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 1vbo_1_G DATA FIRST_RESID 2 DATA SEQUENCE SQTITVGPWG GPGGNGWDDG SYTGIRQIEL SYKEAIGSFS VIYDLNGDPF DATA SEQUENCE SGPKHTSKLP YKNVKIELKF PDEFLESVSG YTGPFSALAT PTPVVRSLTF DATA SEQUENCE KTNKGRTFGP YGDEEGTYFN LPIENGLIVG FKGRTGDLLD AIGIHMSL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.533 174.600 -0.111 0.000 1.055 2 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 2 S CB 0.000 63.142 63.200 -0.096 0.000 0.593 3 Q N -0.255 119.486 119.800 -0.099 0.000 2.416 3 Q HA 0.869 5.209 4.340 0.000 0.000 0.279 3 Q C -0.954 174.985 176.000 -0.102 0.000 1.101 3 Q CA -0.996 54.744 55.803 -0.105 0.000 0.830 3 Q CB 2.062 30.757 28.738 -0.071 0.000 1.402 3 Q HN 0.957 nan 8.270 nan 0.000 0.445 4 T N -2.106 112.389 114.554 -0.099 0.000 2.896 4 T HA 0.563 4.913 4.350 0.000 0.000 0.297 4 T C -0.136 174.566 174.700 0.003 0.000 1.108 4 T CA -0.865 61.199 62.100 -0.059 0.000 1.004 4 T CB 0.838 69.652 68.868 -0.090 0.000 1.159 4 T HN 0.577 nan 8.240 nan 0.000 0.499 5 I N 2.222 122.800 120.570 0.013 0.000 2.587 5 I HA 0.198 4.369 4.170 0.000 0.000 0.284 5 I C 0.255 176.403 176.117 0.052 0.000 1.134 5 I CA 0.376 61.687 61.300 0.018 0.000 1.410 5 I CB 0.598 38.603 38.000 0.010 0.000 1.392 5 I HN 0.698 nan 8.210 nan 0.000 0.545 6 T N 6.294 120.867 114.554 0.031 0.000 2.786 6 T HA 0.470 4.820 4.350 0.000 0.000 0.283 6 T C -0.365 174.274 174.700 -0.101 0.000 0.992 6 T CA -0.399 61.698 62.100 -0.004 0.000 0.954 6 T CB 1.695 70.583 68.868 0.034 0.000 0.934 6 T HN 0.186 nan 8.240 nan 0.000 0.440 7 V N 2.640 122.470 119.914 -0.139 0.000 2.769 7 V HA 0.927 5.047 4.120 0.000 0.000 0.312 7 V C 0.437 176.283 176.094 -0.415 0.000 1.061 7 V CA 0.396 62.581 62.300 -0.190 0.000 0.931 7 V CB 1.592 33.392 31.823 -0.038 0.000 1.010 7 V HN 1.292 nan 8.190 nan 0.000 0.433 8 G N 5.248 113.624 108.800 -0.708 0.000 2.730 8 G HA2 -0.036 3.924 3.960 0.000 0.000 0.686 8 G HA3 -0.036 3.924 3.960 0.000 0.000 0.686 8 G C -2.909 171.419 174.900 -0.953 0.000 1.343 8 G CA -0.508 43.749 45.100 -1.404 0.000 0.826 8 G HN 0.734 nan 8.290 nan 0.000 0.582 9 P HA 0.563 nan 4.420 nan 0.000 0.287 9 P C -0.775 176.105 177.300 -0.699 0.000 1.270 9 P CA -0.524 62.215 63.100 -0.602 0.000 0.844 9 P CB 0.842 32.296 31.700 -0.410 0.000 1.068 10 W N 1.120 122.167 121.300 -0.422 0.000 2.429 10 W HA 0.532 5.192 4.660 0.000 0.000 0.314 10 W C 0.558 176.844 176.519 -0.388 0.000 1.062 10 W CA 0.402 57.435 57.345 -0.521 0.000 1.211 10 W CB 1.832 30.612 29.460 -1.134 0.000 1.305 10 W HN 0.833 nan 8.180 nan 0.000 0.476 11 G N 1.193 109.957 108.800 -0.060 0.000 2.293 11 G HA2 0.257 4.217 3.960 0.000 0.000 0.282 11 G HA3 0.257 4.217 3.960 0.000 0.000 0.282 11 G C -0.681 174.201 174.900 -0.030 0.000 1.299 11 G CA -0.467 44.619 45.100 -0.024 0.000 1.018 11 G HN 0.675 nan 8.290 nan 0.000 0.478 12 G N -0.851 107.944 108.800 -0.009 0.000 2.552 12 G HA2 0.740 4.700 3.960 0.000 0.000 0.318 12 G HA3 0.740 4.700 3.960 0.000 0.000 0.318 12 G C -1.132 173.750 174.900 -0.031 0.000 1.240 12 G CA -0.287 44.808 45.100 -0.008 0.000 1.002 12 G HN 0.639 nan 8.290 nan 0.000 0.493 13 P HA 0.141 nan 4.420 nan 0.000 0.255 13 P C 1.013 178.307 177.300 -0.010 0.000 1.248 13 P CA 0.118 63.200 63.100 -0.030 0.000 0.807 13 P CB 0.418 32.102 31.700 -0.026 0.000 1.150 14 G N 0.130 108.935 108.800 0.010 0.000 2.653 14 G HA2 0.403 4.363 3.960 0.000 0.000 0.265 14 G HA3 0.403 4.363 3.960 0.000 0.000 0.265 14 G C 0.491 175.412 174.900 0.035 0.000 1.237 14 G CA 0.362 45.480 45.100 0.029 0.000 0.946 14 G HN 0.436 nan 8.290 nan 0.000 0.522 15 G N -0.493 108.339 108.800 0.053 0.000 2.641 15 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 15 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 15 G C -0.217 174.725 174.900 0.071 0.000 1.315 15 G CA 0.210 45.355 45.100 0.074 0.000 0.907 15 G HN 1.013 nan 8.290 nan 0.000 0.572 16 N N 0.035 118.802 118.700 0.111 0.000 2.362 16 N HA 0.570 5.311 4.740 0.000 0.000 0.298 16 N C 0.435 176.024 175.510 0.133 0.000 1.048 16 N CA 0.026 53.145 53.050 0.115 0.000 0.858 16 N CB 1.707 40.279 38.487 0.141 0.000 1.218 16 N HN 0.929 nan 8.380 nan 0.000 0.488 17 G N 1.421 110.254 108.800 0.055 0.000 2.442 17 G HA2 0.328 4.288 3.960 0.000 0.000 0.249 17 G HA3 0.328 4.288 3.960 0.000 0.000 0.249 17 G C -0.775 174.185 174.900 0.101 0.000 1.263 17 G CA -0.529 44.548 45.100 -0.038 0.000 0.846 17 G HN 0.618 nan 8.290 nan 0.000 0.555 18 W N 1.384 122.681 121.300 -0.006 0.000 3.107 18 W HA 0.658 5.318 4.660 0.000 0.000 0.331 18 W C -2.009 174.532 176.519 0.037 0.000 1.204 18 W CA -1.236 56.128 57.345 0.031 0.000 1.184 18 W CB 1.944 31.411 29.460 0.012 0.000 1.421 18 W HN 0.395 nan 8.180 nan 0.000 0.544 19 D N 1.490 122.165 120.400 0.457 0.000 2.736 19 D HA 0.142 4.783 4.640 0.000 0.000 0.243 19 D C -0.005 176.617 176.300 0.537 0.000 1.304 19 D CA -0.270 53.962 54.000 0.387 0.000 0.934 19 D CB 1.598 42.532 40.800 0.223 0.000 1.382 19 D HN 0.243 nan 8.370 nan 0.000 0.571 20 D N 2.206 123.029 120.400 0.705 0.000 2.347 20 D HA 0.208 4.848 4.640 0.000 0.000 0.215 20 D C 1.339 177.882 176.300 0.406 0.000 0.976 20 D CA 1.185 55.568 54.000 0.640 0.000 0.884 20 D CB 0.179 41.489 40.800 0.850 0.000 0.915 20 D HN 0.752 nan 8.370 nan 0.000 0.526 21 G N -0.273 108.685 108.800 0.264 0.000 2.615 21 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 21 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 21 G C -0.391 174.309 174.900 -0.333 0.000 1.339 21 G CA -0.281 44.741 45.100 -0.131 0.000 0.884 21 G HN 0.185 nan 8.290 nan 0.000 0.559 22 S N -0.547 114.736 115.700 -0.695 0.000 2.568 22 S HA 0.898 5.369 4.470 0.000 0.000 0.302 22 S C -0.928 173.051 174.600 -1.034 0.000 1.082 22 S CA -0.327 57.491 58.200 -0.636 0.000 1.009 22 S CB 1.682 64.609 63.200 -0.454 0.000 1.069 22 S HN 0.632 nan 8.310 nan 0.000 0.500 23 Y N -0.369 119.762 120.300 -0.281 0.000 3.175 23 Y HA 0.385 4.935 4.550 0.000 0.000 0.294 23 Y C 1.696 177.535 175.900 -0.102 0.000 1.750 23 Y CA -0.892 57.061 58.100 -0.245 0.000 1.054 23 Y CB 0.281 38.545 38.460 -0.327 0.000 1.465 23 Y HN 0.524 nan 8.280 nan 0.000 0.535 24 T N -0.564 114.077 114.554 0.145 0.000 3.044 24 T HA 0.447 4.797 4.350 0.000 0.000 0.255 24 T C 0.345 175.164 174.700 0.199 0.000 1.073 24 T CA 0.889 63.066 62.100 0.128 0.000 1.125 24 T CB 0.094 69.040 68.868 0.130 0.000 0.908 24 T HN 0.880 nan 8.240 nan 0.000 0.480 25 G N 0.493 109.421 108.800 0.213 0.000 2.340 25 G HA2 0.477 4.438 3.960 0.000 0.000 0.299 25 G HA3 0.477 4.438 3.960 0.000 0.000 0.299 25 G C -2.313 172.712 174.900 0.209 0.000 1.291 25 G CA -0.823 44.437 45.100 0.267 0.000 0.841 25 G HN 0.028 nan 8.290 nan 0.000 0.500 26 I N 0.422 121.110 120.570 0.197 0.000 2.436 26 I HA 0.562 4.732 4.170 0.000 0.000 0.289 26 I C 0.921 177.024 176.117 -0.023 0.000 1.010 26 I CA -0.783 60.572 61.300 0.092 0.000 1.098 26 I CB 1.682 39.795 38.000 0.188 0.000 1.266 26 I HN 0.750 nan 8.210 nan 0.000 0.434 27 R N 2.498 122.891 120.500 -0.179 0.000 2.142 27 R HA 0.252 4.592 4.340 0.000 0.000 0.204 27 R C 0.278 176.491 176.300 -0.144 0.000 1.059 27 R CA 0.312 56.320 56.100 -0.154 0.000 1.055 27 R CB 0.772 30.933 30.300 -0.231 0.000 0.976 27 R HN 0.631 nan 8.270 nan 0.000 0.483 28 Q N 0.414 120.075 119.800 -0.233 0.000 2.340 28 Q HA 0.438 4.779 4.340 0.000 0.000 0.276 28 Q C -1.750 174.017 176.000 -0.388 0.000 1.048 28 Q CA -0.505 55.133 55.803 -0.276 0.000 0.832 28 Q CB 2.167 30.768 28.738 -0.228 0.000 1.373 28 Q HN 0.053 nan 8.270 nan 0.000 0.409 29 I N 2.361 122.660 120.570 -0.451 0.000 2.465 29 I HA 0.391 4.561 4.170 0.000 0.000 0.291 29 I C -0.755 175.050 176.117 -0.521 0.000 1.014 29 I CA -0.559 60.385 61.300 -0.594 0.000 1.093 29 I CB 2.140 39.695 38.000 -0.742 0.000 1.267 29 I HN 0.552 nan 8.210 nan 0.000 0.431 30 E N 6.802 126.674 120.200 -0.547 0.000 2.185 30 E HA 0.575 4.925 4.350 0.000 0.000 0.261 30 E C -1.504 174.871 176.600 -0.375 0.000 0.879 30 E CA -0.729 55.438 56.400 -0.389 0.000 0.756 30 E CB 2.295 31.812 29.700 -0.304 0.000 1.152 30 E HN 0.390 nan 8.360 nan 0.000 0.416 31 L N 0.257 121.344 121.223 -0.227 0.000 2.376 31 L HA 0.729 5.069 4.340 0.000 0.000 0.258 31 L C -0.478 176.422 176.870 0.050 0.000 1.013 31 L CA -0.841 53.969 54.840 -0.051 0.000 0.822 31 L CB 1.831 43.940 42.059 0.084 0.000 1.388 31 L HN 0.327 nan 8.230 nan 0.000 0.413 32 S N 0.309 116.110 115.700 0.170 0.000 2.532 32 S HA 0.927 5.398 4.470 0.000 0.000 0.301 32 S C -0.959 173.888 174.600 0.411 0.000 1.083 32 S CA -0.399 57.938 58.200 0.228 0.000 1.025 32 S CB 1.417 64.725 63.200 0.179 0.000 1.056 32 S HN 1.324 nan 8.310 nan 0.000 0.494 33 Y N -0.436 119.962 120.300 0.165 0.000 2.689 33 Y HA 0.785 5.335 4.550 0.000 0.000 0.333 33 Y C -0.413 175.274 175.900 -0.355 0.000 1.208 33 Y CA -0.987 57.127 58.100 0.023 0.000 1.055 33 Y CB 1.020 39.513 38.460 0.054 0.000 1.304 33 Y HN 0.870 nan 8.280 nan 0.000 0.455 34 K N -0.030 120.001 120.400 -0.614 0.000 2.775 34 K HA 0.242 4.562 4.320 0.000 0.000 0.291 34 K C 0.181 176.610 176.600 -0.285 0.000 2.450 34 K CA 0.442 56.326 56.287 -0.672 0.000 1.301 34 K CB 0.152 31.920 32.500 -1.221 0.000 2.963 34 K HN 0.724 nan 8.250 nan 0.000 0.554 35 E N 0.658 120.645 120.200 -0.355 0.000 2.452 35 E HA 0.323 4.674 4.350 0.000 0.000 0.197 35 E C -0.397 175.959 176.600 -0.405 0.000 1.022 35 E CA 0.243 56.496 56.400 -0.245 0.000 0.890 35 E CB 1.511 31.155 29.700 -0.092 0.000 0.918 35 E HN 0.364 nan 8.360 nan 0.000 0.496 36 A N -0.028 122.584 122.820 -0.347 0.000 2.567 36 A HA 0.625 4.945 4.320 0.000 0.000 0.289 36 A C -1.463 176.195 177.584 0.123 0.000 1.177 36 A CA -0.759 51.164 52.037 -0.190 0.000 0.694 36 A CB 0.817 19.589 19.000 -0.381 0.000 1.292 36 A HN 0.017 nan 8.150 nan 0.000 0.425 37 I N 1.187 121.880 120.570 0.206 0.000 2.365 37 I HA 0.481 4.651 4.170 0.000 0.000 0.291 37 I C 1.232 177.564 176.117 0.360 0.000 1.004 37 I CA 0.875 62.367 61.300 0.321 0.000 1.311 37 I CB 1.387 39.561 38.000 0.290 0.000 1.401 37 I HN 0.806 nan 8.210 nan 0.000 0.491 38 G N 3.673 112.729 108.800 0.426 0.000 2.600 38 G HA2 0.100 4.060 3.960 0.000 0.000 0.225 38 G HA3 0.100 4.060 3.960 0.000 0.000 0.225 38 G C 0.238 175.257 174.900 0.200 0.000 1.623 38 G CA -0.020 45.224 45.100 0.239 0.000 0.903 38 G HN 0.524 nan 8.290 nan 0.000 0.574 39 S N -0.338 115.462 115.700 0.167 0.000 2.592 39 S HA 0.575 5.046 4.470 0.000 0.000 0.271 39 S C -1.231 173.508 174.600 0.231 0.000 1.326 39 S CA -0.020 58.263 58.200 0.138 0.000 1.024 39 S CB 1.086 64.310 63.200 0.041 0.000 0.921 39 S HN 0.322 nan 8.310 nan 0.000 0.527 40 F N 1.806 121.767 119.950 0.019 0.000 2.651 40 F HA 0.469 4.996 4.527 0.000 0.000 0.329 40 F C -0.666 175.094 175.800 -0.068 0.000 1.186 40 F CA -0.131 57.870 58.000 0.001 0.000 1.046 40 F CB 1.034 40.094 39.000 0.101 0.000 1.296 40 F HN 0.645 nan 8.300 nan 0.000 0.497 41 S N 4.742 120.103 115.700 -0.565 0.000 2.547 41 S HA 0.859 5.329 4.470 0.000 0.000 0.270 41 S C -1.680 172.556 174.600 -0.607 0.000 1.150 41 S CA -0.433 57.512 58.200 -0.426 0.000 0.850 41 S CB 1.480 64.480 63.200 -0.334 0.000 1.118 41 S HN 1.566 nan 8.310 nan 0.000 0.461 42 V N 0.543 120.167 119.914 -0.484 0.000 3.007 42 V HA 0.751 4.871 4.120 0.000 0.000 0.311 42 V C -1.593 174.153 176.094 -0.580 0.000 1.120 42 V CA -1.214 60.714 62.300 -0.619 0.000 0.980 42 V CB 1.735 33.092 31.823 -0.775 0.000 1.033 42 V HN 1.027 nan 8.190 nan 0.000 0.429 43 I N 5.169 125.430 120.570 -0.515 0.000 2.328 43 I HA 0.439 4.609 4.170 0.000 0.000 0.287 43 I C -0.830 175.050 176.117 -0.395 0.000 1.012 43 I CA -0.383 60.703 61.300 -0.358 0.000 1.195 43 I CB 1.024 38.875 38.000 -0.248 0.000 1.350 43 I HN 0.657 nan 8.210 nan 0.000 0.464 44 Y N 3.616 123.807 120.300 -0.182 0.000 2.334 44 Y HA 0.265 4.815 4.550 0.000 0.000 0.325 44 Y C 0.344 176.111 175.900 -0.221 0.000 1.308 44 Y CA -0.487 57.475 58.100 -0.230 0.000 1.389 44 Y CB 0.653 38.794 38.460 -0.532 0.000 1.328 44 Y HN 0.473 nan 8.280 nan 0.000 0.532 45 D N 0.648 121.001 120.400 -0.078 0.000 2.193 45 D HA 0.398 5.038 4.640 0.000 0.000 0.244 45 D C -1.746 174.552 176.300 -0.003 0.000 1.064 45 D CA -0.444 53.416 54.000 -0.233 0.000 0.845 45 D CB 0.956 41.303 40.800 -0.754 0.000 1.148 45 D HN 0.335 nan 8.370 nan 0.000 0.464 46 L N 4.080 125.327 121.223 0.041 0.000 2.401 46 L HA 0.446 4.786 4.340 0.000 0.000 0.263 46 L C -0.664 176.243 176.870 0.062 0.000 1.004 46 L CA -0.256 54.619 54.840 0.059 0.000 0.881 46 L CB -0.075 42.000 42.059 0.026 0.000 1.219 46 L HN 0.699 nan 8.230 nan 0.000 0.441 47 N N 3.927 122.669 118.700 0.070 0.000 2.725 47 N HA -0.201 4.539 4.740 0.000 0.000 0.251 47 N C 0.972 176.542 175.510 0.100 0.000 1.031 47 N CA 0.838 53.936 53.050 0.079 0.000 0.720 47 N CB -0.983 37.534 38.487 0.049 0.000 0.930 47 N HN 1.157 nan 8.380 nan 0.000 0.543 48 G N -1.487 107.394 108.800 0.136 0.000 2.234 48 G HA2 -0.274 3.686 3.960 0.000 0.000 0.235 48 G HA3 -0.274 3.686 3.960 0.000 0.000 0.235 48 G C -0.354 174.609 174.900 0.106 0.000 0.997 48 G CA 0.346 45.540 45.100 0.157 0.000 0.623 48 G HN 0.501 nan 8.290 nan 0.000 0.514 49 D N 1.604 122.049 120.400 0.076 0.000 2.185 49 D HA 0.589 5.229 4.640 0.000 0.000 0.247 49 D C -2.390 173.940 176.300 0.050 0.000 1.027 49 D CA -1.335 52.704 54.000 0.065 0.000 0.861 49 D CB 1.920 42.770 40.800 0.084 0.000 1.202 49 D HN 0.039 nan 8.370 nan 0.000 0.453 50 P HA 0.194 nan 4.420 nan 0.000 0.269 50 P C -1.101 176.252 177.300 0.089 0.000 1.209 50 P CA -0.126 62.973 63.100 -0.002 0.000 0.776 50 P CB 0.364 32.041 31.700 -0.038 0.000 0.876 51 F N 1.775 121.673 119.950 -0.087 0.000 2.617 51 F HA 0.334 4.861 4.527 0.000 0.000 0.325 51 F C -0.639 175.105 175.800 -0.093 0.000 1.179 51 F CA -0.440 57.524 58.000 -0.061 0.000 0.965 51 F CB 1.230 40.217 39.000 -0.022 0.000 1.232 51 F HN 0.059 nan 8.300 nan 0.000 0.461 52 S N 3.957 119.407 115.700 -0.417 0.000 2.481 52 S HA 0.507 4.977 4.470 0.000 0.000 0.276 52 S C 0.526 175.018 174.600 -0.179 0.000 1.247 52 S CA -0.103 57.926 58.200 -0.286 0.000 1.053 52 S CB 0.629 63.644 63.200 -0.309 0.000 0.925 52 S HN 0.937 nan 8.310 nan 0.000 0.491 53 G N 3.803 112.633 108.800 0.050 0.000 2.562 53 G HA2 0.474 4.434 3.960 0.000 0.000 0.275 53 G HA3 0.474 4.434 3.960 0.000 0.000 0.275 53 G C -2.816 172.095 174.900 0.018 0.000 1.196 53 G CA -1.541 43.708 45.100 0.250 0.000 0.908 53 G HN 0.376 nan 8.290 nan 0.000 0.524 54 P HA 0.108 nan 4.420 nan 0.000 0.267 54 P C -0.326 176.627 177.300 -0.580 0.000 1.200 54 P CA 0.013 62.986 63.100 -0.211 0.000 0.772 54 P CB 0.486 32.120 31.700 -0.109 0.000 0.855 55 K N 2.397 122.484 120.400 -0.521 0.000 2.249 55 K HA 0.189 4.509 4.320 0.000 0.000 0.280 55 K C -0.162 175.985 176.600 -0.756 0.000 1.033 55 K CA -0.067 55.900 56.287 -0.533 0.000 0.946 55 K CB 0.306 32.631 32.500 -0.292 0.000 1.005 55 K HN 0.567 nan 8.250 nan 0.000 0.469 56 H N 0.301 119.206 119.070 -0.275 0.000 2.317 56 H HA 0.171 4.728 4.556 0.000 0.000 0.231 56 H C -0.612 174.643 175.328 -0.122 0.000 1.442 56 H CA -0.407 55.459 56.048 -0.303 0.000 1.336 56 H CB 0.380 29.767 29.762 -0.625 0.000 1.533 56 H HN 0.371 nan 8.280 nan 0.000 0.522 57 T N 0.213 114.730 114.554 -0.060 0.000 2.897 57 T HA 0.209 4.559 4.350 0.000 0.000 0.294 57 T C 0.565 175.261 174.700 -0.007 0.000 1.004 57 T CA -0.559 61.520 62.100 -0.036 0.000 1.106 57 T CB 1.567 70.392 68.868 -0.071 0.000 0.949 57 T HN 0.407 nan 8.240 nan 0.000 0.520 58 S N 0.807 116.499 115.700 -0.013 0.000 2.509 58 S HA 0.320 4.790 4.470 0.000 0.000 0.297 58 S C 0.901 175.451 174.600 -0.083 0.000 1.118 58 S CA -0.916 57.258 58.200 -0.043 0.000 1.074 58 S CB 0.977 64.134 63.200 -0.072 0.000 1.038 58 S HN 0.686 nan 8.310 nan 0.000 0.498 59 K N 2.250 122.599 120.400 -0.084 0.000 2.365 59 K HA 0.134 4.454 4.320 0.000 0.000 0.197 59 K C -0.020 176.507 176.600 -0.122 0.000 1.042 59 K CA 0.160 56.398 56.287 -0.081 0.000 0.987 59 K CB -0.165 32.305 32.500 -0.050 0.000 0.779 59 K HN 0.417 nan 8.250 nan 0.000 0.484 60 L N 2.412 123.498 121.223 -0.228 0.000 2.506 60 L HA -0.022 4.318 4.340 0.000 0.000 0.281 60 L C -1.875 174.857 176.870 -0.230 0.000 1.228 60 L CA -1.229 53.414 54.840 -0.328 0.000 0.850 60 L CB -0.272 41.374 42.059 -0.689 0.000 1.110 60 L HN 0.052 nan 8.230 nan 0.000 0.496 61 P HA 0.108 nan 4.420 nan 0.000 0.231 61 P C -1.092 176.356 177.300 0.248 0.000 1.811 61 P CA -0.152 62.987 63.100 0.065 0.000 1.051 61 P CB -0.106 31.632 31.700 0.062 0.000 1.951 62 Y N 0.924 121.200 120.300 -0.040 0.000 2.488 62 Y HA 0.355 4.905 4.550 0.000 0.000 0.325 62 Y C 1.282 177.091 175.900 -0.152 0.000 1.204 62 Y CA -2.117 55.925 58.100 -0.096 0.000 1.229 62 Y CB 1.207 39.627 38.460 -0.066 0.000 1.274 62 Y HN 0.085 nan 8.280 nan 0.000 0.493 63 K N 2.049 122.343 120.400 -0.176 0.000 2.322 63 K HA 0.193 4.514 4.320 0.000 0.000 0.283 63 K C -0.439 176.073 176.600 -0.146 0.000 1.042 63 K CA -0.393 55.748 56.287 -0.244 0.000 0.958 63 K CB 0.357 32.571 32.500 -0.476 0.000 0.984 63 K HN 0.481 nan 8.250 nan 0.000 0.473 64 N N 1.649 120.325 118.700 -0.040 0.000 2.509 64 N HA 0.311 5.051 4.740 0.000 0.000 0.287 64 N C -1.018 174.503 175.510 0.017 0.000 1.121 64 N CA -0.427 52.623 53.050 -0.001 0.000 0.977 64 N CB 2.023 40.497 38.487 -0.021 0.000 1.167 64 N HN 0.265 nan 8.380 nan 0.000 0.476 65 V N 0.610 120.512 119.914 -0.020 0.000 2.925 65 V HA 0.498 4.619 4.120 0.000 0.000 0.311 65 V C -1.237 174.781 176.094 -0.126 0.000 1.104 65 V CA -0.760 61.502 62.300 -0.064 0.000 0.954 65 V CB 2.313 34.085 31.823 -0.085 0.000 1.022 65 V HN 0.584 nan 8.190 nan 0.000 0.427 66 K N 5.130 125.473 120.400 -0.095 0.000 2.463 66 K HA 0.652 4.972 4.320 0.000 0.000 0.255 66 K C -1.290 175.230 176.600 -0.134 0.000 0.942 66 K CA -0.524 55.682 56.287 -0.136 0.000 0.814 66 K CB 1.668 34.110 32.500 -0.097 0.000 1.122 66 K HN 0.731 nan 8.250 nan 0.000 0.425 67 I N 4.097 124.505 120.570 -0.270 0.000 2.330 67 I HA 0.177 4.348 4.170 0.000 0.000 0.286 67 I C -0.340 175.551 176.117 -0.377 0.000 1.025 67 I CA -0.455 60.585 61.300 -0.433 0.000 1.197 67 I CB 1.291 38.834 38.000 -0.761 0.000 1.358 67 I HN 0.430 nan 8.210 nan 0.000 0.467 68 E N 6.543 126.620 120.200 -0.206 0.000 2.109 68 E HA 0.377 4.727 4.350 0.000 0.000 0.278 68 E C -0.885 175.677 176.600 -0.063 0.000 0.954 68 E CA -0.881 55.449 56.400 -0.116 0.000 0.779 68 E CB 1.760 31.441 29.700 -0.032 0.000 1.093 68 E HN 0.301 nan 8.360 nan 0.000 0.401 69 L N 2.738 123.924 121.223 -0.062 0.000 2.399 69 L HA 0.196 4.536 4.340 0.000 0.000 0.266 69 L C 0.810 177.746 176.870 0.110 0.000 1.114 69 L CA -0.291 54.570 54.840 0.036 0.000 0.804 69 L CB 0.467 42.562 42.059 0.061 0.000 1.146 69 L HN 0.409 nan 8.230 nan 0.000 0.451 70 K N 3.201 123.677 120.400 0.125 0.000 2.502 70 K HA 0.134 4.454 4.320 0.000 0.000 0.244 70 K C -0.281 176.413 176.600 0.157 0.000 1.249 70 K CA -0.297 56.063 56.287 0.122 0.000 1.193 70 K CB -0.388 32.161 32.500 0.081 0.000 1.674 70 K HN 0.289 nan 8.250 nan 0.000 0.302 71 F N 4.127 124.116 119.950 0.064 0.000 2.572 71 F HA 0.026 4.553 4.527 0.001 0.000 0.370 71 F C -1.095 174.753 175.800 0.080 0.000 1.103 71 F CA -1.344 56.709 58.000 0.089 0.000 1.286 71 F CB 0.773 39.818 39.000 0.075 0.000 1.105 71 F HN 0.303 nan 8.300 nan 0.000 0.583 72 P HA 0.111 nan 4.420 nan 0.000 0.272 72 P C 0.044 177.221 177.300 -0.206 0.000 1.408 72 P CA 0.190 62.735 63.100 -0.925 0.000 0.996 72 P CB 0.320 31.202 31.700 -1.362 0.000 1.481 73 D N 0.619 120.975 120.400 -0.074 0.000 2.224 73 D HA -0.057 4.583 4.640 0.000 0.000 0.205 73 D C 0.577 176.898 176.300 0.035 0.000 0.965 73 D CA 1.018 55.027 54.000 0.015 0.000 0.852 73 D CB 0.744 41.542 40.800 -0.003 0.000 0.947 73 D HN 0.421 nan 8.370 nan 0.000 0.494 74 E N -0.064 120.163 120.200 0.045 0.000 2.199 74 E HA 0.397 4.747 4.350 0.000 0.000 0.269 74 E C -1.246 175.426 176.600 0.119 0.000 0.899 74 E CA -0.598 55.777 56.400 -0.041 0.000 0.772 74 E CB 1.141 30.851 29.700 0.016 0.000 1.155 74 E HN -0.129 nan 8.360 nan 0.000 0.408 75 F N 1.301 121.318 119.950 0.112 0.000 2.686 75 F HA 0.433 4.960 4.527 0.000 0.000 0.311 75 F C -1.625 174.265 175.800 0.149 0.000 1.128 75 F CA -1.534 56.551 58.000 0.142 0.000 0.946 75 F CB 0.288 39.370 39.000 0.137 0.000 1.336 75 F HN 0.169 nan 8.300 nan 0.000 0.457 76 L N 2.019 123.493 121.223 0.418 0.000 2.513 76 L HA 0.139 4.479 4.340 0.000 0.000 0.272 76 L C 1.278 178.376 176.870 0.381 0.000 1.187 76 L CA 0.690 55.739 54.840 0.349 0.000 0.895 76 L CB 0.166 42.450 42.059 0.374 0.000 1.147 76 L HN 1.022 nan 8.230 nan 0.000 0.483 77 E N 1.356 121.707 120.200 0.252 0.000 2.447 77 E HA 0.105 4.455 4.350 0.000 0.000 0.204 77 E C -0.210 176.495 176.600 0.175 0.000 0.977 77 E CA 0.395 56.923 56.400 0.215 0.000 0.950 77 E CB 0.663 30.427 29.700 0.107 0.000 0.975 77 E HN 0.651 nan 8.360 nan 0.000 0.496 78 S N -0.815 114.994 115.700 0.182 0.000 2.558 78 S HA 0.466 4.936 4.470 0.000 0.000 0.277 78 S C -1.235 173.446 174.600 0.134 0.000 1.143 78 S CA -0.926 57.347 58.200 0.122 0.000 0.865 78 S CB 1.865 65.097 63.200 0.054 0.000 1.102 78 S HN -0.052 nan 8.310 nan 0.000 0.454 79 V N 2.467 122.408 119.914 0.044 0.000 2.588 79 V HA 0.931 5.051 4.120 0.000 0.000 0.304 79 V C -0.174 175.735 176.094 -0.307 0.000 1.042 79 V CA -0.069 62.203 62.300 -0.047 0.000 0.877 79 V CB 1.536 33.453 31.823 0.156 0.000 0.996 79 V HN 1.350 nan 8.190 nan 0.000 0.425 80 S N 2.393 117.769 115.700 -0.541 0.000 2.607 80 S HA 1.028 5.498 4.470 0.000 0.000 0.273 80 S C -0.395 173.496 174.600 -1.182 0.000 1.148 80 S CA -0.091 57.523 58.200 -0.976 0.000 0.833 80 S CB 2.366 65.206 63.200 -0.599 0.000 1.130 80 S HN 1.638 nan 8.310 nan 0.000 0.470 81 G N -0.166 107.573 108.800 -1.769 0.000 2.341 81 G HA2 0.533 4.493 3.960 0.000 0.000 0.299 81 G HA3 0.533 4.493 3.960 0.000 0.000 0.299 81 G C -2.625 171.860 174.900 -0.692 0.000 1.274 81 G CA -0.651 43.868 45.100 -0.968 0.000 0.853 81 G HN 0.651 nan 8.290 nan 0.000 0.493 82 Y N -0.472 119.785 120.300 -0.072 0.000 2.477 82 Y HA 0.722 5.272 4.550 0.000 0.000 0.347 82 Y C 0.263 176.290 175.900 0.211 0.000 0.981 82 Y CA -0.537 57.630 58.100 0.113 0.000 1.033 82 Y CB 2.950 41.450 38.460 0.065 0.000 1.245 82 Y HN 0.509 nan 8.280 nan 0.000 0.455 83 T N 1.730 116.489 114.554 0.342 0.000 2.861 83 T HA 0.833 5.184 4.350 0.000 0.000 0.287 83 T C -0.374 174.450 174.700 0.207 0.000 1.003 83 T CA -0.771 61.477 62.100 0.247 0.000 0.977 83 T CB 1.675 70.664 68.868 0.202 0.000 0.996 83 T HN 0.971 nan 8.240 nan 0.000 0.448 84 G N 2.710 111.611 108.800 0.169 0.000 2.387 84 G HA2 0.560 4.520 3.960 0.000 0.000 0.294 84 G HA3 0.560 4.520 3.960 0.000 0.000 0.294 84 G C -3.481 171.512 174.900 0.157 0.000 1.509 84 G CA -0.937 44.255 45.100 0.154 0.000 0.806 84 G HN 0.468 nan 8.290 nan 0.000 0.546 85 P HA 0.466 nan 4.420 nan 0.000 0.272 85 P C -1.094 176.372 177.300 0.278 0.000 1.240 85 P CA -0.228 62.978 63.100 0.178 0.000 0.791 85 P CB 0.517 32.294 31.700 0.129 0.000 0.978 86 F N 1.185 121.180 119.950 0.075 0.000 2.577 86 F HA 0.275 4.802 4.527 0.000 0.000 0.344 86 F C 1.115 176.955 175.800 0.066 0.000 1.145 86 F CA -0.521 57.526 58.000 0.078 0.000 0.996 86 F CB 0.398 39.458 39.000 0.100 0.000 1.248 86 F HN 0.184 nan 8.300 nan 0.000 0.447 87 S N 3.510 119.174 115.700 -0.060 0.000 2.390 87 S HA -0.310 4.160 4.470 0.000 0.000 0.234 87 S C 2.197 176.593 174.600 -0.339 0.000 1.063 87 S CA 2.068 60.171 58.200 -0.161 0.000 1.108 87 S CB -0.469 62.683 63.200 -0.080 0.000 0.975 87 S HN 0.780 nan 8.310 nan 0.000 0.442 88 A N 0.771 123.149 122.820 -0.737 0.000 2.186 88 A HA 0.095 4.415 4.320 0.000 0.000 0.219 88 A C 0.962 178.304 177.584 -0.404 0.000 1.159 88 A CA 0.860 52.523 52.037 -0.622 0.000 0.680 88 A CB -0.566 17.918 19.000 -0.859 0.000 0.787 88 A HN 0.434 nan 8.150 nan 0.000 0.467 89 L N -2.814 118.198 121.223 -0.353 0.000 2.431 89 L HA 0.476 4.816 4.340 0.000 0.000 0.260 89 L C 1.663 178.494 176.870 -0.065 0.000 1.098 89 L CA -0.167 54.606 54.840 -0.111 0.000 0.800 89 L CB 1.084 43.151 42.059 0.014 0.000 1.210 89 L HN 0.136 nan 8.230 nan 0.000 0.465 90 A N -0.340 122.467 122.820 -0.021 0.000 1.997 90 A HA 0.062 4.382 4.320 0.000 0.000 0.212 90 A C 1.006 178.593 177.584 0.005 0.000 1.178 90 A CA 0.665 52.696 52.037 -0.011 0.000 0.698 90 A CB -0.373 18.625 19.000 -0.003 0.000 0.842 90 A HN 0.751 nan 8.150 nan 0.000 0.458 91 T N -1.352 113.215 114.554 0.022 0.000 2.897 91 T HA 0.432 4.782 4.350 0.000 0.000 0.294 91 T C -1.424 173.303 174.700 0.045 0.000 1.004 91 T CA -1.113 61.008 62.100 0.035 0.000 1.106 91 T CB 1.452 70.346 68.868 0.043 0.000 0.949 91 T HN 0.167 nan 8.240 nan 0.000 0.520 92 P HA 0.111 nan 4.420 nan 0.000 0.257 92 P C 0.625 177.963 177.300 0.064 0.000 1.241 92 P CA -0.062 63.069 63.100 0.051 0.000 0.816 92 P CB -0.109 31.613 31.700 0.037 0.000 1.150 93 T N -0.899 113.692 114.554 0.062 0.000 2.926 93 T HA 0.282 4.632 4.350 0.000 0.000 0.307 93 T C -2.514 172.237 174.700 0.086 0.000 1.059 93 T CA -1.458 60.680 62.100 0.062 0.000 1.122 93 T CB -0.173 68.724 68.868 0.049 0.000 0.972 93 T HN -0.101 nan 8.240 nan 0.000 0.545 94 P HA 0.338 nan 4.420 nan 0.000 0.269 94 P C -0.457 176.904 177.300 0.101 0.000 1.209 94 P CA -0.486 62.673 63.100 0.098 0.000 0.776 94 P CB 0.531 32.280 31.700 0.081 0.000 0.876 95 V N -0.402 119.587 119.914 0.124 0.000 3.130 95 V HA 0.502 4.622 4.120 0.000 0.000 0.310 95 V C -0.526 175.641 176.094 0.121 0.000 1.158 95 V CA -1.140 61.233 62.300 0.122 0.000 1.029 95 V CB 1.944 33.857 31.823 0.150 0.000 1.057 95 V HN 0.134 nan 8.190 nan 0.000 0.436 96 V N 3.657 123.644 119.914 0.121 0.000 2.415 96 V HA 0.342 4.462 4.120 0.000 0.000 0.267 96 V C 1.384 177.556 176.094 0.130 0.000 1.042 96 V CA -0.214 62.179 62.300 0.155 0.000 1.000 96 V CB 0.214 32.130 31.823 0.155 0.000 1.015 96 V HN 0.908 nan 8.190 nan 0.000 0.478 97 R N 2.139 122.716 120.500 0.129 0.000 2.140 97 R HA 0.200 4.540 4.340 0.000 0.000 0.213 97 R C 0.831 177.170 176.300 0.065 0.000 1.059 97 R CA 0.425 56.547 56.100 0.037 0.000 1.000 97 R CB 0.311 30.631 30.300 0.032 0.000 0.910 97 R HN 0.617 nan 8.270 nan 0.000 0.455 98 S N -0.356 115.431 115.700 0.145 0.000 2.556 98 S HA 0.619 5.089 4.470 0.000 0.000 0.271 98 S C -1.945 172.710 174.600 0.091 0.000 1.135 98 S CA -0.650 57.618 58.200 0.113 0.000 0.858 98 S CB 1.082 64.337 63.200 0.092 0.000 1.114 98 S HN -0.040 nan 8.310 nan 0.000 0.468 99 L N 2.366 123.607 121.223 0.030 0.000 2.445 99 L HA 0.739 5.079 4.340 0.000 0.000 0.262 99 L C -0.726 176.002 176.870 -0.236 0.000 0.974 99 L CA 0.064 54.837 54.840 -0.113 0.000 0.822 99 L CB 2.105 44.182 42.059 0.030 0.000 1.339 99 L HN 0.810 nan 8.230 nan 0.000 0.409 100 T N 3.387 117.667 114.554 -0.457 0.000 2.921 100 T HA 0.662 5.012 4.350 0.000 0.000 0.297 100 T C -1.179 173.269 174.700 -0.419 0.000 1.013 100 T CA -0.230 61.667 62.100 -0.339 0.000 0.990 100 T CB 0.860 69.601 68.868 -0.211 0.000 1.023 100 T HN 0.118 nan 8.240 nan 0.000 0.447 101 F N 2.143 122.173 119.950 0.134 0.000 2.493 101 F HA 0.580 5.107 4.527 0.000 0.000 0.329 101 F C 0.519 176.453 175.800 0.223 0.000 1.126 101 F CA -0.977 57.143 58.000 0.200 0.000 0.937 101 F CB 1.751 40.901 39.000 0.250 0.000 1.146 101 F HN 0.148 nan 8.300 nan 0.000 0.442 102 K N 1.521 122.120 120.400 0.332 0.000 2.259 102 K HA 0.642 4.962 4.320 0.000 0.000 0.252 102 K C -0.564 176.170 176.600 0.224 0.000 0.936 102 K CA -0.820 55.602 56.287 0.226 0.000 0.810 102 K CB 2.366 34.931 32.500 0.109 0.000 1.143 102 K HN 0.535 nan 8.250 nan 0.000 0.427 103 T N 0.682 115.339 114.554 0.172 0.000 2.945 103 T HA 0.077 4.427 4.350 0.000 0.000 0.286 103 T C 1.203 175.873 174.700 -0.049 0.000 1.025 103 T CA -0.692 61.461 62.100 0.088 0.000 1.039 103 T CB 0.801 69.761 68.868 0.153 0.000 1.068 103 T HN 0.771 nan 8.240 nan 0.000 0.497 104 N N 0.958 119.513 118.700 -0.241 0.000 2.453 104 N HA -0.053 4.687 4.740 0.000 0.000 0.183 104 N C 1.156 176.552 175.510 -0.191 0.000 1.041 104 N CA 0.506 53.372 53.050 -0.308 0.000 0.900 104 N CB 0.170 38.200 38.487 -0.762 0.000 0.961 104 N HN 0.165 nan 8.380 nan 0.000 0.443 105 K N -0.140 120.171 120.400 -0.148 0.000 2.458 105 K HA 0.128 4.448 4.320 0.000 0.000 0.194 105 K C 1.009 177.580 176.600 -0.049 0.000 1.024 105 K CA 0.559 56.797 56.287 -0.082 0.000 1.108 105 K CB 0.291 32.759 32.500 -0.054 0.000 0.846 105 K HN 0.475 nan 8.250 nan 0.000 0.518 106 G N 1.892 110.666 108.800 -0.042 0.000 2.176 106 G HA2 -0.301 3.659 3.960 0.000 0.000 0.253 106 G HA3 -0.301 3.659 3.960 0.000 0.000 0.253 106 G C -0.081 174.791 174.900 -0.047 0.000 0.979 106 G CA -0.092 44.987 45.100 -0.036 0.000 0.641 106 G HN 0.320 nan 8.290 nan 0.000 0.530 107 R N 0.488 120.965 120.500 -0.040 0.000 2.410 107 R HA 0.582 4.922 4.340 0.000 0.000 0.288 107 R C -0.369 175.858 176.300 -0.122 0.000 1.051 107 R CA 0.108 56.130 56.100 -0.130 0.000 1.021 107 R CB 1.001 31.214 30.300 -0.145 0.000 1.032 107 R HN 0.130 nan 8.270 nan 0.000 0.481 108 T N 3.156 117.555 114.554 -0.258 0.000 2.807 108 T HA 0.392 4.742 4.350 0.000 0.000 0.279 108 T C -0.903 173.597 174.700 -0.332 0.000 0.993 108 T CA -0.483 61.531 62.100 -0.143 0.000 0.970 108 T CB 0.571 69.374 68.868 -0.108 0.000 0.950 108 T HN 0.249 nan 8.240 nan 0.000 0.441 109 F N 2.896 122.882 119.950 0.061 0.000 2.308 109 F HA 0.548 5.075 4.527 0.000 0.000 0.370 109 F C 1.350 176.984 175.800 -0.277 0.000 1.100 109 F CA -0.040 58.003 58.000 0.072 0.000 1.108 109 F CB 0.582 39.765 39.000 0.305 0.000 1.293 109 F HN 0.964 nan 8.300 nan 0.000 0.478 110 G N 4.404 112.966 108.800 -0.395 0.000 2.575 110 G HA2 -0.241 3.719 3.960 0.000 0.000 0.267 110 G HA3 -0.241 3.719 3.960 0.000 0.000 0.267 110 G C -2.438 172.166 174.900 -0.494 0.000 1.264 110 G CA -0.872 43.738 45.100 -0.817 0.000 0.935 110 G HN 0.599 nan 8.290 nan 0.000 0.568 111 P HA -0.052 nan 4.420 nan 0.000 0.251 111 P C -1.019 175.972 177.300 -0.514 0.000 1.116 111 P CA 1.171 64.028 63.100 -0.405 0.000 0.776 111 P CB -0.486 31.078 31.700 -0.226 0.000 0.701 112 Y N 3.126 123.280 120.300 -0.242 0.000 2.331 112 Y HA 0.589 5.140 4.550 0.000 0.000 0.338 112 Y C 1.519 177.275 175.900 -0.240 0.000 0.992 112 Y CA 0.721 58.491 58.100 -0.551 0.000 1.121 112 Y CB 1.425 39.504 38.460 -0.636 0.000 1.184 112 Y HN 0.911 nan 8.280 nan 0.000 0.469 113 G N 2.523 111.358 108.800 0.059 0.000 2.610 113 G HA2 -0.172 3.789 3.960 0.000 0.000 0.304 113 G HA3 -0.172 3.789 3.960 0.000 0.000 0.304 113 G C -1.534 173.363 174.900 -0.005 0.000 1.309 113 G CA -1.159 44.006 45.100 0.108 0.000 0.906 113 G HN 0.476 nan 8.290 nan 0.000 0.521 114 D N 0.720 121.085 120.400 -0.059 0.000 2.295 114 D HA 0.453 5.093 4.640 0.000 0.000 0.248 114 D C 0.603 176.791 176.300 -0.187 0.000 1.154 114 D CA 0.029 53.964 54.000 -0.109 0.000 0.857 114 D CB 1.438 42.176 40.800 -0.102 0.000 1.117 114 D HN 0.521 nan 8.370 nan 0.000 0.468 115 E N 2.176 122.188 120.200 -0.313 0.000 2.148 115 E HA 0.037 4.388 4.350 0.000 0.000 0.308 115 E C -0.584 175.497 176.600 -0.865 0.000 1.278 115 E CA -0.052 55.913 56.400 -0.726 0.000 1.368 115 E CB 0.073 29.418 29.700 -0.590 0.000 1.229 115 E HN 0.354 nan 8.360 nan 0.000 0.494 116 E N 1.320 121.217 120.200 -0.506 0.000 2.256 116 E HA 0.557 4.907 4.350 0.000 0.000 0.268 116 E C -0.086 176.562 176.600 0.080 0.000 0.877 116 E CA -0.208 56.070 56.400 -0.203 0.000 0.757 116 E CB 1.240 30.888 29.700 -0.086 0.000 1.183 116 E HN 0.433 nan 8.360 nan 0.000 0.418 117 G N 1.865 110.781 108.800 0.193 0.000 2.341 117 G HA2 -0.164 3.796 3.960 0.000 0.000 0.196 117 G HA3 -0.164 3.796 3.960 0.000 0.000 0.196 117 G C -0.604 174.504 174.900 0.347 0.000 1.231 117 G CA -0.327 44.931 45.100 0.264 0.000 1.155 117 G HN 0.601 nan 8.290 nan 0.000 0.529 118 T N -0.239 114.474 114.554 0.265 0.000 2.767 118 T HA 0.547 4.897 4.350 0.000 0.000 0.288 118 T C -0.228 174.526 174.700 0.090 0.000 0.963 118 T CA -0.128 62.083 62.100 0.185 0.000 1.019 118 T CB 0.533 69.487 68.868 0.142 0.000 0.923 118 T HN 1.072 nan 8.240 nan 0.000 0.468 119 Y N 6.399 126.539 120.300 -0.267 0.000 2.346 119 Y HA 0.497 5.047 4.550 0.000 0.000 0.330 119 Y C -0.603 175.120 175.900 -0.294 0.000 1.178 119 Y CA -1.218 56.493 58.100 -0.649 0.000 1.331 119 Y CB 0.328 38.383 38.460 -0.674 0.000 1.253 119 Y HN 0.665 nan 8.280 nan 0.000 0.529 120 F N 3.857 123.165 119.950 -1.070 0.000 2.578 120 F HA 0.615 5.142 4.527 0.000 0.000 0.311 120 F C -1.733 173.239 175.800 -1.380 0.000 1.094 120 F CA -1.221 56.143 58.000 -1.059 0.000 0.923 120 F CB 1.576 39.916 39.000 -1.099 0.000 1.230 120 F HN 0.436 nan 8.300 nan 0.000 0.450 121 N N 3.161 121.313 118.700 -0.913 0.000 2.478 121 N HA 0.479 5.219 4.740 0.000 0.000 0.291 121 N C -2.474 172.808 175.510 -0.380 0.000 1.090 121 N CA -0.510 52.098 53.050 -0.736 0.000 0.911 121 N CB 1.969 40.084 38.487 -0.620 0.000 1.546 121 N HN 0.928 nan 8.380 nan 0.000 0.500 122 L N 5.086 126.130 121.223 -0.297 0.000 2.408 122 L HA 0.693 5.033 4.340 0.000 0.000 0.257 122 L C -2.661 174.195 176.870 -0.025 0.000 1.053 122 L CA -1.660 53.116 54.840 -0.107 0.000 0.922 122 L CB 1.158 43.181 42.059 -0.060 0.000 1.261 122 L HN 0.453 nan 8.230 nan 0.000 0.458 123 P HA 0.388 nan 4.420 nan 0.000 0.286 123 P C -0.830 176.507 177.300 0.063 0.000 1.269 123 P CA 0.013 63.131 63.100 0.030 0.000 0.787 123 P CB 1.020 32.733 31.700 0.020 0.000 0.920 124 I N 2.657 123.282 120.570 0.091 0.000 2.355 124 I HA 0.231 4.402 4.170 0.000 0.000 0.288 124 I C 1.381 177.563 176.117 0.109 0.000 0.999 124 I CA -0.183 61.180 61.300 0.106 0.000 1.163 124 I CB 1.724 39.807 38.000 0.139 0.000 1.316 124 I HN 0.393 nan 8.210 nan 0.000 0.454 125 E N 3.656 123.907 120.200 0.086 0.000 2.140 125 E HA 0.006 4.356 4.350 0.000 0.000 0.191 125 E C 0.095 176.748 176.600 0.087 0.000 0.973 125 E CA 0.527 56.975 56.400 0.081 0.000 0.829 125 E CB 0.452 30.187 29.700 0.058 0.000 0.781 125 E HN 0.562 nan 8.360 nan 0.000 0.466 126 N N -0.941 117.802 118.700 0.071 0.000 2.406 126 N HA 0.420 5.160 4.740 0.000 0.000 0.283 126 N C -1.085 174.444 175.510 0.032 0.000 1.074 126 N CA 0.500 53.581 53.050 0.051 0.000 0.916 126 N CB 1.996 40.504 38.487 0.035 0.000 1.639 126 N HN 0.191 nan 8.380 nan 0.000 0.485 127 G N 0.640 109.439 108.800 -0.002 0.000 2.355 127 G HA2 0.252 4.213 3.960 0.000 0.000 0.619 127 G HA3 0.252 4.213 3.960 0.000 0.000 0.619 127 G C -2.521 172.347 174.900 -0.053 0.000 1.337 127 G CA -0.919 44.169 45.100 -0.022 0.000 0.993 127 G HN 0.478 nan 8.290 nan 0.000 0.599 128 L N 0.022 121.217 121.223 -0.045 0.000 2.431 128 L HA 0.648 4.988 4.340 0.000 0.000 0.266 128 L C 0.481 177.373 176.870 0.037 0.000 0.978 128 L CA -0.915 53.902 54.840 -0.039 0.000 0.822 128 L CB 1.765 43.763 42.059 -0.101 0.000 1.310 128 L HN 0.674 nan 8.230 nan 0.000 0.409 129 I N 2.659 123.280 120.570 0.085 0.000 2.496 129 I HA 0.125 4.295 4.170 0.000 0.000 0.285 129 I C 0.749 176.922 176.117 0.093 0.000 1.080 129 I CA 0.188 61.521 61.300 0.054 0.000 1.404 129 I CB 1.228 39.251 38.000 0.038 0.000 1.403 129 I HN 0.304 nan 8.210 nan 0.000 0.539 130 V N 5.410 125.376 119.914 0.087 0.000 3.398 130 V HA 0.466 4.586 4.120 0.000 0.000 0.298 130 V C 0.358 176.579 176.094 0.212 0.000 1.496 130 V CA 0.433 62.823 62.300 0.150 0.000 1.044 130 V CB 0.677 32.543 31.823 0.072 0.000 0.880 130 V HN 0.947 nan 8.190 nan 0.000 0.443 131 G N -0.694 108.237 108.800 0.218 0.000 2.411 131 G HA2 0.467 4.427 3.960 0.000 0.000 0.295 131 G HA3 0.467 4.427 3.960 0.000 0.000 0.295 131 G C -1.813 173.228 174.900 0.234 0.000 1.542 131 G CA -0.497 44.830 45.100 0.377 0.000 0.814 131 G HN -0.079 nan 8.290 nan 0.000 0.557 132 F N 0.353 120.695 119.950 0.653 0.000 2.556 132 F HA 0.826 5.353 4.527 0.000 0.000 0.327 132 F C 0.454 176.467 175.800 0.354 0.000 1.059 132 F CA -0.698 57.596 58.000 0.490 0.000 0.953 132 F CB 2.893 42.337 39.000 0.740 0.000 1.227 132 F HN 0.476 nan 8.300 nan 0.000 0.478 133 K N 0.742 121.190 120.400 0.079 0.000 2.482 133 K HA 0.839 5.159 4.320 0.000 0.000 0.257 133 K C -0.873 175.118 176.600 -1.016 0.000 0.969 133 K CA -0.619 55.407 56.287 -0.435 0.000 0.842 133 K CB 2.520 34.770 32.500 -0.416 0.000 1.359 133 K HN 0.868 nan 8.250 nan 0.000 0.441 134 G N 1.591 109.374 108.800 -1.694 0.000 2.341 134 G HA2 0.341 4.301 3.960 0.000 0.000 0.299 134 G HA3 0.341 4.301 3.960 0.000 0.000 0.299 134 G C -1.849 172.245 174.900 -1.344 0.000 1.274 134 G CA -0.909 43.332 45.100 -1.431 0.000 0.853 134 G HN 0.497 nan 8.290 nan 0.000 0.493 135 R N -0.516 119.623 120.500 -0.602 0.000 2.574 135 R HA 0.702 5.043 4.340 0.000 0.000 0.288 135 R C -1.467 174.946 176.300 0.188 0.000 1.004 135 R CA -0.678 55.305 56.100 -0.196 0.000 0.895 135 R CB 2.440 32.664 30.300 -0.128 0.000 1.191 135 R HN 0.472 nan 8.270 nan 0.000 0.444 136 T N 0.918 115.689 114.554 0.361 0.000 2.881 136 T HA 0.483 4.833 4.350 0.000 0.000 0.290 136 T C 0.047 174.872 174.700 0.207 0.000 1.000 136 T CA -0.570 61.726 62.100 0.327 0.000 0.978 136 T CB 2.029 71.129 68.868 0.388 0.000 0.997 136 T HN 0.776 nan 8.240 nan 0.000 0.443 137 G N 1.230 110.120 108.800 0.151 0.000 2.851 137 G HA2 0.240 4.200 3.960 0.000 0.000 0.208 137 G HA3 0.240 4.200 3.960 0.000 0.000 0.208 137 G C 0.306 175.260 174.900 0.091 0.000 1.894 137 G CA -0.054 45.112 45.100 0.110 0.000 0.732 137 G HN 0.549 nan 8.290 nan 0.000 0.802 138 D N -0.214 120.233 120.400 0.079 0.000 2.271 138 D HA 0.275 4.915 4.640 0.000 0.000 0.206 138 D C 1.070 177.400 176.300 0.050 0.000 0.967 138 D CA 0.402 54.431 54.000 0.049 0.000 0.867 138 D CB 0.573 41.400 40.800 0.043 0.000 0.960 138 D HN 0.077 nan 8.370 nan 0.000 0.509 139 L N -0.535 120.750 121.223 0.103 0.000 2.170 139 L HA 0.370 4.710 4.340 0.000 0.000 0.247 139 L C -0.889 176.082 176.870 0.168 0.000 1.078 139 L CA -1.279 53.641 54.840 0.133 0.000 0.936 139 L CB 1.392 43.561 42.059 0.183 0.000 1.528 139 L HN -0.220 nan 8.230 nan 0.000 0.455 140 L N 0.604 121.942 121.223 0.191 0.000 2.342 140 L HA 0.190 4.530 4.340 0.000 0.000 0.285 140 L C 0.190 177.144 176.870 0.139 0.000 1.095 140 L CA 0.550 55.506 54.840 0.193 0.000 0.843 140 L CB 0.235 42.411 42.059 0.197 0.000 1.201 140 L HN 0.448 nan 8.230 nan 0.000 0.445 141 D N 3.159 123.628 120.400 0.115 0.000 2.137 141 D HA 0.207 4.848 4.640 0.000 0.000 0.202 141 D C 0.246 176.556 176.300 0.018 0.000 0.970 141 D CA 1.470 55.512 54.000 0.071 0.000 0.837 141 D CB 0.254 41.086 40.800 0.053 0.000 0.981 141 D HN 0.641 nan 8.370 nan 0.000 0.475 142 A N -0.537 122.260 122.820 -0.039 0.000 2.587 142 A HA 0.668 4.988 4.320 0.000 0.000 0.293 142 A C -1.794 175.679 177.584 -0.184 0.000 1.087 142 A CA -0.493 51.474 52.037 -0.116 0.000 0.692 142 A CB 1.463 20.361 19.000 -0.169 0.000 1.291 142 A HN 0.036 nan 8.150 nan 0.000 0.407 143 I N 0.010 120.471 120.570 -0.181 0.000 2.619 143 I HA 0.771 4.942 4.170 0.000 0.000 0.292 143 I C 0.118 176.176 176.117 -0.098 0.000 1.100 143 I CA 0.104 61.306 61.300 -0.162 0.000 1.043 143 I CB 2.157 40.114 38.000 -0.072 0.000 1.239 143 I HN 1.095 nan 8.210 nan 0.000 0.420 144 G N 6.191 114.921 108.800 -0.116 0.000 2.680 144 G HA2 0.775 4.735 3.960 0.000 0.000 0.290 144 G HA3 0.775 4.735 3.960 0.000 0.000 0.290 144 G C -1.881 172.977 174.900 -0.069 0.000 1.355 144 G CA -0.530 44.478 45.100 -0.153 0.000 0.903 144 G HN 0.499 nan 8.290 nan 0.000 0.474 145 I N 0.007 120.491 120.570 -0.143 0.000 2.730 145 I HA 0.401 4.571 4.170 0.000 0.000 0.298 145 I C -0.817 175.138 176.117 -0.270 0.000 1.089 145 I CA -0.787 60.391 61.300 -0.204 0.000 1.041 145 I CB 2.507 40.487 38.000 -0.035 0.000 1.235 145 I HN 0.375 nan 8.210 nan 0.000 0.423 146 H N 6.355 125.368 119.070 -0.095 0.000 2.457 146 H HA 0.670 5.226 4.556 0.000 0.000 0.335 146 H C -0.841 174.454 175.328 -0.055 0.000 1.115 146 H CA -0.360 55.649 56.048 -0.065 0.000 1.219 146 H CB 1.725 31.453 29.762 -0.057 0.000 1.471 146 H HN 0.383 nan 8.280 nan 0.000 0.491 147 M N 1.133 120.787 119.600 0.090 0.000 2.572 147 M HA 0.447 4.927 4.480 0.000 0.000 0.299 147 M C -0.402 175.911 176.300 0.021 0.000 1.205 147 M CA -0.531 54.797 55.300 0.045 0.000 0.876 147 M CB 2.527 35.150 32.600 0.039 0.000 1.728 147 M HN 0.403 nan 8.290 nan 0.000 0.458 148 S N 0.842 116.546 115.700 0.007 0.000 2.656 148 S HA 0.692 5.162 4.470 0.000 0.000 0.273 148 S C -1.418 173.170 174.600 -0.021 0.000 1.168 148 S CA -0.790 57.404 58.200 -0.011 0.000 0.817 148 S CB 1.795 64.983 63.200 -0.020 0.000 1.146 148 S HN 0.421 nan 8.310 nan 0.000 0.475 149 L N 0.000 121.207 121.223 -0.027 0.000 2.949 149 L HA 0.000 4.340 4.340 0.000 0.000 0.249 149 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 149 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502