170 0.000 0.000 0.291 75 I C 0.109 176.194 176.117 -0.052 0.000 0.998 75 I CA -0.729 60.538 61.300 -0.057 0.000 1.227 75 I CB 1.037 39.027 38.000 -0.016 0.000 1.368 75 I HN 0.419 nan 8.210 nan 0.000 0.466 76 L N 5.157 126.345 121.223 -0.059 0.000 2.483 76 L HA 0.079 4.419 4.340 0.000 0.000 0.276 76 L C 0.176 177.055 176.870 0.015 0.000 1.213 76 L CA -0.106 54.713 54.840 -0.035 0.000 0.843 76 L CB -0.040 41.994 42.059 -0.043 0.000 1.107 76 L HN 0.518 nan 8.230 nan 0.000 0.487 77 D N 0.736 121.143 120.400 0.012 0.000 2.357 77 D HA 0.375 5.016 4.640 0.000 0.000 0.242 77 D C -0.168 176.179 176.300 0.077 0.000 1.153 77 D CA 0.239 54.256 54.000 0.029 0.000 0.918 77 D CB 1.124 41.928 40.800 0.007 0.000 1.181 77 D HN 0.628 nan 8.370 nan 0.000 0.435 78 S N -0.438 115.316 115.700 0.090 0.000 2.671 78 S HA 0.390 4.860 4.470 0.000 0.000 0.277 78 S C -0.794 173.857 174.600 0.086 0.000 1.165 78 S CA -1.138 57.147 58.200 0.142 0.000 0.822 78 S CB 1.452 64.840 63.200 0.313 0.000 1.150 78 S HN 0.257 nan 8.310 nan 0.000 0.479 79 E N 0.620 120.877 120.200 0.095 0.000 2.344 79 E HA 0.453 4.803 4.350 0.000 0.000 0.270 79 E C -1.002 175.669 176.600 0.119 0.000 1.021 79 E CA -0.087 56.346 56.400 0.055 0.000 0.887 79 E CB 1.241 30.907 29.700 -0.058 0.000 0.997 79 E HN 0.405 nan 8.360 nan 0.000 0.429 80 V N 4.758 124.746 119.914 0.123 0.000 2.686 80 V HA 0.308 4.429 4.120 0.000 0.000 0.306 80 V C -0.022 176.194 176.094 0.204 0.000 1.065 80 V CA -0.716 61.642 62.300 0.098 0.000 0.894 80 V CB 1.897 33.714 31.823 -0.009 0.000 1.004 80 V HN 0.541 nan 8.190 nan 0.000 0.424 81 I N 4.433 125.091 120.570 0.146 0.000 2.352 81 I HA 0.277 4.447 4.170 0.000 0.000 0.290 81 I C 0.139 176.309 176.117 0.089 0.000 1.036 81 I CA -0.072 61.329 61.300 0.168 0.000 1.336 81 I CB 0.269 38.342 38.000 0.120 0.000 1.407 81 I HN 0.566 nan 8.210 nan 0.000 0.497 82 H N 7.697 126.802 119.070 0.059 0.000 2.685 82 H HA 0.386 4.942 4.556 0.001 0.000 0.286 82 H C -0.381 174.992 175.328 0.075 0.000 1.102 82 H CA -0.571 55.509 56.048 0.053 0.000 1.254 82 H CB 1.010 30.791 29.762 0.032 0.000 1.397 82 H HN 0.408 nan 8.280 nan 0.000 0.473 83 I N 2.790 123.451 120.570 0.151 0.000 2.365 83 I HA 0.167 4.337 4.170 0.000 0.000 0.291 83 I C 0.748 176.986 176.117 0.201 0.000 1.004 83 I CA 0.040 61.440 61.300 0.166 0.000 1.311 83 I CB 1.311 39.410 38.000 0.165 0.000 1.401 83 I HN 0.590 nan 8.210 nan 0.000 0.491 84 Q N 5.504 125.408 119.800 0.173 0.000 2.381 84 Q HA 0.784 5.125 4.340 0.000 0.000 0.263 84 Q C -0.465 175.648 176.000 0.189 0.000 1.030 84 Q CA -0.890 55.021 55.803 0.179 0.000 0.772 84 Q CB 1.549 30.359 28.738 0.120 0.000 1.232 84 Q HN 0.852 nan 8.270 nan 0.000 0.476 85 A N 1.352 124.346 122.820 0.289 0.000 2.331 85 A HA 0.643 4.963 4.320 0.000 0.000 0.283 85 A C 1.354 179.056 177.584 0.197 0.000 1.142 85 A CA 0.267 52.468 52.037 0.273 0.000 0.812 85 A CB 0.374 19.597 19.000 0.372 0.000 1.074 85 A HN 1.374 nan 8.150 nan 0.000 0.497 86 K N 0.972 121.421 120.400 0.082 0.000 2.296 86 K HA 0.248 4.568 4.320 0.000 0.000 0.200 86 K C 0.881 177.413 176.600 -0.113 0.000 1.048 86 K CA 1.679 57.935 56.287 -0.052 0.000 0.966 86 K CB -0.593 31.890 32.500 -0.028 0.000 0.754 86 K HN 1.693 nan 8.250 nan 0.000 0.466 87 S N -2.774 112.988 115.700 0.102 0.000 2.671 87 S HA 0.429 4.899 4.470 0.000 0.000 0.277 87 S C 0.928 175.812 174.600 0.473 0.000 1.165 87 S CA -0.079 58.243 58.200 0.203 0.000 0.822 87 S CB 1.521 64.780 63.200 0.097 0.000 1.150 87 S HN 0.058 nan 8.310 nan 0.000 0.479 88 V N 1.391 121.573 119.914 0.446 0.000 2.392 88 V HA -0.147 3.973 4.120 0.000 0.000 0.249 88 V C 3.035 179.207 176.094 0.130 0.000 1.059 88 V CA 2.571 65.017 62.300 0.244 0.000 1.051 88 V CB -1.802 30.115 31.823 0.157 0.000 0.658 88 V HN 1.006 nan 8.190 nan 0.000 0.455 89 A N -0.395 122.489 122.820 0.107 0.000 1.873 89 A HA -0.324 3.996 4.320 0.000 0.000 0.218 89 A C 2.299 179.912 177.584 0.048 0.000 1.193 89 A CA 2.281 54.349 52.037 0.053 0.000 0.629 89 A CB -0.608 18.417 19.000 0.041 0.000 0.826 89 A HN 0.595 nan 8.150 nan 0.000 0.447 90 E N -0.552 119.697 120.200 0.081 0.000 2.150 90 E HA -0.103 4.247 4.350 0.000 0.000 0.193 90 E C 1.953 178.585 176.600 0.052 0.000 0.985 90 E CA 1.051 57.493 56.400 0.070 0.000 0.814 90 E CB -0.125 29.633 29.700 0.095 0.000 0.752 90 E HN 0.367 nan 8.360 nan 0.000 0.466 91 V N 1.161 121.127 119.914 0.087 0.000 2.255 91 V HA -0.330 3.791 4.120 0.000 0.000 0.247 91 V C 2.405 178.426 176.094 -0.120 0.000 1.051 91 V CA 2.041 64.324 62.300 -0.030 0.000 1.018 91 V CB -0.818 31.017 31.823 0.019 0.000 0.641 91 V HN 0.406 nan 8.190 nan 0.000 0.445 92 A N -0.500 122.286 122.820 -0.056 0.000 1.902 92 A HA -0.278 4.042 4.320 0.000 0.000 0.217 92 A C 2.346 179.910 177.584 -0.033 0.000 1.181 92 A CA 2.268 54.268 52.037 -0.061 0.000 0.623 92 A CB -0.506 18.460 19.000 -0.055 0.000 0.818 92 A HN 0.558 nan 8.150 nan 0.000 0.443 93 K N -0.306 120.082 120.400 -0.020 0.000 1.985 93 K HA -0.133 4.187 4.320 0.000 0.000 0.210 93 K C 1.863 178.472 176.600 0.016 0.000 1.047 93 K CA 1.707 58.003 56.287 0.016 0.000 0.932 93 K CB -0.385 32.121 32.500 0.010 0.000 0.716 93 K HN 0.421 nan 8.250 nan 0.000 0.439 94 I N 1.180 121.726 120.570 -0.039 0.000 2.087 94 I HA -0.447 3.724 4.170 0.000 0.000 0.240 94 I C 2.604 178.637 176.117 -0.140 0.000 1.054 94 I CA 1.568 62.815 61.300 -0.089 0.000 1.311 94 I CB -0.373 37.555 38.000 -0.121 0.000 1.024 94 I HN 0.369 nan 8.210 nan 0.000 0.402 95 C N -0.758 118.416 119.300 -0.209 0.000 2.435 95 C HA -0.188 4.272 4.460 0.000 0.000 0.279 95 C C 2.758 177.683 174.990 -0.109 0.000 1.321 95 C CA 0.520 59.395 59.018 -0.238 0.000 1.752 95 C CB -1.059 26.493 27.740 -0.314 0.000 1.959 95 C HN 0.555 nan 8.230 nan 0.000 0.500 96 Y N 1.713 121.916 120.300 -0.161 0.000 2.220 96 Y HA -0.078 4.472 4.550 0.000 0.000 0.291 96 Y C 2.379 178.202 175.900 -0.129 0.000 1.129 96 Y CA 1.708 59.730 58.100 -0.130 0.000 1.161 96 Y CB -0.470 37.929 38.460 -0.102 0.000 0.997 96 Y HN 0.345 nan 8.280 nan 0.000 0.522 97 E N 0.052 120.204 120.200 -0.079 0.000 2.153 97 E HA -0.184 4.167 4.350 0.000 0.000 0.194 97 E C 2.098 178.567 176.600 -0.217 0.000 0.988 97 E CA 1.454 57.743 56.400 -0.185 0.000 0.811 97 E CB -0.165 29.496 29.700 -0.064 0.000 0.746 97 E HN 0.551 nan 8.360 nan 0.000 0.466 98 I N 0.210 120.671 120.570 -0.181 0.000 2.233 98 I HA -0.136 4.034 4.170 0.000 0.000 0.243 98 I C 2.504 178.495 176.117 -0.210 0.000 1.093 98 I CA 1.007 62.207 61.300 -0.168 0.000 1.380 98 I CB -0.404 37.512 38.000 -0.140 0.000 1.067 98 I HN 0.139 nan 8.210 nan 0.000 0.413 99 G N 0.557 109.214 108.800 -0.238 0.000 2.503 99 G HA2 -0.362 3.598 3.960 0.000 0.000 0.221 99 G HA3 -0.362 3.598 3.960 0.000 0.000 0.221 99 G C 1.452 176.084 174.900 -0.447 0.000 1.131 99 G CA 1.390 46.325 45.100 -0.276 0.000 0.756 99 G HN 0.304 nan 8.290 nan 0.000 0.572 100 N N -0.042 118.347 118.700 -0.519 0.000 2.142 100 N HA -0.037 4.704 4.740 0.000 0.000 0.186 100 N C 2.182 177.359 175.510 -0.555 0.000 1.023 100 N CA 0.673 53.367 53.050 -0.595 0.000 0.852 100 N CB -0.188 37.983 38.487 -0.527 0.000 0.998 100 N HN 0.074 nan 8.380 nan 0.000 0.424 101 R N -0.114 120.188 120.500 -0.331 0.000 2.235 101 R HA 0.046 4.386 4.340 0.000 0.000 0.213 101 R C -0.007 176.276 176.300 -0.029 0.000 1.059 101 R CA 0.558 56.565 56.100 -0.156 0.000 0.997 101 R CB -0.468 29.764 30.300 -0.114 0.000 0.884 101 R HN 0.349 nan 8.270 nan 0.000 0.462 102 H N -3.508 115.508 119.070 -0.091 0.000 3.237 102 H HA -0.173 4.383 4.556 0.000 0.000 0.231 102 H C 0.086 175.390 175.328 -0.040 0.000 1.148 102 H CA 0.628 56.637 56.048 -0.065 0.000 1.155 102 H CB -2.067 27.664 29.762 -0.052 0.000 1.210 102 H HN 0.373 nan 8.280 nan 0.000 0.317 103 A N 0.733 123.582 122.820 0.047 0.000 2.536 103 A HA 0.498 4.818 4.320 0.000 0.000 0.234 103 A C 1.121 178.720 177.584 0.025 0.000 1.076 103 A CA 0.562 52.619 52.037 0.033 0.000 0.769 103 A CB 0.258 19.250 19.000 -0.014 0.000 1.020 103 A HN 0.640 nan 8.150 nan 0.000 0.508 104 A N -0.028 122.827 122.820 0.058 0.000 2.332 104 A HA 0.598 4.918 4.320 0.000 0.000 0.258 104 A C -0.372 177.169 177.584 -0.071 0.000 1.087 104 A CA -0.062 51.982 52.037 0.011 0.000 0.802 104 A CB 0.345 19.417 19.000 0.121 0.000 1.042 104 A HN 1.701 nan 8.150 nan 0.000 0.489 105 L N 0.238 121.323 121.223 -0.230 0.000 2.505 105 L HA 0.696 5.036 4.340 0.000 0.000 0.259 105 L C -1.759 174.875 176.870 -0.393 0.000 0.952 105 L CA -0.148 54.582 54.840 -0.183 0.000 0.840 105 L CB 1.696 43.654 42.059 -0.167 0.000 1.358 105 L HN 0.704 nan 8.230 nan 0.000 0.409 106 Y N 2.276 122.498 120.300 -0.131 0.000 2.553 106 Y HA 0.530 5.080 4.550 0.000 0.000 0.347 106 Y C -0.975 174.857 175.900 -0.114 0.000 1.019 106 Y CA -0.683 57.340 58.100 -0.127 0.000 1.032 106 Y CB 1.754 40.151 38.460 -0.104 0.000 1.284 106 Y HN 0.396 nan 8.280 nan 0.000 0.466 107 Y N 1.228 121.615 120.300 0.146 0.000 2.511 107 Y HA 0.314 4.865 4.550 0.000 0.000 0.332 107 Y C 1.019 176.845 175.900 -0.124 0.000 1.177 107 Y CA 0.456 58.517 58.100 -0.065 0.000 1.422 107 Y CB 0.276 38.703 38.460 -0.055 0.000 1.271 107 Y HN 0.734 nan 8.280 nan 0.000 0.550 108 G N 0.748 109.467 108.800 -0.135 0.000 2.509 108 G HA2 0.431 4.392 3.960 0.000 0.000 0.269 108 G HA3 0.431 4.392 3.960 0.000 0.000 0.269 108 G C 0.268 175.130 174.900 -0.064 0.000 1.416 108 G CA 0.034 45.066 45.100 -0.113 0.000 1.052 108 G HN 0.669 nan 8.290 nan 0.000 0.542 109 E N -1.464 118.716 120.200 -0.034 0.000 2.451 109 E HA 0.500 4.850 4.350 0.000 0.000 0.194 109 E C 0.582 177.170 176.600 -0.020 0.000 1.027 109 E CA 0.326 56.716 56.400 -0.016 0.000 0.914 109 E CB -0.147 29.559 29.700 0.010 0.000 1.054 109 E HN 1.230 nan 8.360 nan 0.000 0.461 110 S N -2.619 113.057 115.700 -0.041 0.000 2.587 110 S HA 0.258 4.728 4.470 0.000 0.000 0.269 110 S C 0.641 175.217 174.600 -0.040 0.000 1.154 110 S CA 0.012 58.207 58.200 -0.008 0.000 0.824 110 S CB 1.171 64.397 63.200 0.043 0.000 1.118 110 S HN 0.075 nan 8.310 nan 0.000 0.462 111 Q N -0.498 119.322 119.800 0.033 0.000 2.124 111 Q HA 0.061 4.401 4.340 0.000 0.000 0.202 111 Q C 0.123 175.968 176.000 -0.258 0.000 0.977 111 Q CA 1.767 57.502 55.803 -0.112 0.000 0.850 111 Q CB -0.195 28.485 28.738 -0.097 0.000 0.901 111 Q HN 0.744 nan 8.270 nan 0.000 0.429 112 F N 0.215 120.156 119.950 -0.015 0.000 2.684 112 F HA 0.303 4.830 4.527 0.000 0.000 0.298 112 F C 0.118 175.957 175.800 0.064 0.000 1.120 112 F CA -0.172 57.888 58.000 0.100 0.000 1.332 112 F CB 0.510 39.579 39.000 0.116 0.000 0.986 112 F HN -0.032 nan 8.300 nan 0.000 0.524 113 E N 0.462 120.607 120.200 -0.091 0.000 2.195 113 E HA 0.582 4.932 4.350 0.000 0.000 0.271 113 E C -1.443 174.824 176.600 -0.555 0.000 0.923 113 E CA -0.390 55.951 56.400 -0.098 0.000 0.790 113 E CB 1.357 31.037 29.700 -0.034 0.000 1.155 113 E HN 0.029 nan 8.360 nan 0.000 0.402 114 F N 1.564 121.536 119.950 0.038 0.000 2.631 114 F HA 0.451 4.978 4.527 -0.000 0.000 0.308 114 F C -0.530 175.224 175.800 -0.077 0.000 1.097 114 F CA -0.885 57.103 58.000 -0.020 0.000 0.952 114 F CB 2.204 41.180 39.000 -0.040 0.000 1.307 114 F HN 0.235 nan 8.300 nan 0.000 0.450 115 K N 1.075 121.511 120.400 0.061 0.000 2.443 115 K HA 0.654 4.974 4.320 0.000 0.000 0.252 115 K C -1.072 175.514 176.600 -0.024 0.000 0.933 115 K CA -0.801 55.410 56.287 -0.127 0.000 0.792 115 K CB 2.548 34.841 32.500 -0.344 0.000 1.185 115 K HN 0.650 nan 8.250 nan 0.000 0.425 116 T N 1.917 116.432 114.554 -0.064 0.000 2.903 116 T HA 0.510 4.860 4.350 0.000 0.000 0.299 116 T C -2.783 171.860 174.700 -0.096 0.000 1.093 116 T CA -2.357 59.718 62.100 -0.041 0.000 1.002 116 T CB 1.565 70.419 68.868 -0.024 0.000 1.127 116 T HN 0.111 nan 8.240 nan 0.000 0.488 117 P HA 0.165 nan 4.420 nan 0.000 0.269 117 P C -1.007 176.341 177.300 0.080 0.000 1.211 117 P CA -0.180 62.885 63.100 -0.059 0.000 0.781 117 P CB 0.151 31.886 31.700 0.057 0.000 0.877 118 F N 1.966 121.938 119.950 0.037 0.000 2.427 118 F HA 0.311 4.838 4.527 0.000 0.000 0.352 118 F C 0.243 176.082 175.800 0.065 0.000 1.100 118 F CA 0.253 58.282 58.000 0.048 0.000 1.191 118 F CB 0.512 39.547 39.000 0.059 0.000 1.128 118 F HN 0.263 nan 8.300 nan 0.000 0.533 119 E N 3.697 123.458 120.200 -0.732 0.000 2.335 119 E HA 0.310 4.660 4.350 0.000 0.000 0.280 119 E C 0.385 176.557 176.600 -0.714 0.000 0.918 119 E CA -0.187 55.884 56.400 -0.547 0.000 0.765 119 E CB 1.857 31.447 29.700 -0.184 0.000 1.218 119 E HN 0.623 nan 8.360 nan 0.000 0.425 120 K N 2.800 122.900 120.400 -0.499 0.000 2.020 120 K HA -0.123 4.197 4.320 0.000 0.000 0.212 120 K C -0.988 175.485 176.600 -0.211 0.000 1.050 120 K CA 2.233 58.334 56.287 -0.311 0.000 0.929 120 K CB -1.763 30.696 32.500 -0.067 0.000 0.714 120 K HN 0.334 nan 8.250 nan 0.000 0.443 121 P HA -0.141 nan 4.420 nan 0.000 0.215 121 P C 1.538 178.766 177.300 -0.120 0.000 1.153 121 P CA 1.780 64.818 63.100 -0.104 0.000 0.853 121 P CB -0.257 31.396 31.700 -0.078 0.000 0.788 122 T N 0.045 114.502 114.554 -0.162 0.000 2.720 122 T HA -0.163 4.187 4.350 0.000 0.000 0.268 122 T C 1.670 176.294 174.700 -0.127 0.000 1.037 122 T CA 1.227 63.243 62.100 -0.140 0.000 1.144 122 T CB -0.863 67.913 68.868 -0.152 0.000 0.864 122 T HN 0.039 nan 8.240 nan 0.000 0.444 123 L N 1.024 122.139 121.223 -0.179 0.000 2.179 123 L HA 0.322 4.662 4.340 0.000 0.000 0.208 123 L C 2.520 179.359 176.870 -0.052 0.000 1.096 123 L CA 1.359 56.135 54.840 -0.107 0.000 0.779 123 L CB -0.914 41.065 42.059 -0.133 0.000 0.922 123 L HN 0.179 nan 8.230 nan 0.000 0.443 124 A N -0.040 122.742 122.820 -0.064 0.000 1.865 124 A HA -0.232 4.089 4.320 0.000 0.000 0.217 124 A C 2.243 179.811 177.584 -0.028 0.000 1.191 124 A CA 2.062 54.078 52.037 -0.034 0.000 0.623 124 A CB -1.175 17.803 19.000 -0.037 0.000 0.826 124 A HN 0.500 nan 8.150 nan 0.000 0.444 125 L N -0.203 120.995 121.223 -0.041 0.000 1.990 125 L HA -0.199 4.141 4.340 0.000 0.000 0.213 125 L C 2.339 179.196 176.870 -0.023 0.000 1.072 125 L CA 2.144 56.963 54.840 -0.036 0.000 0.755 125 L CB -0.577 41.451 42.059 -0.052 0.000 0.889 125 L HN 0.408 nan 8.230 nan 0.000 0.432 126 L N -0.490 120.719 121.223 -0.023 0.000 2.131 126 L HA -0.188 4.153 4.340 0.000 0.000 0.210 126 L C 2.952 179.826 176.870 0.007 0.000 1.092 126 L CA 1.661 56.498 54.840 -0.005 0.000 0.759 126 L CB -1.109 40.952 42.059 0.003 0.000 0.903 126 L HN 0.546 nan 8.230 nan 0.000 0.435 127 E N 0.654 120.858 120.200 0.007 0.000 2.076 127 E HA -0.166 4.184 4.350 0.000 0.000 0.190 127 E C 2.422 179.027 176.600 0.009 0.000 0.979 127 E CA 1.523 57.931 56.400 0.013 0.000 0.807 127 E CB -0.763 28.947 29.700 0.017 0.000 0.761 127 E HN 0.509 nan 8.360 nan 0.000 0.454 128 K N 0.752 121.153 120.400 0.002 0.000 2.020 128 K HA -0.007 4.313 4.320 0.000 0.000 0.212 128 K C 2.292 178.895 176.600 0.004 0.000 1.050 128 K CA 1.699 57.987 56.287 0.001 0.000 0.929 128 K CB -1.276 31.222 32.500 -0.004 0.000 0.714 128 K HN 0.449 nan 8.250 nan 0.000 0.443 129 L N -0.093 121.133 121.223 0.004 0.000 2.633 129 L HA 0.123 4.463 4.340 0.000 0.000 0.235 129 L C 1.715 178.592 176.870 0.012 0.000 1.163 129 L CA 0.511 55.355 54.840 0.008 0.000 0.859 129 L CB -0.634 41.429 42.059 0.007 0.000 0.973 129 L HN 0.670 nan 8.230 nan 0.000 0.451 130 G N 0.636 109.444 108.800 0.013 0.000 2.341 130 G HA2 -0.255 3.706 3.960 0.000 0.000 0.292 130 G HA3 -0.255 3.706 3.960 0.000 0.000 0.292 130 G C 0.142 175.056 174.900 0.023 0.000 1.021 130 G CA 0.234 45.345 45.100 0.017 0.000 0.905 130 G HN 0.155 nan 8.290 nan 0.000 0.508 131 V N 0.300 120.231 119.914 0.027 0.000 2.607 131 V HA 0.293 4.414 4.120 0.000 0.000 0.289 131 V C 0.992 177.114 176.094 0.046 0.000 1.053 131 V CA -0.456 61.868 62.300 0.039 0.000 0.996 131 V CB 1.876 33.723 31.823 0.040 0.000 0.995 131 V HN 0.560 nan 8.190 nan 0.000 0.476 132 Q N 4.100 123.932 119.800 0.054 0.000 2.297 132 Q HA 0.238 4.578 4.340 0.000 0.000 0.267 132 Q C -0.447 175.599 176.000 0.077 0.000 1.006 132 Q CA 0.044 55.882 55.803 0.058 0.000 0.896 132 Q CB 0.544 29.314 28.738 0.053 0.000 1.186 132 Q HN 1.002 nan 8.270 nan 0.000 0.392 133 N N 1.885 120.631 118.700 0.076 0.000 2.484 133 N HA 0.488 5.228 4.740 0.000 0.000 0.269 133 N C -1.791 173.774 175.510 0.092 0.000 1.237 133 N CA -0.919 52.190 53.050 0.099 0.000 0.838 133 N CB 1.534 40.082 38.487 0.101 0.000 1.593 133 N HN 0.416 nan 8.380 nan 0.000 0.485 134 R N 0.628 121.194 120.500 0.109 0.000 2.686 134 R HA 0.584 4.925 4.340 0.000 0.000 0.286 134 R C -1.209 175.160 176.300 0.115 0.000 0.969 134 R CA -1.016 55.132 56.100 0.079 0.000 0.898 134 R CB 2.204 32.516 30.300 0.021 0.000 1.183 134 R HN 0.445 nan 8.270 nan 0.000 0.456 135 V N 5.067 125.041 119.914 0.101 0.000 2.498 135 V HA 0.397 4.518 4.120 0.000 0.000 0.279 135 V C 0.003 176.117 176.094 0.034 0.000 1.048 135 V CA -0.225 62.144 62.300 0.116 0.000 0.967 135 V CB 0.883 32.763 31.823 0.095 0.000 0.988 135 V HN 0.531 nan 8.190 nan 0.000 0.473 136 L N 3.059 124.316 121.223 0.056 0.000 2.466 136 L HA 0.452 4.792 4.340 0.000 0.000 0.258 136 L C -0.180 176.703 176.870 0.022 0.000 0.973 136 L CA -0.429 54.397 54.840 -0.023 0.000 0.826 136 L CB 2.421 44.370 42.059 -0.183 0.000 1.372 136 L HN 0.585 nan 8.230 nan 0.000 0.409 137 S N 1.378 117.071 115.700 -0.012 0.000 2.448 137 S HA 0.650 5.120 4.470 0.000 0.000 0.279 137 S C -0.242 174.365 174.600 0.011 0.000 1.195 137 S CA -0.088 58.114 58.200 0.005 0.000 1.051 137 S CB 0.115 63.308 63.200 -0.011 0.000 0.948 137 S HN 0.750 nan 8.310 nan 0.000 0.493 138 S N 4.054 119.774 115.700 0.035 0.000 2.755 138 S HA 0.525 4.995 4.470 0.000 0.000 0.286 138 S C -1.512 173.087 174.600 -0.001 0.000 1.207 138 S CA -1.028 57.195 58.200 0.039 0.000 0.892 138 S CB 1.091 64.381 63.200 0.149 0.000 1.240 138 S HN 0.633 nan 8.310 nan 0.000 0.525 139 K N 1.170 121.550 120.400 -0.033 0.000 2.507 139 K HA 0.502 4.822 4.320 0.000 0.000 0.253 139 K C -1.396 175.090 176.600 -0.190 0.000 0.969 139 K CA -0.652 55.588 56.287 -0.078 0.000 0.908 139 K CB 0.596 33.066 32.500 -0.049 0.000 1.127 139 K HN 0.640 nan 8.250 nan 0.000 0.437 140 L N 3.968 124.999 121.223 -0.321 0.000 2.454 140 L HA 0.131 4.471 4.340 0.000 0.000 0.284 140 L C 0.150 176.810 176.870 -0.350 0.000 1.139 140 L CA -0.437 54.008 54.840 -0.657 0.000 0.911 140 L CB 0.059 41.372 42.059 -1.244 0.000 1.262 140 L HN 0.526 nan 8.230 nan 0.000 0.453 141 D N 1.287 121.565 120.400 -0.204 0.000 2.390 141 D HA 0.056 4.696 4.640 0.000 0.000 0.249 141 D C 1.122 177.524 176.300 0.170 0.000 1.144 141 D CA 0.189 54.189 54.000 0.001 0.000 0.880 141 D CB 1.472 42.285 40.800 0.021 0.000 1.182 141 D HN 0.385 nan 8.370 nan 0.000 0.451 142 S N 3.237 119.060 115.700 0.207 0.000 2.368 142 S HA -0.276 4.194 4.470 0.000 0.000 0.226 142 S C 1.653 176.388 174.600 0.226 0.000 1.044 142 S CA 1.724 60.084 58.200 0.266 0.000 1.062 142 S CB -0.228 63.077 63.200 0.174 0.000 0.931 142 S HN 0.708 nan 8.310 nan 0.000 0.440 143 K N 1.089 121.583 120.400 0.156 0.000 2.442 143 K HA -0.057 4.263 4.320 0.000 0.000 0.199 143 K C 1.087 177.785 176.600 0.164 0.000 1.044 143 K CA 1.521 57.883 56.287 0.125 0.000 0.941 143 K CB -0.141 32.406 32.500 0.079 0.000 0.759 143 K HN 0.292 nan 8.250 nan 0.000 0.472 144 E N 0.660 121.009 120.200 0.248 0.000 2.501 144 E HA 0.125 4.475 4.350 0.000 0.000 0.200 144 E C -0.307 176.519 176.600 0.375 0.000 1.016 144 E CA -0.387 56.214 56.400 0.334 0.000 0.921 144 E CB 0.547 30.431 29.700 0.307 0.000 1.034 144 E HN 0.189 nan 8.360 nan 0.000 0.468 145 R N 0.934 121.543 120.500 0.182 0.000 2.694 145 R HA 0.139 4.479 4.340 0.000 0.000 0.268 145 R C -0.378 175.835 176.300 -0.144 0.000 1.061 145 R CA -0.195 55.721 56.100 -0.306 0.000 1.133 145 R CB 0.467 30.595 30.300 -0.287 0.000 1.020 145 R HN 0.062 nan 8.270 nan 0.000 0.475 146 L N 4.752 125.795 121.223 -0.299 0.000 2.278 146 L HA 0.074 4.414 4.340 0.000 0.000 0.287 146 L C 1.912 178.721 176.870 -0.103 0.000 1.072 146 L CA -0.017 54.721 54.840 -0.170 0.000 0.819 146 L CB 1.111 43.012 42.059 -0.264 0.000 1.176 146 L HN 1.015 nan 8.230 nan 0.000 0.435 147 T N 1.687 116.231 114.554 -0.017 0.000 2.564 147 T HA -0.175 4.176 4.350 0.000 0.000 0.264 147 T C 0.971 175.662 174.700 -0.016 0.000 1.100 147 T CA 1.145 63.243 62.100 -0.003 0.000 1.171 147 T CB -0.318 68.563 68.868 0.022 0.000 0.863 147 T HN 0.444 nan 8.240 nan 0.000 0.430 148 V N 0.000 119.905 119.914 -0.015 0.000 2.409 148 V HA 0.000 4.120 4.120 0.000 0.000 0.244 148 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 148 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 148 V HN 0.000 nan 8.190 nan 0.000 0.556