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 2wbh_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.069 0.000 1.274 1 A CA 0.000 52.067 52.037 0.051 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 S N 0.078 115.828 115.700 0.083 0.000 2.556 2 S HA 0.545 5.015 4.470 0.000 0.000 0.280 2 S C -0.423 174.254 174.600 0.130 0.000 1.141 2 S CA 0.136 58.406 58.200 0.117 0.000 0.883 2 S CB 0.921 64.198 63.200 0.128 0.000 1.103 2 S HN 1.563 nan 8.310 nan 0.000 0.453 3 N N 1.947 120.745 118.700 0.164 0.000 2.171 3 N HA 0.155 4.895 4.740 0.000 0.000 0.212 3 N C -0.343 175.363 175.510 0.327 0.000 1.184 3 N CA -0.160 53.000 53.050 0.183 0.000 0.888 3 N CB -0.043 38.526 38.487 0.137 0.000 1.038 3 N HN 0.371 nan 8.380 nan 0.000 0.517 4 F N 3.464 123.462 119.950 0.081 0.000 2.652 4 F HA 0.391 4.918 4.527 0.000 0.000 0.352 4 F C 0.002 175.854 175.800 0.087 0.000 1.259 4 F CA -0.761 57.240 58.000 0.002 0.000 1.249 4 F CB -0.912 37.974 39.000 -0.190 0.000 1.628 4 F HN 0.049 nan 8.300 nan 0.000 0.654 5 T N 0.723 115.466 114.554 0.314 0.000 2.831 5 T HA 0.342 4.692 4.350 0.000 0.000 0.287 5 T C -0.490 174.455 174.700 0.409 0.000 1.070 5 T CA -1.074 61.140 62.100 0.189 0.000 1.010 5 T CB 1.564 70.529 68.868 0.162 0.000 1.264 5 T HN 0.424 nan 8.240 nan 0.000 0.532 6 Q N 0.386 120.320 119.800 0.222 0.000 2.373 6 Q HA 0.513 4.853 4.340 0.000 0.000 0.255 6 Q C -1.205 174.969 176.000 0.290 0.000 0.980 6 Q CA -0.568 55.361 55.803 0.209 0.000 0.882 6 Q CB 0.204 28.981 28.738 0.065 0.000 1.249 6 Q HN 0.684 nan 8.270 nan 0.000 0.438 7 F N -0.469 119.473 119.950 -0.012 0.000 2.741 7 F HA 0.565 5.092 4.527 0.000 0.000 0.313 7 F C -1.909 173.828 175.800 -0.105 0.000 1.153 7 F CA -1.373 56.585 58.000 -0.069 0.000 0.931 7 F CB 0.749 39.680 39.000 -0.114 0.000 1.335 7 F HN 0.180 nan 8.300 nan 0.000 0.460 8 V N 3.175 123.126 119.914 0.062 0.000 2.385 8 V HA 0.167 4.287 4.120 0.000 0.000 0.269 8 V C 0.573 176.633 176.094 -0.057 0.000 1.043 8 V CA -0.216 62.034 62.300 -0.084 0.000 0.906 8 V CB 0.824 32.628 31.823 -0.031 0.000 0.995 8 V HN 0.894 nan 8.190 nan 0.000 0.467 9 L N 6.398 127.461 121.223 -0.265 0.000 2.127 9 L HA 0.248 4.588 4.340 0.000 0.000 0.203 9 L C 0.731 177.525 176.870 -0.127 0.000 1.080 9 L CA 1.708 56.435 54.840 -0.189 0.000 0.768 9 L CB 0.512 42.364 42.059 -0.344 0.000 0.924 9 L HN 0.447 nan 8.230 nan 0.000 0.444 10 V N 1.045 120.851 119.914 -0.180 0.000 2.349 10 V HA 0.281 4.401 4.120 0.000 0.000 0.284 10 V C -1.275 174.766 176.094 -0.089 0.000 1.014 10 V CA -0.859 61.371 62.300 -0.117 0.000 0.826 10 V CB 1.128 32.860 31.823 -0.153 0.000 1.009 10 V HN 0.133 nan 8.190 nan 0.000 0.431 11 D N 3.675 124.044 120.400 -0.050 0.000 2.339 11 D HA 0.247 4.887 4.640 0.000 0.000 0.241 11 D C 0.153 176.433 176.300 -0.033 0.000 1.183 11 D CA 0.187 54.162 54.000 -0.042 0.000 0.859 11 D CB 0.579 41.364 40.800 -0.025 0.000 1.067 11 D HN 0.470 nan 8.370 nan 0.000 0.484 12 N N 2.412 121.088 118.700 -0.039 0.000 2.904 12 N HA 0.421 5.161 4.740 0.000 0.000 0.257 12 N C 0.488 175.983 175.510 -0.025 0.000 1.363 12 N CA 0.024 53.057 53.050 -0.028 0.000 0.856 12 N CB 0.245 38.712 38.487 -0.034 0.000 1.166 12 N HN 0.527 nan 8.380 nan 0.000 0.499 13 G N 1.691 110.480 108.800 -0.019 0.000 2.498 13 G HA2 -0.187 3.773 3.960 0.000 0.000 0.251 13 G HA3 -0.187 3.773 3.960 0.000 0.000 0.251 13 G C 0.470 175.358 174.900 -0.020 0.000 1.170 13 G CA -0.041 45.049 45.100 -0.016 0.000 0.944 13 G HN 0.891 nan 8.290 nan 0.000 0.567 14 G N -1.148 107.640 108.800 -0.020 0.000 3.695 14 G HA2 0.570 4.530 3.960 0.000 0.000 0.277 14 G HA3 0.570 4.530 3.960 0.000 0.000 0.277 14 G C 0.926 175.811 174.900 -0.025 0.000 1.001 14 G CA 1.597 46.684 45.100 -0.022 0.000 0.837 14 G HN 1.729 nan 8.290 nan 0.000 0.492 15 T N -3.404 111.134 114.554 -0.027 0.000 3.321 15 T HA 0.201 4.551 4.350 0.000 0.000 0.251 15 T C 2.003 176.682 174.700 -0.035 0.000 0.999 15 T CA 0.914 62.998 62.100 -0.028 0.000 1.186 15 T CB -0.116 68.739 68.868 -0.021 0.000 1.163 15 T HN 0.132 nan 8.240 nan 0.000 0.399 16 G N 2.720 111.500 108.800 -0.034 0.000 3.375 16 G HA2 0.271 4.231 3.960 0.000 0.000 0.247 16 G HA3 0.271 4.231 3.960 0.000 0.000 0.247 16 G C -0.671 174.192 174.900 -0.062 0.000 1.343 16 G CA -0.361 44.714 45.100 -0.040 0.000 1.368 16 G HN 0.398 nan 8.290 nan 0.000 0.549 17 D N 0.026 120.382 120.400 -0.073 0.000 2.389 17 D HA 0.286 4.926 4.640 0.000 0.000 0.247 17 D C 0.111 176.318 176.300 -0.155 0.000 1.128 17 D CA 0.054 53.994 54.000 -0.101 0.000 0.884 17 D CB 2.139 42.888 40.800 -0.084 0.000 1.194 17 D HN -0.082 nan 8.370 nan 0.000 0.441 18 V N 2.621 122.395 119.914 -0.234 0.000 2.398 18 V HA 0.355 4.476 4.120 0.000 0.000 0.286 18 V C 0.410 176.290 176.094 -0.356 0.000 1.026 18 V CA -0.428 61.652 62.300 -0.367 0.000 0.868 18 V CB 1.720 33.130 31.823 -0.689 0.000 0.982 18 V HN 0.498 nan 8.190 nan 0.000 0.443 19 T N 4.271 118.640 114.554 -0.308 0.000 2.855 19 T HA 0.607 4.957 4.350 0.000 0.000 0.281 19 T C -0.637 173.869 174.700 -0.323 0.000 1.007 19 T CA -0.388 61.535 62.100 -0.296 0.000 1.009 19 T CB 1.992 70.751 68.868 -0.182 0.000 0.983 19 T HN 0.358 nan 8.240 nan 0.000 0.455 20 V N 2.196 121.841 119.914 -0.447 0.000 2.540 20 V HA 0.824 4.944 4.120 0.000 0.000 0.302 20 V C -0.477 175.521 176.094 -0.159 0.000 1.035 20 V CA -0.561 61.529 62.300 -0.351 0.000 0.873 20 V CB 1.569 33.016 31.823 -0.626 0.000 0.992 20 V HN 1.107 nan 8.190 nan 0.000 0.428 21 A N 7.177 130.004 122.820 0.012 0.000 2.374 21 A HA 0.943 5.263 4.320 0.000 0.000 0.317 21 A C -2.903 174.678 177.584 -0.005 0.000 1.094 21 A CA -2.053 50.011 52.037 0.045 0.000 0.765 21 A CB 1.707 20.686 19.000 -0.035 0.000 1.268 21 A HN 0.639 nan 8.150 nan 0.000 0.438 22 P HA 0.018 nan 4.420 nan 0.000 0.262 22 P C 0.638 177.690 177.300 -0.413 0.000 1.182 22 P CA 0.797 63.371 63.100 -0.876 0.000 0.761 22 P CB 1.052 31.820 31.700 -1.553 0.000 0.795 23 S N 2.439 118.004 115.700 -0.225 0.000 2.830 23 S HA 0.113 4.583 4.470 0.000 0.000 0.249 23 S C 0.350 174.981 174.600 0.052 0.000 1.084 23 S CA -0.018 58.156 58.200 -0.045 0.000 0.852 23 S CB 0.067 63.279 63.200 0.021 0.000 0.802 23 S HN 0.553 nan 8.310 nan 0.000 0.481 24 N N -0.446 118.349 118.700 0.159 0.000 2.446 24 N HA 0.243 4.983 4.740 0.000 0.000 0.272 24 N C -2.265 173.395 175.510 0.250 0.000 1.127 24 N CA -0.281 52.878 53.050 0.182 0.000 0.896 24 N CB 1.539 40.096 38.487 0.116 0.000 1.658 24 N HN 0.189 nan 8.380 nan 0.000 0.483 25 F N 2.306 122.261 119.950 0.009 0.000 2.576 25 F HA 0.526 5.053 4.527 0.000 0.000 0.365 25 F C -0.619 175.117 175.800 -0.106 0.000 1.506 25 F CA -0.854 57.044 58.000 -0.171 0.000 1.113 25 F CB -0.256 38.518 39.000 -0.376 0.000 1.293 25 F HN 0.547 nan 8.300 nan 0.000 0.540 26 A N 1.351 124.258 122.820 0.145 0.000 2.363 26 A HA 0.454 4.774 4.320 0.000 0.000 0.270 26 A C 0.690 178.285 177.584 0.018 0.000 1.121 26 A CA 0.068 52.126 52.037 0.034 0.000 0.800 26 A CB -0.125 18.898 19.000 0.039 0.000 1.052 26 A HN 0.636 nan 8.150 nan 0.000 0.493 27 N N 0.416 119.083 118.700 -0.055 0.000 2.735 27 N HA -0.176 4.564 4.740 0.000 0.000 0.248 27 N C 0.752 176.246 175.510 -0.027 0.000 1.083 27 N CA 1.903 54.926 53.050 -0.046 0.000 0.703 27 N CB -1.294 37.189 38.487 -0.006 0.000 1.005 27 N HN 2.057 nan 8.380 nan 0.000 0.550 28 G N -2.357 106.391 108.800 -0.086 0.000 2.153 28 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 28 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 28 G C -0.069 174.992 174.900 0.268 0.000 0.994 28 G CA 0.325 45.442 45.100 0.028 0.000 0.698 28 G HN 0.544 nan 8.290 nan 0.000 0.521 29 V N 0.774 120.859 119.914 0.284 0.000 2.350 29 V HA 0.748 4.868 4.120 0.000 0.000 0.285 29 V C 0.665 176.815 176.094 0.094 0.000 1.014 29 V CA -0.475 61.935 62.300 0.184 0.000 0.831 29 V CB 1.317 33.215 31.823 0.124 0.000 1.000 29 V HN 1.030 nan 8.190 nan 0.000 0.433 30 A N 4.350 127.010 122.820 -0.266 0.000 2.366 30 A HA 0.632 4.952 4.320 0.000 0.000 0.272 30 A C 0.016 177.486 177.584 -0.190 0.000 1.135 30 A CA -0.213 51.325 52.037 -0.832 0.000 0.804 30 A CB 0.405 18.593 19.000 -1.354 0.000 1.064 30 A HN 0.881 nan 8.150 nan 0.000 0.499 31 E N 2.953 123.112 120.200 -0.068 0.000 2.248 31 E HA 0.480 4.830 4.350 0.000 0.000 0.267 31 E C -1.450 175.282 176.600 0.220 0.000 0.877 31 E CA -0.584 55.942 56.400 0.209 0.000 0.759 31 E CB 1.137 30.937 29.700 0.165 0.000 1.182 31 E HN 0.760 nan 8.360 nan 0.000 0.418 32 W N 4.847 126.245 121.300 0.163 0.000 2.761 32 W HA 0.548 5.208 4.660 0.000 0.000 0.340 32 W C -0.568 175.959 176.519 0.013 0.000 1.072 32 W CA -0.950 56.430 57.345 0.059 0.000 1.215 32 W CB 1.742 31.230 29.460 0.047 0.000 1.420 32 W HN 0.344 nan 8.180 nan 0.000 0.519 33 I N 1.881 122.561 120.570 0.183 0.000 2.656 33 I HA 0.113 4.283 4.170 0.000 0.000 0.292 33 I C 0.488 176.630 176.117 0.042 0.000 1.144 33 I CA -0.798 60.564 61.300 0.104 0.000 1.038 33 I CB 1.808 39.855 38.000 0.077 0.000 1.244 33 I HN 0.341 nan 8.210 nan 0.000 0.420 34 S N 3.537 119.255 115.700 0.030 0.000 2.624 34 S HA 0.409 4.879 4.470 0.000 0.000 0.263 34 S C 0.386 174.985 174.600 -0.002 0.000 1.287 34 S CA -0.364 57.825 58.200 -0.019 0.000 0.990 34 S CB 1.541 64.728 63.200 -0.023 0.000 0.950 34 S HN 0.639 nan 8.310 nan 0.000 0.561 35 S N 0.671 116.357 115.700 -0.023 0.000 2.641 35 S HA 0.398 4.868 4.470 0.000 0.000 0.261 35 S C 0.460 175.057 174.600 -0.004 0.000 1.257 35 S CA -0.218 57.973 58.200 -0.015 0.000 0.983 35 S CB -0.691 62.492 63.200 -0.027 0.000 0.990 35 S HN 0.888 nan 8.310 nan 0.000 0.572 36 N N -0.431 118.266 118.700 -0.006 0.000 5.393 36 N HA -0.177 4.563 4.740 0.000 0.000 0.330 36 N C -0.845 174.665 175.510 -0.001 0.000 0.915 36 N CA 1.004 54.051 53.050 -0.005 0.000 1.070 36 N CB -1.342 37.141 38.487 -0.006 0.000 0.848 36 N HN 0.703 nan 8.380 nan 0.000 0.486 37 S N 1.121 116.818 115.700 -0.004 0.000 2.544 37 S HA 0.010 4.480 4.470 0.000 0.000 0.290 37 S C 1.436 176.036 174.600 -0.000 0.000 1.276 37 S CA -0.023 58.175 58.200 -0.004 0.000 1.075 37 S CB 1.365 64.559 63.200 -0.010 0.000 0.849 37 S HN 0.560 nan 8.310 nan 0.000 0.494 38 R N 3.513 124.015 120.500 0.005 0.000 2.139 38 R HA -0.145 4.195 4.340 0.000 0.000 0.243 38 R C 2.233 178.534 176.300 0.001 0.000 1.145 38 R CA 2.120 58.227 56.100 0.011 0.000 0.976 38 R CB -1.220 29.090 30.300 0.017 0.000 0.866 38 R HN 0.782 nan 8.270 nan 0.000 0.449 39 S N -0.497 115.199 115.700 -0.007 0.000 2.419 39 S HA -0.165 4.305 4.470 0.000 0.000 0.233 39 S C 1.315 175.889 174.600 -0.044 0.000 1.016 39 S CA 1.153 59.342 58.200 -0.018 0.000 0.974 39 S CB -0.198 62.991 63.200 -0.017 0.000 0.786 39 S HN 0.566 nan 8.310 nan 0.000 0.492 40 Q N 0.788 120.562 119.800 -0.044 0.000 2.189 40 Q HA 0.547 4.887 4.340 0.000 0.000 0.221 40 Q C 0.037 176.004 176.000 -0.056 0.000 0.848 40 Q CA -0.161 55.597 55.803 -0.074 0.000 1.007 40 Q CB 0.840 29.541 28.738 -0.061 0.000 1.116 40 Q HN 0.647 nan 8.270 nan 0.000 0.481 41 A N 0.270 123.075 122.820 -0.026 0.000 2.304 41 A HA 0.495 4.815 4.320 0.000 0.000 0.301 41 A C -0.992 176.610 177.584 0.030 0.000 1.132 41 A CA -0.408 51.656 52.037 0.045 0.000 0.819 41 A CB 0.350 19.379 19.000 0.048 0.000 1.094 41 A HN 0.182 nan 8.150 nan 0.000 0.492 42 Y N 0.723 120.984 120.300 -0.066 0.000 2.326 42 Y HA 0.445 4.995 4.550 0.000 0.000 0.333 42 Y C 0.734 176.614 175.900 -0.033 0.000 1.240 42 Y CA 0.553 58.612 58.100 -0.068 0.000 1.365 42 Y CB 0.898 39.305 38.460 -0.089 0.000 1.289 42 Y HN 0.685 nan 8.280 nan 0.000 0.548 43 K N 1.212 121.694 120.400 0.135 0.000 2.464 43 K HA 0.772 5.092 4.320 0.000 0.000 0.253 43 K C -2.273 174.419 176.600 0.152 0.000 0.933 43 K CA -0.622 55.747 56.287 0.136 0.000 0.801 43 K CB 1.689 34.254 32.500 0.108 0.000 1.271 43 K HN 0.484 nan 8.250 nan 0.000 0.430 44 V N 2.578 122.621 119.914 0.215 0.000 2.709 44 V HA 0.518 4.638 4.120 0.000 0.000 0.308 44 V C -0.565 175.756 176.094 0.378 0.000 1.062 44 V CA -0.581 61.854 62.300 0.224 0.000 0.901 44 V CB 1.917 33.816 31.823 0.126 0.000 1.003 44 V HN 1.036 nan 8.190 nan 0.000 0.425 45 T N 0.457 115.200 114.554 0.316 0.000 2.901 45 T HA 0.783 5.133 4.350 0.000 0.000 0.293 45 T C -0.936 173.954 174.700 0.317 0.000 1.084 45 T CA -0.784 61.535 62.100 0.364 0.000 1.008 45 T CB 1.904 70.913 68.868 0.236 0.000 1.170 45 T HN 1.028 nan 8.240 nan 0.000 0.509 46 C N 2.088 121.575 119.300 0.311 0.000 3.006 46 C HA 0.887 5.347 4.460 0.000 0.000 0.359 46 C C -0.970 174.123 174.990 0.172 0.000 1.103 46 C CA 0.302 59.472 59.018 0.253 0.000 1.286 46 C CB 0.554 28.489 27.740 0.326 0.000 1.694 46 C HN 1.561 nan 8.230 nan 0.000 0.511 47 S N 4.050 119.839 115.700 0.148 0.000 2.550 47 S HA 0.890 5.360 4.470 0.000 0.000 0.270 47 S C -1.512 173.100 174.600 0.019 0.000 1.145 47 S CA -0.524 57.732 58.200 0.092 0.000 0.852 47 S CB 1.495 64.745 63.200 0.084 0.000 1.119 47 S HN 1.446 nan 8.310 nan 0.000 0.465 48 V N 2.217 122.081 119.914 -0.082 0.000 2.709 48 V HA 0.880 5.000 4.120 0.000 0.000 0.308 48 V C -0.270 175.709 176.094 -0.191 0.000 1.062 48 V CA -0.754 61.364 62.300 -0.303 0.000 0.901 48 V CB 1.698 33.196 31.823 -0.542 0.000 1.003 48 V HN 1.168 nan 8.190 nan 0.000 0.425 49 R N 3.015 123.402 120.500 -0.188 0.000 2.710 49 R HA 0.446 4.786 4.340 0.000 0.000 0.270 49 R C -1.555 174.680 176.300 -0.110 0.000 1.021 49 R CA -0.804 55.227 56.100 -0.115 0.000 0.889 49 R CB 2.299 32.558 30.300 -0.068 0.000 1.243 49 R HN 0.755 nan 8.270 nan 0.000 0.464 50 Q N 1.508 121.258 119.800 -0.084 0.000 2.369 50 Q HA 0.137 4.477 4.340 0.000 0.000 0.247 50 Q C 0.527 176.496 176.000 -0.051 0.000 1.083 50 Q CA 0.264 56.023 55.803 -0.073 0.000 0.905 50 Q CB 1.000 29.698 28.738 -0.066 0.000 1.305 50 Q HN 0.716 nan 8.270 nan 0.000 0.465 51 S N 1.537 117.211 115.700 -0.043 0.000 2.395 51 S HA 0.007 4.477 4.470 0.000 0.000 0.225 51 S C 0.861 175.450 174.600 -0.019 0.000 1.027 51 S CA 0.576 58.761 58.200 -0.024 0.000 0.965 51 S CB -0.027 63.166 63.200 -0.012 0.000 0.812 51 S HN 0.608 nan 8.310 nan 0.000 0.482 52 S N -0.633 115.054 115.700 -0.022 0.000 2.794 52 S HA 0.808 5.278 4.470 0.000 0.000 0.299 52 S C 0.950 175.533 174.600 -0.029 0.000 1.179 52 S CA -0.310 57.880 58.200 -0.016 0.000 0.838 52 S CB 0.828 64.027 63.200 -0.003 0.000 1.206 52 S HN 0.480 nan 8.310 nan 0.000 0.523 53 A N 0.263 123.070 122.820 -0.021 0.000 1.972 53 A HA -0.004 4.316 4.320 0.000 0.000 0.219 53 A C 1.948 179.496 177.584 -0.061 0.000 1.169 53 A CA 1.469 53.488 52.037 -0.031 0.000 0.635 53 A CB -0.861 18.133 19.000 -0.011 0.000 0.810 53 A HN 0.792 nan 8.150 nan 0.000 0.446 54 Q N -0.797 118.973 119.800 -0.050 0.000 2.282 54 Q HA 0.155 4.495 4.340 0.000 0.000 0.206 54 Q C -0.780 175.155 176.000 -0.109 0.000 0.878 54 Q CA -0.122 55.620 55.803 -0.102 0.000 0.944 54 Q CB 0.403 29.143 28.738 0.003 0.000 1.100 54 Q HN 0.508 nan 8.270 nan 0.000 0.509 55 N N 0.707 119.368 118.700 -0.066 0.000 2.235 55 N HA 0.372 5.112 4.740 0.000 0.000 0.293 55 N C -1.040 174.440 175.510 -0.051 0.000 1.083 55 N CA -0.451 52.572 53.050 -0.044 0.000 0.801 55 N CB 1.816 40.300 38.487 -0.007 0.000 1.559 55 N HN -0.029 nan 8.380 nan 0.000 0.472 56 R N 0.704 121.177 120.500 -0.045 0.000 2.668 56 R HA 0.492 4.832 4.340 0.000 0.000 0.279 56 R C -0.344 175.931 176.300 -0.043 0.000 0.976 56 R CA -0.773 55.280 56.100 -0.078 0.000 0.978 56 R CB 2.224 32.458 30.300 -0.111 0.000 1.133 56 R HN 0.422 nan 8.270 nan 0.000 0.484 57 K N 2.375 122.724 120.400 -0.085 0.000 2.578 57 K HA 0.252 4.572 4.320 0.000 0.000 0.250 57 K C -1.543 175.025 176.600 -0.053 0.000 0.955 57 K CA -0.540 55.746 56.287 -0.001 0.000 0.825 57 K CB 0.968 33.473 32.500 0.009 0.000 1.151 57 K HN 0.412 nan 8.250 nan 0.000 0.432 58 Y N 1.515 121.827 120.300 0.020 0.000 2.319 58 Y HA 0.219 4.769 4.550 0.000 0.000 0.328 58 Y C 0.323 176.243 175.900 0.033 0.000 1.133 58 Y CA -0.017 58.099 58.100 0.028 0.000 1.265 58 Y CB 1.859 40.334 38.460 0.024 0.000 1.218 58 Y HN 0.394 nan 8.280 nan 0.000 0.508 59 T N 5.450 120.111 114.554 0.179 0.000 2.791 59 T HA 0.512 4.862 4.350 0.000 0.000 0.288 59 T C -0.650 174.141 174.700 0.150 0.000 0.999 59 T CA -0.563 61.619 62.100 0.137 0.000 0.952 59 T CB 0.297 69.223 68.868 0.096 0.000 0.938 59 T HN 0.192 nan 8.240 nan 0.000 0.444 60 I N 3.074 123.723 120.570 0.132 0.000 2.493 60 I HA 0.575 4.745 4.170 0.000 0.000 0.298 60 I C 0.148 176.333 176.117 0.113 0.000 0.998 60 I CA -1.265 60.108 61.300 0.123 0.000 1.137 60 I CB 1.528 39.575 38.000 0.078 0.000 1.310 60 I HN 0.501 nan 8.210 nan 0.000 0.445 61 K N 4.002 124.479 120.400 0.129 0.000 2.498 61 K HA 0.790 5.110 4.320 0.000 0.000 0.254 61 K C -1.521 175.159 176.600 0.133 0.000 0.933 61 K CA -0.693 55.673 56.287 0.132 0.000 0.806 61 K CB 3.290 35.879 32.500 0.147 0.000 1.301 61 K HN 0.285 nan 8.250 nan 0.000 0.432 62 V N 1.893 121.879 119.914 0.119 0.000 2.789 62 V HA 0.375 4.495 4.120 0.000 0.000 0.311 62 V C -0.966 175.163 176.094 0.058 0.000 1.073 62 V CA -0.838 61.520 62.300 0.096 0.000 0.921 62 V CB 2.172 34.045 31.823 0.084 0.000 1.009 62 V HN 0.741 nan 8.190 nan 0.000 0.426 63 E N 2.206 122.402 120.200 -0.006 0.000 2.234 63 E HA 0.635 4.985 4.350 0.000 0.000 0.266 63 E C -1.631 174.823 176.600 -0.242 0.000 0.877 63 E CA -0.612 55.674 56.400 -0.191 0.000 0.758 63 E CB 2.749 32.317 29.700 -0.221 0.000 1.170 63 E HN 0.405 nan 8.360 nan 0.000 0.415 64 V N 4.947 124.667 119.914 -0.322 0.000 2.378 64 V HA 0.366 4.486 4.120 0.000 0.000 0.288 64 V C -2.179 173.616 176.094 -0.498 0.000 1.016 64 V CA -1.724 60.300 62.300 -0.460 0.000 0.840 64 V CB 1.378 33.091 31.823 -0.184 0.000 0.994 64 V HN 0.560 nan 8.190 nan 0.000 0.431 65 P HA 0.385 nan 4.420 nan 0.000 0.284 65 P C -1.247 175.690 177.300 -0.604 0.000 1.258 65 P CA -0.894 61.879 63.100 -0.544 0.000 0.824 65 P CB 1.865 33.283 31.700 -0.470 0.000 1.038 66 K N 2.225 122.140 120.400 -0.810 0.000 2.263 66 K HA 0.324 4.644 4.320 0.000 0.000 0.272 66 K C -0.782 175.483 176.600 -0.558 0.000 1.033 66 K CA -0.647 55.095 56.287 -0.908 0.000 0.884 66 K CB 0.266 31.687 32.500 -1.799 0.000 1.107 66 K HN 0.128 nan 8.250 nan 0.000 0.460 67 V N 3.671 123.376 119.914 -0.349 0.000 2.637 67 V HA 0.576 4.696 4.120 0.000 0.000 0.296 67 V C 0.193 176.175 176.094 -0.186 0.000 1.046 67 V CA 0.568 62.736 62.300 -0.220 0.000 1.066 67 V CB 0.626 32.364 31.823 -0.142 0.000 0.968 67 V HN 0.999 nan 8.190 nan 0.000 0.483 68 A N 3.954 126.690 122.820 -0.141 0.000 2.564 68 A HA 0.775 5.095 4.320 0.000 0.000 0.291 68 A C -0.604 176.940 177.584 -0.067 0.000 1.102 68 A CA -0.614 51.362 52.037 -0.101 0.000 0.660 68 A CB 1.717 20.651 19.000 -0.110 0.000 1.283 68 A HN 0.584 nan 8.150 nan 0.000 0.430 69 T N 1.510 116.037 114.554 -0.045 0.000 2.792 69 T HA 0.537 4.887 4.350 0.000 0.000 0.280 69 T C -0.361 174.326 174.700 -0.021 0.000 0.990 69 T CA -0.202 61.880 62.100 -0.031 0.000 0.960 69 T CB 1.261 70.115 68.868 -0.023 0.000 0.939 69 T HN 0.670 nan 8.240 nan 0.000 0.439 70 Q N 2.335 122.125 119.800 -0.017 0.000 2.256 70 Q HA 0.462 4.802 4.340 0.000 0.000 0.254 70 Q C -1.115 174.882 176.000 -0.005 0.000 0.916 70 Q CA -0.396 55.403 55.803 -0.008 0.000 0.932 70 Q CB 0.750 29.485 28.738 -0.005 0.000 1.207 70 Q HN 0.540 nan 8.270 nan 0.000 0.426 71 T N 3.540 118.093 114.554 -0.001 0.000 2.815 71 T HA 0.476 4.826 4.350 0.000 0.000 0.289 71 T C -1.161 173.540 174.700 0.002 0.000 1.000 71 T CA -0.465 61.635 62.100 -0.001 0.000 0.958 71 T CB 1.257 70.125 68.868 -0.001 0.000 0.944 71 T HN 0.403 nan 8.240 nan 0.000 0.442 72 V N 2.424 122.339 119.914 0.002 0.000 2.577 72 V HA 0.655 4.775 4.120 0.000 0.000 0.303 72 V C 0.911 177.007 176.094 0.003 0.000 1.042 72 V CA -0.184 62.118 62.300 0.004 0.000 0.872 72 V CB 1.585 33.411 31.823 0.005 0.000 0.998 72 V HN 1.149 nan 8.190 nan 0.000 0.423 73 G N 3.756 112.558 108.800 0.003 0.000 2.258 73 G HA2 -0.004 3.956 3.960 0.000 0.000 0.274 73 G HA3 -0.004 3.956 3.960 0.000 0.000 0.274 73 G C 1.246 176.147 174.900 0.002 0.000 1.021 73 G CA 1.046 46.147 45.100 0.003 0.000 0.798 73 G HN 2.391 nan 8.290 nan 0.000 0.507 74 G N -3.225 105.576 108.800 0.001 0.000 2.179 74 G HA2 -0.065 3.895 3.960 0.000 0.000 0.260 74 G HA3 -0.065 3.895 3.960 0.000 0.000 0.260 74 G C 0.412 175.312 174.900 -0.000 0.000 0.977 74 G CA 0.547 45.648 45.100 0.001 0.000 0.641 74 G HN 1.664 nan 8.290 nan 0.000 0.533 75 V N 2.300 122.214 119.914 0.000 0.000 2.383 75 V HA 0.493 4.613 4.120 0.000 0.000 0.275 75 V C 0.318 176.411 176.094 -0.002 0.000 1.036 75 V CA -0.508 61.792 62.300 -0.001 0.000 0.889 75 V CB 1.357 33.180 31.823 0.000 0.000 0.985 75 V HN 0.465 nan 8.190 nan 0.000 0.459 76 E N 6.193 126.391 120.200 -0.003 0.000 2.191 76 E HA 0.725 5.075 4.350 0.000 0.000 0.278 76 E C -1.285 175.311 176.600 -0.007 0.000 0.972 76 E CA -0.748 55.649 56.400 -0.005 0.000 0.804 76 E CB 2.306 32.002 29.700 -0.007 0.000 1.110 76 E HN 0.450 nan 8.360 nan 0.000 0.394 77 L N 2.860 124.078 121.223 -0.008 0.000 2.362 77 L HA 0.430 4.770 4.340 0.000 0.000 0.271 77 L C -2.471 174.389 176.870 -0.016 0.000 1.002 77 L CA -2.723 52.111 54.840 -0.010 0.000 0.818 77 L CB 2.285 44.340 42.059 -0.007 0.000 1.298 77 L HN 0.343 nan 8.230 nan 0.000 0.420 78 P HA 0.135 nan 4.420 nan 0.000 0.276 78 P C -0.775 176.505 177.300 -0.033 0.000 1.264 78 P CA -0.139 62.944 63.100 -0.028 0.000 0.769 78 P CB 0.882 32.567 31.700 -0.025 0.000 0.840 79 V N 0.464 120.350 119.914 -0.046 0.000 3.158 79 V HA 0.946 5.066 4.120 0.000 0.000 0.311 79 V C -0.667 175.372 176.094 -0.092 0.000 1.181 79 V CA -1.786 60.482 62.300 -0.053 0.000 1.054 79 V CB 1.695 33.496 31.823 -0.036 0.000 1.085 79 V HN 0.440 nan 8.190 nan 0.000 0.446 80 A N 0.413 123.171 122.820 -0.104 0.000 2.260 80 A HA 0.822 5.142 4.320 0.000 0.000 0.308 80 A C 1.188 178.670 177.584 -0.170 0.000 1.254 80 A CA -0.011 51.919 52.037 -0.179 0.000 0.874 80 A CB 0.880 19.773 19.000 -0.179 0.000 1.153 80 A HN 2.020 nan 8.150 nan 0.000 0.527 81 A N 3.481 126.142 122.820 -0.265 0.000 1.940 81 A HA 0.177 4.497 4.320 0.000 0.000 0.219 81 A C 0.834 178.387 177.584 -0.050 0.000 1.176 81 A CA 1.569 53.496 52.037 -0.183 0.000 0.631 81 A CB -0.344 18.489 19.000 -0.279 0.000 0.814 81 A HN 1.382 nan 8.150 nan 0.000 0.446 82 W N -3.619 117.661 121.300 -0.032 0.000 2.982 82 W HA 0.692 5.352 4.660 0.000 0.000 0.344 82 W C -1.280 175.190 176.519 -0.081 0.000 1.215 82 W CA -1.181 56.152 57.345 -0.021 0.000 1.182 82 W CB 0.418 29.877 29.460 -0.001 0.000 1.437 82 W HN -0.122 nan 8.180 nan 0.000 0.570 83 R N 1.182 121.871 120.500 0.315 0.000 2.628 83 R HA 0.538 4.878 4.340 0.000 0.000 0.288 83 R C -0.501 175.813 176.300 0.023 0.000 0.980 83 R CA -0.725 55.353 56.100 -0.036 0.000 0.891 83 R CB 2.663 32.682 30.300 -0.469 0.000 1.188 83 R HN 0.425 nan 8.270 nan 0.000 0.450 84 S N 1.687 117.391 115.700 0.007 0.000 2.585 84 S HA 0.417 4.887 4.470 0.000 0.000 0.277 84 S C -0.940 173.553 174.600 -0.178 0.000 1.241 84 S CA -0.589 57.633 58.200 0.036 0.000 1.041 84 S CB 0.673 63.927 63.200 0.090 0.000 0.987 84 S HN 0.396 nan 8.310 nan 0.000 0.512 85 Y N 1.204 121.542 120.300 0.064 0.000 2.338 85 Y HA 0.494 5.044 4.550 0.000 0.000 0.328 85 Y C -0.375 175.554 175.900 0.047 0.000 0.965 85 Y CA -0.963 57.168 58.100 0.053 0.000 1.208 85 Y CB 1.143 39.631 38.460 0.047 0.000 1.132 85 Y HN 0.543 nan 8.280 nan 0.000 0.469 86 L N 4.509 125.828 121.223 0.159 0.000 2.289 86 L HA 0.545 4.885 4.340 0.000 0.000 0.285 86 L C -0.759 176.186 176.870 0.125 0.000 1.049 86 L CA -0.349 54.562 54.840 0.119 0.000 0.804 86 L CB 1.016 43.125 42.059 0.084 0.000 1.195 86 L HN 0.745 nan 8.230 nan 0.000 0.428 87 N N 5.514 124.276 118.700 0.102 0.000 2.430 87 N HA 0.679 5.419 4.740 0.000 0.000 0.290 87 N C -1.466 174.086 175.510 0.070 0.000 1.063 87 N CA -0.640 52.465 53.050 0.092 0.000 0.883 87 N CB 1.211 39.753 38.487 0.091 0.000 1.465 87 N HN 0.664 nan 8.380 nan 0.000 0.493 88 M N 0.391 120.033 119.600 0.070 0.000 2.464 88 M HA 0.593 5.073 4.480 0.000 0.000 0.308 88 M C -1.258 175.084 176.300 0.069 0.000 1.127 88 M CA -0.704 54.631 55.300 0.059 0.000 0.913 88 M CB 2.530 35.157 32.600 0.045 0.000 1.689 88 M HN 0.296 nan 8.290 nan 0.000 0.445 89 E N 2.492 122.730 120.200 0.064 0.000 2.191 89 E HA 0.595 4.945 4.350 0.000 0.000 0.263 89 E C -1.852 174.795 176.600 0.078 0.000 0.881 89 E CA -0.887 55.560 56.400 0.079 0.000 0.757 89 E CB 3.162 32.901 29.700 0.064 0.000 1.147 89 E HN 0.584 nan 8.360 nan 0.000 0.414 90 L N 2.554 123.847 121.223 0.116 0.000 2.319 90 L HA 0.392 4.732 4.340 0.000 0.000 0.281 90 L C -0.915 176.050 176.870 0.157 0.000 1.005 90 L CA -0.072 54.831 54.840 0.105 0.000 0.828 90 L CB 1.817 43.909 42.059 0.055 0.000 1.227 90 L HN 0.354 nan 8.230 nan 0.000 0.415 91 T N 6.766 121.384 114.554 0.106 0.000 2.749 91 T HA 0.627 4.977 4.350 0.000 0.000 0.287 91 T C -0.167 174.591 174.700 0.096 0.000 0.970 91 T CA -0.016 62.142 62.100 0.096 0.000 0.980 91 T CB 0.431 69.336 68.868 0.062 0.000 0.924 91 T HN 0.419 nan 8.240 nan 0.000 0.456 92 I N 5.417 126.050 120.570 0.106 0.000 2.447 92 I HA 0.337 4.507 4.170 0.000 0.000 0.287 92 I C -2.475 173.673 176.117 0.051 0.000 1.023 92 I CA -2.841 58.514 61.300 0.091 0.000 1.083 92 I CB 2.468 40.547 38.000 0.131 0.000 1.245 92 I HN 0.304 nan 8.210 nan 0.000 0.434 93 P HA 0.106 nan 4.420 nan 0.000 0.269 93 P C 1.123 178.364 177.300 -0.099 0.000 1.209 93 P CA -0.222 62.889 63.100 0.019 0.000 0.776 93 P CB 0.575 32.383 31.700 0.179 0.000 0.876 94 I N -2.150 118.215 120.570 -0.341 0.000 2.916 94 I HA -0.138 4.032 4.170 0.000 0.000 0.267 94 I C 0.671 176.547 176.117 -0.402 0.000 1.263 94 I CA 1.375 62.446 61.300 -0.380 0.000 1.471 94 I CB -0.797 36.931 38.000 -0.453 0.000 1.089 94 I HN 0.079 nan 8.210 nan 0.000 0.468 95 F N 2.513 122.474 119.950 0.017 0.000 2.748 95 F HA 0.338 4.865 4.527 0.000 0.000 0.299 95 F C 1.806 177.616 175.800 0.017 0.000 1.154 95 F CA -0.074 57.935 58.000 0.015 0.000 1.446 95 F CB -0.699 38.309 39.000 0.012 0.000 1.112 95 F HN 0.037 nan 8.300 nan 0.000 0.584 96 A N 0.954 123.852 122.820 0.130 0.000 2.454 96 A HA 0.417 4.737 4.320 0.000 0.000 0.260 96 A C 0.802 178.428 177.584 0.071 0.000 1.106 96 A CA -0.144 51.954 52.037 0.101 0.000 0.780 96 A CB -0.319 18.727 19.000 0.076 0.000 1.044 96 A HN 0.292 nan 8.150 nan 0.000 0.498 97 T N 0.821 115.415 114.554 0.067 0.000 2.732 97 T HA 0.151 4.501 4.350 0.000 0.000 0.287 97 T C 0.991 175.713 174.700 0.038 0.000 0.993 97 T CA -0.052 62.078 62.100 0.049 0.000 0.966 97 T CB 0.273 69.168 68.868 0.045 0.000 1.047 97 T HN 0.494 nan 8.240 nan 0.000 0.527 98 N N 0.335 119.053 118.700 0.030 0.000 2.223 98 N HA -0.060 4.680 4.740 0.000 0.000 0.185 98 N C 2.153 177.673 175.510 0.017 0.000 1.016 98 N CA 1.422 54.486 53.050 0.023 0.000 0.863 98 N CB -0.611 37.888 38.487 0.019 0.000 0.983 98 N HN 0.640 nan 8.380 nan 0.000 0.429 99 S N 0.568 116.279 115.700 0.018 0.000 2.368 99 S HA -0.081 4.389 4.470 0.000 0.000 0.224 99 S C 1.165 175.772 174.600 0.013 0.000 1.029 99 S CA 0.998 59.205 58.200 0.013 0.000 0.988 99 S CB -0.245 62.963 63.200 0.013 0.000 0.838 99 S HN 0.349 nan 8.310 nan 0.000 0.462 100 D N 1.310 121.723 120.400 0.022 0.000 2.144 100 D HA -0.060 4.580 4.640 0.000 0.000 0.199 100 D C 2.037 178.346 176.300 0.016 0.000 0.984 100 D CA 0.860 54.873 54.000 0.023 0.000 0.834 100 D CB -0.599 40.224 40.800 0.039 0.000 0.955 100 D HN 0.373 nan 8.370 nan 0.000 0.465 101 C N 0.968 120.277 119.300 0.015 0.000 2.425 101 C HA -0.081 4.379 4.460 0.000 0.000 0.277 101 C C 2.612 177.591 174.990 -0.018 0.000 1.280 101 C CA 0.346 59.364 59.018 0.001 0.000 1.744 101 C CB -0.836 26.908 27.740 0.008 0.000 1.989 101 C HN 0.402 nan 8.230 nan 0.000 0.491 102 E N 0.381 120.574 120.200 -0.012 0.000 2.110 102 E HA -0.220 4.130 4.350 0.000 0.000 0.193 102 E C 1.963 178.551 176.600 -0.020 0.000 0.988 102 E CA 0.937 57.325 56.400 -0.019 0.000 0.804 102 E CB -0.206 29.487 29.700 -0.012 0.000 0.745 102 E HN 0.491 nan 8.360 nan 0.000 0.458 103 L N 0.686 121.902 121.223 -0.012 0.000 2.056 103 L HA -0.125 4.215 4.340 0.000 0.000 0.207 103 L C 2.013 178.874 176.870 -0.016 0.000 1.078 103 L CA 1.314 56.148 54.840 -0.011 0.000 0.749 103 L CB -0.104 41.953 42.059 -0.003 0.000 0.901 103 L HN 0.137 nan 8.230 nan 0.000 0.433 104 I N -1.833 118.726 120.570 -0.018 0.000 2.208 104 I HA -0.310 3.860 4.170 0.000 0.000 0.245 104 I C 2.292 178.384 176.117 -0.042 0.000 1.097 104 I CA 1.130 62.415 61.300 -0.025 0.000 1.363 104 I CB -0.385 37.599 38.000 -0.026 0.000 1.051 104 I HN 0.055 nan 8.210 nan 0.000 0.413 105 V N 0.851 120.733 119.914 -0.054 0.000 2.307 105 V HA -0.273 3.847 4.120 0.000 0.000 0.245 105 V C 2.384 178.450 176.094 -0.047 0.000 1.045 105 V CA 1.807 64.068 62.300 -0.065 0.000 1.024 105 V CB -0.644 31.135 31.823 -0.072 0.000 0.651 105 V HN 0.384 nan 8.190 nan 0.000 0.449 106 K N 0.206 120.585 120.400 -0.035 0.000 2.147 106 K HA -0.131 4.189 4.320 0.000 0.000 0.205 106 K C 2.232 178.817 176.600 -0.024 0.000 1.049 106 K CA 1.378 57.648 56.287 -0.028 0.000 0.936 106 K CB -0.351 32.137 32.500 -0.021 0.000 0.722 106 K HN 0.498 nan 8.250 nan 0.000 0.446 107 A N 1.157 123.963 122.820 -0.023 0.000 1.898 107 A HA -0.122 4.198 4.320 0.000 0.000 0.216 107 A C 2.102 179.673 177.584 -0.021 0.000 1.181 107 A CA 1.206 53.232 52.037 -0.019 0.000 0.620 107 A CB -0.335 18.655 19.000 -0.015 0.000 0.819 107 A HN 0.169 nan 8.150 nan 0.000 0.442 108 M N -0.240 119.343 119.600 -0.029 0.000 2.117 108 M HA -0.223 4.257 4.480 0.000 0.000 0.262 108 M C 2.421 178.704 176.300 -0.028 0.000 1.065 108 M CA 1.860 57.141 55.300 -0.031 0.000 1.114 108 M CB -0.301 32.272 32.600 -0.046 0.000 1.361 108 M HN 0.613 nan 8.290 nan 0.000 0.408 109 Q N -1.049 118.732 119.800 -0.032 0.000 2.245 109 Q HA 0.026 4.366 4.340 0.000 0.000 0.201 109 Q C 1.990 177.978 176.000 -0.020 0.000 0.955 109 Q CA 1.228 57.015 55.803 -0.027 0.000 0.870 109 Q CB -0.509 28.210 28.738 -0.032 0.000 0.945 109 Q HN 0.572 nan 8.270 nan 0.000 0.461 110 G N 2.135 110.924 108.800 -0.019 0.000 2.402 110 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 110 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 110 G C 1.446 176.338 174.900 -0.013 0.000 1.162 110 G CA 0.675 45.766 45.100 -0.015 0.000 0.777 110 G HN 0.267 nan 8.290 nan 0.000 0.539 111 L N 0.216 121.431 121.223 -0.013 0.000 2.013 111 L HA -0.001 4.339 4.340 0.000 0.000 0.212 111 L C 2.318 179.183 176.870 -0.009 0.000 1.073 111 L CA 1.645 56.478 54.840 -0.011 0.000 0.753 111 L CB -0.190 41.863 42.059 -0.010 0.000 0.890 111 L HN 0.203 nan 8.230 nan 0.000 0.432 112 L N -0.826 120.392 121.223 -0.008 0.000 2.607 112 L HA 0.089 4.429 4.340 0.000 0.000 0.228 112 L C 0.932 177.799 176.870 -0.004 0.000 1.123 112 L CA -0.251 54.586 54.840 -0.004 0.000 0.890 112 L CB -0.379 41.679 42.059 -0.003 0.000 1.103 112 L HN 0.136 nan 8.230 nan 0.000 0.468 113 K N 1.310 121.706 120.400 -0.007 0.000 2.485 113 K HA -0.087 4.233 4.320 0.000 0.000 0.277 113 K C -0.154 176.444 176.600 -0.004 0.000 0.990 113 K CA -0.192 56.092 56.287 -0.007 0.000 0.994 113 K CB 0.437 32.932 32.500 -0.009 0.000 0.906 113 K HN -0.102 nan 8.250 nan 0.000 0.488 114 D N 2.446 122.845 120.400 -0.002 0.000 2.520 114 D HA 0.076 4.716 4.640 0.000 0.000 0.243 114 D C 0.991 177.291 176.300 0.000 0.000 1.160 114 D CA 2.216 56.217 54.000 0.001 0.000 0.877 114 D CB 0.289 41.090 40.800 0.002 0.000 1.150 114 D HN 0.724 nan 8.370 nan 0.000 0.494 115 G N 2.870 111.671 108.800 0.002 0.000 2.279 115 G HA2 -0.281 3.679 3.960 0.000 0.000 0.223 115 G HA3 -0.281 3.679 3.960 0.000 0.000 0.223 115 G C 0.542 175.437 174.900 -0.007 0.000 1.015 115 G CA -0.322 44.778 45.100 -0.000 0.000 0.621 115 G HN 0.557 nan 8.290 nan 0.000 0.506 116 N N 1.826 120.521 118.700 -0.009 0.000 2.399 116 N HA 0.386 5.126 4.740 0.000 0.000 0.250 116 N C -0.943 174.554 175.510 -0.021 0.000 1.272 116 N CA -1.041 51.999 53.050 -0.016 0.000 0.928 116 N CB 0.828 39.307 38.487 -0.014 0.000 1.158 116 N HN 0.063 nan 8.380 nan 0.000 0.463 117 P HA -0.077 nan 4.420 nan 0.000 0.214 117 P C 1.407 178.688 177.300 -0.031 0.000 1.163 117 P CA 1.259 64.329 63.100 -0.050 0.000 0.883 117 P CB 0.224 31.882 31.700 -0.071 0.000 0.788 118 I N 0.708 121.266 120.570 -0.020 0.000 2.179 118 I HA -0.154 4.016 4.170 0.000 0.000 0.242 118 I C -0.326 175.794 176.117 0.005 0.000 1.088 118 I CA 1.964 63.260 61.300 -0.006 0.000 1.357 118 I CB -1.990 36.008 38.000 -0.004 0.000 1.051 118 I HN 0.075 nan 8.210 nan 0.000 0.409 119 P HA -0.141 nan 4.420 nan 0.000 0.217 119 P C 1.556 178.867 177.300 0.018 0.000 1.150 119 P CA 1.936 65.044 63.100 0.012 0.000 0.832 119 P CB -0.130 31.575 31.700 0.009 0.000 0.787 120 S N -0.699 115.010 115.700 0.015 0.000 2.470 120 S HA 0.170 4.640 4.470 0.000 0.000 0.225 120 S C 2.179 176.806 174.600 0.044 0.000 1.006 120 S CA 0.575 58.791 58.200 0.027 0.000 0.934 120 S CB -0.983 62.229 63.200 0.020 0.000 0.778 120 S HN 0.108 nan 8.310 nan 0.000 0.517 121 A N 2.518 125.362 122.820 0.040 0.000 1.855 121 A HA 0.163 4.483 4.320 0.000 0.000 0.215 121 A C 2.141 179.758 177.584 0.055 0.000 1.191 121 A CA 1.234 53.311 52.037 0.066 0.000 0.613 121 A CB -0.843 18.186 19.000 0.049 0.000 0.829 121 A HN 0.518 nan 8.150 nan 0.000 0.442 122 I N 0.081 120.674 120.570 0.038 0.000 2.163 122 I HA -0.320 3.850 4.170 0.000 0.000 0.243 122 I C 2.843 178.981 176.117 0.036 0.000 1.085 122 I CA 1.248 62.568 61.300 0.034 0.000 1.347 122 I CB -0.342 37.676 38.000 0.031 0.000 1.044 122 I HN 0.350 nan 8.210 nan 0.000 0.408 123 A N 0.316 123.158 122.820 0.037 0.000 2.178 123 A HA 0.079 4.399 4.320 0.000 0.000 0.218 123 A C 1.903 179.510 177.584 0.038 0.000 1.157 123 A CA 1.604 53.663 52.037 0.038 0.000 0.689 123 A CB -0.479 18.542 19.000 0.035 0.000 0.787 123 A HN 0.465 nan 8.150 nan 0.000 0.465 124 A N -0.918 121.926 122.820 0.041 0.000 2.631 124 A HA 0.387 4.707 4.320 0.000 0.000 0.294 124 A C 0.436 178.037 177.584 0.029 0.000 1.156 124 A CA -0.207 51.853 52.037 0.038 0.000 0.963 124 A CB -0.325 18.708 19.000 0.054 0.000 1.202 124 A HN 0.365 nan 8.150 nan 0.000 0.523 125 N N 0.452 119.166 118.700 0.022 0.000 2.714 125 N HA -0.138 4.602 4.740 0.000 0.000 0.252 125 N C -0.466 175.054 175.510 0.017 0.000 1.014 125 N CA 1.389 54.445 53.050 0.009 0.000 0.735 125 N CB -0.810 37.673 38.487 -0.006 0.000 0.924 125 N HN 0.487 nan 8.380 nan 0.000 0.540 126 S N -1.603 114.122 115.700 0.042 0.000 2.627 126 S HA 0.804 5.274 4.470 0.000 0.000 0.283 126 S C 0.726 175.379 174.600 0.089 0.000 1.127 126 S CA -0.240 58.001 58.200 0.068 0.000 0.863 126 S CB 2.516 65.785 63.200 0.115 0.000 1.121 126 S HN 0.396 nan 8.310 nan 0.000 0.479 127 G N 0.278 109.149 108.800 0.119 0.000 2.736 127 G HA2 0.632 4.592 3.960 0.000 0.000 0.229 127 G HA3 0.632 4.592 3.960 0.000 0.000 0.229 127 G C -0.764 174.229 174.900 0.155 0.000 1.380 127 G CA -0.554 44.610 45.100 0.106 0.000 1.040 127 G HN 0.516 nan 8.290 nan 0.000 0.568 128 I N 0.449 121.075 120.570 0.093 0.000 2.499 128 I HA 0.459 4.629 4.170 0.000 0.000 0.296 128 I C -0.274 175.905 176.117 0.104 0.000 0.992 128 I CA -0.525 60.781 61.300 0.011 0.000 1.297 128 I CB 0.682 38.664 38.000 -0.030 0.000 1.410 128 I HN 0.655 nan 8.210 nan 0.000 0.507 129 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758