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 3l9z_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 DSKERLTVS 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 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 I N 2.739 123.334 120.570 0.041 0.000 2.533 2 I HA 0.273 4.443 4.170 0.001 0.000 0.284 2 I C -0.115 176.037 176.117 0.057 0.000 1.109 2 I CA -0.201 61.123 61.300 0.038 0.000 1.412 2 I CB 0.432 38.445 38.000 0.023 0.000 1.396 2 I HN 0.633 nan 8.210 nan 0.000 0.543 3 I N 7.146 127.757 120.570 0.069 0.000 2.337 3 I HA 0.104 4.274 4.170 0.001 0.000 0.291 3 I C 1.229 177.382 176.117 0.059 0.000 1.046 3 I CA 0.108 61.457 61.300 0.082 0.000 1.324 3 I CB 0.652 38.719 38.000 0.111 0.000 1.409 3 I HN 0.611 nan 8.210 nan 0.000 0.494 4 E N 5.607 125.835 120.200 0.046 0.000 2.372 4 E HA 0.211 4.561 4.350 0.001 0.000 0.201 4 E C 0.096 176.715 176.600 0.032 0.000 0.938 4 E CA 0.218 56.639 56.400 0.035 0.000 0.944 4 E CB 0.687 30.402 29.700 0.025 0.000 0.937 4 E HN 0.524 nan 8.360 nan 0.000 0.495 5 R N 0.817 121.335 120.500 0.031 0.000 2.673 5 R HA 0.421 4.761 4.340 0.001 0.000 0.281 5 R C -0.707 175.604 176.300 0.019 0.000 0.991 5 R CA -0.630 55.482 56.100 0.021 0.000 0.896 5 R CB 2.022 32.328 30.300 0.011 0.000 1.201 5 R HN -0.075 nan 8.270 nan 0.000 0.457 6 L N 1.754 122.985 121.223 0.015 0.000 2.452 6 L HA 0.236 4.577 4.340 0.001 0.000 0.267 6 L C 0.320 177.183 176.870 -0.012 0.000 1.188 6 L CA -0.358 54.486 54.840 0.006 0.000 0.821 6 L CB 0.829 42.892 42.059 0.007 0.000 1.102 6 L HN 0.398 nan 8.230 nan 0.000 0.470 7 V N 1.926 121.822 119.914 -0.029 0.000 2.592 7 V HA 0.411 4.531 4.120 0.001 0.000 0.278 7 V C 0.709 176.767 176.094 -0.060 0.000 1.087 7 V CA 0.188 62.456 62.300 -0.052 0.000 1.282 7 V CB -0.442 31.331 31.823 -0.083 0.000 1.543 7 V HN 1.150 nan 8.190 nan 0.000 0.606 8 G N 1.777 110.553 108.800 -0.040 0.000 2.562 8 G HA2 -0.233 3.728 3.960 0.001 0.000 0.250 8 G HA3 -0.233 3.728 3.960 0.001 0.000 0.250 8 G C -0.404 174.472 174.900 -0.040 0.000 1.269 8 G CA 0.282 45.359 45.100 -0.038 0.000 0.919 8 G HN 0.762 nan 8.290 nan 0.000 0.574 9 N N -0.888 117.786 118.700 -0.044 0.000 2.396 9 N HA 0.379 5.119 4.740 0.001 0.000 0.275 9 N C 1.431 176.912 175.510 -0.048 0.000 1.218 9 N CA -0.391 52.639 53.050 -0.035 0.000 0.812 9 N CB 1.640 40.120 38.487 -0.011 0.000 1.592 9 N HN 0.488 nan 8.380 nan 0.000 0.480 10 L N 1.813 123.011 121.223 -0.041 0.000 2.261 10 L HA -0.164 4.176 4.340 0.001 0.000 0.216 10 L C 2.487 179.352 176.870 -0.009 0.000 1.114 10 L CA 1.256 56.074 54.840 -0.037 0.000 0.777 10 L CB -0.265 41.789 42.059 -0.007 0.000 0.910 10 L HN 0.570 nan 8.230 nan 0.000 0.440 11 R N 0.641 121.140 120.500 -0.001 0.000 2.062 11 R HA -0.130 4.210 4.340 0.001 0.000 0.226 11 R C 1.328 177.631 176.300 0.006 0.000 1.125 11 R CA 1.382 57.486 56.100 0.008 0.000 0.966 11 R CB -0.866 29.440 30.300 0.010 0.000 0.861 11 R HN 0.343 nan 8.270 nan 0.000 0.433 12 D N 2.135 122.534 120.400 -0.002 0.000 2.370 12 D HA 0.045 4.685 4.640 0.001 0.000 0.256 12 D C 0.875 177.176 176.300 0.000 0.000 1.197 12 D CA 0.572 54.571 54.000 -0.001 0.000 0.922 12 D CB -0.770 40.027 40.800 -0.006 0.000 0.911 12 D HN 0.408 nan 8.370 nan 0.000 0.517 13 L N 0.192 121.419 121.223 0.006 0.000 4.470 13 L HA -0.171 4.170 4.340 0.001 0.000 0.561 13 L C 0.829 177.733 176.870 0.057 0.000 1.168 13 L CA 1.131 55.988 54.840 0.029 0.000 0.520 13 L CB -1.964 40.120 42.059 0.042 0.000 0.535 13 L HN 0.651 nan 8.230 nan 0.000 1.102 14 N N -0.736 118.040 118.700 0.126 0.000 2.681 14 N HA -0.088 4.653 4.740 0.001 0.000 0.265 14 N C -2.084 173.536 175.510 0.183 0.000 1.157 14 N CA 0.651 53.822 53.050 0.201 0.000 0.674 14 N CB -1.026 37.459 38.487 -0.004 0.000 0.887 14 N HN 0.887 nan 8.380 nan 0.000 0.557 15 P HA 0.153 nan 4.420 nan 0.000 0.249 15 P C -0.545 176.827 177.300 0.120 0.000 1.229 15 P CA -0.123 63.044 63.100 0.111 0.000 0.788 15 P CB 0.231 31.969 31.700 0.064 0.000 1.072 16 L N -0.458 120.905 121.223 0.233 0.000 3.509 16 L HA -0.248 4.092 4.340 0.001 0.000 0.608 16 L C 0.316 177.220 176.870 0.056 0.000 1.032 16 L CA 0.855 55.841 54.840 0.243 0.000 1.125 16 L CB -2.949 39.257 42.059 0.245 0.000 1.218 16 L HN 0.039 nan 8.230 nan 0.000 0.727 17 D N -1.240 119.118 120.400 -0.069 0.000 2.304 17 D HA -0.257 4.383 4.640 0.001 0.000 0.162 17 D C 0.086 176.027 176.300 -0.599 0.000 1.458 17 D CA 2.563 56.365 54.000 -0.329 0.000 1.334 17 D CB -0.669 39.891 40.800 -0.401 0.000 1.250 17 D HN 0.498 nan 8.370 nan 0.000 0.458 18 F N -0.287 119.664 119.950 0.001 0.000 2.588 18 F HA 0.469 4.996 4.527 0.001 0.000 0.314 18 F C 0.432 176.232 175.800 0.002 0.000 1.069 18 F CA -0.894 57.106 58.000 -0.000 0.000 0.931 18 F CB 2.075 41.071 39.000 -0.006 0.000 1.260 18 F HN -0.295 nan 8.300 nan 0.000 0.465 19 S N 1.951 117.774 115.700 0.205 0.000 2.485 19 S HA 0.453 4.924 4.470 0.001 0.000 0.312 19 S C -0.838 173.819 174.600 0.096 0.000 1.102 19 S CA -0.463 57.809 58.200 0.119 0.000 1.066 19 S CB -0.375 62.880 63.200 0.091 0.000 1.102 19 S HN 0.374 nan 8.310 nan 0.000 0.519 20 V N 5.657 125.599 119.914 0.047 0.000 2.368 20 V HA 0.311 4.431 4.120 0.001 0.000 0.266 20 V C 0.241 176.240 176.094 -0.157 0.000 1.045 20 V CA -0.780 61.473 62.300 -0.079 0.000 0.899 20 V CB 1.118 32.867 31.823 -0.123 0.000 1.006 20 V HN 0.718 nan 8.190 nan 0.000 0.470 21 D N 2.978 123.276 120.400 -0.169 0.000 2.181 21 D HA 0.431 5.071 4.640 0.001 0.000 0.248 21 D C -0.604 175.544 176.300 -0.254 0.000 1.020 21 D CA -0.307 53.618 54.000 -0.124 0.000 0.891 21 D CB 1.115 41.885 40.800 -0.049 0.000 1.187 21 D HN 0.637 nan 8.370 nan 0.000 0.443 22 H N 0.265 119.326 119.070 -0.015 0.000 2.569 22 H HA 0.519 5.075 4.556 0.001 0.000 0.357 22 H C -0.765 174.528 175.328 -0.058 0.000 1.153 22 H CA -0.963 55.064 56.048 -0.035 0.000 1.193 22 H CB 1.972 31.712 29.762 -0.037 0.000 1.602 22 H HN 0.071 nan 8.280 nan 0.000 0.523 23 V N 3.062 122.997 119.914 0.036 0.000 2.350 23 V HA 0.164 4.284 4.120 0.001 0.000 0.276 23 V C -0.778 175.246 176.094 -0.117 0.000 1.028 23 V CA -0.513 61.737 62.300 -0.082 0.000 0.860 23 V CB 0.835 32.536 31.823 -0.204 0.000 0.990 23 V HN 0.767 nan 8.190 nan 0.000 0.453 24 D N 7.528 127.860 120.400 -0.114 0.000 2.347 24 D HA 0.370 5.011 4.640 0.001 0.000 0.235 24 D C -0.306 175.877 176.300 -0.195 0.000 1.149 24 D CA 0.172 54.097 54.000 -0.124 0.000 0.850 24 D CB 1.519 42.271 40.800 -0.080 0.000 1.061 24 D HN 0.419 nan 8.370 nan 0.000 0.487 25 L N 1.848 122.933 121.223 -0.230 0.000 2.331 25 L HA 0.309 4.649 4.340 0.001 0.000 0.275 25 L C 0.897 177.605 176.870 -0.271 0.000 1.022 25 L CA -1.004 53.661 54.840 -0.292 0.000 0.812 25 L CB 1.756 43.618 42.059 -0.328 0.000 1.257 25 L HN 0.085 nan 8.230 nan 0.000 0.435 26 E N 1.814 121.754 120.200 -0.433 0.000 2.373 26 E HA -0.035 4.315 4.350 0.001 0.000 0.263 26 E C 0.699 176.954 176.600 -0.576 0.000 1.073 26 E CA -0.248 55.767 56.400 -0.641 0.000 0.894 26 E CB 1.020 29.848 29.700 -1.453 0.000 1.008 26 E HN 0.699 nan 8.360 nan 0.000 0.420 27 W N 2.918 124.023 121.300 -0.325 0.000 2.325 27 W HA -0.251 4.410 4.660 0.001 0.000 0.299 27 W C 1.188 177.697 176.519 -0.018 0.000 1.215 27 W CA 0.869 58.150 57.345 -0.106 0.000 1.244 27 W CB -0.876 28.575 29.460 -0.017 0.000 1.140 27 W HN 0.485 nan 8.180 nan 0.000 0.523 28 F N 0.993 120.303 119.950 -1.067 0.000 2.802 28 F HA 0.276 4.804 4.527 0.001 0.000 0.300 28 F C 1.500 177.069 175.800 -0.386 0.000 1.168 28 F CA 0.502 57.866 58.000 -1.060 0.000 1.433 28 F CB -1.055 37.059 39.000 -1.476 0.000 1.115 28 F HN -0.079 nan 8.300 nan 0.000 0.582 29 E N 0.319 120.326 120.200 -0.323 0.000 2.498 29 E HA -0.007 4.344 4.350 0.001 0.000 0.203 29 E C 1.749 178.347 176.600 -0.003 0.000 1.013 29 E CA 0.717 57.066 56.400 -0.086 0.000 0.927 29 E CB 0.131 29.758 29.700 -0.122 0.000 1.012 29 E HN 0.511 nan 8.360 nan 0.000 0.482 30 T N -0.757 113.791 114.554 -0.011 0.000 3.035 30 T HA -0.013 4.337 4.350 0.001 0.000 0.268 30 T C 1.721 176.467 174.700 0.076 0.000 1.109 30 T CA 0.422 62.546 62.100 0.039 0.000 1.119 30 T CB -0.030 68.889 68.868 0.086 0.000 0.900 30 T HN -0.008 nan 8.240 nan 0.000 0.503 31 R N 0.727 121.279 120.500 0.086 0.000 2.359 31 R HA 0.261 4.602 4.340 0.001 0.000 0.231 31 R C 0.145 176.490 176.300 0.075 0.000 0.913 31 R CA -0.161 55.987 56.100 0.080 0.000 1.075 31 R CB 0.250 30.599 30.300 0.081 0.000 1.087 31 R HN 0.398 nan 8.270 nan 0.000 0.515 32 K N 1.037 121.494 120.400 0.096 0.000 2.382 32 K HA 0.007 4.327 4.320 0.001 0.000 0.275 32 K C 0.729 177.386 176.600 0.094 0.000 1.009 32 K CA 0.491 56.837 56.287 0.099 0.000 0.970 32 K CB 0.866 33.460 32.500 0.157 0.000 0.934 32 K HN -0.036 nan 8.250 nan 0.000 0.479 33 K N 1.512 121.946 120.400 0.057 0.000 2.367 33 K HA 0.213 4.533 4.320 0.001 0.000 0.198 33 K C 0.158 176.775 176.600 0.028 0.000 1.132 33 K CA 0.380 56.695 56.287 0.047 0.000 0.941 33 K CB 0.547 33.065 32.500 0.030 0.000 1.052 33 K HN 0.384 nan 8.250 nan 0.000 0.507 34 I N 1.482 122.051 120.570 -0.003 0.000 2.382 34 I HA 0.440 4.610 4.170 0.001 0.000 0.285 34 I C -0.902 175.155 176.117 -0.100 0.000 1.007 34 I CA -0.667 60.610 61.300 -0.038 0.000 1.142 34 I CB 1.856 39.835 38.000 -0.035 0.000 1.289 34 I HN 0.037 nan 8.210 nan 0.000 0.453 35 A N 5.930 128.644 122.820 -0.178 0.000 2.601 35 A HA 0.804 5.124 4.320 0.001 0.000 0.291 35 A C -1.374 175.912 177.584 -0.496 0.000 1.075 35 A CA -0.779 51.015 52.037 -0.404 0.000 0.671 35 A CB 1.953 20.562 19.000 -0.652 0.000 1.277 35 A HN 0.661 nan 8.150 nan 0.000 0.417 36 R N 0.510 120.638 120.500 -0.620 0.000 2.513 36 R HA 0.753 5.093 4.340 0.001 0.000 0.301 36 R C -1.892 174.061 176.300 -0.578 0.000 0.968 36 R CA -0.312 55.525 56.100 -0.438 0.000 0.872 36 R CB 0.873 31.041 30.300 -0.221 0.000 1.177 36 R HN 0.602 nan 8.270 nan 0.000 0.444 37 F N 1.638 121.576 119.950 -0.020 0.000 2.611 37 F HA 0.483 5.010 4.527 0.001 0.000 0.324 37 F C -0.152 175.631 175.800 -0.027 0.000 1.061 37 F CA -1.064 56.923 58.000 -0.022 0.000 0.954 37 F CB 2.031 41.017 39.000 -0.022 0.000 1.301 37 F HN 0.251 nan 8.300 nan 0.000 0.482 38 K N 0.687 121.205 120.400 0.196 0.000 2.270 38 K HA 0.475 4.796 4.320 0.001 0.000 0.255 38 K C -0.403 176.239 176.600 0.070 0.000 0.936 38 K CA -0.565 55.777 56.287 0.090 0.000 0.809 38 K CB 1.598 34.132 32.500 0.057 0.000 1.131 38 K HN 0.780 nan 8.250 nan 0.000 0.427 39 T N 0.027 114.599 114.554 0.030 0.000 2.788 39 T HA 0.160 4.510 4.350 0.001 0.000 0.287 39 T C 1.210 175.921 174.700 0.018 0.000 1.007 39 T CA -0.442 61.666 62.100 0.013 0.000 1.005 39 T CB 1.216 70.075 68.868 -0.014 0.000 1.012 39 T HN 0.773 nan 8.240 nan 0.000 0.530 40 R N -0.009 120.509 120.500 0.030 0.000 2.120 40 R HA -0.084 4.257 4.340 0.001 0.000 0.234 40 R C 2.212 178.528 176.300 0.026 0.000 1.123 40 R CA 1.509 57.630 56.100 0.034 0.000 0.975 40 R CB -0.203 30.134 30.300 0.062 0.000 0.866 40 R HN 0.756 nan 8.270 nan 0.000 0.446 41 Q N -1.339 118.473 119.800 0.020 0.000 2.403 41 Q HA 0.122 4.463 4.340 0.001 0.000 0.203 41 Q C 0.545 176.545 176.000 0.001 0.000 0.932 41 Q CA 0.475 56.284 55.803 0.011 0.000 0.945 41 Q CB 1.069 29.812 28.738 0.008 0.000 1.045 41 Q HN 0.595 nan 8.270 nan 0.000 0.511 42 G N 1.116 109.916 108.800 -0.000 0.000 2.141 42 G HA2 -0.186 3.774 3.960 0.001 0.000 0.231 42 G HA3 -0.186 3.774 3.960 0.001 0.000 0.231 42 G C -0.170 174.721 174.900 -0.015 0.000 0.984 42 G CA -0.401 44.697 45.100 -0.003 0.000 0.660 42 G HN 0.011 nan 8.290 nan 0.000 0.525 43 K N 1.384 121.765 120.400 -0.031 0.000 2.218 43 K HA 0.370 4.691 4.320 0.001 0.000 0.276 43 K C -0.124 176.449 176.600 -0.044 0.000 1.022 43 K CA -0.459 55.793 56.287 -0.058 0.000 0.946 43 K CB 0.954 33.388 32.500 -0.110 0.000 1.000 43 K HN 0.245 nan 8.250 nan 0.000 0.468 44 D N 2.814 123.186 120.400 -0.047 0.000 2.304 44 D HA 0.305 4.945 4.640 0.001 0.000 0.250 44 D C 0.417 176.691 176.300 -0.044 0.000 1.107 44 D CA -0.194 53.789 54.000 -0.029 0.000 0.885 44 D CB 0.857 41.641 40.800 -0.028 0.000 1.192 44 D HN 0.393 nan 8.370 nan 0.000 0.436 45 I N -1.862 118.708 120.570 -0.000 0.000 2.769 45 I HA 0.778 4.948 4.170 0.001 0.000 0.298 45 I C -1.271 174.862 176.117 0.026 0.000 1.128 45 I CA -1.141 60.165 61.300 0.010 0.000 1.031 45 I CB 2.428 40.452 38.000 0.040 0.000 1.235 45 I HN 0.249 nan 8.210 nan 0.000 0.423 46 A N 5.991 128.820 122.820 0.015 0.000 2.359 46 A HA 0.858 5.178 4.320 0.001 0.000 0.303 46 A C -0.627 176.970 177.584 0.022 0.000 1.066 46 A CA -0.646 51.382 52.037 -0.016 0.000 0.730 46 A CB 1.027 20.008 19.000 -0.031 0.000 1.211 46 A HN 0.937 nan 8.150 nan 0.000 0.439 47 I N -0.799 119.780 120.570 0.015 0.000 2.412 47 I HA 0.777 4.947 4.170 0.001 0.000 0.296 47 I C -0.235 175.891 176.117 0.015 0.000 0.987 47 I CA -0.805 60.524 61.300 0.050 0.000 1.180 47 I CB 1.840 39.912 38.000 0.120 0.000 1.340 47 I HN 0.581 nan 8.210 nan 0.000 0.455 48 R N 6.568 127.082 120.500 0.024 0.000 2.547 48 R HA 0.482 4.823 4.340 0.001 0.000 0.280 48 R C -1.211 175.104 176.300 0.025 0.000 1.630 48 R CA -0.632 55.477 56.100 0.015 0.000 1.470 48 R CB 1.205 31.509 30.300 0.007 0.000 1.178 48 R HN 0.663 nan 8.270 nan 0.000 0.591 49 L N 3.039 124.282 121.223 0.034 0.000 2.455 49 L HA 0.184 4.525 4.340 0.001 0.000 0.272 49 L C 0.394 177.279 176.870 0.026 0.000 1.174 49 L CA 0.194 55.056 54.840 0.036 0.000 0.869 49 L CB 0.185 42.272 42.059 0.046 0.000 1.130 49 L HN 0.138 nan 8.230 nan 0.000 0.474 50 K N 2.467 122.881 120.400 0.023 0.000 2.182 50 K HA 0.206 4.527 4.320 0.001 0.000 0.262 50 K C -0.295 176.316 176.600 0.017 0.000 0.957 50 K CA -0.736 55.561 56.287 0.017 0.000 0.842 50 K CB 1.288 33.796 32.500 0.014 0.000 1.099 50 K HN 0.498 nan 8.250 nan 0.000 0.438 51 D N 0.371 120.780 120.400 0.015 0.000 2.686 51 D HA -0.202 4.438 4.640 0.001 0.000 0.235 51 D C -0.090 176.221 176.300 0.019 0.000 1.160 51 D CA 0.968 54.977 54.000 0.015 0.000 0.645 51 D CB -1.092 39.715 40.800 0.012 0.000 1.039 51 D HN 0.688 nan 8.370 nan 0.000 0.423 52 A N 0.462 123.295 122.820 0.023 0.000 2.466 52 A HA 0.393 4.714 4.320 0.001 0.000 0.238 52 A C -1.636 175.965 177.584 0.028 0.000 1.074 52 A CA -0.732 51.322 52.037 0.029 0.000 0.774 52 A CB 0.132 19.153 19.000 0.035 0.000 1.015 52 A HN 0.009 nan 8.150 nan 0.000 0.498 53 P HA 0.315 nan 4.420 nan 0.000 0.267 53 P C 0.972 178.292 177.300 0.033 0.000 1.205 53 P CA 0.442 63.561 63.100 0.031 0.000 0.765 53 P CB 0.514 32.235 31.700 0.035 0.000 0.828 54 K N 3.066 123.483 120.400 0.028 0.000 2.032 54 K HA -0.161 4.159 4.320 0.001 0.000 0.209 54 K C 1.922 178.538 176.600 0.027 0.000 1.048 54 K CA 1.928 58.230 56.287 0.025 0.000 0.927 54 K CB -1.723 30.789 32.500 0.020 0.000 0.712 54 K HN 0.473 nan 8.250 nan 0.000 0.441 55 L N -1.121 120.120 121.223 0.030 0.000 2.127 55 L HA 0.106 4.446 4.340 0.001 0.000 0.211 55 L C 1.479 178.382 176.870 0.054 0.000 1.089 55 L CA 0.878 55.736 54.840 0.031 0.000 0.757 55 L CB -0.666 41.418 42.059 0.042 0.000 0.899 55 L HN 0.830 nan 8.230 nan 0.000 0.434 56 G N -0.999 107.837 108.800 0.060 0.000 2.423 56 G HA2 -0.106 3.855 3.960 0.001 0.000 0.684 56 G HA3 -0.106 3.855 3.960 0.001 0.000 0.684 56 G C -0.832 174.109 174.900 0.068 0.000 1.309 56 G CA -1.019 44.126 45.100 0.075 0.000 0.950 56 G HN -0.031 nan 8.290 nan 0.000 0.587 57 L N 0.912 122.171 121.223 0.059 0.000 2.499 57 L HA 0.400 4.741 4.340 0.001 0.000 0.273 57 L C 1.016 177.915 176.870 0.049 0.000 1.195 57 L CA 0.027 54.891 54.840 0.041 0.000 0.882 57 L CB 0.677 42.745 42.059 0.015 0.000 1.133 57 L HN 0.548 nan 8.230 nan 0.000 0.483 58 S N 1.184 116.911 115.700 0.044 0.000 2.681 58 S HA 0.260 4.731 4.470 0.001 0.000 0.299 58 S C -0.402 174.219 174.600 0.034 0.000 1.113 58 S CA -0.683 57.547 58.200 0.052 0.000 1.013 58 S CB 1.666 64.899 63.200 0.055 0.000 1.076 58 S HN 0.524 nan 8.310 nan 0.000 0.534 59 Q N 0.689 120.510 119.800 0.036 0.000 2.262 59 Q HA 0.340 4.681 4.340 0.001 0.000 0.298 59 Q C 1.116 177.136 176.000 0.033 0.000 1.083 59 Q CA 1.624 57.444 55.803 0.028 0.000 0.962 59 Q CB -0.458 28.294 28.738 0.023 0.000 1.104 59 Q HN 1.009 nan 8.270 nan 0.000 0.376 60 G N 3.393 112.221 108.800 0.046 0.000 2.199 60 G HA2 -0.242 3.719 3.960 0.001 0.000 0.254 60 G HA3 -0.242 3.719 3.960 0.001 0.000 0.254 60 G C -0.402 174.504 174.900 0.011 0.000 0.982 60 G CA -0.042 45.083 45.100 0.042 0.000 0.632 60 G HN 0.685 nan 8.290 nan 0.000 0.529 61 D N 0.624 121.031 120.400 0.011 0.000 2.493 61 D HA 0.331 4.972 4.640 0.001 0.000 0.240 61 D C 0.972 177.264 176.300 -0.013 0.000 1.142 61 D CA 0.407 54.407 54.000 -0.001 0.000 0.872 61 D CB 0.523 41.328 40.800 0.008 0.000 1.173 61 D HN 0.397 nan 8.370 nan 0.000 0.467 62 I N 3.381 123.934 120.570 -0.028 0.000 2.325 62 I HA 0.062 4.233 4.170 0.001 0.000 0.291 62 I C 1.267 177.380 176.117 -0.007 0.000 1.019 62 I CA -0.334 60.942 61.300 -0.041 0.000 1.302 62 I CB 1.128 39.073 38.000 -0.092 0.000 1.401 62 I HN 0.253 nan 8.210 nan 0.000 0.485 63 L N 6.292 127.533 121.223 0.030 0.000 2.556 63 L HA 0.305 4.645 4.340 0.001 0.000 0.226 63 L C -0.143 176.823 176.870 0.160 0.000 1.089 63 L CA 0.328 55.216 54.840 0.080 0.000 0.864 63 L CB 0.236 42.349 42.059 0.089 0.000 1.067 63 L HN 0.442 nan 8.230 nan 0.000 0.477 64 F N 0.472 120.395 119.950 -0.045 0.000 2.615 64 F HA 0.475 5.003 4.527 0.001 0.000 0.312 64 F C -0.960 174.802 175.800 -0.062 0.000 1.119 64 F CA -0.903 57.075 58.000 -0.038 0.000 0.979 64 F CB 1.392 40.377 39.000 -0.023 0.000 1.266 64 F HN -0.323 nan 8.300 nan 0.000 0.444 65 K N 4.445 124.449 120.400 -0.659 0.000 2.695 65 K HA 0.626 4.946 4.320 0.001 0.000 0.255 65 K C -1.758 174.539 176.600 -0.506 0.000 1.016 65 K CA 0.045 56.074 56.287 -0.431 0.000 0.928 65 K CB 1.403 33.737 32.500 -0.276 0.000 1.235 65 K HN 0.834 nan 8.250 nan 0.000 0.467 66 E N 3.018 122.992 120.200 -0.375 0.000 2.281 66 E HA 0.543 4.894 4.350 0.001 0.000 0.266 66 E C 0.283 176.886 176.600 0.005 0.000 0.893 66 E CA 0.156 56.425 56.400 -0.218 0.000 0.798 66 E CB 0.946 30.481 29.700 -0.276 0.000 1.245 66 E HN 0.937 nan 8.360 nan 0.000 0.410 67 E N 1.439 121.657 120.200 0.030 0.000 3.357 67 E HA -0.382 3.969 4.350 0.001 0.000 0.416 67 E C 1.279 177.977 176.600 0.163 0.000 1.565 67 E CA 2.536 58.980 56.400 0.073 0.000 1.422 67 E CB -1.494 28.235 29.700 0.049 0.000 1.536 67 E HN 0.776 nan 8.360 nan 0.000 0.459 68 K N 1.473 121.950 120.400 0.129 0.000 2.444 68 K HA 0.333 4.653 4.320 0.001 0.000 0.193 68 K C 0.546 177.346 176.600 0.332 0.000 1.024 68 K CA 0.801 57.194 56.287 0.175 0.000 1.077 68 K CB 0.537 33.046 32.500 0.015 0.000 0.833 68 K HN 0.499 nan 8.250 nan 0.000 0.517 69 E N 0.592 120.940 120.200 0.247 0.000 2.194 69 E HA 0.295 4.645 4.350 0.001 0.000 0.284 69 E C -0.861 175.863 176.600 0.205 0.000 1.035 69 E CA 0.003 56.542 56.400 0.231 0.000 0.836 69 E CB 0.501 30.366 29.700 0.275 0.000 1.070 69 E HN 0.055 nan 8.360 nan 0.000 0.401 70 I N 4.946 125.599 120.570 0.139 0.000 2.509 70 I HA 0.392 4.562 4.170 0.001 0.000 0.293 70 I C -0.567 175.581 176.117 0.051 0.000 1.020 70 I CA -0.870 60.453 61.300 0.039 0.000 1.088 70 I CB 1.607 39.507 38.000 -0.167 0.000 1.267 70 I HN 0.411 nan 8.210 nan 0.000 0.430 71 I N 5.157 125.789 120.570 0.104 0.000 2.362 71 I HA 0.638 4.809 4.170 0.001 0.000 0.289 71 I C -0.067 176.028 176.117 -0.038 0.000 0.994 71 I CA -0.253 61.050 61.300 0.005 0.000 1.158 71 I CB 1.758 39.777 38.000 0.032 0.000 1.315 71 I HN 0.586 nan 8.210 nan 0.000 0.451 72 A N 5.622 128.367 122.820 -0.126 0.000 2.430 72 A HA 0.813 5.133 4.320 0.001 0.000 0.300 72 A C -0.830 176.763 177.584 0.016 0.000 1.124 72 A CA -0.604 51.389 52.037 -0.073 0.000 0.766 72 A CB 1.640 20.575 19.000 -0.109 0.000 1.328 72 A HN 0.370 nan 8.150 nan 0.000 0.424 73 V N 1.927 121.861 119.914 0.033 0.000 2.530 73 V HA 0.247 4.367 4.120 0.001 0.000 0.282 73 V C 0.074 176.215 176.094 0.079 0.000 1.048 73 V CA -0.226 62.084 62.300 0.017 0.000 0.997 73 V CB 0.925 32.731 31.823 -0.028 0.000 0.987 73 V HN 0.860 nan 8.190 nan 0.000 0.477 74 N N 4.608 123.325 118.700 0.030 0.000 2.392 74 N HA 0.482 5.223 4.740 0.001 0.000 0.283 74 N C -0.948 174.514 175.510 -0.081 0.000 1.003 74 N CA -0.479 52.539 53.050 -0.054 0.000 0.892 74 N CB 1.159 39.532 38.487 -0.190 0.000 1.193 74 N HN 0.582 nan 8.380 nan 0.000 0.487 75 I N 3.689 124.224 120.570 -0.059 0.000 2.315 75 I HA 0.249 4.419 4.170 0.001 0.000 0.291 75 I C 0.015 176.104 176.117 -0.047 0.000 1.006 75 I CA -0.806 60.464 61.300 -0.050 0.000 1.265 75 I CB 0.907 38.904 38.000 -0.004 0.000 1.387 75 I HN 0.352 nan 8.210 nan 0.000 0.475 76 L N 5.631 126.822 121.223 -0.054 0.000 2.397 76 L HA 0.164 4.505 4.340 0.001 0.000 0.271 76 L C 0.205 177.082 176.870 0.011 0.000 1.148 76 L CA -0.478 54.342 54.840 -0.034 0.000 0.825 76 L CB 0.106 42.138 42.059 -0.045 0.000 1.117 76 L HN 0.497 nan 8.230 nan 0.000 0.456 77 D N 1.156 121.562 120.400 0.011 0.000 2.478 77 D HA 0.200 4.841 4.640 0.001 0.000 0.234 77 D C 0.063 176.409 176.300 0.077 0.000 1.154 77 D CA 0.439 54.457 54.000 0.030 0.000 0.874 77 D CB 0.791 41.602 40.800 0.019 0.000 1.198 77 D HN 0.633 nan 8.370 nan 0.000 0.455 78 S N 0.152 115.906 115.700 0.091 0.000 2.671 78 S HA 0.389 4.860 4.470 0.001 0.000 0.277 78 S C -0.794 173.870 174.600 0.107 0.000 1.165 78 S CA -1.084 57.210 58.200 0.157 0.000 0.822 78 S CB 1.764 65.148 63.200 0.307 0.000 1.150 78 S HN 0.185 nan 8.310 nan 0.000 0.479 79 E N 0.977 121.270 120.200 0.154 0.000 2.217 79 E HA 0.417 4.767 4.350 0.001 0.000 0.279 79 E C -0.921 175.751 176.600 0.120 0.000 1.068 79 E CA -0.127 56.350 56.400 0.128 0.000 0.882 79 E CB 1.215 31.017 29.700 0.170 0.000 1.039 79 E HN 0.455 nan 8.360 nan 0.000 0.418 80 V N 5.168 125.126 119.914 0.073 0.000 2.487 80 V HA 0.331 4.452 4.120 0.001 0.000 0.298 80 V C 0.354 176.505 176.094 0.095 0.000 1.028 80 V CA -0.763 61.538 62.300 0.003 0.000 0.860 80 V CB 1.655 33.403 31.823 -0.125 0.000 0.991 80 V HN 0.523 nan 8.190 nan 0.000 0.427 81 I N 4.944 125.546 120.570 0.054 0.000 2.363 81 I HA 0.219 4.389 4.170 0.001 0.000 0.292 81 I C 0.320 176.449 176.117 0.021 0.000 1.075 81 I CA -0.057 61.299 61.300 0.094 0.000 1.333 81 I CB -0.034 38.030 38.000 0.106 0.000 1.415 81 I HN 0.564 nan 8.210 nan 0.000 0.502 82 H N 7.566 126.652 119.070 0.026 0.000 2.723 82 H HA 0.392 4.948 4.556 0.001 0.000 0.294 82 H C -0.216 175.152 175.328 0.066 0.000 1.079 82 H CA -0.402 55.668 56.048 0.037 0.000 1.411 82 H CB 1.244 31.014 29.762 0.013 0.000 1.439 82 H HN 0.433 nan 8.280 nan 0.000 0.474 83 I N 3.109 123.781 120.570 0.170 0.000 2.353 83 I HA 0.037 4.207 4.170 0.001 0.000 0.293 83 I C 0.200 176.442 176.117 0.208 0.000 0.992 83 I CA -0.431 60.980 61.300 0.184 0.000 1.268 83 I CB 1.468 39.596 38.000 0.212 0.000 1.387 83 I HN 0.426 nan 8.210 nan 0.000 0.478 84 Q N 5.837 125.739 119.800 0.171 0.000 2.413 84 Q HA 0.612 4.953 4.340 0.001 0.000 0.258 84 Q C -0.824 175.276 176.000 0.166 0.000 1.037 84 Q CA -0.471 55.431 55.803 0.165 0.000 0.764 84 Q CB 1.532 30.333 28.738 0.104 0.000 1.217 84 Q HN 0.739 nan 8.270 nan 0.000 0.490 85 A N 2.969 125.943 122.820 0.257 0.000 2.351 85 A HA 0.582 4.902 4.320 0.001 0.000 0.257 85 A C 0.617 178.237 177.584 0.061 0.000 1.087 85 A CA 0.305 52.477 52.037 0.226 0.000 0.798 85 A CB 0.447 19.691 19.000 0.408 0.000 1.033 85 A HN 0.863 nan 8.150 nan 0.000 0.488 86 K N 0.017 120.400 120.400 -0.029 0.000 2.355 86 K HA 0.503 4.824 4.320 0.001 0.000 0.198 86 K C 0.501 176.931 176.600 -0.282 0.000 1.039 86 K CA 1.106 57.290 56.287 -0.172 0.000 1.075 86 K CB -0.330 32.120 32.500 -0.083 0.000 0.870 86 K HN 1.876 nan 8.250 nan 0.000 0.540 87 S N -2.419 113.184 115.700 -0.162 0.000 2.611 87 S HA 0.391 4.862 4.470 0.001 0.000 0.268 87 S C 0.782 175.536 174.600 0.258 0.000 1.156 87 S CA 0.056 58.222 58.200 -0.058 0.000 0.817 87 S CB 1.275 64.469 63.200 -0.009 0.000 1.122 87 S HN 0.079 nan 8.310 nan 0.000 0.466 88 V N 1.461 121.579 119.914 0.340 0.000 2.343 88 V HA -0.092 4.028 4.120 0.001 0.000 0.247 88 V C 3.064 179.260 176.094 0.169 0.000 1.051 88 V CA 2.553 65.041 62.300 0.315 0.000 1.036 88 V CB -1.639 30.315 31.823 0.218 0.000 0.654 88 V HN 1.034 nan 8.190 nan 0.000 0.451 89 A N -0.605 122.281 122.820 0.110 0.000 1.940 89 A HA -0.294 4.026 4.320 0.001 0.000 0.219 89 A C 2.297 179.917 177.584 0.059 0.000 1.176 89 A CA 2.153 54.226 52.037 0.060 0.000 0.631 89 A CB -0.477 18.545 19.000 0.037 0.000 0.814 89 A HN 0.619 nan 8.150 nan 0.000 0.446 90 E N -0.416 119.833 120.200 0.081 0.000 2.107 90 E HA -0.084 4.266 4.350 0.001 0.000 0.191 90 E C 1.930 178.581 176.600 0.086 0.000 0.982 90 E CA 1.017 57.463 56.400 0.076 0.000 0.809 90 E CB -0.073 29.672 29.700 0.075 0.000 0.756 90 E HN 0.339 nan 8.360 nan 0.000 0.459 91 V N 1.471 121.475 119.914 0.151 0.000 2.282 91 V HA -0.343 3.777 4.120 0.001 0.000 0.249 91 V C 2.449 178.525 176.094 -0.030 0.000 1.057 91 V CA 2.013 64.367 62.300 0.089 0.000 1.032 91 V CB -0.886 31.068 31.823 0.217 0.000 0.645 91 V HN 0.410 nan 8.190 nan 0.000 0.447 92 A N -0.158 122.674 122.820 0.020 0.000 1.865 92 A HA -0.284 4.036 4.320 0.001 0.000 0.217 92 A C 2.480 180.072 177.584 0.014 0.000 1.191 92 A CA 2.693 54.730 52.037 0.001 0.000 0.623 92 A CB -0.685 18.313 19.000 -0.002 0.000 0.826 92 A HN 0.397 nan 8.150 nan 0.000 0.444 93 K N -0.351 120.062 120.400 0.022 0.000 2.026 93 K HA -0.077 4.243 4.320 0.001 0.000 0.208 93 K C 1.937 178.567 176.600 0.051 0.000 1.048 93 K CA 1.525 57.843 56.287 0.052 0.000 0.929 93 K CB -0.918 31.604 32.500 0.037 0.000 0.713 93 K HN 0.579 nan 8.250 nan 0.000 0.439 94 I N 0.256 120.823 120.570 -0.006 0.000 2.127 94 I HA -0.335 3.835 4.170 0.001 0.000 0.241 94 I C 2.668 178.721 176.117 -0.107 0.000 1.075 94 I CA 1.857 63.123 61.300 -0.056 0.000 1.334 94 I CB -0.392 37.558 38.000 -0.084 0.000 1.040 94 I HN 0.348 nan 8.210 nan 0.000 0.405 95 C N -0.629 118.574 119.300 -0.162 0.000 2.435 95 C HA -0.173 4.287 4.460 0.001 0.000 0.279 95 C C 2.744 177.699 174.990 -0.059 0.000 1.321 95 C CA 0.185 59.093 59.018 -0.183 0.000 1.752 95 C CB -1.069 26.523 27.740 -0.248 0.000 1.959 95 C HN 0.511 nan 8.230 nan 0.000 0.500 96 Y N 2.185 122.417 120.300 -0.114 0.000 2.145 96 Y HA -0.148 4.403 4.550 0.001 0.000 0.286 96 Y C 2.473 178.322 175.900 -0.086 0.000 1.145 96 Y CA 1.759 59.809 58.100 -0.084 0.000 1.148 96 Y CB -0.481 37.942 38.460 -0.061 0.000 0.981 96 Y HN 0.368 nan 8.280 nan 0.000 0.507 97 E N -0.098 120.046 120.200 -0.093 0.000 2.106 97 E HA -0.180 4.170 4.350 0.001 0.000 0.192 97 E C 2.311 178.796 176.600 -0.192 0.000 0.984 97 E CA 1.570 57.867 56.400 -0.172 0.000 0.806 97 E CB -0.207 29.462 29.700 -0.051 0.000 0.750 97 E HN 0.554 nan 8.360 nan 0.000 0.458 98 I N 0.840 121.321 120.570 -0.148 0.000 2.286 98 I HA -0.138 4.033 4.170 0.001 0.000 0.245 98 I C 2.585 178.605 176.117 -0.162 0.000 1.104 98 I CA 1.018 62.237 61.300 -0.136 0.000 1.397 98 I CB -0.501 37.431 38.000 -0.113 0.000 1.072 98 I HN 0.111 nan 8.210 nan 0.000 0.417 99 G N 0.630 109.322 108.800 -0.181 0.000 2.442 99 G HA2 -0.325 3.635 3.960 0.001 0.000 0.219 99 G HA3 -0.325 3.635 3.960 0.001 0.000 0.219 99 G C 1.392 176.116 174.900 -0.294 0.000 1.141 99 G CA 1.190 46.186 45.100 -0.173 0.000 0.763 99 G HN 0.343 nan 8.290 nan 0.000 0.554 100 N N -0.459 117.993 118.700 -0.413 0.000 2.244 100 N HA -0.089 4.651 4.740 0.001 0.000 0.183 100 N C 2.396 177.582 175.510 -0.539 0.000 1.016 100 N CA 0.772 53.521 53.050 -0.502 0.000 0.866 100 N CB 0.011 38.193 38.487 -0.508 0.000 0.980 100 N HN 0.118 nan 8.380 nan 0.000 0.430 101 R N -0.893 119.388 120.500 -0.366 0.000 2.276 101 R HA 0.073 4.413 4.340 0.001 0.000 0.203 101 R C -0.118 176.065 176.300 -0.195 0.000 1.017 101 R CA 0.545 56.490 56.100 -0.259 0.000 1.010 101 R CB -1.476 28.739 30.300 -0.141 0.000 0.900 101 R HN 0.616 nan 8.270 nan 0.000 0.469 102 H N -2.031 116.997 119.070 -0.070 0.000 2.791 102 H HA -0.193 4.363 4.556 0.001 0.000 0.302 102 H C 0.111 175.428 175.328 -0.020 0.000 1.198 102 H CA 0.079 56.099 56.048 -0.045 0.000 1.145 102 H CB -1.649 28.094 29.762 -0.032 0.000 1.385 102 H HN 0.564 nan 8.280 nan 0.000 0.409 103 A N 0.631 123.477 122.820 0.042 0.000 2.304 103 A HA 0.782 5.102 4.320 0.001 0.000 0.301 103 A C 0.752 178.353 177.584 0.028 0.000 1.132 103 A CA -0.044 52.017 52.037 0.039 0.000 0.819 103 A CB 0.665 19.660 19.000 -0.009 0.000 1.094 103 A HN 0.634 nan 8.150 nan 0.000 0.492 104 A N 0.637 123.492 122.820 0.058 0.000 2.483 104 A HA 0.489 4.809 4.320 0.001 0.000 0.238 104 A C -0.393 177.177 177.584 -0.023 0.000 1.070 104 A CA 0.248 52.298 52.037 0.022 0.000 0.770 104 A CB -0.028 19.045 19.000 0.122 0.000 1.008 104 A HN 1.541 nan 8.150 nan 0.000 0.497 105 L N 1.700 122.844 121.223 -0.132 0.000 2.455 105 L HA 0.691 5.031 4.340 0.001 0.000 0.264 105 L C -1.577 175.146 176.870 -0.246 0.000 0.968 105 L CA -0.231 54.556 54.840 -0.088 0.000 0.827 105 L CB 1.633 43.605 42.059 -0.144 0.000 1.317 105 L HN 0.676 nan 8.230 nan 0.000 0.407 106 Y N 2.902 123.134 120.300 -0.113 0.000 2.477 106 Y HA 0.527 5.078 4.550 0.000 0.000 0.347 106 Y C -0.842 175.028 175.900 -0.049 0.000 0.981 106 Y CA -0.757 57.278 58.100 -0.109 0.000 1.033 106 Y CB 1.729 40.139 38.460 -0.084 0.000 1.245 106 Y HN 0.404 nan 8.280 nan 0.000 0.455 107 Y N 1.359 121.780 120.300 0.202 0.000 2.597 107 Y HA 0.286 4.837 4.550 0.001 0.000 0.336 107 Y C 0.993 176.859 175.900 -0.057 0.000 1.216 107 Y CA 0.326 58.440 58.100 0.024 0.000 1.463 107 Y CB 0.220 38.675 38.460 -0.009 0.000 1.303 107 Y HN 0.732 nan 8.280 nan 0.000 0.576 108 G N 0.831 109.592 108.800 -0.066 0.000 2.606 108 G HA2 0.414 4.375 3.960 0.001 0.000 0.262 108 G HA3 0.414 4.375 3.960 0.001 0.000 0.262 108 G C 0.806 175.678 174.900 -0.047 0.000 1.394 108 G CA 0.072 45.134 45.100 -0.064 0.000 1.044 108 G HN 0.650 nan 8.290 nan 0.000 0.553 109 E N -1.457 118.728 120.200 -0.025 0.000 2.285 109 E HA 0.249 4.599 4.350 0.001 0.000 0.194 109 E C 1.490 178.062 176.600 -0.046 0.000 0.997 109 E CA 1.320 57.709 56.400 -0.018 0.000 0.845 109 E CB -0.280 29.424 29.700 0.007 0.000 0.782 109 E HN 0.945 nan 8.360 nan 0.000 0.491 110 S N -2.371 113.286 115.700 -0.072 0.000 2.732 110 S HA 0.373 4.843 4.470 0.001 0.000 0.293 110 S C 0.841 175.338 174.600 -0.170 0.000 1.159 110 S CA -0.086 58.067 58.200 -0.077 0.000 0.847 110 S CB 1.331 64.531 63.200 0.001 0.000 1.169 110 S HN 0.155 nan 8.310 nan 0.000 0.501 111 Q N -0.604 119.087 119.800 -0.183 0.000 2.152 111 Q HA -0.077 4.264 4.340 0.001 0.000 0.206 111 Q C 0.388 176.077 176.000 -0.518 0.000 0.985 111 Q CA 1.907 57.477 55.803 -0.388 0.000 0.863 111 Q CB -0.350 28.072 28.738 -0.527 0.000 0.904 111 Q HN 0.782 nan 8.270 nan 0.000 0.422 112 F N -0.206 119.703 119.950 -0.067 0.000 2.653 112 F HA 0.232 4.759 4.527 -0.000 0.000 0.304 112 F C 0.104 175.887 175.800 -0.028 0.000 1.092 112 F CA -0.195 57.836 58.000 0.052 0.000 1.279 112 F CB 0.748 39.803 39.000 0.092 0.000 1.044 112 F HN -0.177 nan 8.300 nan 0.000 0.564 113 E N 0.468 120.547 120.200 -0.203 0.000 2.166 113 E HA 0.525 4.876 4.350 0.001 0.000 0.275 113 E C -1.123 175.101 176.600 -0.627 0.000 0.941 113 E CA -0.481 55.809 56.400 -0.184 0.000 0.784 113 E CB 1.663 31.327 29.700 -0.061 0.000 1.115 113 E HN -0.015 nan 8.360 nan 0.000 0.399 114 F N 1.013 121.012 119.950 0.082 0.000 2.613 114 F HA 0.466 4.994 4.527 0.001 0.000 0.314 114 F C -0.203 175.573 175.800 -0.039 0.000 1.075 114 F CA -1.005 57.013 58.000 0.031 0.000 0.945 114 F CB 1.850 40.859 39.000 0.014 0.000 1.310 114 F HN 0.086 nan 8.300 nan 0.000 0.467 115 K N 0.572 121.033 120.400 0.101 0.000 2.378 115 K HA 0.698 5.019 4.320 0.001 0.000 0.252 115 K C -1.101 175.483 176.600 -0.027 0.000 0.931 115 K CA -0.873 55.342 56.287 -0.119 0.000 0.794 115 K CB 2.484 34.770 32.500 -0.355 0.000 1.181 115 K HN 0.603 nan 8.250 nan 0.000 0.425 116 T N 2.192 116.687 114.554 -0.100 0.000 2.933 116 T HA 0.448 4.798 4.350 0.001 0.000 0.305 116 T C -2.841 171.752 174.700 -0.177 0.000 1.092 116 T CA -2.297 59.752 62.100 -0.086 0.000 1.008 116 T CB 1.446 70.296 68.868 -0.029 0.000 1.102 116 T HN 0.150 nan 8.240 nan 0.000 0.469 117 P HA 0.148 nan 4.420 nan 0.000 0.266 117 P C -0.763 176.517 177.300 -0.033 0.000 1.195 117 P CA -0.159 62.765 63.100 -0.294 0.000 0.768 117 P CB 0.048 31.470 31.700 -0.462 0.000 0.838 118 F N 4.006 123.923 119.950 -0.056 0.000 2.541 118 F HA 0.099 4.626 4.527 0.001 0.000 0.378 118 F C 0.525 176.347 175.800 0.038 0.000 1.068 118 F CA 0.293 58.295 58.000 0.003 0.000 1.199 118 F CB 0.211 39.226 39.000 0.025 0.000 1.091 118 F HN 0.334 nan 8.300 nan 0.000 0.555 119 E N 4.504 124.301 120.200 -0.670 0.000 2.343 119 E HA 0.163 4.513 4.350 0.001 0.000 0.278 119 E C -0.378 175.864 176.600 -0.597 0.000 0.910 119 E CA -0.965 54.950 56.400 -0.807 0.000 0.757 119 E CB 1.736 31.240 29.700 -0.327 0.000 1.218 119 E HN 0.690 nan 8.360 nan 0.000 0.435 120 K N 1.079 121.169 120.400 -0.517 0.000 2.103 120 K HA -0.068 4.253 4.320 0.001 0.000 0.207 120 K C -0.955 175.603 176.600 -0.071 0.000 1.048 120 K CA 1.435 57.625 56.287 -0.161 0.000 0.930 120 K CB -1.037 31.431 32.500 -0.053 0.000 0.716 120 K HN 0.235 nan 8.250 nan 0.000 0.444 121 P HA -0.158 nan 4.420 nan 0.000 0.215 121 P C 0.981 178.257 177.300 -0.040 0.000 1.153 121 P CA 1.609 64.676 63.100 -0.055 0.000 0.853 121 P CB -0.209 31.453 31.700 -0.063 0.000 0.788 122 T N 0.485 115.007 114.554 -0.053 0.000 2.821 122 T HA -0.115 4.235 4.350 0.001 0.000 0.267 122 T C 1.851 176.562 174.700 0.018 0.000 1.046 122 T CA 0.902 62.987 62.100 -0.025 0.000 1.139 122 T CB -0.845 68.006 68.868 -0.030 0.000 0.871 122 T HN -0.015 nan 8.240 nan 0.000 0.454 123 L N 1.552 122.806 121.223 0.052 0.000 2.027 123 L HA 0.127 4.467 4.340 0.001 0.000 0.206 123 L C 2.656 179.567 176.870 0.068 0.000 1.074 123 L CA 1.794 56.698 54.840 0.107 0.000 0.745 123 L CB -1.168 41.024 42.059 0.223 0.000 0.898 123 L HN 0.226 nan 8.230 nan 0.000 0.433 124 A N -0.505 122.343 122.820 0.047 0.000 1.883 124 A HA -0.247 4.074 4.320 0.001 0.000 0.217 124 A C 2.273 179.869 177.584 0.019 0.000 1.186 124 A CA 2.065 54.120 52.037 0.030 0.000 0.624 124 A CB -1.188 17.822 19.000 0.016 0.000 0.822 124 A HN 0.502 nan 8.150 nan 0.000 0.444 125 L N -0.227 121.001 121.223 0.008 0.000 2.013 125 L HA -0.189 4.151 4.340 0.001 0.000 0.212 125 L C 2.294 179.170 176.870 0.011 0.000 1.073 125 L CA 2.070 56.910 54.840 0.000 0.000 0.753 125 L CB -0.491 41.559 42.059 -0.016 0.000 0.890 125 L HN 0.413 nan 8.230 nan 0.000 0.432 126 L N -0.789 120.447 121.223 0.021 0.000 2.141 126 L HA -0.112 4.228 4.340 0.001 0.000 0.209 126 L C 2.613 179.502 176.870 0.032 0.000 1.094 126 L CA 0.769 55.626 54.840 0.029 0.000 0.763 126 L CB -0.712 41.373 42.059 0.042 0.000 0.908 126 L HN 0.306 nan 8.230 nan 0.000 0.437 127 E N 0.390 120.610 120.200 0.034 0.000 2.047 127 E HA -0.235 4.115 4.350 0.001 0.000 0.191 127 E C 2.020 178.634 176.600 0.022 0.000 0.987 127 E CA 0.831 57.249 56.400 0.030 0.000 0.799 127 E CB -0.242 29.477 29.700 0.033 0.000 0.752 127 E HN 0.365 nan 8.360 nan 0.000 0.449 128 K N 0.971 121.383 120.400 0.019 0.000 2.218 128 K HA -0.139 4.181 4.320 0.001 0.000 0.205 128 K C 1.793 178.401 176.600 0.014 0.000 1.046 128 K CA 0.942 57.237 56.287 0.014 0.000 0.933 128 K CB -0.036 32.470 32.500 0.010 0.000 0.728 128 K HN 0.115 nan 8.250 nan 0.000 0.454 129 L N -0.808 120.426 121.223 0.017 0.000 2.640 129 L HA 0.231 4.572 4.340 0.001 0.000 0.230 129 L C 1.008 177.890 176.870 0.020 0.000 1.123 129 L CA 0.230 55.081 54.840 0.018 0.000 0.900 129 L CB 0.358 42.428 42.059 0.020 0.000 1.146 129 L HN 0.320 nan 8.230 nan 0.000 0.484 130 G N 1.081 109.893 108.800 0.020 0.000 2.198 130 G HA2 -0.248 3.712 3.960 0.001 0.000 0.260 130 G HA3 -0.248 3.712 3.960 0.001 0.000 0.260 130 G C 0.143 175.058 174.900 0.025 0.000 1.025 130 G CA 0.131 45.243 45.100 0.020 0.000 0.769 130 G HN 0.146 nan 8.290 nan 0.000 0.507 131 V N 0.773 120.706 119.914 0.032 0.000 2.498 131 V HA 0.295 4.415 4.120 0.001 0.000 0.279 131 V C 1.018 177.141 176.094 0.048 0.000 1.048 131 V CA -0.124 62.202 62.300 0.043 0.000 0.967 131 V CB 1.737 33.589 31.823 0.049 0.000 0.988 131 V HN 0.580 nan 8.190 nan 0.000 0.473 132 Q N 4.954 124.784 119.800 0.050 0.000 2.274 132 Q HA 0.194 4.535 4.340 0.001 0.000 0.280 132 Q C -0.155 175.887 176.000 0.069 0.000 1.047 132 Q CA 0.229 56.062 55.803 0.050 0.000 0.907 132 Q CB 0.372 29.135 28.738 0.043 0.000 1.171 132 Q HN 0.997 nan 8.270 nan 0.000 0.381 133 N N 1.996 120.734 118.700 0.063 0.000 2.708 133 N HA 0.539 5.280 4.740 0.001 0.000 0.257 133 N C -1.876 173.672 175.510 0.063 0.000 1.373 133 N CA -1.120 51.978 53.050 0.080 0.000 0.843 133 N CB 1.587 40.126 38.487 0.086 0.000 1.503 133 N HN 0.543 nan 8.380 nan 0.000 0.504 134 R N 1.054 121.603 120.500 0.080 0.000 2.548 134 R HA 0.495 4.836 4.340 0.001 0.000 0.280 134 R C -1.988 174.351 176.300 0.065 0.000 1.061 134 R CA -0.773 55.352 56.100 0.042 0.000 0.915 134 R CB 1.824 32.128 30.300 0.006 0.000 1.210 134 R HN 0.461 nan 8.270 nan 0.000 0.442 135 V N 6.297 126.216 119.914 0.009 0.000 2.406 135 V HA 0.423 4.543 4.120 0.001 0.000 0.272 135 V C -0.104 175.972 176.094 -0.029 0.000 1.043 135 V CA -0.282 62.014 62.300 -0.006 0.000 0.915 135 V CB 1.035 32.775 31.823 -0.139 0.000 0.988 135 V HN 0.606 nan 8.190 nan 0.000 0.466 136 L N 3.246 124.487 121.223 0.029 0.000 2.350 136 L HA 0.561 4.901 4.340 0.001 0.000 0.260 136 L C 0.111 176.999 176.870 0.029 0.000 1.015 136 L CA -0.519 54.305 54.840 -0.027 0.000 0.821 136 L CB 2.392 44.351 42.059 -0.166 0.000 1.370 136 L HN 0.565 nan 8.230 nan 0.000 0.416 137 S N 1.021 116.722 115.700 0.003 0.000 2.474 137 S HA 0.661 5.132 4.470 0.001 0.000 0.276 137 S C -0.385 174.236 174.600 0.035 0.000 1.227 137 S CA -0.109 58.106 58.200 0.025 0.000 1.050 137 S CB 0.058 63.264 63.200 0.010 0.000 0.939 137 S HN 0.720 nan 8.310 nan 0.000 0.490 138 S N 4.048 119.781 115.700 0.055 0.000 2.661 138 S HA 0.498 4.968 4.470 0.001 0.000 0.268 138 S C -1.469 173.131 174.600 0.000 0.000 1.162 138 S CA -1.084 57.145 58.200 0.049 0.000 0.817 138 S CB 1.031 64.314 63.200 0.138 0.000 1.141 138 S HN 0.705 nan 8.310 nan 0.000 0.477 139 K N 0.920 121.308 120.400 -0.019 0.000 2.211 139 K HA 0.473 4.793 4.320 0.001 0.000 0.275 139 K C -1.140 175.375 176.600 -0.141 0.000 1.024 139 K CA -0.633 55.624 56.287 -0.051 0.000 0.887 139 K CB 0.473 32.958 32.500 -0.026 0.000 1.084 139 K HN 0.649 nan 8.250 nan 0.000 0.463 140 L N 4.461 125.551 121.223 -0.221 0.000 2.358 140 L HA 0.136 4.476 4.340 0.001 0.000 0.274 140 L C 0.012 176.790 176.870 -0.153 0.000 1.136 140 L CA -0.631 53.919 54.840 -0.483 0.000 0.970 140 L CB 0.364 41.870 42.059 -0.923 0.000 1.314 140 L HN 0.548 nan 8.230 nan 0.000 0.427 141 D N 0.810 121.192 120.400 -0.031 0.000 2.383 141 D HA 0.041 4.682 4.640 0.001 0.000 0.252 141 D C 1.124 177.587 176.300 0.272 0.000 1.166 141 D CA 0.192 54.256 54.000 0.107 0.000 0.879 141 D CB 1.526 42.372 40.800 0.078 0.000 1.164 141 D HN 0.301 nan 8.370 nan 0.000 0.462 142 S N 3.204 119.060 115.700 0.259 0.000 2.419 142 S HA -0.233 4.237 4.470 0.001 0.000 0.235 142 S C 1.678 176.386 174.600 0.180 0.000 1.019 142 S CA 1.229 59.587 58.200 0.264 0.000 0.982 142 S CB -0.136 63.166 63.200 0.170 0.000 0.789 142 S HN 0.694 nan 8.310 nan 0.000 0.490 143 K N 1.084 121.575 120.400 0.152 0.000 2.362 143 K HA -0.005 4.315 4.320 0.001 0.000 0.200 143 K C 1.085 177.775 176.600 0.150 0.000 1.046 143 K CA 1.297 57.654 56.287 0.118 0.000 0.952 143 K CB -0.081 32.471 32.500 0.086 0.000 0.753 143 K HN 0.139 nan 8.250 nan 0.000 0.466 144 E N 0.920 121.251 120.200 0.218 0.000 2.479 144 E HA 0.101 4.452 4.350 0.001 0.000 0.193 144 E C -0.129 176.595 176.600 0.207 0.000 1.049 144 E CA -0.140 56.434 56.400 0.290 0.000 0.870 144 E CB 0.359 30.247 29.700 0.312 0.000 0.944 144 E HN 0.205 nan 8.360 nan 0.000 0.492 145 R N 0.657 121.148 120.500 -0.016 0.000 2.590 145 R HA 0.143 4.483 4.340 0.001 0.000 0.274 145 R C -0.710 175.422 176.300 -0.280 0.000 1.061 145 R CA -0.397 55.404 56.100 -0.498 0.000 1.081 145 R CB 0.317 30.277 30.300 -0.567 0.000 0.984 145 R HN -0.024 nan 8.270 nan 0.000 0.448 146 L N 3.573 124.550 121.223 -0.410 0.000 2.319 146 L HA 0.159 4.499 4.340 0.001 0.000 0.280 146 L C 0.471 177.243 176.870 -0.162 0.000 1.099 146 L CA 0.335 55.010 54.840 -0.275 0.000 0.828 146 L CB 1.356 43.203 42.059 -0.353 0.000 1.150 146 L HN 0.746 nan 8.230 nan 0.000 0.442 147 T N 0.646 115.161 114.554 -0.066 0.000 2.913 147 T HA 0.464 4.814 4.350 0.001 0.000 0.297 147 T C -0.110 174.571 174.700 -0.030 0.000 1.029 147 T CA -0.742 61.336 62.100 -0.037 0.000 1.104 147 T CB 1.470 70.338 68.868 0.000 0.000 0.964 147 T HN 0.418 nan 8.240 nan 0.000 0.532 148 V N 1.897 121.798 119.914 -0.022 0.000 2.448 148 V HA 0.722 4.843 4.120 0.001 0.000 0.295 148 V C -0.431 175.661 176.094 -0.004 0.000 1.025 148 V CA -0.329 61.965 62.300 -0.009 0.000 0.859 148 V CB 1.525 33.345 31.823 -0.005 0.000 0.988 148 V HN 1.174 nan 8.190 nan 0.000 0.431 149 S N 0.000 115.702 115.700 0.003 0.000 2.498 149 S HA 0.000 4.470 4.470 0.001 0.000 0.327 149 S CA 0.000 58.202 58.200 0.004 0.000 1.107 149 S CB 0.000 63.206 63.200 0.009 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517