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 1aq4_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVACSVRQ 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 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 S N 0.072 115.800 115.700 0.047 0.000 2.269 2 S HA 0.194 4.664 4.470 -0.000 0.000 0.310 2 S C -0.446 174.205 174.600 0.086 0.000 0.761 2 S CA 0.250 58.484 58.200 0.056 0.000 0.849 2 S CB -0.834 62.389 63.200 0.037 0.000 1.204 2 S HN 1.223 nan 8.310 nan 0.000 0.443 3 N N 2.905 121.678 118.700 0.121 0.000 2.280 3 N HA 0.053 4.793 4.740 -0.000 0.000 0.192 3 N C 0.119 175.821 175.510 0.321 0.000 1.109 3 N CA -0.283 52.867 53.050 0.168 0.000 0.855 3 N CB 0.165 38.734 38.487 0.136 0.000 0.974 3 N HN 0.462 nan 8.380 nan 0.000 0.482 4 F N 4.243 124.223 119.950 0.050 0.000 2.679 4 F HA 0.173 4.700 4.527 -0.000 0.000 0.351 4 F C 0.387 176.228 175.800 0.067 0.000 1.279 4 F CA -0.649 57.354 58.000 0.006 0.000 1.227 4 F CB -1.094 37.726 39.000 -0.300 0.000 1.623 4 F HN -0.012 nan 8.300 nan 0.000 0.666 5 T N 0.901 115.702 114.554 0.412 0.000 2.865 5 T HA 0.331 4.681 4.350 -0.000 0.000 0.294 5 T C -0.519 174.499 174.700 0.530 0.000 1.119 5 T CA -1.038 61.216 62.100 0.257 0.000 1.007 5 T CB 1.764 70.739 68.868 0.178 0.000 1.225 5 T HN 0.418 nan 8.240 nan 0.000 0.515 6 Q N 0.557 120.546 119.800 0.314 0.000 2.364 6 Q HA 0.492 4.832 4.340 -0.000 0.000 0.267 6 Q C -1.229 174.976 176.000 0.341 0.000 0.999 6 Q CA -0.461 55.527 55.803 0.308 0.000 0.886 6 Q CB 0.176 28.986 28.738 0.121 0.000 1.243 6 Q HN 0.655 nan 8.270 nan 0.000 0.415 7 F N -0.205 119.752 119.950 0.012 0.000 2.685 7 F HA 0.557 5.084 4.527 -0.000 0.000 0.315 7 F C -1.722 174.027 175.800 -0.085 0.000 1.126 7 F CA -1.359 56.607 58.000 -0.056 0.000 0.950 7 F CB 0.680 39.614 39.000 -0.111 0.000 1.360 7 F HN 0.138 nan 8.300 nan 0.000 0.469 8 V N 3.363 123.301 119.914 0.039 0.000 2.389 8 V HA 0.132 4.252 4.120 -0.000 0.000 0.264 8 V C 0.627 176.662 176.094 -0.099 0.000 1.049 8 V CA -0.120 62.124 62.300 -0.094 0.000 0.932 8 V CB 0.656 32.461 31.823 -0.030 0.000 1.011 8 V HN 0.895 nan 8.190 nan 0.000 0.475 9 L N 6.581 127.621 121.223 -0.306 0.000 2.102 9 L HA 0.213 4.553 4.340 -0.000 0.000 0.202 9 L C 0.781 177.571 176.870 -0.135 0.000 1.076 9 L CA 1.754 56.454 54.840 -0.232 0.000 0.761 9 L CB 0.437 42.270 42.059 -0.377 0.000 0.921 9 L HN 0.433 nan 8.230 nan 0.000 0.444 10 V N 1.236 121.024 119.914 -0.209 0.000 2.357 10 V HA 0.291 4.411 4.120 -0.000 0.000 0.284 10 V C -0.913 175.117 176.094 -0.107 0.000 1.018 10 V CA -0.903 61.314 62.300 -0.139 0.000 0.841 10 V CB 1.126 32.837 31.823 -0.187 0.000 0.991 10 V HN 0.117 nan 8.190 nan 0.000 0.437 11 D N 4.230 124.597 120.400 -0.056 0.000 2.396 11 D HA 0.192 4.832 4.640 -0.000 0.000 0.225 11 D C 0.165 176.446 176.300 -0.031 0.000 1.121 11 D CA -0.164 53.812 54.000 -0.040 0.000 0.853 11 D CB 0.806 41.593 40.800 -0.021 0.000 1.043 11 D HN 0.422 nan 8.370 nan 0.000 0.500 12 N N 2.415 121.094 118.700 -0.035 0.000 2.453 12 N HA 0.214 4.954 4.740 -0.000 0.000 0.270 12 N C 0.409 175.909 175.510 -0.017 0.000 1.195 12 N CA -0.074 52.963 53.050 -0.022 0.000 0.902 12 N CB 0.734 39.208 38.487 -0.023 0.000 1.186 12 N HN 0.667 nan 8.380 nan 0.000 0.510 13 G N 0.398 109.188 108.800 -0.016 0.000 2.392 13 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.290 13 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.290 13 G C 1.146 176.038 174.900 -0.014 0.000 1.032 13 G CA 0.573 45.666 45.100 -0.012 0.000 1.269 13 G HN 0.615 nan 8.290 nan 0.000 0.511 14 G N -0.424 108.366 108.800 -0.017 0.000 2.693 14 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.240 14 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.240 14 G C 0.878 175.766 174.900 -0.019 0.000 1.102 14 G CA 1.477 46.566 45.100 -0.017 0.000 0.694 14 G HN 1.879 nan 8.290 nan 0.000 0.531 15 T N 0.958 115.501 114.554 -0.017 0.000 2.753 15 T HA 0.561 4.911 4.350 -0.000 0.000 0.297 15 T C 0.929 175.617 174.700 -0.019 0.000 0.981 15 T CA 1.217 63.307 62.100 -0.016 0.000 0.956 15 T CB 0.506 69.368 68.868 -0.010 0.000 0.936 15 T HN 2.012 nan 8.240 nan 0.000 0.463 16 G N 4.209 112.994 108.800 -0.024 0.000 2.212 16 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.255 16 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.255 16 G C -0.293 174.579 174.900 -0.047 0.000 1.062 16 G CA -0.529 44.554 45.100 -0.028 0.000 0.815 16 G HN 0.658 nan 8.290 nan 0.000 0.497 17 D N -0.893 119.471 120.400 -0.060 0.000 2.329 17 D HA 0.514 5.154 4.640 -0.000 0.000 0.246 17 D C 0.549 176.766 176.300 -0.138 0.000 1.111 17 D CA -0.194 53.753 54.000 -0.089 0.000 0.941 17 D CB 1.746 42.501 40.800 -0.075 0.000 1.169 17 D HN 0.117 nan 8.370 nan 0.000 0.441 18 V N 1.491 121.273 119.914 -0.220 0.000 2.347 18 V HA 0.271 4.391 4.120 -0.000 0.000 0.280 18 V C 0.448 176.352 176.094 -0.316 0.000 1.021 18 V CA -0.398 61.702 62.300 -0.334 0.000 0.847 18 V CB 1.514 32.936 31.823 -0.669 0.000 0.990 18 V HN 0.451 nan 8.190 nan 0.000 0.444 19 T N 4.408 118.815 114.554 -0.244 0.000 2.902 19 T HA 0.608 4.958 4.350 -0.000 0.000 0.283 19 T C -0.659 173.888 174.700 -0.253 0.000 1.009 19 T CA -0.227 61.735 62.100 -0.231 0.000 1.051 19 T CB 1.794 70.584 68.868 -0.130 0.000 0.999 19 T HN 0.371 nan 8.240 nan 0.000 0.474 20 V N 2.370 122.078 119.914 -0.343 0.000 2.588 20 V HA 0.813 4.933 4.120 -0.000 0.000 0.304 20 V C -0.565 175.499 176.094 -0.049 0.000 1.042 20 V CA -0.524 61.623 62.300 -0.254 0.000 0.877 20 V CB 1.562 33.090 31.823 -0.492 0.000 0.996 20 V HN 1.074 nan 8.190 nan 0.000 0.425 21 A N 7.231 130.127 122.820 0.126 0.000 2.380 21 A HA 0.975 5.295 4.320 -0.000 0.000 0.315 21 A C -2.910 174.760 177.584 0.144 0.000 1.101 21 A CA -2.089 50.062 52.037 0.190 0.000 0.771 21 A CB 1.737 20.761 19.000 0.039 0.000 1.287 21 A HN 0.637 nan 8.150 nan 0.000 0.436 22 P HA -0.009 nan 4.420 nan 0.000 0.261 22 P C 0.583 177.715 177.300 -0.279 0.000 1.173 22 P CA 1.066 63.755 63.100 -0.686 0.000 0.760 22 P CB 0.723 31.619 31.700 -1.340 0.000 0.783 23 S N 0.745 116.388 115.700 -0.096 0.000 2.648 23 S HA 0.231 4.701 4.470 -0.000 0.000 0.270 23 S C 0.319 174.961 174.600 0.070 0.000 1.080 23 S CA -0.150 58.055 58.200 0.008 0.000 1.159 23 S CB 0.074 63.314 63.200 0.067 0.000 1.091 23 S HN 0.434 nan 8.310 nan 0.000 0.605 24 N N -0.551 118.243 118.700 0.157 0.000 2.745 24 N HA 0.488 5.228 4.740 -0.000 0.000 0.256 24 N C -1.947 173.761 175.510 0.329 0.000 1.268 24 N CA -0.619 52.544 53.050 0.187 0.000 0.887 24 N CB 1.438 40.004 38.487 0.131 0.000 1.575 24 N HN 0.058 nan 8.380 nan 0.000 0.496 25 F N 0.949 120.933 119.950 0.057 0.000 2.936 25 F HA 0.544 5.071 4.527 0.000 0.000 0.334 25 F C 0.099 175.890 175.800 -0.015 0.000 1.170 25 F CA -0.253 57.750 58.000 0.006 0.000 1.104 25 F CB 0.110 39.149 39.000 0.065 0.000 1.216 25 F HN 0.573 nan 8.300 nan 0.000 0.518 26 A N 1.228 124.061 122.820 0.021 0.000 2.548 26 A HA 0.209 4.529 4.320 -0.000 0.000 0.247 26 A C 1.029 178.517 177.584 -0.160 0.000 1.067 26 A CA 0.775 52.779 52.037 -0.056 0.000 0.757 26 A CB -0.315 18.680 19.000 -0.008 0.000 0.996 26 A HN 0.532 nan 8.150 nan 0.000 0.504 27 N N 0.912 119.490 118.700 -0.202 0.000 2.776 27 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 27 N C 0.909 176.221 175.510 -0.330 0.000 1.112 27 N CA 1.820 54.740 53.050 -0.217 0.000 0.733 27 N CB -1.306 37.101 38.487 -0.133 0.000 1.097 27 N HN 2.096 nan 8.380 nan 0.000 0.558 28 G N -1.484 106.948 108.800 -0.614 0.000 2.175 28 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.265 28 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.265 28 G C 0.073 174.642 174.900 -0.552 0.000 0.979 28 G CA 0.547 45.192 45.100 -0.759 0.000 0.663 28 G HN 0.451 nan 8.290 nan 0.000 0.533 29 V N 1.302 120.974 119.914 -0.404 0.000 2.318 29 V HA 0.687 4.807 4.120 -0.000 0.000 0.271 29 V C 0.868 176.903 176.094 -0.097 0.000 1.030 29 V CA -0.368 61.830 62.300 -0.169 0.000 0.844 29 V CB 1.014 32.792 31.823 -0.074 0.000 1.015 29 V HN 0.947 nan 8.190 nan 0.000 0.460 30 A N 4.779 127.552 122.820 -0.078 0.000 2.450 30 A HA 0.546 4.866 4.320 -0.000 0.000 0.255 30 A C 0.120 177.649 177.584 -0.092 0.000 1.096 30 A CA -0.118 51.740 52.037 -0.298 0.000 0.778 30 A CB 0.329 18.773 19.000 -0.928 0.000 1.031 30 A HN 0.868 nan 8.150 nan 0.000 0.494 31 E N 2.404 122.625 120.200 0.034 0.000 2.312 31 E HA 0.540 4.890 4.350 -0.000 0.000 0.267 31 E C -1.679 175.096 176.600 0.291 0.000 0.894 31 E CA -0.642 55.910 56.400 0.252 0.000 0.773 31 E CB 1.312 31.139 29.700 0.211 0.000 1.241 31 E HN 0.741 nan 8.360 nan 0.000 0.432 32 W N 4.954 126.424 121.300 0.284 0.000 2.957 32 W HA 0.458 5.118 4.660 -0.000 0.000 0.336 32 W C -0.553 176.030 176.519 0.107 0.000 1.087 32 W CA -0.699 56.769 57.345 0.205 0.000 1.235 32 W CB 1.652 31.248 29.460 0.227 0.000 1.399 32 W HN 0.504 nan 8.180 nan 0.000 0.480 33 I N -0.089 120.641 120.570 0.266 0.000 2.934 33 I HA 0.655 4.825 4.170 -0.000 0.000 0.306 33 I C 0.309 176.488 176.117 0.103 0.000 1.110 33 I CA -0.814 60.589 61.300 0.170 0.000 1.019 33 I CB 1.884 39.963 38.000 0.133 0.000 1.227 33 I HN 0.200 nan 8.210 nan 0.000 0.434 34 S N 1.793 117.549 115.700 0.095 0.000 2.655 34 S HA 0.271 4.741 4.470 -0.000 0.000 0.265 34 S C 0.410 175.038 174.600 0.047 0.000 1.240 34 S CA -0.557 57.672 58.200 0.049 0.000 0.986 34 S CB 1.261 64.508 63.200 0.078 0.000 0.985 34 S HN 0.715 nan 8.310 nan 0.000 0.562 35 S N 1.912 117.625 115.700 0.023 0.000 3.919 35 S HA 0.318 4.788 4.470 -0.000 0.000 0.245 35 S C -0.464 174.152 174.600 0.025 0.000 1.344 35 S CA -0.587 57.624 58.200 0.018 0.000 0.896 35 S CB -1.971 61.230 63.200 0.001 0.000 1.557 35 S HN 0.634 nan 8.310 nan 0.000 0.468 36 N N 0.175 118.895 118.700 0.033 0.000 3.243 36 N HA 0.277 5.017 4.740 -0.000 0.000 0.280 36 N C -0.984 174.537 175.510 0.018 0.000 1.545 36 N CA -0.663 52.403 53.050 0.026 0.000 0.854 36 N CB 1.459 39.971 38.487 0.042 0.000 1.612 36 N HN 0.478 nan 8.380 nan 0.000 0.577 37 S N -0.211 115.491 115.700 0.004 0.000 2.600 37 S HA 0.262 4.732 4.470 -0.000 0.000 0.265 37 S C 1.011 175.616 174.600 0.008 0.000 1.325 37 S CA -0.396 57.803 58.200 -0.001 0.000 1.002 37 S CB 1.180 64.368 63.200 -0.020 0.000 0.921 37 S HN 0.462 nan 8.310 nan 0.000 0.554 38 R N 0.586 121.094 120.500 0.013 0.000 2.280 38 R HA -0.024 4.316 4.340 -0.000 0.000 0.207 38 R C 2.205 178.515 176.300 0.017 0.000 1.043 38 R CA 1.048 57.163 56.100 0.026 0.000 1.006 38 R CB -0.428 29.893 30.300 0.036 0.000 0.885 38 R HN 0.880 nan 8.270 nan 0.000 0.467 39 S N 0.000 115.699 115.700 -0.003 0.000 2.470 39 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 39 S C 1.562 176.140 174.600 -0.037 0.000 1.006 39 S CA 0.359 58.551 58.200 -0.014 0.000 0.934 39 S CB 0.247 63.425 63.200 -0.036 0.000 0.778 39 S HN 0.306 nan 8.310 nan 0.000 0.517 40 Q N 0.502 120.277 119.800 -0.042 0.000 2.217 40 Q HA 0.494 4.834 4.340 -0.000 0.000 0.217 40 Q C 0.407 176.384 176.000 -0.037 0.000 0.844 40 Q CA -0.038 55.731 55.803 -0.056 0.000 0.957 40 Q CB 0.852 29.552 28.738 -0.065 0.000 1.127 40 Q HN 0.638 nan 8.270 nan 0.000 0.503 41 A N 0.458 123.276 122.820 -0.003 0.000 2.366 41 A HA 0.300 4.620 4.320 -0.000 0.000 0.249 41 A C -1.012 176.589 177.584 0.028 0.000 1.084 41 A CA -0.082 51.988 52.037 0.055 0.000 0.794 41 A CB 0.163 19.206 19.000 0.072 0.000 1.034 41 A HN 0.204 nan 8.150 nan 0.000 0.491 42 Y N 0.519 120.816 120.300 -0.004 0.000 2.327 42 Y HA 0.473 5.023 4.550 -0.000 0.000 0.336 42 Y C 0.563 176.474 175.900 0.017 0.000 1.035 42 Y CA 0.495 58.588 58.100 -0.011 0.000 1.165 42 Y CB 1.382 39.818 38.460 -0.040 0.000 1.181 42 Y HN 0.698 nan 8.280 nan 0.000 0.494 43 K N 2.474 122.974 120.400 0.167 0.000 2.422 43 K HA 0.815 5.135 4.320 -0.000 0.000 0.251 43 K C -2.092 174.627 176.600 0.199 0.000 0.933 43 K CA -0.678 55.716 56.287 0.178 0.000 0.798 43 K CB 1.526 34.113 32.500 0.145 0.000 1.238 43 K HN 0.458 nan 8.250 nan 0.000 0.428 44 V N 1.994 122.075 119.914 0.279 0.000 2.638 44 V HA 0.793 4.913 4.120 -0.000 0.000 0.306 44 V C -1.012 175.358 176.094 0.459 0.000 1.052 44 V CA -0.851 61.639 62.300 0.316 0.000 0.885 44 V CB 1.494 33.477 31.823 0.266 0.000 0.999 44 V HN 0.939 nan 8.190 nan 0.000 0.424 45 A N 2.798 125.836 122.820 0.363 0.000 2.414 45 A HA 0.908 5.228 4.320 -0.000 0.000 0.306 45 A C -0.997 176.772 177.584 0.308 0.000 1.054 45 A CA -0.527 51.716 52.037 0.343 0.000 0.724 45 A CB 1.943 21.074 19.000 0.220 0.000 1.267 45 A HN 1.209 nan 8.150 nan 0.000 0.418 46 C N 1.634 121.113 119.300 0.299 0.000 2.985 46 C HA 0.934 5.394 4.460 -0.000 0.000 0.314 46 C C -0.613 174.471 174.990 0.157 0.000 1.215 46 C CA 0.428 59.598 59.018 0.253 0.000 1.414 46 C CB 0.984 28.935 27.740 0.352 0.000 1.842 46 C HN 1.853 nan 8.230 nan 0.000 0.477 47 S N 3.333 119.111 115.700 0.130 0.000 2.547 47 S HA 0.817 5.287 4.470 -0.000 0.000 0.270 47 S C -1.372 173.201 174.600 -0.044 0.000 1.150 47 S CA -0.630 57.587 58.200 0.028 0.000 0.850 47 S CB 0.951 64.136 63.200 -0.025 0.000 1.118 47 S HN 1.318 nan 8.310 nan 0.000 0.461 48 V N 0.828 120.638 119.914 -0.174 0.000 2.864 48 V HA 0.947 5.067 4.120 -0.000 0.000 0.314 48 V C -0.181 175.762 176.094 -0.253 0.000 1.073 48 V CA -0.989 61.066 62.300 -0.408 0.000 0.956 48 V CB 1.471 32.939 31.823 -0.593 0.000 1.023 48 V HN 1.284 nan 8.190 nan 0.000 0.435 49 R N 1.693 122.045 120.500 -0.247 0.000 2.664 49 R HA 0.525 4.865 4.340 -0.000 0.000 0.266 49 R C -1.351 174.862 176.300 -0.145 0.000 1.046 49 R CA -0.891 55.115 56.100 -0.158 0.000 0.885 49 R CB 1.837 32.070 30.300 -0.111 0.000 1.254 49 R HN 0.623 nan 8.270 nan 0.000 0.465 50 Q N 1.720 121.454 119.800 -0.111 0.000 2.369 50 Q HA 0.124 4.464 4.340 -0.000 0.000 0.247 50 Q C 0.433 176.391 176.000 -0.071 0.000 1.083 50 Q CA 0.302 56.050 55.803 -0.093 0.000 0.905 50 Q CB 1.124 29.813 28.738 -0.081 0.000 1.305 50 Q HN 0.789 nan 8.270 nan 0.000 0.465 51 S N 1.900 117.563 115.700 -0.063 0.000 2.382 51 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 51 S C 0.849 175.429 174.600 -0.033 0.000 1.027 51 S CA 0.751 58.926 58.200 -0.042 0.000 0.991 51 S CB -0.189 62.994 63.200 -0.029 0.000 0.823 51 S HN 0.687 nan 8.310 nan 0.000 0.469 52 S N -0.883 114.796 115.700 -0.034 0.000 2.752 52 S HA 0.785 5.255 4.470 -0.000 0.000 0.284 52 S C 0.795 175.375 174.600 -0.034 0.000 1.189 52 S CA -0.336 57.849 58.200 -0.026 0.000 0.835 52 S CB 0.761 63.954 63.200 -0.013 0.000 1.192 52 S HN 0.556 nan 8.310 nan 0.000 0.506 53 A N 0.039 122.844 122.820 -0.025 0.000 2.019 53 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 53 A C 1.995 179.549 177.584 -0.049 0.000 1.164 53 A CA 2.028 54.047 52.037 -0.031 0.000 0.644 53 A CB -0.945 18.048 19.000 -0.012 0.000 0.805 53 A HN 0.739 nan 8.150 nan 0.000 0.449 54 Q N -0.792 118.990 119.800 -0.031 0.000 2.352 54 Q HA 0.180 4.520 4.340 -0.000 0.000 0.212 54 Q C -0.616 175.340 176.000 -0.073 0.000 0.888 54 Q CA 0.134 55.910 55.803 -0.044 0.000 0.934 54 Q CB 0.450 29.221 28.738 0.054 0.000 1.093 54 Q HN 0.591 nan 8.270 nan 0.000 0.523 55 N N -0.219 118.449 118.700 -0.054 0.000 2.262 55 N HA 0.407 5.147 4.740 -0.000 0.000 0.295 55 N C -1.187 174.287 175.510 -0.060 0.000 1.161 55 N CA -0.529 52.494 53.050 -0.044 0.000 0.767 55 N CB 1.667 40.148 38.487 -0.009 0.000 1.499 55 N HN -0.043 nan 8.380 nan 0.000 0.476 56 R N 0.719 121.186 120.500 -0.056 0.000 2.778 56 R HA 0.488 4.828 4.340 -0.000 0.000 0.277 56 R C -0.593 175.666 176.300 -0.068 0.000 0.977 56 R CA -0.640 55.406 56.100 -0.091 0.000 0.950 56 R CB 1.999 32.236 30.300 -0.106 0.000 1.165 56 R HN 0.361 nan 8.270 nan 0.000 0.474 57 K N 2.370 122.693 120.400 -0.128 0.000 2.507 57 K HA 0.286 4.606 4.320 -0.000 0.000 0.251 57 K C -1.654 174.870 176.600 -0.127 0.000 0.943 57 K CA -0.597 55.657 56.287 -0.055 0.000 0.794 57 K CB 1.595 34.077 32.500 -0.030 0.000 1.188 57 K HN 0.454 nan 8.250 nan 0.000 0.428 58 Y N 0.746 121.050 120.300 0.006 0.000 2.330 58 Y HA 0.251 4.801 4.550 -0.000 0.000 0.336 58 Y C 0.428 176.341 175.900 0.021 0.000 1.036 58 Y CA -0.173 57.936 58.100 0.014 0.000 1.125 58 Y CB 2.095 40.565 38.460 0.017 0.000 1.194 58 Y HN 0.311 nan 8.280 nan 0.000 0.469 59 T N 5.723 120.373 114.554 0.161 0.000 2.791 59 T HA 0.575 4.925 4.350 -0.000 0.000 0.288 59 T C -0.500 174.284 174.700 0.140 0.000 0.999 59 T CA -0.467 61.703 62.100 0.117 0.000 0.952 59 T CB 0.046 68.954 68.868 0.067 0.000 0.938 59 T HN 0.359 nan 8.240 nan 0.000 0.444 60 I N 3.695 124.344 120.570 0.131 0.000 2.406 60 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 60 I C -0.029 176.161 176.117 0.121 0.000 0.999 60 I CA -0.798 60.582 61.300 0.133 0.000 1.124 60 I CB 1.589 39.652 38.000 0.105 0.000 1.289 60 I HN 0.253 nan 8.210 nan 0.000 0.441 61 K N 5.795 126.279 120.400 0.141 0.000 2.345 61 K HA 0.773 5.093 4.320 -0.000 0.000 0.255 61 K C -1.348 175.345 176.600 0.155 0.000 0.934 61 K CA -0.791 55.581 56.287 0.141 0.000 0.801 61 K CB 3.162 35.747 32.500 0.141 0.000 1.137 61 K HN 0.258 nan 8.250 nan 0.000 0.424 62 V N 1.984 121.982 119.914 0.141 0.000 2.735 62 V HA 0.366 4.486 4.120 -0.000 0.000 0.310 62 V C -0.689 175.462 176.094 0.095 0.000 1.061 62 V CA -0.899 61.475 62.300 0.125 0.000 0.913 62 V CB 2.161 34.046 31.823 0.103 0.000 1.005 62 V HN 0.741 nan 8.190 nan 0.000 0.428 63 E N 2.035 122.263 120.200 0.047 0.000 2.234 63 E HA 0.681 5.031 4.350 -0.000 0.000 0.266 63 E C -1.692 174.811 176.600 -0.161 0.000 0.877 63 E CA -0.567 55.776 56.400 -0.095 0.000 0.758 63 E CB 2.723 32.387 29.700 -0.060 0.000 1.170 63 E HN 0.428 nan 8.360 nan 0.000 0.415 64 V N 4.332 124.083 119.914 -0.271 0.000 2.531 64 V HA 0.393 4.513 4.120 -0.000 0.000 0.301 64 V C -2.216 173.639 176.094 -0.398 0.000 1.034 64 V CA -1.901 60.169 62.300 -0.383 0.000 0.865 64 V CB 1.766 33.462 31.823 -0.212 0.000 0.995 64 V HN 0.589 nan 8.190 nan 0.000 0.424 65 P HA 0.197 nan 4.420 nan 0.000 0.278 65 P C -0.955 176.274 177.300 -0.118 0.000 1.238 65 P CA -0.603 62.341 63.100 -0.260 0.000 0.794 65 P CB 1.217 32.753 31.700 -0.272 0.000 0.955 66 K N 2.404 122.835 120.400 0.051 0.000 2.316 66 K HA 0.188 4.508 4.320 -0.000 0.000 0.289 66 K C 0.448 177.177 176.600 0.215 0.000 1.070 66 K CA -0.381 55.964 56.287 0.096 0.000 0.928 66 K CB 0.364 32.894 32.500 0.051 0.000 1.039 66 K HN 0.140 nan 8.250 nan 0.000 0.480 67 V N 3.509 123.495 119.914 0.119 0.000 2.825 67 V HA 0.042 4.162 4.120 -0.000 0.000 0.246 67 V C 0.748 176.934 176.094 0.153 0.000 1.068 67 V CA 0.731 63.109 62.300 0.129 0.000 1.088 67 V CB 0.060 31.934 31.823 0.086 0.000 0.733 67 V HN 0.877 nan 8.190 nan 0.000 0.468 68 A N 1.011 123.903 122.820 0.119 0.000 2.522 68 A HA 0.376 4.696 4.320 -0.000 0.000 0.256 68 A C 1.327 179.016 177.584 0.175 0.000 1.086 68 A CA 0.838 52.935 52.037 0.101 0.000 0.763 68 A CB -0.604 18.421 19.000 0.042 0.000 1.024 68 A HN 1.385 nan 8.150 nan 0.000 0.502 69 T N -0.815 113.835 114.554 0.161 0.000 5.888 69 T HA -0.292 4.058 4.350 -0.000 0.000 0.275 69 T C 0.270 175.124 174.700 0.258 0.000 2.123 69 T CA 1.532 63.751 62.100 0.199 0.000 3.523 69 T CB -2.467 66.522 68.868 0.202 0.000 1.240 69 T HN 1.518 nan 8.240 nan 0.000 1.133 70 Q N 0.850 120.779 119.800 0.216 0.000 2.392 70 Q HA 0.398 4.738 4.340 -0.000 0.000 0.262 70 Q C -0.787 175.172 176.000 -0.069 0.000 1.003 70 Q CA 0.480 56.286 55.803 0.006 0.000 0.888 70 Q CB 0.604 29.364 28.738 0.037 0.000 1.260 70 Q HN 0.524 nan 8.270 nan 0.000 0.435 71 T N 3.608 118.053 114.554 -0.182 0.000 2.788 71 T HA 0.284 4.634 4.350 -0.000 0.000 0.296 71 T C -0.662 173.962 174.700 -0.126 0.000 1.009 71 T CA -0.609 61.418 62.100 -0.122 0.000 0.949 71 T CB 1.043 69.831 68.868 -0.132 0.000 0.946 71 T HN 0.467 nan 8.240 nan 0.000 0.453 72 V N 3.492 123.361 119.914 -0.074 0.000 2.458 72 V HA 0.365 4.485 4.120 -0.000 0.000 0.287 72 V C 1.583 177.638 176.094 -0.064 0.000 1.009 72 V CA 1.002 63.264 62.300 -0.062 0.000 1.091 72 V CB -0.071 31.733 31.823 -0.032 0.000 0.960 72 V HN 1.242 nan 8.190 nan 0.000 0.476 73 G N 3.639 112.396 108.800 -0.073 0.000 2.176 73 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.253 73 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.253 73 G C 0.525 175.377 174.900 -0.081 0.000 0.979 73 G CA -0.091 44.970 45.100 -0.064 0.000 0.641 73 G HN 1.322 nan 8.290 nan 0.000 0.530 74 G N -1.000 107.731 108.800 -0.115 0.000 2.537 74 G HA2 0.585 4.545 3.960 -0.000 0.000 0.273 74 G HA3 0.585 4.545 3.960 -0.000 0.000 0.273 74 G C 0.054 174.862 174.900 -0.154 0.000 1.189 74 G CA 0.061 45.085 45.100 -0.127 0.000 0.881 74 G HN 0.894 nan 8.290 nan 0.000 0.535 75 V N 1.307 121.144 119.914 -0.128 0.000 2.372 75 V HA 0.204 4.324 4.120 -0.000 0.000 0.261 75 V C -0.024 175.968 176.094 -0.170 0.000 1.055 75 V CA -0.069 62.159 62.300 -0.121 0.000 0.930 75 V CB 0.474 32.256 31.823 -0.068 0.000 1.031 75 V HN 0.711 nan 8.190 nan 0.000 0.479 76 E N 5.585 125.629 120.200 -0.261 0.000 2.114 76 E HA 0.521 4.871 4.350 -0.000 0.000 0.266 76 E C -1.197 175.315 176.600 -0.147 0.000 0.896 76 E CA -0.662 55.502 56.400 -0.393 0.000 0.750 76 E CB 1.642 30.698 29.700 -1.073 0.000 1.121 76 E HN 0.317 nan 8.360 nan 0.000 0.413 77 L N 3.841 125.090 121.223 0.044 0.000 2.341 77 L HA 0.548 4.888 4.340 -0.000 0.000 0.267 77 L C -2.030 174.990 176.870 0.250 0.000 1.009 77 L CA -2.407 52.520 54.840 0.144 0.000 0.819 77 L CB 0.823 42.928 42.059 0.078 0.000 1.323 77 L HN 0.457 nan 8.230 nan 0.000 0.425 78 P HA 0.203 nan 4.420 nan 0.000 0.279 78 P C 0.977 178.424 177.300 0.245 0.000 1.239 78 P CA -0.452 62.750 63.100 0.171 0.000 0.789 78 P CB 1.559 33.325 31.700 0.110 0.000 0.933 79 V N 2.446 122.471 119.914 0.185 0.000 2.370 79 V HA -0.314 3.806 4.120 -0.000 0.000 0.252 79 V C 2.530 178.762 176.094 0.231 0.000 1.068 79 V CA 2.720 65.141 62.300 0.202 0.000 1.061 79 V CB -1.470 30.439 31.823 0.144 0.000 0.656 79 V HN 0.782 nan 8.190 nan 0.000 0.455 80 A N -0.617 122.313 122.820 0.182 0.000 2.121 80 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 80 A C 2.229 179.870 177.584 0.096 0.000 1.154 80 A CA 1.521 53.658 52.037 0.167 0.000 0.679 80 A CB -0.404 18.663 19.000 0.112 0.000 0.795 80 A HN 0.593 nan 8.150 nan 0.000 0.458 81 A N -2.467 120.382 122.820 0.050 0.000 2.178 81 A HA 0.172 4.492 4.320 -0.000 0.000 0.211 81 A C 1.304 178.669 177.584 -0.364 0.000 1.157 81 A CA 0.341 52.276 52.037 -0.169 0.000 0.780 81 A CB -0.473 18.380 19.000 -0.244 0.000 0.828 81 A HN 0.692 nan 8.150 nan 0.000 0.476 82 W N 0.000 121.293 121.300 -0.012 0.000 3.005 82 W HA 0.383 5.043 4.660 -0.000 0.000 0.374 82 W C 0.287 176.747 176.519 -0.099 0.000 1.076 82 W CA -0.317 57.001 57.345 -0.046 0.000 1.794 82 W CB 0.631 30.069 29.460 -0.037 0.000 1.113 82 W HN -0.022 nan 8.180 nan 0.000 0.584 83 R N -0.167 120.350 120.500 0.028 0.000 2.651 83 R HA 0.497 4.837 4.340 -0.000 0.000 0.278 83 R C -0.680 175.407 176.300 -0.355 0.000 1.010 83 R CA -0.625 55.356 56.100 -0.199 0.000 0.896 83 R CB 2.163 32.286 30.300 -0.294 0.000 1.211 83 R HN -0.291 nan 8.270 nan 0.000 0.456 84 S N 1.515 116.962 115.700 -0.422 0.000 2.549 84 S HA 0.554 5.024 4.470 -0.000 0.000 0.297 84 S C -1.258 173.047 174.600 -0.491 0.000 1.115 84 S CA -0.548 57.471 58.200 -0.301 0.000 1.059 84 S CB 0.783 63.899 63.200 -0.140 0.000 1.046 84 S HN 0.361 nan 8.310 nan 0.000 0.506 85 Y N 1.450 121.757 120.300 0.012 0.000 2.350 85 Y HA 0.595 5.145 4.550 0.000 0.000 0.338 85 Y C -0.428 175.488 175.900 0.026 0.000 0.961 85 Y CA -0.964 57.149 58.100 0.022 0.000 1.100 85 Y CB 1.199 39.674 38.460 0.024 0.000 1.179 85 Y HN 0.483 nan 8.280 nan 0.000 0.454 86 L N 4.313 125.631 121.223 0.159 0.000 2.329 86 L HA 0.608 4.948 4.340 -0.000 0.000 0.279 86 L C -1.099 175.842 176.870 0.119 0.000 1.014 86 L CA -0.366 54.541 54.840 0.112 0.000 0.814 86 L CB 1.370 43.476 42.059 0.079 0.000 1.257 86 L HN 0.705 nan 8.230 nan 0.000 0.424 87 N N 5.934 124.690 118.700 0.094 0.000 2.519 87 N HA 0.430 5.170 4.740 -0.000 0.000 0.286 87 N C -1.715 173.835 175.510 0.067 0.000 1.079 87 N CA -0.302 52.798 53.050 0.084 0.000 0.878 87 N CB 1.291 39.822 38.487 0.073 0.000 1.375 87 N HN 0.710 nan 8.380 nan 0.000 0.514 88 M N 1.658 121.299 119.600 0.069 0.000 2.436 88 M HA 0.403 4.883 4.480 -0.000 0.000 0.331 88 M C -0.492 175.850 176.300 0.069 0.000 1.135 88 M CA -0.513 54.823 55.300 0.060 0.000 0.987 88 M CB 2.233 34.865 32.600 0.053 0.000 1.687 88 M HN 0.174 nan 8.290 nan 0.000 0.445 89 E N 2.675 122.912 120.200 0.062 0.000 2.241 89 E HA 0.442 4.792 4.350 -0.000 0.000 0.263 89 E C -1.787 174.858 176.600 0.075 0.000 0.882 89 E CA -0.800 55.645 56.400 0.073 0.000 0.769 89 E CB 3.007 32.740 29.700 0.055 0.000 1.185 89 E HN 0.362 nan 8.360 nan 0.000 0.415 90 L N 2.840 124.130 121.223 0.112 0.000 2.316 90 L HA 0.363 4.703 4.340 -0.000 0.000 0.280 90 L C -0.774 176.179 176.870 0.138 0.000 1.006 90 L CA -0.076 54.830 54.840 0.111 0.000 0.836 90 L CB 1.636 43.754 42.059 0.098 0.000 1.221 90 L HN 0.327 nan 8.230 nan 0.000 0.418 91 T N 6.708 121.315 114.554 0.089 0.000 2.767 91 T HA 0.624 4.974 4.350 -0.000 0.000 0.288 91 T C -0.145 174.601 174.700 0.077 0.000 0.963 91 T CA 0.022 62.165 62.100 0.073 0.000 1.019 91 T CB 0.433 69.330 68.868 0.047 0.000 0.923 91 T HN 0.408 nan 8.240 nan 0.000 0.468 92 I N 5.364 125.982 120.570 0.079 0.000 2.478 92 I HA 0.320 4.490 4.170 -0.000 0.000 0.287 92 I C -2.506 173.635 176.117 0.041 0.000 1.042 92 I CA -2.720 58.625 61.300 0.076 0.000 1.067 92 I CB 2.434 40.502 38.000 0.113 0.000 1.233 92 I HN 0.300 nan 8.210 nan 0.000 0.431 93 P HA 0.074 nan 4.420 nan 0.000 0.266 93 P C 1.196 178.449 177.300 -0.078 0.000 1.195 93 P CA -0.114 63.009 63.100 0.039 0.000 0.768 93 P CB 0.533 32.344 31.700 0.184 0.000 0.838 94 I N -1.847 118.537 120.570 -0.309 0.000 3.010 94 I HA -0.178 3.992 4.170 -0.000 0.000 0.271 94 I C 0.611 176.427 176.117 -0.502 0.000 1.293 94 I CA 1.508 62.547 61.300 -0.434 0.000 1.452 94 I CB -0.807 36.880 38.000 -0.521 0.000 1.082 94 I HN 0.141 nan 8.210 nan 0.000 0.484 95 F N 2.235 122.193 119.950 0.014 0.000 2.789 95 F HA 0.408 4.935 4.527 -0.000 0.000 0.300 95 F C 1.858 177.667 175.800 0.015 0.000 1.132 95 F CA -0.159 57.849 58.000 0.012 0.000 1.404 95 F CB -0.539 38.467 39.000 0.010 0.000 1.114 95 F HN 0.005 nan 8.300 nan 0.000 0.584 96 A N 1.436 124.329 122.820 0.122 0.000 2.515 96 A HA 0.350 4.670 4.320 -0.000 0.000 0.263 96 A C 0.862 178.484 177.584 0.063 0.000 1.096 96 A CA 0.030 52.123 52.037 0.092 0.000 0.769 96 A CB -0.621 18.422 19.000 0.073 0.000 1.040 96 A HN 0.328 nan 8.150 nan 0.000 0.505 97 T N 1.069 115.660 114.554 0.062 0.000 2.732 97 T HA 0.153 4.503 4.350 -0.000 0.000 0.287 97 T C 1.094 175.815 174.700 0.035 0.000 0.993 97 T CA -0.114 62.014 62.100 0.046 0.000 0.966 97 T CB 0.296 69.189 68.868 0.043 0.000 1.047 97 T HN 0.489 nan 8.240 nan 0.000 0.527 98 N N 0.296 119.013 118.700 0.028 0.000 2.166 98 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 98 N C 2.213 177.733 175.510 0.017 0.000 1.019 98 N CA 1.263 54.327 53.050 0.022 0.000 0.856 98 N CB -0.833 37.665 38.487 0.019 0.000 0.993 98 N HN 0.599 nan 8.380 nan 0.000 0.426 99 S N 0.708 116.419 115.700 0.018 0.000 2.368 99 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 99 S C 1.210 175.818 174.600 0.014 0.000 1.030 99 S CA 1.002 59.210 58.200 0.013 0.000 0.999 99 S CB -0.232 62.977 63.200 0.014 0.000 0.844 99 S HN 0.336 nan 8.310 nan 0.000 0.459 100 D N 0.870 121.284 120.400 0.023 0.000 2.117 100 D HA -0.064 4.576 4.640 -0.000 0.000 0.197 100 D C 2.005 178.316 176.300 0.019 0.000 0.987 100 D CA 0.856 54.871 54.000 0.026 0.000 0.829 100 D CB -0.497 40.329 40.800 0.043 0.000 0.961 100 D HN 0.359 nan 8.370 nan 0.000 0.460 101 C N 0.928 120.239 119.300 0.019 0.000 2.432 101 C HA -0.047 4.413 4.460 -0.000 0.000 0.280 101 C C 2.446 177.427 174.990 -0.013 0.000 1.353 101 C CA 0.260 59.282 59.018 0.007 0.000 1.766 101 C CB -0.745 27.004 27.740 0.016 0.000 1.924 101 C HN 0.399 nan 8.230 nan 0.000 0.509 102 E N 0.414 120.609 120.200 -0.009 0.000 2.152 102 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 102 E C 1.987 178.576 176.600 -0.018 0.000 0.983 102 E CA 0.706 57.096 56.400 -0.017 0.000 0.818 102 E CB -0.177 29.517 29.700 -0.011 0.000 0.758 102 E HN 0.595 nan 8.360 nan 0.000 0.467 103 L N 0.899 122.116 121.223 -0.009 0.000 2.109 103 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 103 L C 2.080 178.944 176.870 -0.011 0.000 1.086 103 L CA 1.080 55.916 54.840 -0.008 0.000 0.760 103 L CB 0.014 42.073 42.059 0.000 0.000 0.910 103 L HN 0.067 nan 8.230 nan 0.000 0.437 104 I N -1.495 119.068 120.570 -0.012 0.000 2.286 104 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 104 I C 2.264 178.361 176.117 -0.033 0.000 1.115 104 I CA 0.974 62.264 61.300 -0.016 0.000 1.392 104 I CB -0.308 37.684 38.000 -0.013 0.000 1.065 104 I HN 0.070 nan 8.210 nan 0.000 0.418 105 V N 0.886 120.773 119.914 -0.045 0.000 2.427 105 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 105 V C 2.384 178.453 176.094 -0.043 0.000 1.051 105 V CA 1.757 64.022 62.300 -0.058 0.000 1.048 105 V CB -0.661 31.120 31.823 -0.070 0.000 0.666 105 V HN 0.391 nan 8.190 nan 0.000 0.456 106 K N 0.300 120.681 120.400 -0.031 0.000 2.057 106 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 106 K C 2.332 178.920 176.600 -0.020 0.000 1.050 106 K CA 1.334 57.607 56.287 -0.024 0.000 0.935 106 K CB -0.400 32.089 32.500 -0.018 0.000 0.715 106 K HN 0.458 nan 8.250 nan 0.000 0.439 107 A N 1.326 124.136 122.820 -0.018 0.000 1.940 107 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 107 A C 2.104 179.678 177.584 -0.016 0.000 1.176 107 A CA 1.529 53.558 52.037 -0.014 0.000 0.631 107 A CB -0.449 18.545 19.000 -0.009 0.000 0.814 107 A HN 0.195 nan 8.150 nan 0.000 0.446 108 M N -1.180 118.407 119.600 -0.022 0.000 2.254 108 M HA -0.171 4.309 4.480 -0.000 0.000 0.265 108 M C 2.370 178.657 176.300 -0.022 0.000 1.066 108 M CA 1.372 56.659 55.300 -0.023 0.000 1.123 108 M CB -0.346 32.233 32.600 -0.035 0.000 1.388 108 M HN 0.510 nan 8.290 nan 0.000 0.425 109 Q N -0.227 119.557 119.800 -0.025 0.000 2.083 109 Q HA -0.056 4.284 4.340 -0.000 0.000 0.198 109 Q C 2.247 178.238 176.000 -0.016 0.000 0.969 109 Q CA 1.365 57.155 55.803 -0.022 0.000 0.838 109 Q CB -0.331 28.391 28.738 -0.026 0.000 0.900 109 Q HN 0.647 nan 8.270 nan 0.000 0.436 110 G N 1.297 110.088 108.800 -0.015 0.000 2.418 110 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 110 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 110 G C 1.416 176.310 174.900 -0.011 0.000 1.158 110 G CA 0.636 45.728 45.100 -0.012 0.000 0.771 110 G HN 0.253 nan 8.290 nan 0.000 0.545 111 L N 0.171 121.388 121.223 -0.010 0.000 2.043 111 L HA 0.020 4.360 4.340 -0.000 0.000 0.212 111 L C 2.271 179.138 176.870 -0.006 0.000 1.075 111 L CA 1.619 56.454 54.840 -0.008 0.000 0.752 111 L CB -0.169 41.886 42.059 -0.006 0.000 0.891 111 L HN 0.211 nan 8.230 nan 0.000 0.432 112 L N -0.946 120.274 121.223 -0.006 0.000 2.607 112 L HA 0.113 4.453 4.340 -0.000 0.000 0.228 112 L C 1.026 177.895 176.870 -0.003 0.000 1.123 112 L CA -0.208 54.630 54.840 -0.002 0.000 0.890 112 L CB -0.450 41.609 42.059 0.000 0.000 1.103 112 L HN 0.097 nan 8.230 nan 0.000 0.468 113 K N 1.166 121.563 120.400 -0.006 0.000 2.414 113 K HA -0.030 4.290 4.320 -0.000 0.000 0.272 113 K C -0.296 176.302 176.600 -0.004 0.000 0.993 113 K CA -0.300 55.984 56.287 -0.006 0.000 0.964 113 K CB 0.535 33.031 32.500 -0.008 0.000 0.925 113 K HN -0.113 nan 8.250 nan 0.000 0.487 114 D N 1.263 121.662 120.400 -0.003 0.000 2.488 114 D HA 0.090 4.730 4.640 -0.000 0.000 0.238 114 D C 1.045 177.343 176.300 -0.003 0.000 1.138 114 D CA 1.745 55.745 54.000 -0.001 0.000 0.873 114 D CB 0.714 41.514 40.800 0.000 0.000 1.183 114 D HN 0.764 nan 8.370 nan 0.000 0.458 115 G N 2.492 111.291 108.800 -0.003 0.000 2.253 115 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 115 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 115 G C 0.560 175.452 174.900 -0.012 0.000 0.998 115 G CA -0.139 44.957 45.100 -0.006 0.000 0.621 115 G HN 0.537 nan 8.290 nan 0.000 0.524 116 N N 1.625 120.317 118.700 -0.013 0.000 2.503 116 N HA 0.425 5.165 4.740 -0.000 0.000 0.267 116 N C -0.956 174.540 175.510 -0.024 0.000 1.214 116 N CA -1.302 51.737 53.050 -0.018 0.000 0.959 116 N CB 0.815 39.293 38.487 -0.015 0.000 1.142 116 N HN 0.036 nan 8.380 nan 0.000 0.455 117 P HA -0.194 nan 4.420 nan 0.000 0.214 117 P C 1.398 178.678 177.300 -0.033 0.000 1.172 117 P CA 1.276 64.346 63.100 -0.050 0.000 0.925 117 P CB 0.192 31.857 31.700 -0.059 0.000 0.793 118 I N -0.308 120.250 120.570 -0.021 0.000 2.091 118 I HA -0.178 3.992 4.170 -0.000 0.000 0.239 118 I C -0.452 175.665 176.117 0.001 0.000 1.061 118 I CA 2.437 63.733 61.300 -0.008 0.000 1.317 118 I CB -3.131 34.867 38.000 -0.003 0.000 1.031 118 I HN 0.117 nan 8.210 nan 0.000 0.401 119 P HA -0.063 nan 4.420 nan 0.000 0.222 119 P C 1.632 178.938 177.300 0.010 0.000 1.147 119 P CA 1.272 64.377 63.100 0.007 0.000 0.790 119 P CB 0.024 31.727 31.700 0.005 0.000 0.780 120 S N 0.100 115.803 115.700 0.005 0.000 2.425 120 S HA 0.080 4.550 4.470 -0.000 0.000 0.225 120 S C 2.216 176.833 174.600 0.028 0.000 1.024 120 S CA 0.887 59.094 58.200 0.013 0.000 0.951 120 S CB -0.686 62.515 63.200 0.001 0.000 0.796 120 S HN 0.175 nan 8.310 nan 0.000 0.498 121 A N 2.056 124.890 122.820 0.024 0.000 1.855 121 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 121 A C 2.046 179.658 177.584 0.046 0.000 1.191 121 A CA 1.118 53.185 52.037 0.050 0.000 0.613 121 A CB -0.810 18.211 19.000 0.035 0.000 0.829 121 A HN 0.431 nan 8.150 nan 0.000 0.442 122 I N -0.009 120.579 120.570 0.030 0.000 2.151 122 I HA -0.333 3.836 4.170 -0.000 0.000 0.243 122 I C 2.901 179.033 176.117 0.024 0.000 1.080 122 I CA 1.334 62.650 61.300 0.025 0.000 1.339 122 I CB -0.337 37.675 38.000 0.021 0.000 1.039 122 I HN 0.359 nan 8.210 nan 0.000 0.409 123 A N 0.300 123.135 122.820 0.024 0.000 2.067 123 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 123 A C 2.118 179.716 177.584 0.023 0.000 1.158 123 A CA 1.561 53.611 52.037 0.022 0.000 0.661 123 A CB -0.500 18.513 19.000 0.021 0.000 0.801 123 A HN 0.450 nan 8.150 nan 0.000 0.452 124 A N -1.134 121.706 122.820 0.033 0.000 2.460 124 A HA 0.359 4.679 4.320 -0.000 0.000 0.258 124 A C 0.619 178.222 177.584 0.031 0.000 1.300 124 A CA -0.001 52.058 52.037 0.036 0.000 0.913 124 A CB -0.374 18.662 19.000 0.060 0.000 1.031 124 A HN 0.368 nan 8.150 nan 0.000 0.512 125 N N 0.099 118.813 118.700 0.023 0.000 2.727 125 N HA -0.134 4.606 4.740 -0.000 0.000 0.249 125 N C -0.342 175.183 175.510 0.025 0.000 1.048 125 N CA 1.304 54.363 53.050 0.015 0.000 0.714 125 N CB -1.139 37.348 38.487 -0.000 0.000 0.959 125 N HN 0.496 nan 8.380 nan 0.000 0.544 126 S N -1.907 113.824 115.700 0.051 0.000 2.745 126 S HA 0.888 5.357 4.470 -0.000 0.000 0.306 126 S C 0.859 175.516 174.600 0.095 0.000 1.137 126 S CA -0.169 58.081 58.200 0.083 0.000 0.900 126 S CB 2.356 65.652 63.200 0.160 0.000 1.176 126 S HN 0.386 nan 8.310 nan 0.000 0.520 127 G N -0.023 108.858 108.800 0.135 0.000 2.990 127 G HA2 0.643 4.603 3.960 -0.000 0.000 0.208 127 G HA3 0.643 4.603 3.960 -0.000 0.000 0.208 127 G C -1.044 173.956 174.900 0.166 0.000 1.334 127 G CA -0.544 44.626 45.100 0.116 0.000 1.024 127 G HN 0.498 nan 8.290 nan 0.000 0.574 128 I N 0.681 121.318 120.570 0.111 0.000 2.437 128 I HA 0.518 4.688 4.170 -0.000 0.000 0.298 128 I C -0.410 175.780 176.117 0.123 0.000 0.984 128 I CA -0.647 60.668 61.300 0.025 0.000 1.214 128 I CB 0.590 38.578 38.000 -0.020 0.000 1.365 128 I HN 0.689 nan 8.210 nan 0.000 0.469 129 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