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 1zdi_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 0.000 177.604 177.584 0.034 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.022 19.000 0.036 0.000 0.831 2 S N 0.029 115.757 115.700 0.047 0.000 2.905 2 S HA 0.041 4.511 4.470 -0.000 0.000 0.292 2 S C -0.377 174.274 174.600 0.085 0.000 0.459 2 S CA 0.434 58.667 58.200 0.055 0.000 0.606 2 S CB -1.519 61.701 63.200 0.035 0.000 0.856 2 S HN 1.523 nan 8.310 nan 0.000 0.665 3 N N 2.823 121.595 118.700 0.121 0.000 2.236 3 N HA 0.090 4.830 4.740 -0.000 0.000 0.196 3 N C 0.153 175.853 175.510 0.316 0.000 1.114 3 N CA -0.397 52.752 53.050 0.166 0.000 0.859 3 N CB 0.195 38.764 38.487 0.137 0.000 0.982 3 N HN 0.426 nan 8.380 nan 0.000 0.493 4 F N 4.166 124.137 119.950 0.035 0.000 2.678 4 F HA 0.181 4.708 4.527 -0.000 0.000 0.358 4 F C 0.359 176.195 175.800 0.061 0.000 1.256 4 F CA -0.724 57.267 58.000 -0.015 0.000 1.278 4 F CB -1.116 37.694 39.000 -0.316 0.000 1.681 4 F HN -0.006 nan 8.300 nan 0.000 0.661 5 T N 0.289 115.061 114.554 0.363 0.000 2.907 5 T HA 0.333 4.683 4.350 -0.000 0.000 0.290 5 T C -0.417 174.584 174.700 0.501 0.000 1.066 5 T CA -0.994 61.246 62.100 0.232 0.000 1.012 5 T CB 1.796 70.761 68.868 0.162 0.000 1.184 5 T HN 0.391 nan 8.240 nan 0.000 0.522 6 Q N 0.570 120.545 119.800 0.293 0.000 2.392 6 Q HA 0.473 4.813 4.340 -0.000 0.000 0.262 6 Q C -1.197 174.998 176.000 0.325 0.000 1.003 6 Q CA -0.358 55.615 55.803 0.284 0.000 0.888 6 Q CB 0.173 28.974 28.738 0.105 0.000 1.260 6 Q HN 0.665 nan 8.270 nan 0.000 0.435 7 F N -0.439 119.516 119.950 0.009 0.000 2.711 7 F HA 0.543 5.070 4.527 -0.000 0.000 0.313 7 F C -1.761 173.987 175.800 -0.088 0.000 1.141 7 F CA -1.322 56.643 58.000 -0.058 0.000 0.941 7 F CB 0.680 39.613 39.000 -0.112 0.000 1.349 7 F HN 0.133 nan 8.300 nan 0.000 0.464 8 V N 3.361 123.293 119.914 0.029 0.000 2.408 8 V HA 0.141 4.261 4.120 -0.000 0.000 0.267 8 V C 0.601 176.629 176.094 -0.111 0.000 1.047 8 V CA -0.136 62.101 62.300 -0.106 0.000 0.937 8 V CB 0.704 32.505 31.823 -0.038 0.000 0.999 8 V HN 0.898 nan 8.190 nan 0.000 0.472 9 L N 6.535 127.566 121.223 -0.321 0.000 2.084 9 L HA 0.224 4.563 4.340 -0.000 0.000 0.202 9 L C 0.808 177.590 176.870 -0.147 0.000 1.074 9 L CA 1.746 56.441 54.840 -0.242 0.000 0.757 9 L CB 0.447 42.274 42.059 -0.388 0.000 0.918 9 L HN 0.436 nan 8.230 nan 0.000 0.444 10 V N 1.453 121.233 119.914 -0.224 0.000 2.313 10 V HA 0.269 4.389 4.120 -0.000 0.000 0.278 10 V C -0.877 175.152 176.094 -0.109 0.000 1.017 10 V CA -0.923 61.289 62.300 -0.147 0.000 0.823 10 V CB 0.931 32.641 31.823 -0.188 0.000 1.010 10 V HN 0.130 nan 8.190 nan 0.000 0.443 11 D N 4.254 124.619 120.400 -0.058 0.000 2.339 11 D HA 0.148 4.788 4.640 -0.000 0.000 0.241 11 D C 0.331 176.612 176.300 -0.032 0.000 1.183 11 D CA 0.019 53.994 54.000 -0.042 0.000 0.859 11 D CB 0.775 41.561 40.800 -0.022 0.000 1.067 11 D HN 0.412 nan 8.370 nan 0.000 0.484 12 N N 2.358 121.038 118.700 -0.034 0.000 2.380 12 N HA 0.201 4.941 4.740 -0.000 0.000 0.255 12 N C 0.645 176.145 175.510 -0.017 0.000 1.158 12 N CA 0.048 53.085 53.050 -0.022 0.000 0.878 12 N CB 0.768 39.241 38.487 -0.022 0.000 1.138 12 N HN 0.671 nan 8.380 nan 0.000 0.509 13 G N 0.254 109.044 108.800 -0.016 0.000 2.272 13 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.280 13 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.280 13 G C 1.045 175.937 174.900 -0.013 0.000 1.067 13 G CA 0.619 45.711 45.100 -0.012 0.000 0.902 13 G HN 0.696 nan 8.290 nan 0.000 0.500 14 G N -1.890 106.899 108.800 -0.018 0.000 2.417 14 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.233 14 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.233 14 G C 0.596 175.485 174.900 -0.019 0.000 1.103 14 G CA 0.859 45.948 45.100 -0.018 0.000 0.647 14 G HN 1.711 nan 8.290 nan 0.000 0.512 15 T N 1.468 116.012 114.554 -0.016 0.000 2.781 15 T HA 0.560 4.910 4.350 -0.000 0.000 0.305 15 T C 0.969 175.658 174.700 -0.018 0.000 1.001 15 T CA 1.271 63.362 62.100 -0.015 0.000 0.950 15 T CB 0.544 69.406 68.868 -0.010 0.000 0.955 15 T HN 2.043 nan 8.240 nan 0.000 0.471 16 G N 3.988 112.774 108.800 -0.023 0.000 2.204 16 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.244 16 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.244 16 G C -0.306 174.566 174.900 -0.047 0.000 1.062 16 G CA -0.662 44.422 45.100 -0.027 0.000 0.798 16 G HN 0.640 nan 8.290 nan 0.000 0.496 17 D N -0.799 119.565 120.400 -0.059 0.000 2.344 17 D HA 0.484 5.124 4.640 -0.000 0.000 0.244 17 D C 0.580 176.800 176.300 -0.134 0.000 1.134 17 D CA -0.122 53.826 54.000 -0.087 0.000 0.930 17 D CB 1.756 42.512 40.800 -0.074 0.000 1.175 17 D HN 0.111 nan 8.370 nan 0.000 0.437 18 V N 1.805 121.589 119.914 -0.217 0.000 2.347 18 V HA 0.257 4.377 4.120 -0.000 0.000 0.280 18 V C 0.480 176.384 176.094 -0.317 0.000 1.021 18 V CA -0.358 61.745 62.300 -0.328 0.000 0.847 18 V CB 1.537 32.956 31.823 -0.674 0.000 0.990 18 V HN 0.465 nan 8.190 nan 0.000 0.444 19 T N 4.499 118.908 114.554 -0.242 0.000 2.902 19 T HA 0.598 4.948 4.350 -0.000 0.000 0.283 19 T C -0.587 173.959 174.700 -0.256 0.000 1.009 19 T CA -0.243 61.718 62.100 -0.233 0.000 1.051 19 T CB 1.806 70.594 68.868 -0.134 0.000 0.999 19 T HN 0.356 nan 8.240 nan 0.000 0.474 20 V N 2.236 121.942 119.914 -0.347 0.000 2.588 20 V HA 0.801 4.921 4.120 -0.000 0.000 0.304 20 V C -0.511 175.544 176.094 -0.065 0.000 1.042 20 V CA -0.550 61.592 62.300 -0.263 0.000 0.877 20 V CB 1.581 33.100 31.823 -0.506 0.000 0.996 20 V HN 1.077 nan 8.190 nan 0.000 0.425 21 A N 7.145 130.027 122.820 0.104 0.000 2.380 21 A HA 0.968 5.288 4.320 -0.000 0.000 0.315 21 A C -2.925 174.732 177.584 0.122 0.000 1.101 21 A CA -2.082 50.049 52.037 0.158 0.000 0.771 21 A CB 1.772 20.787 19.000 0.026 0.000 1.287 21 A HN 0.628 nan 8.150 nan 0.000 0.436 22 P HA 0.009 nan 4.420 nan 0.000 0.261 22 P C 0.546 177.699 177.300 -0.245 0.000 1.173 22 P CA 0.944 63.674 63.100 -0.616 0.000 0.760 22 P CB 0.710 31.634 31.700 -1.293 0.000 0.783 23 S N 0.734 116.391 115.700 -0.072 0.000 2.744 23 S HA 0.247 4.717 4.470 -0.000 0.000 0.265 23 S C 0.268 174.914 174.600 0.077 0.000 1.065 23 S CA -0.207 58.003 58.200 0.016 0.000 1.191 23 S CB 0.012 63.250 63.200 0.063 0.000 1.150 23 S HN 0.434 nan 8.310 nan 0.000 0.646 24 N N -0.399 118.397 118.700 0.160 0.000 2.935 24 N HA 0.441 5.181 4.740 -0.000 0.000 0.248 24 N C -2.165 173.541 175.510 0.327 0.000 1.276 24 N CA -0.562 52.601 53.050 0.189 0.000 0.906 24 N CB 1.370 39.935 38.487 0.130 0.000 1.564 24 N HN 0.068 nan 8.380 nan 0.000 0.500 25 F N 1.148 121.127 119.950 0.048 0.000 2.790 25 F HA 0.550 5.077 4.527 0.000 0.000 0.347 25 F C -0.093 175.689 175.800 -0.030 0.000 1.252 25 F CA -0.347 57.642 58.000 -0.018 0.000 1.109 25 F CB 0.145 39.166 39.000 0.034 0.000 1.205 25 F HN 0.566 nan 8.300 nan 0.000 0.510 26 A N 1.161 123.968 122.820 -0.022 0.000 2.492 26 A HA 0.261 4.581 4.320 -0.000 0.000 0.254 26 A C 1.054 178.522 177.584 -0.192 0.000 1.091 26 A CA 0.559 52.546 52.037 -0.083 0.000 0.768 26 A CB -0.215 18.770 19.000 -0.025 0.000 1.028 26 A HN 0.542 nan 8.150 nan 0.000 0.498 27 N N 1.031 119.599 118.700 -0.221 0.000 2.776 27 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 27 N C 0.990 176.290 175.510 -0.349 0.000 1.111 27 N CA 1.738 54.650 53.050 -0.231 0.000 0.711 27 N CB -1.215 37.184 38.487 -0.146 0.000 1.065 27 N HN 2.032 nan 8.380 nan 0.000 0.556 28 G N -1.605 106.808 108.800 -0.645 0.000 2.212 28 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.266 28 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.266 28 G C 0.124 174.650 174.900 -0.625 0.000 0.978 28 G CA 0.494 45.127 45.100 -0.779 0.000 0.632 28 G HN 0.438 nan 8.290 nan 0.000 0.537 29 V N 1.918 121.571 119.914 -0.435 0.000 2.372 29 V HA 0.633 4.753 4.120 -0.000 0.000 0.261 29 V C 0.994 177.003 176.094 -0.141 0.000 1.055 29 V CA -0.200 61.980 62.300 -0.199 0.000 0.930 29 V CB 0.722 32.491 31.823 -0.091 0.000 1.031 29 V HN 0.969 nan 8.190 nan 0.000 0.479 30 A N 4.926 127.699 122.820 -0.079 0.000 2.440 30 A HA 0.519 4.839 4.320 -0.000 0.000 0.251 30 A C 0.168 177.732 177.584 -0.033 0.000 1.089 30 A CA -0.160 51.760 52.037 -0.196 0.000 0.779 30 A CB 0.339 18.895 19.000 -0.740 0.000 1.022 30 A HN 0.860 nan 8.150 nan 0.000 0.492 31 E N 2.325 122.561 120.200 0.059 0.000 2.288 31 E HA 0.505 4.855 4.350 -0.000 0.000 0.268 31 E C -1.713 175.050 176.600 0.271 0.000 0.885 31 E CA -0.611 55.938 56.400 0.249 0.000 0.767 31 E CB 1.269 31.093 29.700 0.206 0.000 1.220 31 E HN 0.743 nan 8.360 nan 0.000 0.427 32 W N 5.550 127.016 121.300 0.277 0.000 2.900 32 W HA 0.449 5.109 4.660 -0.000 0.000 0.336 32 W C -0.487 176.093 176.519 0.103 0.000 1.064 32 W CA -0.717 56.744 57.345 0.194 0.000 1.237 32 W CB 1.567 31.160 29.460 0.220 0.000 1.391 32 W HN 0.485 nan 8.180 nan 0.000 0.468 33 I N 0.103 120.830 120.570 0.261 0.000 2.934 33 I HA 0.655 4.825 4.170 -0.000 0.000 0.306 33 I C 0.345 176.524 176.117 0.103 0.000 1.110 33 I CA -0.808 60.593 61.300 0.168 0.000 1.019 33 I CB 1.907 39.985 38.000 0.130 0.000 1.227 33 I HN 0.191 nan 8.210 nan 0.000 0.434 34 S N 2.008 117.766 115.700 0.098 0.000 2.655 34 S HA 0.267 4.737 4.470 -0.000 0.000 0.265 34 S C 0.397 175.028 174.600 0.051 0.000 1.240 34 S CA -0.595 57.637 58.200 0.054 0.000 0.986 34 S CB 1.310 64.569 63.200 0.098 0.000 0.985 34 S HN 0.709 nan 8.310 nan 0.000 0.562 35 S N 2.048 117.764 115.700 0.026 0.000 3.919 35 S HA 0.302 4.772 4.470 -0.000 0.000 0.245 35 S C -0.460 174.156 174.600 0.027 0.000 1.344 35 S CA -0.536 57.676 58.200 0.020 0.000 0.896 35 S CB -1.952 61.250 63.200 0.003 0.000 1.557 35 S HN 0.638 nan 8.310 nan 0.000 0.468 36 N N 0.201 118.921 118.700 0.033 0.000 3.243 36 N HA 0.254 4.994 4.740 -0.000 0.000 0.280 36 N C -1.056 174.463 175.510 0.015 0.000 1.545 36 N CA -0.640 52.425 53.050 0.024 0.000 0.854 36 N CB 1.551 40.061 38.487 0.038 0.000 1.612 36 N HN 0.482 nan 8.380 nan 0.000 0.577 37 S N -0.180 115.519 115.700 -0.001 0.000 2.585 37 S HA 0.225 4.695 4.470 -0.000 0.000 0.273 37 S C 1.069 175.670 174.600 0.001 0.000 1.339 37 S CA -0.364 57.832 58.200 -0.007 0.000 1.028 37 S CB 1.089 64.273 63.200 -0.026 0.000 0.906 37 S HN 0.465 nan 8.310 nan 0.000 0.528 38 R N 1.006 121.512 120.500 0.009 0.000 2.241 38 R HA -0.065 4.275 4.340 -0.000 0.000 0.224 38 R C 2.300 178.606 176.300 0.010 0.000 1.101 38 R CA 1.247 57.360 56.100 0.020 0.000 0.995 38 R CB -0.602 29.718 30.300 0.032 0.000 0.870 38 R HN 0.904 nan 8.270 nan 0.000 0.463 39 S N 0.184 115.878 115.700 -0.010 0.000 2.436 39 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 39 S C 1.585 176.154 174.600 -0.051 0.000 1.014 39 S CA 0.487 58.672 58.200 -0.025 0.000 0.950 39 S CB 0.192 63.365 63.200 -0.046 0.000 0.784 39 S HN 0.338 nan 8.310 nan 0.000 0.504 40 Q N 0.509 120.275 119.800 -0.057 0.000 2.217 40 Q HA 0.500 4.840 4.340 -0.000 0.000 0.217 40 Q C 0.342 176.304 176.000 -0.064 0.000 0.844 40 Q CA -0.063 55.696 55.803 -0.075 0.000 0.957 40 Q CB 0.876 29.566 28.738 -0.079 0.000 1.127 40 Q HN 0.641 nan 8.270 nan 0.000 0.503 41 A N 0.425 123.229 122.820 -0.027 0.000 2.351 41 A HA 0.312 4.632 4.320 -0.000 0.000 0.257 41 A C -1.008 176.568 177.584 -0.013 0.000 1.087 41 A CA -0.111 51.943 52.037 0.028 0.000 0.798 41 A CB 0.170 19.204 19.000 0.058 0.000 1.033 41 A HN 0.207 nan 8.150 nan 0.000 0.488 42 Y N 0.583 120.879 120.300 -0.007 0.000 2.313 42 Y HA 0.471 5.021 4.550 -0.000 0.000 0.332 42 Y C 0.590 176.500 175.900 0.017 0.000 1.071 42 Y CA 0.570 58.662 58.100 -0.013 0.000 1.169 42 Y CB 1.323 39.758 38.460 -0.041 0.000 1.192 42 Y HN 0.687 nan 8.280 nan 0.000 0.487 43 K N 2.481 122.981 120.400 0.167 0.000 2.427 43 K HA 0.787 5.107 4.320 -0.000 0.000 0.252 43 K C -2.107 174.616 176.600 0.205 0.000 0.931 43 K CA -0.673 55.722 56.287 0.181 0.000 0.793 43 K CB 1.544 34.132 32.500 0.147 0.000 1.211 43 K HN 0.462 nan 8.250 nan 0.000 0.426 44 V N 2.593 122.680 119.914 0.288 0.000 2.638 44 V HA 0.500 4.620 4.120 -0.000 0.000 0.306 44 V C -0.636 175.752 176.094 0.490 0.000 1.052 44 V CA -0.732 61.765 62.300 0.328 0.000 0.885 44 V CB 1.778 33.758 31.823 0.262 0.000 0.999 44 V HN 1.005 nan 8.190 nan 0.000 0.424 45 T N 0.319 115.104 114.554 0.386 0.000 2.906 45 T HA 0.770 5.120 4.350 -0.000 0.000 0.295 45 T C -0.869 174.035 174.700 0.341 0.000 1.061 45 T CA -0.765 61.559 62.100 0.375 0.000 1.000 45 T CB 1.801 70.808 68.868 0.232 0.000 1.103 45 T HN 0.922 nan 8.240 nan 0.000 0.486 46 C N 2.430 121.926 119.300 0.326 0.000 2.985 46 C HA 0.912 5.372 4.460 -0.000 0.000 0.332 46 C C -1.086 174.005 174.990 0.168 0.000 1.164 46 C CA 0.127 59.309 59.018 0.274 0.000 1.347 46 C CB 0.703 28.671 27.740 0.380 0.000 1.764 46 C HN 1.511 nan 8.230 nan 0.000 0.489 47 S N 3.594 119.372 115.700 0.129 0.000 2.547 47 S HA 0.843 5.313 4.470 -0.000 0.000 0.270 47 S C -1.362 173.210 174.600 -0.046 0.000 1.150 47 S CA -0.609 57.605 58.200 0.024 0.000 0.850 47 S CB 1.086 64.271 63.200 -0.026 0.000 1.118 47 S HN 1.321 nan 8.310 nan 0.000 0.461 48 V N 1.153 120.964 119.914 -0.171 0.000 2.864 48 V HA 0.931 5.051 4.120 -0.000 0.000 0.314 48 V C -0.152 175.793 176.094 -0.248 0.000 1.073 48 V CA -0.990 61.074 62.300 -0.394 0.000 0.956 48 V CB 1.455 32.913 31.823 -0.609 0.000 1.023 48 V HN 1.272 nan 8.190 nan 0.000 0.435 49 R N 1.752 122.108 120.500 -0.239 0.000 2.692 49 R HA 0.580 4.920 4.340 -0.000 0.000 0.269 49 R C -1.375 174.838 176.300 -0.145 0.000 1.030 49 R CA -0.927 55.080 56.100 -0.155 0.000 0.882 49 R CB 1.990 32.224 30.300 -0.109 0.000 1.250 49 R HN 0.633 nan 8.270 nan 0.000 0.465 50 Q N 1.355 121.089 119.800 -0.110 0.000 2.377 50 Q HA 0.170 4.510 4.340 -0.000 0.000 0.249 50 Q C 0.262 176.220 176.000 -0.071 0.000 1.005 50 Q CA -0.035 55.712 55.803 -0.093 0.000 0.912 50 Q CB 1.354 30.043 28.738 -0.083 0.000 1.223 50 Q HN 0.813 nan 8.270 nan 0.000 0.459 51 S N 2.036 117.699 115.700 -0.062 0.000 2.383 51 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 51 S C 0.834 175.413 174.600 -0.035 0.000 1.026 51 S CA 0.755 58.929 58.200 -0.043 0.000 0.981 51 S CB -0.120 63.061 63.200 -0.031 0.000 0.818 51 S HN 0.672 nan 8.310 nan 0.000 0.472 52 S N -0.715 114.962 115.700 -0.037 0.000 2.752 52 S HA 0.786 5.256 4.470 -0.000 0.000 0.284 52 S C 0.757 175.333 174.600 -0.040 0.000 1.189 52 S CA -0.356 57.826 58.200 -0.030 0.000 0.835 52 S CB 0.783 63.972 63.200 -0.017 0.000 1.192 52 S HN 0.519 nan 8.310 nan 0.000 0.506 53 A N -0.135 122.666 122.820 -0.031 0.000 2.070 53 A HA 0.036 4.356 4.320 -0.000 0.000 0.220 53 A C 1.939 179.485 177.584 -0.064 0.000 1.159 53 A CA 1.838 53.851 52.037 -0.039 0.000 0.656 53 A CB -0.871 18.117 19.000 -0.019 0.000 0.800 53 A HN 0.716 nan 8.150 nan 0.000 0.453 54 Q N -0.767 119.001 119.800 -0.053 0.000 2.317 54 Q HA 0.189 4.529 4.340 -0.000 0.000 0.220 54 Q C -0.591 175.346 176.000 -0.105 0.000 0.873 54 Q CA 0.125 55.879 55.803 -0.083 0.000 0.936 54 Q CB 0.511 29.255 28.738 0.010 0.000 1.105 54 Q HN 0.581 nan 8.270 nan 0.000 0.520 55 N N -0.151 118.506 118.700 -0.072 0.000 2.265 55 N HA 0.410 5.150 4.740 -0.000 0.000 0.300 55 N C -1.130 174.339 175.510 -0.067 0.000 1.148 55 N CA -0.520 52.496 53.050 -0.057 0.000 0.772 55 N CB 1.687 40.162 38.487 -0.020 0.000 1.434 55 N HN -0.045 nan 8.380 nan 0.000 0.481 56 R N 0.718 121.181 120.500 -0.060 0.000 2.732 56 R HA 0.487 4.827 4.340 -0.000 0.000 0.278 56 R C -0.532 175.729 176.300 -0.065 0.000 0.976 56 R CA -0.651 55.394 56.100 -0.092 0.000 0.963 56 R CB 1.988 32.224 30.300 -0.106 0.000 1.150 56 R HN 0.347 nan 8.270 nan 0.000 0.478 57 K N 2.365 122.692 120.400 -0.122 0.000 2.507 57 K HA 0.287 4.607 4.320 -0.000 0.000 0.251 57 K C -1.641 174.889 176.600 -0.118 0.000 0.943 57 K CA -0.595 55.663 56.287 -0.049 0.000 0.794 57 K CB 1.626 34.109 32.500 -0.028 0.000 1.188 57 K HN 0.455 nan 8.250 nan 0.000 0.428 58 Y N 0.742 121.045 120.300 0.006 0.000 2.330 58 Y HA 0.254 4.804 4.550 -0.000 0.000 0.336 58 Y C 0.407 176.320 175.900 0.022 0.000 1.036 58 Y CA -0.173 57.937 58.100 0.016 0.000 1.125 58 Y CB 2.096 40.568 38.460 0.019 0.000 1.194 58 Y HN 0.314 nan 8.280 nan 0.000 0.469 59 T N 5.683 120.333 114.554 0.160 0.000 2.791 59 T HA 0.592 4.942 4.350 -0.000 0.000 0.288 59 T C -0.575 174.210 174.700 0.142 0.000 0.999 59 T CA -0.467 61.703 62.100 0.117 0.000 0.952 59 T CB 0.145 69.054 68.868 0.068 0.000 0.938 59 T HN 0.348 nan 8.240 nan 0.000 0.444 60 I N 3.527 124.177 120.570 0.133 0.000 2.436 60 I HA 0.455 4.625 4.170 -0.000 0.000 0.289 60 I C -0.047 176.146 176.117 0.126 0.000 1.010 60 I CA -0.768 60.615 61.300 0.139 0.000 1.098 60 I CB 1.695 39.761 38.000 0.110 0.000 1.266 60 I HN 0.263 nan 8.210 nan 0.000 0.434 61 K N 5.425 125.913 120.400 0.147 0.000 2.316 61 K HA 0.821 5.141 4.320 -0.000 0.000 0.251 61 K C -1.398 175.296 176.600 0.157 0.000 0.934 61 K CA -0.898 55.476 56.287 0.145 0.000 0.802 61 K CB 3.187 35.776 32.500 0.147 0.000 1.171 61 K HN 0.241 nan 8.250 nan 0.000 0.426 62 V N 1.945 121.944 119.914 0.142 0.000 2.709 62 V HA 0.296 4.416 4.120 -0.000 0.000 0.308 62 V C -0.803 175.346 176.094 0.092 0.000 1.062 62 V CA -0.896 61.480 62.300 0.126 0.000 0.901 62 V CB 1.979 33.866 31.823 0.106 0.000 1.003 62 V HN 0.740 nan 8.190 nan 0.000 0.425 63 E N 2.707 122.936 120.200 0.049 0.000 2.176 63 E HA 0.667 5.017 4.350 -0.000 0.000 0.267 63 E C -1.495 175.008 176.600 -0.162 0.000 0.893 63 E CA -0.582 55.758 56.400 -0.100 0.000 0.761 63 E CB 2.633 32.286 29.700 -0.079 0.000 1.133 63 E HN 0.442 nan 8.360 nan 0.000 0.409 64 V N 4.777 124.536 119.914 -0.258 0.000 2.487 64 V HA 0.375 4.495 4.120 -0.000 0.000 0.298 64 V C -2.162 173.711 176.094 -0.367 0.000 1.028 64 V CA -1.960 60.137 62.300 -0.338 0.000 0.860 64 V CB 1.668 33.392 31.823 -0.164 0.000 0.991 64 V HN 0.599 nan 8.190 nan 0.000 0.427 65 P HA 0.202 nan 4.420 nan 0.000 0.278 65 P C -0.948 176.289 177.300 -0.105 0.000 1.238 65 P CA -0.624 62.324 63.100 -0.252 0.000 0.794 65 P CB 1.210 32.740 31.700 -0.284 0.000 0.955 66 K N 2.348 122.784 120.400 0.060 0.000 2.316 66 K HA 0.188 4.508 4.320 -0.000 0.000 0.289 66 K C 0.442 177.172 176.600 0.216 0.000 1.070 66 K CA -0.392 55.958 56.287 0.104 0.000 0.928 66 K CB 0.365 32.902 32.500 0.061 0.000 1.039 66 K HN 0.130 nan 8.250 nan 0.000 0.480 67 V N 3.563 123.549 119.914 0.121 0.000 2.825 67 V HA 0.045 4.165 4.120 -0.000 0.000 0.246 67 V C 0.734 176.920 176.094 0.152 0.000 1.068 67 V CA 0.776 63.153 62.300 0.128 0.000 1.088 67 V CB 0.028 31.901 31.823 0.084 0.000 0.733 67 V HN 0.893 nan 8.190 nan 0.000 0.468 68 A N 1.031 123.920 122.820 0.116 0.000 2.522 68 A HA 0.373 4.693 4.320 -0.000 0.000 0.256 68 A C 1.327 179.012 177.584 0.168 0.000 1.086 68 A CA 0.868 52.963 52.037 0.097 0.000 0.763 68 A CB -0.636 18.387 19.000 0.038 0.000 1.024 68 A HN 1.393 nan 8.150 nan 0.000 0.502 69 T N -0.778 113.872 114.554 0.160 0.000 6.386 69 T HA -0.290 4.060 4.350 -0.000 0.000 0.278 69 T C 0.291 175.152 174.700 0.268 0.000 2.163 69 T CA 1.501 63.721 62.100 0.200 0.000 3.541 69 T CB -2.449 66.536 68.868 0.194 0.000 1.383 69 T HN 1.548 nan 8.240 nan 0.000 1.186 70 Q N 1.038 120.981 119.800 0.238 0.000 2.361 70 Q HA 0.370 4.710 4.340 -0.000 0.000 0.276 70 Q C -0.796 175.169 176.000 -0.059 0.000 1.022 70 Q CA 0.605 56.423 55.803 0.026 0.000 0.898 70 Q CB 0.564 29.330 28.738 0.047 0.000 1.246 70 Q HN 0.530 nan 8.270 nan 0.000 0.410 71 T N 4.027 118.476 114.554 -0.175 0.000 2.821 71 T HA 0.266 4.616 4.350 -0.000 0.000 0.307 71 T C -0.538 174.086 174.700 -0.127 0.000 1.034 71 T CA -0.595 61.435 62.100 -0.117 0.000 0.953 71 T CB 0.908 69.700 68.868 -0.126 0.000 0.968 71 T HN 0.470 nan 8.240 nan 0.000 0.462 72 V N 3.538 123.407 119.914 -0.076 0.000 2.509 72 V HA 0.322 4.442 4.120 -0.000 0.000 0.297 72 V C 1.627 177.681 176.094 -0.066 0.000 1.014 72 V CA 1.205 63.467 62.300 -0.064 0.000 1.127 72 V CB -0.107 31.696 31.823 -0.033 0.000 0.925 72 V HN 1.234 nan 8.190 nan 0.000 0.480 73 G N 3.598 112.353 108.800 -0.075 0.000 2.176 73 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.253 73 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.253 73 G C 0.569 175.420 174.900 -0.083 0.000 0.979 73 G CA 0.019 45.080 45.100 -0.066 0.000 0.641 73 G HN 1.331 nan 8.290 nan 0.000 0.530 74 G N -1.042 107.688 108.800 -0.116 0.000 2.580 74 G HA2 0.568 4.528 3.960 -0.000 0.000 0.278 74 G HA3 0.568 4.528 3.960 -0.000 0.000 0.278 74 G C -0.028 174.780 174.900 -0.153 0.000 1.212 74 G CA 0.153 45.176 45.100 -0.128 0.000 0.939 74 G HN 0.932 nan 8.290 nan 0.000 0.513 75 V N 1.089 120.922 119.914 -0.133 0.000 2.334 75 V HA 0.256 4.376 4.120 -0.000 0.000 0.267 75 V C -0.236 175.753 176.094 -0.175 0.000 1.040 75 V CA -0.260 61.965 62.300 -0.126 0.000 0.866 75 V CB 0.645 32.426 31.823 -0.071 0.000 1.019 75 V HN 0.712 nan 8.190 nan 0.000 0.468 76 E N 5.711 125.746 120.200 -0.274 0.000 2.114 76 E HA 0.534 4.884 4.350 -0.000 0.000 0.266 76 E C -1.274 175.229 176.600 -0.162 0.000 0.896 76 E CA -0.708 55.447 56.400 -0.408 0.000 0.750 76 E CB 1.783 30.802 29.700 -1.135 0.000 1.121 76 E HN 0.297 nan 8.360 nan 0.000 0.413 77 L N 3.839 125.087 121.223 0.041 0.000 2.354 77 L HA 0.542 4.882 4.340 -0.000 0.000 0.269 77 L C -2.018 174.997 176.870 0.242 0.000 1.005 77 L CA -2.411 52.514 54.840 0.141 0.000 0.819 77 L CB 0.803 42.906 42.059 0.074 0.000 1.311 77 L HN 0.455 nan 8.230 nan 0.000 0.423 78 P HA 0.228 nan 4.420 nan 0.000 0.278 78 P C 0.971 178.424 177.300 0.254 0.000 1.238 78 P CA -0.481 62.723 63.100 0.174 0.000 0.794 78 P CB 1.616 33.385 31.700 0.115 0.000 0.955 79 V N 2.195 122.220 119.914 0.186 0.000 2.324 79 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 79 V C 2.530 178.765 176.094 0.236 0.000 1.060 79 V CA 2.716 65.137 62.300 0.202 0.000 1.042 79 V CB -1.464 30.445 31.823 0.144 0.000 0.650 79 V HN 0.781 nan 8.190 nan 0.000 0.450 80 A N -0.593 122.341 122.820 0.190 0.000 2.172 80 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 80 A C 2.188 179.834 177.584 0.104 0.000 1.154 80 A CA 1.560 53.703 52.037 0.177 0.000 0.701 80 A CB -0.413 18.660 19.000 0.123 0.000 0.789 80 A HN 0.595 nan 8.150 nan 0.000 0.465 81 A N -2.640 120.217 122.820 0.062 0.000 2.195 81 A HA 0.216 4.536 4.320 -0.000 0.000 0.210 81 A C 1.270 178.644 177.584 -0.350 0.000 1.165 81 A CA 0.258 52.200 52.037 -0.158 0.000 0.806 81 A CB -0.439 18.426 19.000 -0.225 0.000 0.847 81 A HN 0.689 nan 8.150 nan 0.000 0.482 82 W N -0.089 121.204 121.300 -0.012 0.000 2.862 82 W HA 0.383 5.043 4.660 -0.000 0.000 0.376 82 W C 0.339 176.798 176.519 -0.099 0.000 1.028 82 W CA -0.321 56.997 57.345 -0.046 0.000 1.757 82 W CB 0.680 30.117 29.460 -0.038 0.000 1.128 82 W HN -0.028 nan 8.180 nan 0.000 0.566 83 R N -0.200 120.322 120.500 0.037 0.000 2.651 83 R HA 0.540 4.880 4.340 -0.000 0.000 0.278 83 R C -0.686 175.423 176.300 -0.319 0.000 1.010 83 R CA -0.653 55.332 56.100 -0.192 0.000 0.896 83 R CB 2.210 32.321 30.300 -0.315 0.000 1.211 83 R HN -0.301 nan 8.270 nan 0.000 0.456 84 S N 1.259 116.719 115.700 -0.401 0.000 2.537 84 S HA 0.586 5.056 4.470 -0.000 0.000 0.301 84 S C -1.361 172.974 174.600 -0.442 0.000 1.092 84 S CA -0.564 57.477 58.200 -0.265 0.000 1.048 84 S CB 0.862 63.990 63.200 -0.119 0.000 1.053 84 S HN 0.362 nan 8.310 nan 0.000 0.501 85 Y N 1.333 121.643 120.300 0.016 0.000 2.361 85 Y HA 0.616 5.167 4.550 0.000 0.000 0.337 85 Y C -0.493 175.424 175.900 0.030 0.000 0.965 85 Y CA -0.977 57.139 58.100 0.026 0.000 1.091 85 Y CB 1.272 39.749 38.460 0.027 0.000 1.182 85 Y HN 0.474 nan 8.280 nan 0.000 0.450 86 L N 4.271 125.597 121.223 0.172 0.000 2.322 86 L HA 0.606 4.946 4.340 -0.000 0.000 0.281 86 L C -1.170 175.774 176.870 0.124 0.000 1.014 86 L CA -0.429 54.483 54.840 0.120 0.000 0.815 86 L CB 1.431 43.542 42.059 0.086 0.000 1.247 86 L HN 0.714 nan 8.230 nan 0.000 0.421 87 N N 5.990 124.748 118.700 0.097 0.000 2.461 87 N HA 0.470 5.210 4.740 -0.000 0.000 0.284 87 N C -1.737 173.814 175.510 0.068 0.000 1.049 87 N CA -0.320 52.781 53.050 0.085 0.000 0.889 87 N CB 1.395 39.925 38.487 0.072 0.000 1.365 87 N HN 0.708 nan 8.380 nan 0.000 0.499 88 M N 1.768 121.410 119.600 0.071 0.000 2.383 88 M HA 0.401 4.881 4.480 -0.000 0.000 0.325 88 M C -0.535 175.807 176.300 0.069 0.000 1.092 88 M CA -0.588 54.748 55.300 0.061 0.000 0.961 88 M CB 2.442 35.075 32.600 0.054 0.000 1.672 88 M HN 0.158 nan 8.290 nan 0.000 0.438 89 E N 2.760 122.997 120.200 0.061 0.000 2.218 89 E HA 0.463 4.813 4.350 -0.000 0.000 0.263 89 E C -1.779 174.865 176.600 0.073 0.000 0.879 89 E CA -0.815 55.627 56.400 0.071 0.000 0.762 89 E CB 3.062 32.794 29.700 0.053 0.000 1.166 89 E HN 0.391 nan 8.360 nan 0.000 0.415 90 L N 2.875 124.163 121.223 0.109 0.000 2.298 90 L HA 0.355 4.695 4.340 -0.000 0.000 0.284 90 L C -0.720 176.231 176.870 0.134 0.000 1.013 90 L CA -0.092 54.813 54.840 0.108 0.000 0.824 90 L CB 1.685 43.802 42.059 0.096 0.000 1.221 90 L HN 0.306 nan 8.230 nan 0.000 0.418 91 T N 6.815 121.422 114.554 0.087 0.000 2.744 91 T HA 0.606 4.956 4.350 -0.000 0.000 0.291 91 T C -0.128 174.616 174.700 0.074 0.000 0.957 91 T CA 0.024 62.166 62.100 0.070 0.000 1.002 91 T CB 0.268 69.162 68.868 0.044 0.000 0.919 91 T HN 0.399 nan 8.240 nan 0.000 0.468 92 I N 5.686 126.303 120.570 0.078 0.000 2.447 92 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 92 I C -2.491 173.644 176.117 0.029 0.000 1.023 92 I CA -2.798 58.544 61.300 0.071 0.000 1.083 92 I CB 2.408 40.475 38.000 0.112 0.000 1.245 92 I HN 0.293 nan 8.210 nan 0.000 0.434 93 P HA 0.133 nan 4.420 nan 0.000 0.271 93 P C 1.164 178.392 177.300 -0.120 0.000 1.216 93 P CA -0.292 62.802 63.100 -0.010 0.000 0.776 93 P CB 0.575 32.353 31.700 0.130 0.000 0.881 94 I N -1.893 118.474 120.570 -0.338 0.000 2.953 94 I HA -0.205 3.965 4.170 -0.000 0.000 0.271 94 I C 0.561 176.394 176.117 -0.473 0.000 1.286 94 I CA 1.610 62.655 61.300 -0.424 0.000 1.449 94 I CB -0.797 36.905 38.000 -0.497 0.000 1.086 94 I HN 0.125 nan 8.210 nan 0.000 0.483 95 F N 2.212 122.171 119.950 0.015 0.000 2.743 95 F HA 0.409 4.936 4.527 -0.000 0.000 0.297 95 F C 1.885 177.694 175.800 0.016 0.000 1.131 95 F CA -0.198 57.810 58.000 0.013 0.000 1.426 95 F CB -0.633 38.373 39.000 0.010 0.000 1.116 95 F HN 0.014 nan 8.300 nan 0.000 0.583 96 A N 1.222 124.120 122.820 0.129 0.000 2.492 96 A HA 0.387 4.707 4.320 -0.000 0.000 0.254 96 A C 0.820 178.445 177.584 0.067 0.000 1.091 96 A CA 0.047 52.141 52.037 0.096 0.000 0.768 96 A CB -0.487 18.557 19.000 0.073 0.000 1.028 96 A HN 0.311 nan 8.150 nan 0.000 0.498 97 T N 0.786 115.378 114.554 0.064 0.000 2.810 97 T HA 0.202 4.552 4.350 -0.000 0.000 0.277 97 T C 1.034 175.756 174.700 0.037 0.000 0.973 97 T CA -0.286 61.842 62.100 0.047 0.000 0.949 97 T CB 0.362 69.256 68.868 0.044 0.000 1.075 97 T HN 0.481 nan 8.240 nan 0.000 0.537 98 N N 0.333 119.051 118.700 0.030 0.000 2.166 98 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 98 N C 2.134 177.654 175.510 0.016 0.000 1.019 98 N CA 1.208 54.272 53.050 0.023 0.000 0.856 98 N CB -0.764 37.734 38.487 0.019 0.000 0.993 98 N HN 0.588 nan 8.380 nan 0.000 0.426 99 S N 0.587 116.298 115.700 0.018 0.000 2.368 99 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 99 S C 1.196 175.805 174.600 0.014 0.000 1.029 99 S CA 0.857 59.065 58.200 0.013 0.000 0.988 99 S CB -0.146 63.062 63.200 0.014 0.000 0.838 99 S HN 0.334 nan 8.310 nan 0.000 0.462 100 D N 0.979 121.393 120.400 0.023 0.000 2.117 100 D HA -0.062 4.578 4.640 -0.000 0.000 0.197 100 D C 2.040 178.351 176.300 0.018 0.000 0.987 100 D CA 0.874 54.890 54.000 0.026 0.000 0.829 100 D CB -0.507 40.318 40.800 0.043 0.000 0.961 100 D HN 0.347 nan 8.370 nan 0.000 0.460 101 C N 0.936 120.247 119.300 0.018 0.000 2.422 101 C HA -0.071 4.389 4.460 -0.000 0.000 0.279 101 C C 2.548 177.529 174.990 -0.016 0.000 1.305 101 C CA 0.347 59.368 59.018 0.005 0.000 1.757 101 C CB -0.784 26.965 27.740 0.015 0.000 1.962 101 C HN 0.395 nan 8.230 nan 0.000 0.499 102 E N 0.266 120.459 120.200 -0.011 0.000 2.150 102 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 102 E C 2.016 178.604 176.600 -0.019 0.000 0.985 102 E CA 0.731 57.120 56.400 -0.019 0.000 0.814 102 E CB -0.171 29.522 29.700 -0.012 0.000 0.752 102 E HN 0.616 nan 8.360 nan 0.000 0.466 103 L N 0.751 121.968 121.223 -0.010 0.000 2.093 103 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 103 L C 2.055 178.917 176.870 -0.013 0.000 1.085 103 L CA 1.060 55.895 54.840 -0.008 0.000 0.755 103 L CB 0.011 42.070 42.059 -0.001 0.000 0.904 103 L HN 0.105 nan 8.230 nan 0.000 0.435 104 I N -1.512 119.050 120.570 -0.014 0.000 2.315 104 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 104 I C 2.229 178.325 176.117 -0.036 0.000 1.117 104 I CA 0.859 62.148 61.300 -0.019 0.000 1.404 104 I CB -0.201 37.790 38.000 -0.015 0.000 1.071 104 I HN 0.062 nan 8.210 nan 0.000 0.419 105 V N 0.782 120.667 119.914 -0.048 0.000 2.427 105 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 105 V C 2.345 178.412 176.094 -0.044 0.000 1.051 105 V CA 1.710 63.973 62.300 -0.061 0.000 1.048 105 V CB -0.633 31.145 31.823 -0.073 0.000 0.666 105 V HN 0.386 nan 8.190 nan 0.000 0.456 106 K N 0.429 120.809 120.400 -0.032 0.000 2.097 106 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 106 K C 2.317 178.904 176.600 -0.021 0.000 1.050 106 K CA 1.309 57.581 56.287 -0.025 0.000 0.938 106 K CB -0.391 32.097 32.500 -0.019 0.000 0.718 106 K HN 0.453 nan 8.250 nan 0.000 0.442 107 A N 1.296 124.105 122.820 -0.019 0.000 1.940 107 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 107 A C 2.090 179.664 177.584 -0.016 0.000 1.176 107 A CA 1.512 53.541 52.037 -0.014 0.000 0.631 107 A CB -0.441 18.553 19.000 -0.010 0.000 0.814 107 A HN 0.195 nan 8.150 nan 0.000 0.446 108 M N -1.234 118.352 119.600 -0.023 0.000 2.254 108 M HA -0.145 4.335 4.480 -0.000 0.000 0.265 108 M C 2.322 178.608 176.300 -0.023 0.000 1.066 108 M CA 1.246 56.531 55.300 -0.024 0.000 1.123 108 M CB -0.270 32.308 32.600 -0.036 0.000 1.388 108 M HN 0.497 nan 8.290 nan 0.000 0.425 109 Q N -0.228 119.556 119.800 -0.026 0.000 2.137 109 Q HA -0.034 4.306 4.340 -0.000 0.000 0.198 109 Q C 2.244 178.234 176.000 -0.017 0.000 0.960 109 Q CA 1.305 57.094 55.803 -0.023 0.000 0.847 109 Q CB -0.275 28.446 28.738 -0.027 0.000 0.915 109 Q HN 0.640 nan 8.270 nan 0.000 0.448 110 G N 1.262 110.052 108.800 -0.015 0.000 2.402 110 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 110 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 110 G C 1.414 176.308 174.900 -0.011 0.000 1.162 110 G CA 0.548 45.640 45.100 -0.012 0.000 0.777 110 G HN 0.244 nan 8.290 nan 0.000 0.539 111 L N 0.199 121.416 121.223 -0.010 0.000 2.042 111 L HA 0.044 4.384 4.340 -0.000 0.000 0.210 111 L C 2.326 179.193 176.870 -0.006 0.000 1.076 111 L CA 1.564 56.400 54.840 -0.008 0.000 0.749 111 L CB -0.160 41.895 42.059 -0.006 0.000 0.893 111 L HN 0.197 nan 8.230 nan 0.000 0.432 112 L N -0.841 120.379 121.223 -0.006 0.000 2.592 112 L HA 0.082 4.422 4.340 -0.000 0.000 0.227 112 L C 1.008 177.876 176.870 -0.003 0.000 1.127 112 L CA -0.185 54.654 54.840 -0.002 0.000 0.884 112 L CB -0.458 41.601 42.059 -0.001 0.000 1.065 112 L HN 0.103 nan 8.230 nan 0.000 0.457 113 K N 1.339 121.736 120.400 -0.006 0.000 2.436 113 K HA -0.044 4.276 4.320 -0.000 0.000 0.275 113 K C -0.298 176.300 176.600 -0.004 0.000 0.999 113 K CA -0.212 56.072 56.287 -0.006 0.000 0.980 113 K CB 0.517 33.012 32.500 -0.008 0.000 0.919 113 K HN -0.123 nan 8.250 nan 0.000 0.484 114 D N 1.572 121.971 120.400 -0.003 0.000 2.493 114 D HA 0.075 4.715 4.640 -0.000 0.000 0.240 114 D C 1.035 177.333 176.300 -0.003 0.000 1.142 114 D CA 1.987 55.986 54.000 -0.001 0.000 0.872 114 D CB 0.473 41.273 40.800 -0.000 0.000 1.173 114 D HN 0.732 nan 8.370 nan 0.000 0.467 115 G N 2.682 111.481 108.800 -0.002 0.000 2.241 115 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 115 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 115 G C 0.566 175.460 174.900 -0.011 0.000 0.998 115 G CA -0.151 44.946 45.100 -0.005 0.000 0.621 115 G HN 0.560 nan 8.290 nan 0.000 0.519 116 N N 1.530 120.223 118.700 -0.011 0.000 2.467 116 N HA 0.431 5.171 4.740 -0.000 0.000 0.262 116 N C -0.980 174.516 175.510 -0.022 0.000 1.234 116 N CA -1.314 51.726 53.050 -0.017 0.000 0.952 116 N CB 0.847 39.326 38.487 -0.014 0.000 1.158 116 N HN 0.026 nan 8.380 nan 0.000 0.463 117 P HA -0.159 nan 4.420 nan 0.000 0.214 117 P C 1.362 178.643 177.300 -0.031 0.000 1.169 117 P CA 1.220 64.292 63.100 -0.047 0.000 0.908 117 P CB 0.212 31.877 31.700 -0.058 0.000 0.791 118 I N -0.242 120.317 120.570 -0.020 0.000 2.099 118 I HA -0.163 4.007 4.170 -0.000 0.000 0.239 118 I C -0.487 175.631 176.117 0.001 0.000 1.066 118 I CA 2.320 63.616 61.300 -0.007 0.000 1.324 118 I CB -3.131 34.867 38.000 -0.003 0.000 1.037 118 I HN 0.103 nan 8.210 nan 0.000 0.401 119 P HA -0.055 nan 4.420 nan 0.000 0.222 119 P C 1.653 178.959 177.300 0.010 0.000 1.147 119 P CA 1.243 64.347 63.100 0.007 0.000 0.790 119 P CB 0.001 31.704 31.700 0.005 0.000 0.780 120 S N 0.134 115.837 115.700 0.006 0.000 2.414 120 S HA 0.063 4.533 4.470 -0.000 0.000 0.227 120 S C 2.199 176.816 174.600 0.028 0.000 1.022 120 S CA 0.956 59.164 58.200 0.013 0.000 0.958 120 S CB -0.665 62.537 63.200 0.003 0.000 0.797 120 S HN 0.180 nan 8.310 nan 0.000 0.493 121 A N 1.799 124.633 122.820 0.024 0.000 1.872 121 A HA 0.075 4.395 4.320 -0.000 0.000 0.214 121 A C 2.039 179.650 177.584 0.045 0.000 1.187 121 A CA 0.876 52.942 52.037 0.048 0.000 0.614 121 A CB -0.676 18.344 19.000 0.034 0.000 0.826 121 A HN 0.426 nan 8.150 nan 0.000 0.442 122 I N 0.074 120.662 120.570 0.030 0.000 2.127 122 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 122 I C 2.897 179.029 176.117 0.025 0.000 1.075 122 I CA 1.301 62.616 61.300 0.026 0.000 1.334 122 I CB -0.329 37.685 38.000 0.022 0.000 1.040 122 I HN 0.335 nan 8.210 nan 0.000 0.405 123 A N 0.306 123.140 122.820 0.024 0.000 2.125 123 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 123 A C 2.111 179.710 177.584 0.024 0.000 1.156 123 A CA 1.683 53.733 52.037 0.022 0.000 0.671 123 A CB -0.566 18.446 19.000 0.021 0.000 0.794 123 A HN 0.471 nan 8.150 nan 0.000 0.459 124 A N -1.382 121.458 122.820 0.033 0.000 2.465 124 A HA 0.355 4.675 4.320 -0.000 0.000 0.255 124 A C 0.676 178.279 177.584 0.031 0.000 1.274 124 A CA 0.126 52.185 52.037 0.037 0.000 0.920 124 A CB -0.272 18.765 19.000 0.061 0.000 1.033 124 A HN 0.369 nan 8.150 nan 0.000 0.516 125 N N 0.075 118.789 118.700 0.024 0.000 2.735 125 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 125 N C -0.318 175.208 175.510 0.026 0.000 1.083 125 N CA 1.262 54.322 53.050 0.016 0.000 0.703 125 N CB -1.180 37.307 38.487 0.001 0.000 1.005 125 N HN 0.487 nan 8.380 nan 0.000 0.550 126 S N -1.831 113.901 115.700 0.052 0.000 2.751 126 S HA 0.883 5.353 4.470 -0.000 0.000 0.310 126 S C 0.882 175.537 174.600 0.093 0.000 1.128 126 S CA -0.158 58.092 58.200 0.084 0.000 0.931 126 S CB 2.325 65.622 63.200 0.162 0.000 1.177 126 S HN 0.386 nan 8.310 nan 0.000 0.530 127 G N -0.050 108.830 108.800 0.133 0.000 2.990 127 G HA2 0.639 4.599 3.960 -0.000 0.000 0.208 127 G HA3 0.639 4.599 3.960 -0.000 0.000 0.208 127 G C -1.048 173.944 174.900 0.153 0.000 1.334 127 G CA -0.548 44.620 45.100 0.112 0.000 1.024 127 G HN 0.503 nan 8.290 nan 0.000 0.574 128 I N 0.838 121.467 120.570 0.098 0.000 2.392 128 I HA 0.479 4.649 4.170 -0.000 0.000 0.295 128 I C -0.477 175.691 176.117 0.085 0.000 0.985 128 I CA -0.584 60.719 61.300 0.005 0.000 1.221 128 I CB 0.588 38.570 38.000 -0.029 0.000 1.366 128 I HN 0.668 nan 8.210 nan 0.000 0.467 129 Y N 0.000 120.301 120.300 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 0.001 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