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 3cue_1_L DATA FIRST_RESID 4 DATA SEQUENCE EYDYLFKLLL IGNSGVGKSC LLLRFSDDXX XXXYISTIGV DFKIKTVELD DATA SEQUENCE GKTVKLQIWD TAGQERFRTI TSSYYRGSHG IIIVYDVTDQ ESFNGVKMWL DATA SEQUENCE QEIDRYATST VLKLLVGNKC DLKDKRVVEY DVAKEFADAN KMPFLETSAL DATA SEQUENCE DSTNVEDAFL TMARQIKESM S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.587 176.600 -0.021 0.000 1.382 4 E CA 0.000 56.417 56.400 0.029 0.000 0.976 4 E CB 0.000 29.715 29.700 0.026 0.000 0.812 5 Y N 2.175 122.466 120.300 -0.014 0.000 3.359 5 Y HA -0.210 4.340 4.550 0.000 0.000 0.363 5 Y C 0.082 175.953 175.900 -0.048 0.000 1.209 5 Y CA 1.327 59.414 58.100 -0.021 0.000 1.506 5 Y CB 0.063 38.502 38.460 -0.034 0.000 1.124 5 Y HN 0.017 nan 8.280 nan 0.000 0.633 6 D N 0.733 121.161 120.400 0.047 0.000 2.318 6 D HA 0.065 4.705 4.640 0.000 0.000 0.294 6 D C -0.845 175.257 176.300 -0.330 0.000 1.091 6 D CA 0.266 54.162 54.000 -0.172 0.000 0.883 6 D CB 0.312 41.057 40.800 -0.093 0.000 1.545 6 D HN 0.533 nan 8.370 nan 0.000 0.513 7 Y N 0.819 121.060 120.300 -0.097 0.000 2.350 7 Y HA 0.503 5.053 4.550 0.000 0.000 0.338 7 Y C -0.525 175.047 175.900 -0.547 0.000 0.961 7 Y CA -0.936 56.952 58.100 -0.353 0.000 1.100 7 Y CB 2.073 40.213 38.460 -0.533 0.000 1.179 7 Y HN -0.217 nan 8.280 nan 0.000 0.454 8 L N 4.714 125.718 121.223 -0.365 0.000 2.313 8 L HA 0.596 4.936 4.340 0.000 0.000 0.283 8 L C -1.557 175.090 176.870 -0.371 0.000 1.013 8 L CA -0.573 54.093 54.840 -0.290 0.000 0.816 8 L CB 0.363 42.412 42.059 -0.018 0.000 1.236 8 L HN 0.494 nan 8.230 nan 0.000 0.419 9 F N 3.948 123.837 119.950 -0.101 0.000 2.493 9 F HA 0.460 4.987 4.527 0.001 0.000 0.329 9 F C 0.238 176.009 175.800 -0.050 0.000 1.126 9 F CA -1.032 56.743 58.000 -0.376 0.000 0.937 9 F CB 1.588 40.411 39.000 -0.295 0.000 1.146 9 F HN 0.232 nan 8.300 nan 0.000 0.442 10 K N 5.839 126.426 120.400 0.311 0.000 2.299 10 K HA 0.463 4.783 4.320 0.000 0.000 0.268 10 K C -1.083 175.616 176.600 0.166 0.000 1.075 10 K CA -0.276 56.143 56.287 0.220 0.000 0.936 10 K CB 0.981 33.459 32.500 -0.037 0.000 1.228 10 K HN 0.538 nan 8.250 nan 0.000 0.454 11 L N 5.467 126.824 121.223 0.224 0.000 2.287 11 L HA 0.483 4.824 4.340 0.000 0.000 0.287 11 L C -0.258 176.782 176.870 0.282 0.000 1.022 11 L CA -1.019 53.941 54.840 0.201 0.000 0.814 11 L CB 0.658 42.873 42.059 0.260 0.000 1.217 11 L HN 0.430 nan 8.230 nan 0.000 0.420 12 L N 1.853 123.192 121.223 0.193 0.000 2.316 12 L HA 0.510 4.850 4.340 0.000 0.000 0.280 12 L C -0.761 176.261 176.870 0.253 0.000 1.006 12 L CA -1.007 54.015 54.840 0.304 0.000 0.836 12 L CB 1.274 43.507 42.059 0.290 0.000 1.221 12 L HN 0.349 nan 8.230 nan 0.000 0.418 13 L N 5.881 127.291 121.223 0.311 0.000 2.574 13 L HA 0.225 4.565 4.340 0.000 0.000 0.281 13 L C 0.472 177.490 176.870 0.247 0.000 1.212 13 L CA 0.491 55.489 54.840 0.263 0.000 1.082 13 L CB -0.883 41.338 42.059 0.270 0.000 1.362 13 L HN 0.662 nan 8.230 nan 0.000 0.451 14 I N -1.342 119.373 120.570 0.241 0.000 2.472 14 I HA 0.854 5.024 4.170 0.000 0.000 0.290 14 I C 0.664 176.947 176.117 0.277 0.000 1.016 14 I CA 0.059 61.598 61.300 0.397 0.000 1.348 14 I CB 1.447 39.689 38.000 0.404 0.000 1.417 14 I HN 0.446 nan 8.210 nan 0.000 0.521 15 G N 4.466 113.238 108.800 -0.046 0.000 3.349 15 G HA2 0.250 4.210 3.960 0.000 0.000 0.155 15 G HA3 0.250 4.210 3.960 0.000 0.000 0.155 15 G C -1.245 172.995 174.900 -1.100 0.000 1.219 15 G CA -0.362 44.384 45.100 -0.589 0.000 1.356 15 G HN 0.619 nan 8.290 nan 0.000 0.687 16 N N -0.418 118.011 118.700 -0.453 0.000 2.537 16 N HA 0.302 5.042 4.740 0.000 0.000 0.281 16 N C 0.704 176.164 175.510 -0.084 0.000 1.097 16 N CA -0.039 52.851 53.050 -0.268 0.000 0.964 16 N CB 2.151 40.476 38.487 -0.271 0.000 1.588 16 N HN 0.190 nan 8.380 nan 0.000 0.511 17 S N 1.007 116.708 115.700 0.001 0.000 2.432 17 S HA -0.235 4.236 4.470 0.000 0.000 0.243 17 S C 1.723 176.327 174.600 0.006 0.000 1.069 17 S CA 2.130 60.345 58.200 0.026 0.000 1.047 17 S CB -0.104 63.128 63.200 0.054 0.000 0.854 17 S HN 0.775 nan 8.310 nan 0.000 0.474 18 G N 0.831 109.624 108.800 -0.012 0.000 2.421 18 G HA2 0.009 3.969 3.960 0.000 0.000 0.217 18 G HA3 0.009 3.969 3.960 0.000 0.000 0.217 18 G C 0.461 175.348 174.900 -0.021 0.000 1.143 18 G CA 0.253 45.344 45.100 -0.015 0.000 0.784 18 G HN 0.432 nan 8.290 nan 0.000 0.541 19 V N 1.879 121.775 119.914 -0.030 0.000 2.509 19 V HA 0.256 4.376 4.120 0.000 0.000 0.297 19 V C 1.616 177.707 176.094 -0.006 0.000 1.014 19 V CA 0.315 62.596 62.300 -0.031 0.000 1.127 19 V CB 0.534 32.337 31.823 -0.032 0.000 0.925 19 V HN 0.202 nan 8.190 nan 0.000 0.480 20 G N 4.478 113.274 108.800 -0.006 0.000 3.325 20 G HA2 -0.035 3.925 3.960 0.000 0.000 0.242 20 G HA3 -0.035 3.925 3.960 0.000 0.000 0.242 20 G C 1.175 176.091 174.900 0.026 0.000 1.120 20 G CA 0.184 45.289 45.100 0.009 0.000 1.778 20 G HN 1.007 nan 8.290 nan 0.000 0.610 21 K N -0.747 119.677 120.400 0.040 0.000 2.097 21 K HA -0.096 4.224 4.320 0.000 0.000 0.206 21 K C 2.160 178.802 176.600 0.071 0.000 1.049 21 K CA 1.635 57.963 56.287 0.069 0.000 0.933 21 K CB -0.256 32.296 32.500 0.088 0.000 0.717 21 K HN 0.127 nan 8.250 nan 0.000 0.442 22 S N 0.849 116.584 115.700 0.058 0.000 2.383 22 S HA -0.160 4.310 4.470 0.000 0.000 0.229 22 S C 2.127 176.747 174.600 0.033 0.000 1.030 22 S CA 1.228 59.458 58.200 0.050 0.000 1.002 22 S CB -0.560 62.665 63.200 0.042 0.000 0.829 22 S HN 0.466 nan 8.310 nan 0.000 0.467 23 C N 0.946 120.262 119.300 0.027 0.000 2.425 23 C HA -0.007 4.453 4.460 0.000 0.000 0.277 23 C C 2.481 177.481 174.990 0.018 0.000 1.280 23 C CA 0.524 59.551 59.018 0.016 0.000 1.744 23 C CB -1.313 26.434 27.740 0.012 0.000 1.989 23 C HN 0.507 nan 8.230 nan 0.000 0.491 24 L N 0.538 121.780 121.223 0.032 0.000 2.012 24 L HA -0.113 4.227 4.340 0.000 0.000 0.210 24 L C 2.285 179.160 176.870 0.009 0.000 1.073 24 L CA 1.899 56.761 54.840 0.035 0.000 0.748 24 L CB -0.708 41.392 42.059 0.069 0.000 0.891 24 L HN 0.316 nan 8.230 nan 0.000 0.431 25 L N -1.551 119.673 121.223 0.001 0.000 2.083 25 L HA -0.214 4.126 4.340 0.000 0.000 0.209 25 L C 2.479 179.322 176.870 -0.045 0.000 1.083 25 L CA 0.830 55.644 54.840 -0.043 0.000 0.752 25 L CB -0.716 41.338 42.059 -0.010 0.000 0.899 25 L HN 0.313 nan 8.230 nan 0.000 0.433 26 L N 0.287 121.496 121.223 -0.025 0.000 2.079 26 L HA -0.205 4.135 4.340 0.000 0.000 0.210 26 L C 2.736 179.590 176.870 -0.026 0.000 1.081 26 L CA 1.507 56.325 54.840 -0.037 0.000 0.752 26 L CB -0.448 41.591 42.059 -0.034 0.000 0.896 26 L HN 0.106 nan 8.230 nan 0.000 0.433 27 R N -1.100 119.404 120.500 0.006 0.000 2.105 27 R HA -0.213 4.127 4.340 0.000 0.000 0.239 27 R C 1.925 178.290 176.300 0.108 0.000 1.135 27 R CA 2.002 58.125 56.100 0.038 0.000 0.967 27 R CB -0.724 29.601 30.300 0.042 0.000 0.861 27 R HN 0.494 nan 8.270 nan 0.000 0.442 28 F N -0.364 119.546 119.950 -0.068 0.000 2.559 28 F HA 0.425 4.952 4.527 0.000 0.000 0.286 28 F C 0.563 176.328 175.800 -0.058 0.000 1.108 28 F CA -0.146 57.815 58.000 -0.064 0.000 1.436 28 F CB -0.577 38.374 39.000 -0.082 0.000 1.130 28 F HN -0.129 nan 8.300 nan 0.000 0.584 29 S N 1.651 117.118 115.700 -0.387 0.000 2.593 29 S HA -0.141 4.329 4.470 0.000 0.000 0.303 29 S C -0.482 173.889 174.600 -0.381 0.000 1.267 29 S CA -0.092 57.843 58.200 -0.442 0.000 1.047 29 S CB -0.310 62.764 63.200 -0.209 0.000 0.777 29 S HN 0.284 nan 8.310 nan 0.000 0.498 30 D N 4.919 125.102 120.400 -0.362 0.000 2.389 30 D HA 0.235 4.875 4.640 0.000 0.000 0.263 30 D C 0.451 176.673 176.300 -0.131 0.000 1.255 30 D CA 0.927 54.791 54.000 -0.226 0.000 0.914 30 D CB 0.039 40.729 40.800 -0.184 0.000 1.116 30 D HN 0.477 nan 8.370 nan 0.000 0.502 38 I N 0.323 120.987 120.570 0.156 0.000 6.480 38 I HA -0.226 3.945 4.170 0.000 0.000 0.126 38 I C -0.697 175.429 176.117 0.015 0.000 1.824 38 I CA 1.014 62.361 61.300 0.078 0.000 2.046 38 I CB -1.670 36.399 38.000 0.115 0.000 3.493 38 I HN 0.594 nan 8.210 nan 0.000 0.172 39 S N 1.503 117.186 115.700 -0.028 0.000 2.543 39 S HA 0.414 4.884 4.470 0.000 0.000 0.299 39 S C 0.448 175.002 174.600 -0.077 0.000 1.125 39 S CA -0.452 57.717 58.200 -0.053 0.000 1.098 39 S CB 1.005 64.165 63.200 -0.065 0.000 1.063 39 S HN 0.315 nan 8.310 nan 0.000 0.493 40 T N 3.865 118.388 114.554 -0.052 0.000 2.832 40 T HA 0.395 4.745 4.350 0.000 0.000 0.313 40 T C 0.191 174.874 174.700 -0.029 0.000 1.035 40 T CA -0.471 61.598 62.100 -0.052 0.000 0.950 40 T CB -0.338 68.515 68.868 -0.024 0.000 0.984 40 T HN 0.528 nan 8.240 nan 0.000 0.486 41 I N -0.139 120.411 120.570 -0.034 0.000 2.944 41 I HA 0.696 4.866 4.170 0.000 0.000 0.330 41 I C 0.699 176.821 176.117 0.009 0.000 1.482 41 I CA -0.905 60.390 61.300 -0.009 0.000 0.880 41 I CB 0.311 38.303 38.000 -0.013 0.000 1.728 41 I HN 0.725 nan 8.210 nan 0.000 0.561 42 G N 0.977 109.786 108.800 0.014 0.000 2.168 42 G HA2 0.431 4.392 3.960 0.000 0.000 0.066 42 G HA3 0.431 4.392 3.960 0.000 0.000 0.066 42 G C -1.107 173.827 174.900 0.057 0.000 0.769 42 G CA 0.285 45.444 45.100 0.097 0.000 1.176 42 G HN 0.919 nan 8.290 nan 0.000 0.423 43 V N -0.502 119.386 119.914 -0.044 0.000 2.624 43 V HA 0.643 4.763 4.120 0.000 0.000 0.294 43 V C -0.908 174.802 176.094 -0.640 0.000 1.077 43 V CA -0.248 61.967 62.300 -0.140 0.000 0.905 43 V CB 1.064 32.994 31.823 0.177 0.000 1.025 43 V HN 0.801 nan 8.190 nan 0.000 0.440 44 D N 3.691 123.847 120.400 -0.407 0.000 2.443 44 D HA 0.297 4.937 4.640 0.000 0.000 0.234 44 D C -0.676 175.328 176.300 -0.494 0.000 1.172 44 D CA 0.835 54.572 54.000 -0.440 0.000 0.878 44 D CB 0.389 41.102 40.800 -0.145 0.000 1.204 44 D HN 0.520 nan 8.370 nan 0.000 0.453 45 F N 1.021 120.939 119.950 -0.054 0.000 2.563 45 F HA 0.495 5.022 4.527 0.000 0.000 0.316 45 F C 0.328 176.106 175.800 -0.036 0.000 1.076 45 F CA -1.130 56.825 58.000 -0.076 0.000 0.921 45 F CB 2.006 40.896 39.000 -0.184 0.000 1.209 45 F HN -0.025 nan 8.300 nan 0.000 0.462 46 K N 3.716 124.240 120.400 0.206 0.000 2.565 46 K HA 0.529 4.849 4.320 0.000 0.000 0.249 46 K C -1.478 175.150 176.600 0.047 0.000 0.958 46 K CA -0.453 55.880 56.287 0.075 0.000 0.806 46 K CB 2.759 35.280 32.500 0.034 0.000 1.194 46 K HN 0.539 nan 8.250 nan 0.000 0.434 47 I N 3.190 123.747 120.570 -0.021 0.000 2.378 47 I HA 0.288 4.458 4.170 0.000 0.000 0.291 47 I C -0.378 175.668 176.117 -0.118 0.000 0.992 47 I CA -0.739 60.531 61.300 -0.050 0.000 1.154 47 I CB 1.512 39.459 38.000 -0.088 0.000 1.315 47 I HN 0.320 nan 8.210 nan 0.000 0.448 48 K N 4.034 124.371 120.400 -0.106 0.000 2.138 48 K HA 0.502 4.822 4.320 0.000 0.000 0.263 48 K C -0.676 175.886 176.600 -0.064 0.000 0.965 48 K CA -0.604 55.566 56.287 -0.195 0.000 0.868 48 K CB 1.875 34.225 32.500 -0.250 0.000 1.083 48 K HN 0.406 nan 8.250 nan 0.000 0.443 49 T N 2.279 116.794 114.554 -0.066 0.000 2.821 49 T HA 0.281 4.631 4.350 0.000 0.000 0.307 49 T C -0.732 174.054 174.700 0.145 0.000 1.034 49 T CA -0.709 61.410 62.100 0.032 0.000 0.953 49 T CB 0.329 69.198 68.868 0.002 0.000 0.968 49 T HN 0.389 nan 8.240 nan 0.000 0.462 50 V N 1.422 121.435 119.914 0.164 0.000 2.531 50 V HA 0.674 4.794 4.120 0.000 0.000 0.301 50 V C -0.420 175.749 176.094 0.126 0.000 1.034 50 V CA -1.238 61.170 62.300 0.179 0.000 0.865 50 V CB 1.798 33.751 31.823 0.217 0.000 0.995 50 V HN 0.642 nan 8.190 nan 0.000 0.424 51 E N 3.819 124.080 120.200 0.100 0.000 2.152 51 E HA 0.547 4.897 4.350 0.000 0.000 0.285 51 E C -1.175 175.462 176.600 0.062 0.000 1.043 51 E CA -0.262 56.185 56.400 0.079 0.000 0.839 51 E CB 1.207 30.947 29.700 0.067 0.000 1.069 51 E HN 0.737 nan 8.360 nan 0.000 0.399 52 L N 5.398 126.653 121.223 0.054 0.000 2.313 52 L HA 0.287 4.627 4.340 0.000 0.000 0.273 52 L C -1.054 175.823 176.870 0.011 0.000 1.028 52 L CA -0.292 54.563 54.840 0.026 0.000 0.871 52 L CB 1.031 43.097 42.059 0.011 0.000 1.242 52 L HN 0.625 nan 8.230 nan 0.000 0.434 53 D N 3.066 123.477 120.400 0.018 0.000 3.133 53 D HA -0.171 4.469 4.640 0.000 0.000 0.239 53 D C 1.342 177.664 176.300 0.037 0.000 1.136 53 D CA 1.129 55.142 54.000 0.020 0.000 0.898 53 D CB -1.023 39.782 40.800 0.008 0.000 0.959 53 D HN 0.936 nan 8.370 nan 0.000 0.415 54 G N 0.336 109.162 108.800 0.042 0.000 2.335 54 G HA2 -0.419 3.541 3.960 0.000 0.000 0.264 54 G HA3 -0.419 3.541 3.960 0.000 0.000 0.264 54 G C 0.445 175.391 174.900 0.076 0.000 0.990 54 G CA 1.082 46.214 45.100 0.052 0.000 0.647 54 G HN 0.445 nan 8.290 nan 0.000 0.561 55 K N 2.386 122.842 120.400 0.092 0.000 2.206 55 K HA 0.330 4.650 4.320 0.000 0.000 0.268 55 K C 0.484 177.176 176.600 0.154 0.000 1.111 55 K CA -0.057 56.329 56.287 0.165 0.000 0.955 55 K CB 0.324 32.952 32.500 0.213 0.000 1.406 55 K HN 0.259 nan 8.250 nan 0.000 0.427 56 T N 0.990 115.632 114.554 0.146 0.000 2.908 56 T HA 0.030 4.380 4.350 0.000 0.000 0.301 56 T C 0.462 175.257 174.700 0.159 0.000 1.019 56 T CA -0.143 62.038 62.100 0.135 0.000 1.152 56 T CB 0.737 69.683 68.868 0.131 0.000 0.966 56 T HN 0.098 nan 8.240 nan 0.000 0.540 57 V N 5.226 125.207 119.914 0.112 0.000 2.350 57 V HA 0.260 4.380 4.120 0.000 0.000 0.285 57 V C 0.020 176.133 176.094 0.031 0.000 1.014 57 V CA -0.800 61.537 62.300 0.063 0.000 0.831 57 V CB 1.321 33.207 31.823 0.105 0.000 1.000 57 V HN 0.671 nan 8.190 nan 0.000 0.433 58 K N 6.413 126.782 120.400 -0.052 0.000 2.267 58 K HA 0.440 4.760 4.320 0.000 0.000 0.282 58 K C -0.700 175.859 176.600 -0.069 0.000 1.078 58 K CA -0.158 56.064 56.287 -0.108 0.000 0.903 58 K CB 1.334 33.655 32.500 -0.299 0.000 1.111 58 K HN 0.528 nan 8.250 nan 0.000 0.475 59 L N 3.453 124.704 121.223 0.047 0.000 2.270 59 L HA 0.211 4.551 4.340 0.000 0.000 0.286 59 L C 0.579 177.533 176.870 0.139 0.000 1.059 59 L CA -0.312 54.631 54.840 0.172 0.000 0.839 59 L CB 0.899 43.126 42.059 0.279 0.000 1.221 59 L HN 0.414 nan 8.230 nan 0.000 0.431 60 Q N 4.487 124.380 119.800 0.156 0.000 2.314 60 Q HA 0.429 4.769 4.340 0.000 0.000 0.257 60 Q C -0.903 175.318 176.000 0.369 0.000 0.975 60 Q CA -0.400 55.509 55.803 0.176 0.000 0.933 60 Q CB 0.968 29.800 28.738 0.156 0.000 1.195 60 Q HN 0.570 nan 8.270 nan 0.000 0.426 61 I N 4.139 124.925 120.570 0.360 0.000 2.339 61 I HA 0.189 4.359 4.170 0.000 0.000 0.290 61 I C -0.930 175.584 176.117 0.661 0.000 0.994 61 I CA -0.747 60.851 61.300 0.497 0.000 1.191 61 I CB 0.762 38.978 38.000 0.361 0.000 1.343 61 I HN 0.617 nan 8.210 nan 0.000 0.458 62 W N 5.145 126.665 121.300 0.366 0.000 2.226 62 W HA 0.189 4.850 4.660 0.000 0.000 0.379 62 W C 0.620 177.356 176.519 0.362 0.000 0.923 62 W CA -0.892 56.757 57.345 0.506 0.000 1.524 62 W CB -0.226 29.526 29.460 0.487 0.000 1.552 62 W HN 0.386 nan 8.180 nan 0.000 0.337 63 D N 1.966 122.624 120.400 0.430 0.000 2.736 63 D HA -0.075 4.565 4.640 0.000 0.000 0.228 63 D C 0.743 177.193 176.300 0.249 0.000 1.077 63 D CA 0.413 54.583 54.000 0.283 0.000 1.096 63 D CB -0.120 40.783 40.800 0.171 0.000 1.138 63 D HN 0.063 nan 8.370 nan 0.000 0.461 64 T N -0.084 114.680 114.554 0.350 0.000 2.932 64 T HA 0.456 4.806 4.350 0.000 0.000 0.312 64 T C -0.054 174.783 174.700 0.228 0.000 1.071 64 T CA 0.100 62.381 62.100 0.302 0.000 1.128 64 T CB 0.654 69.758 68.868 0.394 0.000 0.984 64 T HN 0.303 nan 8.240 nan 0.000 0.549 65 A N 2.028 124.948 122.820 0.167 0.000 2.583 65 A HA 0.988 5.308 4.320 0.000 0.000 0.299 65 A C 0.048 177.741 177.584 0.181 0.000 1.258 65 A CA -0.334 51.810 52.037 0.177 0.000 0.682 65 A CB 1.193 20.268 19.000 0.125 0.000 1.332 65 A HN 1.771 nan 8.150 nan 0.000 0.485 66 G N -1.941 107.015 108.800 0.260 0.000 2.238 66 G HA2 0.496 4.456 3.960 0.000 0.000 0.276 66 G HA3 0.496 4.456 3.960 0.000 0.000 0.276 66 G C -0.893 174.315 174.900 0.514 0.000 1.744 66 G CA 0.589 45.904 45.100 0.358 0.000 0.912 66 G HN 1.051 nan 8.290 nan 0.000 0.744 67 Q N 0.520 120.490 119.800 0.284 0.000 2.167 67 Q HA 0.209 4.550 4.340 0.000 0.000 0.251 67 Q C 1.668 177.674 176.000 0.010 0.000 0.768 67 Q CA 1.473 57.340 55.803 0.106 0.000 0.944 67 Q CB 0.423 29.192 28.738 0.052 0.000 1.179 67 Q HN 0.758 nan 8.270 nan 0.000 0.478 68 E N 0.415 120.662 120.200 0.077 0.000 2.101 68 E HA -0.035 4.315 4.350 0.000 0.000 0.194 68 E C 0.924 177.569 176.600 0.076 0.000 0.950 68 E CA 0.089 56.505 56.400 0.026 0.000 0.917 68 E CB -0.482 29.232 29.700 0.022 0.000 0.963 68 E HN 0.190 nan 8.360 nan 0.000 0.476 69 R N 0.467 121.022 120.500 0.092 0.000 2.688 69 R HA -0.058 4.282 4.340 0.000 0.000 0.214 69 R C 0.618 176.984 176.300 0.110 0.000 1.592 69 R CA 0.202 56.344 56.100 0.070 0.000 1.418 69 R CB -0.813 29.499 30.300 0.020 0.000 0.919 69 R HN 0.140 nan 8.270 nan 0.000 0.495 70 F N 1.477 121.384 119.950 -0.072 0.000 2.171 70 F HA -0.079 4.448 4.527 0.000 0.000 0.300 70 F C 2.338 178.015 175.800 -0.204 0.000 1.090 70 F CA 1.104 59.035 58.000 -0.115 0.000 1.293 70 F CB -0.197 38.774 39.000 -0.049 0.000 1.013 70 F HN 0.100 nan 8.300 nan 0.000 0.486 71 R N -1.173 119.357 120.500 0.050 0.000 2.083 71 R HA -0.174 4.166 4.340 0.000 0.000 0.237 71 R C 2.371 178.602 176.300 -0.116 0.000 1.137 71 R CA 1.917 57.995 56.100 -0.038 0.000 0.951 71 R CB -0.976 29.327 30.300 0.006 0.000 0.851 71 R HN 0.199 nan 8.270 nan 0.000 0.434 72 T N 0.680 115.174 114.554 -0.100 0.000 2.812 72 T HA -0.040 4.310 4.350 0.000 0.000 0.264 72 T C 1.853 176.373 174.700 -0.301 0.000 1.042 72 T CA 0.778 62.812 62.100 -0.110 0.000 1.140 72 T CB 0.014 68.859 68.868 -0.039 0.000 0.870 72 T HN 0.013 nan 8.240 nan 0.000 0.445 73 I N 2.276 122.530 120.570 -0.527 0.000 2.208 73 I HA -0.135 4.035 4.170 0.000 0.000 0.245 73 I C 2.879 178.393 176.117 -1.004 0.000 1.097 73 I CA 2.195 62.883 61.300 -1.021 0.000 1.363 73 I CB -1.733 35.864 38.000 -0.672 0.000 1.051 73 I HN 0.522 nan 8.210 nan 0.000 0.413 74 T N -2.573 111.406 114.554 -0.958 0.000 2.770 74 T HA -0.126 4.224 4.350 0.000 0.000 0.263 74 T C 2.152 176.201 174.700 -1.086 0.000 1.039 74 T CA 1.622 62.859 62.100 -1.438 0.000 1.142 74 T CB -0.580 67.448 68.868 -1.400 0.000 0.868 74 T HN 0.177 nan 8.240 nan 0.000 0.435 75 S N 0.584 115.991 115.700 -0.488 0.000 2.357 75 S HA -0.044 4.427 4.470 0.000 0.000 0.221 75 S C 2.439 177.080 174.600 0.069 0.000 1.031 75 S CA 1.368 59.558 58.200 -0.016 0.000 0.982 75 S CB -0.803 62.486 63.200 0.149 0.000 0.853 75 S HN 0.561 nan 8.310 nan 0.000 0.458 76 S N -0.078 115.695 115.700 0.121 0.000 2.357 76 S HA 0.007 4.477 4.470 0.000 0.000 0.221 76 S C 1.635 176.372 174.600 0.228 0.000 1.031 76 S CA 1.218 59.542 58.200 0.208 0.000 0.982 76 S CB -0.431 62.917 63.200 0.248 0.000 0.853 76 S HN 0.659 nan 8.310 nan 0.000 0.458 77 Y N 0.243 120.538 120.300 -0.008 0.000 2.184 77 Y HA -0.036 4.514 4.550 0.000 0.000 0.290 77 Y C 2.299 178.197 175.900 -0.003 0.000 1.129 77 Y CA 0.406 58.562 58.100 0.093 0.000 1.144 77 Y CB -1.091 37.498 38.460 0.215 0.000 0.995 77 Y HN 0.265 nan 8.280 nan 0.000 0.513 78 Y N 1.092 121.415 120.300 0.039 0.000 2.224 78 Y HA -0.220 4.330 4.550 0.000 0.000 0.289 78 Y C 2.455 178.296 175.900 -0.098 0.000 1.146 78 Y CA 1.157 59.222 58.100 -0.060 0.000 1.182 78 Y CB -1.104 37.330 38.460 -0.043 0.000 0.983 78 Y HN 0.254 nan 8.280 nan 0.000 0.524 79 R N 0.118 120.677 120.500 0.098 0.000 2.105 79 R HA -0.050 4.290 4.340 0.000 0.000 0.239 79 R C 1.545 177.784 176.300 -0.101 0.000 1.135 79 R CA 1.393 57.499 56.100 0.011 0.000 0.967 79 R CB -1.155 29.162 30.300 0.029 0.000 0.861 79 R HN 0.237 nan 8.270 nan 0.000 0.442 80 G N 1.231 109.927 108.800 -0.173 0.000 3.213 80 G HA2 0.193 4.153 3.960 0.000 0.000 0.263 80 G HA3 0.193 4.153 3.960 0.000 0.000 0.263 80 G C -0.973 173.724 174.900 -0.339 0.000 0.829 80 G CA -0.453 44.503 45.100 -0.240 0.000 1.983 80 G HN 0.154 nan 8.290 nan 0.000 0.616 81 S N 0.425 115.930 115.700 -0.325 0.000 2.566 81 S HA 0.318 4.788 4.470 0.000 0.000 0.324 81 S C -0.017 174.426 174.600 -0.262 0.000 1.081 81 S CA -0.665 57.383 58.200 -0.252 0.000 1.105 81 S CB 0.792 63.898 63.200 -0.157 0.000 0.981 81 S HN 0.646 nan 8.310 nan 0.000 0.464 82 H N 0.908 119.937 119.070 -0.068 0.000 2.549 82 H HA 0.534 5.090 4.556 0.000 0.000 0.279 82 H C 0.884 176.130 175.328 -0.136 0.000 1.018 82 H CA -0.168 55.822 56.048 -0.098 0.000 1.175 82 H CB 0.533 30.223 29.762 -0.119 0.000 1.485 82 H HN 0.644 nan 8.280 nan 0.000 0.543 83 G N 0.500 109.310 108.800 0.016 0.000 2.658 83 G HA2 0.431 4.391 3.960 0.000 0.000 0.301 83 G HA3 0.431 4.391 3.960 0.000 0.000 0.301 83 G C -1.491 173.365 174.900 -0.072 0.000 1.481 83 G CA -0.866 44.194 45.100 -0.068 0.000 0.931 83 G HN 0.160 nan 8.290 nan 0.000 0.573 84 I N 2.567 123.080 120.570 -0.095 0.000 2.563 84 I HA 0.241 4.411 4.170 0.000 0.000 0.276 84 I C -0.548 175.541 176.117 -0.047 0.000 1.074 84 I CA -0.681 60.577 61.300 -0.070 0.000 1.124 84 I CB 1.612 39.546 38.000 -0.109 0.000 1.225 84 I HN 0.231 nan 8.210 nan 0.000 0.482 85 I N 6.534 127.088 120.570 -0.026 0.000 2.352 85 I HA 0.133 4.303 4.170 0.000 0.000 0.303 85 I C 0.590 176.776 176.117 0.115 0.000 1.194 85 I CA 0.326 61.637 61.300 0.017 0.000 1.518 85 I CB -0.745 37.288 38.000 0.056 0.000 1.489 85 I HN 0.382 nan 8.210 nan 0.000 0.702 86 I N 4.968 125.594 120.570 0.093 0.000 2.588 86 I HA 0.186 4.356 4.170 0.000 0.000 0.283 86 I C 0.025 176.229 176.117 0.145 0.000 1.119 86 I CA -0.095 61.275 61.300 0.116 0.000 1.419 86 I CB 0.490 38.548 38.000 0.096 0.000 1.394 86 I HN 0.085 nan 8.210 nan 0.000 0.562 87 V N 6.426 126.424 119.914 0.139 0.000 2.789 87 V HA 0.425 4.545 4.120 0.000 0.000 0.311 87 V C -0.571 175.645 176.094 0.203 0.000 1.073 87 V CA -0.726 61.699 62.300 0.207 0.000 0.921 87 V CB 1.712 33.644 31.823 0.183 0.000 1.009 87 V HN 0.697 nan 8.190 nan 0.000 0.426 88 Y N 0.108 120.424 120.300 0.028 0.000 2.833 88 Y HA 0.809 5.359 4.550 0.000 0.000 0.323 88 Y C -0.655 175.269 175.900 0.040 0.000 1.220 88 Y CA -1.200 56.925 58.100 0.042 0.000 1.174 88 Y CB 1.324 39.910 38.460 0.210 0.000 1.404 88 Y HN 0.464 nan 8.280 nan 0.000 0.607 89 D N -0.039 120.115 120.400 -0.410 0.000 2.248 89 D HA 0.351 4.991 4.640 0.000 0.000 0.246 89 D C -0.694 175.183 176.300 -0.705 0.000 1.027 89 D CA -0.408 53.297 54.000 -0.491 0.000 0.853 89 D CB 2.505 43.197 40.800 -0.179 0.000 1.243 89 D HN 0.484 nan 8.370 nan 0.000 0.462 90 V N 2.568 122.174 119.914 -0.513 0.000 2.940 90 V HA 0.183 4.303 4.120 0.000 0.000 0.366 90 V C 0.832 176.837 176.094 -0.148 0.000 1.353 90 V CA 0.157 62.271 62.300 -0.309 0.000 1.232 90 V CB 0.684 32.374 31.823 -0.221 0.000 1.278 90 V HN 0.644 nan 8.190 nan 0.000 0.546 91 T N -1.661 112.815 114.554 -0.131 0.000 3.417 91 T HA 0.137 4.487 4.350 0.000 0.000 0.279 91 T C 0.044 174.713 174.700 -0.052 0.000 0.918 91 T CA -0.062 61.994 62.100 -0.073 0.000 1.005 91 T CB 0.722 69.550 68.868 -0.066 0.000 1.212 91 T HN 0.313 nan 8.240 nan 0.000 0.510 92 D N 2.474 122.839 120.400 -0.058 0.000 2.458 92 D HA 0.189 4.829 4.640 0.000 0.000 0.258 92 D C 0.601 176.899 176.300 -0.004 0.000 1.134 92 D CA -0.158 53.825 54.000 -0.028 0.000 0.915 92 D CB 1.463 42.245 40.800 -0.029 0.000 1.028 92 D HN 0.259 nan 8.370 nan 0.000 0.508 93 Q N 1.153 120.965 119.800 0.020 0.000 2.449 93 Q HA -0.228 4.112 4.340 0.000 0.000 0.214 93 Q C 1.404 177.461 176.000 0.095 0.000 0.986 93 Q CA 1.228 57.079 55.803 0.080 0.000 0.893 93 Q CB 0.361 29.143 28.738 0.073 0.000 0.940 93 Q HN 0.208 nan 8.270 nan 0.000 0.477 94 E N 0.124 120.351 120.200 0.044 0.000 2.118 94 E HA -0.174 4.176 4.350 0.000 0.000 0.195 94 E C 1.785 178.402 176.600 0.028 0.000 0.992 94 E CA 1.647 58.064 56.400 0.028 0.000 0.804 94 E CB -0.452 29.253 29.700 0.008 0.000 0.741 94 E HN 0.313 nan 8.360 nan 0.000 0.458 95 S N -0.968 114.753 115.700 0.035 0.000 2.359 95 S HA -0.183 4.287 4.470 0.000 0.000 0.224 95 S C 1.918 176.569 174.600 0.086 0.000 1.035 95 S CA 1.236 59.449 58.200 0.022 0.000 1.018 95 S CB -0.735 62.467 63.200 0.004 0.000 0.876 95 S HN 0.436 nan 8.310 nan 0.000 0.448 96 F N 3.245 123.233 119.950 0.063 0.000 2.171 96 F HA -0.003 4.524 4.527 -0.000 0.000 0.300 96 F C 2.134 177.914 175.800 -0.032 0.000 1.090 96 F CA 1.656 59.723 58.000 0.111 0.000 1.293 96 F CB -0.740 38.383 39.000 0.205 0.000 1.013 96 F HN 0.281 nan 8.300 nan 0.000 0.486 97 N N 0.562 119.190 118.700 -0.120 0.000 2.166 97 N HA -0.148 4.593 4.740 0.000 0.000 0.186 97 N C 2.149 177.543 175.510 -0.192 0.000 1.019 97 N CA 1.331 54.259 53.050 -0.203 0.000 0.856 97 N CB -0.945 37.505 38.487 -0.062 0.000 0.993 97 N HN 0.475 nan 8.380 nan 0.000 0.426 98 G N 1.138 109.863 108.800 -0.126 0.000 2.442 98 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 98 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 98 G C 1.720 176.578 174.900 -0.070 0.000 1.141 98 G CA 0.768 45.818 45.100 -0.084 0.000 0.763 98 G HN 0.197 nan 8.290 nan 0.000 0.554 99 V N 0.903 120.715 119.914 -0.170 0.000 2.392 99 V HA -0.208 3.912 4.120 0.000 0.000 0.249 99 V C 2.718 178.869 176.094 0.095 0.000 1.059 99 V CA 2.156 64.425 62.300 -0.051 0.000 1.051 99 V CB -0.487 31.245 31.823 -0.151 0.000 0.658 99 V HN 0.388 nan 8.190 nan 0.000 0.455 100 K N -0.204 120.184 120.400 -0.020 0.000 2.026 100 K HA -0.184 4.136 4.320 0.000 0.000 0.208 100 K C 2.212 178.914 176.600 0.170 0.000 1.048 100 K CA 1.973 58.351 56.287 0.151 0.000 0.929 100 K CB -0.293 32.162 32.500 -0.075 0.000 0.713 100 K HN 0.398 nan 8.250 nan 0.000 0.439 101 M N -0.484 119.205 119.600 0.149 0.000 2.200 101 M HA -0.132 4.348 4.480 0.000 0.000 0.265 101 M C 1.548 177.996 176.300 0.246 0.000 1.066 101 M CA 1.443 56.853 55.300 0.184 0.000 1.127 101 M CB -0.056 32.658 32.600 0.191 0.000 1.379 101 M HN 0.183 nan 8.290 nan 0.000 0.420 102 W N 0.410 121.739 121.300 0.047 0.000 2.363 102 W HA -0.168 4.492 4.660 -0.000 0.000 0.296 102 W C 1.846 178.370 176.519 0.009 0.000 1.212 102 W CA 1.006 58.369 57.345 0.030 0.000 1.260 102 W CB -0.631 28.832 29.460 0.006 0.000 1.131 102 W HN 0.178 nan 8.180 nan 0.000 0.530 103 L N -0.108 121.235 121.223 0.201 0.000 2.079 103 L HA -0.239 4.101 4.340 0.000 0.000 0.210 103 L C 2.459 179.351 176.870 0.037 0.000 1.081 103 L CA 1.929 56.819 54.840 0.083 0.000 0.752 103 L CB -1.397 40.697 42.059 0.058 0.000 0.896 103 L HN -0.002 nan 8.230 nan 0.000 0.433 104 Q N -0.504 119.331 119.800 0.058 0.000 2.135 104 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 104 Q C 2.073 178.103 176.000 0.050 0.000 0.981 104 Q CA 1.500 57.330 55.803 0.045 0.000 0.856 104 Q CB -0.036 28.737 28.738 0.058 0.000 0.902 104 Q HN 0.409 nan 8.270 nan 0.000 0.425 105 E N 0.049 120.268 120.200 0.032 0.000 2.058 105 E HA -0.173 4.177 4.350 0.000 0.000 0.194 105 E C 2.050 178.766 176.600 0.193 0.000 0.997 105 E CA 1.363 57.832 56.400 0.114 0.000 0.801 105 E CB -0.292 29.349 29.700 -0.098 0.000 0.746 105 E HN 0.521 nan 8.360 nan 0.000 0.450 106 I N 1.478 122.059 120.570 0.017 0.000 2.264 106 I HA -0.265 3.905 4.170 0.000 0.000 0.248 106 I C 1.743 177.874 176.117 0.024 0.000 1.111 106 I CA 1.164 62.451 61.300 -0.022 0.000 1.382 106 I CB -0.361 37.571 38.000 -0.112 0.000 1.060 106 I HN -0.054 nan 8.210 nan 0.000 0.418 107 D N 0.744 121.152 120.400 0.013 0.000 2.149 107 D HA -0.147 4.494 4.640 0.000 0.000 0.198 107 D C 2.219 178.508 176.300 -0.018 0.000 0.990 107 D CA 1.247 55.242 54.000 -0.008 0.000 0.839 107 D CB -0.090 40.704 40.800 -0.011 0.000 0.948 107 D HN 0.257 nan 8.370 nan 0.000 0.460 108 R N -1.562 118.929 120.500 -0.014 0.000 2.365 108 R HA 0.148 4.488 4.340 0.000 0.000 0.223 108 R C 0.948 177.105 176.300 -0.239 0.000 0.899 108 R CA 0.045 56.065 56.100 -0.133 0.000 1.059 108 R CB 0.431 30.608 30.300 -0.204 0.000 1.086 108 R HN 0.259 nan 8.270 nan 0.000 0.522 109 Y N -0.804 119.511 120.300 0.025 0.000 2.498 109 Y HA 0.380 4.930 4.550 0.000 0.000 0.259 109 Y C 0.567 176.497 175.900 0.051 0.000 1.086 109 Y CA -0.250 57.885 58.100 0.059 0.000 1.287 109 Y CB 1.046 39.600 38.460 0.156 0.000 1.146 109 Y HN -0.119 nan 8.280 nan 0.000 0.523 110 A N 0.423 123.326 122.820 0.138 0.000 2.310 110 A HA 0.504 4.824 4.320 0.000 0.000 0.304 110 A C -0.103 177.476 177.584 -0.009 0.000 1.231 110 A CA -0.533 51.528 52.037 0.040 0.000 0.799 110 A CB 0.044 19.038 19.000 -0.011 0.000 1.162 110 A HN 0.062 nan 8.150 nan 0.000 0.486 111 T N 1.975 116.514 114.554 -0.025 0.000 2.946 111 T HA 0.050 4.401 4.350 0.000 0.000 0.311 111 T C 1.746 176.421 174.700 -0.042 0.000 1.063 111 T CA 0.846 62.925 62.100 -0.036 0.000 1.139 111 T CB 0.630 69.475 68.868 -0.038 0.000 0.994 111 T HN 0.737 nan 8.240 nan 0.000 0.547 112 S N 2.324 118.000 115.700 -0.040 0.000 2.453 112 S HA -0.209 4.262 4.470 0.000 0.000 0.250 112 S C 2.248 176.821 174.600 -0.045 0.000 1.044 112 S CA 1.856 60.031 58.200 -0.042 0.000 1.010 112 S CB -0.574 62.604 63.200 -0.037 0.000 0.793 112 S HN 0.837 nan 8.310 nan 0.000 0.493 113 T N 1.699 116.226 114.554 -0.045 0.000 2.788 113 T HA -0.031 4.319 4.350 0.000 0.000 0.268 113 T C 0.827 175.494 174.700 -0.055 0.000 1.044 113 T CA 0.608 62.681 62.100 -0.046 0.000 1.139 113 T CB -0.343 68.499 68.868 -0.044 0.000 0.867 113 T HN 0.252 nan 8.240 nan 0.000 0.454 114 V N 4.195 124.070 119.914 -0.064 0.000 2.555 114 V HA -0.033 4.087 4.120 0.000 0.000 0.299 114 V C 0.375 176.427 176.094 -0.070 0.000 1.012 114 V CA 0.198 62.454 62.300 -0.074 0.000 1.180 114 V CB -1.196 30.576 31.823 -0.084 0.000 0.887 114 V HN 0.344 nan 8.190 nan 0.000 0.476 115 L N 6.485 127.665 121.223 -0.071 0.000 2.319 115 L HA 0.507 4.847 4.340 0.000 0.000 0.280 115 L C 0.635 177.457 176.870 -0.081 0.000 1.099 115 L CA -0.428 54.368 54.840 -0.072 0.000 0.828 115 L CB 0.014 42.027 42.059 -0.077 0.000 1.150 115 L HN 0.706 nan 8.230 nan 0.000 0.442 116 K N 3.906 124.261 120.400 -0.075 0.000 2.512 116 K HA 0.912 5.233 4.320 0.000 0.000 0.272 116 K C -0.779 175.783 176.600 -0.063 0.000 1.033 116 K CA -0.924 55.319 56.287 -0.073 0.000 1.096 116 K CB 1.738 34.198 32.500 -0.066 0.000 1.498 116 K HN 0.537 nan 8.250 nan 0.000 0.629 117 L N -0.820 120.382 121.223 -0.035 0.000 2.921 117 L HA 0.376 4.716 4.340 0.000 0.000 0.261 117 L C -2.246 174.662 176.870 0.064 0.000 0.984 117 L CA -1.001 53.844 54.840 0.008 0.000 0.951 117 L CB 1.868 43.909 42.059 -0.029 0.000 1.495 117 L HN 0.640 nan 8.230 nan 0.000 0.414 118 L N 2.401 123.719 121.223 0.159 0.000 2.354 118 L HA 0.911 5.251 4.340 0.000 0.000 0.264 118 L C -1.296 175.833 176.870 0.432 0.000 1.008 118 L CA -0.425 54.528 54.840 0.187 0.000 0.819 118 L CB 2.208 44.310 42.059 0.071 0.000 1.339 118 L HN 0.356 nan 8.230 nan 0.000 0.420 119 V N 1.477 121.602 119.914 0.352 0.000 2.962 119 V HA 0.818 4.938 4.120 0.000 0.000 0.313 119 V C 0.032 176.561 176.094 0.724 0.000 1.099 119 V CA -0.577 62.060 62.300 0.561 0.000 0.971 119 V CB 1.801 33.849 31.823 0.375 0.000 1.028 119 V HN 0.874 nan 8.190 nan 0.000 0.430 120 G N 2.557 111.864 108.800 0.844 0.000 2.384 120 G HA2 0.606 4.566 3.960 0.000 0.000 0.316 120 G HA3 0.606 4.566 3.960 0.000 0.000 0.316 120 G C -0.540 174.538 174.900 0.296 0.000 1.160 120 G CA -0.514 45.000 45.100 0.690 0.000 0.936 120 G HN 0.740 nan 8.290 nan 0.000 0.455 121 N N 1.310 120.082 118.700 0.120 0.000 2.989 121 N HA 0.304 5.044 4.740 0.000 0.000 0.338 121 N C -0.123 175.363 175.510 -0.041 0.000 1.369 121 N CA -0.896 52.165 53.050 0.018 0.000 0.794 121 N CB 0.635 39.100 38.487 -0.037 0.000 1.359 121 N HN 0.156 nan 8.380 nan 0.000 0.609 122 K N -0.567 119.804 120.400 -0.049 0.000 3.196 122 K HA -0.189 4.131 4.320 0.000 0.000 0.261 122 K C 0.681 177.262 176.600 -0.033 0.000 0.872 122 K CA 0.260 56.516 56.287 -0.052 0.000 0.645 122 K CB -2.254 30.192 32.500 -0.090 0.000 1.433 122 K HN 0.674 nan 8.250 nan 0.000 0.471 123 C N -0.378 118.919 119.300 -0.006 0.000 2.697 123 C HA 0.106 4.566 4.460 0.000 0.000 0.267 123 C C 1.423 176.411 174.990 -0.004 0.000 1.278 123 C CA -0.258 58.763 59.018 0.006 0.000 1.708 123 C CB -0.196 27.558 27.740 0.024 0.000 1.860 123 C HN 0.395 nan 8.230 nan 0.000 0.589 124 D N 0.095 120.491 120.400 -0.008 0.000 2.355 124 D HA 0.081 4.721 4.640 0.000 0.000 0.206 124 D C 0.548 176.842 176.300 -0.011 0.000 1.010 124 D CA 0.354 54.348 54.000 -0.009 0.000 0.875 124 D CB 0.269 41.064 40.800 -0.008 0.000 0.966 124 D HN 0.383 nan 8.370 nan 0.000 0.512 125 L N 1.735 122.950 121.223 -0.013 0.000 2.923 125 L HA 0.184 4.524 4.340 0.000 0.000 0.231 125 L C 1.112 177.975 176.870 -0.012 0.000 1.300 125 L CA 0.049 54.881 54.840 -0.014 0.000 1.184 125 L CB 0.000 42.049 42.059 -0.017 0.000 1.511 125 L HN -0.310 nan 8.230 nan 0.000 0.448 126 K N -0.523 119.872 120.400 -0.009 0.000 2.432 126 K HA 0.011 4.331 4.320 0.000 0.000 0.196 126 K C 0.617 177.214 176.600 -0.004 0.000 1.038 126 K CA 0.605 56.889 56.287 -0.005 0.000 0.986 126 K CB 0.285 32.783 32.500 -0.002 0.000 0.782 126 K HN 0.533 nan 8.250 nan 0.000 0.485 127 D N 0.926 121.322 120.400 -0.006 0.000 2.378 127 D HA -0.070 4.570 4.640 0.000 0.000 0.227 127 D C 0.475 176.771 176.300 -0.006 0.000 1.012 127 D CA 1.028 55.025 54.000 -0.005 0.000 0.905 127 D CB 0.311 41.108 40.800 -0.006 0.000 0.895 127 D HN 0.187 nan 8.370 nan 0.000 0.532 128 K N 0.168 120.564 120.400 -0.008 0.000 2.722 128 K HA 0.081 4.401 4.320 0.000 0.000 0.174 128 K C 0.508 177.100 176.600 -0.012 0.000 1.173 128 K CA -0.254 56.028 56.287 -0.009 0.000 1.143 128 K CB 1.360 33.853 32.500 -0.010 0.000 0.850 128 K HN 0.043 nan 8.250 nan 0.000 0.477 129 R N -0.645 119.848 120.500 -0.012 0.000 2.896 129 R HA 0.418 4.758 4.340 0.000 0.000 0.258 129 R C 0.444 176.736 176.300 -0.013 0.000 1.240 129 R CA -0.532 55.558 56.100 -0.016 0.000 1.109 129 R CB 0.154 30.447 30.300 -0.011 0.000 1.081 129 R HN -0.134 nan 8.270 nan 0.000 0.562 130 V N -1.084 118.821 119.914 -0.015 0.000 5.713 130 V HA 0.103 4.223 4.120 0.000 0.000 0.090 130 V C 0.046 176.135 176.094 -0.008 0.000 0.847 130 V CA 0.056 62.349 62.300 -0.010 0.000 1.307 130 V CB 0.227 32.043 31.823 -0.011 0.000 2.300 130 V HN 0.689 nan 8.190 nan 0.000 0.453 131 V N 1.261 121.164 119.914 -0.019 0.000 2.617 131 V HA 0.252 4.372 4.120 0.000 0.000 0.304 131 V C -0.014 176.072 176.094 -0.015 0.000 1.040 131 V CA -0.066 62.205 62.300 -0.048 0.000 1.149 131 V CB -0.414 31.321 31.823 -0.146 0.000 0.914 131 V HN 0.630 nan 8.190 nan 0.000 0.487 132 E N 2.636 122.832 120.200 -0.006 0.000 2.322 132 E HA 0.191 4.542 4.350 0.000 0.000 0.257 132 E C 0.245 176.910 176.600 0.110 0.000 1.155 132 E CA -0.410 56.027 56.400 0.061 0.000 0.936 132 E CB 0.660 30.394 29.700 0.057 0.000 1.130 132 E HN 0.822 nan 8.360 nan 0.000 0.465 133 Y N 1.712 122.043 120.300 0.051 0.000 2.207 133 Y HA -0.230 4.320 4.550 0.000 0.000 0.287 133 Y C 1.291 177.245 175.900 0.091 0.000 1.156 133 Y CA 1.987 60.152 58.100 0.108 0.000 1.182 133 Y CB -0.072 38.444 38.460 0.093 0.000 0.979 133 Y HN 0.508 nan 8.280 nan 0.000 0.521 134 D N -0.616 119.725 120.400 -0.098 0.000 2.144 134 D HA -0.148 4.492 4.640 0.000 0.000 0.200 134 D C 2.416 178.637 176.300 -0.130 0.000 0.978 134 D CA 1.623 55.509 54.000 -0.190 0.000 0.833 134 D CB -0.553 40.204 40.800 -0.072 0.000 0.961 134 D HN 0.331 nan 8.370 nan 0.000 0.470 135 V N 1.417 121.275 119.914 -0.093 0.000 2.332 135 V HA -0.228 3.892 4.120 0.000 0.000 0.248 135 V C 2.543 178.592 176.094 -0.074 0.000 1.055 135 V CA 1.865 64.116 62.300 -0.081 0.000 1.038 135 V CB -1.041 30.703 31.823 -0.132 0.000 0.651 135 V HN 0.193 nan 8.190 nan 0.000 0.450 136 A N 0.237 122.944 122.820 -0.187 0.000 1.897 136 A HA -0.207 4.113 4.320 0.000 0.000 0.215 136 A C 2.279 179.872 177.584 0.016 0.000 1.181 136 A CA 2.041 53.965 52.037 -0.188 0.000 0.620 136 A CB -0.492 18.214 19.000 -0.491 0.000 0.821 136 A HN 0.483 nan 8.150 nan 0.000 0.443 137 K N 0.132 120.522 120.400 -0.017 0.000 2.103 137 K HA -0.199 4.121 4.320 0.000 0.000 0.207 137 K C 1.918 178.527 176.600 0.016 0.000 1.048 137 K CA 1.892 58.178 56.287 -0.002 0.000 0.930 137 K CB -0.148 32.178 32.500 -0.289 0.000 0.716 137 K HN 0.508 nan 8.250 nan 0.000 0.444 138 E N -0.585 119.624 120.200 0.015 0.000 2.046 138 E HA -0.157 4.194 4.350 0.000 0.000 0.190 138 E C 1.704 178.377 176.600 0.123 0.000 0.982 138 E CA 1.157 57.589 56.400 0.053 0.000 0.800 138 E CB -0.421 29.310 29.700 0.052 0.000 0.756 138 E HN 0.315 nan 8.360 nan 0.000 0.449 139 F N 0.863 120.822 119.950 0.014 0.000 2.134 139 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 139 F C 2.015 177.814 175.800 -0.000 0.000 1.097 139 F CA 1.566 59.579 58.000 0.020 0.000 1.264 139 F CB -0.816 38.229 39.000 0.075 0.000 1.001 139 F HN 0.145 nan 8.300 nan 0.000 0.479 140 A N -0.195 122.603 122.820 -0.036 0.000 1.873 140 A HA -0.167 4.153 4.320 0.000 0.000 0.215 140 A C 2.104 179.618 177.584 -0.117 0.000 1.186 140 A CA 1.809 53.770 52.037 -0.127 0.000 0.616 140 A CB -0.991 18.031 19.000 0.037 0.000 0.823 140 A HN 0.417 nan 8.150 nan 0.000 0.442 141 D N 0.109 120.483 120.400 -0.043 0.000 2.144 141 D HA -0.070 4.570 4.640 0.000 0.000 0.199 141 D C 2.213 178.471 176.300 -0.070 0.000 0.984 141 D CA 1.351 55.328 54.000 -0.039 0.000 0.834 141 D CB -0.248 40.546 40.800 -0.011 0.000 0.955 141 D HN 0.429 nan 8.370 nan 0.000 0.465 142 A N 1.210 123.978 122.820 -0.088 0.000 1.940 142 A HA -0.164 4.156 4.320 0.000 0.000 0.219 142 A C 1.885 179.378 177.584 -0.153 0.000 1.176 142 A CA 1.162 53.144 52.037 -0.092 0.000 0.631 142 A CB -0.291 18.677 19.000 -0.053 0.000 0.814 142 A HN 0.164 nan 8.150 nan 0.000 0.446 143 N N -0.538 118.009 118.700 -0.256 0.000 2.336 143 N HA 0.024 4.764 4.740 0.000 0.000 0.189 143 N C -0.607 174.809 175.510 -0.156 0.000 1.113 143 N CA 0.398 53.297 53.050 -0.251 0.000 0.858 143 N CB 0.120 38.361 38.487 -0.411 0.000 0.970 143 N HN 0.431 nan 8.380 nan 0.000 0.471 144 K N 0.365 120.695 120.400 -0.117 0.000 3.203 144 K HA -0.152 4.168 4.320 0.000 0.000 0.270 144 K C -0.471 176.083 176.600 -0.076 0.000 1.132 144 K CA 0.397 56.637 56.287 -0.078 0.000 0.794 144 K CB -1.449 31.011 32.500 -0.068 0.000 1.270 144 K HN 0.295 nan 8.250 nan 0.000 0.491 145 M N 0.908 120.461 119.600 -0.078 0.000 2.267 145 M HA 0.405 4.885 4.480 0.000 0.000 0.289 145 M C -2.708 173.588 176.300 -0.005 0.000 1.043 145 M CA -1.823 53.444 55.300 -0.055 0.000 0.928 145 M CB 2.176 34.722 32.600 -0.089 0.000 1.613 145 M HN -0.194 nan 8.290 nan 0.000 0.450 146 P HA 0.344 nan 4.420 nan 0.000 0.275 146 P C -1.488 175.923 177.300 0.185 0.000 1.266 146 P CA -0.078 63.065 63.100 0.071 0.000 0.793 146 P CB 0.773 32.493 31.700 0.035 0.000 1.074 147 F N 0.817 120.785 119.950 0.029 0.000 3.055 147 F HA 0.374 4.901 4.527 -0.000 0.000 0.358 147 F C -2.245 173.623 175.800 0.114 0.000 1.262 147 F CA -0.906 57.134 58.000 0.066 0.000 1.172 147 F CB -0.056 38.981 39.000 0.061 0.000 1.503 147 F HN -0.061 nan 8.300 nan 0.000 0.621 148 L N 4.036 125.055 121.223 -0.340 0.000 2.332 148 L HA 0.668 5.008 4.340 0.000 0.000 0.269 148 L C -0.005 176.489 176.870 -0.626 0.000 1.016 148 L CA -0.579 53.990 54.840 -0.451 0.000 0.809 148 L CB 1.680 43.647 42.059 -0.153 0.000 1.280 148 L HN 0.688 nan 8.230 nan 0.000 0.447 149 E N -0.743 119.166 120.200 -0.486 0.000 2.404 149 E HA 0.844 5.194 4.350 0.000 0.000 0.264 149 E C -1.570 175.003 176.600 -0.045 0.000 0.946 149 E CA -0.582 55.709 56.400 -0.182 0.000 0.806 149 E CB 2.151 31.759 29.700 -0.154 0.000 1.334 149 E HN 0.717 nan 8.360 nan 0.000 0.429 150 T N -1.379 113.206 114.554 0.053 0.000 2.977 150 T HA 0.313 4.664 4.350 0.000 0.000 0.345 150 T C -0.501 174.226 174.700 0.045 0.000 1.562 150 T CA -0.940 61.179 62.100 0.032 0.000 1.090 150 T CB 1.092 69.991 68.868 0.052 0.000 1.383 150 T HN 0.319 nan 8.240 nan 0.000 0.484 151 S N 0.394 116.104 115.700 0.017 0.000 2.572 151 S HA 0.390 4.860 4.470 0.000 0.000 0.262 151 S C 1.852 176.466 174.600 0.023 0.000 1.375 151 S CA -0.088 58.120 58.200 0.013 0.000 0.996 151 S CB 0.062 63.262 63.200 0.000 0.000 0.892 151 S HN 1.115 nan 8.310 nan 0.000 0.562 152 A N 0.092 122.919 122.820 0.012 0.000 1.930 152 A HA 0.111 4.431 4.320 0.000 0.000 0.215 152 A C 1.569 179.160 177.584 0.012 0.000 1.176 152 A CA 0.976 53.019 52.037 0.011 0.000 0.632 152 A CB -0.430 18.569 19.000 -0.003 0.000 0.819 152 A HN 0.537 nan 8.150 nan 0.000 0.445 153 L N -0.362 120.864 121.223 0.006 0.000 2.334 153 L HA 0.174 4.514 4.340 0.000 0.000 0.195 153 L C -0.079 176.794 176.870 0.005 0.000 1.281 153 L CA 0.770 55.612 54.840 0.004 0.000 1.004 153 L CB -0.710 41.348 42.059 -0.001 0.000 1.119 153 L HN 0.101 nan 8.230 nan 0.000 0.575 154 D N 1.006 121.407 120.400 0.001 0.000 2.470 154 D HA 0.184 4.824 4.640 0.000 0.000 0.226 154 D C -0.213 176.086 176.300 -0.001 0.000 1.196 154 D CA 0.233 54.232 54.000 -0.001 0.000 0.979 154 D CB 0.015 40.811 40.800 -0.006 0.000 1.059 154 D HN 0.222 nan 8.370 nan 0.000 0.515 155 S N -0.477 115.226 115.700 0.006 0.000 2.204 155 S HA 0.144 4.614 4.470 0.000 0.000 0.147 155 S C 0.853 175.461 174.600 0.012 0.000 1.711 155 S CA -0.752 57.453 58.200 0.009 0.000 1.274 155 S CB 0.734 63.950 63.200 0.025 0.000 1.257 155 S HN 0.052 nan 8.310 nan 0.000 0.404 156 T N 2.146 116.698 114.554 -0.004 0.000 3.113 156 T HA 0.008 4.358 4.350 0.000 0.000 0.263 156 T C 1.505 176.197 174.700 -0.014 0.000 1.143 156 T CA 0.604 62.694 62.100 -0.016 0.000 1.090 156 T CB -0.316 68.533 68.868 -0.033 0.000 0.922 156 T HN 0.545 nan 8.240 nan 0.000 0.521 157 N N 1.081 119.780 118.700 -0.001 0.000 2.396 157 N HA -0.018 4.722 4.740 0.000 0.000 0.180 157 N C 1.866 177.407 175.510 0.051 0.000 1.028 157 N CA 0.479 53.532 53.050 0.006 0.000 0.893 157 N CB -0.227 38.253 38.487 -0.012 0.000 0.967 157 N HN 0.275 nan 8.380 nan 0.000 0.440 158 V N 2.039 122.002 119.914 0.081 0.000 2.343 158 V HA -0.225 3.895 4.120 0.000 0.000 0.247 158 V C 2.057 178.293 176.094 0.236 0.000 1.051 158 V CA 1.589 63.993 62.300 0.173 0.000 1.036 158 V CB -0.539 31.386 31.823 0.170 0.000 0.654 158 V HN 0.339 nan 8.190 nan 0.000 0.451 159 E N 0.433 120.693 120.200 0.100 0.000 2.085 159 E HA -0.236 4.114 4.350 0.000 0.000 0.194 159 E C 1.904 178.575 176.600 0.119 0.000 0.994 159 E CA 1.519 57.955 56.400 0.059 0.000 0.801 159 E CB -0.359 29.267 29.700 -0.122 0.000 0.743 159 E HN 0.672 nan 8.360 nan 0.000 0.453 160 D N 1.250 121.683 120.400 0.056 0.000 2.149 160 D HA -0.160 4.480 4.640 0.000 0.000 0.198 160 D C 1.982 178.342 176.300 0.100 0.000 0.990 160 D CA 1.254 55.281 54.000 0.044 0.000 0.839 160 D CB -0.261 40.543 40.800 0.007 0.000 0.948 160 D HN 0.192 nan 8.370 nan 0.000 0.460 161 A N 0.582 123.491 122.820 0.148 0.000 1.940 161 A HA -0.162 4.158 4.320 0.000 0.000 0.219 161 A C 2.004 179.657 177.584 0.115 0.000 1.176 161 A CA 0.974 53.083 52.037 0.119 0.000 0.631 161 A CB -0.846 18.239 19.000 0.142 0.000 0.814 161 A HN 0.090 nan 8.150 nan 0.000 0.446 162 F N 0.102 120.083 119.950 0.052 0.000 2.128 162 F HA -0.050 4.477 4.527 0.000 0.000 0.295 162 F C 2.160 177.993 175.800 0.054 0.000 1.100 162 F CA 1.253 59.297 58.000 0.073 0.000 1.260 162 F CB -0.453 38.625 39.000 0.130 0.000 1.009 162 F HN 0.084 nan 8.300 nan 0.000 0.476 163 L N -1.021 120.342 121.223 0.233 0.000 2.079 163 L HA -0.228 4.113 4.340 0.000 0.000 0.210 163 L C 2.265 179.171 176.870 0.060 0.000 1.081 163 L CA 1.589 56.508 54.840 0.130 0.000 0.752 163 L CB -1.470 40.630 42.059 0.068 0.000 0.896 163 L HN 0.140 nan 8.230 nan 0.000 0.433 164 T N -0.284 114.294 114.554 0.040 0.000 2.788 164 T HA -0.159 4.191 4.350 0.000 0.000 0.268 164 T C 2.015 176.686 174.700 -0.049 0.000 1.044 164 T CA 1.279 63.375 62.100 -0.007 0.000 1.139 164 T CB -0.105 68.759 68.868 -0.007 0.000 0.867 164 T HN 0.222 nan 8.240 nan 0.000 0.454 165 M N 0.613 120.171 119.600 -0.069 0.000 2.132 165 M HA -0.031 4.449 4.480 0.000 0.000 0.263 165 M C 2.826 179.015 176.300 -0.186 0.000 1.065 165 M CA 1.384 56.599 55.300 -0.141 0.000 1.122 165 M CB -0.521 31.951 32.600 -0.214 0.000 1.365 165 M HN 0.314 nan 8.290 nan 0.000 0.411 166 A N 0.682 123.430 122.820 -0.120 0.000 1.873 166 A HA -0.158 4.162 4.320 0.000 0.000 0.215 166 A C 2.122 179.594 177.584 -0.187 0.000 1.186 166 A CA 1.466 53.395 52.037 -0.179 0.000 0.616 166 A CB -0.599 18.456 19.000 0.091 0.000 0.823 166 A HN 0.443 nan 8.150 nan 0.000 0.442 167 R N -0.683 119.766 120.500 -0.085 0.000 2.096 167 R HA -0.140 4.200 4.340 0.000 0.000 0.235 167 R C 2.453 178.688 176.300 -0.108 0.000 1.127 167 R CA 1.508 57.564 56.100 -0.073 0.000 0.968 167 R CB -0.351 29.926 30.300 -0.038 0.000 0.861 167 R HN 0.666 nan 8.270 nan 0.000 0.440 168 Q N 0.583 120.309 119.800 -0.124 0.000 2.061 168 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 168 Q C 2.147 178.059 176.000 -0.146 0.000 0.984 168 Q CA 1.554 57.286 55.803 -0.117 0.000 0.846 168 Q CB -0.090 28.581 28.738 -0.111 0.000 0.902 168 Q HN 0.410 nan 8.270 nan 0.000 0.421 169 I N 0.168 120.587 120.570 -0.251 0.000 2.315 169 I HA -0.204 3.966 4.170 0.000 0.000 0.248 169 I C 2.259 178.267 176.117 -0.182 0.000 1.117 169 I CA 0.787 61.917 61.300 -0.283 0.000 1.404 169 I CB -0.308 37.323 38.000 -0.615 0.000 1.071 169 I HN 0.007 nan 8.210 nan 0.000 0.419 170 K N 1.878 122.165 120.400 -0.189 0.000 2.103 170 K HA -0.189 4.131 4.320 0.000 0.000 0.207 170 K C 1.840 178.409 176.600 -0.052 0.000 1.048 170 K CA 1.627 57.858 56.287 -0.093 0.000 0.930 170 K CB -0.218 32.213 32.500 -0.115 0.000 0.716 170 K HN 0.389 nan 8.250 nan 0.000 0.444 171 E N -0.498 119.666 120.200 -0.059 0.000 2.106 171 E HA -0.100 4.251 4.350 0.000 0.000 0.192 171 E C 1.867 178.459 176.600 -0.013 0.000 0.984 171 E CA 1.280 57.660 56.400 -0.032 0.000 0.806 171 E CB 0.031 29.707 29.700 -0.039 0.000 0.750 171 E HN 0.262 nan 8.360 nan 0.000 0.458 172 S N 0.582 116.271 115.700 -0.018 0.000 2.383 172 S HA -0.026 4.444 4.470 0.000 0.000 0.227 172 S C 1.408 176.036 174.600 0.046 0.000 1.026 172 S CA 0.734 58.938 58.200 0.006 0.000 0.981 172 S CB 0.087 63.285 63.200 -0.003 0.000 0.818 172 S HN 0.230 nan 8.310 nan 0.000 0.472 173 M N 2.408 122.053 119.600 0.076 0.000 2.888 173 M HA 0.249 4.729 4.480 0.000 0.000 0.216 173 M C 0.031 176.404 176.300 0.122 0.000 1.291 173 M CA 0.270 55.656 55.300 0.144 0.000 1.105 173 M CB -1.178 31.582 32.600 0.266 0.000 1.581 173 M HN 0.052 nan 8.290 nan 0.000 0.439 174 S N 0.000 115.744 115.700 0.074 0.000 2.498 174 S HA 0.000 4.470 4.470 0.000 0.000 0.327 174 S CA 0.000 58.236 58.200 0.060 0.000 1.107 174 S CB 0.000 63.221 63.200 0.035 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517