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 2zky_1_H DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE 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 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 T N -2.996 111.585 114.554 0.045 0.000 2.971 2 T HA 0.400 4.750 4.350 -0.000 0.000 0.252 2 T C 0.483 175.239 174.700 0.093 0.000 1.022 2 T CA 0.373 62.512 62.100 0.066 0.000 0.980 2 T CB 0.197 69.103 68.868 0.064 0.000 1.044 2 T HN 0.352 nan 8.240 nan 0.000 0.501 3 K N 0.802 121.252 120.400 0.083 0.000 2.443 3 K HA 0.780 5.100 4.320 -0.000 0.000 0.252 3 K C -1.435 175.211 176.600 0.077 0.000 0.933 3 K CA -0.657 55.692 56.287 0.102 0.000 0.792 3 K CB 2.334 34.894 32.500 0.100 0.000 1.185 3 K HN 0.316 nan 8.250 nan 0.000 0.425 4 A N 2.010 124.897 122.820 0.111 0.000 2.469 4 A HA 0.852 5.172 4.320 -0.000 0.000 0.299 4 A C -1.572 176.121 177.584 0.181 0.000 1.098 4 A CA -0.695 51.399 52.037 0.094 0.000 0.737 4 A CB 1.938 20.937 19.000 -0.002 0.000 1.312 4 A HN 0.444 nan 8.150 nan 0.000 0.414 5 V N -0.561 119.433 119.914 0.134 0.000 3.206 5 V HA 0.762 4.882 4.120 -0.000 0.000 0.305 5 V C -1.473 174.695 176.094 0.122 0.000 1.257 5 V CA -0.135 62.231 62.300 0.110 0.000 1.057 5 V CB 2.073 33.890 31.823 -0.010 0.000 1.075 5 V HN 1.836 nan 8.190 nan 0.000 0.443 6 C N 3.599 122.954 119.300 0.091 0.000 2.871 6 C HA 0.727 5.187 4.460 -0.000 0.000 0.378 6 C C -1.228 173.772 174.990 0.017 0.000 1.052 6 C CA -0.338 58.725 59.018 0.075 0.000 1.250 6 C CB 0.630 28.479 27.740 0.181 0.000 1.689 6 C HN 0.826 nan 8.230 nan 0.000 0.506 7 V N 7.146 127.060 119.914 -0.000 0.000 2.370 7 V HA 0.411 4.531 4.120 -0.000 0.000 0.279 7 V C 0.085 176.172 176.094 -0.013 0.000 1.029 7 V CA -0.212 62.081 62.300 -0.013 0.000 0.870 7 V CB 1.371 33.185 31.823 -0.016 0.000 0.984 7 V HN 0.761 nan 8.190 nan 0.000 0.451 8 L N 6.506 127.721 121.223 -0.013 0.000 2.289 8 L HA 0.641 4.981 4.340 -0.000 0.000 0.285 8 L C 0.047 176.902 176.870 -0.025 0.000 1.049 8 L CA -0.359 54.470 54.840 -0.018 0.000 0.804 8 L CB 1.014 43.069 42.059 -0.007 0.000 1.195 8 L HN 0.506 nan 8.230 nan 0.000 0.428 9 K N 2.071 122.453 120.400 -0.032 0.000 2.536 9 K HA 0.792 5.112 4.320 -0.000 0.000 0.269 9 K C -0.436 176.141 176.600 -0.038 0.000 0.965 9 K CA -0.656 55.613 56.287 -0.031 0.000 0.860 9 K CB 2.663 35.148 32.500 -0.026 0.000 1.423 9 K HN 0.730 nan 8.250 nan 0.000 0.438 10 G N -0.109 108.671 108.800 -0.034 0.000 2.782 10 G HA2 0.229 4.189 3.960 -0.000 0.000 0.304 10 G HA3 0.229 4.189 3.960 -0.000 0.000 0.304 10 G C -0.547 174.338 174.900 -0.025 0.000 1.315 10 G CA -0.370 44.709 45.100 -0.035 0.000 0.791 10 G HN 0.371 nan 8.290 nan 0.000 0.519 11 D N -0.399 119.988 120.400 -0.022 0.000 2.317 11 D HA 0.138 4.778 4.640 -0.000 0.000 0.211 11 D C 1.550 177.843 176.300 -0.011 0.000 0.966 11 D CA 1.158 55.150 54.000 -0.014 0.000 0.876 11 D CB 0.357 41.151 40.800 -0.010 0.000 0.927 11 D HN 0.429 nan 8.370 nan 0.000 0.519 12 G N 0.673 109.465 108.800 -0.013 0.000 2.890 12 G HA2 0.286 4.246 3.960 -0.000 0.000 0.189 12 G HA3 0.286 4.246 3.960 -0.000 0.000 0.189 12 G C -1.625 173.266 174.900 -0.014 0.000 1.342 12 G CA -0.445 44.649 45.100 -0.010 0.000 1.026 12 G HN -0.071 nan 8.290 nan 0.000 0.579 13 P HA 0.127 nan 4.420 nan 0.000 0.245 13 P C 0.221 177.506 177.300 -0.025 0.000 1.206 13 P CA 0.042 63.132 63.100 -0.016 0.000 0.781 13 P CB 0.261 31.953 31.700 -0.012 0.000 0.994 14 V N 2.819 122.713 119.914 -0.033 0.000 2.572 14 V HA 0.136 4.256 4.120 -0.000 0.000 0.291 14 V C 0.515 176.586 176.094 -0.039 0.000 1.039 14 V CA 0.427 62.699 62.300 -0.047 0.000 1.055 14 V CB 0.071 31.855 31.823 -0.065 0.000 0.969 14 V HN 0.354 nan 8.190 nan 0.000 0.482 15 Q N 3.631 123.409 119.800 -0.038 0.000 2.594 15 Q HA 0.745 5.085 4.340 -0.000 0.000 0.278 15 Q C -0.679 175.305 176.000 -0.027 0.000 0.961 15 Q CA -0.693 55.092 55.803 -0.029 0.000 0.844 15 Q CB 2.262 30.985 28.738 -0.025 0.000 1.475 15 Q HN 0.893 nan 8.270 nan 0.000 0.389 16 G N 0.791 109.577 108.800 -0.022 0.000 2.441 16 G HA2 0.548 4.508 3.960 -0.000 0.000 0.294 16 G HA3 0.548 4.508 3.960 -0.000 0.000 0.294 16 G C -1.798 173.086 174.900 -0.027 0.000 1.393 16 G CA -0.840 44.246 45.100 -0.024 0.000 0.796 16 G HN 0.565 nan 8.290 nan 0.000 0.494 17 I N 0.797 121.341 120.570 -0.043 0.000 2.466 17 I HA 0.462 4.632 4.170 -0.000 0.000 0.289 17 I C -0.840 175.201 176.117 -0.126 0.000 1.026 17 I CA -0.850 60.408 61.300 -0.069 0.000 1.078 17 I CB 1.982 39.939 38.000 -0.071 0.000 1.249 17 I HN 0.158 nan 8.210 nan 0.000 0.429 18 I N 5.478 125.956 120.570 -0.154 0.000 2.465 18 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 18 I C -0.491 175.326 176.117 -0.500 0.000 1.014 18 I CA -0.612 60.505 61.300 -0.305 0.000 1.093 18 I CB 1.846 39.735 38.000 -0.184 0.000 1.267 18 I HN 0.541 nan 8.210 nan 0.000 0.431 19 N N 5.752 123.935 118.700 -0.861 0.000 2.405 19 N HA 0.550 5.290 4.740 -0.000 0.000 0.299 19 N C -1.338 173.573 175.510 -0.997 0.000 1.075 19 N CA -0.270 52.175 53.050 -1.009 0.000 0.884 19 N CB 2.187 39.560 38.487 -1.856 0.000 1.194 19 N HN 0.257 nan 8.380 nan 0.000 0.491 20 F N 0.404 120.165 119.950 -0.316 0.000 2.499 20 F HA 0.301 4.828 4.527 -0.000 0.000 0.333 20 F C 0.494 176.310 175.800 0.026 0.000 1.138 20 F CA -0.719 57.236 58.000 -0.076 0.000 0.945 20 F CB 1.835 40.813 39.000 -0.036 0.000 1.181 20 F HN 0.286 nan 8.300 nan 0.000 0.435 21 E N 3.139 123.537 120.200 0.329 0.000 2.210 21 E HA 0.319 4.669 4.350 -0.000 0.000 0.266 21 E C -1.453 175.290 176.600 0.238 0.000 0.883 21 E CA -0.737 55.852 56.400 0.315 0.000 0.761 21 E CB 1.759 31.739 29.700 0.466 0.000 1.156 21 E HN 0.700 nan 8.360 nan 0.000 0.412 22 Q N 4.491 124.394 119.800 0.173 0.000 2.394 22 Q HA 0.239 4.579 4.340 -0.000 0.000 0.261 22 Q C -0.231 175.827 176.000 0.098 0.000 1.023 22 Q CA -0.359 55.522 55.803 0.130 0.000 0.720 22 Q CB 0.999 29.804 28.738 0.112 0.000 1.241 22 Q HN 0.513 nan 8.270 nan 0.000 0.483 23 K N 1.840 122.291 120.400 0.086 0.000 2.365 23 K HA 0.022 4.342 4.320 -0.000 0.000 0.199 23 K C -0.342 176.288 176.600 0.049 0.000 1.045 23 K CA 0.868 57.193 56.287 0.063 0.000 0.962 23 K CB 0.422 32.953 32.500 0.052 0.000 0.759 23 K HN 0.529 nan 8.250 nan 0.000 0.469 24 E N -0.841 119.389 120.200 0.049 0.000 2.314 24 E HA 0.067 4.416 4.350 -0.000 0.000 0.272 24 E C 0.258 176.880 176.600 0.036 0.000 0.884 24 E CA -0.330 56.092 56.400 0.037 0.000 0.753 24 E CB 1.962 31.681 29.700 0.031 0.000 1.213 24 E HN -0.009 nan 8.360 nan 0.000 0.432 25 S N 2.694 118.410 115.700 0.027 0.000 2.389 25 S HA -0.296 4.174 4.470 -0.000 0.000 0.229 25 S C 1.046 175.656 174.600 0.018 0.000 1.048 25 S CA 2.044 60.256 58.200 0.020 0.000 1.117 25 S CB -0.599 62.607 63.200 0.011 0.000 1.020 25 S HN 0.685 nan 8.310 nan 0.000 0.430 26 N N 2.247 120.955 118.700 0.012 0.000 2.758 26 N HA 0.522 5.262 4.740 -0.000 0.000 0.293 26 N C -0.087 175.436 175.510 0.022 0.000 1.273 26 N CA 0.081 53.136 53.050 0.008 0.000 1.022 26 N CB 0.389 38.873 38.487 -0.004 0.000 1.334 26 N HN 0.572 nan 8.380 nan 0.000 0.519 27 G N -0.175 108.647 108.800 0.036 0.000 2.816 27 G HA2 0.617 4.577 3.960 -0.000 0.000 0.288 27 G HA3 0.617 4.577 3.960 -0.000 0.000 0.288 27 G C -3.006 171.932 174.900 0.064 0.000 1.334 27 G CA -1.783 43.344 45.100 0.045 0.000 0.978 27 G HN 0.129 nan 8.290 nan 0.000 0.493 28 P HA 0.299 nan 4.420 nan 0.000 0.275 28 P C -0.553 176.813 177.300 0.111 0.000 1.228 28 P CA -0.187 62.965 63.100 0.087 0.000 0.786 28 P CB 1.718 33.462 31.700 0.073 0.000 0.927 29 V N 4.044 124.043 119.914 0.142 0.000 2.370 29 V HA 0.228 4.348 4.120 -0.000 0.000 0.279 29 V C 0.820 177.038 176.094 0.207 0.000 1.029 29 V CA -0.513 61.902 62.300 0.191 0.000 0.870 29 V CB 0.839 32.803 31.823 0.234 0.000 0.984 29 V HN 0.457 nan 8.190 nan 0.000 0.451 30 K N 3.260 123.797 120.400 0.228 0.000 2.249 30 K HA 0.620 4.940 4.320 -0.000 0.000 0.280 30 K C -0.984 175.788 176.600 0.285 0.000 1.033 30 K CA -0.390 56.046 56.287 0.247 0.000 0.946 30 K CB 1.666 34.321 32.500 0.258 0.000 1.005 30 K HN 0.466 nan 8.250 nan 0.000 0.469 31 V N 4.013 124.056 119.914 0.214 0.000 2.447 31 V HA 0.417 4.537 4.120 -0.000 0.000 0.292 31 V C -1.226 174.931 176.094 0.105 0.000 1.021 31 V CA -0.820 61.482 62.300 0.004 0.000 0.850 31 V CB 0.414 32.253 31.823 0.027 0.000 1.005 31 V HN 0.899 nan 8.190 nan 0.000 0.426 32 W N 3.993 125.179 121.300 -0.190 0.000 3.127 32 W HA 0.953 5.613 4.660 -0.000 0.000 0.330 32 W C -0.182 176.256 176.519 -0.135 0.000 1.187 32 W CA -0.280 56.985 57.345 -0.134 0.000 1.198 32 W CB 1.599 31.007 29.460 -0.086 0.000 1.408 32 W HN 0.911 nan 8.180 nan 0.000 0.529 33 G N 0.603 109.401 108.800 -0.004 0.000 2.321 33 G HA2 0.454 4.414 3.960 -0.000 0.000 0.296 33 G HA3 0.454 4.414 3.960 -0.000 0.000 0.296 33 G C -1.849 173.039 174.900 -0.020 0.000 1.287 33 G CA -0.460 44.581 45.100 -0.097 0.000 0.846 33 G HN 0.881 nan 8.290 nan 0.000 0.508 34 S N -0.783 114.895 115.700 -0.036 0.000 2.557 34 S HA 0.775 5.245 4.470 -0.000 0.000 0.291 34 S C -0.870 173.706 174.600 -0.039 0.000 1.116 34 S CA -0.657 57.527 58.200 -0.027 0.000 0.992 34 S CB 0.734 63.931 63.200 -0.005 0.000 1.028 34 S HN 0.599 nan 8.310 nan 0.000 0.484 35 I N 5.006 125.546 120.570 -0.050 0.000 2.466 35 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 35 I C -0.282 175.801 176.117 -0.056 0.000 1.026 35 I CA -0.792 60.478 61.300 -0.050 0.000 1.078 35 I CB 2.074 40.039 38.000 -0.058 0.000 1.249 35 I HN 0.598 nan 8.210 nan 0.000 0.429 36 K N 3.286 123.658 120.400 -0.047 0.000 2.258 36 K HA 0.846 5.166 4.320 -0.000 0.000 0.236 36 K C 0.630 177.200 176.600 -0.050 0.000 1.008 36 K CA -0.381 55.880 56.287 -0.043 0.000 0.869 36 K CB 1.939 34.422 32.500 -0.028 0.000 1.171 36 K HN 0.718 nan 8.250 nan 0.000 0.447 37 G N 0.116 108.890 108.800 -0.042 0.000 2.176 37 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 37 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 37 G C -0.179 174.687 174.900 -0.057 0.000 0.979 37 G CA 0.137 45.214 45.100 -0.039 0.000 0.641 37 G HN 0.384 nan 8.290 nan 0.000 0.530 38 L N 1.843 123.011 121.223 -0.092 0.000 2.375 38 L HA 0.533 4.873 4.340 -0.000 0.000 0.271 38 L C 1.499 178.365 176.870 -0.006 0.000 1.107 38 L CA -0.184 54.561 54.840 -0.159 0.000 0.806 38 L CB 1.090 42.947 42.059 -0.337 0.000 1.146 38 L HN 0.354 nan 8.230 nan 0.000 0.447 39 T N -1.333 113.294 114.554 0.121 0.000 2.913 39 T HA 0.111 4.461 4.350 -0.000 0.000 0.297 39 T C 0.028 174.861 174.700 0.222 0.000 1.029 39 T CA -0.801 61.401 62.100 0.171 0.000 1.104 39 T CB 1.047 70.025 68.868 0.183 0.000 0.964 39 T HN 0.632 nan 8.240 nan 0.000 0.532 40 E N 1.025 121.292 120.200 0.112 0.000 2.502 40 E HA 0.385 4.735 4.350 -0.000 0.000 0.261 40 E C 0.764 177.411 176.600 0.078 0.000 0.974 40 E CA 0.817 57.268 56.400 0.085 0.000 0.936 40 E CB -0.508 29.219 29.700 0.044 0.000 0.926 40 E HN 1.133 nan 8.360 nan 0.000 0.459 41 G N 2.510 111.352 108.800 0.070 0.000 2.318 41 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.367 41 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.367 41 G C -1.049 173.854 174.900 0.004 0.000 1.260 41 G CA -0.584 44.520 45.100 0.008 0.000 1.055 41 G HN 0.551 nan 8.290 nan 0.000 0.484 42 L N 1.368 122.534 121.223 -0.097 0.000 2.326 42 L HA 0.585 4.925 4.340 -0.000 0.000 0.278 42 L C 0.129 176.838 176.870 -0.268 0.000 1.092 42 L CA -0.622 54.168 54.840 -0.084 0.000 0.810 42 L CB 1.071 43.102 42.059 -0.046 0.000 1.153 42 L HN 0.550 nan 8.230 nan 0.000 0.439 43 H N 1.601 120.697 119.070 0.042 0.000 2.856 43 H HA 0.216 4.772 4.556 -0.000 0.000 0.355 43 H C -0.047 175.342 175.328 0.103 0.000 1.079 43 H CA -0.686 55.411 56.048 0.082 0.000 1.240 43 H CB 2.061 31.868 29.762 0.074 0.000 1.701 43 H HN 0.766 nan 8.280 nan 0.000 0.527 44 G N 1.470 110.411 108.800 0.234 0.000 2.484 44 G HA2 0.153 4.112 3.960 -0.000 0.000 0.235 44 G HA3 0.153 4.112 3.960 -0.000 0.000 0.235 44 G C -0.922 174.000 174.900 0.037 0.000 1.282 44 G CA 0.154 45.307 45.100 0.088 0.000 0.857 44 G HN 0.392 nan 8.290 nan 0.000 0.571 45 F N 2.480 122.125 119.950 -0.507 0.000 2.716 45 F HA 0.456 4.983 4.527 -0.000 0.000 0.354 45 F C -0.377 175.209 175.800 -0.356 0.000 1.168 45 F CA -0.901 56.926 58.000 -0.289 0.000 1.045 45 F CB 1.026 39.980 39.000 -0.078 0.000 1.311 45 F HN 0.628 nan 8.300 nan 0.000 0.477 46 H N 2.450 121.502 119.070 -0.031 0.000 2.928 46 H HA 0.677 5.233 4.556 -0.000 0.000 0.371 46 H C -1.232 174.068 175.328 -0.045 0.000 1.186 46 H CA -1.433 54.555 56.048 -0.100 0.000 1.134 46 H CB 2.038 31.598 29.762 -0.337 0.000 1.824 46 H HN 0.154 nan 8.280 nan 0.000 0.554 47 V N 2.938 122.910 119.914 0.097 0.000 2.364 47 V HA 0.114 4.234 4.120 -0.000 0.000 0.272 47 V C 0.203 176.392 176.094 0.159 0.000 1.036 47 V CA -0.376 61.969 62.300 0.076 0.000 0.880 47 V CB -0.004 31.829 31.823 0.016 0.000 0.991 47 V HN 0.744 nan 8.190 nan 0.000 0.460 48 H N 2.534 121.611 119.070 0.011 0.000 2.509 48 H HA 0.203 4.759 4.556 -0.000 0.000 0.359 48 H C 0.946 176.220 175.328 -0.091 0.000 1.253 48 H CA -0.354 55.720 56.048 0.043 0.000 1.373 48 H CB 1.960 31.775 29.762 0.088 0.000 1.555 48 H HN 0.712 nan 8.280 nan 0.000 0.586 49 E N 1.076 121.237 120.200 -0.065 0.000 2.051 49 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 49 E C -0.437 175.826 176.600 -0.563 0.000 0.991 49 E CA 1.060 57.214 56.400 -0.411 0.000 0.799 49 E CB 0.214 29.456 29.700 -0.762 0.000 0.748 49 E HN 0.245 nan 8.360 nan 0.000 0.449 50 F N -0.685 119.272 119.950 0.012 0.000 2.422 50 F HA 0.416 4.943 4.527 -0.000 0.000 0.333 50 F C 1.047 176.817 175.800 -0.049 0.000 1.095 50 F CA -0.706 57.277 58.000 -0.028 0.000 1.038 50 F CB 1.725 40.724 39.000 -0.003 0.000 1.156 50 F HN -0.100 nan 8.300 nan 0.000 0.483 51 G N 0.986 109.866 108.800 0.134 0.000 3.530 51 G HA2 0.037 3.997 3.960 -0.000 0.000 0.269 51 G HA3 0.037 3.997 3.960 -0.000 0.000 0.269 51 G C -0.618 174.309 174.900 0.045 0.000 1.314 51 G CA -0.127 44.995 45.100 0.036 0.000 1.441 51 G HN 0.498 nan 8.290 nan 0.000 0.595 52 D N 0.183 120.632 120.400 0.082 0.000 2.392 52 D HA 0.102 4.742 4.640 -0.000 0.000 0.228 52 D C 0.410 176.720 176.300 0.016 0.000 1.074 52 D CA -0.506 53.514 54.000 0.032 0.000 0.838 52 D CB 0.548 41.352 40.800 0.007 0.000 1.067 52 D HN 0.228 nan 8.370 nan 0.000 0.511 53 N N 2.354 121.051 118.700 -0.004 0.000 2.203 53 N HA -0.074 4.666 4.740 -0.000 0.000 0.207 53 N C 1.193 176.694 175.510 -0.016 0.000 1.130 53 N CA 0.164 53.206 53.050 -0.013 0.000 0.861 53 N CB 0.542 39.017 38.487 -0.020 0.000 1.005 53 N HN 0.431 nan 8.380 nan 0.000 0.507 54 T N -1.811 112.733 114.554 -0.017 0.000 2.737 54 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 54 T C 1.353 176.044 174.700 -0.016 0.000 1.040 54 T CA 1.209 63.298 62.100 -0.019 0.000 1.142 54 T CB -0.245 68.608 68.868 -0.025 0.000 0.861 54 T HN 0.168 nan 8.240 nan 0.000 0.456 55 A N 1.034 123.846 122.820 -0.013 0.000 3.012 55 A HA 0.709 5.029 4.320 -0.000 0.000 0.295 55 A C 1.343 178.921 177.584 -0.010 0.000 1.338 55 A CA 0.131 52.163 52.037 -0.010 0.000 0.981 55 A CB -1.206 17.790 19.000 -0.006 0.000 1.091 55 A HN 1.246 nan 8.150 nan 0.000 0.602 56 G N -0.845 107.946 108.800 -0.015 0.000 2.528 56 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.262 56 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.262 56 G C 0.941 175.823 174.900 -0.030 0.000 1.200 56 G CA 0.060 45.147 45.100 -0.022 0.000 0.951 56 G HN 0.805 nan 8.290 nan 0.000 0.566 57 c N 0.725 119.298 118.600 -0.044 0.000 2.562 57 c HA 0.274 4.844 4.570 -0.000 0.000 0.266 57 c C 2.993 177.054 174.090 -0.047 0.000 1.382 57 c CA 1.464 57.748 56.329 -0.075 0.000 1.742 57 c CB -1.385 41.051 42.510 -0.124 0.000 1.812 57 c HN 0.811 nan 8.230 nan 0.000 0.559 58 T N 1.724 116.272 114.554 -0.011 0.000 2.746 58 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 58 T C 1.801 176.531 174.700 0.050 0.000 1.039 58 T CA 1.997 64.111 62.100 0.024 0.000 1.142 58 T CB -0.297 68.584 68.868 0.022 0.000 0.866 58 T HN 0.725 nan 8.240 nan 0.000 0.444 59 S N 1.139 116.861 115.700 0.037 0.000 2.720 59 S HA 0.378 4.848 4.470 -0.000 0.000 0.222 59 S C 1.846 176.521 174.600 0.125 0.000 0.958 59 S CA 0.249 58.483 58.200 0.057 0.000 0.943 59 S CB -0.249 62.959 63.200 0.013 0.000 0.779 59 S HN 0.478 nan 8.310 nan 0.000 0.526 60 A N 1.186 124.080 122.820 0.124 0.000 2.178 60 A HA 0.577 4.897 4.320 -0.000 0.000 0.211 60 A C 1.517 179.282 177.584 0.302 0.000 1.157 60 A CA 0.406 52.545 52.037 0.170 0.000 0.780 60 A CB -0.946 18.060 19.000 0.010 0.000 0.828 60 A HN 1.276 nan 8.150 nan 0.000 0.476 61 G N -0.421 108.569 108.800 0.316 0.000 2.642 61 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.231 61 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.231 61 G C -2.575 172.512 174.900 0.313 0.000 1.338 61 G CA -0.219 45.073 45.100 0.321 0.000 0.883 61 G HN 0.476 nan 8.290 nan 0.000 0.570 62 P HA 0.264 nan 4.420 nan 0.000 0.279 62 P C -0.109 177.099 177.300 -0.154 0.000 1.282 62 P CA -0.424 62.651 63.100 -0.040 0.000 0.788 62 P CB 0.321 31.942 31.700 -0.132 0.000 1.139 63 H N -0.774 117.997 119.070 -0.497 0.000 3.001 63 H HA 0.005 4.561 4.556 -0.000 0.000 0.334 63 H C 0.169 175.324 175.328 -0.288 0.000 1.034 63 H CA -0.445 55.318 56.048 -0.474 0.000 1.420 63 H CB -0.074 29.489 29.762 -0.332 0.000 1.405 63 H HN 0.362 nan 8.280 nan 0.000 0.593 64 F N 3.448 123.289 119.950 -0.181 0.000 2.571 64 F HA -0.099 4.428 4.527 -0.000 0.000 0.390 64 F C 0.407 176.079 175.800 -0.213 0.000 1.043 64 F CA -0.102 57.776 58.000 -0.203 0.000 1.164 64 F CB 0.155 39.067 39.000 -0.147 0.000 1.049 64 F HN 0.556 nan 8.300 nan 0.000 0.552 65 N N 8.270 126.673 118.700 -0.495 0.000 2.711 65 N HA 0.253 4.993 4.740 -0.000 0.000 0.263 65 N C -2.000 173.219 175.510 -0.485 0.000 1.667 65 N CA -1.565 51.179 53.050 -0.509 0.000 0.785 65 N CB 0.606 38.790 38.487 -0.504 0.000 1.231 65 N HN 0.246 nan 8.380 nan 0.000 0.503 66 P HA -0.084 nan 4.420 nan 0.000 0.218 66 P C 0.941 178.090 177.300 -0.252 0.000 1.149 66 P CA 0.800 63.632 63.100 -0.447 0.000 0.817 66 P CB 0.547 31.918 31.700 -0.550 0.000 0.785 67 L N -0.746 120.324 121.223 -0.256 0.000 2.599 67 L HA 0.090 4.430 4.340 -0.000 0.000 0.230 67 L C 0.507 177.322 176.870 -0.091 0.000 1.141 67 L CA 0.141 54.902 54.840 -0.131 0.000 0.877 67 L CB -0.799 41.192 42.059 -0.112 0.000 1.009 67 L HN -0.095 nan 8.230 nan 0.000 0.447 68 S N 0.616 116.251 115.700 -0.108 0.000 3.706 68 S HA -0.168 4.302 4.470 -0.000 0.000 0.363 68 S C 0.431 175.020 174.600 -0.019 0.000 0.999 68 S CA 0.670 58.831 58.200 -0.064 0.000 1.143 68 S CB -1.009 62.161 63.200 -0.050 0.000 0.902 68 S HN 0.509 nan 8.310 nan 0.000 0.476 69 R N 0.435 120.944 120.500 0.015 0.000 2.797 69 R HA 0.517 4.857 4.340 -0.000 0.000 0.251 69 R C 0.185 176.542 176.300 0.095 0.000 1.107 69 R CA -1.117 55.000 56.100 0.029 0.000 1.084 69 R CB 0.568 30.864 30.300 -0.008 0.000 1.205 69 R HN 0.026 nan 8.270 nan 0.000 0.515 70 K N 0.952 121.353 120.400 0.002 0.000 2.120 70 K HA 0.090 4.410 4.320 -0.000 0.000 0.245 70 K C -0.016 176.382 176.600 -0.336 0.000 1.024 70 K CA -0.333 55.932 56.287 -0.036 0.000 0.906 70 K CB 0.321 32.794 32.500 -0.046 0.000 1.051 70 K HN 0.522 nan 8.250 nan 0.000 0.491 71 H N -0.979 117.749 119.070 -0.570 0.000 2.732 71 H HA 0.353 4.909 4.556 -0.000 0.000 0.351 71 H C 0.137 175.241 175.328 -0.373 0.000 1.090 71 H CA 1.058 56.598 56.048 -0.846 0.000 1.431 71 H CB 0.577 30.069 29.762 -0.449 0.000 1.447 71 H HN 0.690 nan 8.280 nan 0.000 0.582 72 G N 1.677 109.910 108.800 -0.946 0.000 2.749 72 G HA2 0.484 4.444 3.960 -0.000 0.000 0.300 72 G HA3 0.484 4.444 3.960 -0.000 0.000 0.300 72 G C -0.517 174.112 174.900 -0.453 0.000 1.352 72 G CA -0.536 44.258 45.100 -0.510 0.000 0.789 72 G HN 0.879 nan 8.290 nan 0.000 0.509 73 G N -0.560 108.121 108.800 -0.198 0.000 2.476 73 G HA2 0.547 4.507 3.960 -0.000 0.000 0.286 73 G HA3 0.547 4.507 3.960 -0.000 0.000 0.286 73 G C -0.844 174.016 174.900 -0.067 0.000 1.177 73 G CA -0.884 44.160 45.100 -0.093 0.000 0.870 73 G HN 0.339 nan 8.290 nan 0.000 0.528 74 P HA -0.118 nan 4.420 nan 0.000 0.216 74 P C 1.275 178.579 177.300 0.006 0.000 1.150 74 P CA 1.225 64.334 63.100 0.015 0.000 0.837 74 P CB 0.311 32.047 31.700 0.060 0.000 0.786 75 K N -0.785 119.617 120.400 0.004 0.000 2.283 75 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 75 K C 0.668 177.261 176.600 -0.011 0.000 1.048 75 K CA 0.401 56.690 56.287 0.002 0.000 0.948 75 K CB -0.269 32.233 32.500 0.004 0.000 0.742 75 K HN 0.227 nan 8.250 nan 0.000 0.458 76 D N 0.616 120.998 120.400 -0.030 0.000 2.357 76 D HA -0.042 4.598 4.640 -0.000 0.000 0.242 76 D C 1.083 177.360 176.300 -0.039 0.000 1.153 76 D CA 0.177 54.152 54.000 -0.042 0.000 0.918 76 D CB 1.032 41.789 40.800 -0.072 0.000 1.181 76 D HN -0.052 nan 8.370 nan 0.000 0.435 77 E N 0.466 120.644 120.200 -0.035 0.000 2.102 77 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 77 E C -0.021 176.553 176.600 -0.043 0.000 0.971 77 E CA 0.504 56.887 56.400 -0.028 0.000 0.821 77 E CB 0.247 29.935 29.700 -0.020 0.000 0.777 77 E HN 0.358 nan 8.360 nan 0.000 0.460 78 E N 1.161 121.327 120.200 -0.057 0.000 1.996 78 E HA 0.180 4.530 4.350 -0.000 0.000 0.280 78 E C -0.888 175.636 176.600 -0.126 0.000 1.092 78 E CA -0.211 56.144 56.400 -0.074 0.000 0.862 78 E CB 0.051 29.712 29.700 -0.065 0.000 1.066 78 E HN 0.091 nan 8.360 nan 0.000 0.396 79 R N 1.575 121.994 120.500 -0.135 0.000 2.712 79 R HA 0.435 4.775 4.340 -0.000 0.000 0.272 79 R C -1.049 175.172 176.300 -0.131 0.000 1.032 79 R CA -0.808 55.161 56.100 -0.218 0.000 0.874 79 R CB 0.417 30.609 30.300 -0.180 0.000 1.256 79 R HN 0.368 nan 8.270 nan 0.000 0.468 80 H N -0.127 118.868 119.070 -0.126 0.000 2.615 80 H HA 0.141 4.697 4.556 -0.000 0.000 0.363 80 H C 0.833 176.077 175.328 -0.139 0.000 1.148 80 H CA -0.533 55.444 56.048 -0.119 0.000 1.401 80 H CB 1.508 31.256 29.762 -0.023 0.000 1.461 80 H HN 0.280 nan 8.280 nan 0.000 0.588 81 V N 2.263 122.115 119.914 -0.103 0.000 2.287 81 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 81 V C 2.326 178.439 176.094 0.032 0.000 1.053 81 V CA 2.381 64.593 62.300 -0.147 0.000 1.027 81 V CB -0.740 30.833 31.823 -0.417 0.000 0.646 81 V HN 1.075 nan 8.190 nan 0.000 0.447 82 G N -0.456 108.403 108.800 0.098 0.000 2.882 82 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.206 82 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.206 82 G C 0.131 175.102 174.900 0.118 0.000 1.155 82 G CA 0.009 45.195 45.100 0.144 0.000 0.800 82 G HN 0.471 nan 8.290 nan 0.000 0.524 83 D N 0.650 121.115 120.400 0.108 0.000 2.402 83 D HA 0.207 4.847 4.640 -0.000 0.000 0.235 83 D C 1.200 177.586 176.300 0.142 0.000 1.226 83 D CA -0.020 54.046 54.000 0.110 0.000 0.918 83 D CB 1.125 41.864 40.800 -0.102 0.000 1.043 83 D HN 0.124 nan 8.370 nan 0.000 0.506 84 L N 1.230 122.592 121.223 0.232 0.000 2.607 84 L HA 0.241 4.581 4.340 -0.000 0.000 0.228 84 L C 1.541 178.560 176.870 0.248 0.000 1.123 84 L CA -0.135 54.852 54.840 0.245 0.000 0.890 84 L CB -0.261 41.999 42.059 0.335 0.000 1.103 84 L HN 0.553 nan 8.230 nan 0.000 0.468 85 G N 0.779 109.722 108.800 0.238 0.000 2.498 85 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.251 85 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.251 85 G C -0.286 174.724 174.900 0.182 0.000 1.170 85 G CA -0.389 44.826 45.100 0.191 0.000 0.944 85 G HN 0.247 nan 8.290 nan 0.000 0.567 86 N N -0.300 118.470 118.700 0.117 0.000 2.471 86 N HA 0.704 5.444 4.740 -0.000 0.000 0.288 86 N C -0.137 175.362 175.510 -0.018 0.000 1.220 86 N CA 0.315 53.412 53.050 0.080 0.000 0.893 86 N CB 2.078 40.602 38.487 0.061 0.000 1.256 86 N HN 1.400 nan 8.380 nan 0.000 0.534 87 V N -2.384 117.493 119.914 -0.062 0.000 2.962 87 V HA 0.711 4.831 4.120 -0.000 0.000 0.313 87 V C -0.344 175.729 176.094 -0.036 0.000 1.099 87 V CA -0.605 61.587 62.300 -0.180 0.000 0.971 87 V CB 1.640 33.202 31.823 -0.436 0.000 1.028 87 V HN 0.553 nan 8.190 nan 0.000 0.430 88 T N 2.874 117.404 114.554 -0.040 0.000 2.792 88 T HA 0.796 5.146 4.350 -0.000 0.000 0.280 88 T C 0.026 174.737 174.700 0.019 0.000 0.990 88 T CA 0.087 62.197 62.100 0.016 0.000 0.960 88 T CB 1.351 70.218 68.868 -0.000 0.000 0.939 88 T HN 1.368 nan 8.240 nan 0.000 0.439 89 A N 3.329 126.194 122.820 0.076 0.000 2.301 89 A HA 0.659 4.979 4.320 -0.000 0.000 0.312 89 A C 0.260 177.867 177.584 0.039 0.000 1.182 89 A CA -0.866 51.199 52.037 0.047 0.000 0.826 89 A CB 0.324 19.368 19.000 0.073 0.000 1.134 89 A HN 0.867 nan 8.150 nan 0.000 0.501 90 D N 0.973 121.383 120.400 0.016 0.000 2.478 90 D HA 0.131 4.771 4.640 -0.000 0.000 0.274 90 D C 0.970 177.280 176.300 0.018 0.000 1.234 90 D CA -0.287 53.721 54.000 0.013 0.000 1.069 90 D CB 0.354 41.156 40.800 0.004 0.000 1.113 90 D HN 0.528 nan 8.370 nan 0.000 0.571 91 K N -1.306 119.102 120.400 0.013 0.000 2.515 91 K HA -0.079 4.241 4.320 -0.000 0.000 0.196 91 K C -0.180 176.427 176.600 0.011 0.000 1.038 91 K CA 0.824 57.119 56.287 0.013 0.000 0.967 91 K CB -0.147 32.359 32.500 0.009 0.000 0.780 91 K HN 0.166 nan 8.250 nan 0.000 0.483 92 D N 0.492 120.896 120.400 0.007 0.000 2.368 92 D HA 0.209 4.849 4.640 -0.000 0.000 0.218 92 D C 0.329 176.629 176.300 0.001 0.000 1.112 92 D CA 0.579 54.581 54.000 0.004 0.000 0.834 92 D CB 0.916 41.716 40.800 0.000 0.000 0.953 92 D HN 0.298 nan 8.370 nan 0.000 0.505 93 A N -0.727 122.096 122.820 0.006 0.000 2.952 93 A HA -0.198 4.122 4.320 -0.000 0.000 0.252 93 A C 0.344 177.917 177.584 -0.018 0.000 1.323 93 A CA 0.581 52.617 52.037 -0.001 0.000 0.957 93 A CB -1.946 17.052 19.000 -0.004 0.000 1.130 93 A HN 0.170 nan 8.150 nan 0.000 0.799 94 V N -0.244 119.661 119.914 -0.015 0.000 2.435 94 V HA 0.711 4.831 4.120 -0.000 0.000 0.290 94 V C 0.560 176.636 176.094 -0.030 0.000 1.030 94 V CA -0.001 62.285 62.300 -0.025 0.000 0.881 94 V CB 1.701 33.514 31.823 -0.017 0.000 0.983 94 V HN 1.419 nan 8.190 nan 0.000 0.445 95 A N 3.099 125.889 122.820 -0.050 0.000 2.277 95 A HA 0.549 4.869 4.320 -0.000 0.000 0.318 95 A C -0.383 177.160 177.584 -0.069 0.000 1.339 95 A CA -0.566 51.432 52.037 -0.065 0.000 0.875 95 A CB 0.161 19.100 19.000 -0.101 0.000 1.158 95 A HN 0.748 nan 8.150 nan 0.000 0.514 96 D N 2.953 123.323 120.400 -0.050 0.000 2.483 96 D HA 0.223 4.863 4.640 -0.000 0.000 0.220 96 D C 0.217 176.486 176.300 -0.052 0.000 1.173 96 D CA 0.317 54.298 54.000 -0.033 0.000 0.964 96 D CB 0.900 41.692 40.800 -0.013 0.000 1.046 96 D HN 0.241 nan 8.370 nan 0.000 0.517 97 V N 1.590 121.451 119.914 -0.088 0.000 2.585 97 V HA 0.132 4.252 4.120 -0.000 0.000 0.296 97 V C 0.837 176.913 176.094 -0.030 0.000 1.035 97 V CA 0.354 62.570 62.300 -0.141 0.000 1.084 97 V CB 1.203 32.864 31.823 -0.270 0.000 0.953 97 V HN 0.403 nan 8.190 nan 0.000 0.483 98 S N 5.826 121.505 115.700 -0.035 0.000 2.609 98 S HA 0.634 5.104 4.470 -0.000 0.000 0.250 98 S C -1.051 173.559 174.600 0.016 0.000 1.112 98 S CA -0.482 57.737 58.200 0.032 0.000 1.102 98 S CB 0.168 63.378 63.200 0.015 0.000 1.124 98 S HN 0.553 nan 8.310 nan 0.000 0.460 99 I N 2.809 123.410 120.570 0.052 0.000 2.828 99 I HA 0.541 4.711 4.170 -0.000 0.000 0.302 99 I C -0.456 175.722 176.117 0.102 0.000 1.101 99 I CA -0.677 60.663 61.300 0.067 0.000 1.031 99 I CB 2.410 40.464 38.000 0.090 0.000 1.231 99 I HN 0.527 nan 8.210 nan 0.000 0.427 100 E N 3.469 123.725 120.200 0.093 0.000 2.246 100 E HA 0.410 4.760 4.350 -0.000 0.000 0.266 100 E C -1.910 174.753 176.600 0.105 0.000 0.880 100 E CA -0.535 55.925 56.400 0.101 0.000 0.762 100 E CB 2.144 31.886 29.700 0.071 0.000 1.180 100 E HN 0.551 nan 8.360 nan 0.000 0.416 101 D N 1.333 121.809 120.400 0.126 0.000 2.879 101 D HA 0.201 4.841 4.640 -0.000 0.000 0.236 101 D C -0.228 176.141 176.300 0.115 0.000 1.171 101 D CA -0.451 53.622 54.000 0.121 0.000 0.868 101 D CB 1.568 42.459 40.800 0.152 0.000 1.598 101 D HN 0.261 nan 8.370 nan 0.000 0.497 102 S N 1.350 117.106 115.700 0.094 0.000 2.554 102 S HA 0.144 4.614 4.470 -0.000 0.000 0.226 102 S C 0.933 175.592 174.600 0.099 0.000 0.980 102 S CA -0.255 57.998 58.200 0.088 0.000 0.939 102 S CB 0.446 63.685 63.200 0.066 0.000 0.832 102 S HN 0.291 nan 8.310 nan 0.000 0.486 103 V N 1.909 121.890 119.914 0.111 0.000 2.788 103 V HA 0.328 4.448 4.120 -0.000 0.000 0.241 103 V C 1.125 177.325 176.094 0.177 0.000 1.083 103 V CA 0.298 62.678 62.300 0.133 0.000 1.103 103 V CB -0.149 31.723 31.823 0.081 0.000 0.800 103 V HN 0.703 nan 8.190 nan 0.000 0.476 104 I N -1.006 119.655 120.570 0.153 0.000 2.779 104 I HA 0.523 4.693 4.170 -0.000 0.000 0.285 104 I C 0.097 176.311 176.117 0.162 0.000 1.134 104 I CA 0.545 61.944 61.300 0.165 0.000 1.398 104 I CB 0.974 39.064 38.000 0.151 0.000 1.404 104 I HN 0.103 nan 8.210 nan 0.000 0.587 105 S N 3.549 119.339 115.700 0.150 0.000 2.618 105 S HA 0.570 5.040 4.470 -0.000 0.000 0.277 105 S C -0.102 174.527 174.600 0.048 0.000 1.138 105 S CA -0.914 57.351 58.200 0.107 0.000 0.844 105 S CB 1.697 64.964 63.200 0.111 0.000 1.127 105 S HN 0.711 nan 8.310 nan 0.000 0.474 106 L N 2.523 123.766 121.223 0.033 0.000 2.741 106 L HA 0.378 4.718 4.340 -0.000 0.000 0.237 106 L C -0.021 176.850 176.870 0.002 0.000 1.178 106 L CA -0.116 54.720 54.840 -0.006 0.000 0.973 106 L CB -0.373 41.695 42.059 0.014 0.000 1.255 106 L HN 0.714 nan 8.230 nan 0.000 0.498 107 S N -2.135 113.577 115.700 0.020 0.000 2.595 107 S HA 0.775 5.245 4.470 -0.000 0.000 0.270 107 S C -0.191 174.425 174.600 0.027 0.000 1.145 107 S CA -0.240 57.970 58.200 0.017 0.000 0.825 107 S CB 1.987 65.195 63.200 0.013 0.000 1.107 107 S HN 0.355 nan 8.310 nan 0.000 0.461 108 G N 1.299 110.110 108.800 0.020 0.000 2.568 108 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.222 108 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.222 108 G C -0.372 174.563 174.900 0.059 0.000 1.321 108 G CA 0.518 45.626 45.100 0.014 0.000 0.893 108 G HN 0.845 nan 8.290 nan 0.000 0.569 109 D N -0.155 120.280 120.400 0.059 0.000 2.347 109 D HA 0.148 4.788 4.640 -0.000 0.000 0.215 109 D C 1.603 178.123 176.300 0.367 0.000 0.976 109 D CA 1.100 55.197 54.000 0.162 0.000 0.884 109 D CB -0.093 40.781 40.800 0.123 0.000 0.915 109 D HN 0.607 nan 8.370 nan 0.000 0.526 110 H N -1.224 117.920 119.070 0.122 0.000 2.594 110 H HA 0.222 4.778 4.556 -0.000 0.000 0.279 110 H C 0.235 175.702 175.328 0.232 0.000 1.042 110 H CA -0.754 55.415 56.048 0.201 0.000 1.177 110 H CB 0.433 30.255 29.762 0.100 0.000 1.524 110 H HN 0.048 nan 8.280 nan 0.000 0.537 111 C N 2.792 122.230 119.300 0.231 0.000 2.523 111 C HA -0.043 4.417 4.460 -0.000 0.000 0.406 111 C C 2.163 177.119 174.990 -0.057 0.000 1.449 111 C CA 0.004 59.062 59.018 0.066 0.000 1.588 111 C CB -1.239 26.511 27.740 0.017 0.000 2.514 111 C HN 0.662 nan 8.230 nan 0.000 0.606 112 I N 5.132 125.617 120.570 -0.142 0.000 3.883 112 I HA 0.271 4.441 4.170 -0.000 0.000 0.326 112 I C 0.475 176.389 176.117 -0.337 0.000 1.283 112 I CA -0.164 60.949 61.300 -0.311 0.000 1.161 112 I CB -0.447 37.373 38.000 -0.300 0.000 1.012 112 I HN 0.371 nan 8.210 nan 0.000 0.421 113 I N 3.765 124.187 120.570 -0.247 0.000 2.683 113 I HA 0.078 4.248 4.170 -0.000 0.000 0.286 113 I C 1.562 177.570 176.117 -0.182 0.000 1.175 113 I CA 1.447 62.625 61.300 -0.202 0.000 1.429 113 I CB -0.224 37.700 38.000 -0.128 0.000 1.371 113 I HN 0.608 nan 8.210 nan 0.000 0.569 114 G N 6.214 114.921 108.800 -0.155 0.000 2.159 114 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 114 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 114 G C 0.513 175.331 174.900 -0.136 0.000 0.977 114 G CA -0.116 44.913 45.100 -0.118 0.000 0.652 114 G HN 0.615 nan 8.290 nan 0.000 0.531 115 R N -0.651 119.725 120.500 -0.206 0.000 2.944 115 R HA 0.729 5.069 4.340 -0.000 0.000 0.233 115 R C -0.648 175.563 176.300 -0.149 0.000 1.346 115 R CA -0.469 55.498 56.100 -0.220 0.000 1.082 115 R CB 0.602 30.653 30.300 -0.415 0.000 1.434 115 R HN 0.107 nan 8.270 nan 0.000 0.510 116 T N 1.626 116.117 114.554 -0.105 0.000 2.797 116 T HA 0.316 4.666 4.350 -0.000 0.000 0.279 116 T C -0.781 173.879 174.700 -0.068 0.000 0.991 116 T CA -0.612 61.444 62.100 -0.073 0.000 0.979 116 T CB 1.167 70.004 68.868 -0.051 0.000 0.943 116 T HN 0.175 nan 8.240 nan 0.000 0.444 117 L N 4.809 125.983 121.223 -0.082 0.000 2.312 117 L HA 0.716 5.056 4.340 -0.000 0.000 0.281 117 L C -1.044 175.740 176.870 -0.143 0.000 1.070 117 L CA -0.224 54.551 54.840 -0.110 0.000 0.805 117 L CB 0.962 42.987 42.059 -0.056 0.000 1.174 117 L HN 0.441 nan 8.230 nan 0.000 0.434 118 V N 5.651 125.461 119.914 -0.174 0.000 2.623 118 V HA 0.410 4.530 4.120 -0.000 0.000 0.304 118 V C -0.694 175.301 176.094 -0.166 0.000 1.054 118 V CA -0.795 61.375 62.300 -0.217 0.000 0.882 118 V CB 1.902 33.486 31.823 -0.398 0.000 1.002 118 V HN 0.560 nan 8.190 nan 0.000 0.424 119 V N 5.324 125.171 119.914 -0.112 0.000 2.394 119 V HA 0.528 4.648 4.120 -0.000 0.000 0.282 119 V C -0.076 175.983 176.094 -0.060 0.000 1.031 119 V CA -0.144 62.188 62.300 0.054 0.000 0.881 119 V CB 1.004 32.903 31.823 0.126 0.000 0.982 119 V HN 0.884 nan 8.190 nan 0.000 0.451 120 H N 3.925 123.082 119.070 0.146 0.000 2.495 120 H HA 0.238 4.794 4.556 -0.000 0.000 0.350 120 H C 0.778 176.269 175.328 0.272 0.000 1.202 120 H CA 0.235 56.396 56.048 0.188 0.000 1.322 120 H CB 1.763 31.659 29.762 0.223 0.000 1.544 120 H HN 0.838 nan 8.280 nan 0.000 0.565 121 E N 1.556 121.962 120.200 0.343 0.000 2.031 121 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 121 E C -0.350 176.382 176.600 0.220 0.000 0.994 121 E CA 1.180 57.753 56.400 0.290 0.000 0.800 121 E CB 0.328 30.139 29.700 0.186 0.000 0.752 121 E HN 0.477 nan 8.360 nan 0.000 0.447 122 K N -0.417 120.070 120.400 0.146 0.000 2.280 122 K HA 0.583 4.903 4.320 -0.000 0.000 0.234 122 K C -0.624 175.978 176.600 0.003 0.000 1.028 122 K CA -0.577 55.714 56.287 0.007 0.000 0.882 122 K CB 1.399 33.916 32.500 0.028 0.000 1.194 122 K HN 0.081 nan 8.250 nan 0.000 0.458 123 A N 1.094 123.885 122.820 -0.048 0.000 2.483 123 A HA 0.009 4.329 4.320 -0.000 0.000 0.238 123 A C -0.334 177.286 177.584 0.059 0.000 1.070 123 A CA 0.070 52.103 52.037 -0.006 0.000 0.770 123 A CB -0.009 18.978 19.000 -0.022 0.000 1.008 123 A HN 0.693 nan 8.150 nan 0.000 0.497 124 D N 0.951 121.415 120.400 0.107 0.000 2.295 124 D HA 0.201 4.841 4.640 -0.000 0.000 0.248 124 D C 0.155 176.535 176.300 0.133 0.000 1.154 124 D CA -0.328 53.775 54.000 0.171 0.000 0.857 124 D CB 1.068 42.053 40.800 0.307 0.000 1.117 124 D HN 0.503 nan 8.370 nan 0.000 0.468 125 D N 3.909 124.374 120.400 0.108 0.000 2.324 125 D HA -0.048 4.592 4.640 -0.000 0.000 0.235 125 D C 1.048 177.406 176.300 0.098 0.000 1.095 125 D CA -0.174 53.873 54.000 0.079 0.000 0.871 125 D CB -0.627 40.201 40.800 0.047 0.000 0.906 125 D HN 0.552 nan 8.370 nan 0.000 0.522 126 L N -1.024 120.296 121.223 0.162 0.000 3.839 126 L HA -0.247 4.093 4.340 -0.000 0.000 0.416 126 L C 1.298 178.209 176.870 0.067 0.000 1.195 126 L CA 0.281 55.188 54.840 0.112 0.000 0.946 126 L CB -2.329 39.758 42.059 0.047 0.000 1.891 126 L HN 0.450 nan 8.230 nan 0.000 0.963 127 G N -0.406 108.495 108.800 0.169 0.000 2.143 127 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.248 127 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.248 127 G C 0.618 175.539 174.900 0.036 0.000 0.991 127 G CA 0.697 45.859 45.100 0.103 0.000 0.689 127 G HN 0.570 nan 8.290 nan 0.000 0.522 128 K N 0.034 120.455 120.400 0.035 0.000 2.440 128 K HA 0.333 4.653 4.320 -0.000 0.000 0.206 128 K C 2.107 178.716 176.600 0.015 0.000 1.025 128 K CA 0.285 56.582 56.287 0.017 0.000 1.135 128 K CB 0.615 33.123 32.500 0.014 0.000 0.856 128 K HN 0.261 nan 8.250 nan 0.000 0.502 129 G N 0.581 109.392 108.800 0.018 0.000 2.650 129 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.214 129 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.214 129 G C 1.057 175.960 174.900 0.004 0.000 1.136 129 G CA 0.506 45.612 45.100 0.010 0.000 0.789 129 G HN 0.407 nan 8.290 nan 0.000 0.536 130 G N -0.132 108.669 108.800 0.002 0.000 2.162 130 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 130 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 130 G C 0.209 175.107 174.900 -0.003 0.000 0.976 130 G CA 0.666 45.766 45.100 -0.001 0.000 0.655 130 G HN 1.047 nan 8.290 nan 0.000 0.533 131 N N -1.120 117.577 118.700 -0.005 0.000 2.701 131 N HA 0.549 5.289 4.740 -0.000 0.000 0.290 131 N C 0.613 176.115 175.510 -0.013 0.000 1.338 131 N CA -0.388 52.657 53.050 -0.009 0.000 0.799 131 N CB 0.617 39.098 38.487 -0.010 0.000 1.491 131 N HN 0.056 nan 8.380 nan 0.000 0.540 132 E N -0.647 119.544 120.200 -0.016 0.000 2.106 132 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 132 E C 0.883 177.464 176.600 -0.033 0.000 0.984 132 E CA 0.941 57.330 56.400 -0.020 0.000 0.806 132 E CB 0.084 29.774 29.700 -0.018 0.000 0.750 132 E HN 0.640 nan 8.360 nan 0.000 0.458 133 E N 0.270 120.447 120.200 -0.038 0.000 2.085 133 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 133 E C 1.931 178.481 176.600 -0.084 0.000 0.994 133 E CA 1.450 57.813 56.400 -0.061 0.000 0.801 133 E CB -0.469 29.203 29.700 -0.046 0.000 0.743 133 E HN 0.135 nan 8.360 nan 0.000 0.453 134 S N -1.073 114.597 115.700 -0.049 0.000 2.370 134 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 134 S C 1.754 176.347 174.600 -0.011 0.000 1.033 134 S CA 2.001 60.182 58.200 -0.031 0.000 1.011 134 S CB -0.611 62.590 63.200 0.001 0.000 0.852 134 S HN 0.544 nan 8.310 nan 0.000 0.457 135 T N -1.471 113.077 114.554 -0.010 0.000 3.169 135 T HA 0.328 4.678 4.350 -0.000 0.000 0.250 135 T C 1.192 175.902 174.700 0.016 0.000 1.111 135 T CA 0.041 62.150 62.100 0.014 0.000 1.010 135 T CB 0.105 68.971 68.868 -0.002 0.000 0.984 135 T HN 0.372 nan 8.240 nan 0.000 0.537 136 K N 0.890 121.252 120.400 -0.064 0.000 2.353 136 K HA 0.115 4.435 4.320 -0.000 0.000 0.206 136 K C 2.095 178.467 176.600 -0.379 0.000 1.191 136 K CA 0.987 57.214 56.287 -0.100 0.000 0.897 136 K CB 0.571 32.998 32.500 -0.121 0.000 1.283 136 K HN 0.384 nan 8.250 nan 0.000 0.477 137 T N -3.414 110.820 114.554 -0.533 0.000 3.058 137 T HA 0.219 4.569 4.350 -0.000 0.000 0.278 137 T C 1.163 175.402 174.700 -0.768 0.000 0.974 137 T CA 0.477 62.105 62.100 -0.787 0.000 0.893 137 T CB 1.077 69.679 68.868 -0.444 0.000 1.138 137 T HN 0.304 nan 8.240 nan 0.000 0.529 138 G N 2.706 111.134 108.800 -0.620 0.000 2.153 138 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.252 138 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.252 138 G C 0.402 175.244 174.900 -0.096 0.000 0.994 138 G CA 0.128 45.078 45.100 -0.249 0.000 0.698 138 G HN 0.675 nan 8.290 nan 0.000 0.521 139 N N -2.298 116.332 118.700 -0.116 0.000 2.725 139 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 139 N C 1.456 176.961 175.510 -0.009 0.000 1.103 139 N CA 1.560 54.583 53.050 -0.046 0.000 0.707 139 N CB -1.386 37.090 38.487 -0.017 0.000 1.043 139 N HN 1.562 nan 8.380 nan 0.000 0.553 140 A N -0.148 122.659 122.820 -0.021 0.000 2.168 140 A HA 0.405 4.725 4.320 -0.000 0.000 0.215 140 A C 1.549 179.209 177.584 0.126 0.000 1.152 140 A CA 1.762 53.828 52.037 0.048 0.000 0.716 140 A CB -0.222 18.792 19.000 0.024 0.000 0.794 140 A HN 1.294 nan 8.150 nan 0.000 0.465 141 G N -0.732 108.135 108.800 0.112 0.000 2.681 141 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.220 141 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.220 141 G C 0.283 175.362 174.900 0.298 0.000 1.353 141 G CA 0.149 45.349 45.100 0.166 0.000 0.872 141 G HN 1.704 nan 8.290 nan 0.000 0.557 142 S N -0.539 115.294 115.700 0.220 0.000 2.587 142 S HA 0.475 4.945 4.470 -0.000 0.000 0.260 142 S C 0.537 175.238 174.600 0.170 0.000 1.353 142 S CA 0.562 58.877 58.200 0.191 0.000 0.995 142 S CB 0.690 63.952 63.200 0.104 0.000 0.912 142 S HN 0.835 nan 8.310 nan 0.000 0.568 143 R N 1.319 121.832 120.500 0.023 0.000 2.204 143 R HA 0.338 4.678 4.340 -0.000 0.000 0.341 143 R C 0.627 176.863 176.300 -0.106 0.000 1.035 143 R CA -0.320 55.670 56.100 -0.183 0.000 0.887 143 R CB 0.296 30.475 30.300 -0.202 0.000 1.114 143 R HN 0.618 nan 8.270 nan 0.000 0.473 144 L N 1.279 122.445 121.223 -0.094 0.000 2.095 144 L HA 0.124 4.464 4.340 -0.000 0.000 0.204 144 L C 0.950 177.778 176.870 -0.070 0.000 1.080 144 L CA 0.860 55.669 54.840 -0.051 0.000 0.759 144 L CB -0.111 41.930 42.059 -0.030 0.000 0.914 144 L HN 0.588 nan 8.230 nan 0.000 0.439 145 A N -1.272 121.491 122.820 -0.096 0.000 2.606 145 A HA 0.625 4.945 4.320 -0.000 0.000 0.293 145 A C -0.994 176.526 177.584 -0.107 0.000 1.082 145 A CA -0.499 51.488 52.037 -0.082 0.000 0.685 145 A CB 1.409 20.376 19.000 -0.056 0.000 1.284 145 A HN 0.316 nan 8.150 nan 0.000 0.408 146 c N -1.205 117.341 118.600 -0.090 0.000 3.336 146 c HA 1.071 5.641 4.570 -0.000 0.000 0.339 146 c C 0.115 174.166 174.090 -0.064 0.000 1.468 146 c CA -0.179 56.090 56.329 -0.100 0.000 1.287 146 c CB 1.181 43.608 42.510 -0.138 0.000 1.682 146 c HN 2.500 nan 8.230 nan 0.000 0.451 147 G N -0.422 108.342 108.800 -0.060 0.000 2.579 147 G HA2 0.584 4.544 3.960 -0.000 0.000 0.292 147 G HA3 0.584 4.544 3.960 -0.000 0.000 0.292 147 G C -1.771 173.104 174.900 -0.042 0.000 1.484 147 G CA -0.390 44.687 45.100 -0.039 0.000 0.813 147 G HN 1.280 nan 8.290 nan 0.000 0.515 148 V N 1.586 121.477 119.914 -0.038 0.000 2.546 148 V HA 0.343 4.463 4.120 -0.000 0.000 0.284 148 V C 0.678 176.740 176.094 -0.054 0.000 1.050 148 V CA -0.434 61.836 62.300 -0.049 0.000 0.981 148 V CB 1.330 33.129 31.823 -0.041 0.000 0.990 148 V HN 0.560 nan 8.190 nan 0.000 0.474 149 I N 4.183 124.695 120.570 -0.096 0.000 2.396 149 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 149 I C 0.903 176.954 176.117 -0.111 0.000 1.056 149 I CA 0.502 61.725 61.300 -0.129 0.000 1.365 149 I CB 0.747 38.572 38.000 -0.292 0.000 1.407 149 I HN 0.752 nan 8.210 nan 0.000 0.509 150 G N 6.470 115.231 108.800 -0.066 0.000 2.533 150 G HA2 0.669 4.629 3.960 -0.000 0.000 0.304 150 G HA3 0.669 4.629 3.960 -0.000 0.000 0.304 150 G C -0.560 174.318 174.900 -0.037 0.000 1.263 150 G CA -0.830 44.239 45.100 -0.051 0.000 0.964 150 G HN 0.470 nan 8.290 nan 0.000 0.479 151 I N 0.875 121.426 120.570 -0.031 0.000 2.648 151 I HA 0.266 4.436 4.170 -0.000 0.000 0.284 151 I C 1.222 177.339 176.117 0.000 0.000 1.153 151 I CA 0.192 61.483 61.300 -0.015 0.000 1.426 151 I CB 1.595 39.587 38.000 -0.013 0.000 1.381 151 I HN 0.603 nan 8.210 nan 0.000 0.571 152 A N 4.019 126.847 122.820 0.013 0.000 2.141 152 A HA 0.159 4.479 4.320 -0.000 0.000 0.196 152 A C 0.746 178.347 177.584 0.028 0.000 1.502 152 A CA -0.161 51.887 52.037 0.018 0.000 1.075 152 A CB -0.006 19.005 19.000 0.018 0.000 1.217 152 A HN 0.780 nan 8.150 nan 0.000 0.477 153 Q N 0.000 119.821 119.800 0.036 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 153 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481