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_D 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 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.341 55.300 0.068 0.000 0.988 1 M CB 0.000 32.630 32.600 0.049 0.000 1.302 2 I N 0.689 121.294 120.570 0.058 0.000 2.577 2 I HA 0.899 5.068 4.170 -0.001 0.000 0.305 2 I C -0.075 176.081 176.117 0.066 0.000 0.986 2 I CA -1.326 60.009 61.300 0.060 0.000 1.189 2 I CB 0.735 38.755 38.000 0.032 0.000 1.355 2 I HN 0.904 nan 8.210 nan 0.000 0.476 3 I N 3.652 124.273 120.570 0.086 0.000 2.371 3 I HA 0.531 4.701 4.170 -0.001 0.000 0.290 3 I C 1.211 177.361 176.117 0.054 0.000 1.028 3 I CA 0.576 61.924 61.300 0.079 0.000 1.345 3 I CB 1.537 39.610 38.000 0.122 0.000 1.407 3 I HN 0.923 nan 8.210 nan 0.000 0.501 4 E N 4.588 124.806 120.200 0.031 0.000 2.514 4 E HA 0.437 4.786 4.350 -0.001 0.000 0.215 4 E C 0.885 177.497 176.600 0.019 0.000 0.946 4 E CA 0.407 56.821 56.400 0.023 0.000 1.038 4 E CB 0.621 30.329 29.700 0.012 0.000 1.069 4 E HN 0.657 nan 8.360 nan 0.000 0.503 5 R N 0.287 120.795 120.500 0.013 0.000 2.604 5 R HA 0.736 5.076 4.340 -0.001 0.000 0.281 5 R C -0.457 175.846 176.300 0.006 0.000 1.020 5 R CA -0.597 55.506 56.100 0.006 0.000 0.899 5 R CB 0.236 30.532 30.300 -0.007 0.000 1.205 5 R HN 0.270 nan 8.270 nan 0.000 0.450 6 L N 1.795 123.024 121.223 0.009 0.000 2.439 6 L HA 0.354 4.694 4.340 -0.001 0.000 0.269 6 L C 0.275 177.138 176.870 -0.011 0.000 1.179 6 L CA -0.520 54.323 54.840 0.006 0.000 0.828 6 L CB 1.696 43.761 42.059 0.010 0.000 1.106 6 L HN 0.558 nan 8.230 nan 0.000 0.467 7 V N 1.837 121.739 119.914 -0.019 0.000 2.843 7 V HA 0.365 4.485 4.120 -0.001 0.000 0.366 7 V C 0.762 176.833 176.094 -0.039 0.000 1.283 7 V CA 0.304 62.583 62.300 -0.036 0.000 1.303 7 V CB -0.478 31.312 31.823 -0.055 0.000 1.418 7 V HN 1.158 nan 8.190 nan 0.000 0.598 8 G N 1.170 109.955 108.800 -0.026 0.000 2.584 8 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.229 8 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.229 8 G C -0.501 174.381 174.900 -0.030 0.000 1.320 8 G CA 0.129 45.213 45.100 -0.027 0.000 0.891 8 G HN 0.590 nan 8.290 nan 0.000 0.573 9 N N -0.763 117.916 118.700 -0.034 0.000 2.357 9 N HA 0.446 5.185 4.740 -0.001 0.000 0.284 9 N C 1.570 177.053 175.510 -0.045 0.000 1.236 9 N CA -0.495 52.537 53.050 -0.029 0.000 0.774 9 N CB 1.722 40.203 38.487 -0.011 0.000 1.534 9 N HN 0.469 nan 8.380 nan 0.000 0.478 10 L N 1.704 122.903 121.223 -0.040 0.000 2.265 10 L HA -0.135 4.205 4.340 -0.001 0.000 0.215 10 L C 2.572 179.435 176.870 -0.011 0.000 1.117 10 L CA 0.942 55.759 54.840 -0.039 0.000 0.782 10 L CB -0.405 41.648 42.059 -0.010 0.000 0.914 10 L HN 0.576 nan 8.230 nan 0.000 0.441 11 R N 1.609 122.107 120.500 -0.003 0.000 2.075 11 R HA -0.172 4.168 4.340 -0.001 0.000 0.230 11 R C 0.826 177.128 176.300 0.004 0.000 1.140 11 R CA 1.726 57.830 56.100 0.005 0.000 0.928 11 R CB -1.020 29.284 30.300 0.006 0.000 0.834 11 R HN 0.359 nan 8.270 nan 0.000 0.429 12 D N 2.652 123.051 120.400 -0.002 0.000 2.817 12 D HA 0.108 4.748 4.640 -0.001 0.000 0.226 12 D C 0.748 177.047 176.300 -0.002 0.000 1.080 12 D CA 0.569 54.568 54.000 -0.001 0.000 1.114 12 D CB -0.811 39.987 40.800 -0.003 0.000 1.159 12 D HN 0.475 nan 8.370 nan 0.000 0.449 13 L N 0.707 121.935 121.223 0.008 0.000 2.788 13 L HA -0.065 4.275 4.340 -0.001 0.000 0.337 13 L C 0.948 177.842 176.870 0.040 0.000 1.269 13 L CA 0.776 55.630 54.840 0.024 0.000 0.842 13 L CB -1.568 40.514 42.059 0.038 0.000 1.070 13 L HN 0.745 nan 8.230 nan 0.000 0.559 14 N N -0.802 117.950 118.700 0.087 0.000 2.556 14 N HA -0.097 4.643 4.740 -0.001 0.000 0.276 14 N C -2.211 173.386 175.510 0.146 0.000 1.259 14 N CA 0.532 53.663 53.050 0.135 0.000 0.654 14 N CB -1.073 37.412 38.487 -0.004 0.000 0.889 14 N HN 0.793 nan 8.380 nan 0.000 0.547 15 P HA 0.004 nan 4.420 nan 0.000 0.225 15 P C -0.106 177.277 177.300 0.139 0.000 1.156 15 P CA 0.338 63.508 63.100 0.117 0.000 0.787 15 P CB 0.306 32.053 31.700 0.078 0.000 0.802 16 L N -0.402 120.977 121.223 0.259 0.000 3.592 16 L HA -0.283 4.057 4.340 -0.001 0.000 0.633 16 L C 0.034 176.969 176.870 0.108 0.000 1.071 16 L CA 0.450 55.457 54.840 0.278 0.000 1.090 16 L CB -2.243 39.949 42.059 0.222 0.000 1.328 16 L HN 0.168 nan 8.230 nan 0.000 0.786 17 D N -0.877 119.529 120.400 0.010 0.000 2.593 17 D HA -0.240 4.400 4.640 -0.001 0.000 0.176 17 D C 0.072 176.147 176.300 -0.375 0.000 1.580 17 D CA 2.514 56.415 54.000 -0.164 0.000 1.831 17 D CB -0.502 40.212 40.800 -0.144 0.000 1.384 17 D HN 0.483 nan 8.370 nan 0.000 0.479 18 F N -0.241 119.712 119.950 0.004 0.000 2.598 18 F HA 0.468 4.995 4.527 -0.000 0.000 0.327 18 F C 0.638 176.434 175.800 -0.007 0.000 1.057 18 F CA -0.765 57.235 58.000 0.000 0.000 0.957 18 F CB 1.989 40.988 39.000 -0.002 0.000 1.278 18 F HN -0.271 nan 8.300 nan 0.000 0.484 19 S N 1.848 117.664 115.700 0.193 0.000 2.835 19 S HA 0.442 4.911 4.470 -0.001 0.000 0.286 19 S C -0.939 173.701 174.600 0.066 0.000 1.194 19 S CA -0.515 57.741 58.200 0.094 0.000 1.031 19 S CB -0.542 62.693 63.200 0.058 0.000 1.216 19 S HN 0.360 nan 8.310 nan 0.000 0.502 20 V N 5.008 124.937 119.914 0.025 0.000 2.408 20 V HA 0.292 4.412 4.120 -0.001 0.000 0.267 20 V C 0.423 176.406 176.094 -0.186 0.000 1.047 20 V CA -0.780 61.449 62.300 -0.119 0.000 0.937 20 V CB 1.066 32.770 31.823 -0.198 0.000 0.999 20 V HN 0.677 nan 8.190 nan 0.000 0.472 21 D N 2.797 123.074 120.400 -0.205 0.000 2.225 21 D HA 0.380 5.020 4.640 -0.001 0.000 0.249 21 D C -0.569 175.568 176.300 -0.272 0.000 1.052 21 D CA -0.230 53.673 54.000 -0.161 0.000 0.909 21 D CB 0.957 41.684 40.800 -0.121 0.000 1.186 21 D HN 0.659 nan 8.370 nan 0.000 0.431 22 H N 0.031 119.074 119.070 -0.045 0.000 2.569 22 H HA 0.516 5.072 4.556 -0.001 0.000 0.357 22 H C -0.571 174.710 175.328 -0.079 0.000 1.153 22 H CA -0.916 55.097 56.048 -0.058 0.000 1.193 22 H CB 1.735 31.466 29.762 -0.052 0.000 1.602 22 H HN -0.001 nan 8.280 nan 0.000 0.523 23 V N 2.793 122.712 119.914 0.009 0.000 2.439 23 V HA 0.119 4.238 4.120 -0.001 0.000 0.282 23 V C -0.298 175.706 176.094 -0.149 0.000 1.039 23 V CA -0.547 61.681 62.300 -0.119 0.000 0.913 23 V CB 1.258 32.917 31.823 -0.273 0.000 0.983 23 V HN 0.774 nan 8.190 nan 0.000 0.460 24 D N 5.574 125.881 120.400 -0.155 0.000 2.412 24 D HA 0.451 5.090 4.640 -0.001 0.000 0.224 24 D C -0.427 175.753 176.300 -0.200 0.000 1.093 24 D CA -0.015 53.900 54.000 -0.141 0.000 0.850 24 D CB 1.594 42.344 40.800 -0.082 0.000 1.046 24 D HN 0.315 nan 8.370 nan 0.000 0.507 25 L N 1.714 122.803 121.223 -0.223 0.000 2.325 25 L HA 0.305 4.645 4.340 -0.001 0.000 0.278 25 L C 0.905 177.641 176.870 -0.223 0.000 1.023 25 L CA -1.065 53.632 54.840 -0.239 0.000 0.811 25 L CB 1.494 43.403 42.059 -0.249 0.000 1.249 25 L HN 0.044 nan 8.230 nan 0.000 0.431 26 E N 2.299 122.286 120.200 -0.355 0.000 2.415 26 E HA -0.096 4.253 4.350 -0.001 0.000 0.262 26 E C 0.746 177.012 176.600 -0.557 0.000 1.038 26 E CA 0.040 56.080 56.400 -0.599 0.000 0.921 26 E CB 0.728 29.637 29.700 -1.318 0.000 0.950 26 E HN 0.680 nan 8.360 nan 0.000 0.438 27 W N 3.495 124.589 121.300 -0.343 0.000 2.374 27 W HA -0.222 4.438 4.660 -0.000 0.000 0.288 27 W C 1.365 177.871 176.519 -0.023 0.000 1.218 27 W CA 0.649 57.924 57.345 -0.117 0.000 1.245 27 W CB -0.936 28.517 29.460 -0.011 0.000 1.126 27 W HN 0.496 nan 8.180 nan 0.000 0.545 28 F N 1.385 120.900 119.950 -0.724 0.000 2.604 28 F HA 0.175 4.702 4.527 -0.001 0.000 0.298 28 F C 1.514 177.193 175.800 -0.202 0.000 1.131 28 F CA 0.892 58.563 58.000 -0.549 0.000 1.457 28 F CB -1.171 37.292 39.000 -0.895 0.000 1.095 28 F HN -0.104 nan 8.300 nan 0.000 0.574 29 E N 0.608 120.576 120.200 -0.386 0.000 2.479 29 E HA -0.020 4.330 4.350 -0.001 0.000 0.193 29 E C 1.692 178.286 176.600 -0.010 0.000 1.049 29 E CA 0.701 57.030 56.400 -0.118 0.000 0.870 29 E CB -0.128 29.483 29.700 -0.149 0.000 0.944 29 E HN 0.537 nan 8.360 nan 0.000 0.492 30 T N -1.481 113.077 114.554 0.007 0.000 3.113 30 T HA 0.016 4.365 4.350 -0.001 0.000 0.263 30 T C 1.694 176.446 174.700 0.085 0.000 1.143 30 T CA 0.304 62.434 62.100 0.050 0.000 1.090 30 T CB 0.058 68.980 68.868 0.090 0.000 0.922 30 T HN 0.012 nan 8.240 nan 0.000 0.521 31 R N 0.691 121.248 120.500 0.095 0.000 2.362 31 R HA 0.252 4.591 4.340 -0.001 0.000 0.227 31 R C 0.962 177.315 176.300 0.088 0.000 0.905 31 R CA 0.087 56.242 56.100 0.093 0.000 1.067 31 R CB 0.060 30.417 30.300 0.095 0.000 1.078 31 R HN 0.481 nan 8.270 nan 0.000 0.516 32 K N 1.672 122.133 120.400 0.102 0.000 2.504 32 K HA -0.004 4.315 4.320 -0.001 0.000 0.278 32 K C 0.866 177.527 176.600 0.101 0.000 1.025 32 K CA 1.169 57.519 56.287 0.104 0.000 1.093 32 K CB -0.156 32.435 32.500 0.151 0.000 0.873 32 K HN 0.352 nan 8.250 nan 0.000 0.483 33 K N 1.839 122.278 120.400 0.066 0.000 2.313 33 K HA 0.362 4.681 4.320 -0.001 0.000 0.197 33 K C 0.702 177.326 176.600 0.040 0.000 1.061 33 K CA 1.048 57.368 56.287 0.056 0.000 0.980 33 K CB 0.096 32.621 32.500 0.041 0.000 0.888 33 K HN 0.739 nan 8.250 nan 0.000 0.502 34 I N 0.501 121.080 120.570 0.015 0.000 2.436 34 I HA 0.681 4.851 4.170 -0.001 0.000 0.289 34 I C -0.324 175.748 176.117 -0.075 0.000 1.010 34 I CA -1.163 60.124 61.300 -0.021 0.000 1.098 34 I CB 1.832 39.819 38.000 -0.021 0.000 1.266 34 I HN 0.352 nan 8.210 nan 0.000 0.434 35 A N 5.656 128.376 122.820 -0.167 0.000 2.483 35 A HA 0.772 5.092 4.320 -0.001 0.000 0.294 35 A C -1.420 175.859 177.584 -0.508 0.000 1.077 35 A CA -0.878 50.955 52.037 -0.341 0.000 0.633 35 A CB 1.764 20.503 19.000 -0.434 0.000 1.318 35 A HN 0.819 nan 8.150 nan 0.000 0.455 36 R N -0.080 120.072 120.500 -0.579 0.000 2.437 36 R HA 0.793 5.133 4.340 -0.001 0.000 0.310 36 R C -1.737 174.168 176.300 -0.658 0.000 0.955 36 R CA -0.295 55.517 56.100 -0.480 0.000 0.851 36 R CB 0.748 30.920 30.300 -0.214 0.000 1.161 36 R HN 0.466 nan 8.270 nan 0.000 0.446 37 F N 1.225 121.175 119.950 -0.001 0.000 2.594 37 F HA 0.733 5.260 4.527 0.000 0.000 0.335 37 F C 0.440 176.235 175.800 -0.009 0.000 1.058 37 F CA -0.937 57.060 58.000 -0.006 0.000 0.981 37 F CB 1.669 40.666 39.000 -0.006 0.000 1.289 37 F HN 0.621 nan 8.300 nan 0.000 0.490 38 K N 0.066 120.590 120.400 0.206 0.000 2.323 38 K HA 0.636 4.956 4.320 -0.001 0.000 0.259 38 K C -0.208 176.443 176.600 0.085 0.000 0.947 38 K CA -0.616 55.733 56.287 0.105 0.000 0.819 38 K CB 0.710 33.246 32.500 0.060 0.000 1.109 38 K HN 0.816 nan 8.250 nan 0.000 0.429 39 T N -1.552 113.029 114.554 0.045 0.000 2.698 39 T HA 0.153 4.502 4.350 -0.001 0.000 0.295 39 T C 1.313 176.019 174.700 0.010 0.000 1.007 39 T CA 0.004 62.112 62.100 0.012 0.000 0.980 39 T CB 0.689 69.542 68.868 -0.025 0.000 1.036 39 T HN 0.633 nan 8.240 nan 0.000 0.526 40 R N -0.093 120.413 120.500 0.011 0.000 2.081 40 R HA -0.059 4.281 4.340 -0.001 0.000 0.235 40 R C 2.497 178.802 176.300 0.009 0.000 1.131 40 R CA 1.597 57.708 56.100 0.018 0.000 0.960 40 R CB -0.251 30.074 30.300 0.042 0.000 0.856 40 R HN 0.743 nan 8.270 nan 0.000 0.436 41 Q N -1.170 118.629 119.800 -0.002 0.000 2.415 41 Q HA 0.097 4.437 4.340 -0.001 0.000 0.206 41 Q C 0.667 176.659 176.000 -0.013 0.000 0.946 41 Q CA 0.508 56.305 55.803 -0.010 0.000 0.951 41 Q CB 0.870 29.594 28.738 -0.023 0.000 1.026 41 Q HN 0.609 nan 8.270 nan 0.000 0.510 42 G N -0.249 108.547 108.800 -0.007 0.000 2.159 42 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.256 42 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.256 42 G C 0.334 175.228 174.900 -0.010 0.000 0.977 42 G CA 0.229 45.327 45.100 -0.003 0.000 0.652 42 G HN 0.471 nan 8.290 nan 0.000 0.531 43 K N 0.556 120.940 120.400 -0.027 0.000 2.414 43 K HA 0.440 4.759 4.320 -0.001 0.000 0.272 43 K C 0.162 176.755 176.600 -0.011 0.000 0.993 43 K CA 0.549 56.812 56.287 -0.039 0.000 0.964 43 K CB 0.316 32.761 32.500 -0.092 0.000 0.925 43 K HN 0.288 nan 8.250 nan 0.000 0.487 44 D N 1.555 121.952 120.400 -0.006 0.000 2.249 44 D HA 0.404 5.043 4.640 -0.001 0.000 0.246 44 D C -0.631 175.684 176.300 0.024 0.000 1.114 44 D CA -0.140 53.868 54.000 0.014 0.000 0.854 44 D CB 0.826 41.630 40.800 0.007 0.000 1.132 44 D HN 0.316 nan 8.370 nan 0.000 0.461 45 I N 1.670 122.272 120.570 0.054 0.000 2.582 45 I HA 0.403 4.572 4.170 -0.001 0.000 0.292 45 I C -0.394 175.761 176.117 0.064 0.000 1.066 45 I CA -0.890 60.461 61.300 0.085 0.000 1.053 45 I CB 1.756 39.836 38.000 0.133 0.000 1.241 45 I HN 0.275 nan 8.210 nan 0.000 0.421 46 A N 7.496 130.350 122.820 0.056 0.000 2.318 46 A HA 0.803 5.123 4.320 -0.001 0.000 0.317 46 A C -0.562 177.048 177.584 0.042 0.000 1.159 46 A CA -0.546 51.492 52.037 0.002 0.000 0.799 46 A CB 0.853 19.848 19.000 -0.007 0.000 1.194 46 A HN 0.623 nan 8.150 nan 0.000 0.479 47 I N -0.883 119.696 120.570 0.016 0.000 2.339 47 I HA 0.843 5.013 4.170 -0.001 0.000 0.290 47 I C 0.229 176.359 176.117 0.022 0.000 0.994 47 I CA -0.762 60.578 61.300 0.067 0.000 1.191 47 I CB 1.652 39.755 38.000 0.172 0.000 1.343 47 I HN 0.593 nan 8.210 nan 0.000 0.458 48 R N 6.770 127.288 120.500 0.030 0.000 2.513 48 R HA 0.665 5.005 4.340 -0.001 0.000 0.283 48 R C -1.264 175.053 176.300 0.028 0.000 1.535 48 R CA -0.510 55.602 56.100 0.019 0.000 1.315 48 R CB 0.015 30.320 30.300 0.008 0.000 1.163 48 R HN 0.790 nan 8.270 nan 0.000 0.573 49 L N 0.961 122.206 121.223 0.037 0.000 2.371 49 L HA 0.698 5.038 4.340 -0.001 0.000 0.272 49 L C 1.030 177.916 176.870 0.026 0.000 1.124 49 L CA -0.638 54.224 54.840 0.037 0.000 0.816 49 L CB 1.428 43.516 42.059 0.048 0.000 1.129 49 L HN 0.638 nan 8.230 nan 0.000 0.448 50 K N 1.110 121.522 120.400 0.021 0.000 2.293 50 K HA 0.402 4.722 4.320 -0.001 0.000 0.267 50 K C -0.197 176.413 176.600 0.017 0.000 1.010 50 K CA -0.632 55.664 56.287 0.016 0.000 0.875 50 K CB 0.503 33.010 32.500 0.011 0.000 1.106 50 K HN 0.725 nan 8.250 nan 0.000 0.450 51 D N 0.134 120.545 120.400 0.019 0.000 2.800 51 D HA -0.113 4.526 4.640 -0.001 0.000 0.248 51 D C 0.233 176.547 176.300 0.025 0.000 1.091 51 D CA 1.154 55.165 54.000 0.019 0.000 0.746 51 D CB -1.758 39.051 40.800 0.015 0.000 1.062 51 D HN 1.156 nan 8.370 nan 0.000 0.431 52 A N 1.066 123.904 122.820 0.031 0.000 2.498 52 A HA 0.449 4.769 4.320 -0.001 0.000 0.239 52 A C -1.462 176.144 177.584 0.037 0.000 1.068 52 A CA -0.672 51.388 52.037 0.038 0.000 0.766 52 A CB 0.178 19.206 19.000 0.047 0.000 1.003 52 A HN 0.110 nan 8.150 nan 0.000 0.497 53 P HA 0.259 nan 4.420 nan 0.000 0.271 53 P C 0.882 178.209 177.300 0.044 0.000 1.220 53 P CA 0.279 63.402 63.100 0.038 0.000 0.768 53 P CB 0.665 32.389 31.700 0.040 0.000 0.848 54 K N 3.146 123.570 120.400 0.040 0.000 2.160 54 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 54 K C 1.760 178.391 176.600 0.052 0.000 1.047 54 K CA 1.451 57.763 56.287 0.042 0.000 0.930 54 K CB -1.119 31.401 32.500 0.035 0.000 0.720 54 K HN 0.374 nan 8.250 nan 0.000 0.450 55 L N -1.162 120.095 121.223 0.057 0.000 2.395 55 L HA 0.226 4.566 4.340 -0.001 0.000 0.218 55 L C 1.351 178.276 176.870 0.092 0.000 1.130 55 L CA 1.658 56.541 54.840 0.071 0.000 0.826 55 L CB -1.277 40.827 42.059 0.074 0.000 0.941 55 L HN 0.771 nan 8.230 nan 0.000 0.451 56 G N -0.981 107.870 108.800 0.084 0.000 2.423 56 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.684 56 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.684 56 G C -0.865 174.082 174.900 0.078 0.000 1.309 56 G CA -0.974 44.181 45.100 0.093 0.000 0.950 56 G HN -0.124 nan 8.290 nan 0.000 0.587 57 L N 0.859 122.124 121.223 0.069 0.000 2.380 57 L HA 0.536 4.876 4.340 -0.001 0.000 0.273 57 L C 1.006 177.906 176.870 0.051 0.000 1.138 57 L CA 0.064 54.933 54.840 0.048 0.000 0.832 57 L CB 0.983 43.057 42.059 0.025 0.000 1.124 57 L HN 0.636 nan 8.230 nan 0.000 0.454 58 S N 1.296 117.022 115.700 0.043 0.000 2.681 58 S HA 0.298 4.768 4.470 -0.001 0.000 0.299 58 S C -0.212 174.404 174.600 0.027 0.000 1.113 58 S CA -0.545 57.682 58.200 0.045 0.000 1.013 58 S CB 1.733 64.962 63.200 0.049 0.000 1.076 58 S HN 0.523 nan 8.310 nan 0.000 0.534 59 Q N 0.613 120.427 119.800 0.024 0.000 2.283 59 Q HA 0.330 4.670 4.340 -0.001 0.000 0.301 59 Q C 1.123 177.139 176.000 0.027 0.000 1.063 59 Q CA 1.693 57.506 55.803 0.016 0.000 0.952 59 Q CB -0.275 28.466 28.738 0.006 0.000 1.166 59 Q HN 1.007 nan 8.270 nan 0.000 0.381 60 G N 3.393 112.220 108.800 0.046 0.000 2.184 60 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.264 60 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.264 60 G C -0.488 174.422 174.900 0.016 0.000 0.975 60 G CA 0.075 45.204 45.100 0.049 0.000 0.642 60 G HN 0.686 nan 8.290 nan 0.000 0.536 61 D N 0.530 120.938 120.400 0.014 0.000 2.401 61 D HA 0.299 4.939 4.640 -0.001 0.000 0.254 61 D C 1.081 177.377 176.300 -0.007 0.000 1.192 61 D CA 0.215 54.217 54.000 0.003 0.000 0.885 61 D CB 0.532 41.338 40.800 0.011 0.000 1.147 61 D HN 0.364 nan 8.370 nan 0.000 0.478 62 I N 3.556 124.114 120.570 -0.021 0.000 2.436 62 I HA -0.027 4.143 4.170 -0.001 0.000 0.289 62 I C 1.655 177.776 176.117 0.007 0.000 1.083 62 I CA -0.184 61.100 61.300 -0.028 0.000 1.372 62 I CB 0.906 38.867 38.000 -0.064 0.000 1.408 62 I HN 0.268 nan 8.210 nan 0.000 0.516 63 L N 6.647 127.894 121.223 0.040 0.000 2.446 63 L HA 0.227 4.566 4.340 -0.001 0.000 0.219 63 L C 0.012 176.981 176.870 0.165 0.000 1.116 63 L CA 0.482 55.376 54.840 0.090 0.000 0.844 63 L CB 0.077 42.199 42.059 0.105 0.000 0.970 63 L HN 0.491 nan 8.230 nan 0.000 0.457 64 F N 0.251 120.175 119.950 -0.042 0.000 2.652 64 F HA 0.456 4.983 4.527 -0.001 0.000 0.320 64 F C -0.800 174.969 175.800 -0.052 0.000 1.115 64 F CA -0.738 57.242 58.000 -0.033 0.000 1.053 64 F CB 0.898 39.886 39.000 -0.020 0.000 1.297 64 F HN -0.404 nan 8.300 nan 0.000 0.471 65 K N 4.177 124.562 120.400 -0.024 0.000 2.668 65 K HA 0.590 4.910 4.320 -0.001 0.000 0.246 65 K C -1.532 175.063 176.600 -0.010 0.000 0.976 65 K CA -0.691 55.633 56.287 0.061 0.000 0.902 65 K CB 1.793 34.268 32.500 -0.041 0.000 1.172 65 K HN 0.616 nan 8.250 nan 0.000 0.452 66 E N 2.839 123.153 120.200 0.190 0.000 2.235 66 E HA 0.290 4.640 4.350 -0.001 0.000 0.252 66 E C -0.457 176.249 176.600 0.176 0.000 0.886 66 E CA -0.353 56.130 56.400 0.138 0.000 0.767 66 E CB 1.034 30.849 29.700 0.191 0.000 1.205 66 E HN 0.790 nan 8.360 nan 0.000 0.421 67 E N 1.062 121.342 120.200 0.133 0.000 2.952 67 E HA -0.330 4.020 4.350 -0.001 0.000 0.355 67 E C 0.978 177.710 176.600 0.220 0.000 1.430 67 E CA 1.681 58.160 56.400 0.132 0.000 1.310 67 E CB -1.040 28.716 29.700 0.094 0.000 1.735 67 E HN 0.487 nan 8.360 nan 0.000 0.535 68 K N 2.006 122.515 120.400 0.180 0.000 2.358 68 K HA 0.201 4.521 4.320 -0.001 0.000 0.197 68 K C 0.771 177.602 176.600 0.384 0.000 1.025 68 K CA 1.154 57.571 56.287 0.215 0.000 1.104 68 K CB 0.281 32.741 32.500 -0.067 0.000 0.855 68 K HN 0.266 nan 8.250 nan 0.000 0.531 69 E N 0.487 120.851 120.200 0.273 0.000 2.167 69 E HA 0.484 4.834 4.350 -0.001 0.000 0.284 69 E C -1.025 175.696 176.600 0.202 0.000 1.016 69 E CA -0.367 56.153 56.400 0.199 0.000 0.817 69 E CB 0.670 30.449 29.700 0.132 0.000 1.080 69 E HN 0.404 nan 8.360 nan 0.000 0.397 70 I N 5.207 125.835 120.570 0.097 0.000 2.530 70 I HA 0.388 4.557 4.170 -0.001 0.000 0.297 70 I C -0.364 175.715 176.117 -0.064 0.000 1.011 70 I CA -0.906 60.402 61.300 0.014 0.000 1.107 70 I CB 1.710 39.627 38.000 -0.139 0.000 1.285 70 I HN 0.434 nan 8.210 nan 0.000 0.436 71 I N 4.565 125.118 120.570 -0.028 0.000 2.404 71 I HA 0.689 4.858 4.170 -0.001 0.000 0.293 71 I C -0.110 175.957 176.117 -0.083 0.000 0.992 71 I CA -0.319 60.920 61.300 -0.103 0.000 1.149 71 I CB 1.895 39.831 38.000 -0.106 0.000 1.315 71 I HN 0.631 nan 8.210 nan 0.000 0.446 72 A N 5.280 128.006 122.820 -0.156 0.000 2.527 72 A HA 0.770 5.089 4.320 -0.001 0.000 0.293 72 A C -0.994 176.594 177.584 0.007 0.000 1.117 72 A CA -0.574 51.414 52.037 -0.081 0.000 0.723 72 A CB 1.645 20.582 19.000 -0.105 0.000 1.313 72 A HN 0.357 nan 8.150 nan 0.000 0.411 73 V N 1.905 121.831 119.914 0.020 0.000 2.508 73 V HA 0.216 4.336 4.120 -0.001 0.000 0.281 73 V C 0.169 176.295 176.094 0.054 0.000 1.041 73 V CA -0.088 62.208 62.300 -0.008 0.000 1.016 73 V CB 0.836 32.637 31.823 -0.037 0.000 0.984 73 V HN 0.846 nan 8.190 nan 0.000 0.478 74 N N 4.720 123.423 118.700 0.004 0.000 2.417 74 N HA 0.445 5.185 4.740 -0.001 0.000 0.274 74 N C -0.865 174.592 175.510 -0.088 0.000 0.987 74 N CA -0.446 52.567 53.050 -0.062 0.000 0.912 74 N CB 1.048 39.442 38.487 -0.156 0.000 1.177 74 N HN 0.599 nan 8.380 nan 0.000 0.490 75 I N 3.891 124.421 120.570 -0.067 0.000 2.352 75 I HA 0.186 4.356 4.170 -0.001 0.000 0.290 75 I C 0.100 176.187 176.117 -0.049 0.000 1.036 75 I CA -0.695 60.574 61.300 -0.052 0.000 1.336 75 I CB 0.713 38.707 38.000 -0.010 0.000 1.407 75 I HN 0.385 nan 8.210 nan 0.000 0.497 76 L N 6.324 127.516 121.223 -0.051 0.000 2.455 76 L HA 0.078 4.418 4.340 -0.001 0.000 0.272 76 L C 0.200 177.079 176.870 0.014 0.000 1.174 76 L CA -0.339 54.481 54.840 -0.033 0.000 0.869 76 L CB -0.144 41.891 42.059 -0.041 0.000 1.130 76 L HN 0.512 nan 8.230 nan 0.000 0.474 77 D N 1.575 121.975 120.400 0.000 0.000 2.474 77 D HA 0.188 4.827 4.640 -0.001 0.000 0.232 77 D C -0.015 176.318 176.300 0.056 0.000 1.177 77 D CA 0.622 54.631 54.000 0.014 0.000 0.876 77 D CB 0.645 41.443 40.800 -0.004 0.000 1.208 77 D HN 0.653 nan 8.370 nan 0.000 0.464 78 S N -0.017 115.719 115.700 0.061 0.000 2.656 78 S HA 0.391 4.861 4.470 -0.001 0.000 0.273 78 S C -0.815 173.820 174.600 0.059 0.000 1.168 78 S CA -1.175 57.085 58.200 0.101 0.000 0.817 78 S CB 1.472 64.800 63.200 0.213 0.000 1.146 78 S HN 0.267 nan 8.310 nan 0.000 0.475 79 E N 0.588 120.830 120.200 0.069 0.000 2.324 79 E HA 0.473 4.823 4.350 -0.001 0.000 0.271 79 E C -1.062 175.596 176.600 0.098 0.000 1.028 79 E CA -0.108 56.312 56.400 0.032 0.000 0.890 79 E CB 1.346 31.003 29.700 -0.072 0.000 1.004 79 E HN 0.415 nan 8.360 nan 0.000 0.431 80 V N 5.011 124.989 119.914 0.106 0.000 2.733 80 V HA 0.303 4.423 4.120 -0.001 0.000 0.306 80 V C -0.063 176.144 176.094 0.189 0.000 1.084 80 V CA -0.695 61.660 62.300 0.092 0.000 0.905 80 V CB 1.873 33.696 31.823 0.000 0.000 1.010 80 V HN 0.542 nan 8.190 nan 0.000 0.424 81 I N 4.567 125.220 120.570 0.139 0.000 2.352 81 I HA 0.292 4.462 4.170 -0.001 0.000 0.290 81 I C 0.134 176.300 176.117 0.081 0.000 1.036 81 I CA -0.040 61.360 61.300 0.166 0.000 1.336 81 I CB 0.333 38.413 38.000 0.132 0.000 1.407 81 I HN 0.560 nan 8.210 nan 0.000 0.497 82 H N 7.610 126.718 119.070 0.063 0.000 2.661 82 H HA 0.395 4.951 4.556 -0.001 0.000 0.290 82 H C -0.462 174.914 175.328 0.078 0.000 1.082 82 H CA -0.605 55.478 56.048 0.058 0.000 1.234 82 H CB 1.100 30.883 29.762 0.035 0.000 1.387 82 H HN 0.399 nan 8.280 nan 0.000 0.476 83 I N 3.140 123.801 120.570 0.152 0.000 2.395 83 I HA 0.002 4.172 4.170 -0.001 0.000 0.289 83 I C 0.321 176.557 176.117 0.199 0.000 1.023 83 I CA -0.156 61.245 61.300 0.168 0.000 1.350 83 I CB 1.129 39.230 38.000 0.168 0.000 1.409 83 I HN 0.386 nan 8.210 nan 0.000 0.507 84 Q N 5.794 125.697 119.800 0.170 0.000 2.413 84 Q HA 0.614 4.954 4.340 -0.001 0.000 0.258 84 Q C -0.831 175.276 176.000 0.178 0.000 1.037 84 Q CA -0.491 55.415 55.803 0.171 0.000 0.764 84 Q CB 1.524 30.331 28.738 0.116 0.000 1.217 84 Q HN 0.723 nan 8.270 nan 0.000 0.490 85 A N 2.737 125.722 122.820 0.274 0.000 2.354 85 A HA 0.563 4.883 4.320 -0.001 0.000 0.269 85 A C 0.843 178.536 177.584 0.182 0.000 1.109 85 A CA 0.229 52.424 52.037 0.264 0.000 0.800 85 A CB 0.514 19.744 19.000 0.385 0.000 1.045 85 A HN 0.849 nan 8.150 nan 0.000 0.489 86 K N 0.691 121.136 120.400 0.075 0.000 2.305 86 K HA 0.342 4.662 4.320 -0.001 0.000 0.199 86 K C 0.824 177.339 176.600 -0.142 0.000 1.047 86 K CA 1.538 57.782 56.287 -0.072 0.000 0.976 86 K CB -0.507 31.970 32.500 -0.038 0.000 0.765 86 K HN 1.796 nan 8.250 nan 0.000 0.474 87 S N -2.783 112.974 115.700 0.095 0.000 2.643 87 S HA 0.391 4.861 4.470 -0.001 0.000 0.270 87 S C 0.807 175.682 174.600 0.459 0.000 1.166 87 S CA -0.010 58.318 58.200 0.214 0.000 0.815 87 S CB 1.404 64.665 63.200 0.101 0.000 1.139 87 S HN 0.062 nan 8.310 nan 0.000 0.472 88 V N 1.354 121.522 119.914 0.422 0.000 2.490 88 V HA -0.085 4.035 4.120 -0.001 0.000 0.250 88 V C 2.970 179.146 176.094 0.137 0.000 1.061 88 V CA 2.483 64.928 62.300 0.241 0.000 1.064 88 V CB -1.638 30.276 31.823 0.152 0.000 0.670 88 V HN 0.985 nan 8.190 nan 0.000 0.461 89 A N -0.408 122.483 122.820 0.118 0.000 1.877 89 A HA -0.283 4.037 4.320 -0.001 0.000 0.216 89 A C 2.295 179.913 177.584 0.058 0.000 1.186 89 A CA 2.066 54.140 52.037 0.062 0.000 0.620 89 A CB -0.512 18.517 19.000 0.047 0.000 0.822 89 A HN 0.578 nan 8.150 nan 0.000 0.443 90 E N -0.395 119.858 120.200 0.089 0.000 2.150 90 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 90 E C 1.896 178.537 176.600 0.068 0.000 0.985 90 E CA 1.002 57.450 56.400 0.078 0.000 0.814 90 E CB -0.088 29.670 29.700 0.097 0.000 0.752 90 E HN 0.343 nan 8.360 nan 0.000 0.466 91 V N 1.144 121.125 119.914 0.111 0.000 2.332 91 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 91 V C 2.382 178.421 176.094 -0.092 0.000 1.055 91 V CA 1.970 64.276 62.300 0.010 0.000 1.038 91 V CB -0.722 31.141 31.823 0.067 0.000 0.651 91 V HN 0.399 nan 8.190 nan 0.000 0.450 92 A N -0.396 122.404 122.820 -0.034 0.000 1.930 92 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 92 A C 2.288 179.863 177.584 -0.015 0.000 1.175 92 A CA 2.101 54.112 52.037 -0.044 0.000 0.627 92 A CB -0.414 18.562 19.000 -0.039 0.000 0.815 92 A HN 0.545 nan 8.150 nan 0.000 0.443 93 K N -0.174 120.225 120.400 -0.002 0.000 2.001 93 K HA -0.062 4.258 4.320 -0.001 0.000 0.208 93 K C 1.747 178.359 176.600 0.022 0.000 1.048 93 K CA 1.551 57.858 56.287 0.034 0.000 0.932 93 K CB -0.403 32.112 32.500 0.026 0.000 0.715 93 K HN 0.400 nan 8.250 nan 0.000 0.437 94 I N 0.849 121.398 120.570 -0.035 0.000 2.087 94 I HA -0.466 3.704 4.170 -0.001 0.000 0.240 94 I C 2.419 178.450 176.117 -0.143 0.000 1.054 94 I CA 1.578 62.826 61.300 -0.087 0.000 1.311 94 I CB -0.340 37.591 38.000 -0.116 0.000 1.024 94 I HN 0.384 nan 8.210 nan 0.000 0.402 95 C N -0.762 118.413 119.300 -0.209 0.000 2.435 95 C HA -0.190 4.270 4.460 -0.001 0.000 0.279 95 C C 2.746 177.667 174.990 -0.115 0.000 1.321 95 C CA 0.478 59.352 59.018 -0.240 0.000 1.752 95 C CB -1.078 26.472 27.740 -0.316 0.000 1.959 95 C HN 0.554 nan 8.230 nan 0.000 0.500 96 Y N 1.765 121.971 120.300 -0.157 0.000 2.220 96 Y HA -0.092 4.458 4.550 -0.001 0.000 0.291 96 Y C 2.379 178.203 175.900 -0.126 0.000 1.129 96 Y CA 1.747 59.772 58.100 -0.126 0.000 1.161 96 Y CB -0.497 37.905 38.460 -0.097 0.000 0.997 96 Y HN 0.362 nan 8.280 nan 0.000 0.522 97 E N 0.068 120.175 120.200 -0.153 0.000 2.077 97 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 97 E C 2.176 178.631 176.600 -0.241 0.000 0.989 97 E CA 1.538 57.796 56.400 -0.236 0.000 0.800 97 E CB -0.224 29.418 29.700 -0.097 0.000 0.746 97 E HN 0.530 nan 8.360 nan 0.000 0.452 98 I N 0.535 120.991 120.570 -0.190 0.000 2.226 98 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 98 I C 2.493 178.483 176.117 -0.213 0.000 1.100 98 I CA 1.228 62.423 61.300 -0.174 0.000 1.374 98 I CB -0.430 37.482 38.000 -0.147 0.000 1.057 98 I HN 0.167 nan 8.210 nan 0.000 0.413 99 G N 0.306 108.960 108.800 -0.244 0.000 2.475 99 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.220 99 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.220 99 G C 1.450 176.091 174.900 -0.432 0.000 1.125 99 G CA 1.185 46.124 45.100 -0.269 0.000 0.755 99 G HN 0.312 nan 8.290 nan 0.000 0.565 100 N N -0.044 118.361 118.700 -0.491 0.000 2.216 100 N HA -0.030 4.709 4.740 -0.001 0.000 0.183 100 N C 2.154 177.331 175.510 -0.554 0.000 1.017 100 N CA 0.608 53.318 53.050 -0.566 0.000 0.861 100 N CB -0.149 38.031 38.487 -0.512 0.000 0.986 100 N HN 0.058 nan 8.380 nan 0.000 0.428 101 R N -0.222 120.077 120.500 -0.335 0.000 2.276 101 R HA 0.071 4.410 4.340 -0.001 0.000 0.203 101 R C 0.031 176.307 176.300 -0.040 0.000 1.017 101 R CA 0.491 56.495 56.100 -0.161 0.000 1.010 101 R CB -0.423 29.807 30.300 -0.117 0.000 0.900 101 R HN 0.337 nan 8.270 nan 0.000 0.469 102 H N -3.518 115.498 119.070 -0.090 0.000 3.641 102 H HA -0.184 4.371 4.556 -0.000 0.000 0.193 102 H C 0.224 175.529 175.328 -0.038 0.000 1.013 102 H CA 0.659 56.670 56.048 -0.062 0.000 1.212 102 H CB -2.057 27.677 29.762 -0.046 0.000 1.089 102 H HN 0.370 nan 8.280 nan 0.000 0.339 103 A N 0.911 123.760 122.820 0.048 0.000 2.577 103 A HA 0.421 4.740 4.320 -0.001 0.000 0.233 103 A C 1.109 178.700 177.584 0.011 0.000 1.076 103 A CA 0.678 52.728 52.037 0.023 0.000 0.767 103 A CB 0.188 19.171 19.000 -0.028 0.000 1.017 103 A HN 0.691 nan 8.150 nan 0.000 0.511 104 A N 0.147 122.980 122.820 0.021 0.000 2.351 104 A HA 0.593 4.913 4.320 -0.001 0.000 0.257 104 A C -0.390 177.148 177.584 -0.078 0.000 1.087 104 A CA -0.135 51.887 52.037 -0.026 0.000 0.798 104 A CB 0.367 19.359 19.000 -0.014 0.000 1.033 104 A HN 1.680 nan 8.150 nan 0.000 0.488 105 L N 1.097 122.195 121.223 -0.208 0.000 2.445 105 L HA 0.713 5.053 4.340 -0.001 0.000 0.262 105 L C -1.672 174.996 176.870 -0.338 0.000 0.974 105 L CA -0.225 54.521 54.840 -0.157 0.000 0.822 105 L CB 1.675 43.633 42.059 -0.169 0.000 1.339 105 L HN 0.695 nan 8.230 nan 0.000 0.409 106 Y N 2.467 122.688 120.300 -0.132 0.000 2.512 106 Y HA 0.526 5.075 4.550 -0.001 0.000 0.348 106 Y C -0.904 174.945 175.900 -0.084 0.000 0.990 106 Y CA -0.733 57.294 58.100 -0.122 0.000 1.033 106 Y CB 1.716 40.117 38.460 -0.097 0.000 1.259 106 Y HN 0.403 nan 8.280 nan 0.000 0.461 107 Y N 1.235 121.631 120.300 0.160 0.000 2.597 107 Y HA 0.289 4.838 4.550 -0.001 0.000 0.336 107 Y C 1.021 176.861 175.900 -0.099 0.000 1.216 107 Y CA 0.464 58.545 58.100 -0.033 0.000 1.463 107 Y CB 0.279 38.715 38.460 -0.040 0.000 1.303 107 Y HN 0.740 nan 8.280 nan 0.000 0.576 108 G N 0.687 109.421 108.800 -0.110 0.000 2.509 108 G HA2 0.435 4.395 3.960 -0.001 0.000 0.269 108 G HA3 0.435 4.395 3.960 -0.001 0.000 0.269 108 G C 0.272 175.140 174.900 -0.052 0.000 1.416 108 G CA 0.067 45.108 45.100 -0.099 0.000 1.052 108 G HN 0.662 nan 8.290 nan 0.000 0.542 109 E N -1.459 118.724 120.200 -0.029 0.000 2.499 109 E HA 0.501 4.851 4.350 -0.001 0.000 0.199 109 E C 0.597 177.185 176.600 -0.019 0.000 1.016 109 E CA 0.361 56.754 56.400 -0.012 0.000 0.933 109 E CB -0.034 29.675 29.700 0.015 0.000 1.050 109 E HN 1.156 nan 8.360 nan 0.000 0.462 110 S N -2.233 113.443 115.700 -0.041 0.000 2.588 110 S HA 0.278 4.747 4.470 -0.001 0.000 0.269 110 S C 0.572 175.140 174.600 -0.054 0.000 1.157 110 S CA -0.269 57.923 58.200 -0.013 0.000 0.824 110 S CB 1.172 64.397 63.200 0.042 0.000 1.126 110 S HN 0.066 nan 8.310 nan 0.000 0.464 111 Q N -0.335 119.469 119.800 0.006 0.000 2.096 111 Q HA -0.035 4.304 4.340 -0.001 0.000 0.204 111 Q C 0.231 176.059 176.000 -0.288 0.000 0.982 111 Q CA 1.829 57.546 55.803 -0.145 0.000 0.850 111 Q CB -0.329 28.323 28.738 -0.143 0.000 0.901 111 Q HN 0.783 nan 8.270 nan 0.000 0.422 112 F N 0.069 119.999 119.950 -0.033 0.000 2.639 112 F HA 0.235 4.762 4.527 -0.000 0.000 0.300 112 F C 0.510 176.332 175.800 0.036 0.000 1.109 112 F CA -0.184 57.865 58.000 0.082 0.000 1.335 112 F CB 0.417 39.484 39.000 0.112 0.000 1.014 112 F HN -0.062 nan 8.300 nan 0.000 0.537 113 E N 0.506 120.648 120.200 -0.096 0.000 2.191 113 E HA 0.566 4.916 4.350 -0.001 0.000 0.274 113 E C -1.405 174.885 176.600 -0.517 0.000 0.948 113 E CA -0.333 56.012 56.400 -0.091 0.000 0.802 113 E CB 1.246 30.933 29.700 -0.022 0.000 1.137 113 E HN 0.033 nan 8.360 nan 0.000 0.397 114 F N 1.482 121.460 119.950 0.046 0.000 2.645 114 F HA 0.459 4.986 4.527 -0.001 0.000 0.310 114 F C -0.529 175.228 175.800 -0.072 0.000 1.102 114 F CA -0.906 57.089 58.000 -0.009 0.000 0.952 114 F CB 2.239 41.219 39.000 -0.032 0.000 1.326 114 F HN 0.256 nan 8.300 nan 0.000 0.456 115 K N 0.972 121.420 120.400 0.081 0.000 2.443 115 K HA 0.641 4.961 4.320 -0.001 0.000 0.252 115 K C -1.116 175.478 176.600 -0.010 0.000 0.933 115 K CA -0.784 55.440 56.287 -0.105 0.000 0.792 115 K CB 2.502 34.819 32.500 -0.306 0.000 1.185 115 K HN 0.645 nan 8.250 nan 0.000 0.425 116 T N 2.039 116.560 114.554 -0.056 0.000 2.906 116 T HA 0.502 4.851 4.350 -0.001 0.000 0.295 116 T C -2.786 171.861 174.700 -0.089 0.000 1.061 116 T CA -2.358 59.716 62.100 -0.042 0.000 1.000 116 T CB 1.531 70.382 68.868 -0.029 0.000 1.103 116 T HN 0.114 nan 8.240 nan 0.000 0.486 117 P HA 0.155 nan 4.420 nan 0.000 0.269 117 P C -0.935 176.406 177.300 0.069 0.000 1.211 117 P CA -0.160 62.897 63.100 -0.072 0.000 0.781 117 P CB 0.143 31.822 31.700 -0.035 0.000 0.877 118 F N 2.127 122.081 119.950 0.008 0.000 2.443 118 F HA 0.295 4.821 4.527 -0.001 0.000 0.353 118 F C 0.282 176.110 175.800 0.046 0.000 1.101 118 F CA 0.324 58.341 58.000 0.028 0.000 1.226 118 F CB 0.557 39.581 39.000 0.041 0.000 1.140 118 F HN 0.281 nan 8.300 nan 0.000 0.557 119 E N 3.603 123.327 120.200 -0.794 0.000 2.347 119 E HA 0.274 4.624 4.350 -0.001 0.000 0.285 119 E C 0.345 176.475 176.600 -0.783 0.000 0.925 119 E CA -0.133 55.883 56.400 -0.639 0.000 0.779 119 E CB 1.809 31.375 29.700 -0.224 0.000 1.233 119 E HN 0.643 nan 8.360 nan 0.000 0.414 120 K N 2.964 122.996 120.400 -0.613 0.000 2.034 120 K HA -0.152 4.167 4.320 -0.001 0.000 0.214 120 K C -0.973 175.487 176.600 -0.233 0.000 1.051 120 K CA 2.378 58.449 56.287 -0.360 0.000 0.931 120 K CB -1.843 30.593 32.500 -0.107 0.000 0.715 120 K HN 0.328 nan 8.250 nan 0.000 0.446 121 P HA -0.152 nan 4.420 nan 0.000 0.215 121 P C 1.610 178.836 177.300 -0.124 0.000 1.157 121 P CA 1.881 64.913 63.100 -0.113 0.000 0.874 121 P CB -0.333 31.314 31.700 -0.090 0.000 0.790 122 T N 0.081 114.537 114.554 -0.164 0.000 2.720 122 T HA -0.171 4.178 4.350 -0.001 0.000 0.268 122 T C 1.673 176.303 174.700 -0.118 0.000 1.037 122 T CA 1.281 63.299 62.100 -0.138 0.000 1.144 122 T CB -0.883 67.895 68.868 -0.149 0.000 0.864 122 T HN 0.026 nan 8.240 nan 0.000 0.444 123 L N 1.037 122.163 121.223 -0.162 0.000 2.179 123 L HA 0.308 4.648 4.340 -0.001 0.000 0.208 123 L C 2.500 179.346 176.870 -0.040 0.000 1.096 123 L CA 1.396 56.189 54.840 -0.079 0.000 0.779 123 L CB -0.980 41.035 42.059 -0.074 0.000 0.922 123 L HN 0.182 nan 8.230 nan 0.000 0.443 124 A N -0.059 122.726 122.820 -0.058 0.000 1.858 124 A HA -0.225 4.094 4.320 -0.001 0.000 0.216 124 A C 2.253 179.822 177.584 -0.026 0.000 1.190 124 A CA 2.001 54.019 52.037 -0.031 0.000 0.617 124 A CB -1.172 17.805 19.000 -0.038 0.000 0.827 124 A HN 0.512 nan 8.150 nan 0.000 0.443 125 L N -0.300 120.899 121.223 -0.040 0.000 2.013 125 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 125 L C 2.298 179.155 176.870 -0.022 0.000 1.073 125 L CA 2.083 56.902 54.840 -0.036 0.000 0.753 125 L CB -0.477 41.550 42.059 -0.054 0.000 0.890 125 L HN 0.396 nan 8.230 nan 0.000 0.432 126 L N -0.466 120.745 121.223 -0.020 0.000 2.083 126 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 126 L C 3.010 179.886 176.870 0.010 0.000 1.083 126 L CA 1.629 56.468 54.840 -0.002 0.000 0.752 126 L CB -1.053 41.011 42.059 0.008 0.000 0.899 126 L HN 0.522 nan 8.230 nan 0.000 0.433 127 E N 0.684 120.890 120.200 0.011 0.000 2.072 127 E HA -0.195 4.154 4.350 -0.001 0.000 0.190 127 E C 2.406 179.013 176.600 0.010 0.000 0.982 127 E CA 1.649 58.059 56.400 0.016 0.000 0.803 127 E CB -0.838 28.874 29.700 0.020 0.000 0.755 127 E HN 0.506 nan 8.360 nan 0.000 0.453 128 K N 0.698 121.100 120.400 0.003 0.000 2.034 128 K HA -0.014 4.306 4.320 -0.001 0.000 0.214 128 K C 2.279 178.881 176.600 0.004 0.000 1.051 128 K CA 1.723 58.011 56.287 0.002 0.000 0.931 128 K CB -1.265 31.233 32.500 -0.004 0.000 0.715 128 K HN 0.459 nan 8.250 nan 0.000 0.446 129 L N 0.007 121.233 121.223 0.004 0.000 2.633 129 L HA 0.140 4.480 4.340 -0.001 0.000 0.235 129 L C 1.694 178.572 176.870 0.014 0.000 1.163 129 L CA 0.457 55.302 54.840 0.008 0.000 0.859 129 L CB -0.651 41.413 42.059 0.008 0.000 0.973 129 L HN 0.656 nan 8.230 nan 0.000 0.451 130 G N 0.683 109.492 108.800 0.014 0.000 2.341 130 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.292 130 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.292 130 G C 0.154 175.069 174.900 0.024 0.000 1.021 130 G CA 0.255 45.366 45.100 0.018 0.000 0.905 130 G HN 0.165 nan 8.290 nan 0.000 0.508 131 V N 0.104 120.035 119.914 0.029 0.000 2.607 131 V HA 0.268 4.388 4.120 -0.001 0.000 0.289 131 V C 1.004 177.127 176.094 0.048 0.000 1.053 131 V CA -0.485 61.840 62.300 0.040 0.000 0.996 131 V CB 1.857 33.706 31.823 0.043 0.000 0.995 131 V HN 0.521 nan 8.190 nan 0.000 0.476 132 Q N 3.860 123.693 119.800 0.055 0.000 2.271 132 Q HA 0.218 4.558 4.340 -0.001 0.000 0.273 132 Q C -0.377 175.669 176.000 0.078 0.000 1.051 132 Q CA 0.149 55.987 55.803 0.058 0.000 0.901 132 Q CB 0.467 29.236 28.738 0.052 0.000 1.174 132 Q HN 0.979 nan 8.270 nan 0.000 0.385 133 N N -0.019 118.727 118.700 0.077 0.000 2.484 133 N HA 0.699 5.439 4.740 -0.001 0.000 0.269 133 N C -1.580 173.985 175.510 0.092 0.000 1.237 133 N CA -0.842 52.268 53.050 0.100 0.000 0.838 133 N CB 1.195 39.744 38.487 0.103 0.000 1.593 133 N HN 0.439 nan 8.380 nan 0.000 0.485 134 R N 0.282 120.848 120.500 0.110 0.000 2.621 134 R HA 0.776 5.116 4.340 -0.001 0.000 0.292 134 R C -1.070 175.294 176.300 0.108 0.000 0.969 134 R CA -0.830 55.315 56.100 0.075 0.000 0.887 134 R CB 0.687 30.997 30.300 0.017 0.000 1.180 134 R HN 0.534 nan 8.270 nan 0.000 0.450 135 V N 3.480 123.444 119.914 0.084 0.000 2.498 135 V HA 0.632 4.752 4.120 -0.001 0.000 0.279 135 V C 0.127 176.233 176.094 0.020 0.000 1.048 135 V CA -0.368 61.986 62.300 0.090 0.000 0.967 135 V CB 0.838 32.682 31.823 0.036 0.000 0.988 135 V HN 0.748 nan 8.190 nan 0.000 0.473 136 L N 3.005 124.258 121.223 0.051 0.000 2.466 136 L HA 0.451 4.791 4.340 -0.001 0.000 0.258 136 L C -0.209 176.672 176.870 0.019 0.000 0.973 136 L CA -0.433 54.393 54.840 -0.024 0.000 0.826 136 L CB 2.433 44.389 42.059 -0.172 0.000 1.372 136 L HN 0.576 nan 8.230 nan 0.000 0.409 137 S N 1.303 116.993 115.700 -0.017 0.000 2.439 137 S HA 0.655 5.124 4.470 -0.001 0.000 0.282 137 S C -0.254 174.351 174.600 0.008 0.000 1.170 137 S CA -0.114 58.085 58.200 -0.003 0.000 1.054 137 S CB 0.099 63.287 63.200 -0.020 0.000 0.956 137 S HN 0.743 nan 8.310 nan 0.000 0.490 138 S N 4.059 119.780 115.700 0.034 0.000 2.755 138 S HA 0.532 5.002 4.470 -0.001 0.000 0.286 138 S C -1.486 173.114 174.600 -0.000 0.000 1.207 138 S CA -1.025 57.199 58.200 0.040 0.000 0.892 138 S CB 1.093 64.382 63.200 0.149 0.000 1.240 138 S HN 0.628 nan 8.310 nan 0.000 0.525 139 K N 1.154 121.536 120.400 -0.029 0.000 2.483 139 K HA 0.494 4.813 4.320 -0.001 0.000 0.256 139 K C -1.326 175.165 176.600 -0.182 0.000 0.961 139 K CA -0.676 55.566 56.287 -0.075 0.000 0.873 139 K CB 0.656 33.127 32.500 -0.048 0.000 1.107 139 K HN 0.652 nan 8.250 nan 0.000 0.432 140 L N 4.119 125.153 121.223 -0.314 0.000 2.462 140 L HA 0.107 4.447 4.340 -0.001 0.000 0.283 140 L C 0.192 176.849 176.870 -0.354 0.000 1.166 140 L CA -0.427 54.022 54.840 -0.651 0.000 0.964 140 L CB -0.137 41.180 42.059 -1.235 0.000 1.294 140 L HN 0.551 nan 8.230 nan 0.000 0.449 141 D N 1.132 121.431 120.400 -0.168 0.000 2.425 141 D HA 0.020 4.660 4.640 -0.001 0.000 0.247 141 D C 1.157 177.575 176.300 0.196 0.000 1.147 141 D CA 0.212 54.227 54.000 0.026 0.000 0.879 141 D CB 1.401 42.225 40.800 0.040 0.000 1.179 141 D HN 0.360 nan 8.370 nan 0.000 0.456 142 S N 3.288 119.118 115.700 0.216 0.000 2.365 142 S HA -0.269 4.200 4.470 -0.001 0.000 0.225 142 S C 1.650 176.382 174.600 0.220 0.000 1.039 142 S CA 1.670 60.031 58.200 0.267 0.000 1.033 142 S CB -0.219 63.086 63.200 0.176 0.000 0.887 142 S HN 0.708 nan 8.310 nan 0.000 0.447 143 K N 1.155 121.649 120.400 0.157 0.000 2.442 143 K HA -0.032 4.287 4.320 -0.001 0.000 0.198 143 K C 1.116 177.811 176.600 0.157 0.000 1.044 143 K CA 1.441 57.801 56.287 0.123 0.000 0.948 143 K CB -0.121 32.427 32.500 0.080 0.000 0.762 143 K HN 0.278 nan 8.250 nan 0.000 0.472 144 E N 0.719 121.062 120.200 0.238 0.000 2.501 144 E HA 0.122 4.472 4.350 -0.001 0.000 0.200 144 E C -0.277 176.504 176.600 0.301 0.000 1.016 144 E CA -0.389 56.200 56.400 0.315 0.000 0.921 144 E CB 0.532 30.418 29.700 0.310 0.000 1.034 144 E HN 0.192 nan 8.360 nan 0.000 0.468 145 R N 0.754 121.304 120.500 0.084 0.000 2.679 145 R HA 0.166 4.506 4.340 -0.001 0.000 0.269 145 R C -0.416 175.773 176.300 -0.186 0.000 1.076 145 R CA -0.237 55.625 56.100 -0.396 0.000 1.160 145 R CB 0.486 30.560 30.300 -0.377 0.000 1.054 145 R HN 0.063 nan 8.270 nan 0.000 0.507 146 L N 4.501 125.525 121.223 -0.332 0.000 2.261 146 L HA 0.088 4.428 4.340 -0.001 0.000 0.289 146 L C 1.844 178.643 176.870 -0.118 0.000 1.059 146 L CA 0.011 54.733 54.840 -0.196 0.000 0.816 146 L CB 1.123 43.008 42.059 -0.290 0.000 1.191 146 L HN 1.027 nan 8.230 nan 0.000 0.431 147 T N 1.581 116.116 114.554 -0.031 0.000 2.567 147 T HA -0.236 4.114 4.350 -0.001 0.000 0.261 147 T C 1.124 175.814 174.700 -0.018 0.000 1.123 147 T CA 1.148 63.241 62.100 -0.011 0.000 1.166 147 T CB -0.612 68.266 68.868 0.016 0.000 0.860 147 T HN 0.397 nan 8.240 nan 0.000 0.436 148 V N 0.000 119.904 119.914 -0.017 0.000 2.409 148 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 148 V CA 0.000 62.300 62.300 0.001 0.000 1.235 148 V CB 0.000 31.829 31.823 0.010 0.000 1.184 148 V HN 0.000 nan 8.190 nan 0.000 0.556