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 2fu5_1_C DATA FIRST_RESID 3 DATA SEQUENCE KTYDYLFKLL LIGDSGVXXX XXXXXXXXXX XXXTFISTIG IDFKIRTIEL DATA SEQUENCE DGKRIKLQIW DTXXXXXXXX XTTAYYRGAM GIMLVYDITN EKSFDNIRNW DATA SEQUENCE IRNIEEHASA DVEKMILGNK XXVNDKRQVS KERGEKLALD YGIKFMETSA DATA SEQUENCE XXXINVENAF FTLARDIKAK MDKNWK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.456 176.600 -0.241 0.000 0.988 3 K CA 0.000 56.063 56.287 -0.373 0.000 0.838 3 K CB 0.000 32.211 32.500 -0.482 0.000 1.064 4 T N -1.131 113.324 114.554 -0.165 0.000 3.163 4 T HA 0.214 4.566 4.350 0.003 0.000 0.252 4 T C 0.018 174.800 174.700 0.137 0.000 1.056 4 T CA 0.142 62.258 62.100 0.027 0.000 0.947 4 T CB -0.660 68.281 68.868 0.121 0.000 1.016 4 T HN 0.533 nan 8.240 nan 0.000 0.554 5 Y N -2.771 117.507 120.300 -0.037 0.000 2.713 5 Y HA 0.631 5.183 4.550 0.003 0.000 0.335 5 Y C -0.544 175.316 175.900 -0.066 0.000 1.222 5 Y CA -1.388 56.686 58.100 -0.042 0.000 1.061 5 Y CB 0.441 38.871 38.460 -0.050 0.000 1.314 5 Y HN -0.189 nan 8.280 nan 0.000 0.453 6 D N -0.367 120.078 120.400 0.075 0.000 2.379 6 D HA 0.105 4.747 4.640 0.003 0.000 0.218 6 D C -0.738 175.389 176.300 -0.288 0.000 1.006 6 D CA 1.130 55.038 54.000 -0.153 0.000 0.893 6 D CB 0.681 41.406 40.800 -0.124 0.000 1.019 6 D HN 0.429 nan 8.370 nan 0.000 0.503 7 Y N 0.019 120.371 120.300 0.086 0.000 2.512 7 Y HA 0.475 5.026 4.550 0.003 0.000 0.348 7 Y C -0.710 175.119 175.900 -0.118 0.000 0.990 7 Y CA -1.214 56.861 58.100 -0.040 0.000 1.033 7 Y CB 2.065 40.295 38.460 -0.383 0.000 1.259 7 Y HN -0.278 nan 8.280 nan 0.000 0.461 8 L N 3.763 125.043 121.223 0.095 0.000 2.343 8 L HA 0.621 4.963 4.340 0.003 0.000 0.278 8 L C -1.945 175.042 176.870 0.195 0.000 0.996 8 L CA -0.684 54.136 54.840 -0.034 0.000 0.831 8 L CB 0.236 42.326 42.059 0.052 0.000 1.232 8 L HN 0.517 nan 8.230 nan 0.000 0.413 9 F N 3.824 123.807 119.950 0.055 0.000 2.436 9 F HA 0.496 5.025 4.527 0.003 0.000 0.340 9 F C 0.358 176.192 175.800 0.056 0.000 1.113 9 F CA -1.174 56.863 58.000 0.062 0.000 1.022 9 F CB 1.593 40.617 39.000 0.040 0.000 1.128 9 F HN 0.273 nan 8.300 nan 0.000 0.466 10 K N 5.060 125.639 120.400 0.299 0.000 2.248 10 K HA 0.589 4.911 4.320 0.003 0.000 0.281 10 K C -0.921 175.840 176.600 0.269 0.000 1.054 10 K CA -0.316 56.149 56.287 0.297 0.000 0.903 10 K CB 1.326 34.012 32.500 0.311 0.000 1.077 10 K HN 0.525 nan 8.250 nan 0.000 0.474 11 L N 4.167 125.567 121.223 0.295 0.000 2.370 11 L HA 0.567 4.909 4.340 0.003 0.000 0.266 11 L C -0.723 176.313 176.870 0.277 0.000 1.002 11 L CA -1.104 53.884 54.840 0.246 0.000 0.818 11 L CB 1.411 43.629 42.059 0.264 0.000 1.325 11 L HN 0.384 nan 8.230 nan 0.000 0.418 12 L N 3.489 124.822 121.223 0.183 0.000 2.346 12 L HA 0.604 4.946 4.340 0.003 0.000 0.276 12 L C -0.835 176.089 176.870 0.090 0.000 1.006 12 L CA -0.654 54.263 54.840 0.128 0.000 0.817 12 L CB 2.086 44.171 42.059 0.043 0.000 1.272 12 L HN 0.408 nan 8.230 nan 0.000 0.421 13 L N 4.410 125.681 121.223 0.081 0.000 2.313 13 L HA 0.629 4.971 4.340 0.003 0.000 0.283 13 L C -0.640 176.188 176.870 -0.070 0.000 1.013 13 L CA -0.406 54.463 54.840 0.048 0.000 0.816 13 L CB 1.853 43.991 42.059 0.132 0.000 1.236 13 L HN 0.484 nan 8.230 nan 0.000 0.419 14 I N 2.098 122.567 120.570 -0.168 0.000 2.582 14 I HA 0.773 4.945 4.170 0.003 0.000 0.292 14 I C 0.407 176.376 176.117 -0.247 0.000 1.066 14 I CA -0.334 60.737 61.300 -0.381 0.000 1.053 14 I CB 2.114 39.650 38.000 -0.774 0.000 1.241 14 I HN 0.803 nan 8.210 nan 0.000 0.421 15 G N 4.463 113.167 108.800 -0.160 0.000 2.707 15 G HA2 -0.071 3.891 3.960 0.003 0.000 0.686 15 G HA3 -0.071 3.891 3.960 0.003 0.000 0.686 15 G C -1.623 173.314 174.900 0.061 0.000 1.315 15 G CA -0.835 44.285 45.100 0.033 0.000 0.832 15 G HN 0.584 nan 8.290 nan 0.000 0.573 16 D N -0.766 119.696 120.400 0.103 0.000 2.714 16 D HA 0.854 5.496 4.640 0.003 0.000 0.278 16 D C 0.635 176.990 176.300 0.092 0.000 1.102 16 D CA 0.345 54.397 54.000 0.086 0.000 1.108 16 D CB 1.707 42.558 40.800 0.085 0.000 1.444 16 D HN 1.313 nan 8.370 nan 0.000 0.568 17 S N -1.807 113.934 115.700 0.069 0.000 2.815 17 S HA 0.739 5.211 4.470 0.003 0.000 0.296 17 S C 0.045 174.674 174.600 0.047 0.000 1.224 17 S CA -0.594 57.643 58.200 0.062 0.000 0.938 17 S CB 1.145 64.368 63.200 0.038 0.000 1.285 17 S HN 0.574 nan 8.310 nan 0.000 0.549 18 G N 0.285 109.107 108.800 0.037 0.000 3.008 18 G HA2 0.669 4.631 3.960 0.003 0.000 0.181 18 G HA3 0.669 4.631 3.960 0.003 0.000 0.181 18 G C 0.547 175.459 174.900 0.020 0.000 1.309 18 G CA -0.297 44.821 45.100 0.030 0.000 1.009 18 G HN 1.741 nan 8.290 nan 0.000 0.584 37 F N 1.657 121.598 119.950 -0.015 0.000 2.147 37 F HA -0.134 4.394 4.527 0.001 0.000 0.301 37 F C 1.784 177.572 175.800 -0.019 0.000 1.084 37 F CA 1.670 59.661 58.000 -0.016 0.000 1.268 37 F CB -0.400 38.589 39.000 -0.018 0.000 1.009 37 F HN 0.378 nan 8.300 nan 0.000 0.486 38 I N 0.124 120.672 120.570 -0.038 0.000 2.500 38 I HA -0.170 4.002 4.170 0.003 0.000 0.252 38 I C 2.754 178.785 176.117 -0.143 0.000 1.142 38 I CA 1.461 62.681 61.300 -0.133 0.000 1.451 38 I CB -1.911 36.076 38.000 -0.022 0.000 1.093 38 I HN 0.341 nan 8.210 nan 0.000 0.430 39 S N 0.836 116.485 115.700 -0.086 0.000 2.382 39 S HA -0.188 4.284 4.470 0.003 0.000 0.228 39 S C 2.147 176.685 174.600 -0.102 0.000 1.027 39 S CA 1.850 60.007 58.200 -0.073 0.000 0.991 39 S CB -1.062 62.117 63.200 -0.035 0.000 0.823 39 S HN 0.596 nan 8.310 nan 0.000 0.469 40 T N 0.580 115.048 114.554 -0.143 0.000 2.777 40 T HA 0.054 4.406 4.350 0.003 0.000 0.266 40 T C 1.827 176.398 174.700 -0.216 0.000 1.040 40 T CA 1.038 63.042 62.100 -0.160 0.000 1.141 40 T CB -0.514 68.262 68.868 -0.154 0.000 0.868 40 T HN 0.320 nan 8.240 nan 0.000 0.444 41 I N 1.835 122.198 120.570 -0.344 0.000 2.277 41 I HA 0.279 4.451 4.170 0.003 0.000 0.243 41 I C 1.768 177.780 176.117 -0.175 0.000 1.094 41 I CA 1.253 62.368 61.300 -0.309 0.000 1.393 41 I CB -2.073 35.655 38.000 -0.453 0.000 1.078 41 I HN 0.699 nan 8.210 nan 0.000 0.417 42 G N 1.712 110.419 108.800 -0.155 0.000 2.712 42 G HA2 -0.110 3.852 3.960 0.003 0.000 0.686 42 G HA3 -0.110 3.852 3.960 0.003 0.000 0.686 42 G C -0.571 174.268 174.900 -0.101 0.000 1.181 42 G CA -0.916 44.127 45.100 -0.096 0.000 0.762 42 G HN 0.002 nan 8.290 nan 0.000 0.641 43 I N 2.076 122.594 120.570 -0.087 0.000 2.395 43 I HA 0.223 4.395 4.170 0.003 0.000 0.289 43 I C 1.227 177.292 176.117 -0.088 0.000 1.023 43 I CA -0.171 61.058 61.300 -0.119 0.000 1.350 43 I CB 1.353 39.281 38.000 -0.120 0.000 1.409 43 I HN 0.763 nan 8.210 nan 0.000 0.507 44 D N 6.057 126.366 120.400 -0.152 0.000 2.165 44 D HA 0.023 4.665 4.640 0.003 0.000 0.213 44 D C -0.015 176.229 176.300 -0.094 0.000 0.983 44 D CA 1.405 55.376 54.000 -0.048 0.000 0.881 44 D CB 0.407 41.164 40.800 -0.072 0.000 1.028 44 D HN 0.389 nan 8.370 nan 0.000 0.457 45 F N -1.730 118.014 119.950 -0.343 0.000 2.685 45 F HA 0.619 5.148 4.527 0.004 0.000 0.315 45 F C -1.094 174.449 175.800 -0.428 0.000 1.126 45 F CA -1.258 56.365 58.000 -0.628 0.000 0.950 45 F CB 1.148 39.347 39.000 -1.336 0.000 1.360 45 F HN -0.425 nan 8.300 nan 0.000 0.469 46 K N 1.538 121.822 120.400 -0.193 0.000 2.318 46 K HA 0.700 5.022 4.320 0.003 0.000 0.249 46 K C -1.456 175.082 176.600 -0.102 0.000 0.942 46 K CA -0.770 55.415 56.287 -0.171 0.000 0.808 46 K CB 3.004 35.389 32.500 -0.192 0.000 1.189 46 K HN 0.612 nan 8.250 nan 0.000 0.428 47 I N 2.503 123.018 120.570 -0.092 0.000 2.377 47 I HA 0.390 4.562 4.170 0.003 0.000 0.293 47 I C -0.184 175.845 176.117 -0.146 0.000 0.987 47 I CA -0.656 60.571 61.300 -0.121 0.000 1.185 47 I CB 1.332 39.279 38.000 -0.088 0.000 1.341 47 I HN 0.355 nan 8.210 nan 0.000 0.455 48 R N 3.444 123.840 120.500 -0.173 0.000 2.744 48 R HA 0.624 4.966 4.340 0.003 0.000 0.279 48 R C -1.215 174.980 176.300 -0.175 0.000 0.977 48 R CA -0.836 55.163 56.100 -0.168 0.000 0.906 48 R CB 2.625 32.806 30.300 -0.199 0.000 1.197 48 R HN 0.470 nan 8.270 nan 0.000 0.463 49 T N 3.556 118.026 114.554 -0.140 0.000 2.807 49 T HA 0.555 4.907 4.350 0.003 0.000 0.279 49 T C -0.034 174.598 174.700 -0.113 0.000 0.993 49 T CA -0.656 61.366 62.100 -0.130 0.000 0.970 49 T CB 0.807 69.625 68.868 -0.084 0.000 0.950 49 T HN 0.533 nan 8.240 nan 0.000 0.441 50 I N 0.062 120.541 120.570 -0.152 0.000 3.108 50 I HA 0.836 5.008 4.170 0.003 0.000 0.312 50 I C -0.842 175.239 176.117 -0.060 0.000 1.095 50 I CA -1.341 59.874 61.300 -0.142 0.000 1.000 50 I CB 2.480 40.172 38.000 -0.514 0.000 1.229 50 I HN 0.616 nan 8.210 nan 0.000 0.454 51 E N 3.917 124.152 120.200 0.059 0.000 2.222 51 E HA 0.712 5.064 4.350 0.003 0.000 0.267 51 E C -1.784 174.899 176.600 0.139 0.000 0.884 51 E CA -0.951 55.498 56.400 0.080 0.000 0.764 51 E CB 2.712 32.465 29.700 0.087 0.000 1.169 51 E HN 0.654 nan 8.360 nan 0.000 0.413 52 L N 2.520 123.798 121.223 0.092 0.000 2.409 52 L HA 0.319 4.661 4.340 0.003 0.000 0.272 52 L C -0.929 175.993 176.870 0.087 0.000 0.980 52 L CA -1.003 53.901 54.840 0.107 0.000 0.826 52 L CB 1.676 43.774 42.059 0.064 0.000 1.268 52 L HN 0.630 nan 8.230 nan 0.000 0.407 53 D N 3.055 123.507 120.400 0.086 0.000 2.708 53 D HA -0.195 4.447 4.640 0.003 0.000 0.236 53 D C 1.182 177.530 176.300 0.079 0.000 1.146 53 D CA 1.646 55.691 54.000 0.074 0.000 0.662 53 D CB -0.857 39.985 40.800 0.071 0.000 1.059 53 D HN 1.111 nan 8.370 nan 0.000 0.428 54 G N -1.458 107.388 108.800 0.077 0.000 2.184 54 G HA2 -0.393 3.569 3.960 0.003 0.000 0.264 54 G HA3 -0.393 3.569 3.960 0.003 0.000 0.264 54 G C 0.420 175.371 174.900 0.085 0.000 0.975 54 G CA 0.797 45.940 45.100 0.072 0.000 0.642 54 G HN 0.439 nan 8.290 nan 0.000 0.536 55 K N 0.553 121.020 120.400 0.112 0.000 2.156 55 K HA 0.647 4.969 4.320 0.003 0.000 0.271 55 K C 0.604 177.281 176.600 0.127 0.000 0.995 55 K CA -0.637 55.743 56.287 0.155 0.000 0.890 55 K CB 0.632 33.304 32.500 0.286 0.000 1.073 55 K HN 0.281 nan 8.250 nan 0.000 0.454 56 R N 3.232 123.807 120.500 0.125 0.000 2.216 56 R HA 0.307 4.649 4.340 0.003 0.000 0.332 56 R C -0.314 176.045 176.300 0.098 0.000 1.056 56 R CA -0.361 55.795 56.100 0.094 0.000 0.901 56 R CB 0.437 30.795 30.300 0.097 0.000 1.039 56 R HN 0.406 nan 8.270 nan 0.000 0.456 57 I N 3.361 123.916 120.570 -0.026 0.000 2.339 57 I HA 0.268 4.440 4.170 0.003 0.000 0.290 57 I C 0.058 176.029 176.117 -0.244 0.000 0.994 57 I CA -1.013 60.182 61.300 -0.174 0.000 1.191 57 I CB 1.355 39.153 38.000 -0.338 0.000 1.343 57 I HN 0.285 nan 8.210 nan 0.000 0.458 58 K N 6.208 126.413 120.400 -0.326 0.000 2.234 58 K HA 0.618 4.940 4.320 0.003 0.000 0.282 58 K C -0.916 175.487 176.600 -0.329 0.000 1.039 58 K CA -0.095 55.948 56.287 -0.406 0.000 0.928 58 K CB 0.881 32.925 32.500 -0.761 0.000 1.039 58 K HN 0.490 nan 8.250 nan 0.000 0.470 59 L N 3.493 124.569 121.223 -0.245 0.000 2.356 59 L HA 0.411 4.753 4.340 0.003 0.000 0.277 59 L C -0.434 176.334 176.870 -0.170 0.000 0.996 59 L CA -0.786 53.966 54.840 -0.147 0.000 0.822 59 L CB 1.941 43.924 42.059 -0.127 0.000 1.256 59 L HN 0.527 nan 8.230 nan 0.000 0.413 60 Q N 4.302 124.013 119.800 -0.150 0.000 2.368 60 Q HA 0.572 4.914 4.340 0.003 0.000 0.256 60 Q C -1.247 174.563 176.000 -0.318 0.000 0.980 60 Q CA -0.388 55.223 55.803 -0.321 0.000 0.887 60 Q CB 1.295 29.775 28.738 -0.430 0.000 1.221 60 Q HN 0.580 nan 8.270 nan 0.000 0.458 61 I N 3.668 124.010 120.570 -0.380 0.000 2.382 61 I HA 0.359 4.531 4.170 0.003 0.000 0.286 61 I C -0.572 175.375 176.117 -0.283 0.000 1.002 61 I CA -0.748 60.438 61.300 -0.190 0.000 1.135 61 I CB 1.070 38.976 38.000 -0.156 0.000 1.288 61 I HN 0.477 nan 8.210 nan 0.000 0.448 62 W N 4.714 125.942 121.300 -0.119 0.000 2.361 62 W HA 0.265 4.926 4.660 0.003 0.000 0.309 62 W C -0.295 176.147 176.519 -0.129 0.000 1.122 62 W CA -0.217 57.010 57.345 -0.197 0.000 1.208 62 W CB 1.784 30.914 29.460 -0.549 0.000 1.246 62 W HN 0.402 nan 8.180 nan 0.000 0.490 63 D N 2.591 123.046 120.400 0.091 0.000 2.440 63 D HA 0.267 4.909 4.640 0.003 0.000 0.239 63 D C 0.061 176.405 176.300 0.073 0.000 1.084 63 D CA 0.037 54.074 54.000 0.062 0.000 0.843 63 D CB 1.429 42.242 40.800 0.021 0.000 1.097 63 D HN 0.079 nan 8.370 nan 0.000 0.531 75 T N 1.269 115.732 114.554 -0.152 0.000 3.820 75 T HA 0.767 5.119 4.350 0.003 0.000 0.224 75 T C 1.559 176.249 174.700 -0.016 0.000 0.869 75 T CA 0.396 62.529 62.100 0.056 0.000 0.932 75 T CB -0.058 68.850 68.868 0.067 0.000 1.259 75 T HN 0.665 nan 8.240 nan 0.000 0.676 76 A N 2.357 125.078 122.820 -0.165 0.000 1.952 76 A HA -0.031 4.291 4.320 0.003 0.000 0.206 76 A C 1.446 178.841 177.584 -0.316 0.000 1.213 76 A CA 1.455 53.291 52.037 -0.334 0.000 0.690 76 A CB -1.085 17.560 19.000 -0.592 0.000 0.854 76 A HN 0.930 nan 8.150 nan 0.000 0.485 77 Y N -2.636 117.495 120.300 -0.281 0.000 2.583 77 Y HA 0.463 5.015 4.550 0.003 0.000 0.294 77 Y C 1.384 177.119 175.900 -0.274 0.000 1.170 77 Y CA -1.024 56.841 58.100 -0.391 0.000 1.265 77 Y CB -1.444 36.549 38.460 -0.779 0.000 1.119 77 Y HN 0.436 nan 8.280 nan 0.000 0.522 78 Y N 0.674 120.958 120.300 -0.027 0.000 2.181 78 Y HA -0.135 4.418 4.550 0.004 0.000 0.288 78 Y C 1.902 177.792 175.900 -0.017 0.000 1.146 78 Y CA 0.501 58.601 58.100 -0.000 0.000 1.164 78 Y CB 0.154 38.627 38.460 0.022 0.000 0.982 78 Y HN 0.014 nan 8.280 nan 0.000 0.515 79 R N 1.006 121.588 120.500 0.137 0.000 2.480 79 R HA -0.026 4.316 4.340 0.003 0.000 0.303 79 R C 0.788 177.094 176.300 0.011 0.000 0.985 79 R CA 1.321 57.454 56.100 0.055 0.000 1.051 79 R CB -0.108 30.203 30.300 0.018 0.000 0.935 79 R HN 0.671 nan 8.270 nan 0.000 0.410 80 G N 2.792 111.606 108.800 0.024 0.000 2.490 80 G HA2 -0.308 3.654 3.960 0.003 0.000 0.214 80 G HA3 -0.308 3.654 3.960 0.003 0.000 0.214 80 G C 0.053 174.975 174.900 0.037 0.000 1.151 80 G CA 0.058 45.164 45.100 0.011 0.000 0.684 80 G HN 0.961 nan 8.290 nan 0.000 0.518 81 A N 1.581 124.421 122.820 0.033 0.000 2.567 81 A HA 0.514 4.836 4.320 0.003 0.000 0.240 81 A C 1.508 179.136 177.584 0.074 0.000 1.053 81 A CA 1.368 53.447 52.037 0.069 0.000 0.755 81 A CB -0.176 18.881 19.000 0.094 0.000 0.978 81 A HN 1.255 nan 8.150 nan 0.000 0.507 82 M N 2.013 121.657 119.600 0.074 0.000 2.382 82 M HA 0.336 4.818 4.480 0.003 0.000 0.247 82 M C 0.623 176.906 176.300 -0.028 0.000 1.104 82 M CA 0.740 56.048 55.300 0.014 0.000 1.030 82 M CB 0.085 32.675 32.600 -0.017 0.000 1.424 82 M HN 0.647 nan 8.290 nan 0.000 0.486 83 G N 1.766 110.578 108.800 0.021 0.000 2.746 83 G HA2 0.675 4.637 3.960 0.003 0.000 0.297 83 G HA3 0.675 4.637 3.960 0.003 0.000 0.297 83 G C -1.734 173.189 174.900 0.037 0.000 1.426 83 G CA -0.604 44.497 45.100 0.001 0.000 0.989 83 G HN 0.226 nan 8.290 nan 0.000 0.520 84 I N 1.497 122.072 120.570 0.007 0.000 2.478 84 I HA 0.335 4.507 4.170 0.003 0.000 0.287 84 I C -0.530 175.556 176.117 -0.052 0.000 1.042 84 I CA -0.740 60.564 61.300 0.007 0.000 1.067 84 I CB 2.326 40.349 38.000 0.038 0.000 1.233 84 I HN 0.376 nan 8.210 nan 0.000 0.431 85 M N 7.791 127.342 119.600 -0.081 0.000 2.080 85 M HA 0.445 4.927 4.480 0.003 0.000 0.350 85 M C -1.382 174.861 176.300 -0.094 0.000 1.173 85 M CA -0.048 55.159 55.300 -0.156 0.000 1.052 85 M CB 0.578 32.983 32.600 -0.325 0.000 1.577 85 M HN 0.400 nan 8.290 nan 0.000 0.455 86 L N 6.241 127.428 121.223 -0.061 0.000 2.262 86 L HA 0.568 4.910 4.340 0.003 0.000 0.288 86 L C -0.939 175.969 176.870 0.063 0.000 1.035 86 L CA -0.636 54.194 54.840 -0.017 0.000 0.820 86 L CB 0.917 42.989 42.059 0.022 0.000 1.204 86 L HN 0.422 nan 8.230 nan 0.000 0.424 87 V N 3.494 123.445 119.914 0.061 0.000 2.667 87 V HA 0.582 4.704 4.120 0.003 0.000 0.308 87 V C -0.692 175.536 176.094 0.224 0.000 1.048 87 V CA -0.719 61.627 62.300 0.076 0.000 0.928 87 V CB 1.651 33.487 31.823 0.021 0.000 1.004 87 V HN 0.630 nan 8.190 nan 0.000 0.444 88 Y N -0.025 120.341 120.300 0.109 0.000 2.638 88 Y HA 0.748 5.300 4.550 0.003 0.000 0.335 88 Y C -1.217 174.758 175.900 0.126 0.000 1.155 88 Y CA -1.519 56.670 58.100 0.148 0.000 1.046 88 Y CB 1.536 40.143 38.460 0.244 0.000 1.303 88 Y HN 0.531 nan 8.280 nan 0.000 0.460 89 D N 2.242 122.772 120.400 0.216 0.000 2.274 89 D HA 0.218 4.860 4.640 0.003 0.000 0.239 89 D C 0.937 177.372 176.300 0.224 0.000 1.104 89 D CA -0.520 53.548 54.000 0.113 0.000 0.840 89 D CB 1.129 42.000 40.800 0.117 0.000 1.100 89 D HN 0.744 nan 8.370 nan 0.000 0.477 90 I N 0.807 121.440 120.570 0.106 0.000 2.756 90 I HA -0.080 4.092 4.170 0.003 0.000 0.262 90 I C 1.218 177.412 176.117 0.127 0.000 1.225 90 I CA 0.775 62.179 61.300 0.174 0.000 1.472 90 I CB -0.138 37.915 38.000 0.088 0.000 1.094 90 I HN 0.169 nan 8.210 nan 0.000 0.454 91 T N 0.695 115.309 114.554 0.100 0.000 3.067 91 T HA 0.044 4.396 4.350 0.003 0.000 0.261 91 T C 0.365 175.119 174.700 0.089 0.000 1.110 91 T CA 0.612 62.757 62.100 0.075 0.000 1.113 91 T CB -0.484 68.417 68.868 0.055 0.000 0.917 91 T HN 0.425 nan 8.240 nan 0.000 0.499 92 N N 0.836 119.614 118.700 0.130 0.000 2.448 92 N HA 0.215 4.957 4.740 0.003 0.000 0.279 92 N C 0.384 175.997 175.510 0.172 0.000 1.025 92 N CA -0.352 52.776 53.050 0.131 0.000 0.898 92 N CB 1.662 40.224 38.487 0.125 0.000 1.303 92 N HN -0.027 nan 8.380 nan 0.000 0.495 93 E N 2.226 122.505 120.200 0.131 0.000 2.150 93 E HA -0.190 4.162 4.350 0.003 0.000 0.193 93 E C 1.066 177.767 176.600 0.169 0.000 0.985 93 E CA 1.081 57.566 56.400 0.143 0.000 0.814 93 E CB 0.258 30.014 29.700 0.094 0.000 0.752 93 E HN 0.391 nan 8.360 nan 0.000 0.466 94 K N 0.493 120.971 120.400 0.131 0.000 2.147 94 K HA -0.116 4.206 4.320 0.003 0.000 0.205 94 K C 2.068 178.748 176.600 0.134 0.000 1.049 94 K CA 1.565 57.919 56.287 0.111 0.000 0.936 94 K CB -0.313 32.238 32.500 0.086 0.000 0.722 94 K HN 0.196 nan 8.250 nan 0.000 0.446 95 S N -0.660 115.150 115.700 0.184 0.000 2.383 95 S HA -0.124 4.348 4.470 0.003 0.000 0.227 95 S C 1.999 176.749 174.600 0.251 0.000 1.026 95 S CA 0.701 59.040 58.200 0.233 0.000 0.981 95 S CB -0.683 62.685 63.200 0.279 0.000 0.818 95 S HN 0.323 nan 8.310 nan 0.000 0.472 96 F N 3.464 123.419 119.950 0.009 0.000 2.102 96 F HA -0.038 4.490 4.527 0.003 0.000 0.298 96 F C 1.846 177.561 175.800 -0.142 0.000 1.105 96 F CA 1.809 59.625 58.000 -0.307 0.000 1.239 96 F CB -0.676 38.071 39.000 -0.422 0.000 0.991 96 F HN 0.108 nan 8.300 nan 0.000 0.474 97 D N 0.237 120.598 120.400 -0.065 0.000 2.133 97 D HA -0.225 4.417 4.640 0.003 0.000 0.195 97 D C 1.825 178.041 176.300 -0.140 0.000 0.997 97 D CA 1.669 55.589 54.000 -0.133 0.000 0.840 97 D CB -0.654 40.143 40.800 -0.006 0.000 0.947 97 D HN 0.330 nan 8.370 nan 0.000 0.452 98 N N 0.135 118.820 118.700 -0.025 0.000 2.142 98 N HA -0.069 4.673 4.740 0.003 0.000 0.186 98 N C 1.753 177.371 175.510 0.180 0.000 1.023 98 N CA 0.279 53.364 53.050 0.058 0.000 0.852 98 N CB -0.105 38.477 38.487 0.157 0.000 0.998 98 N HN 0.103 nan 8.380 nan 0.000 0.424 99 I N 0.948 121.597 120.570 0.131 0.000 2.226 99 I HA -0.168 4.004 4.170 0.003 0.000 0.245 99 I C 2.290 178.377 176.117 -0.049 0.000 1.100 99 I CA 0.970 62.349 61.300 0.132 0.000 1.374 99 I CB -0.908 37.136 38.000 0.073 0.000 1.057 99 I HN 0.200 nan 8.210 nan 0.000 0.413 100 R N 0.894 121.194 120.500 -0.332 0.000 2.103 100 R HA -0.197 4.145 4.340 0.003 0.000 0.242 100 R C 1.888 178.087 176.300 -0.169 0.000 1.142 100 R CA 1.640 57.524 56.100 -0.360 0.000 0.960 100 R CB -0.065 29.902 30.300 -0.556 0.000 0.858 100 R HN 0.429 nan 8.270 nan 0.000 0.439 101 N N -0.752 117.866 118.700 -0.137 0.000 2.409 101 N HA -0.143 4.599 4.740 0.003 0.000 0.179 101 N C 1.249 176.681 175.510 -0.130 0.000 1.032 101 N CA 0.916 53.880 53.050 -0.143 0.000 0.898 101 N CB -0.145 38.223 38.487 -0.199 0.000 0.971 101 N HN 0.341 nan 8.380 nan 0.000 0.441 102 W N 1.503 122.753 121.300 -0.084 0.000 2.418 102 W HA 0.056 4.718 4.660 0.003 0.000 0.292 102 W C 1.948 178.421 176.519 -0.077 0.000 1.213 102 W CA 0.225 57.548 57.345 -0.038 0.000 1.283 102 W CB -0.171 29.284 29.460 -0.008 0.000 1.119 102 W HN -0.029 nan 8.180 nan 0.000 0.542 103 I N 0.040 120.641 120.570 0.052 0.000 2.226 103 I HA -0.296 3.876 4.170 0.003 0.000 0.245 103 I C 2.337 178.345 176.117 -0.180 0.000 1.100 103 I CA 1.347 62.534 61.300 -0.188 0.000 1.374 103 I CB -0.902 36.715 38.000 -0.638 0.000 1.057 103 I HN -0.103 nan 8.210 nan 0.000 0.413 104 R N 0.838 121.266 120.500 -0.120 0.000 2.113 104 R HA -0.253 4.089 4.340 0.003 0.000 0.244 104 R C 2.158 178.429 176.300 -0.049 0.000 1.142 104 R CA 2.251 58.325 56.100 -0.045 0.000 0.953 104 R CB -0.773 29.508 30.300 -0.032 0.000 0.860 104 R HN 0.404 nan 8.270 nan 0.000 0.438 105 N N 0.598 119.295 118.700 -0.004 0.000 2.309 105 N HA -0.067 4.675 4.740 0.003 0.000 0.182 105 N C 1.563 177.081 175.510 0.015 0.000 1.018 105 N CA 0.756 53.831 53.050 0.041 0.000 0.876 105 N CB 0.044 38.611 38.487 0.133 0.000 0.972 105 N HN 0.169 nan 8.380 nan 0.000 0.434 106 I N -0.166 120.411 120.570 0.011 0.000 2.353 106 I HA -0.139 4.033 4.170 0.003 0.000 0.248 106 I C 2.173 178.158 176.117 -0.221 0.000 1.119 106 I CA 0.675 61.860 61.300 -0.191 0.000 1.417 106 I CB -0.226 37.748 38.000 -0.044 0.000 1.078 106 I HN 0.152 nan 8.210 nan 0.000 0.421 107 E N 1.480 121.602 120.200 -0.131 0.000 2.049 107 E HA -0.289 4.063 4.350 0.003 0.000 0.198 107 E C 2.023 178.536 176.600 -0.145 0.000 1.007 107 E CA 2.189 58.530 56.400 -0.100 0.000 0.809 107 E CB -0.109 29.567 29.700 -0.039 0.000 0.749 107 E HN 0.660 nan 8.360 nan 0.000 0.450 108 E N -1.382 118.686 120.200 -0.219 0.000 2.046 108 E HA -0.191 4.161 4.350 0.003 0.000 0.190 108 E C 1.850 178.288 176.600 -0.270 0.000 0.982 108 E CA 1.272 57.499 56.400 -0.288 0.000 0.800 108 E CB -0.408 29.021 29.700 -0.451 0.000 0.756 108 E HN 0.367 nan 8.360 nan 0.000 0.449 109 H N 0.744 119.697 119.070 -0.195 0.000 2.525 109 H HA 0.406 4.964 4.556 0.004 0.000 0.275 109 H C 0.499 175.617 175.328 -0.350 0.000 0.984 109 H CA 0.726 56.637 56.048 -0.227 0.000 1.264 109 H CB 0.375 30.043 29.762 -0.157 0.000 1.432 109 H HN 0.259 nan 8.280 nan 0.000 0.549 110 A N 0.191 122.779 122.820 -0.388 0.000 2.320 110 A HA 0.448 4.770 4.320 0.003 0.000 0.334 110 A C 0.420 177.929 177.584 -0.126 0.000 1.147 110 A CA -0.424 51.433 52.037 -0.299 0.000 0.820 110 A CB 1.235 19.973 19.000 -0.437 0.000 1.218 110 A HN 0.159 nan 8.150 nan 0.000 0.482 111 S N -0.363 115.306 115.700 -0.052 0.000 2.576 111 S HA 0.345 4.817 4.470 0.003 0.000 0.272 111 S C 1.441 176.026 174.600 -0.025 0.000 1.352 111 S CA 0.148 58.335 58.200 -0.021 0.000 1.021 111 S CB 0.710 63.916 63.200 0.009 0.000 0.887 111 S HN 1.410 nan 8.310 nan 0.000 0.542 112 A N 1.881 124.693 122.820 -0.014 0.000 2.119 112 A HA 0.054 4.376 4.320 0.003 0.000 0.216 112 A C 1.271 178.848 177.584 -0.012 0.000 1.152 112 A CA 0.841 52.871 52.037 -0.013 0.000 0.708 112 A CB -0.176 18.819 19.000 -0.008 0.000 0.805 112 A HN 0.775 nan 8.150 nan 0.000 0.460 113 D N 0.584 120.980 120.400 -0.006 0.000 2.889 113 D HA 0.265 4.907 4.640 0.003 0.000 0.243 113 D C -0.907 175.382 176.300 -0.017 0.000 1.270 113 D CA 0.200 54.192 54.000 -0.013 0.000 0.838 113 D CB -0.044 40.758 40.800 0.004 0.000 1.040 113 D HN 0.043 nan 8.370 nan 0.000 0.480 114 V N 1.639 121.542 119.914 -0.019 0.000 2.409 114 V HA 0.201 4.323 4.120 0.003 0.000 0.291 114 V C 0.349 176.426 176.094 -0.029 0.000 1.020 114 V CA -1.019 61.270 62.300 -0.018 0.000 0.848 114 V CB 2.022 33.846 31.823 0.001 0.000 0.990 114 V HN -0.002 nan 8.190 nan 0.000 0.430 115 E N 3.896 124.066 120.200 -0.050 0.000 2.373 115 E HA 0.354 4.706 4.350 0.003 0.000 0.267 115 E C -0.477 176.103 176.600 -0.034 0.000 1.032 115 E CA -0.022 56.347 56.400 -0.052 0.000 0.889 115 E CB 1.185 30.834 29.700 -0.085 0.000 0.984 115 E HN 0.550 nan 8.360 nan 0.000 0.425 116 K N 1.555 121.941 120.400 -0.023 0.000 2.395 116 K HA 0.644 4.966 4.320 0.003 0.000 0.247 116 K C -0.313 176.276 176.600 -0.019 0.000 0.973 116 K CA -0.747 55.528 56.287 -0.019 0.000 0.828 116 K CB 2.405 34.901 32.500 -0.008 0.000 1.272 116 K HN 0.361 nan 8.250 nan 0.000 0.439 117 M N 2.362 121.943 119.600 -0.031 0.000 2.413 117 M HA 0.453 4.935 4.480 0.003 0.000 0.287 117 M C -1.976 174.322 176.300 -0.003 0.000 1.186 117 M CA -0.607 54.677 55.300 -0.026 0.000 0.927 117 M CB 1.677 34.220 32.600 -0.095 0.000 1.715 117 M HN 0.607 nan 8.290 nan 0.000 0.478 118 I N 4.448 125.064 120.570 0.076 0.000 2.377 118 I HA 0.451 4.623 4.170 0.003 0.000 0.293 118 I C -1.164 174.966 176.117 0.023 0.000 0.987 118 I CA -0.673 60.725 61.300 0.163 0.000 1.185 118 I CB 1.771 40.008 38.000 0.394 0.000 1.341 118 I HN 0.597 nan 8.210 nan 0.000 0.455 119 L N 5.457 126.663 121.223 -0.030 0.000 2.349 119 L HA 0.670 5.012 4.340 0.003 0.000 0.278 119 L C -0.080 176.556 176.870 -0.390 0.000 0.996 119 L CA -0.393 54.300 54.840 -0.245 0.000 0.825 119 L CB 1.580 43.517 42.059 -0.203 0.000 1.243 119 L HN 0.725 nan 8.230 nan 0.000 0.412 120 G N 3.914 112.346 108.800 -0.612 0.000 2.370 120 G HA2 0.242 4.204 3.960 0.003 0.000 0.317 120 G HA3 0.242 4.204 3.960 0.003 0.000 0.317 120 G C -0.960 173.646 174.900 -0.490 0.000 1.162 120 G CA -0.442 44.080 45.100 -0.964 0.000 0.922 120 G HN 0.639 nan 8.290 nan 0.000 0.454 121 N N 2.105 120.566 118.700 -0.399 0.000 2.399 121 N HA 0.423 5.165 4.740 0.003 0.000 0.295 121 N C -0.161 175.288 175.510 -0.102 0.000 1.048 121 N CA -0.251 52.687 53.050 -0.187 0.000 0.886 121 N CB 1.267 39.681 38.487 -0.121 0.000 1.185 121 N HN 0.611 nan 8.380 nan 0.000 0.487 126 N N -2.064 116.642 118.700 0.009 0.000 1.921 126 N HA 0.108 4.850 4.740 0.003 0.000 0.237 126 N C -0.342 175.176 175.510 0.013 0.000 1.352 126 N CA 0.021 53.077 53.050 0.010 0.000 0.805 126 N CB 0.512 39.004 38.487 0.008 0.000 1.159 126 N HN 0.225 nan 8.380 nan 0.000 0.473 127 D N 2.128 122.537 120.400 0.016 0.000 2.443 127 D HA 0.230 4.872 4.640 0.003 0.000 0.221 127 D C -0.778 175.535 176.300 0.022 0.000 1.097 127 D CA -0.056 53.955 54.000 0.018 0.000 0.865 127 D CB 0.786 41.597 40.800 0.019 0.000 1.034 127 D HN 0.168 nan 8.370 nan 0.000 0.511 128 K N 1.539 121.951 120.400 0.020 0.000 5.728 128 K HA -0.247 4.075 4.320 0.003 0.000 0.427 128 K C 0.188 176.804 176.600 0.027 0.000 1.056 128 K CA 0.296 56.596 56.287 0.022 0.000 1.274 128 K CB -0.442 32.072 32.500 0.023 0.000 1.831 128 K HN 0.443 nan 8.250 nan 0.000 0.384 129 R N 2.986 123.500 120.500 0.024 0.000 2.404 129 R HA -0.039 4.303 4.340 0.003 0.000 0.315 129 R C 0.489 176.804 176.300 0.024 0.000 1.032 129 R CA 0.508 56.625 56.100 0.028 0.000 0.992 129 R CB 0.437 30.751 30.300 0.023 0.000 0.959 129 R HN 0.493 nan 8.270 nan 0.000 0.428 130 Q N 2.592 122.412 119.800 0.034 0.000 2.247 130 Q HA 0.174 4.516 4.340 0.003 0.000 0.211 130 Q C -0.673 175.325 176.000 -0.004 0.000 0.861 130 Q CA -0.052 55.766 55.803 0.024 0.000 0.949 130 Q CB 1.516 30.279 28.738 0.043 0.000 1.115 130 Q HN 0.351 nan 8.270 nan 0.000 0.507 131 V N 1.553 121.460 119.914 -0.012 0.000 2.577 131 V HA 0.239 4.361 4.120 0.003 0.000 0.303 131 V C -0.112 175.933 176.094 -0.081 0.000 1.042 131 V CA -0.924 61.307 62.300 -0.114 0.000 0.872 131 V CB 1.857 33.576 31.823 -0.174 0.000 0.998 131 V HN 0.215 nan 8.190 nan 0.000 0.423 132 S N 3.502 119.124 115.700 -0.130 0.000 2.592 132 S HA 0.277 4.749 4.470 0.003 0.000 0.271 132 S C 1.019 175.573 174.600 -0.078 0.000 1.326 132 S CA -0.344 57.809 58.200 -0.078 0.000 1.024 132 S CB 1.236 64.389 63.200 -0.078 0.000 0.921 132 S HN 0.777 nan 8.310 nan 0.000 0.527 133 K N 1.045 121.442 120.400 -0.006 0.000 2.152 133 K HA -0.225 4.097 4.320 0.003 0.000 0.206 133 K C 2.097 178.610 176.600 -0.144 0.000 1.048 133 K CA 1.805 58.112 56.287 0.034 0.000 0.933 133 K CB -0.275 32.285 32.500 0.100 0.000 0.721 133 K HN 0.898 nan 8.250 nan 0.000 0.447 134 E N 0.698 120.825 120.200 -0.122 0.000 2.049 134 E HA -0.258 4.094 4.350 0.003 0.000 0.198 134 E C 1.957 178.440 176.600 -0.195 0.000 1.007 134 E CA 1.429 57.744 56.400 -0.142 0.000 0.809 134 E CB 0.009 29.658 29.700 -0.086 0.000 0.749 134 E HN 0.275 nan 8.360 nan 0.000 0.450 135 R N -0.355 120.017 120.500 -0.213 0.000 2.105 135 R HA -0.126 4.216 4.340 0.003 0.000 0.239 135 R C 2.514 178.711 176.300 -0.173 0.000 1.135 135 R CA 1.229 57.196 56.100 -0.221 0.000 0.967 135 R CB -0.473 29.563 30.300 -0.440 0.000 0.861 135 R HN 0.344 nan 8.270 nan 0.000 0.442 136 G N 0.771 109.369 108.800 -0.337 0.000 2.394 136 G HA2 -0.236 3.726 3.960 0.003 0.000 0.214 136 G HA3 -0.236 3.726 3.960 0.003 0.000 0.214 136 G C 1.051 175.473 174.900 -0.797 0.000 1.176 136 G CA 0.453 45.336 45.100 -0.361 0.000 0.786 136 G HN 0.307 nan 8.290 nan 0.000 0.533 137 E N 0.480 120.064 120.200 -1.027 0.000 2.049 137 E HA -0.138 4.214 4.350 0.003 0.000 0.198 137 E C 2.534 179.011 176.600 -0.205 0.000 1.007 137 E CA 1.128 57.175 56.400 -0.589 0.000 0.809 137 E CB -0.011 29.488 29.700 -0.335 0.000 0.749 137 E HN 0.183 nan 8.360 nan 0.000 0.450 138 K N 0.460 120.775 120.400 -0.141 0.000 2.155 138 K HA -0.100 4.222 4.320 0.003 0.000 0.203 138 K C 2.228 178.842 176.600 0.022 0.000 1.052 138 K CA 0.473 56.735 56.287 -0.043 0.000 0.948 138 K CB -0.321 32.157 32.500 -0.036 0.000 0.728 138 K HN 0.111 nan 8.250 nan 0.000 0.448 139 L N 1.407 122.673 121.223 0.073 0.000 2.046 139 L HA -0.081 4.261 4.340 0.003 0.000 0.208 139 L C 2.223 179.234 176.870 0.234 0.000 1.077 139 L CA 1.834 56.779 54.840 0.174 0.000 0.747 139 L CB -0.799 41.389 42.059 0.216 0.000 0.896 139 L HN 0.127 nan 8.230 nan 0.000 0.432 140 A N -0.547 122.379 122.820 0.176 0.000 1.883 140 A HA -0.232 4.090 4.320 0.003 0.000 0.217 140 A C 2.263 179.949 177.584 0.169 0.000 1.186 140 A CA 2.043 54.208 52.037 0.213 0.000 0.624 140 A CB -1.106 18.033 19.000 0.232 0.000 0.822 140 A HN 0.465 nan 8.150 nan 0.000 0.444 141 L N 0.208 121.483 121.223 0.087 0.000 2.042 141 L HA -0.200 4.142 4.340 0.003 0.000 0.210 141 L C 1.606 178.471 176.870 -0.008 0.000 1.076 141 L CA 2.388 57.250 54.840 0.037 0.000 0.749 141 L CB -0.700 41.361 42.059 0.004 0.000 0.893 141 L HN 0.358 nan 8.230 nan 0.000 0.432 142 D N -1.531 118.838 120.400 -0.051 0.000 2.221 142 D HA -0.221 4.421 4.640 0.003 0.000 0.204 142 D C 1.417 177.438 176.300 -0.465 0.000 0.982 142 D CA 1.571 55.403 54.000 -0.281 0.000 0.857 142 D CB -0.091 40.458 40.800 -0.419 0.000 0.934 142 D HN 0.499 nan 8.370 nan 0.000 0.475 143 Y N -1.233 119.074 120.300 0.012 0.000 2.481 143 Y HA 0.345 4.897 4.550 0.004 0.000 0.247 143 Y C 1.553 177.459 175.900 0.011 0.000 1.151 143 Y CA -0.013 58.093 58.100 0.010 0.000 1.238 143 Y CB 0.769 39.239 38.460 0.017 0.000 1.179 143 Y HN -0.064 nan 8.280 nan 0.000 0.524 144 G N 2.170 111.036 108.800 0.109 0.000 2.246 144 G HA2 -0.279 3.683 3.960 0.003 0.000 0.273 144 G HA3 -0.279 3.683 3.960 0.003 0.000 0.273 144 G C 0.052 175.004 174.900 0.086 0.000 1.055 144 G CA 0.588 45.730 45.100 0.071 0.000 0.851 144 G HN 0.509 nan 8.290 nan 0.000 0.500 145 I N -4.059 116.583 120.570 0.119 0.000 2.957 145 I HA 0.757 4.929 4.170 0.003 0.000 0.310 145 I C 0.136 176.323 176.117 0.116 0.000 1.063 145 I CA -1.679 59.681 61.300 0.101 0.000 1.033 145 I CB 1.611 39.672 38.000 0.102 0.000 1.230 145 I HN -0.102 nan 8.210 nan 0.000 0.447 146 K N 2.202 122.657 120.400 0.091 0.000 2.237 146 K HA 0.354 4.676 4.320 0.003 0.000 0.270 146 K C -1.215 175.492 176.600 0.178 0.000 1.015 146 K CA -0.132 56.221 56.287 0.110 0.000 0.949 146 K CB 1.134 33.663 32.500 0.048 0.000 0.976 146 K HN 0.520 nan 8.250 nan 0.000 0.472 147 F N 2.434 122.412 119.950 0.045 0.000 2.546 147 F HA 0.566 5.095 4.527 0.003 0.000 0.320 147 F C -0.915 174.905 175.800 0.034 0.000 1.076 147 F CA -0.948 57.089 58.000 0.062 0.000 0.928 147 F CB 1.631 40.691 39.000 0.101 0.000 1.189 147 F HN 0.447 nan 8.300 nan 0.000 0.465 148 M N 4.455 123.455 119.600 -0.999 0.000 2.470 148 M HA 0.356 4.838 4.480 0.003 0.000 0.285 148 M C -2.036 173.634 176.300 -1.050 0.000 1.213 148 M CA -0.383 54.451 55.300 -0.778 0.000 0.901 148 M CB 2.271 34.656 32.600 -0.358 0.000 1.718 148 M HN 0.807 nan 8.290 nan 0.000 0.469 149 E N 1.865 121.710 120.200 -0.592 0.000 2.234 149 E HA 0.468 4.820 4.350 0.003 0.000 0.266 149 E C -0.761 175.733 176.600 -0.178 0.000 0.877 149 E CA -0.604 55.588 56.400 -0.347 0.000 0.758 149 E CB 1.813 31.450 29.700 -0.105 0.000 1.170 149 E HN 0.755 nan 8.360 nan 0.000 0.415 150 T N 0.980 115.443 114.554 -0.151 0.000 2.698 150 T HA 0.151 4.503 4.350 0.003 0.000 0.295 150 T C 0.263 174.929 174.700 -0.056 0.000 1.007 150 T CA 0.037 62.081 62.100 -0.093 0.000 0.980 150 T CB 0.622 69.442 68.868 -0.080 0.000 1.036 150 T HN 1.034 nan 8.240 nan 0.000 0.526 151 S N -1.223 114.453 115.700 -0.040 0.000 3.391 151 S HA 0.177 4.649 4.470 0.003 0.000 0.458 151 S C -0.160 174.428 174.600 -0.019 0.000 0.812 151 S CA -0.041 58.144 58.200 -0.026 0.000 1.366 151 S CB -2.217 60.970 63.200 -0.020 0.000 0.943 151 S HN 2.278 nan 8.310 nan 0.000 0.680 157 N N -0.686 117.997 118.700 -0.028 0.000 2.934 157 N HA 0.506 5.248 4.740 0.003 0.000 0.253 157 N C 0.814 176.341 175.510 0.029 0.000 1.466 157 N CA 0.345 53.392 53.050 -0.005 0.000 0.858 157 N CB 2.476 40.965 38.487 0.003 0.000 1.459 157 N HN 0.017 nan 8.380 nan 0.000 0.532 158 V N 1.201 121.156 119.914 0.069 0.000 2.332 158 V HA -0.170 3.952 4.120 0.003 0.000 0.248 158 V C 2.319 178.606 176.094 0.320 0.000 1.055 158 V CA 2.020 64.422 62.300 0.169 0.000 1.038 158 V CB -0.640 31.290 31.823 0.178 0.000 0.651 158 V HN 0.734 nan 8.190 nan 0.000 0.450 159 E N 0.654 121.000 120.200 0.243 0.000 2.051 159 E HA -0.228 4.124 4.350 0.003 0.000 0.192 159 E C 2.164 179.011 176.600 0.412 0.000 0.991 159 E CA 1.470 58.070 56.400 0.334 0.000 0.799 159 E CB -0.122 29.709 29.700 0.217 0.000 0.748 159 E HN 0.676 nan 8.360 nan 0.000 0.449 160 N N 0.686 119.491 118.700 0.176 0.000 2.137 160 N HA -0.217 4.525 4.740 0.003 0.000 0.190 160 N C 1.835 177.434 175.510 0.147 0.000 1.017 160 N CA 1.272 54.380 53.050 0.098 0.000 0.859 160 N CB -0.345 38.137 38.487 -0.009 0.000 1.002 160 N HN 0.189 nan 8.380 nan 0.000 0.428 161 A N 1.200 124.076 122.820 0.093 0.000 1.883 161 A HA -0.102 4.220 4.320 0.003 0.000 0.217 161 A C 2.035 179.590 177.584 -0.049 0.000 1.186 161 A CA 1.115 53.130 52.037 -0.038 0.000 0.624 161 A CB -0.977 17.927 19.000 -0.160 0.000 0.822 161 A HN 0.172 nan 8.150 nan 0.000 0.444 162 F N -1.374 118.634 119.950 0.097 0.000 2.171 162 F HA -0.099 4.430 4.527 0.003 0.000 0.300 162 F C 2.022 177.844 175.800 0.037 0.000 1.090 162 F CA 1.359 59.390 58.000 0.051 0.000 1.293 162 F CB -0.527 38.479 39.000 0.009 0.000 1.013 162 F HN 0.227 nan 8.300 nan 0.000 0.486 163 F N -0.247 119.793 119.950 0.151 0.000 2.171 163 F HA -0.212 4.317 4.527 0.003 0.000 0.300 163 F C 2.456 178.283 175.800 0.045 0.000 1.090 163 F CA 1.642 59.694 58.000 0.087 0.000 1.293 163 F CB -1.057 37.978 39.000 0.057 0.000 1.013 163 F HN -0.178 nan 8.300 nan 0.000 0.486 164 T N 0.376 115.041 114.554 0.186 0.000 2.737 164 T HA -0.177 4.175 4.350 0.003 0.000 0.265 164 T C 1.935 176.647 174.700 0.019 0.000 1.038 164 T CA 1.120 63.264 62.100 0.074 0.000 1.144 164 T CB -0.548 68.337 68.868 0.028 0.000 0.866 164 T HN 0.065 nan 8.240 nan 0.000 0.434 165 L N 1.400 122.610 121.223 -0.021 0.000 2.042 165 L HA -0.017 4.325 4.340 0.003 0.000 0.210 165 L C 2.529 179.384 176.870 -0.024 0.000 1.076 165 L CA 1.915 56.721 54.840 -0.056 0.000 0.749 165 L CB -1.002 40.982 42.059 -0.125 0.000 0.893 165 L HN 0.237 nan 8.230 nan 0.000 0.432 166 A N -0.715 122.134 122.820 0.048 0.000 1.872 166 A HA -0.207 4.115 4.320 0.003 0.000 0.214 166 A C 2.513 180.151 177.584 0.090 0.000 1.187 166 A CA 1.484 53.604 52.037 0.138 0.000 0.614 166 A CB -0.624 18.460 19.000 0.140 0.000 0.826 166 A HN 0.465 nan 8.150 nan 0.000 0.442 167 R N -0.236 120.297 120.500 0.056 0.000 2.103 167 R HA -0.204 4.138 4.340 0.003 0.000 0.242 167 R C 1.207 177.492 176.300 -0.026 0.000 1.142 167 R CA 2.083 58.200 56.100 0.028 0.000 0.960 167 R CB -0.327 30.006 30.300 0.056 0.000 0.858 167 R HN 0.452 nan 8.270 nan 0.000 0.439 168 D N -0.059 120.314 120.400 -0.046 0.000 2.183 168 D HA -0.082 4.560 4.640 0.003 0.000 0.203 168 D C 1.830 178.045 176.300 -0.143 0.000 0.969 168 D CA 0.983 54.938 54.000 -0.076 0.000 0.842 168 D CB -0.007 40.755 40.800 -0.062 0.000 0.957 168 D HN 0.359 nan 8.370 nan 0.000 0.484 169 I N 0.552 120.980 120.570 -0.236 0.000 2.353 169 I HA -0.177 3.995 4.170 0.003 0.000 0.248 169 I C 2.365 178.234 176.117 -0.413 0.000 1.119 169 I CA 0.775 61.810 61.300 -0.440 0.000 1.417 169 I CB -0.047 37.440 38.000 -0.855 0.000 1.078 169 I HN -0.092 nan 8.210 nan 0.000 0.421 170 K N 1.548 121.793 120.400 -0.258 0.000 2.026 170 K HA -0.174 4.148 4.320 0.003 0.000 0.208 170 K C 2.236 178.796 176.600 -0.068 0.000 1.048 170 K CA 1.496 57.719 56.287 -0.106 0.000 0.929 170 K CB -0.122 32.302 32.500 -0.126 0.000 0.713 170 K HN 0.260 nan 8.250 nan 0.000 0.439 171 A N 1.590 124.369 122.820 -0.069 0.000 1.883 171 A HA -0.229 4.093 4.320 0.003 0.000 0.217 171 A C 2.021 179.566 177.584 -0.066 0.000 1.186 171 A CA 2.132 54.142 52.037 -0.045 0.000 0.624 171 A CB -0.577 18.399 19.000 -0.039 0.000 0.822 171 A HN 0.383 nan 8.150 nan 0.000 0.444 172 K N -0.372 119.965 120.400 -0.105 0.000 2.103 172 K HA -0.061 4.261 4.320 0.003 0.000 0.207 172 K C 1.904 178.398 176.600 -0.177 0.000 1.048 172 K CA 2.032 58.233 56.287 -0.143 0.000 0.930 172 K CB -0.381 32.023 32.500 -0.159 0.000 0.716 172 K HN 0.490 nan 8.250 nan 0.000 0.444 173 M N 0.383 119.917 119.600 -0.110 0.000 2.156 173 M HA -0.114 4.368 4.480 0.003 0.000 0.264 173 M C 1.133 177.431 176.300 -0.003 0.000 1.067 173 M CA 1.556 56.826 55.300 -0.049 0.000 1.131 173 M CB -0.230 32.489 32.600 0.199 0.000 1.368 173 M HN 0.131 nan 8.290 nan 0.000 0.416 174 D N 0.361 120.802 120.400 0.068 0.000 2.219 174 D HA -0.144 4.498 4.640 0.003 0.000 0.205 174 D C 1.820 178.126 176.300 0.011 0.000 0.970 174 D CA 1.084 55.139 54.000 0.092 0.000 0.851 174 D CB -0.223 40.644 40.800 0.111 0.000 0.943 174 D HN 0.372 nan 8.370 nan 0.000 0.488 175 K N 0.405 120.772 120.400 -0.056 0.000 2.137 175 K HA -0.073 4.249 4.320 0.003 0.000 0.202 175 K C 1.569 178.080 176.600 -0.148 0.000 1.052 175 K CA 0.467 56.706 56.287 -0.081 0.000 0.961 175 K CB 0.258 32.707 32.500 -0.085 0.000 0.741 175 K HN -0.124 nan 8.250 nan 0.000 0.452 176 N N 1.031 119.543 118.700 -0.313 0.000 2.030 176 N HA -0.164 4.578 4.740 0.003 0.000 0.194 176 N C 1.423 176.740 175.510 -0.322 0.000 1.074 176 N CA 1.811 54.526 53.050 -0.559 0.000 0.860 176 N CB -0.761 36.959 38.487 -1.278 0.000 1.055 176 N HN 0.368 nan 8.380 nan 0.000 0.429 177 W N 1.232 122.557 121.300 0.042 0.000 3.077 177 W HA 0.116 4.778 4.660 0.003 0.000 0.245 177 W C 0.516 177.055 176.519 0.033 0.000 1.316 177 W CA -0.432 56.934 57.345 0.035 0.000 1.537 177 W CB 0.140 29.622 29.460 0.037 0.000 1.131 177 W HN -0.123 nan 8.180 nan 0.000 0.695 178 K N 0.000 120.490 120.400 0.150 0.000 2.780 178 K HA 0.000 4.322 4.320 0.003 0.000 0.191 178 K CA 0.000 56.352 56.287 0.108 0.000 0.838 178 K CB 0.000 32.562 32.500 0.103 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543