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 2v0a_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.615 177.584 0.051 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 T N 0.976 115.569 114.554 0.065 0.000 2.916 2 T HA 0.582 4.928 4.350 -0.006 0.000 0.298 2 T C -0.965 173.790 174.700 0.091 0.000 1.031 2 T CA -0.456 61.681 62.100 0.062 0.000 0.993 2 T CB 1.900 70.797 68.868 0.048 0.000 1.045 2 T HN 0.315 nan 8.240 nan 0.000 0.454 3 K N 1.111 121.560 120.400 0.082 0.000 2.422 3 K HA 0.879 5.195 4.320 -0.006 0.000 0.251 3 K C -0.978 175.663 176.600 0.069 0.000 0.933 3 K CA -0.984 55.365 56.287 0.104 0.000 0.798 3 K CB 2.728 35.290 32.500 0.104 0.000 1.238 3 K HN 0.708 nan 8.250 nan 0.000 0.428 4 A N 1.194 124.073 122.820 0.098 0.000 2.569 4 A HA 0.854 5.170 4.320 -0.006 0.000 0.290 4 A C -1.661 176.018 177.584 0.159 0.000 1.136 4 A CA -0.744 51.327 52.037 0.056 0.000 0.710 4 A CB 2.077 21.018 19.000 -0.100 0.000 1.303 4 A HN 0.403 nan 8.150 nan 0.000 0.413 5 V N -0.982 119.006 119.914 0.123 0.000 3.120 5 V HA 0.685 4.801 4.120 -0.006 0.000 0.303 5 V C -1.558 174.607 176.094 0.119 0.000 1.238 5 V CA -0.251 62.117 62.300 0.114 0.000 1.008 5 V CB 1.866 33.696 31.823 0.011 0.000 1.064 5 V HN 1.728 nan 8.190 nan 0.000 0.434 6 C N 4.927 124.297 119.300 0.118 0.000 2.642 6 C HA 0.742 5.198 4.460 -0.006 0.000 0.344 6 C C -0.919 174.091 174.990 0.032 0.000 1.110 6 C CA -0.351 58.721 59.018 0.089 0.000 1.298 6 C CB 0.916 28.761 27.740 0.176 0.000 1.827 6 C HN 0.806 nan 8.230 nan 0.000 0.467 7 V N 7.497 127.418 119.914 0.012 0.000 2.348 7 V HA 0.362 4.478 4.120 -0.006 0.000 0.270 7 V C 0.081 176.175 176.094 -0.001 0.000 1.037 7 V CA -0.141 62.157 62.300 -0.003 0.000 0.872 7 V CB 1.057 32.875 31.823 -0.009 0.000 1.002 7 V HN 0.722 nan 8.190 nan 0.000 0.464 8 L N 6.411 127.634 121.223 -0.000 0.000 2.276 8 L HA 0.581 4.917 4.340 -0.006 0.000 0.286 8 L C 0.303 177.163 176.870 -0.017 0.000 1.061 8 L CA -0.047 54.791 54.840 -0.004 0.000 0.807 8 L CB 0.804 42.871 42.059 0.012 0.000 1.177 8 L HN 0.592 nan 8.230 nan 0.000 0.429 9 K N 1.387 121.773 120.400 -0.023 0.000 2.318 9 K HA 0.877 5.193 4.320 -0.006 0.000 0.265 9 K C -0.396 176.185 176.600 -0.031 0.000 1.055 9 K CA -0.863 55.408 56.287 -0.026 0.000 0.896 9 K CB 2.565 35.052 32.500 -0.021 0.000 1.479 9 K HN 0.695 nan 8.250 nan 0.000 0.449 10 G N -0.473 108.310 108.800 -0.028 0.000 2.500 10 G HA2 0.011 3.967 3.960 -0.006 0.000 0.299 10 G HA3 0.011 3.967 3.960 -0.006 0.000 0.299 10 G C -0.447 174.440 174.900 -0.022 0.000 1.242 10 G CA -0.247 44.836 45.100 -0.029 0.000 0.859 10 G HN 0.558 nan 8.290 nan 0.000 0.481 11 D N -0.416 119.973 120.400 -0.019 0.000 2.144 11 D HA 0.073 4.709 4.640 -0.006 0.000 0.200 11 D C 1.476 177.770 176.300 -0.011 0.000 0.978 11 D CA 1.863 55.855 54.000 -0.012 0.000 0.833 11 D CB -0.097 40.698 40.800 -0.008 0.000 0.961 11 D HN 0.486 nan 8.370 nan 0.000 0.470 12 G N -0.152 108.640 108.800 -0.013 0.000 3.194 12 G HA2 0.249 4.206 3.960 -0.006 0.000 0.160 12 G HA3 0.249 4.206 3.960 -0.006 0.000 0.160 12 G C -2.170 172.720 174.900 -0.017 0.000 1.267 12 G CA -0.231 44.862 45.100 -0.011 0.000 0.962 12 G HN -0.028 nan 8.290 nan 0.000 0.612 13 P HA 0.243 nan 4.420 nan 0.000 0.268 13 P C -0.211 177.069 177.300 -0.032 0.000 1.329 13 P CA -0.005 63.081 63.100 -0.022 0.000 0.899 13 P CB 0.780 32.469 31.700 -0.018 0.000 1.378 14 V N 1.738 121.628 119.914 -0.040 0.000 2.385 14 V HA 0.252 4.368 4.120 -0.006 0.000 0.269 14 V C 0.229 176.295 176.094 -0.047 0.000 1.043 14 V CA 0.096 62.362 62.300 -0.057 0.000 0.906 14 V CB 0.777 32.556 31.823 -0.073 0.000 0.995 14 V HN 0.094 nan 8.190 nan 0.000 0.467 15 Q N 2.964 122.736 119.800 -0.046 0.000 2.345 15 Q HA 0.785 5.121 4.340 -0.006 0.000 0.275 15 Q C -0.221 175.756 176.000 -0.038 0.000 1.063 15 Q CA -0.725 55.056 55.803 -0.036 0.000 0.819 15 Q CB 3.048 31.769 28.738 -0.030 0.000 1.356 15 Q HN 0.880 nan 8.270 nan 0.000 0.418 16 G N 1.131 109.913 108.800 -0.030 0.000 2.646 16 G HA2 0.622 4.578 3.960 -0.006 0.000 0.291 16 G HA3 0.622 4.578 3.960 -0.006 0.000 0.291 16 G C -1.634 173.248 174.900 -0.031 0.000 1.445 16 G CA -0.416 44.664 45.100 -0.034 0.000 0.814 16 G HN 0.340 nan 8.290 nan 0.000 0.495 17 I N 1.175 121.716 120.570 -0.048 0.000 2.466 17 I HA 0.473 4.639 4.170 -0.006 0.000 0.289 17 I C -0.875 175.168 176.117 -0.123 0.000 1.026 17 I CA -0.802 60.458 61.300 -0.067 0.000 1.078 17 I CB 1.633 39.592 38.000 -0.068 0.000 1.249 17 I HN 0.221 nan 8.210 nan 0.000 0.429 18 I N 5.781 126.264 120.570 -0.145 0.000 2.466 18 I HA 0.385 4.551 4.170 -0.006 0.000 0.289 18 I C -0.200 175.650 176.117 -0.444 0.000 1.026 18 I CA -0.602 60.519 61.300 -0.299 0.000 1.078 18 I CB 1.850 39.745 38.000 -0.176 0.000 1.249 18 I HN 0.459 nan 8.210 nan 0.000 0.429 19 N N 5.733 123.943 118.700 -0.818 0.000 2.417 19 N HA 0.607 5.343 4.740 -0.006 0.000 0.300 19 N C -1.252 173.593 175.510 -1.109 0.000 1.102 19 N CA -0.297 52.180 53.050 -0.954 0.000 0.886 19 N CB 2.272 39.836 38.487 -1.539 0.000 1.203 19 N HN 0.224 nan 8.380 nan 0.000 0.496 20 F N 0.179 119.872 119.950 -0.429 0.000 2.540 20 F HA 0.383 4.906 4.527 -0.007 0.000 0.317 20 F C 0.434 176.276 175.800 0.070 0.000 1.104 20 F CA -0.779 57.154 58.000 -0.113 0.000 0.913 20 F CB 2.001 40.978 39.000 -0.039 0.000 1.170 20 F HN 0.351 nan 8.300 nan 0.000 0.450 21 E N 2.345 122.810 120.200 0.442 0.000 2.290 21 E HA 0.322 4.668 4.350 -0.006 0.000 0.274 21 E C -1.757 174.999 176.600 0.260 0.000 0.889 21 E CA -0.681 55.938 56.400 0.365 0.000 0.760 21 E CB 1.902 31.880 29.700 0.462 0.000 1.206 21 E HN 0.720 nan 8.360 nan 0.000 0.419 22 Q N 4.919 124.827 119.800 0.180 0.000 2.397 22 Q HA 0.251 4.587 4.340 -0.006 0.000 0.260 22 Q C 0.061 176.118 176.000 0.095 0.000 1.002 22 Q CA -0.475 55.406 55.803 0.131 0.000 0.716 22 Q CB 1.070 29.877 28.738 0.114 0.000 1.258 22 Q HN 0.560 nan 8.270 nan 0.000 0.477 23 K N 1.532 121.980 120.400 0.081 0.000 2.147 23 K HA -0.106 4.210 4.320 -0.006 0.000 0.205 23 K C 0.195 176.823 176.600 0.048 0.000 1.049 23 K CA 1.370 57.693 56.287 0.059 0.000 0.936 23 K CB 0.326 32.853 32.500 0.045 0.000 0.722 23 K HN 0.681 nan 8.250 nan 0.000 0.446 24 E N -1.241 118.988 120.200 0.047 0.000 2.413 24 E HA 0.138 4.484 4.350 -0.006 0.000 0.277 24 E C 0.054 176.677 176.600 0.039 0.000 0.958 24 E CA -0.327 56.096 56.400 0.037 0.000 0.779 24 E CB 1.452 31.170 29.700 0.029 0.000 1.278 24 E HN -0.094 nan 8.360 nan 0.000 0.456 25 S N 1.501 117.219 115.700 0.031 0.000 2.447 25 S HA -0.141 4.325 4.470 -0.006 0.000 0.233 25 S C 1.060 175.678 174.600 0.030 0.000 1.006 25 S CA 0.913 59.131 58.200 0.030 0.000 0.957 25 S CB -0.386 62.825 63.200 0.019 0.000 0.773 25 S HN 0.494 nan 8.310 nan 0.000 0.507 26 N N 2.211 120.928 118.700 0.027 0.000 2.459 26 N HA 0.129 4.865 4.740 -0.006 0.000 0.181 26 N C 0.939 176.472 175.510 0.039 0.000 1.046 26 N CA 0.835 53.901 53.050 0.027 0.000 0.904 26 N CB -0.472 38.027 38.487 0.020 0.000 0.964 26 N HN 0.603 nan 8.380 nan 0.000 0.444 27 G N 1.203 110.030 108.800 0.045 0.000 2.535 27 G HA2 0.389 4.345 3.960 -0.006 0.000 0.303 27 G HA3 0.389 4.345 3.960 -0.006 0.000 0.303 27 G C -2.508 172.432 174.900 0.066 0.000 1.237 27 G CA -0.853 44.278 45.100 0.051 0.000 0.986 27 G HN -0.023 nan 8.290 nan 0.000 0.494 28 P HA 0.291 nan 4.420 nan 0.000 0.274 28 P C -0.656 176.710 177.300 0.111 0.000 1.246 28 P CA -0.346 62.805 63.100 0.086 0.000 0.795 28 P CB 1.393 33.137 31.700 0.073 0.000 1.006 29 V N 1.901 121.900 119.914 0.142 0.000 2.417 29 V HA 0.267 4.383 4.120 -0.006 0.000 0.291 29 V C 0.623 176.846 176.094 0.215 0.000 1.024 29 V CA -0.607 61.811 62.300 0.197 0.000 0.861 29 V CB 1.089 33.053 31.823 0.233 0.000 0.985 29 V HN 0.414 nan 8.190 nan 0.000 0.436 30 K N 3.368 123.920 120.400 0.254 0.000 2.234 30 K HA 0.652 4.969 4.320 -0.006 0.000 0.282 30 K C -1.051 175.797 176.600 0.414 0.000 1.039 30 K CA -0.437 56.024 56.287 0.290 0.000 0.928 30 K CB 1.844 34.475 32.500 0.219 0.000 1.039 30 K HN 0.462 nan 8.250 nan 0.000 0.470 31 V N 3.832 123.932 119.914 0.311 0.000 2.531 31 V HA 0.522 4.638 4.120 -0.006 0.000 0.301 31 V C -1.078 175.139 176.094 0.206 0.000 1.034 31 V CA -0.863 61.464 62.300 0.045 0.000 0.865 31 V CB 0.668 32.471 31.823 -0.032 0.000 0.995 31 V HN 0.956 nan 8.190 nan 0.000 0.424 32 W N 3.476 124.660 121.300 -0.193 0.000 3.363 32 W HA 0.915 5.572 4.660 -0.005 0.000 0.306 32 W C -0.203 176.242 176.519 -0.122 0.000 1.253 32 W CA -0.027 57.245 57.345 -0.122 0.000 1.195 32 W CB 1.194 30.608 29.460 -0.076 0.000 1.366 32 W HN 1.025 nan 8.180 nan 0.000 0.551 33 G N 0.590 109.384 108.800 -0.010 0.000 2.398 33 G HA2 0.462 4.419 3.960 -0.006 0.000 0.251 33 G HA3 0.462 4.419 3.960 -0.006 0.000 0.251 33 G C -1.540 173.332 174.900 -0.046 0.000 1.277 33 G CA -0.191 44.853 45.100 -0.094 0.000 0.927 33 G HN 1.285 nan 8.290 nan 0.000 0.477 34 S N -1.019 114.640 115.700 -0.069 0.000 2.536 34 S HA 0.784 5.250 4.470 -0.006 0.000 0.271 34 S C -1.314 173.242 174.600 -0.073 0.000 1.134 34 S CA -0.653 57.510 58.200 -0.060 0.000 0.897 34 S CB 1.184 64.364 63.200 -0.032 0.000 1.094 34 S HN 0.830 nan 8.310 nan 0.000 0.473 35 I N 4.132 124.650 120.570 -0.086 0.000 2.533 35 I HA 0.501 4.667 4.170 -0.006 0.000 0.290 35 I C -0.332 175.736 176.117 -0.082 0.000 1.056 35 I CA -0.760 60.488 61.300 -0.086 0.000 1.057 35 I CB 2.241 40.174 38.000 -0.113 0.000 1.240 35 I HN 0.684 nan 8.210 nan 0.000 0.423 36 K N 2.994 123.352 120.400 -0.070 0.000 2.306 36 K HA 0.829 5.145 4.320 -0.006 0.000 0.236 36 K C 0.573 177.131 176.600 -0.070 0.000 1.013 36 K CA -0.411 55.839 56.287 -0.062 0.000 0.857 36 K CB 1.916 34.391 32.500 -0.042 0.000 1.214 36 K HN 0.746 nan 8.250 nan 0.000 0.449 37 G N 0.193 108.958 108.800 -0.059 0.000 2.143 37 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.249 37 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.249 37 G C -0.238 174.615 174.900 -0.078 0.000 0.981 37 G CA 0.309 45.376 45.100 -0.056 0.000 0.665 37 G HN 0.367 nan 8.290 nan 0.000 0.528 38 L N 1.409 122.563 121.223 -0.115 0.000 2.379 38 L HA 0.565 4.902 4.340 -0.006 0.000 0.269 38 L C 1.555 178.403 176.870 -0.037 0.000 1.084 38 L CA -0.314 54.414 54.840 -0.186 0.000 0.802 38 L CB 1.112 42.950 42.059 -0.367 0.000 1.175 38 L HN 0.351 nan 8.230 nan 0.000 0.448 39 T N -1.555 113.039 114.554 0.067 0.000 2.900 39 T HA 0.070 4.417 4.350 -0.006 0.000 0.307 39 T C 0.056 174.892 174.700 0.227 0.000 1.065 39 T CA -0.750 61.443 62.100 0.154 0.000 1.105 39 T CB 0.886 69.857 68.868 0.171 0.000 0.979 39 T HN 0.660 nan 8.240 nan 0.000 0.544 40 E N 0.984 121.254 120.200 0.117 0.000 2.452 40 E HA 0.399 4.746 4.350 -0.006 0.000 0.261 40 E C 0.699 177.344 176.600 0.077 0.000 0.987 40 E CA 0.574 57.027 56.400 0.088 0.000 0.926 40 E CB -0.536 29.191 29.700 0.043 0.000 0.934 40 E HN 1.154 nan 8.360 nan 0.000 0.452 41 G N 2.538 111.376 108.800 0.062 0.000 2.331 41 G HA2 -0.124 3.832 3.960 -0.006 0.000 0.479 41 G HA3 -0.124 3.832 3.960 -0.006 0.000 0.479 41 G C -0.992 173.883 174.900 -0.042 0.000 1.262 41 G CA -0.580 44.512 45.100 -0.014 0.000 1.029 41 G HN 0.565 nan 8.290 nan 0.000 0.487 42 L N 1.274 122.419 121.223 -0.130 0.000 2.371 42 L HA 0.541 4.877 4.340 -0.006 0.000 0.272 42 L C 0.185 176.848 176.870 -0.345 0.000 1.124 42 L CA -0.607 54.164 54.840 -0.115 0.000 0.816 42 L CB 0.962 42.985 42.059 -0.061 0.000 1.129 42 L HN 0.544 nan 8.230 nan 0.000 0.448 43 H N 1.703 120.793 119.070 0.033 0.000 2.689 43 H HA 0.236 4.790 4.556 -0.002 0.000 0.346 43 H C 0.017 175.403 175.328 0.097 0.000 1.037 43 H CA -0.648 55.444 56.048 0.072 0.000 1.234 43 H CB 1.950 31.742 29.762 0.051 0.000 1.572 43 H HN 0.761 nan 8.280 nan 0.000 0.524 44 G N 1.507 110.437 108.800 0.216 0.000 2.559 44 G HA2 0.193 4.149 3.960 -0.006 0.000 0.235 44 G HA3 0.193 4.149 3.960 -0.006 0.000 0.235 44 G C -0.977 173.992 174.900 0.116 0.000 1.266 44 G CA 0.125 45.305 45.100 0.133 0.000 0.847 44 G HN 0.415 nan 8.290 nan 0.000 0.583 45 F N 2.049 121.703 119.950 -0.493 0.000 2.831 45 F HA 0.470 4.992 4.527 -0.008 0.000 0.346 45 F C -0.668 174.878 175.800 -0.423 0.000 1.224 45 F CA -0.874 56.934 58.000 -0.321 0.000 1.048 45 F CB 0.984 39.929 39.000 -0.090 0.000 1.339 45 F HN 0.653 nan 8.300 nan 0.000 0.514 46 H N 2.607 121.636 119.070 -0.067 0.000 2.980 46 H HA 0.666 5.219 4.556 -0.005 0.000 0.367 46 H C -1.265 174.010 175.328 -0.089 0.000 1.206 46 H CA -1.411 54.555 56.048 -0.137 0.000 1.126 46 H CB 1.943 31.513 29.762 -0.319 0.000 1.838 46 H HN 0.206 nan 8.280 nan 0.000 0.552 47 V N 2.636 122.583 119.914 0.056 0.000 2.461 47 V HA 0.104 4.220 4.120 -0.006 0.000 0.275 47 V C 0.245 176.415 176.094 0.126 0.000 1.047 47 V CA -0.274 62.072 62.300 0.077 0.000 0.955 47 V CB 0.115 31.959 31.823 0.035 0.000 0.988 47 V HN 0.706 nan 8.190 nan 0.000 0.471 48 H N 2.662 121.739 119.070 0.012 0.000 2.508 48 H HA 0.239 4.792 4.556 -0.004 0.000 0.344 48 H C 0.829 176.098 175.328 -0.098 0.000 1.192 48 H CA -0.475 55.587 56.048 0.023 0.000 1.290 48 H CB 2.251 32.046 29.762 0.056 0.000 1.571 48 H HN 0.742 nan 8.280 nan 0.000 0.555 49 E N 1.630 121.759 120.200 -0.119 0.000 2.072 49 E HA -0.095 4.251 4.350 -0.006 0.000 0.191 49 E C -0.452 175.876 176.600 -0.454 0.000 0.985 49 E CA 0.996 57.167 56.400 -0.380 0.000 0.801 49 E CB 0.277 29.480 29.700 -0.830 0.000 0.750 49 E HN 0.239 nan 8.360 nan 0.000 0.452 50 F N -0.702 119.266 119.950 0.030 0.000 2.450 50 F HA 0.422 4.944 4.527 -0.008 0.000 0.332 50 F C 0.995 176.778 175.800 -0.028 0.000 1.093 50 F CA -0.886 57.108 58.000 -0.011 0.000 1.003 50 F CB 1.679 40.685 39.000 0.010 0.000 1.151 50 F HN -0.145 nan 8.300 nan 0.000 0.474 51 G N 1.005 109.882 108.800 0.129 0.000 3.574 51 G HA2 0.086 4.042 3.960 -0.006 0.000 0.262 51 G HA3 0.086 4.042 3.960 -0.006 0.000 0.262 51 G C -0.740 174.190 174.900 0.050 0.000 1.231 51 G CA -0.086 45.040 45.100 0.044 0.000 1.608 51 G HN 0.486 nan 8.290 nan 0.000 0.628 52 D N 0.204 120.656 120.400 0.087 0.000 2.440 52 D HA 0.156 4.792 4.640 -0.006 0.000 0.239 52 D C 0.087 176.407 176.300 0.033 0.000 1.084 52 D CA -0.695 53.333 54.000 0.047 0.000 0.843 52 D CB 1.186 42.008 40.800 0.038 0.000 1.097 52 D HN 0.091 nan 8.370 nan 0.000 0.531 53 N N 2.101 120.806 118.700 0.008 0.000 2.275 53 N HA 0.066 4.802 4.740 -0.006 0.000 0.236 53 N C 0.912 176.418 175.510 -0.006 0.000 1.154 53 N CA -0.084 52.965 53.050 -0.001 0.000 0.866 53 N CB 0.457 38.938 38.487 -0.010 0.000 1.093 53 N HN 0.183 nan 8.380 nan 0.000 0.515 54 T N -0.466 114.083 114.554 -0.008 0.000 2.649 54 T HA -0.195 4.151 4.350 -0.006 0.000 0.268 54 T C 1.158 175.852 174.700 -0.010 0.000 1.036 54 T CA 1.878 63.970 62.100 -0.012 0.000 1.157 54 T CB -0.166 68.690 68.868 -0.020 0.000 0.861 54 T HN 0.435 nan 8.240 nan 0.000 0.445 55 A N 0.119 122.935 122.820 -0.006 0.000 2.637 55 A HA 0.655 4.971 4.320 -0.006 0.000 0.293 55 A C 0.956 178.538 177.584 -0.003 0.000 1.216 55 A CA 0.434 52.468 52.037 -0.004 0.000 0.956 55 A CB -0.308 18.690 19.000 -0.002 0.000 1.174 55 A HN 0.851 nan 8.150 nan 0.000 0.525 56 G N -1.538 107.258 108.800 -0.007 0.000 2.582 56 G HA2 -0.188 3.768 3.960 -0.006 0.000 0.222 56 G HA3 -0.188 3.768 3.960 -0.006 0.000 0.222 56 G C 0.732 175.622 174.900 -0.016 0.000 1.311 56 G CA -0.356 44.737 45.100 -0.013 0.000 0.915 56 G HN 0.618 nan 8.290 nan 0.000 0.528 57 c N 0.861 119.442 118.600 -0.033 0.000 2.432 57 c HA 0.050 4.616 4.570 -0.006 0.000 0.282 57 c C 3.295 177.361 174.090 -0.040 0.000 1.388 57 c CA 2.357 58.651 56.329 -0.059 0.000 1.777 57 c CB -1.864 40.583 42.510 -0.104 0.000 1.882 57 c HN 1.179 nan 8.230 nan 0.000 0.520 58 T N -0.879 113.672 114.554 -0.005 0.000 2.803 58 T HA -0.163 4.183 4.350 -0.006 0.000 0.269 58 T C 1.626 176.363 174.700 0.063 0.000 1.052 58 T CA 2.018 64.137 62.100 0.032 0.000 1.136 58 T CB -0.533 68.354 68.868 0.032 0.000 0.864 58 T HN 0.494 nan 8.240 nan 0.000 0.467 59 S N 1.575 117.305 115.700 0.050 0.000 2.507 59 S HA 0.270 4.736 4.470 -0.006 0.000 0.235 59 S C 2.314 177.010 174.600 0.160 0.000 0.988 59 S CA 0.546 58.789 58.200 0.072 0.000 0.944 59 S CB -0.504 62.715 63.200 0.030 0.000 0.762 59 S HN 0.781 nan 8.310 nan 0.000 0.526 60 A N 1.022 123.932 122.820 0.149 0.000 2.167 60 A HA 0.483 4.799 4.320 -0.006 0.000 0.214 60 A C 1.420 179.203 177.584 0.332 0.000 1.151 60 A CA 0.794 52.963 52.037 0.219 0.000 0.735 60 A CB -0.925 18.112 19.000 0.060 0.000 0.802 60 A HN 0.740 nan 8.150 nan 0.000 0.467 61 G N -0.613 108.387 108.800 0.335 0.000 2.593 61 G HA2 -0.174 3.782 3.960 -0.006 0.000 0.237 61 G HA3 -0.174 3.782 3.960 -0.006 0.000 0.237 61 G C -2.522 172.533 174.900 0.257 0.000 1.312 61 G CA -0.195 45.090 45.100 0.309 0.000 0.896 61 G HN 0.484 nan 8.290 nan 0.000 0.574 62 P HA 0.283 nan 4.420 nan 0.000 0.279 62 P C -0.067 177.137 177.300 -0.160 0.000 1.282 62 P CA -0.436 62.639 63.100 -0.042 0.000 0.788 62 P CB 0.232 31.845 31.700 -0.145 0.000 1.139 63 H N -1.065 117.702 119.070 -0.503 0.000 2.972 63 H HA -0.003 4.549 4.556 -0.007 0.000 0.343 63 H C 0.086 175.198 175.328 -0.359 0.000 1.054 63 H CA -0.604 55.100 56.048 -0.572 0.000 1.412 63 H CB -0.083 29.391 29.762 -0.480 0.000 1.385 63 H HN 0.283 nan 8.280 nan 0.000 0.600 64 F N 3.495 123.307 119.950 -0.230 0.000 2.571 64 F HA -0.029 4.494 4.527 -0.006 0.000 0.384 64 F C 0.252 175.931 175.800 -0.202 0.000 1.058 64 F CA -0.369 57.503 58.000 -0.212 0.000 1.200 64 F CB -0.053 38.859 39.000 -0.147 0.000 1.077 64 F HN 0.493 nan 8.300 nan 0.000 0.558 65 N N 7.837 126.215 118.700 -0.538 0.000 2.673 65 N HA 0.299 5.036 4.740 -0.006 0.000 0.265 65 N C -2.166 173.079 175.510 -0.442 0.000 1.709 65 N CA -1.385 51.371 53.050 -0.491 0.000 0.792 65 N CB 0.532 38.749 38.487 -0.451 0.000 1.286 65 N HN 0.258 nan 8.380 nan 0.000 0.506 66 P HA -0.030 nan 4.420 nan 0.000 0.223 66 P C 0.879 178.079 177.300 -0.167 0.000 1.151 66 P CA 0.687 63.588 63.100 -0.333 0.000 0.787 66 P CB 0.645 32.139 31.700 -0.343 0.000 0.788 67 L N -0.937 120.169 121.223 -0.196 0.000 2.607 67 L HA 0.151 4.487 4.340 -0.006 0.000 0.228 67 L C 0.486 177.318 176.870 -0.063 0.000 1.123 67 L CA 0.022 54.808 54.840 -0.091 0.000 0.890 67 L CB -0.518 41.486 42.059 -0.091 0.000 1.103 67 L HN -0.159 nan 8.230 nan 0.000 0.468 68 S N 0.535 116.191 115.700 -0.073 0.000 3.682 68 S HA -0.142 4.324 4.470 -0.006 0.000 0.354 68 S C 0.426 175.025 174.600 -0.002 0.000 1.034 68 S CA 0.534 58.713 58.200 -0.035 0.000 1.084 68 S CB -1.197 61.988 63.200 -0.026 0.000 0.903 68 S HN 0.381 nan 8.310 nan 0.000 0.470 69 R N 0.911 121.428 120.500 0.029 0.000 2.608 69 R HA 0.530 4.866 4.340 -0.006 0.000 0.255 69 R C 0.618 176.960 176.300 0.069 0.000 1.086 69 R CA -0.660 55.453 56.100 0.022 0.000 1.125 69 R CB 0.531 30.817 30.300 -0.024 0.000 1.193 69 R HN 0.284 nan 8.270 nan 0.000 0.553 70 K N 0.474 120.845 120.400 -0.049 0.000 2.090 70 K HA 0.124 4.441 4.320 -0.006 0.000 0.250 70 K C -0.054 176.254 176.600 -0.488 0.000 1.004 70 K CA -0.548 55.667 56.287 -0.120 0.000 0.919 70 K CB 0.459 32.913 32.500 -0.076 0.000 1.045 70 K HN 0.435 nan 8.250 nan 0.000 0.471 71 H N -0.500 118.142 119.070 -0.713 0.000 2.897 71 H HA 0.229 4.781 4.556 -0.007 0.000 0.347 71 H C 0.059 175.172 175.328 -0.359 0.000 1.068 71 H CA 1.256 56.832 56.048 -0.786 0.000 1.426 71 H CB 0.513 30.065 29.762 -0.349 0.000 1.410 71 H HN 0.666 nan 8.280 nan 0.000 0.597 72 G N 1.736 110.001 108.800 -0.891 0.000 2.782 72 G HA2 0.490 4.446 3.960 -0.006 0.000 0.304 72 G HA3 0.490 4.446 3.960 -0.006 0.000 0.304 72 G C -0.363 174.236 174.900 -0.502 0.000 1.315 72 G CA -0.511 44.266 45.100 -0.538 0.000 0.791 72 G HN 0.895 nan 8.290 nan 0.000 0.519 73 G N -0.792 107.874 108.800 -0.223 0.000 2.528 73 G HA2 0.550 4.506 3.960 -0.006 0.000 0.289 73 G HA3 0.550 4.506 3.960 -0.006 0.000 0.289 73 G C -0.962 173.891 174.900 -0.078 0.000 1.192 73 G CA -0.809 44.228 45.100 -0.106 0.000 0.921 73 G HN 0.351 nan 8.290 nan 0.000 0.512 74 P HA -0.046 nan 4.420 nan 0.000 0.220 74 P C 1.032 178.331 177.300 -0.001 0.000 1.148 74 P CA 1.140 64.245 63.100 0.007 0.000 0.803 74 P CB 0.303 32.035 31.700 0.053 0.000 0.782 75 K N -0.641 119.756 120.400 -0.006 0.000 2.426 75 K HA 0.058 4.374 4.320 -0.006 0.000 0.193 75 K C 0.183 176.771 176.600 -0.020 0.000 1.028 75 K CA 0.136 56.420 56.287 -0.005 0.000 1.047 75 K CB -0.055 32.445 32.500 -0.000 0.000 0.821 75 K HN 0.206 nan 8.250 nan 0.000 0.513 76 D N 1.546 121.922 120.400 -0.040 0.000 2.256 76 D HA -0.017 4.619 4.640 -0.006 0.000 0.250 76 D C 0.785 177.052 176.300 -0.054 0.000 1.093 76 D CA 0.050 54.019 54.000 -0.053 0.000 0.882 76 D CB 1.680 42.432 40.800 -0.081 0.000 1.185 76 D HN 0.086 nan 8.370 nan 0.000 0.437 77 E N 1.330 121.504 120.200 -0.044 0.000 2.085 77 E HA -0.233 4.114 4.350 -0.006 0.000 0.194 77 E C 0.094 176.657 176.600 -0.061 0.000 0.994 77 E CA 0.935 57.310 56.400 -0.041 0.000 0.801 77 E CB 0.258 29.941 29.700 -0.028 0.000 0.743 77 E HN 0.262 nan 8.360 nan 0.000 0.453 78 E N 0.848 121.004 120.200 -0.073 0.000 1.932 78 E HA 0.072 4.418 4.350 -0.006 0.000 0.275 78 E C -0.980 175.528 176.600 -0.153 0.000 1.159 78 E CA -0.102 56.240 56.400 -0.096 0.000 0.905 78 E CB 0.085 29.734 29.700 -0.084 0.000 1.059 78 E HN 0.223 nan 8.360 nan 0.000 0.400 79 R N 1.960 122.359 120.500 -0.167 0.000 2.734 79 R HA 0.443 4.779 4.340 -0.006 0.000 0.271 79 R C -0.806 175.387 176.300 -0.179 0.000 1.021 79 R CA -0.957 54.995 56.100 -0.246 0.000 0.893 79 R CB 0.677 30.866 30.300 -0.185 0.000 1.244 79 R HN 0.359 nan 8.270 nan 0.000 0.464 80 H N -0.073 118.921 119.070 -0.127 0.000 2.707 80 H HA 0.062 4.614 4.556 -0.007 0.000 0.359 80 H C 1.108 176.330 175.328 -0.177 0.000 1.113 80 H CA -0.584 55.380 56.048 -0.140 0.000 1.422 80 H CB 1.512 31.247 29.762 -0.043 0.000 1.443 80 H HN 0.269 nan 8.280 nan 0.000 0.591 81 V N 2.653 122.462 119.914 -0.174 0.000 2.392 81 V HA -0.222 3.895 4.120 -0.006 0.000 0.249 81 V C 2.322 178.405 176.094 -0.017 0.000 1.059 81 V CA 2.332 64.499 62.300 -0.222 0.000 1.051 81 V CB -0.717 30.795 31.823 -0.517 0.000 0.658 81 V HN 1.082 nan 8.190 nan 0.000 0.455 82 G N -0.685 108.144 108.800 0.049 0.000 2.776 82 G HA2 -0.100 3.856 3.960 -0.006 0.000 0.209 82 G HA3 -0.100 3.856 3.960 -0.006 0.000 0.209 82 G C 0.262 175.213 174.900 0.085 0.000 1.145 82 G CA -0.000 45.167 45.100 0.112 0.000 0.791 82 G HN 0.463 nan 8.290 nan 0.000 0.530 83 D N 0.728 121.177 120.400 0.082 0.000 2.383 83 D HA 0.193 4.829 4.640 -0.006 0.000 0.245 83 D C 1.025 177.398 176.300 0.121 0.000 1.263 83 D CA 0.064 54.126 54.000 0.103 0.000 0.936 83 D CB 1.110 41.875 40.800 -0.059 0.000 1.053 83 D HN 0.134 nan 8.370 nan 0.000 0.507 84 L N 1.334 122.669 121.223 0.186 0.000 2.769 84 L HA 0.250 4.586 4.340 -0.006 0.000 0.240 84 L C 1.559 178.575 176.870 0.243 0.000 1.163 84 L CA -0.261 54.694 54.840 0.192 0.000 0.962 84 L CB -0.150 42.018 42.059 0.181 0.000 1.258 84 L HN 0.547 nan 8.230 nan 0.000 0.513 85 G N 0.955 109.891 108.800 0.227 0.000 2.527 85 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.262 85 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.262 85 G C -0.251 174.761 174.900 0.187 0.000 1.153 85 G CA -0.360 44.851 45.100 0.186 0.000 0.954 85 G HN 0.290 nan 8.290 nan 0.000 0.552 86 N N -0.105 118.677 118.700 0.136 0.000 2.262 86 N HA 0.607 5.343 4.740 -0.006 0.000 0.295 86 N C -0.084 175.429 175.510 0.005 0.000 1.161 86 N CA 0.216 53.322 53.050 0.094 0.000 0.767 86 N CB 2.507 41.032 38.487 0.063 0.000 1.499 86 N HN 1.250 nan 8.380 nan 0.000 0.476 87 V N -1.407 118.463 119.914 -0.073 0.000 2.834 87 V HA 0.733 4.849 4.120 -0.006 0.000 0.313 87 V C 0.027 176.109 176.094 -0.020 0.000 1.060 87 V CA -0.263 61.936 62.300 -0.169 0.000 0.989 87 V CB 1.566 33.143 31.823 -0.410 0.000 1.041 87 V HN 0.578 nan 8.190 nan 0.000 0.459 88 T N 3.099 117.638 114.554 -0.025 0.000 2.809 88 T HA 0.758 5.104 4.350 -0.006 0.000 0.284 88 T C -0.064 174.652 174.700 0.026 0.000 0.992 88 T CA 0.092 62.207 62.100 0.025 0.000 0.957 88 T CB 1.187 70.057 68.868 0.004 0.000 0.942 88 T HN 1.322 nan 8.240 nan 0.000 0.439 89 A N 3.094 125.965 122.820 0.084 0.000 2.301 89 A HA 0.614 4.930 4.320 -0.006 0.000 0.312 89 A C 0.098 177.705 177.584 0.038 0.000 1.182 89 A CA -0.687 51.378 52.037 0.047 0.000 0.826 89 A CB 0.420 19.460 19.000 0.066 0.000 1.134 89 A HN 0.858 nan 8.150 nan 0.000 0.501 90 D N 0.694 121.103 120.400 0.014 0.000 2.384 90 D HA 0.142 4.778 4.640 -0.006 0.000 0.244 90 D C 1.161 177.471 176.300 0.015 0.000 1.251 90 D CA -0.234 53.772 54.000 0.011 0.000 0.961 90 D CB 0.628 41.428 40.800 0.000 0.000 1.116 90 D HN 0.343 nan 8.370 nan 0.000 0.484 91 K N 0.375 120.783 120.400 0.012 0.000 2.211 91 K HA -0.132 4.184 4.320 -0.006 0.000 0.204 91 K C 1.068 177.673 176.600 0.008 0.000 1.047 91 K CA 1.085 57.379 56.287 0.012 0.000 0.935 91 K CB -0.370 32.135 32.500 0.008 0.000 0.728 91 K HN 0.569 nan 8.250 nan 0.000 0.452 92 D N -0.857 119.545 120.400 0.003 0.000 2.363 92 D HA -0.023 4.613 4.640 -0.006 0.000 0.226 92 D C 1.105 177.401 176.300 -0.006 0.000 1.020 92 D CA 0.894 54.893 54.000 -0.002 0.000 0.892 92 D CB -0.192 40.606 40.800 -0.005 0.000 0.900 92 D HN 0.233 nan 8.370 nan 0.000 0.531 93 G N -0.835 107.963 108.800 -0.004 0.000 2.159 93 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.256 93 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.256 93 G C 0.072 174.951 174.900 -0.034 0.000 0.977 93 G CA 0.302 45.393 45.100 -0.015 0.000 0.652 93 G HN 0.417 nan 8.290 nan 0.000 0.531 94 V N 0.689 120.587 119.914 -0.028 0.000 2.472 94 V HA 0.799 4.915 4.120 -0.006 0.000 0.290 94 V C 0.571 176.641 176.094 -0.040 0.000 1.037 94 V CA -0.195 62.081 62.300 -0.039 0.000 0.908 94 V CB 1.704 33.510 31.823 -0.029 0.000 0.985 94 V HN 1.146 nan 8.190 nan 0.000 0.454 95 A N 3.223 126.004 122.820 -0.064 0.000 2.287 95 A HA 0.622 4.938 4.320 -0.006 0.000 0.317 95 A C -0.546 176.989 177.584 -0.083 0.000 1.220 95 A CA -0.644 51.348 52.037 -0.075 0.000 0.835 95 A CB 0.393 19.325 19.000 -0.114 0.000 1.180 95 A HN 0.765 nan 8.150 nan 0.000 0.500 96 D N 2.183 122.546 120.400 -0.061 0.000 2.295 96 D HA 0.353 4.989 4.640 -0.006 0.000 0.248 96 D C -0.386 175.873 176.300 -0.068 0.000 1.154 96 D CA 0.288 54.259 54.000 -0.048 0.000 0.857 96 D CB 1.656 42.442 40.800 -0.023 0.000 1.117 96 D HN 0.171 nan 8.370 nan 0.000 0.468 97 V N 2.051 121.920 119.914 -0.075 0.000 2.370 97 V HA 0.404 4.520 4.120 -0.006 0.000 0.279 97 V C 0.324 176.426 176.094 0.013 0.000 1.029 97 V CA -0.339 61.899 62.300 -0.105 0.000 0.870 97 V CB 1.504 33.205 31.823 -0.204 0.000 0.984 97 V HN 0.517 nan 8.190 nan 0.000 0.451 98 S N 6.386 122.097 115.700 0.020 0.000 2.511 98 S HA 0.659 5.125 4.470 -0.006 0.000 0.233 98 S C -1.126 173.511 174.600 0.062 0.000 1.104 98 S CA -0.385 57.858 58.200 0.072 0.000 1.129 98 S CB 0.217 63.440 63.200 0.039 0.000 1.159 98 S HN 0.556 nan 8.310 nan 0.000 0.451 99 I N 2.904 123.535 120.570 0.101 0.000 2.608 99 I HA 0.532 4.699 4.170 -0.006 0.000 0.295 99 I C -0.382 175.807 176.117 0.119 0.000 1.049 99 I CA -0.644 60.719 61.300 0.106 0.000 1.063 99 I CB 2.347 40.437 38.000 0.149 0.000 1.248 99 I HN 0.556 nan 8.210 nan 0.000 0.424 100 E N 3.621 123.880 120.200 0.098 0.000 2.210 100 E HA 0.449 4.795 4.350 -0.006 0.000 0.266 100 E C -1.827 174.834 176.600 0.102 0.000 0.883 100 E CA -0.536 55.926 56.400 0.103 0.000 0.761 100 E CB 1.998 31.740 29.700 0.070 0.000 1.156 100 E HN 0.509 nan 8.360 nan 0.000 0.412 101 D N 1.150 121.622 120.400 0.120 0.000 2.879 101 D HA 0.197 4.833 4.640 -0.006 0.000 0.236 101 D C -0.163 176.199 176.300 0.103 0.000 1.171 101 D CA -0.415 53.650 54.000 0.109 0.000 0.868 101 D CB 1.660 42.539 40.800 0.132 0.000 1.598 101 D HN 0.273 nan 8.370 nan 0.000 0.497 102 S N 1.420 117.169 115.700 0.082 0.000 2.540 102 S HA 0.098 4.564 4.470 -0.006 0.000 0.218 102 S C 1.063 175.715 174.600 0.086 0.000 0.977 102 S CA 0.009 58.255 58.200 0.078 0.000 0.918 102 S CB 0.301 63.537 63.200 0.058 0.000 0.806 102 S HN 0.278 nan 8.310 nan 0.000 0.496 103 V N 2.243 122.207 119.914 0.083 0.000 2.690 103 V HA 0.310 4.426 4.120 -0.006 0.000 0.240 103 V C 1.349 177.509 176.094 0.111 0.000 1.078 103 V CA 0.437 62.784 62.300 0.079 0.000 1.102 103 V CB -0.394 31.440 31.823 0.019 0.000 0.800 103 V HN 0.704 nan 8.190 nan 0.000 0.479 104 I N -0.725 119.914 120.570 0.114 0.000 3.045 104 I HA 0.373 4.539 4.170 -0.006 0.000 0.288 104 I C 0.162 176.371 176.117 0.152 0.000 1.238 104 I CA 0.729 62.117 61.300 0.147 0.000 1.396 104 I CB 0.492 38.578 38.000 0.143 0.000 1.355 104 I HN 0.152 nan 8.210 nan 0.000 0.601 105 S N 2.981 118.768 115.700 0.145 0.000 2.607 105 S HA 0.561 5.027 4.470 -0.006 0.000 0.273 105 S C -0.007 174.621 174.600 0.047 0.000 1.148 105 S CA -0.929 57.335 58.200 0.106 0.000 0.833 105 S CB 1.642 64.912 63.200 0.117 0.000 1.130 105 S HN 0.697 nan 8.310 nan 0.000 0.470 106 L N 2.309 123.550 121.223 0.030 0.000 2.700 106 L HA 0.354 4.690 4.340 -0.006 0.000 0.234 106 L C 0.329 177.197 176.870 -0.004 0.000 1.156 106 L CA -0.071 54.762 54.840 -0.011 0.000 0.946 106 L CB -0.114 41.946 42.059 0.001 0.000 1.216 106 L HN 0.659 nan 8.230 nan 0.000 0.493 107 S N -1.667 114.042 115.700 0.015 0.000 2.596 107 S HA 0.829 5.295 4.470 -0.006 0.000 0.270 107 S C -0.129 174.482 174.600 0.019 0.000 1.155 107 S CA -0.159 58.048 58.200 0.011 0.000 0.827 107 S CB 2.274 65.479 63.200 0.008 0.000 1.130 107 S HN 0.320 nan 8.310 nan 0.000 0.467 108 G N 1.407 110.212 108.800 0.009 0.000 2.681 108 G HA2 -0.161 3.795 3.960 -0.006 0.000 0.220 108 G HA3 -0.161 3.795 3.960 -0.006 0.000 0.220 108 G C 0.014 174.929 174.900 0.024 0.000 1.353 108 G CA 0.548 45.645 45.100 -0.005 0.000 0.872 108 G HN 0.987 nan 8.290 nan 0.000 0.557 109 D N -0.754 119.631 120.400 -0.025 0.000 2.264 109 D HA 0.002 4.638 4.640 -0.006 0.000 0.208 109 D C 1.818 178.306 176.300 0.314 0.000 0.966 109 D CA 1.607 55.641 54.000 0.058 0.000 0.864 109 D CB -0.168 40.594 40.800 -0.063 0.000 0.933 109 D HN 0.608 nan 8.370 nan 0.000 0.499 110 H N -1.268 117.890 119.070 0.147 0.000 2.519 110 H HA 0.215 4.767 4.556 -0.006 0.000 0.289 110 H C 0.336 175.816 175.328 0.255 0.000 1.040 110 H CA -0.916 55.270 56.048 0.230 0.000 1.165 110 H CB 0.192 30.018 29.762 0.107 0.000 1.462 110 H HN 0.071 nan 8.280 nan 0.000 0.555 111 C N 2.074 121.515 119.300 0.236 0.000 2.662 111 C HA 0.060 4.516 4.460 -0.006 0.000 0.420 111 C C 2.005 176.952 174.990 -0.072 0.000 1.314 111 C CA -0.198 58.857 59.018 0.061 0.000 1.963 111 C CB -0.954 26.788 27.740 0.004 0.000 2.686 111 C HN 0.728 nan 8.230 nan 0.000 0.609 112 I N 3.661 124.139 120.570 -0.153 0.000 4.018 112 I HA 0.375 4.541 4.170 -0.006 0.000 0.337 112 I C 0.421 176.344 176.117 -0.322 0.000 1.327 112 I CA -0.155 60.956 61.300 -0.314 0.000 1.100 112 I CB -0.313 37.535 38.000 -0.253 0.000 1.025 112 I HN 0.471 nan 8.210 nan 0.000 0.396 113 I N 3.459 123.880 120.570 -0.248 0.000 2.710 113 I HA 0.163 4.329 4.170 -0.006 0.000 0.286 113 I C 1.538 177.547 176.117 -0.180 0.000 1.181 113 I CA 1.443 62.618 61.300 -0.207 0.000 1.430 113 I CB 0.497 38.411 38.000 -0.144 0.000 1.367 113 I HN 0.539 nan 8.210 nan 0.000 0.577 114 G N 4.762 113.472 108.800 -0.150 0.000 2.179 114 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.260 114 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.260 114 G C 0.388 175.214 174.900 -0.124 0.000 0.977 114 G CA -0.230 44.803 45.100 -0.112 0.000 0.641 114 G HN 0.613 nan 8.290 nan 0.000 0.533 115 R N -0.498 119.890 120.500 -0.187 0.000 2.810 115 R HA 0.692 5.029 4.340 -0.006 0.000 0.245 115 R C -0.546 175.682 176.300 -0.119 0.000 1.168 115 R CA -0.374 55.612 56.100 -0.190 0.000 1.096 115 R CB 0.785 30.865 30.300 -0.366 0.000 1.259 115 R HN 0.108 nan 8.270 nan 0.000 0.518 116 T N 1.668 116.182 114.554 -0.066 0.000 2.779 116 T HA 0.287 4.633 4.350 -0.006 0.000 0.280 116 T C -0.816 173.871 174.700 -0.022 0.000 0.987 116 T CA -0.585 61.494 62.100 -0.035 0.000 0.966 116 T CB 1.032 69.891 68.868 -0.014 0.000 0.933 116 T HN 0.139 nan 8.240 nan 0.000 0.442 117 L N 5.263 126.462 121.223 -0.041 0.000 2.326 117 L HA 0.664 5.000 4.340 -0.006 0.000 0.278 117 L C -0.862 175.958 176.870 -0.082 0.000 1.092 117 L CA -0.045 54.758 54.840 -0.061 0.000 0.810 117 L CB 0.833 42.876 42.059 -0.028 0.000 1.153 117 L HN 0.419 nan 8.230 nan 0.000 0.439 118 V N 5.375 125.228 119.914 -0.103 0.000 2.656 118 V HA 0.531 4.647 4.120 -0.006 0.000 0.307 118 V C -0.733 175.316 176.094 -0.074 0.000 1.051 118 V CA -0.808 61.388 62.300 -0.173 0.000 0.893 118 V CB 2.036 33.624 31.823 -0.390 0.000 0.999 118 V HN 0.548 nan 8.190 nan 0.000 0.426 119 V N 4.386 124.268 119.914 -0.054 0.000 2.459 119 V HA 0.600 4.716 4.120 -0.006 0.000 0.295 119 V C -0.537 175.521 176.094 -0.060 0.000 1.029 119 V CA -0.204 62.139 62.300 0.072 0.000 0.874 119 V CB 1.472 33.376 31.823 0.136 0.000 0.985 119 V HN 0.922 nan 8.190 nan 0.000 0.438 120 H N 3.511 122.674 119.070 0.156 0.000 2.544 120 H HA 0.319 4.873 4.556 -0.004 0.000 0.342 120 H C 0.647 176.127 175.328 0.254 0.000 1.185 120 H CA -0.039 56.114 56.048 0.176 0.000 1.264 120 H CB 2.077 31.959 29.762 0.199 0.000 1.607 120 H HN 0.838 nan 8.280 nan 0.000 0.550 121 E N 1.240 121.643 120.200 0.337 0.000 2.085 121 E HA -0.130 4.216 4.350 -0.006 0.000 0.194 121 E C -0.370 176.360 176.600 0.218 0.000 0.994 121 E CA 1.316 57.878 56.400 0.271 0.000 0.801 121 E CB 0.357 30.165 29.700 0.181 0.000 0.743 121 E HN 0.444 nan 8.360 nan 0.000 0.453 122 K N -0.829 119.662 120.400 0.151 0.000 2.346 122 K HA 0.580 4.896 4.320 -0.006 0.000 0.238 122 K C -0.838 175.752 176.600 -0.017 0.000 1.039 122 K CA -0.619 55.675 56.287 0.013 0.000 0.861 122 K CB 1.571 34.092 32.500 0.035 0.000 1.278 122 K HN 0.022 nan 8.250 nan 0.000 0.460 123 A N 1.044 123.829 122.820 -0.057 0.000 2.445 123 A HA 0.045 4.362 4.320 -0.006 0.000 0.242 123 A C -0.397 177.211 177.584 0.040 0.000 1.075 123 A CA 0.062 52.086 52.037 -0.021 0.000 0.777 123 A CB 0.052 19.034 19.000 -0.030 0.000 1.013 123 A HN 0.667 nan 8.150 nan 0.000 0.493 124 D N 1.014 121.469 120.400 0.092 0.000 2.295 124 D HA 0.193 4.829 4.640 -0.006 0.000 0.248 124 D C 0.270 176.647 176.300 0.128 0.000 1.154 124 D CA -0.285 53.810 54.000 0.158 0.000 0.857 124 D CB 1.100 42.083 40.800 0.305 0.000 1.117 124 D HN 0.522 nan 8.370 nan 0.000 0.468 125 D N 3.842 124.309 120.400 0.111 0.000 2.349 125 D HA -0.061 4.575 4.640 -0.006 0.000 0.224 125 D C 1.101 177.462 176.300 0.100 0.000 1.029 125 D CA -0.065 53.984 54.000 0.083 0.000 0.879 125 D CB -0.499 40.332 40.800 0.051 0.000 0.906 125 D HN 0.547 nan 8.370 nan 0.000 0.528 126 L N -1.301 120.022 121.223 0.166 0.000 4.040 126 L HA -0.225 4.112 4.340 -0.006 0.000 0.410 126 L C 1.326 178.218 176.870 0.037 0.000 1.187 126 L CA 0.160 55.048 54.840 0.080 0.000 0.956 126 L CB -2.200 39.877 42.059 0.030 0.000 2.022 126 L HN 0.437 nan 8.230 nan 0.000 0.897 127 G N -1.055 107.837 108.800 0.153 0.000 2.162 127 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.260 127 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.260 127 G C 0.693 175.613 174.900 0.035 0.000 0.976 127 G CA 0.591 45.750 45.100 0.100 0.000 0.655 127 G HN 0.324 nan 8.290 nan 0.000 0.533 128 K N 0.689 121.109 120.400 0.033 0.000 2.399 128 K HA 0.307 4.623 4.320 -0.006 0.000 0.204 128 K C 1.485 178.094 176.600 0.015 0.000 1.023 128 K CA 0.494 56.790 56.287 0.014 0.000 1.127 128 K CB 0.580 33.086 32.500 0.010 0.000 0.856 128 K HN 0.485 nan 8.250 nan 0.000 0.514 129 G N -0.556 108.256 108.800 0.020 0.000 2.588 129 G HA2 0.311 4.267 3.960 -0.006 0.000 0.281 129 G HA3 0.311 4.267 3.960 -0.006 0.000 0.281 129 G C 1.046 175.950 174.900 0.006 0.000 1.236 129 G CA -0.165 44.942 45.100 0.013 0.000 0.969 129 G HN 0.122 nan 8.290 nan 0.000 0.504 130 G N -0.451 108.351 108.800 0.003 0.000 2.471 130 G HA2 -0.012 3.944 3.960 -0.006 0.000 0.219 130 G HA3 -0.012 3.944 3.960 -0.006 0.000 0.219 130 G C 0.753 175.652 174.900 -0.002 0.000 1.125 130 G CA 1.114 46.214 45.100 0.000 0.000 0.775 130 G HN 0.836 nan 8.290 nan 0.000 0.548 131 N N -0.892 117.806 118.700 -0.003 0.000 2.653 131 N HA 0.290 5.026 4.740 -0.006 0.000 0.294 131 N C 0.850 176.354 175.510 -0.010 0.000 1.305 131 N CA -0.249 52.797 53.050 -0.007 0.000 0.827 131 N CB 0.852 39.335 38.487 -0.008 0.000 1.415 131 N HN 0.061 nan 8.380 nan 0.000 0.546 132 E N -0.498 119.695 120.200 -0.013 0.000 2.150 132 E HA -0.174 4.172 4.350 -0.006 0.000 0.193 132 E C 1.228 177.813 176.600 -0.026 0.000 0.985 132 E CA 1.406 57.797 56.400 -0.016 0.000 0.814 132 E CB -0.191 29.500 29.700 -0.015 0.000 0.752 132 E HN 0.695 nan 8.360 nan 0.000 0.466 133 E N 0.607 120.788 120.200 -0.031 0.000 2.204 133 E HA -0.136 4.210 4.350 -0.006 0.000 0.194 133 E C 1.906 178.464 176.600 -0.071 0.000 0.989 133 E CA 1.151 57.518 56.400 -0.054 0.000 0.824 133 E CB -0.520 29.150 29.700 -0.049 0.000 0.756 133 E HN 0.278 nan 8.360 nan 0.000 0.477 134 S N -0.860 114.816 115.700 -0.039 0.000 2.383 134 S HA -0.170 4.296 4.470 -0.006 0.000 0.229 134 S C 1.828 176.433 174.600 0.009 0.000 1.030 134 S CA 1.946 60.134 58.200 -0.019 0.000 1.002 134 S CB -0.613 62.593 63.200 0.010 0.000 0.829 134 S HN 0.567 nan 8.310 nan 0.000 0.467 135 T N -1.896 112.659 114.554 0.001 0.000 3.169 135 T HA 0.311 4.657 4.350 -0.006 0.000 0.250 135 T C 1.171 175.880 174.700 0.014 0.000 1.111 135 T CA 0.064 62.176 62.100 0.020 0.000 1.010 135 T CB 0.060 68.925 68.868 -0.004 0.000 0.984 135 T HN 0.407 nan 8.240 nan 0.000 0.537 136 K N 0.837 121.204 120.400 -0.055 0.000 2.353 136 K HA 0.130 4.446 4.320 -0.006 0.000 0.206 136 K C 2.144 178.538 176.600 -0.344 0.000 1.191 136 K CA 0.970 57.202 56.287 -0.092 0.000 0.897 136 K CB 0.451 32.888 32.500 -0.106 0.000 1.283 136 K HN 0.385 nan 8.250 nan 0.000 0.477 137 T N -3.236 111.034 114.554 -0.472 0.000 2.975 137 T HA 0.232 4.578 4.350 -0.006 0.000 0.261 137 T C 1.321 175.600 174.700 -0.702 0.000 0.984 137 T CA 0.501 62.222 62.100 -0.632 0.000 0.911 137 T CB 1.035 69.706 68.868 -0.329 0.000 1.127 137 T HN 0.330 nan 8.240 nan 0.000 0.514 138 G N 2.463 110.899 108.800 -0.607 0.000 2.168 138 G HA2 -0.362 3.594 3.960 -0.006 0.000 0.263 138 G HA3 -0.362 3.594 3.960 -0.006 0.000 0.263 138 G C 0.376 175.223 174.900 -0.087 0.000 0.977 138 G CA 0.215 45.179 45.100 -0.225 0.000 0.659 138 G HN 0.795 nan 8.290 nan 0.000 0.533 139 N N -2.177 116.455 118.700 -0.113 0.000 2.747 139 N HA -0.191 4.546 4.740 -0.006 0.000 0.249 139 N C 1.335 176.828 175.510 -0.028 0.000 1.107 139 N CA 1.374 54.393 53.050 -0.052 0.000 0.707 139 N CB -1.156 37.318 38.487 -0.022 0.000 1.054 139 N HN 1.461 nan 8.380 nan 0.000 0.555 140 A N -0.103 122.679 122.820 -0.063 0.000 2.208 140 A HA 0.539 4.855 4.320 -0.006 0.000 0.209 140 A C 1.644 179.261 177.584 0.056 0.000 1.161 140 A CA 1.265 53.279 52.037 -0.039 0.000 0.782 140 A CB -0.252 18.637 19.000 -0.185 0.000 0.816 140 A HN 1.097 nan 8.150 nan 0.000 0.477 141 G N -0.372 108.471 108.800 0.072 0.000 2.584 141 G HA2 -0.056 3.900 3.960 -0.006 0.000 0.229 141 G HA3 -0.056 3.900 3.960 -0.006 0.000 0.229 141 G C 0.386 175.459 174.900 0.289 0.000 1.320 141 G CA 0.229 45.417 45.100 0.146 0.000 0.891 141 G HN 1.708 nan 8.290 nan 0.000 0.573 142 S N -0.507 115.324 115.700 0.218 0.000 2.606 142 S HA 0.561 5.027 4.470 -0.006 0.000 0.257 142 S C 0.482 175.190 174.600 0.182 0.000 1.327 142 S CA 0.462 58.773 58.200 0.185 0.000 0.984 142 S CB 0.858 64.120 63.200 0.103 0.000 0.941 142 S HN 0.841 nan 8.310 nan 0.000 0.576 143 R N 1.035 121.552 120.500 0.029 0.000 2.215 143 R HA 0.369 4.705 4.340 -0.006 0.000 0.337 143 R C 0.458 176.702 176.300 -0.092 0.000 1.010 143 R CA -0.294 55.713 56.100 -0.156 0.000 0.871 143 R CB 0.485 30.674 30.300 -0.185 0.000 1.134 143 R HN 0.620 nan 8.270 nan 0.000 0.477 144 L N 1.350 122.526 121.223 -0.078 0.000 2.179 144 L HA 0.157 4.493 4.340 -0.006 0.000 0.208 144 L C 0.830 177.664 176.870 -0.060 0.000 1.096 144 L CA 0.663 55.477 54.840 -0.042 0.000 0.779 144 L CB 0.019 42.062 42.059 -0.026 0.000 0.922 144 L HN 0.598 nan 8.230 nan 0.000 0.443 145 A N -1.104 121.666 122.820 -0.083 0.000 2.605 145 A HA 0.600 4.916 4.320 -0.006 0.000 0.294 145 A C -1.144 176.390 177.584 -0.083 0.000 1.062 145 A CA -0.570 51.426 52.037 -0.068 0.000 0.682 145 A CB 1.103 20.074 19.000 -0.048 0.000 1.278 145 A HN 0.215 nan 8.150 nan 0.000 0.410 146 c N -0.745 117.815 118.600 -0.066 0.000 3.321 146 c HA 1.063 5.630 4.570 -0.006 0.000 0.329 146 c C 0.097 174.163 174.090 -0.040 0.000 1.394 146 c CA -0.035 56.252 56.329 -0.069 0.000 1.291 146 c CB 1.224 43.667 42.510 -0.111 0.000 1.606 146 c HN 2.536 nan 8.230 nan 0.000 0.463 147 G N -0.195 108.586 108.800 -0.032 0.000 2.646 147 G HA2 0.620 4.576 3.960 -0.006 0.000 0.291 147 G HA3 0.620 4.576 3.960 -0.006 0.000 0.291 147 G C -1.665 173.221 174.900 -0.024 0.000 1.445 147 G CA -0.489 44.599 45.100 -0.021 0.000 0.814 147 G HN 1.314 nan 8.290 nan 0.000 0.495 148 V N 1.241 121.141 119.914 -0.025 0.000 2.530 148 V HA 0.275 4.392 4.120 -0.006 0.000 0.282 148 V C 0.581 176.648 176.094 -0.046 0.000 1.048 148 V CA -0.280 61.997 62.300 -0.037 0.000 0.997 148 V CB 1.115 32.919 31.823 -0.031 0.000 0.987 148 V HN 0.525 nan 8.190 nan 0.000 0.477 149 I N 4.541 125.060 120.570 -0.085 0.000 2.452 149 I HA 0.424 4.590 4.170 -0.006 0.000 0.287 149 I C 0.998 177.044 176.117 -0.118 0.000 1.079 149 I CA 0.631 61.854 61.300 -0.128 0.000 1.387 149 I CB 0.574 38.402 38.000 -0.286 0.000 1.404 149 I HN 0.743 nan 8.210 nan 0.000 0.522 150 G N 6.427 115.180 108.800 -0.077 0.000 2.511 150 G HA2 0.694 4.650 3.960 -0.006 0.000 0.318 150 G HA3 0.694 4.650 3.960 -0.006 0.000 0.318 150 G C -0.505 174.363 174.900 -0.053 0.000 1.210 150 G CA -0.846 44.219 45.100 -0.059 0.000 0.969 150 G HN 0.474 nan 8.290 nan 0.000 0.484 151 I N 1.097 121.642 120.570 -0.041 0.000 2.556 151 I HA 0.378 4.544 4.170 -0.006 0.000 0.284 151 I C 0.869 176.982 176.117 -0.006 0.000 1.114 151 I CA -0.004 61.282 61.300 -0.024 0.000 1.418 151 I CB 1.195 39.183 38.000 -0.020 0.000 1.394 151 I HN 0.486 nan 8.210 nan 0.000 0.552 152 A N 6.048 128.873 122.820 0.009 0.000 2.330 152 A HA 0.487 4.803 4.320 -0.006 0.000 0.329 152 A C -0.307 177.292 177.584 0.026 0.000 1.135 152 A CA -0.586 51.462 52.037 0.018 0.000 0.817 152 A CB 1.369 20.386 19.000 0.027 0.000 1.269 152 A HN 0.742 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.816 119.800 0.027 0.000 2.315 153 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 153 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481