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 1mva_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 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.023 19.000 0.037 0.000 0.831 2 S N 0.107 115.837 115.700 0.051 0.000 2.232 2 S HA 0.148 4.618 4.470 -0.000 0.000 0.288 2 S C -0.368 174.286 174.600 0.089 0.000 0.681 2 S CA 0.300 58.536 58.200 0.060 0.000 0.814 2 S CB -1.067 62.157 63.200 0.040 0.000 1.227 2 S HN 1.267 nan 8.310 nan 0.000 0.439 3 N N 2.718 121.492 118.700 0.124 0.000 2.299 3 N HA 0.049 4.789 4.740 -0.000 0.000 0.187 3 N C 0.200 175.902 175.510 0.320 0.000 1.099 3 N CA -0.287 52.865 53.050 0.170 0.000 0.867 3 N CB 0.141 38.711 38.487 0.139 0.000 0.974 3 N HN 0.459 nan 8.380 nan 0.000 0.477 4 F N 4.244 124.225 119.950 0.053 0.000 2.679 4 F HA 0.165 4.692 4.527 -0.000 0.000 0.351 4 F C 0.379 176.222 175.800 0.072 0.000 1.279 4 F CA -0.657 57.349 58.000 0.010 0.000 1.227 4 F CB -1.121 37.700 39.000 -0.299 0.000 1.623 4 F HN -0.010 nan 8.300 nan 0.000 0.666 5 T N 1.013 115.831 114.554 0.440 0.000 2.887 5 T HA 0.337 4.687 4.350 -0.000 0.000 0.292 5 T C -0.479 174.551 174.700 0.550 0.000 1.087 5 T CA -1.019 61.248 62.100 0.278 0.000 1.009 5 T CB 1.777 70.758 68.868 0.189 0.000 1.203 5 T HN 0.443 nan 8.240 nan 0.000 0.518 6 Q N 0.547 120.540 119.800 0.321 0.000 2.392 6 Q HA 0.486 4.826 4.340 -0.000 0.000 0.262 6 Q C -1.172 175.039 176.000 0.352 0.000 1.003 6 Q CA -0.400 55.589 55.803 0.310 0.000 0.888 6 Q CB 0.175 28.985 28.738 0.120 0.000 1.260 6 Q HN 0.670 nan 8.270 nan 0.000 0.435 7 F N -0.570 119.391 119.950 0.019 0.000 2.686 7 F HA 0.537 5.064 4.527 -0.000 0.000 0.311 7 F C -1.798 173.952 175.800 -0.083 0.000 1.128 7 F CA -1.344 56.625 58.000 -0.052 0.000 0.946 7 F CB 0.693 39.629 39.000 -0.106 0.000 1.336 7 F HN 0.147 nan 8.300 nan 0.000 0.457 8 V N 3.366 123.303 119.914 0.038 0.000 2.389 8 V HA 0.134 4.254 4.120 -0.000 0.000 0.264 8 V C 0.638 176.672 176.094 -0.099 0.000 1.049 8 V CA -0.135 62.106 62.300 -0.098 0.000 0.932 8 V CB 0.676 32.481 31.823 -0.031 0.000 1.011 8 V HN 0.892 nan 8.190 nan 0.000 0.475 9 L N 6.621 127.660 121.223 -0.308 0.000 2.102 9 L HA 0.210 4.550 4.340 -0.000 0.000 0.202 9 L C 0.790 177.575 176.870 -0.143 0.000 1.076 9 L CA 1.780 56.483 54.840 -0.228 0.000 0.761 9 L CB 0.431 42.266 42.059 -0.373 0.000 0.921 9 L HN 0.432 nan 8.230 nan 0.000 0.444 10 V N 1.321 121.103 119.914 -0.220 0.000 2.357 10 V HA 0.287 4.407 4.120 -0.000 0.000 0.284 10 V C -0.891 175.137 176.094 -0.110 0.000 1.018 10 V CA -0.906 61.303 62.300 -0.151 0.000 0.841 10 V CB 1.091 32.788 31.823 -0.209 0.000 0.991 10 V HN 0.118 nan 8.190 nan 0.000 0.437 11 D N 4.201 124.565 120.400 -0.059 0.000 2.380 11 D HA 0.184 4.824 4.640 -0.000 0.000 0.230 11 D C 0.360 176.641 176.300 -0.032 0.000 1.154 11 D CA -0.105 53.870 54.000 -0.042 0.000 0.859 11 D CB 0.817 41.604 40.800 -0.022 0.000 1.045 11 D HN 0.412 nan 8.370 nan 0.000 0.495 12 N N 2.171 120.849 118.700 -0.036 0.000 2.279 12 N HA 0.182 4.922 4.740 -0.000 0.000 0.226 12 N C 0.980 176.480 175.510 -0.017 0.000 1.126 12 N CA 0.290 53.326 53.050 -0.023 0.000 0.846 12 N CB 0.869 39.341 38.487 -0.024 0.000 1.050 12 N HN 0.705 nan 8.380 nan 0.000 0.502 13 G N -0.333 108.457 108.800 -0.017 0.000 2.132 13 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.234 13 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.234 13 G C 0.882 175.774 174.900 -0.013 0.000 0.989 13 G CA 0.284 45.376 45.100 -0.012 0.000 0.676 13 G HN 0.683 nan 8.290 nan 0.000 0.522 14 G N -2.040 106.749 108.800 -0.018 0.000 2.279 14 G HA2 0.009 3.969 3.960 -0.000 0.000 0.223 14 G HA3 0.009 3.969 3.960 -0.000 0.000 0.223 14 G C 0.537 175.426 174.900 -0.018 0.000 1.015 14 G CA 1.166 46.255 45.100 -0.017 0.000 0.621 14 G HN 1.902 nan 8.290 nan 0.000 0.506 15 T N 0.553 115.097 114.554 -0.016 0.000 2.821 15 T HA 0.597 4.947 4.350 -0.000 0.000 0.307 15 T C 0.930 175.620 174.700 -0.017 0.000 1.034 15 T CA 1.347 63.438 62.100 -0.015 0.000 0.953 15 T CB 0.219 69.081 68.868 -0.009 0.000 0.968 15 T HN 2.136 nan 8.240 nan 0.000 0.462 16 G N 4.299 113.085 108.800 -0.022 0.000 2.203 16 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.231 16 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.231 16 G C -0.375 174.497 174.900 -0.045 0.000 1.058 16 G CA -0.468 44.617 45.100 -0.025 0.000 0.781 16 G HN 0.684 nan 8.290 nan 0.000 0.496 17 D N -0.640 119.726 120.400 -0.058 0.000 2.313 17 D HA 0.490 5.130 4.640 -0.000 0.000 0.247 17 D C 0.555 176.775 176.300 -0.134 0.000 1.094 17 D CA -0.115 53.832 54.000 -0.087 0.000 0.925 17 D CB 1.827 42.583 40.800 -0.073 0.000 1.188 17 D HN 0.121 nan 8.370 nan 0.000 0.430 18 V N 1.960 121.744 119.914 -0.215 0.000 2.347 18 V HA 0.258 4.378 4.120 -0.000 0.000 0.280 18 V C 0.503 176.410 176.094 -0.311 0.000 1.021 18 V CA -0.399 61.706 62.300 -0.325 0.000 0.847 18 V CB 1.469 32.896 31.823 -0.659 0.000 0.990 18 V HN 0.455 nan 8.190 nan 0.000 0.444 19 T N 4.510 118.921 114.554 -0.238 0.000 2.867 19 T HA 0.580 4.930 4.350 -0.000 0.000 0.282 19 T C -0.568 173.979 174.700 -0.255 0.000 1.000 19 T CA -0.203 61.757 62.100 -0.233 0.000 1.042 19 T CB 1.772 70.561 68.868 -0.132 0.000 0.973 19 T HN 0.367 nan 8.240 nan 0.000 0.465 20 V N 2.517 122.212 119.914 -0.364 0.000 2.540 20 V HA 0.818 4.938 4.120 -0.000 0.000 0.302 20 V C -0.480 175.577 176.094 -0.062 0.000 1.035 20 V CA -0.524 61.614 62.300 -0.271 0.000 0.873 20 V CB 1.542 33.059 31.823 -0.510 0.000 0.992 20 V HN 1.071 nan 8.190 nan 0.000 0.428 21 A N 7.996 130.892 122.820 0.126 0.000 2.380 21 A HA 0.980 5.300 4.320 -0.000 0.000 0.315 21 A C -2.855 174.819 177.584 0.150 0.000 1.101 21 A CA -1.999 50.151 52.037 0.188 0.000 0.771 21 A CB 1.793 20.816 19.000 0.038 0.000 1.287 21 A HN 0.589 nan 8.150 nan 0.000 0.436 22 P HA 0.005 nan 4.420 nan 0.000 0.262 22 P C 0.495 177.632 177.300 -0.273 0.000 1.182 22 P CA 0.766 63.482 63.100 -0.640 0.000 0.761 22 P CB 0.891 31.691 31.700 -1.500 0.000 0.795 23 S N 0.733 116.378 115.700 -0.091 0.000 2.679 23 S HA 0.192 4.662 4.470 -0.000 0.000 0.258 23 S C 0.384 175.024 174.600 0.067 0.000 1.068 23 S CA -0.207 57.997 58.200 0.007 0.000 1.115 23 S CB 0.111 63.350 63.200 0.065 0.000 1.078 23 S HN 0.477 nan 8.310 nan 0.000 0.603 24 N N -0.543 118.247 118.700 0.150 0.000 2.745 24 N HA 0.470 5.210 4.740 -0.000 0.000 0.256 24 N C -1.995 173.714 175.510 0.331 0.000 1.268 24 N CA -0.615 52.545 53.050 0.183 0.000 0.887 24 N CB 1.364 39.928 38.487 0.128 0.000 1.575 24 N HN 0.051 nan 8.380 nan 0.000 0.496 25 F N 0.919 120.903 119.950 0.058 0.000 2.901 25 F HA 0.546 5.073 4.527 0.000 0.000 0.329 25 F C 0.075 175.866 175.800 -0.014 0.000 1.185 25 F CA -0.251 57.755 58.000 0.011 0.000 1.114 25 F CB 0.116 39.161 39.000 0.076 0.000 1.199 25 F HN 0.573 nan 8.300 nan 0.000 0.513 26 A N 1.183 124.017 122.820 0.023 0.000 2.548 26 A HA 0.221 4.541 4.320 -0.000 0.000 0.247 26 A C 1.031 178.524 177.584 -0.151 0.000 1.067 26 A CA 0.733 52.740 52.037 -0.051 0.000 0.757 26 A CB -0.277 18.719 19.000 -0.006 0.000 0.996 26 A HN 0.528 nan 8.150 nan 0.000 0.504 27 N N 0.902 119.490 118.700 -0.187 0.000 2.776 27 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 27 N C 0.937 176.258 175.510 -0.315 0.000 1.112 27 N CA 1.886 54.814 53.050 -0.203 0.000 0.733 27 N CB -1.320 37.091 38.487 -0.126 0.000 1.097 27 N HN 2.087 nan 8.380 nan 0.000 0.558 28 G N -1.598 106.854 108.800 -0.580 0.000 2.175 28 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.265 28 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.265 28 G C 0.093 174.645 174.900 -0.580 0.000 0.979 28 G CA 0.560 45.210 45.100 -0.750 0.000 0.663 28 G HN 0.458 nan 8.290 nan 0.000 0.533 29 V N 1.378 121.048 119.914 -0.406 0.000 2.348 29 V HA 0.679 4.799 4.120 -0.000 0.000 0.270 29 V C 0.875 176.899 176.094 -0.117 0.000 1.037 29 V CA -0.336 61.854 62.300 -0.184 0.000 0.872 29 V CB 1.019 32.794 31.823 -0.080 0.000 1.002 29 V HN 0.951 nan 8.190 nan 0.000 0.464 30 A N 4.814 127.574 122.820 -0.100 0.000 2.409 30 A HA 0.550 4.870 4.320 -0.000 0.000 0.262 30 A C 0.114 177.616 177.584 -0.137 0.000 1.113 30 A CA -0.171 51.676 52.037 -0.317 0.000 0.790 30 A CB 0.322 18.758 19.000 -0.939 0.000 1.046 30 A HN 0.871 nan 8.150 nan 0.000 0.496 31 E N 2.546 122.744 120.200 -0.004 0.000 2.288 31 E HA 0.532 4.881 4.350 -0.000 0.000 0.268 31 E C -1.635 175.121 176.600 0.259 0.000 0.885 31 E CA -0.628 55.908 56.400 0.227 0.000 0.767 31 E CB 1.290 31.112 29.700 0.202 0.000 1.220 31 E HN 0.744 nan 8.360 nan 0.000 0.427 32 W N 4.990 126.460 121.300 0.283 0.000 2.998 32 W HA 0.478 5.138 4.660 -0.000 0.000 0.335 32 W C -0.486 176.100 176.519 0.111 0.000 1.110 32 W CA -0.715 56.754 57.345 0.207 0.000 1.230 32 W CB 1.674 31.270 29.460 0.226 0.000 1.405 32 W HN 0.501 nan 8.180 nan 0.000 0.493 33 I N -0.220 120.514 120.570 0.274 0.000 2.969 33 I HA 0.639 4.809 4.170 -0.000 0.000 0.307 33 I C 0.243 176.425 176.117 0.109 0.000 1.149 33 I CA -0.841 60.565 61.300 0.176 0.000 1.008 33 I CB 1.891 39.972 38.000 0.135 0.000 1.232 33 I HN 0.206 nan 8.210 nan 0.000 0.435 34 S N 1.705 117.466 115.700 0.102 0.000 2.655 34 S HA 0.284 4.754 4.470 -0.000 0.000 0.265 34 S C 0.398 175.030 174.600 0.053 0.000 1.240 34 S CA -0.547 57.688 58.200 0.058 0.000 0.986 34 S CB 1.322 64.581 63.200 0.099 0.000 0.985 34 S HN 0.717 nan 8.310 nan 0.000 0.562 35 S N 1.902 117.620 115.700 0.029 0.000 4.139 35 S HA 0.309 4.779 4.470 -0.000 0.000 0.215 35 S C -0.474 174.143 174.600 0.029 0.000 1.390 35 S CA -0.602 57.611 58.200 0.022 0.000 0.885 35 S CB -1.966 61.237 63.200 0.005 0.000 1.560 35 S HN 0.634 nan 8.310 nan 0.000 0.449 36 N N 0.238 118.960 118.700 0.036 0.000 3.204 36 N HA 0.291 5.031 4.740 -0.000 0.000 0.285 36 N C -0.963 174.558 175.510 0.018 0.000 1.536 36 N CA -0.659 52.407 53.050 0.027 0.000 0.832 36 N CB 1.552 40.064 38.487 0.041 0.000 1.645 36 N HN 0.479 nan 8.380 nan 0.000 0.586 37 S N -0.230 115.472 115.700 0.003 0.000 2.600 37 S HA 0.251 4.721 4.470 -0.000 0.000 0.265 37 S C 1.017 175.620 174.600 0.006 0.000 1.325 37 S CA -0.411 57.787 58.200 -0.003 0.000 1.002 37 S CB 1.147 64.335 63.200 -0.021 0.000 0.921 37 S HN 0.460 nan 8.310 nan 0.000 0.554 38 R N 0.648 121.155 120.500 0.012 0.000 2.280 38 R HA -0.030 4.310 4.340 -0.000 0.000 0.207 38 R C 2.123 178.432 176.300 0.016 0.000 1.043 38 R CA 1.058 57.172 56.100 0.024 0.000 1.006 38 R CB -0.458 29.862 30.300 0.035 0.000 0.885 38 R HN 0.880 nan 8.270 nan 0.000 0.467 39 S N -0.086 115.612 115.700 -0.005 0.000 2.470 39 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 39 S C 1.541 176.117 174.600 -0.040 0.000 1.006 39 S CA 0.281 58.471 58.200 -0.016 0.000 0.934 39 S CB 0.272 63.449 63.200 -0.038 0.000 0.778 39 S HN 0.305 nan 8.310 nan 0.000 0.517 40 Q N 0.503 120.275 119.800 -0.046 0.000 2.189 40 Q HA 0.497 4.837 4.340 -0.000 0.000 0.223 40 Q C 0.386 176.353 176.000 -0.055 0.000 0.828 40 Q CA -0.063 55.701 55.803 -0.064 0.000 0.967 40 Q CB 0.901 29.596 28.738 -0.071 0.000 1.139 40 Q HN 0.628 nan 8.270 nan 0.000 0.497 41 A N 0.449 123.259 122.820 -0.016 0.000 2.366 41 A HA 0.312 4.632 4.320 -0.000 0.000 0.249 41 A C -0.995 176.590 177.584 0.002 0.000 1.084 41 A CA -0.075 51.985 52.037 0.038 0.000 0.794 41 A CB 0.172 19.212 19.000 0.067 0.000 1.034 41 A HN 0.211 nan 8.150 nan 0.000 0.491 42 Y N 0.427 120.726 120.300 -0.001 0.000 2.320 42 Y HA 0.480 5.030 4.550 -0.000 0.000 0.334 42 Y C 0.558 176.472 175.900 0.023 0.000 1.055 42 Y CA 0.472 58.567 58.100 -0.007 0.000 1.143 42 Y CB 1.394 39.834 38.460 -0.034 0.000 1.193 42 Y HN 0.694 nan 8.280 nan 0.000 0.477 43 K N 2.525 123.028 120.400 0.173 0.000 2.427 43 K HA 0.801 5.121 4.320 -0.000 0.000 0.252 43 K C -2.141 174.583 176.600 0.207 0.000 0.931 43 K CA -0.671 55.727 56.287 0.185 0.000 0.793 43 K CB 1.580 34.170 32.500 0.150 0.000 1.211 43 K HN 0.468 nan 8.250 nan 0.000 0.426 44 V N 2.047 122.135 119.914 0.290 0.000 2.638 44 V HA 0.792 4.912 4.120 -0.000 0.000 0.306 44 V C -0.950 175.427 176.094 0.473 0.000 1.052 44 V CA -0.820 61.675 62.300 0.326 0.000 0.885 44 V CB 1.484 33.470 31.823 0.272 0.000 0.999 44 V HN 0.945 nan 8.190 nan 0.000 0.424 45 A N 2.825 125.867 122.820 0.370 0.000 2.435 45 A HA 0.907 5.227 4.320 -0.000 0.000 0.304 45 A C -1.018 176.756 177.584 0.317 0.000 1.064 45 A CA -0.535 51.712 52.037 0.350 0.000 0.727 45 A CB 1.961 21.095 19.000 0.223 0.000 1.284 45 A HN 1.166 nan 8.150 nan 0.000 0.415 46 C N 1.566 121.048 119.300 0.303 0.000 2.880 46 C HA 0.915 5.375 4.460 -0.000 0.000 0.320 46 C C -0.668 174.412 174.990 0.150 0.000 1.176 46 C CA 0.408 59.580 59.018 0.256 0.000 1.390 46 C CB 0.878 28.837 27.740 0.364 0.000 1.846 46 C HN 1.789 nan 8.230 nan 0.000 0.478 47 S N 3.488 119.258 115.700 0.116 0.000 2.547 47 S HA 0.833 5.303 4.470 -0.000 0.000 0.270 47 S C -1.353 173.212 174.600 -0.058 0.000 1.150 47 S CA -0.656 57.551 58.200 0.012 0.000 0.850 47 S CB 0.988 64.167 63.200 -0.034 0.000 1.118 47 S HN 1.253 nan 8.310 nan 0.000 0.461 48 V N 0.581 120.385 119.914 -0.183 0.000 2.960 48 V HA 0.980 5.100 4.120 -0.000 0.000 0.315 48 V C -0.293 175.649 176.094 -0.254 0.000 1.087 48 V CA -1.051 61.010 62.300 -0.399 0.000 0.982 48 V CB 1.551 33.009 31.823 -0.609 0.000 1.039 48 V HN 1.325 nan 8.190 nan 0.000 0.437 49 R N 1.169 121.520 120.500 -0.248 0.000 2.687 49 R HA 0.496 4.836 4.340 -0.000 0.000 0.265 49 R C -1.311 174.904 176.300 -0.142 0.000 1.048 49 R CA -0.877 55.127 56.100 -0.160 0.000 0.884 49 R CB 1.535 31.766 30.300 -0.115 0.000 1.258 49 R HN 0.608 nan 8.270 nan 0.000 0.469 50 Q N 1.591 121.325 119.800 -0.110 0.000 2.300 50 Q HA 0.130 4.470 4.340 -0.000 0.000 0.262 50 Q C 0.341 176.299 176.000 -0.070 0.000 1.109 50 Q CA 0.482 56.230 55.803 -0.091 0.000 0.905 50 Q CB 1.081 29.771 28.738 -0.079 0.000 1.280 50 Q HN 0.783 nan 8.270 nan 0.000 0.426 51 S N 1.780 117.443 115.700 -0.061 0.000 2.406 51 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 51 S C 0.754 175.335 174.600 -0.032 0.000 1.020 51 S CA 0.553 58.728 58.200 -0.041 0.000 0.965 51 S CB -0.071 63.112 63.200 -0.029 0.000 0.798 51 S HN 0.668 nan 8.310 nan 0.000 0.488 52 S N -0.899 114.781 115.700 -0.034 0.000 2.752 52 S HA 0.782 5.252 4.470 -0.000 0.000 0.284 52 S C 0.793 175.373 174.600 -0.034 0.000 1.189 52 S CA -0.359 57.826 58.200 -0.026 0.000 0.835 52 S CB 0.757 63.950 63.200 -0.012 0.000 1.192 52 S HN 0.507 nan 8.310 nan 0.000 0.506 53 A N 0.082 122.888 122.820 -0.024 0.000 2.024 53 A HA -0.019 4.301 4.320 -0.000 0.000 0.220 53 A C 1.985 179.540 177.584 -0.048 0.000 1.164 53 A CA 2.077 54.096 52.037 -0.030 0.000 0.643 53 A CB -0.943 18.051 19.000 -0.010 0.000 0.806 53 A HN 0.748 nan 8.150 nan 0.000 0.451 54 Q N -0.820 118.962 119.800 -0.030 0.000 2.281 54 Q HA 0.188 4.528 4.340 -0.000 0.000 0.215 54 Q C -0.675 175.282 176.000 -0.072 0.000 0.867 54 Q CA 0.091 55.868 55.803 -0.044 0.000 0.940 54 Q CB 0.456 29.228 28.738 0.056 0.000 1.111 54 Q HN 0.601 nan 8.270 nan 0.000 0.513 55 N N -0.213 118.455 118.700 -0.054 0.000 2.284 55 N HA 0.403 5.143 4.740 -0.000 0.000 0.289 55 N C -1.219 174.256 175.510 -0.058 0.000 1.179 55 N CA -0.546 52.478 53.050 -0.044 0.000 0.774 55 N CB 1.700 40.183 38.487 -0.008 0.000 1.548 55 N HN -0.043 nan 8.380 nan 0.000 0.473 56 R N 0.688 121.156 120.500 -0.053 0.000 2.664 56 R HA 0.452 4.792 4.340 -0.000 0.000 0.286 56 R C -0.505 175.760 176.300 -0.060 0.000 0.967 56 R CA -0.654 55.394 56.100 -0.086 0.000 0.933 56 R CB 2.189 32.426 30.300 -0.105 0.000 1.146 56 R HN 0.377 nan 8.270 nan 0.000 0.468 57 K N 2.481 122.815 120.400 -0.110 0.000 2.443 57 K HA 0.285 4.605 4.320 -0.000 0.000 0.252 57 K C -1.617 174.915 176.600 -0.114 0.000 0.933 57 K CA -0.586 55.675 56.287 -0.043 0.000 0.792 57 K CB 1.331 33.818 32.500 -0.021 0.000 1.185 57 K HN 0.464 nan 8.250 nan 0.000 0.425 58 Y N 1.186 121.489 120.300 0.005 0.000 2.328 58 Y HA 0.230 4.780 4.550 -0.000 0.000 0.337 58 Y C 0.194 176.106 175.900 0.019 0.000 1.008 58 Y CA -0.153 57.955 58.100 0.013 0.000 1.129 58 Y CB 2.116 40.585 38.460 0.015 0.000 1.185 58 Y HN 0.356 nan 8.280 nan 0.000 0.476 59 T N 5.944 120.589 114.554 0.151 0.000 2.770 59 T HA 0.595 4.945 4.350 -0.000 0.000 0.283 59 T C -0.441 174.342 174.700 0.139 0.000 0.988 59 T CA -0.470 61.699 62.100 0.114 0.000 0.957 59 T CB 0.194 69.101 68.868 0.065 0.000 0.930 59 T HN 0.363 nan 8.240 nan 0.000 0.443 60 I N 3.567 124.215 120.570 0.130 0.000 2.436 60 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 60 I C -0.107 176.083 176.117 0.121 0.000 1.010 60 I CA -0.836 60.544 61.300 0.133 0.000 1.098 60 I CB 1.745 39.810 38.000 0.107 0.000 1.266 60 I HN 0.284 nan 8.210 nan 0.000 0.434 61 K N 5.657 126.142 120.400 0.142 0.000 2.324 61 K HA 0.800 5.120 4.320 -0.000 0.000 0.253 61 K C -1.373 175.320 176.600 0.156 0.000 0.932 61 K CA -0.823 55.549 56.287 0.142 0.000 0.799 61 K CB 3.196 35.781 32.500 0.143 0.000 1.154 61 K HN 0.249 nan 8.250 nan 0.000 0.425 62 V N 1.872 121.872 119.914 0.142 0.000 2.789 62 V HA 0.361 4.480 4.120 -0.000 0.000 0.311 62 V C -0.784 175.368 176.094 0.095 0.000 1.073 62 V CA -0.904 61.472 62.300 0.127 0.000 0.921 62 V CB 2.163 34.049 31.823 0.105 0.000 1.009 62 V HN 0.750 nan 8.190 nan 0.000 0.426 63 E N 2.077 122.307 120.200 0.050 0.000 2.224 63 E HA 0.677 5.027 4.350 -0.000 0.000 0.265 63 E C -1.689 174.824 176.600 -0.145 0.000 0.878 63 E CA -0.567 55.777 56.400 -0.094 0.000 0.759 63 E CB 2.743 32.406 29.700 -0.062 0.000 1.164 63 E HN 0.423 nan 8.360 nan 0.000 0.414 64 V N 4.471 124.234 119.914 -0.252 0.000 2.487 64 V HA 0.385 4.505 4.120 -0.000 0.000 0.298 64 V C -2.201 173.661 176.094 -0.386 0.000 1.028 64 V CA -1.901 60.187 62.300 -0.352 0.000 0.860 64 V CB 1.757 33.478 31.823 -0.169 0.000 0.991 64 V HN 0.585 nan 8.190 nan 0.000 0.427 65 P HA 0.189 nan 4.420 nan 0.000 0.278 65 P C -0.942 176.285 177.300 -0.122 0.000 1.238 65 P CA -0.589 62.352 63.100 -0.265 0.000 0.794 65 P CB 1.178 32.703 31.700 -0.290 0.000 0.955 66 K N 2.442 122.869 120.400 0.044 0.000 2.316 66 K HA 0.187 4.507 4.320 -0.000 0.000 0.289 66 K C 0.405 177.123 176.600 0.197 0.000 1.070 66 K CA -0.406 55.929 56.287 0.079 0.000 0.928 66 K CB 0.415 32.925 32.500 0.017 0.000 1.039 66 K HN 0.139 nan 8.250 nan 0.000 0.480 67 V N 3.523 123.504 119.914 0.111 0.000 2.825 67 V HA 0.039 4.159 4.120 -0.000 0.000 0.246 67 V C 0.786 176.972 176.094 0.153 0.000 1.068 67 V CA 0.773 63.149 62.300 0.127 0.000 1.088 67 V CB -0.030 31.845 31.823 0.086 0.000 0.733 67 V HN 0.888 nan 8.190 nan 0.000 0.468 68 A N 1.092 123.980 122.820 0.113 0.000 2.522 68 A HA 0.368 4.688 4.320 -0.000 0.000 0.256 68 A C 1.316 179.001 177.584 0.168 0.000 1.086 68 A CA 0.862 52.957 52.037 0.096 0.000 0.763 68 A CB -0.653 18.369 19.000 0.037 0.000 1.024 68 A HN 1.406 nan 8.150 nan 0.000 0.502 69 T N -0.857 113.794 114.554 0.162 0.000 5.888 69 T HA -0.286 4.064 4.350 -0.000 0.000 0.275 69 T C 0.241 175.104 174.700 0.271 0.000 2.123 69 T CA 1.472 63.693 62.100 0.203 0.000 3.523 69 T CB -2.482 66.508 68.868 0.203 0.000 1.240 69 T HN 1.528 nan 8.240 nan 0.000 1.133 70 Q N 0.807 120.745 119.800 0.230 0.000 2.392 70 Q HA 0.400 4.740 4.340 -0.000 0.000 0.262 70 Q C -0.779 175.187 176.000 -0.057 0.000 1.003 70 Q CA 0.427 56.251 55.803 0.034 0.000 0.888 70 Q CB 0.628 29.400 28.738 0.056 0.000 1.260 70 Q HN 0.506 nan 8.270 nan 0.000 0.435 71 T N 3.777 118.226 114.554 -0.175 0.000 2.788 71 T HA 0.278 4.628 4.350 -0.000 0.000 0.296 71 T C -0.655 173.971 174.700 -0.124 0.000 1.009 71 T CA -0.590 61.438 62.100 -0.120 0.000 0.949 71 T CB 0.939 69.727 68.868 -0.133 0.000 0.946 71 T HN 0.469 nan 8.240 nan 0.000 0.453 72 V N 3.518 123.388 119.914 -0.072 0.000 2.458 72 V HA 0.351 4.471 4.120 -0.000 0.000 0.287 72 V C 1.597 177.653 176.094 -0.064 0.000 1.009 72 V CA 0.988 63.252 62.300 -0.061 0.000 1.091 72 V CB -0.086 31.718 31.823 -0.030 0.000 0.960 72 V HN 1.231 nan 8.190 nan 0.000 0.476 73 G N 3.586 112.342 108.800 -0.074 0.000 2.176 73 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.253 73 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.253 73 G C 0.535 175.386 174.900 -0.082 0.000 0.979 73 G CA -0.047 45.015 45.100 -0.065 0.000 0.641 73 G HN 1.322 nan 8.290 nan 0.000 0.530 74 G N -1.087 107.643 108.800 -0.116 0.000 2.580 74 G HA2 0.581 4.541 3.960 -0.000 0.000 0.278 74 G HA3 0.581 4.541 3.960 -0.000 0.000 0.278 74 G C 0.015 174.822 174.900 -0.154 0.000 1.212 74 G CA 0.076 45.099 45.100 -0.128 0.000 0.939 74 G HN 0.900 nan 8.290 nan 0.000 0.513 75 V N 1.132 120.966 119.914 -0.133 0.000 2.353 75 V HA 0.219 4.339 4.120 -0.000 0.000 0.264 75 V C -0.083 175.904 176.094 -0.179 0.000 1.049 75 V CA -0.150 62.074 62.300 -0.126 0.000 0.896 75 V CB 0.535 32.315 31.823 -0.072 0.000 1.025 75 V HN 0.699 nan 8.190 nan 0.000 0.475 76 E N 5.518 125.553 120.200 -0.276 0.000 2.092 76 E HA 0.522 4.872 4.350 -0.000 0.000 0.271 76 E C -1.182 175.319 176.600 -0.164 0.000 0.919 76 E CA -0.652 55.496 56.400 -0.421 0.000 0.760 76 E CB 1.594 30.623 29.700 -1.119 0.000 1.106 76 E HN 0.311 nan 8.360 nan 0.000 0.408 77 L N 4.043 125.283 121.223 0.028 0.000 2.354 77 L HA 0.542 4.882 4.340 -0.000 0.000 0.269 77 L C -2.054 174.962 176.870 0.244 0.000 1.005 77 L CA -2.404 52.517 54.840 0.135 0.000 0.819 77 L CB 0.905 43.008 42.059 0.072 0.000 1.311 77 L HN 0.458 nan 8.230 nan 0.000 0.423 78 P HA 0.219 nan 4.420 nan 0.000 0.282 78 P C 0.959 178.407 177.300 0.247 0.000 1.249 78 P CA -0.467 62.736 63.100 0.171 0.000 0.806 78 P CB 1.659 33.427 31.700 0.112 0.000 0.984 79 V N 2.378 122.403 119.914 0.185 0.000 2.370 79 V HA -0.306 3.814 4.120 -0.000 0.000 0.252 79 V C 2.527 178.761 176.094 0.233 0.000 1.068 79 V CA 2.732 65.153 62.300 0.202 0.000 1.061 79 V CB -1.445 30.465 31.823 0.145 0.000 0.656 79 V HN 0.781 nan 8.190 nan 0.000 0.455 80 A N -0.611 122.320 122.820 0.184 0.000 2.121 80 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 80 A C 2.246 179.892 177.584 0.104 0.000 1.154 80 A CA 1.503 53.643 52.037 0.172 0.000 0.679 80 A CB -0.408 18.661 19.000 0.115 0.000 0.795 80 A HN 0.584 nan 8.150 nan 0.000 0.458 81 A N -2.299 120.559 122.820 0.062 0.000 2.132 81 A HA 0.134 4.454 4.320 -0.000 0.000 0.213 81 A C 1.342 178.728 177.584 -0.332 0.000 1.154 81 A CA 0.427 52.375 52.037 -0.149 0.000 0.753 81 A CB -0.496 18.372 19.000 -0.218 0.000 0.826 81 A HN 0.697 nan 8.150 nan 0.000 0.469 82 W N 0.040 121.336 121.300 -0.007 0.000 2.991 82 W HA 0.383 5.043 4.660 -0.000 0.000 0.391 82 W C 0.319 176.781 176.519 -0.094 0.000 1.054 82 W CA -0.314 57.006 57.345 -0.042 0.000 1.856 82 W CB 0.581 30.020 29.460 -0.035 0.000 1.132 82 W HN -0.013 nan 8.180 nan 0.000 0.601 83 R N -0.242 120.278 120.500 0.034 0.000 2.651 83 R HA 0.515 4.855 4.340 -0.000 0.000 0.278 83 R C -0.702 175.398 176.300 -0.333 0.000 1.010 83 R CA -0.664 55.322 56.100 -0.190 0.000 0.896 83 R CB 2.165 32.294 30.300 -0.286 0.000 1.211 83 R HN -0.298 nan 8.270 nan 0.000 0.456 84 S N 1.410 116.859 115.700 -0.418 0.000 2.501 84 S HA 0.553 5.023 4.470 -0.000 0.000 0.301 84 S C -1.323 172.984 174.600 -0.487 0.000 1.096 84 S CA -0.559 57.465 58.200 -0.293 0.000 1.063 84 S CB 0.816 63.935 63.200 -0.134 0.000 1.042 84 S HN 0.364 nan 8.310 nan 0.000 0.494 85 Y N 1.557 121.867 120.300 0.016 0.000 2.331 85 Y HA 0.578 5.128 4.550 0.000 0.000 0.334 85 Y C -0.414 175.504 175.900 0.030 0.000 0.960 85 Y CA -0.942 57.174 58.100 0.026 0.000 1.130 85 Y CB 1.161 39.637 38.460 0.027 0.000 1.164 85 Y HN 0.477 nan 8.280 nan 0.000 0.458 86 L N 4.333 125.651 121.223 0.160 0.000 2.317 86 L HA 0.579 4.919 4.340 -0.000 0.000 0.281 86 L C -1.015 175.927 176.870 0.121 0.000 1.024 86 L CA -0.318 54.591 54.840 0.115 0.000 0.810 86 L CB 1.182 43.291 42.059 0.082 0.000 1.240 86 L HN 0.652 nan 8.230 nan 0.000 0.427 87 N N 5.854 124.611 118.700 0.096 0.000 2.549 87 N HA 0.433 5.173 4.740 -0.000 0.000 0.281 87 N C -1.566 173.984 175.510 0.067 0.000 1.084 87 N CA -0.311 52.789 53.050 0.084 0.000 0.862 87 N CB 1.492 40.023 38.487 0.072 0.000 1.333 87 N HN 0.654 nan 8.380 nan 0.000 0.523 88 M N 1.542 121.184 119.600 0.070 0.000 2.364 88 M HA 0.375 4.855 4.480 -0.000 0.000 0.334 88 M C -0.606 175.736 176.300 0.069 0.000 1.107 88 M CA -0.434 54.902 55.300 0.060 0.000 0.988 88 M CB 2.211 34.843 32.600 0.054 0.000 1.673 88 M HN 0.135 nan 8.290 nan 0.000 0.441 89 E N 2.805 123.042 120.200 0.062 0.000 2.244 89 E HA 0.428 4.778 4.350 -0.000 0.000 0.260 89 E C -1.759 174.886 176.600 0.074 0.000 0.884 89 E CA -0.755 55.688 56.400 0.072 0.000 0.777 89 E CB 2.787 32.519 29.700 0.054 0.000 1.197 89 E HN 0.345 nan 8.360 nan 0.000 0.416 90 L N 2.940 124.229 121.223 0.110 0.000 2.316 90 L HA 0.387 4.727 4.340 -0.000 0.000 0.280 90 L C -0.835 176.117 176.870 0.137 0.000 1.006 90 L CA -0.058 54.846 54.840 0.108 0.000 0.836 90 L CB 1.628 43.743 42.059 0.093 0.000 1.221 90 L HN 0.339 nan 8.230 nan 0.000 0.418 91 T N 6.706 121.314 114.554 0.089 0.000 2.767 91 T HA 0.630 4.980 4.350 -0.000 0.000 0.284 91 T C -0.148 174.599 174.700 0.078 0.000 0.973 91 T CA -0.010 62.135 62.100 0.075 0.000 0.996 91 T CB 0.492 69.389 68.868 0.049 0.000 0.927 91 T HN 0.411 nan 8.240 nan 0.000 0.456 92 I N 5.162 125.781 120.570 0.082 0.000 2.478 92 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 92 I C -2.514 173.629 176.117 0.043 0.000 1.042 92 I CA -2.770 58.576 61.300 0.077 0.000 1.067 92 I CB 2.503 40.571 38.000 0.114 0.000 1.233 92 I HN 0.299 nan 8.210 nan 0.000 0.431 93 P HA 0.081 nan 4.420 nan 0.000 0.266 93 P C 1.164 178.416 177.300 -0.079 0.000 1.195 93 P CA -0.136 62.989 63.100 0.041 0.000 0.768 93 P CB 0.532 32.346 31.700 0.190 0.000 0.838 94 I N -1.891 118.493 120.570 -0.310 0.000 3.010 94 I HA -0.169 4.001 4.170 -0.000 0.000 0.271 94 I C 0.591 176.410 176.117 -0.496 0.000 1.293 94 I CA 1.483 62.526 61.300 -0.428 0.000 1.452 94 I CB -0.788 36.907 38.000 -0.509 0.000 1.082 94 I HN 0.134 nan 8.210 nan 0.000 0.484 95 F N 2.241 122.199 119.950 0.014 0.000 2.743 95 F HA 0.408 4.935 4.527 -0.000 0.000 0.297 95 F C 1.863 177.672 175.800 0.015 0.000 1.131 95 F CA -0.162 57.846 58.000 0.013 0.000 1.426 95 F CB -0.547 38.459 39.000 0.010 0.000 1.116 95 F HN 0.009 nan 8.300 nan 0.000 0.583 96 A N 1.408 124.302 122.820 0.124 0.000 2.491 96 A HA 0.360 4.680 4.320 -0.000 0.000 0.261 96 A C 0.853 178.475 177.584 0.064 0.000 1.101 96 A CA 0.012 52.105 52.037 0.093 0.000 0.772 96 A CB -0.606 18.438 19.000 0.073 0.000 1.043 96 A HN 0.323 nan 8.150 nan 0.000 0.501 97 T N 1.070 115.661 114.554 0.062 0.000 2.732 97 T HA 0.154 4.504 4.350 -0.000 0.000 0.287 97 T C 1.089 175.810 174.700 0.035 0.000 0.993 97 T CA -0.131 61.996 62.100 0.045 0.000 0.966 97 T CB 0.288 69.181 68.868 0.042 0.000 1.047 97 T HN 0.492 nan 8.240 nan 0.000 0.527 98 N N 0.321 119.038 118.700 0.028 0.000 2.166 98 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 98 N C 2.207 177.726 175.510 0.016 0.000 1.019 98 N CA 1.265 54.328 53.050 0.022 0.000 0.856 98 N CB -0.848 37.650 38.487 0.018 0.000 0.993 98 N HN 0.596 nan 8.380 nan 0.000 0.426 99 S N 0.764 116.474 115.700 0.017 0.000 2.368 99 S HA -0.104 4.366 4.470 -0.000 0.000 0.225 99 S C 1.213 175.821 174.600 0.013 0.000 1.030 99 S CA 1.037 59.245 58.200 0.012 0.000 0.999 99 S CB -0.250 62.958 63.200 0.014 0.000 0.844 99 S HN 0.338 nan 8.310 nan 0.000 0.459 100 D N 0.909 121.322 120.400 0.022 0.000 2.123 100 D HA -0.076 4.564 4.640 -0.000 0.000 0.196 100 D C 2.040 178.350 176.300 0.017 0.000 0.992 100 D CA 0.903 54.918 54.000 0.025 0.000 0.833 100 D CB -0.558 40.267 40.800 0.042 0.000 0.954 100 D HN 0.362 nan 8.370 nan 0.000 0.455 101 C N 0.927 120.237 119.300 0.017 0.000 2.422 101 C HA -0.061 4.399 4.460 -0.000 0.000 0.279 101 C C 2.487 177.467 174.990 -0.018 0.000 1.305 101 C CA 0.297 59.316 59.018 0.003 0.000 1.757 101 C CB -0.782 26.965 27.740 0.011 0.000 1.962 101 C HN 0.406 nan 8.230 nan 0.000 0.499 102 E N 0.445 120.638 120.200 -0.012 0.000 2.150 102 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 102 E C 1.988 178.575 176.600 -0.020 0.000 0.985 102 E CA 0.783 57.171 56.400 -0.020 0.000 0.814 102 E CB -0.204 29.489 29.700 -0.013 0.000 0.752 102 E HN 0.602 nan 8.360 nan 0.000 0.466 103 L N 0.869 122.085 121.223 -0.011 0.000 2.109 103 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 103 L C 2.078 178.940 176.870 -0.014 0.000 1.086 103 L CA 1.096 55.930 54.840 -0.010 0.000 0.760 103 L CB 0.015 42.073 42.059 -0.002 0.000 0.910 103 L HN 0.081 nan 8.230 nan 0.000 0.437 104 I N -1.569 118.992 120.570 -0.015 0.000 2.315 104 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 104 I C 2.245 178.340 176.117 -0.037 0.000 1.117 104 I CA 0.875 62.163 61.300 -0.020 0.000 1.404 104 I CB -0.271 37.718 38.000 -0.017 0.000 1.071 104 I HN 0.069 nan 8.210 nan 0.000 0.419 105 V N 0.888 120.772 119.914 -0.050 0.000 2.427 105 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 105 V C 2.389 178.456 176.094 -0.046 0.000 1.051 105 V CA 1.722 63.984 62.300 -0.063 0.000 1.048 105 V CB -0.648 31.130 31.823 -0.074 0.000 0.666 105 V HN 0.384 nan 8.190 nan 0.000 0.456 106 K N 0.288 120.668 120.400 -0.034 0.000 2.097 106 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 106 K C 2.322 178.909 176.600 -0.023 0.000 1.050 106 K CA 1.355 57.626 56.287 -0.027 0.000 0.938 106 K CB -0.378 32.110 32.500 -0.020 0.000 0.718 106 K HN 0.467 nan 8.250 nan 0.000 0.442 107 A N 1.399 124.207 122.820 -0.020 0.000 1.902 107 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 107 A C 2.118 179.691 177.584 -0.018 0.000 1.181 107 A CA 1.491 53.518 52.037 -0.016 0.000 0.623 107 A CB -0.439 18.554 19.000 -0.012 0.000 0.818 107 A HN 0.187 nan 8.150 nan 0.000 0.443 108 M N -1.113 118.472 119.600 -0.025 0.000 2.175 108 M HA -0.190 4.290 4.480 -0.000 0.000 0.264 108 M C 2.376 178.662 176.300 -0.024 0.000 1.063 108 M CA 1.485 56.770 55.300 -0.026 0.000 1.119 108 M CB -0.387 32.191 32.600 -0.038 0.000 1.377 108 M HN 0.498 nan 8.290 nan 0.000 0.415 109 Q N -0.191 119.592 119.800 -0.028 0.000 2.123 109 Q HA -0.063 4.277 4.340 -0.000 0.000 0.199 109 Q C 2.257 178.246 176.000 -0.018 0.000 0.966 109 Q CA 1.353 57.141 55.803 -0.025 0.000 0.845 109 Q CB -0.319 28.402 28.738 -0.029 0.000 0.907 109 Q HN 0.660 nan 8.270 nan 0.000 0.439 110 G N 1.203 109.993 108.800 -0.017 0.000 2.402 110 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 110 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 110 G C 1.404 176.297 174.900 -0.012 0.000 1.162 110 G CA 0.582 45.673 45.100 -0.014 0.000 0.777 110 G HN 0.256 nan 8.290 nan 0.000 0.539 111 L N 0.183 121.399 121.223 -0.012 0.000 2.043 111 L HA 0.011 4.351 4.340 -0.000 0.000 0.212 111 L C 2.242 179.107 176.870 -0.008 0.000 1.075 111 L CA 1.636 56.470 54.840 -0.009 0.000 0.752 111 L CB -0.167 41.887 42.059 -0.008 0.000 0.891 111 L HN 0.209 nan 8.230 nan 0.000 0.432 112 L N -0.937 120.281 121.223 -0.007 0.000 2.628 112 L HA 0.123 4.463 4.340 -0.000 0.000 0.229 112 L C 0.939 177.806 176.870 -0.005 0.000 1.137 112 L CA -0.246 54.592 54.840 -0.004 0.000 0.909 112 L CB -0.384 41.673 42.059 -0.002 0.000 1.137 112 L HN 0.109 nan 8.230 nan 0.000 0.470 113 K N 1.050 121.445 120.400 -0.008 0.000 2.414 113 K HA -0.025 4.295 4.320 -0.000 0.000 0.272 113 K C -0.210 176.387 176.600 -0.006 0.000 0.993 113 K CA -0.382 55.901 56.287 -0.007 0.000 0.964 113 K CB 0.546 33.041 32.500 -0.009 0.000 0.925 113 K HN -0.127 nan 8.250 nan 0.000 0.487 114 D N 1.871 122.269 120.400 -0.004 0.000 2.488 114 D HA 0.091 4.731 4.640 -0.000 0.000 0.238 114 D C 1.054 177.352 176.300 -0.004 0.000 1.138 114 D CA 1.828 55.827 54.000 -0.002 0.000 0.873 114 D CB 0.737 41.537 40.800 -0.001 0.000 1.183 114 D HN 0.772 nan 8.370 nan 0.000 0.458 115 G N 2.560 111.357 108.800 -0.004 0.000 2.241 115 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 115 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 115 G C 0.536 175.428 174.900 -0.013 0.000 0.998 115 G CA -0.200 44.896 45.100 -0.007 0.000 0.621 115 G HN 0.539 nan 8.290 nan 0.000 0.519 116 N N 1.819 120.511 118.700 -0.013 0.000 2.503 116 N HA 0.383 5.123 4.740 -0.000 0.000 0.267 116 N C -0.638 174.857 175.510 -0.024 0.000 1.214 116 N CA -1.235 51.804 53.050 -0.019 0.000 0.959 116 N CB 1.128 39.606 38.487 -0.016 0.000 1.142 116 N HN 0.107 nan 8.380 nan 0.000 0.455 117 P HA -0.207 nan 4.420 nan 0.000 0.215 117 P C 1.399 178.680 177.300 -0.033 0.000 1.163 117 P CA 1.390 64.460 63.100 -0.050 0.000 0.894 117 P CB 0.232 31.893 31.700 -0.066 0.000 0.791 118 I N 0.992 121.549 120.570 -0.021 0.000 2.099 118 I HA -0.162 4.008 4.170 -0.000 0.000 0.239 118 I C -0.191 175.926 176.117 0.000 0.000 1.066 118 I CA 2.321 63.616 61.300 -0.008 0.000 1.324 118 I CB -3.160 34.837 38.000 -0.004 0.000 1.037 118 I HN 0.094 nan 8.210 nan 0.000 0.401 119 P HA -0.067 nan 4.420 nan 0.000 0.222 119 P C 1.682 178.987 177.300 0.009 0.000 1.147 119 P CA 1.286 64.390 63.100 0.006 0.000 0.790 119 P CB 0.016 31.718 31.700 0.004 0.000 0.780 120 S N 0.146 115.849 115.700 0.004 0.000 2.414 120 S HA 0.040 4.510 4.470 -0.000 0.000 0.227 120 S C 2.217 176.833 174.600 0.027 0.000 1.022 120 S CA 1.004 59.211 58.200 0.011 0.000 0.958 120 S CB -0.722 62.478 63.200 -0.001 0.000 0.797 120 S HN 0.187 nan 8.310 nan 0.000 0.493 121 A N 1.926 124.760 122.820 0.023 0.000 1.855 121 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 121 A C 2.048 179.659 177.584 0.046 0.000 1.191 121 A CA 1.100 53.166 52.037 0.048 0.000 0.613 121 A CB -0.768 18.252 19.000 0.033 0.000 0.829 121 A HN 0.442 nan 8.150 nan 0.000 0.442 122 I N -0.022 120.567 120.570 0.030 0.000 2.163 122 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 122 I C 2.915 179.046 176.117 0.024 0.000 1.085 122 I CA 1.291 62.607 61.300 0.026 0.000 1.347 122 I CB -0.379 37.634 38.000 0.021 0.000 1.044 122 I HN 0.353 nan 8.210 nan 0.000 0.408 123 A N 0.396 123.230 122.820 0.024 0.000 2.070 123 A HA 0.018 4.338 4.320 -0.000 0.000 0.220 123 A C 2.138 179.736 177.584 0.024 0.000 1.159 123 A CA 1.639 53.690 52.037 0.022 0.000 0.656 123 A CB -0.522 18.490 19.000 0.021 0.000 0.800 123 A HN 0.460 nan 8.150 nan 0.000 0.453 124 A N -1.226 121.614 122.820 0.034 0.000 2.460 124 A HA 0.354 4.674 4.320 -0.000 0.000 0.258 124 A C 0.633 178.235 177.584 0.031 0.000 1.300 124 A CA 0.046 52.105 52.037 0.037 0.000 0.913 124 A CB -0.348 18.689 19.000 0.060 0.000 1.031 124 A HN 0.379 nan 8.150 nan 0.000 0.512 125 N N 0.090 118.804 118.700 0.024 0.000 2.727 125 N HA -0.133 4.607 4.740 -0.000 0.000 0.249 125 N C -0.355 175.170 175.510 0.026 0.000 1.048 125 N CA 1.291 54.351 53.050 0.016 0.000 0.714 125 N CB -1.162 37.325 38.487 0.001 0.000 0.959 125 N HN 0.495 nan 8.380 nan 0.000 0.544 126 S N -1.882 113.849 115.700 0.052 0.000 2.745 126 S HA 0.886 5.356 4.470 -0.000 0.000 0.306 126 S C 0.853 175.510 174.600 0.094 0.000 1.137 126 S CA -0.176 58.073 58.200 0.082 0.000 0.900 126 S CB 2.348 65.644 63.200 0.159 0.000 1.176 126 S HN 0.381 nan 8.310 nan 0.000 0.520 127 G N -0.049 108.832 108.800 0.134 0.000 2.990 127 G HA2 0.647 4.607 3.960 -0.000 0.000 0.208 127 G HA3 0.647 4.607 3.960 -0.000 0.000 0.208 127 G C -1.003 173.995 174.900 0.165 0.000 1.334 127 G CA -0.536 44.633 45.100 0.115 0.000 1.024 127 G HN 0.491 nan 8.290 nan 0.000 0.574 128 I N 0.524 121.160 120.570 0.110 0.000 2.428 128 I HA 0.527 4.697 4.170 -0.000 0.000 0.296 128 I C -0.349 175.840 176.117 0.120 0.000 0.985 128 I CA -0.580 60.736 61.300 0.026 0.000 1.260 128 I CB 0.737 38.725 38.000 -0.020 0.000 1.389 128 I HN 0.696 nan 8.210 nan 0.000 0.484 129 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