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 2c4y_1_B 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 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 S N 1.508 117.244 115.700 0.059 0.000 2.737 2 S HA 0.071 4.541 4.470 -0.000 0.000 0.315 2 S C 1.071 175.727 174.600 0.093 0.000 1.236 2 S CA 0.955 59.201 58.200 0.078 0.000 1.093 2 S CB -0.148 63.094 63.200 0.070 0.000 0.832 2 S HN 0.703 nan 8.310 nan 0.000 0.507 3 N N 4.446 123.218 118.700 0.121 0.000 2.205 3 N HA 0.077 4.817 4.740 -0.000 0.000 0.201 3 N C -0.176 175.501 175.510 0.279 0.000 1.128 3 N CA -0.240 52.898 53.050 0.147 0.000 0.867 3 N CB -0.019 38.533 38.487 0.109 0.000 0.996 3 N HN 0.484 nan 8.380 nan 0.000 0.503 4 F N 3.345 123.316 119.950 0.035 0.000 2.661 4 F HA 0.341 4.868 4.527 0.000 0.000 0.356 4 F C 0.141 175.982 175.800 0.068 0.000 1.244 4 F CA -1.102 56.899 58.000 0.001 0.000 1.290 4 F CB -1.139 37.666 39.000 -0.325 0.000 1.677 4 F HN 0.072 nan 8.300 nan 0.000 0.649 5 T N 1.096 115.866 114.554 0.360 0.000 2.907 5 T HA 0.500 4.850 4.350 -0.000 0.000 0.290 5 T C -0.438 174.545 174.700 0.472 0.000 1.066 5 T CA -1.043 61.185 62.100 0.213 0.000 1.012 5 T CB 1.734 70.693 68.868 0.152 0.000 1.184 5 T HN 0.495 nan 8.240 nan 0.000 0.522 6 Q N 0.688 120.659 119.800 0.285 0.000 2.417 6 Q HA 0.591 4.931 4.340 -0.000 0.000 0.241 6 Q C -0.849 175.337 176.000 0.311 0.000 1.008 6 Q CA -0.780 55.203 55.803 0.300 0.000 0.901 6 Q CB 0.361 29.157 28.738 0.098 0.000 1.259 6 Q HN 0.763 nan 8.270 nan 0.000 0.489 7 F N -2.567 117.374 119.950 -0.014 0.000 2.711 7 F HA 0.599 5.126 4.527 -0.000 0.000 0.313 7 F C -1.650 174.090 175.800 -0.099 0.000 1.141 7 F CA -1.632 56.324 58.000 -0.074 0.000 0.941 7 F CB 0.687 39.610 39.000 -0.129 0.000 1.349 7 F HN 0.282 nan 8.300 nan 0.000 0.464 8 V N 3.072 122.990 119.914 0.006 0.000 2.408 8 V HA 0.144 4.264 4.120 -0.000 0.000 0.267 8 V C 0.569 176.608 176.094 -0.092 0.000 1.047 8 V CA -0.097 62.136 62.300 -0.112 0.000 0.937 8 V CB 0.752 32.550 31.823 -0.040 0.000 0.999 8 V HN 0.880 nan 8.190 nan 0.000 0.472 9 L N 6.598 127.647 121.223 -0.289 0.000 2.130 9 L HA 0.251 4.591 4.340 -0.000 0.000 0.200 9 L C 0.774 177.566 176.870 -0.130 0.000 1.075 9 L CA 1.704 56.426 54.840 -0.197 0.000 0.768 9 L CB 0.461 42.317 42.059 -0.338 0.000 0.933 9 L HN 0.432 nan 8.230 nan 0.000 0.451 10 V N 1.363 121.149 119.914 -0.213 0.000 2.334 10 V HA 0.288 4.408 4.120 -0.000 0.000 0.281 10 V C -1.089 174.938 176.094 -0.111 0.000 1.016 10 V CA -0.810 61.402 62.300 -0.146 0.000 0.832 10 V CB 0.976 32.682 31.823 -0.196 0.000 0.999 10 V HN 0.228 nan 8.190 nan 0.000 0.439 11 D N 4.022 124.386 120.400 -0.061 0.000 2.317 11 D HA 0.276 4.916 4.640 -0.000 0.000 0.234 11 D C 0.371 176.651 176.300 -0.032 0.000 1.112 11 D CA -0.174 53.799 54.000 -0.045 0.000 0.840 11 D CB 0.902 41.686 40.800 -0.027 0.000 1.078 11 D HN 0.398 nan 8.370 nan 0.000 0.486 12 N N 2.956 121.636 118.700 -0.034 0.000 2.338 12 N HA 0.249 4.989 4.740 -0.000 0.000 0.251 12 N C -0.006 175.494 175.510 -0.018 0.000 1.199 12 N CA -0.035 53.002 53.050 -0.022 0.000 0.879 12 N CB 1.076 39.550 38.487 -0.021 0.000 1.159 12 N HN 0.678 nan 8.380 nan 0.000 0.514 13 G N 0.680 109.469 108.800 -0.019 0.000 2.487 13 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.243 13 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.243 13 G C 1.124 176.014 174.900 -0.017 0.000 0.918 13 G CA 0.475 45.566 45.100 -0.015 0.000 1.260 13 G HN 0.556 nan 8.290 nan 0.000 0.408 14 G N 1.343 110.131 108.800 -0.019 0.000 3.799 14 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.223 14 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.223 14 G C 1.086 175.973 174.900 -0.022 0.000 1.534 14 G CA 1.590 46.678 45.100 -0.020 0.000 1.480 14 G HN 1.932 nan 8.290 nan 0.000 0.698 15 T N 1.367 115.910 114.554 -0.018 0.000 2.749 15 T HA 0.515 4.865 4.350 -0.000 0.000 0.295 15 T C 1.232 175.920 174.700 -0.019 0.000 0.936 15 T CA 1.412 63.502 62.100 -0.017 0.000 1.060 15 T CB 0.626 69.487 68.868 -0.011 0.000 0.904 15 T HN 2.026 nan 8.240 nan 0.000 0.500 16 G N 4.081 112.868 108.800 -0.022 0.000 2.143 16 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.249 16 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.249 16 G C -0.178 174.695 174.900 -0.045 0.000 0.981 16 G CA -0.344 44.742 45.100 -0.024 0.000 0.665 16 G HN 0.681 nan 8.290 nan 0.000 0.528 17 D N -0.173 120.193 120.400 -0.056 0.000 2.414 17 D HA 0.423 5.063 4.640 -0.000 0.000 0.242 17 D C 0.550 176.772 176.300 -0.130 0.000 1.129 17 D CA 0.111 54.059 54.000 -0.086 0.000 0.885 17 D CB 1.618 42.375 40.800 -0.072 0.000 1.198 17 D HN 0.142 nan 8.370 nan 0.000 0.437 18 V N 2.828 122.617 119.914 -0.208 0.000 2.347 18 V HA 0.253 4.373 4.120 -0.000 0.000 0.280 18 V C 0.495 176.399 176.094 -0.317 0.000 1.021 18 V CA -0.425 61.683 62.300 -0.320 0.000 0.847 18 V CB 1.469 32.910 31.823 -0.637 0.000 0.990 18 V HN 0.486 nan 8.190 nan 0.000 0.444 19 T N 4.540 118.946 114.554 -0.247 0.000 2.867 19 T HA 0.569 4.919 4.350 -0.000 0.000 0.282 19 T C -0.505 174.034 174.700 -0.268 0.000 1.000 19 T CA -0.248 61.704 62.100 -0.246 0.000 1.042 19 T CB 1.857 70.636 68.868 -0.147 0.000 0.973 19 T HN 0.358 nan 8.240 nan 0.000 0.465 20 V N 2.297 121.983 119.914 -0.380 0.000 2.540 20 V HA 0.814 4.934 4.120 -0.000 0.000 0.302 20 V C -0.499 175.533 176.094 -0.102 0.000 1.035 20 V CA -0.497 61.632 62.300 -0.285 0.000 0.873 20 V CB 1.488 33.015 31.823 -0.493 0.000 0.992 20 V HN 1.090 nan 8.190 nan 0.000 0.428 21 A N 7.165 130.037 122.820 0.087 0.000 2.380 21 A HA 0.965 5.285 4.320 -0.000 0.000 0.315 21 A C -2.940 174.701 177.584 0.096 0.000 1.101 21 A CA -2.094 50.031 52.037 0.147 0.000 0.771 21 A CB 1.859 20.867 19.000 0.013 0.000 1.287 21 A HN 0.631 nan 8.150 nan 0.000 0.436 22 P HA -0.004 nan 4.420 nan 0.000 0.260 22 P C 0.552 177.687 177.300 -0.275 0.000 1.172 22 P CA 1.047 63.771 63.100 -0.627 0.000 0.760 22 P CB 0.672 31.653 31.700 -1.197 0.000 0.773 23 S N 1.007 116.630 115.700 -0.128 0.000 2.728 23 S HA 0.247 4.717 4.470 -0.000 0.000 0.257 23 S C 0.301 174.923 174.600 0.036 0.000 1.060 23 S CA -0.206 57.981 58.200 -0.022 0.000 1.126 23 S CB 0.043 63.263 63.200 0.034 0.000 1.099 23 S HN 0.419 nan 8.310 nan 0.000 0.617 24 N N -0.413 118.344 118.700 0.095 0.000 2.815 24 N HA 0.401 5.141 4.740 -0.000 0.000 0.253 24 N C -2.174 173.503 175.510 0.279 0.000 1.202 24 N CA -0.484 52.657 53.050 0.152 0.000 0.925 24 N CB 1.369 39.924 38.487 0.114 0.000 1.622 24 N HN 0.049 nan 8.380 nan 0.000 0.497 25 F N 1.124 121.103 119.950 0.049 0.000 2.856 25 F HA 0.533 5.060 4.527 0.000 0.000 0.333 25 F C -0.124 175.660 175.800 -0.026 0.000 1.200 25 F CA -0.525 57.473 58.000 -0.005 0.000 1.128 25 F CB -0.105 38.939 39.000 0.074 0.000 1.172 25 F HN 0.547 nan 8.300 nan 0.000 0.511 26 A N 1.207 124.072 122.820 0.074 0.000 2.492 26 A HA 0.310 4.630 4.320 -0.000 0.000 0.254 26 A C 1.011 178.545 177.584 -0.084 0.000 1.091 26 A CA 0.515 52.533 52.037 -0.032 0.000 0.768 26 A CB -0.192 18.812 19.000 0.008 0.000 1.028 26 A HN 0.497 nan 8.150 nan 0.000 0.498 27 N N 1.029 119.639 118.700 -0.150 0.000 2.776 27 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 27 N C 1.002 176.401 175.510 -0.185 0.000 1.112 27 N CA 1.857 54.821 53.050 -0.143 0.000 0.733 27 N CB -1.269 37.175 38.487 -0.072 0.000 1.097 27 N HN 2.035 nan 8.380 nan 0.000 0.558 28 G N -1.651 106.931 108.800 -0.364 0.000 2.245 28 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.264 28 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.264 28 G C 0.134 174.996 174.900 -0.063 0.000 0.985 28 G CA 0.513 45.400 45.100 -0.355 0.000 0.625 28 G HN 0.464 nan 8.290 nan 0.000 0.536 29 V N 1.904 121.812 119.914 -0.010 0.000 2.405 29 V HA 0.615 4.735 4.120 -0.000 0.000 0.264 29 V C 0.969 177.143 176.094 0.134 0.000 1.048 29 V CA -0.093 62.250 62.300 0.072 0.000 0.966 29 V CB 0.828 32.684 31.823 0.054 0.000 1.015 29 V HN 0.991 nan 8.190 nan 0.000 0.477 30 A N 4.956 127.778 122.820 0.004 0.000 2.354 30 A HA 0.628 4.948 4.320 -0.000 0.000 0.269 30 A C 0.069 177.507 177.584 -0.244 0.000 1.109 30 A CA -0.334 51.423 52.037 -0.466 0.000 0.800 30 A CB 0.531 18.797 19.000 -1.223 0.000 1.045 30 A HN 0.877 nan 8.150 nan 0.000 0.489 31 E N 2.093 122.174 120.200 -0.198 0.000 2.293 31 E HA 0.491 4.841 4.350 -0.000 0.000 0.270 31 E C -1.759 174.884 176.600 0.072 0.000 0.879 31 E CA -0.574 55.877 56.400 0.084 0.000 0.756 31 E CB 1.314 31.095 29.700 0.135 0.000 1.208 31 E HN 0.739 nan 8.360 nan 0.000 0.428 32 W N 5.431 126.870 121.300 0.231 0.000 2.883 32 W HA 0.520 5.180 4.660 -0.000 0.000 0.335 32 W C -0.348 176.221 176.519 0.083 0.000 1.083 32 W CA -0.758 56.680 57.345 0.156 0.000 1.233 32 W CB 1.690 31.250 29.460 0.166 0.000 1.412 32 W HN 0.495 nan 8.180 nan 0.000 0.490 33 I N -0.286 120.433 120.570 0.249 0.000 2.969 33 I HA 0.619 4.789 4.170 -0.000 0.000 0.307 33 I C 0.181 176.358 176.117 0.101 0.000 1.149 33 I CA -0.874 60.525 61.300 0.164 0.000 1.008 33 I CB 1.919 39.994 38.000 0.125 0.000 1.232 33 I HN 0.211 nan 8.210 nan 0.000 0.435 34 S N 1.718 117.480 115.700 0.104 0.000 2.655 34 S HA 0.290 4.760 4.470 -0.000 0.000 0.265 34 S C 0.372 175.004 174.600 0.054 0.000 1.240 34 S CA -0.547 57.689 58.200 0.060 0.000 0.986 34 S CB 1.400 64.677 63.200 0.128 0.000 0.985 34 S HN 0.721 nan 8.310 nan 0.000 0.562 35 S N 2.017 117.734 115.700 0.027 0.000 3.919 35 S HA 0.295 4.765 4.470 -0.000 0.000 0.245 35 S C -0.464 174.154 174.600 0.029 0.000 1.344 35 S CA -0.577 57.635 58.200 0.020 0.000 0.896 35 S CB -1.935 61.266 63.200 0.002 0.000 1.557 35 S HN 0.641 nan 8.310 nan 0.000 0.468 36 N N 0.349 119.071 118.700 0.037 0.000 3.204 36 N HA 0.303 5.043 4.740 -0.000 0.000 0.285 36 N C -1.009 174.511 175.510 0.017 0.000 1.536 36 N CA -0.633 52.434 53.050 0.029 0.000 0.832 36 N CB 1.479 39.992 38.487 0.045 0.000 1.645 36 N HN 0.492 nan 8.380 nan 0.000 0.586 37 S N -0.314 115.387 115.700 0.001 0.000 2.592 37 S HA 0.274 4.744 4.470 -0.000 0.000 0.271 37 S C 1.005 175.607 174.600 0.003 0.000 1.326 37 S CA -0.448 57.749 58.200 -0.005 0.000 1.024 37 S CB 1.258 64.444 63.200 -0.024 0.000 0.921 37 S HN 0.447 nan 8.310 nan 0.000 0.527 38 R N 0.890 121.396 120.500 0.010 0.000 2.237 38 R HA -0.057 4.283 4.340 -0.000 0.000 0.219 38 R C 2.231 178.539 176.300 0.013 0.000 1.080 38 R CA 1.186 57.300 56.100 0.022 0.000 0.995 38 R CB -0.515 29.805 30.300 0.033 0.000 0.875 38 R HN 0.897 nan 8.270 nan 0.000 0.462 39 S N 0.009 115.706 115.700 -0.006 0.000 2.470 39 S HA -0.065 4.405 4.470 -0.000 0.000 0.225 39 S C 1.540 176.116 174.600 -0.041 0.000 1.006 39 S CA 0.416 58.607 58.200 -0.016 0.000 0.934 39 S CB 0.248 63.427 63.200 -0.036 0.000 0.778 39 S HN 0.324 nan 8.310 nan 0.000 0.517 40 Q N 0.492 120.262 119.800 -0.050 0.000 2.171 40 Q HA 0.513 4.853 4.340 -0.000 0.000 0.218 40 Q C 0.404 176.362 176.000 -0.070 0.000 0.822 40 Q CA -0.064 55.696 55.803 -0.072 0.000 0.987 40 Q CB 0.963 29.655 28.738 -0.076 0.000 1.144 40 Q HN 0.643 nan 8.270 nan 0.000 0.494 41 A N 0.348 123.150 122.820 -0.030 0.000 2.296 41 A HA 0.370 4.690 4.320 -0.000 0.000 0.264 41 A C -1.015 176.554 177.584 -0.025 0.000 1.097 41 A CA -0.138 51.913 52.037 0.024 0.000 0.811 41 A CB 0.227 19.265 19.000 0.063 0.000 1.072 41 A HN 0.218 nan 8.150 nan 0.000 0.495 42 Y N 0.323 120.622 120.300 -0.001 0.000 2.341 42 Y HA 0.470 5.020 4.550 -0.000 0.000 0.340 42 Y C 0.536 176.452 175.900 0.026 0.000 0.997 42 Y CA 0.342 58.438 58.100 -0.006 0.000 1.149 42 Y CB 1.360 39.802 38.460 -0.031 0.000 1.171 42 Y HN 0.675 nan 8.280 nan 0.000 0.494 43 K N 2.436 122.937 120.400 0.168 0.000 2.316 43 K HA 0.835 5.155 4.320 -0.000 0.000 0.251 43 K C -1.912 174.815 176.600 0.213 0.000 0.934 43 K CA -0.716 55.682 56.287 0.185 0.000 0.802 43 K CB 1.485 34.075 32.500 0.150 0.000 1.171 43 K HN 0.460 nan 8.250 nan 0.000 0.426 44 V N 2.541 122.635 119.914 0.299 0.000 2.623 44 V HA 0.432 4.552 4.120 -0.000 0.000 0.304 44 V C -0.719 175.673 176.094 0.497 0.000 1.054 44 V CA -0.771 61.733 62.300 0.339 0.000 0.882 44 V CB 1.795 33.791 31.823 0.289 0.000 1.002 44 V HN 1.021 nan 8.190 nan 0.000 0.424 45 T N 0.451 115.233 114.554 0.380 0.000 2.906 45 T HA 0.792 5.142 4.350 -0.000 0.000 0.295 45 T C -0.888 174.011 174.700 0.331 0.000 1.061 45 T CA -0.775 61.543 62.100 0.364 0.000 1.000 45 T CB 1.858 70.864 68.868 0.229 0.000 1.103 45 T HN 0.981 nan 8.240 nan 0.000 0.486 46 C N 2.491 121.980 119.300 0.315 0.000 2.985 46 C HA 0.899 5.359 4.460 -0.000 0.000 0.332 46 C C -0.994 174.107 174.990 0.185 0.000 1.164 46 C CA 0.198 59.376 59.018 0.267 0.000 1.347 46 C CB 0.625 28.573 27.740 0.347 0.000 1.764 46 C HN 1.529 nan 8.230 nan 0.000 0.489 47 S N 3.507 119.300 115.700 0.155 0.000 2.570 47 S HA 0.887 5.357 4.470 -0.000 0.000 0.270 47 S C -1.353 173.242 174.600 -0.008 0.000 1.149 47 S CA -0.609 57.635 58.200 0.073 0.000 0.837 47 S CB 1.218 64.442 63.200 0.040 0.000 1.124 47 S HN 1.473 nan 8.310 nan 0.000 0.465 48 V N 0.544 120.381 119.914 -0.128 0.000 2.876 48 V HA 0.931 5.051 4.120 -0.000 0.000 0.312 48 V C -0.329 175.635 176.094 -0.217 0.000 1.085 48 V CA -1.001 61.090 62.300 -0.348 0.000 0.945 48 V CB 1.494 32.953 31.823 -0.607 0.000 1.017 48 V HN 1.297 nan 8.190 nan 0.000 0.428 49 R N 1.657 122.028 120.500 -0.216 0.000 2.716 49 R HA 0.615 4.955 4.340 -0.000 0.000 0.271 49 R C -1.280 174.943 176.300 -0.128 0.000 1.028 49 R CA -0.969 55.049 56.100 -0.136 0.000 0.883 49 R CB 1.919 32.166 30.300 -0.089 0.000 1.250 49 R HN 0.585 nan 8.270 nan 0.000 0.465 50 Q N 1.478 121.221 119.800 -0.096 0.000 2.472 50 Q HA 0.129 4.469 4.340 -0.000 0.000 0.227 50 Q C 0.455 176.419 176.000 -0.060 0.000 1.156 50 Q CA 0.227 55.982 55.803 -0.081 0.000 0.924 50 Q CB 1.014 29.709 28.738 -0.072 0.000 1.354 50 Q HN 0.791 nan 8.270 nan 0.000 0.525 51 S N 1.785 117.453 115.700 -0.053 0.000 2.383 51 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 51 S C 0.848 175.433 174.600 -0.026 0.000 1.030 51 S CA 0.914 59.094 58.200 -0.033 0.000 1.002 51 S CB -0.239 62.948 63.200 -0.021 0.000 0.829 51 S HN 0.700 nan 8.310 nan 0.000 0.467 52 S N -1.024 114.658 115.700 -0.028 0.000 2.757 52 S HA 0.795 5.265 4.470 -0.000 0.000 0.285 52 S C 0.802 175.383 174.600 -0.031 0.000 1.196 52 S CA -0.350 57.837 58.200 -0.021 0.000 0.856 52 S CB 0.731 63.926 63.200 -0.008 0.000 1.212 52 S HN 0.595 nan 8.310 nan 0.000 0.516 53 A N 0.144 122.951 122.820 -0.022 0.000 1.972 53 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 53 A C 2.054 179.610 177.584 -0.047 0.000 1.169 53 A CA 2.043 54.062 52.037 -0.029 0.000 0.635 53 A CB -1.046 17.948 19.000 -0.009 0.000 0.810 53 A HN 0.746 nan 8.150 nan 0.000 0.446 54 Q N -0.545 119.241 119.800 -0.023 0.000 2.402 54 Q HA 0.138 4.478 4.340 -0.000 0.000 0.206 54 Q C -0.423 175.543 176.000 -0.056 0.000 0.919 54 Q CA 0.326 56.115 55.803 -0.023 0.000 0.923 54 Q CB 0.329 29.108 28.738 0.068 0.000 1.048 54 Q HN 0.617 nan 8.270 nan 0.000 0.515 55 N N -0.297 118.377 118.700 -0.043 0.000 2.321 55 N HA 0.400 5.140 4.740 -0.000 0.000 0.290 55 N C -1.169 174.310 175.510 -0.052 0.000 1.212 55 N CA -0.542 52.486 53.050 -0.036 0.000 0.767 55 N CB 1.635 40.122 38.487 -0.001 0.000 1.494 55 N HN -0.042 nan 8.380 nan 0.000 0.479 56 R N 0.574 121.045 120.500 -0.047 0.000 2.778 56 R HA 0.465 4.805 4.340 -0.000 0.000 0.277 56 R C -0.611 175.657 176.300 -0.052 0.000 0.977 56 R CA -0.677 55.377 56.100 -0.077 0.000 0.950 56 R CB 2.199 32.443 30.300 -0.094 0.000 1.165 56 R HN 0.471 nan 8.270 nan 0.000 0.474 57 K N 2.387 122.725 120.400 -0.104 0.000 2.565 57 K HA 0.243 4.563 4.320 -0.000 0.000 0.249 57 K C -1.719 174.823 176.600 -0.096 0.000 0.958 57 K CA -0.533 55.730 56.287 -0.039 0.000 0.806 57 K CB 1.177 33.672 32.500 -0.009 0.000 1.194 57 K HN 0.453 nan 8.250 nan 0.000 0.434 58 Y N 1.483 121.791 120.300 0.013 0.000 2.313 58 Y HA 0.235 4.785 4.550 0.000 0.000 0.332 58 Y C 0.223 176.140 175.900 0.028 0.000 1.071 58 Y CA 0.024 58.136 58.100 0.021 0.000 1.169 58 Y CB 2.091 40.562 38.460 0.019 0.000 1.192 58 Y HN 0.375 nan 8.280 nan 0.000 0.487 59 T N 5.900 120.556 114.554 0.171 0.000 2.791 59 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 59 T C -0.448 174.342 174.700 0.149 0.000 0.999 59 T CA -0.491 61.685 62.100 0.127 0.000 0.952 59 T CB 0.057 68.974 68.868 0.081 0.000 0.938 59 T HN 0.361 nan 8.240 nan 0.000 0.444 60 I N 3.492 124.144 120.570 0.135 0.000 2.406 60 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 60 I C -0.025 176.166 176.117 0.123 0.000 0.999 60 I CA -0.841 60.539 61.300 0.134 0.000 1.124 60 I CB 1.721 39.781 38.000 0.100 0.000 1.289 60 I HN 0.265 nan 8.210 nan 0.000 0.441 61 K N 5.453 125.940 120.400 0.145 0.000 2.324 61 K HA 0.790 5.110 4.320 -0.000 0.000 0.253 61 K C -1.394 175.301 176.600 0.158 0.000 0.932 61 K CA -0.804 55.571 56.287 0.146 0.000 0.799 61 K CB 3.200 35.791 32.500 0.152 0.000 1.154 61 K HN 0.254 nan 8.250 nan 0.000 0.425 62 V N 1.981 121.980 119.914 0.141 0.000 2.789 62 V HA 0.332 4.452 4.120 -0.000 0.000 0.311 62 V C -0.826 175.321 176.094 0.088 0.000 1.073 62 V CA -0.874 61.501 62.300 0.125 0.000 0.921 62 V CB 2.089 33.974 31.823 0.103 0.000 1.009 62 V HN 0.746 nan 8.190 nan 0.000 0.426 63 E N 2.270 122.497 120.200 0.046 0.000 2.191 63 E HA 0.646 4.996 4.350 -0.000 0.000 0.263 63 E C -1.585 174.924 176.600 -0.152 0.000 0.881 63 E CA -0.490 55.847 56.400 -0.104 0.000 0.757 63 E CB 2.528 32.184 29.700 -0.073 0.000 1.147 63 E HN 0.448 nan 8.360 nan 0.000 0.414 64 V N 5.127 124.893 119.914 -0.246 0.000 2.448 64 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 64 V C -2.155 173.720 176.094 -0.364 0.000 1.025 64 V CA -1.889 60.223 62.300 -0.315 0.000 0.859 64 V CB 1.607 33.346 31.823 -0.140 0.000 0.988 64 V HN 0.588 nan 8.190 nan 0.000 0.431 65 P HA 0.225 nan 4.420 nan 0.000 0.278 65 P C -0.963 176.262 177.300 -0.125 0.000 1.238 65 P CA -0.670 62.268 63.100 -0.270 0.000 0.794 65 P CB 1.261 32.775 31.700 -0.310 0.000 0.955 66 K N 2.342 122.761 120.400 0.032 0.000 2.349 66 K HA 0.187 4.507 4.320 -0.000 0.000 0.288 66 K C 0.408 177.117 176.600 0.182 0.000 1.058 66 K CA -0.386 55.942 56.287 0.069 0.000 0.953 66 K CB 0.445 32.953 32.500 0.013 0.000 0.997 66 K HN 0.140 nan 8.250 nan 0.000 0.477 67 V N 3.502 123.481 119.914 0.107 0.000 2.949 67 V HA 0.051 4.171 4.120 -0.000 0.000 0.245 67 V C 0.755 176.940 176.094 0.151 0.000 1.086 67 V CA 0.688 63.064 62.300 0.126 0.000 1.097 67 V CB -0.035 31.839 31.823 0.085 0.000 0.762 67 V HN 0.895 nan 8.190 nan 0.000 0.470 68 A N 1.169 124.055 122.820 0.111 0.000 2.548 68 A HA 0.343 4.663 4.320 -0.000 0.000 0.247 68 A C 1.355 179.039 177.584 0.166 0.000 1.067 68 A CA 0.888 52.982 52.037 0.094 0.000 0.757 68 A CB -0.663 18.358 19.000 0.035 0.000 0.996 68 A HN 1.445 nan 8.150 nan 0.000 0.504 69 T N -0.762 113.884 114.554 0.153 0.000 5.334 69 T HA -0.291 4.059 4.350 -0.000 0.000 0.288 69 T C 0.236 175.097 174.700 0.268 0.000 1.733 69 T CA 1.555 63.769 62.100 0.190 0.000 2.925 69 T CB -2.418 66.565 68.868 0.191 0.000 1.649 69 T HN 1.498 nan 8.240 nan 0.000 1.007 70 Q N 0.760 120.701 119.800 0.235 0.000 2.352 70 Q HA 0.390 4.730 4.340 -0.000 0.000 0.260 70 Q C -0.799 175.172 176.000 -0.049 0.000 0.976 70 Q CA 0.317 56.158 55.803 0.064 0.000 0.881 70 Q CB 0.697 29.483 28.738 0.082 0.000 1.235 70 Q HN 0.513 nan 8.270 nan 0.000 0.419 71 T N 3.955 118.404 114.554 -0.174 0.000 2.853 71 T HA 0.248 4.598 4.350 -0.000 0.000 0.317 71 T C -0.483 174.140 174.700 -0.127 0.000 1.059 71 T CA -0.560 61.467 62.100 -0.122 0.000 0.954 71 T CB 0.798 69.586 68.868 -0.134 0.000 0.994 71 T HN 0.472 nan 8.240 nan 0.000 0.479 72 V N 3.458 123.327 119.914 -0.075 0.000 2.539 72 V HA 0.264 4.384 4.120 -0.000 0.000 0.300 72 V C 1.652 177.707 176.094 -0.066 0.000 1.019 72 V CA 1.260 63.523 62.300 -0.062 0.000 1.160 72 V CB -0.238 31.567 31.823 -0.030 0.000 0.901 72 V HN 1.226 nan 8.190 nan 0.000 0.481 73 G N 3.524 112.279 108.800 -0.074 0.000 2.179 73 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.260 73 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.260 73 G C 0.551 175.401 174.900 -0.084 0.000 0.977 73 G CA 0.066 45.127 45.100 -0.066 0.000 0.641 73 G HN 1.353 nan 8.290 nan 0.000 0.533 74 G N -1.205 107.523 108.800 -0.119 0.000 2.580 74 G HA2 0.587 4.547 3.960 -0.000 0.000 0.278 74 G HA3 0.587 4.547 3.960 -0.000 0.000 0.278 74 G C -0.076 174.728 174.900 -0.160 0.000 1.212 74 G CA 0.073 45.094 45.100 -0.132 0.000 0.939 74 G HN 0.903 nan 8.290 nan 0.000 0.513 75 V N 1.087 120.917 119.914 -0.141 0.000 2.348 75 V HA 0.254 4.374 4.120 -0.000 0.000 0.270 75 V C -0.234 175.746 176.094 -0.189 0.000 1.037 75 V CA -0.271 61.949 62.300 -0.135 0.000 0.872 75 V CB 0.651 32.428 31.823 -0.077 0.000 1.002 75 V HN 0.709 nan 8.190 nan 0.000 0.464 76 E N 5.830 125.857 120.200 -0.287 0.000 2.114 76 E HA 0.542 4.892 4.350 -0.000 0.000 0.266 76 E C -1.262 175.245 176.600 -0.155 0.000 0.896 76 E CA -0.711 55.435 56.400 -0.423 0.000 0.750 76 E CB 1.804 30.787 29.700 -1.196 0.000 1.121 76 E HN 0.304 nan 8.360 nan 0.000 0.413 77 L N 3.727 124.973 121.223 0.037 0.000 2.333 77 L HA 0.553 4.893 4.340 -0.000 0.000 0.269 77 L C -1.965 175.051 176.870 0.242 0.000 1.010 77 L CA -2.292 52.630 54.840 0.137 0.000 0.818 77 L CB 0.754 42.858 42.059 0.074 0.000 1.306 77 L HN 0.470 nan 8.230 nan 0.000 0.430 78 P HA 0.236 nan 4.420 nan 0.000 0.281 78 P C 0.921 178.370 177.300 0.249 0.000 1.249 78 P CA -0.489 62.714 63.100 0.171 0.000 0.810 78 P CB 1.700 33.467 31.700 0.111 0.000 1.008 79 V N 2.033 122.059 119.914 0.187 0.000 2.380 79 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 79 V C 2.556 178.790 176.094 0.234 0.000 1.063 79 V CA 2.688 65.112 62.300 0.208 0.000 1.055 79 V CB -1.505 30.407 31.823 0.149 0.000 0.657 79 V HN 0.781 nan 8.190 nan 0.000 0.455 80 A N -0.532 122.397 122.820 0.182 0.000 2.172 80 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 80 A C 2.233 179.879 177.584 0.103 0.000 1.154 80 A CA 1.594 53.733 52.037 0.170 0.000 0.701 80 A CB -0.422 18.643 19.000 0.109 0.000 0.789 80 A HN 0.586 nan 8.150 nan 0.000 0.465 81 A N -2.302 120.556 122.820 0.064 0.000 2.132 81 A HA 0.159 4.479 4.320 -0.000 0.000 0.213 81 A C 1.363 178.743 177.584 -0.341 0.000 1.154 81 A CA 0.434 52.382 52.037 -0.147 0.000 0.753 81 A CB -0.452 18.420 19.000 -0.213 0.000 0.826 81 A HN 0.690 nan 8.150 nan 0.000 0.469 82 W N 0.160 121.457 121.300 -0.005 0.000 3.132 82 W HA 0.382 5.042 4.660 -0.000 0.000 0.364 82 W C 0.345 176.809 176.519 -0.091 0.000 1.129 82 W CA -0.289 57.032 57.345 -0.040 0.000 1.815 82 W CB 0.548 29.986 29.460 -0.036 0.000 1.099 82 W HN -0.004 nan 8.180 nan 0.000 0.605 83 R N -0.292 120.233 120.500 0.040 0.000 2.698 83 R HA 0.559 4.899 4.340 -0.000 0.000 0.275 83 R C -0.680 175.443 176.300 -0.295 0.000 1.001 83 R CA -0.711 55.285 56.100 -0.174 0.000 0.896 83 R CB 2.140 32.275 30.300 -0.276 0.000 1.218 83 R HN -0.310 nan 8.270 nan 0.000 0.462 84 S N 1.281 116.741 115.700 -0.400 0.000 2.501 84 S HA 0.551 5.021 4.470 -0.000 0.000 0.301 84 S C -1.370 172.947 174.600 -0.473 0.000 1.096 84 S CA -0.562 57.475 58.200 -0.272 0.000 1.063 84 S CB 0.798 63.923 63.200 -0.125 0.000 1.042 84 S HN 0.353 nan 8.310 nan 0.000 0.494 85 Y N 1.624 121.935 120.300 0.018 0.000 2.350 85 Y HA 0.592 5.142 4.550 0.000 0.000 0.338 85 Y C -0.395 175.524 175.900 0.032 0.000 0.961 85 Y CA -0.994 57.123 58.100 0.029 0.000 1.100 85 Y CB 1.131 39.608 38.460 0.029 0.000 1.179 85 Y HN 0.448 nan 8.280 nan 0.000 0.454 86 L N 4.428 125.746 121.223 0.159 0.000 2.307 86 L HA 0.558 4.898 4.340 -0.000 0.000 0.284 86 L C -1.016 175.929 176.870 0.124 0.000 1.023 86 L CA -0.450 54.459 54.840 0.115 0.000 0.810 86 L CB 1.176 43.284 42.059 0.082 0.000 1.231 86 L HN 0.676 nan 8.230 nan 0.000 0.423 87 N N 5.976 124.736 118.700 0.100 0.000 2.540 87 N HA 0.401 5.141 4.740 -0.000 0.000 0.275 87 N C -1.585 173.967 175.510 0.070 0.000 1.053 87 N CA -0.266 52.837 53.050 0.088 0.000 0.876 87 N CB 1.232 39.766 38.487 0.078 0.000 1.284 87 N HN 0.687 nan 8.380 nan 0.000 0.518 88 M N 1.713 121.357 119.600 0.072 0.000 2.294 88 M HA 0.361 4.841 4.480 -0.000 0.000 0.335 88 M C -0.517 175.826 176.300 0.072 0.000 1.079 88 M CA -0.428 54.910 55.300 0.062 0.000 0.982 88 M CB 1.977 34.609 32.600 0.054 0.000 1.651 88 M HN 0.125 nan 8.290 nan 0.000 0.437 89 E N 3.108 123.346 120.200 0.064 0.000 2.218 89 E HA 0.439 4.789 4.350 -0.000 0.000 0.263 89 E C -1.725 174.920 176.600 0.076 0.000 0.879 89 E CA -0.832 55.612 56.400 0.074 0.000 0.762 89 E CB 2.987 32.722 29.700 0.057 0.000 1.166 89 E HN 0.354 nan 8.360 nan 0.000 0.415 90 L N 2.712 124.001 121.223 0.111 0.000 2.319 90 L HA 0.357 4.697 4.340 -0.000 0.000 0.281 90 L C -0.781 176.170 176.870 0.134 0.000 1.005 90 L CA -0.136 54.771 54.840 0.110 0.000 0.828 90 L CB 1.706 43.828 42.059 0.105 0.000 1.227 90 L HN 0.323 nan 8.230 nan 0.000 0.415 91 T N 6.742 121.349 114.554 0.089 0.000 2.749 91 T HA 0.624 4.974 4.350 -0.000 0.000 0.287 91 T C -0.129 174.618 174.700 0.079 0.000 0.970 91 T CA -0.000 62.145 62.100 0.075 0.000 0.980 91 T CB 0.373 69.271 68.868 0.051 0.000 0.924 91 T HN 0.398 nan 8.240 nan 0.000 0.456 92 I N 5.437 126.057 120.570 0.084 0.000 2.447 92 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 92 I C -2.507 173.639 176.117 0.048 0.000 1.023 92 I CA -2.795 58.553 61.300 0.080 0.000 1.083 92 I CB 2.374 40.444 38.000 0.115 0.000 1.245 92 I HN 0.289 nan 8.210 nan 0.000 0.434 93 P HA 0.099 nan 4.420 nan 0.000 0.268 93 P C 1.202 178.469 177.300 -0.055 0.000 1.205 93 P CA -0.198 62.935 63.100 0.054 0.000 0.771 93 P CB 0.568 32.386 31.700 0.197 0.000 0.858 94 I N -1.805 118.600 120.570 -0.275 0.000 2.800 94 I HA -0.192 3.978 4.170 -0.000 0.000 0.266 94 I C 0.658 176.513 176.117 -0.436 0.000 1.249 94 I CA 1.568 62.631 61.300 -0.394 0.000 1.458 94 I CB -0.793 36.901 38.000 -0.511 0.000 1.093 94 I HN 0.127 nan 8.210 nan 0.000 0.466 95 F N 2.310 122.268 119.950 0.014 0.000 2.710 95 F HA 0.391 4.918 4.527 -0.000 0.000 0.298 95 F C 1.879 177.688 175.800 0.015 0.000 1.137 95 F CA -0.041 57.966 58.000 0.013 0.000 1.444 95 F CB -0.616 38.391 39.000 0.010 0.000 1.111 95 F HN 0.015 nan 8.300 nan 0.000 0.580 96 A N 1.143 124.042 122.820 0.132 0.000 2.492 96 A HA 0.385 4.705 4.320 -0.000 0.000 0.254 96 A C 0.793 178.416 177.584 0.065 0.000 1.091 96 A CA 0.101 52.195 52.037 0.095 0.000 0.768 96 A CB -0.380 18.666 19.000 0.075 0.000 1.028 96 A HN 0.309 nan 8.150 nan 0.000 0.498 97 T N 0.493 115.083 114.554 0.060 0.000 2.849 97 T HA 0.243 4.593 4.350 -0.000 0.000 0.276 97 T C 1.010 175.731 174.700 0.034 0.000 0.971 97 T CA -0.443 61.684 62.100 0.044 0.000 0.949 97 T CB 0.470 69.363 68.868 0.042 0.000 1.093 97 T HN 0.487 nan 8.240 nan 0.000 0.545 98 N N 0.475 119.192 118.700 0.027 0.000 2.223 98 N HA -0.073 4.667 4.740 -0.000 0.000 0.185 98 N C 2.133 177.651 175.510 0.014 0.000 1.016 98 N CA 1.230 54.292 53.050 0.020 0.000 0.863 98 N CB -0.805 37.692 38.487 0.017 0.000 0.983 98 N HN 0.601 nan 8.380 nan 0.000 0.429 99 S N 0.962 116.671 115.700 0.015 0.000 2.356 99 S HA -0.094 4.376 4.470 -0.000 0.000 0.223 99 S C 1.269 175.876 174.600 0.012 0.000 1.032 99 S CA 0.997 59.204 58.200 0.011 0.000 1.005 99 S CB -0.237 62.971 63.200 0.013 0.000 0.867 99 S HN 0.331 nan 8.310 nan 0.000 0.449 100 D N 0.960 121.373 120.400 0.021 0.000 2.123 100 D HA -0.087 4.553 4.640 -0.000 0.000 0.196 100 D C 2.033 178.343 176.300 0.016 0.000 0.992 100 D CA 0.943 54.957 54.000 0.024 0.000 0.833 100 D CB -0.522 40.302 40.800 0.041 0.000 0.954 100 D HN 0.361 nan 8.370 nan 0.000 0.455 101 C N 0.870 120.179 119.300 0.016 0.000 2.435 101 C HA -0.043 4.417 4.460 -0.000 0.000 0.279 101 C C 2.534 177.513 174.990 -0.019 0.000 1.321 101 C CA 0.208 59.228 59.018 0.003 0.000 1.752 101 C CB -0.726 27.020 27.740 0.011 0.000 1.959 101 C HN 0.393 nan 8.230 nan 0.000 0.500 102 E N 0.459 120.651 120.200 -0.014 0.000 2.106 102 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 102 E C 2.055 178.641 176.600 -0.022 0.000 0.984 102 E CA 0.784 57.171 56.400 -0.023 0.000 0.806 102 E CB -0.202 29.489 29.700 -0.015 0.000 0.750 102 E HN 0.640 nan 8.360 nan 0.000 0.458 103 L N 0.876 122.091 121.223 -0.013 0.000 2.093 103 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 103 L C 2.150 179.011 176.870 -0.015 0.000 1.085 103 L CA 0.935 55.769 54.840 -0.011 0.000 0.755 103 L CB 0.002 42.059 42.059 -0.003 0.000 0.904 103 L HN 0.111 nan 8.230 nan 0.000 0.435 104 I N -1.221 119.340 120.570 -0.015 0.000 2.394 104 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 104 I C 2.251 178.346 176.117 -0.037 0.000 1.136 104 I CA 0.807 62.096 61.300 -0.019 0.000 1.425 104 I CB -0.165 37.827 38.000 -0.015 0.000 1.079 104 I HN 0.091 nan 8.210 nan 0.000 0.425 105 V N 0.729 120.613 119.914 -0.050 0.000 2.379 105 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 105 V C 2.366 178.430 176.094 -0.050 0.000 1.044 105 V CA 1.637 63.898 62.300 -0.066 0.000 1.036 105 V CB -0.600 31.176 31.823 -0.080 0.000 0.664 105 V HN 0.365 nan 8.190 nan 0.000 0.453 106 K N 0.412 120.790 120.400 -0.038 0.000 2.097 106 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 106 K C 2.297 178.882 176.600 -0.026 0.000 1.049 106 K CA 1.431 57.700 56.287 -0.030 0.000 0.933 106 K CB -0.386 32.100 32.500 -0.023 0.000 0.717 106 K HN 0.474 nan 8.250 nan 0.000 0.442 107 A N 1.292 124.098 122.820 -0.023 0.000 1.902 107 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 107 A C 2.109 179.681 177.584 -0.020 0.000 1.181 107 A CA 1.455 53.481 52.037 -0.018 0.000 0.623 107 A CB -0.414 18.578 19.000 -0.013 0.000 0.818 107 A HN 0.184 nan 8.150 nan 0.000 0.443 108 M N -0.979 118.605 119.600 -0.027 0.000 2.175 108 M HA -0.191 4.289 4.480 -0.000 0.000 0.264 108 M C 2.397 178.680 176.300 -0.028 0.000 1.063 108 M CA 1.472 56.755 55.300 -0.029 0.000 1.119 108 M CB -0.423 32.152 32.600 -0.042 0.000 1.377 108 M HN 0.506 nan 8.290 nan 0.000 0.415 109 Q N -0.133 119.648 119.800 -0.033 0.000 2.079 109 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 109 Q C 2.270 178.257 176.000 -0.022 0.000 0.974 109 Q CA 1.426 57.211 55.803 -0.030 0.000 0.840 109 Q CB -0.423 28.294 28.738 -0.034 0.000 0.898 109 Q HN 0.660 nan 8.270 nan 0.000 0.430 110 G N 1.380 110.168 108.800 -0.020 0.000 2.418 110 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 110 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 110 G C 1.426 176.317 174.900 -0.015 0.000 1.158 110 G CA 0.669 45.759 45.100 -0.016 0.000 0.771 110 G HN 0.248 nan 8.290 nan 0.000 0.545 111 L N 0.180 121.394 121.223 -0.014 0.000 2.042 111 L HA 0.043 4.383 4.340 -0.000 0.000 0.210 111 L C 2.261 179.125 176.870 -0.010 0.000 1.076 111 L CA 1.590 56.423 54.840 -0.012 0.000 0.749 111 L CB -0.168 41.885 42.059 -0.010 0.000 0.893 111 L HN 0.211 nan 8.230 nan 0.000 0.432 112 L N -0.865 120.352 121.223 -0.011 0.000 2.607 112 L HA 0.114 4.454 4.340 -0.000 0.000 0.228 112 L C 0.944 177.809 176.870 -0.008 0.000 1.123 112 L CA -0.233 54.603 54.840 -0.008 0.000 0.890 112 L CB -0.415 41.640 42.059 -0.006 0.000 1.103 112 L HN 0.109 nan 8.230 nan 0.000 0.468 113 K N 1.333 121.727 120.400 -0.011 0.000 2.436 113 K HA -0.050 4.270 4.320 -0.000 0.000 0.275 113 K C -0.246 176.349 176.600 -0.008 0.000 0.999 113 K CA -0.250 56.031 56.287 -0.010 0.000 0.980 113 K CB 0.528 33.021 32.500 -0.012 0.000 0.919 113 K HN -0.121 nan 8.250 nan 0.000 0.484 114 D N 1.840 122.236 120.400 -0.007 0.000 2.487 114 D HA 0.088 4.728 4.640 -0.000 0.000 0.243 114 D C 0.955 177.252 176.300 -0.006 0.000 1.154 114 D CA 2.108 56.106 54.000 -0.004 0.000 0.876 114 D CB 0.407 41.205 40.800 -0.003 0.000 1.161 114 D HN 0.721 nan 8.370 nan 0.000 0.478 115 G N 2.675 111.472 108.800 -0.005 0.000 2.213 115 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 115 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 115 G C 0.484 175.376 174.900 -0.013 0.000 0.991 115 G CA -0.293 44.803 45.100 -0.007 0.000 0.629 115 G HN 0.554 nan 8.290 nan 0.000 0.517 116 N N 1.285 119.976 118.700 -0.014 0.000 2.445 116 N HA 0.444 5.184 4.740 -0.000 0.000 0.264 116 N C -1.022 174.473 175.510 -0.026 0.000 1.227 116 N CA -1.330 51.708 53.050 -0.020 0.000 0.963 116 N CB 0.950 39.427 38.487 -0.017 0.000 1.188 116 N HN -0.008 nan 8.380 nan 0.000 0.491 117 P HA -0.175 nan 4.420 nan 0.000 0.212 117 P C 1.441 178.719 177.300 -0.037 0.000 1.174 117 P CA 1.229 64.298 63.100 -0.052 0.000 0.934 117 P CB 0.188 31.853 31.700 -0.059 0.000 0.791 118 I N -0.284 120.271 120.570 -0.025 0.000 2.091 118 I HA -0.183 3.987 4.170 -0.000 0.000 0.239 118 I C -0.424 175.691 176.117 -0.003 0.000 1.061 118 I CA 2.508 63.800 61.300 -0.012 0.000 1.317 118 I CB -3.190 34.806 38.000 -0.007 0.000 1.031 118 I HN 0.129 nan 8.210 nan 0.000 0.401 119 P HA -0.071 nan 4.420 nan 0.000 0.218 119 P C 1.808 179.112 177.300 0.006 0.000 1.149 119 P CA 1.367 64.469 63.100 0.003 0.000 0.817 119 P CB 0.001 31.701 31.700 0.001 0.000 0.785 120 S N 0.294 115.994 115.700 0.001 0.000 2.383 120 S HA -0.041 4.429 4.470 -0.000 0.000 0.227 120 S C 2.239 176.851 174.600 0.021 0.000 1.026 120 S CA 1.276 59.481 58.200 0.007 0.000 0.981 120 S CB -0.849 62.348 63.200 -0.005 0.000 0.818 120 S HN 0.206 nan 8.310 nan 0.000 0.472 121 A N 1.516 124.345 122.820 0.015 0.000 1.873 121 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 121 A C 2.057 179.665 177.584 0.040 0.000 1.186 121 A CA 1.004 53.064 52.037 0.038 0.000 0.616 121 A CB -0.668 18.345 19.000 0.022 0.000 0.823 121 A HN 0.458 nan 8.150 nan 0.000 0.442 122 I N -0.073 120.513 120.570 0.026 0.000 2.179 122 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 122 I C 2.858 178.988 176.117 0.023 0.000 1.088 122 I CA 1.184 62.498 61.300 0.024 0.000 1.357 122 I CB -0.297 37.714 38.000 0.019 0.000 1.051 122 I HN 0.344 nan 8.210 nan 0.000 0.409 123 A N 0.344 123.178 122.820 0.022 0.000 2.121 123 A HA 0.078 4.398 4.320 -0.000 0.000 0.218 123 A C 2.078 179.676 177.584 0.023 0.000 1.154 123 A CA 1.517 53.566 52.037 0.020 0.000 0.679 123 A CB -0.473 18.538 19.000 0.019 0.000 0.795 123 A HN 0.443 nan 8.150 nan 0.000 0.458 124 A N -1.218 121.622 122.820 0.032 0.000 2.500 124 A HA 0.353 4.673 4.320 -0.000 0.000 0.267 124 A C 0.671 178.274 177.584 0.032 0.000 1.290 124 A CA 0.094 52.153 52.037 0.037 0.000 0.928 124 A CB -0.298 18.738 19.000 0.060 0.000 1.066 124 A HN 0.372 nan 8.150 nan 0.000 0.516 125 N N 0.005 118.720 118.700 0.025 0.000 2.725 125 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 125 N C -0.205 175.323 175.510 0.030 0.000 1.103 125 N CA 1.269 54.329 53.050 0.018 0.000 0.707 125 N CB -1.154 37.334 38.487 0.003 0.000 1.043 125 N HN 0.494 nan 8.380 nan 0.000 0.553 126 S N -1.638 114.096 115.700 0.056 0.000 2.759 126 S HA 0.864 5.334 4.470 -0.000 0.000 0.310 126 S C 0.913 175.571 174.600 0.096 0.000 1.123 126 S CA -0.142 58.113 58.200 0.091 0.000 0.959 126 S CB 2.325 65.629 63.200 0.174 0.000 1.172 126 S HN 0.391 nan 8.310 nan 0.000 0.539 127 G N -0.103 108.779 108.800 0.137 0.000 3.119 127 G HA2 0.628 4.588 3.960 -0.000 0.000 0.206 127 G HA3 0.628 4.588 3.960 -0.000 0.000 0.206 127 G C -1.009 173.973 174.900 0.136 0.000 1.313 127 G CA -0.576 44.588 45.100 0.107 0.000 1.010 127 G HN 0.495 nan 8.290 nan 0.000 0.578 128 I N 0.744 121.361 120.570 0.078 0.000 2.440 128 I HA 0.489 4.659 4.170 -0.000 0.000 0.294 128 I C -0.289 175.872 176.117 0.073 0.000 0.995 128 I CA -0.615 60.679 61.300 -0.010 0.000 1.306 128 I CB 0.502 38.481 38.000 -0.035 0.000 1.407 128 I HN 0.665 nan 8.210 nan 0.000 0.501 129 Y N 0.000 120.300 120.300 0.001 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 0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758