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 2odm_1_B DATA FIRST_RESID 4 DATA SEQUENCE QATXKNAALK QLTKDADEIL HLIKVQLDNX XXXXCPLYEE VLDTQXFGLQ DATA SEQUENCE KEVDFAVKLG LVDREDGKQI XLRLEKELSK LHEAFTLV 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 4 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 4 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 5 A N 2.102 124.918 122.820 -0.007 0.000 1.930 5 A HA -0.007 4.314 4.320 0.000 0.000 0.217 5 A C 0.993 178.574 177.584 -0.004 0.000 1.175 5 A CA 1.917 53.951 52.037 -0.006 0.000 0.627 5 A CB -0.586 18.411 19.000 -0.005 0.000 0.815 5 A HN 0.799 nan 8.150 nan 0.000 0.443 9 N N 1.592 120.290 118.700 -0.002 0.000 2.207 9 N HA -0.051 4.689 4.740 0.000 0.000 0.182 9 N C 1.677 177.188 175.510 0.003 0.000 1.020 9 N CA 1.323 54.373 53.050 -0.000 0.000 0.858 9 N CB 0.194 38.681 38.487 -0.001 0.000 0.991 9 N HN 0.214 nan 8.380 nan 0.000 0.427 10 A N 0.857 123.680 122.820 0.004 0.000 1.969 10 A HA 0.077 4.397 4.320 0.000 0.000 0.218 10 A C 2.291 179.882 177.584 0.013 0.000 1.169 10 A CA 1.529 53.571 52.037 0.008 0.000 0.635 10 A CB -0.593 18.413 19.000 0.009 0.000 0.810 10 A HN 0.456 nan 8.150 nan 0.000 0.445 11 A N -0.448 122.381 122.820 0.013 0.000 1.897 11 A HA 0.030 4.350 4.320 0.000 0.000 0.215 11 A C 2.141 179.736 177.584 0.018 0.000 1.181 11 A CA 1.290 53.339 52.037 0.021 0.000 0.620 11 A CB -0.528 18.483 19.000 0.017 0.000 0.821 11 A HN 0.469 nan 8.150 nan 0.000 0.443 12 L N -0.943 120.286 121.223 0.010 0.000 2.131 12 L HA -0.165 4.175 4.340 0.000 0.000 0.210 12 L C 2.540 179.415 176.870 0.009 0.000 1.092 12 L CA 1.860 56.705 54.840 0.008 0.000 0.759 12 L CB -0.292 41.769 42.059 0.003 0.000 0.903 12 L HN 0.459 nan 8.230 nan 0.000 0.435 13 K N -0.625 119.780 120.400 0.008 0.000 2.031 13 K HA -0.254 4.066 4.320 0.000 0.000 0.205 13 K C 2.091 178.697 176.600 0.010 0.000 1.049 13 K CA 1.348 57.639 56.287 0.007 0.000 0.939 13 K CB 0.050 32.553 32.500 0.006 0.000 0.717 13 K HN 0.094 nan 8.250 nan 0.000 0.438 14 Q N 0.619 120.427 119.800 0.013 0.000 2.170 14 Q HA -0.121 4.219 4.340 0.000 0.000 0.203 14 Q C 1.745 177.756 176.000 0.017 0.000 0.976 14 Q CA 1.230 57.042 55.803 0.015 0.000 0.858 14 Q CB -0.141 28.610 28.738 0.021 0.000 0.907 14 Q HN 0.195 nan 8.270 nan 0.000 0.433 15 L N -0.130 121.105 121.223 0.020 0.000 2.109 15 L HA -0.074 4.266 4.340 0.000 0.000 0.207 15 L C 2.343 179.222 176.870 0.015 0.000 1.086 15 L CA 2.286 57.138 54.840 0.020 0.000 0.760 15 L CB -1.145 40.927 42.059 0.022 0.000 0.910 15 L HN 0.544 nan 8.230 nan 0.000 0.437 16 T N -3.613 110.948 114.554 0.012 0.000 2.857 16 T HA -0.205 4.146 4.350 0.000 0.000 0.266 16 T C 2.030 176.737 174.700 0.011 0.000 1.048 16 T CA 1.209 63.316 62.100 0.011 0.000 1.139 16 T CB -0.288 68.586 68.868 0.009 0.000 0.874 16 T HN 0.216 nan 8.240 nan 0.000 0.455 17 K N 0.989 121.394 120.400 0.009 0.000 2.032 17 K HA -0.193 4.127 4.320 0.000 0.000 0.209 17 K C 1.906 178.512 176.600 0.009 0.000 1.048 17 K CA 2.059 58.350 56.287 0.006 0.000 0.927 17 K CB -0.327 32.174 32.500 0.003 0.000 0.712 17 K HN 0.302 nan 8.250 nan 0.000 0.441 18 D N 0.268 120.675 120.400 0.012 0.000 2.117 18 D HA -0.157 4.483 4.640 0.000 0.000 0.197 18 D C 1.797 178.109 176.300 0.021 0.000 0.987 18 D CA 1.417 55.426 54.000 0.015 0.000 0.829 18 D CB -0.342 40.466 40.800 0.013 0.000 0.961 18 D HN 0.361 nan 8.370 nan 0.000 0.460 19 A N 1.295 124.127 122.820 0.020 0.000 1.908 19 A HA -0.216 4.105 4.320 0.000 0.000 0.218 19 A C 1.855 179.458 177.584 0.032 0.000 1.181 19 A CA 1.871 53.922 52.037 0.024 0.000 0.627 19 A CB -0.499 18.512 19.000 0.018 0.000 0.818 19 A HN 0.041 nan 8.150 nan 0.000 0.445 20 D N -0.234 120.183 120.400 0.029 0.000 2.123 20 D HA -0.152 4.488 4.640 0.000 0.000 0.196 20 D C 1.933 178.270 176.300 0.062 0.000 0.992 20 D CA 1.573 55.596 54.000 0.038 0.000 0.833 20 D CB -0.430 40.382 40.800 0.020 0.000 0.954 20 D HN 0.670 nan 8.370 nan 0.000 0.455 21 E N -0.010 120.217 120.200 0.046 0.000 2.110 21 E HA -0.123 4.227 4.350 0.000 0.000 0.193 21 E C 2.321 178.981 176.600 0.100 0.000 0.988 21 E CA 0.554 56.990 56.400 0.061 0.000 0.804 21 E CB -0.012 29.706 29.700 0.031 0.000 0.745 21 E HN 0.348 nan 8.360 nan 0.000 0.458 22 I N 0.477 121.091 120.570 0.074 0.000 2.333 22 I HA -0.200 3.970 4.170 0.000 0.000 0.246 22 I C 2.381 178.543 176.117 0.074 0.000 1.106 22 I CA 0.337 61.680 61.300 0.072 0.000 1.411 22 I CB -0.043 37.987 38.000 0.051 0.000 1.082 22 I HN 0.091 nan 8.210 nan 0.000 0.420 23 L N 0.544 121.807 121.223 0.067 0.000 2.083 23 L HA -0.266 4.074 4.340 0.000 0.000 0.209 23 L C 2.601 179.508 176.870 0.062 0.000 1.083 23 L CA 1.976 56.845 54.840 0.049 0.000 0.752 23 L CB -0.706 41.379 42.059 0.042 0.000 0.899 23 L HN 0.253 nan 8.230 nan 0.000 0.433 24 H N -1.461 117.617 119.070 0.014 0.000 2.387 24 H HA -0.184 4.372 4.556 0.000 0.000 0.299 24 H C 2.030 177.375 175.328 0.028 0.000 1.090 24 H CA 2.090 58.148 56.048 0.016 0.000 1.332 24 H CB -0.047 29.726 29.762 0.017 0.000 1.386 24 H HN 0.318 nan 8.280 nan 0.000 0.516 25 L N -0.073 121.199 121.223 0.083 0.000 2.046 25 L HA -0.105 4.235 4.340 0.000 0.000 0.208 25 L C 2.201 179.089 176.870 0.029 0.000 1.077 25 L CA 1.389 56.277 54.840 0.080 0.000 0.747 25 L CB -0.371 41.783 42.059 0.159 0.000 0.896 25 L HN 0.391 nan 8.230 nan 0.000 0.432 26 I N -0.966 119.610 120.570 0.010 0.000 2.226 26 I HA -0.318 3.853 4.170 0.000 0.000 0.245 26 I C 2.336 178.394 176.117 -0.098 0.000 1.100 26 I CA 1.291 62.570 61.300 -0.036 0.000 1.374 26 I CB -0.397 37.574 38.000 -0.049 0.000 1.057 26 I HN 0.184 nan 8.210 nan 0.000 0.413 27 K N 0.328 120.658 120.400 -0.116 0.000 2.097 27 K HA -0.096 4.224 4.320 0.000 0.000 0.205 27 K C 2.110 178.607 176.600 -0.172 0.000 1.050 27 K CA 1.090 57.292 56.287 -0.141 0.000 0.938 27 K CB -0.195 32.225 32.500 -0.134 0.000 0.718 27 K HN 0.175 nan 8.250 nan 0.000 0.442 28 V N 1.835 121.616 119.914 -0.222 0.000 2.407 28 V HA -0.233 3.887 4.120 0.000 0.000 0.248 28 V C 2.428 178.433 176.094 -0.149 0.000 1.055 28 V CA 1.589 63.773 62.300 -0.195 0.000 1.049 28 V CB -0.375 31.326 31.823 -0.204 0.000 0.662 28 V HN 0.327 nan 8.190 nan 0.000 0.455 29 Q N -0.415 119.299 119.800 -0.143 0.000 2.050 29 Q HA -0.144 4.197 4.340 0.000 0.000 0.202 29 Q C 2.334 178.249 176.000 -0.142 0.000 0.980 29 Q CA 1.631 57.346 55.803 -0.147 0.000 0.840 29 Q CB -0.481 28.190 28.738 -0.111 0.000 0.898 29 Q HN 0.529 nan 8.270 nan 0.000 0.424 30 L N 0.973 122.101 121.223 -0.159 0.000 2.042 30 L HA -0.220 4.120 4.340 0.000 0.000 0.210 30 L C 1.496 178.301 176.870 -0.109 0.000 1.076 30 L CA 1.258 56.006 54.840 -0.154 0.000 0.749 30 L CB -0.282 41.689 42.059 -0.147 0.000 0.893 30 L HN 0.118 nan 8.230 nan 0.000 0.432 31 D N -0.420 119.920 120.400 -0.100 0.000 2.363 31 D HA 0.007 4.647 4.640 0.000 0.000 0.226 31 D C 0.301 176.562 176.300 -0.066 0.000 1.020 31 D CA 0.077 54.032 54.000 -0.077 0.000 0.892 31 D CB -0.262 40.492 40.800 -0.076 0.000 0.900 31 D HN 0.342 nan 8.370 nan 0.000 0.531 39 P HA -0.005 nan 4.420 nan 0.000 0.222 39 P C 1.457 178.733 177.300 -0.041 0.000 1.147 39 P CA 0.982 64.023 63.100 -0.099 0.000 0.790 39 P CB -0.182 31.472 31.700 -0.077 0.000 0.780 40 L N -1.962 119.257 121.223 -0.008 0.000 2.027 40 L HA -0.069 4.271 4.340 0.000 0.000 0.206 40 L C 1.442 178.325 176.870 0.022 0.000 1.074 40 L CA 1.239 56.081 54.840 0.003 0.000 0.745 40 L CB -0.557 41.509 42.059 0.011 0.000 0.898 40 L HN -0.114 nan 8.230 nan 0.000 0.433 41 Y N 0.402 120.692 120.300 -0.017 0.000 3.007 41 Y HA -0.011 4.539 4.550 0.000 0.000 0.390 41 Y C 1.443 177.385 175.900 0.070 0.000 1.065 41 Y CA 0.322 58.440 58.100 0.030 0.000 1.845 41 Y CB -0.043 38.444 38.460 0.044 0.000 1.828 41 Y HN 0.357 nan 8.280 nan 0.000 0.458 42 E N -1.082 119.216 120.200 0.164 0.000 2.701 42 E HA -0.068 4.282 4.350 0.000 0.000 0.201 42 E C 1.233 177.918 176.600 0.142 0.000 0.961 42 E CA 0.192 56.727 56.400 0.226 0.000 1.659 42 E CB 0.235 30.014 29.700 0.131 0.000 1.970 42 E HN 0.533 nan 8.360 nan 0.000 1.021 43 E N 0.735 120.965 120.200 0.049 0.000 2.106 43 E HA -0.094 4.256 4.350 0.000 0.000 0.192 43 E C 2.079 178.672 176.600 -0.012 0.000 0.984 43 E CA 1.154 57.561 56.400 0.012 0.000 0.806 43 E CB 0.331 30.019 29.700 -0.020 0.000 0.750 43 E HN 0.050 nan 8.360 nan 0.000 0.458 44 V N 1.627 121.501 119.914 -0.067 0.000 2.282 44 V HA -0.285 3.835 4.120 0.000 0.000 0.249 44 V C 2.347 178.398 176.094 -0.072 0.000 1.057 44 V CA 1.583 63.800 62.300 -0.137 0.000 1.032 44 V CB -0.408 31.199 31.823 -0.360 0.000 0.645 44 V HN 0.266 nan 8.190 nan 0.000 0.447 45 L N -0.479 120.740 121.223 -0.007 0.000 2.093 45 L HA -0.151 4.189 4.340 0.000 0.000 0.208 45 L C 2.371 179.296 176.870 0.092 0.000 1.085 45 L CA 1.419 56.300 54.840 0.067 0.000 0.755 45 L CB -0.701 41.445 42.059 0.145 0.000 0.904 45 L HN 0.330 nan 8.230 nan 0.000 0.435 46 D N -0.532 119.934 120.400 0.109 0.000 2.123 46 D HA -0.161 4.479 4.640 0.000 0.000 0.196 46 D C 2.164 178.528 176.300 0.107 0.000 0.992 46 D CA 1.760 55.829 54.000 0.115 0.000 0.833 46 D CB -0.264 40.591 40.800 0.092 0.000 0.954 46 D HN 0.257 nan 8.370 nan 0.000 0.455 47 T N 0.819 115.408 114.554 0.058 0.000 2.746 47 T HA -0.140 4.210 4.350 0.000 0.000 0.267 47 T C 1.263 176.036 174.700 0.122 0.000 1.039 47 T CA 0.761 62.900 62.100 0.065 0.000 1.142 47 T CB -0.112 68.755 68.868 -0.001 0.000 0.866 47 T HN 0.093 nan 8.240 nan 0.000 0.444 51 G N 1.687 110.571 108.800 0.140 0.000 2.418 51 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 51 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 51 G C 1.380 176.253 174.900 -0.046 0.000 1.158 51 G CA 1.277 46.397 45.100 0.033 0.000 0.771 51 G HN 0.346 nan 8.290 nan 0.000 0.545 52 L N 0.400 121.613 121.223 -0.017 0.000 2.046 52 L HA -0.003 4.337 4.340 0.000 0.000 0.208 52 L C 2.774 179.614 176.870 -0.051 0.000 1.077 52 L CA 2.414 57.242 54.840 -0.020 0.000 0.747 52 L CB -0.763 41.299 42.059 0.005 0.000 0.896 52 L HN 0.302 nan 8.230 nan 0.000 0.432 53 Q N -0.398 119.349 119.800 -0.089 0.000 2.135 53 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 53 Q C 2.073 177.975 176.000 -0.163 0.000 0.981 53 Q CA 1.770 57.498 55.803 -0.124 0.000 0.856 53 Q CB -0.091 28.550 28.738 -0.160 0.000 0.902 53 Q HN 0.308 nan 8.270 nan 0.000 0.425 54 K N 0.477 120.725 120.400 -0.254 0.000 2.057 54 K HA -0.135 4.185 4.320 0.000 0.000 0.207 54 K C 1.986 178.551 176.600 -0.058 0.000 1.049 54 K CA 1.657 57.818 56.287 -0.210 0.000 0.931 54 K CB -0.242 32.091 32.500 -0.278 0.000 0.714 54 K HN 0.486 nan 8.250 nan 0.000 0.440 55 E N 0.476 120.650 120.200 -0.043 0.000 2.077 55 E HA -0.127 4.223 4.350 0.000 0.000 0.193 55 E C 2.116 178.776 176.600 0.099 0.000 0.989 55 E CA 1.005 57.428 56.400 0.038 0.000 0.800 55 E CB -0.112 29.596 29.700 0.013 0.000 0.746 55 E HN -0.055 nan 8.360 nan 0.000 0.452 56 V N 2.280 122.215 119.914 0.034 0.000 2.233 56 V HA -0.277 3.843 4.120 0.000 0.000 0.247 56 V C 1.793 177.907 176.094 0.033 0.000 1.050 56 V CA 2.182 64.499 62.300 0.027 0.000 1.010 56 V CB -0.511 31.312 31.823 -0.000 0.000 0.637 56 V HN 0.217 nan 8.190 nan 0.000 0.444 57 D N -0.521 119.892 120.400 0.022 0.000 2.116 57 D HA -0.231 4.409 4.640 0.000 0.000 0.193 57 D C 1.902 178.235 176.300 0.054 0.000 0.998 57 D CA 1.651 55.663 54.000 0.020 0.000 0.836 57 D CB -0.517 40.284 40.800 0.002 0.000 0.951 57 D HN 0.468 nan 8.370 nan 0.000 0.449 58 F N 1.678 121.600 119.950 -0.047 0.000 2.065 58 F HA -0.290 4.237 4.527 0.000 0.000 0.298 58 F C 2.302 178.087 175.800 -0.026 0.000 1.112 58 F CA 2.209 60.189 58.000 -0.034 0.000 1.212 58 F CB -0.111 38.868 39.000 -0.035 0.000 0.975 58 F HN -0.032 nan 8.300 nan 0.000 0.476 59 A N -0.479 122.334 122.820 -0.011 0.000 1.969 59 A HA -0.090 4.230 4.320 0.000 0.000 0.218 59 A C 2.217 179.731 177.584 -0.117 0.000 1.169 59 A CA 1.700 53.676 52.037 -0.102 0.000 0.635 59 A CB -1.252 17.760 19.000 0.019 0.000 0.810 59 A HN 0.312 nan 8.150 nan 0.000 0.445 60 V N 0.103 119.974 119.914 -0.071 0.000 2.307 60 V HA -0.246 3.875 4.120 0.000 0.000 0.245 60 V C 2.395 178.437 176.094 -0.086 0.000 1.045 60 V CA 2.244 64.507 62.300 -0.061 0.000 1.024 60 V CB -0.650 31.153 31.823 -0.033 0.000 0.651 60 V HN 0.533 nan 8.190 nan 0.000 0.449 61 K N -0.028 120.308 120.400 -0.106 0.000 2.103 61 K HA -0.114 4.206 4.320 0.000 0.000 0.207 61 K C 1.861 178.367 176.600 -0.156 0.000 1.048 61 K CA 1.342 57.559 56.287 -0.116 0.000 0.930 61 K CB -0.263 32.171 32.500 -0.111 0.000 0.716 61 K HN 0.379 nan 8.250 nan 0.000 0.444 62 L N -0.281 120.798 121.223 -0.240 0.000 2.599 62 L HA 0.077 4.417 4.340 0.000 0.000 0.230 62 L C 1.095 177.878 176.870 -0.145 0.000 1.141 62 L CA 0.334 55.033 54.840 -0.235 0.000 0.877 62 L CB -0.156 41.677 42.059 -0.376 0.000 1.009 62 L HN 0.438 nan 8.230 nan 0.000 0.447 63 G N 0.151 108.883 108.800 -0.113 0.000 2.153 63 G HA2 -0.298 3.662 3.960 0.000 0.000 0.252 63 G HA3 -0.298 3.662 3.960 0.000 0.000 0.252 63 G C 0.806 175.666 174.900 -0.066 0.000 0.994 63 G CA 0.446 45.501 45.100 -0.075 0.000 0.698 63 G HN 0.355 nan 8.290 nan 0.000 0.521 64 L N -1.217 119.958 121.223 -0.080 0.000 2.209 64 L HA 0.244 4.584 4.340 0.000 0.000 0.207 64 L C 0.970 177.818 176.870 -0.037 0.000 1.094 64 L CA 0.809 55.615 54.840 -0.056 0.000 0.790 64 L CB 0.108 42.129 42.059 -0.063 0.000 0.932 64 L HN 0.189 nan 8.230 nan 0.000 0.447 65 V N -0.644 119.247 119.914 -0.039 0.000 2.789 65 V HA 0.217 4.337 4.120 0.000 0.000 0.311 65 V C -1.168 174.911 176.094 -0.025 0.000 1.073 65 V CA -1.072 61.214 62.300 -0.023 0.000 0.921 65 V CB 2.139 33.954 31.823 -0.013 0.000 1.009 65 V HN 0.032 nan 8.190 nan 0.000 0.426 66 D N 2.000 122.389 120.400 -0.018 0.000 2.341 66 D HA 0.265 4.905 4.640 0.000 0.000 0.245 66 D C 1.043 177.334 176.300 -0.014 0.000 1.106 66 D CA -0.355 53.635 54.000 -0.017 0.000 0.905 66 D CB 0.923 41.716 40.800 -0.013 0.000 1.202 66 D HN 0.456 nan 8.370 nan 0.000 0.426 67 R N 0.985 121.476 120.500 -0.015 0.000 2.105 67 R HA -0.203 4.138 4.340 0.000 0.000 0.239 67 R C 0.955 177.250 176.300 -0.008 0.000 1.135 67 R CA 1.416 57.509 56.100 -0.012 0.000 0.967 67 R CB 0.167 30.460 30.300 -0.012 0.000 0.861 67 R HN 0.375 nan 8.270 nan 0.000 0.442 68 E N 0.050 120.246 120.200 -0.007 0.000 2.299 68 E HA -0.075 4.275 4.350 0.000 0.000 0.193 68 E C 1.191 177.789 176.600 -0.003 0.000 0.998 68 E CA 0.798 57.195 56.400 -0.004 0.000 0.851 68 E CB 0.062 29.760 29.700 -0.004 0.000 0.795 68 E HN 0.302 nan 8.360 nan 0.000 0.492 69 D N -0.738 119.660 120.400 -0.004 0.000 2.144 69 D HA -0.061 4.579 4.640 0.000 0.000 0.200 69 D C 1.892 178.191 176.300 -0.001 0.000 0.978 69 D CA 1.359 55.357 54.000 -0.002 0.000 0.833 69 D CB -0.487 40.310 40.800 -0.004 0.000 0.961 69 D HN 0.301 nan 8.370 nan 0.000 0.470 70 G N 0.593 109.392 108.800 -0.002 0.000 2.408 70 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 70 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 70 G C 1.620 176.520 174.900 -0.000 0.000 1.150 70 G CA 0.442 45.541 45.100 -0.001 0.000 0.776 70 G HN 0.233 nan 8.290 nan 0.000 0.542 71 K N -0.328 120.071 120.400 -0.001 0.000 2.148 71 K HA 0.000 4.320 4.320 0.000 0.000 0.204 71 K C 2.639 179.241 176.600 0.003 0.000 1.050 71 K CA 0.689 56.977 56.287 0.001 0.000 0.942 71 K CB -0.028 32.472 32.500 0.001 0.000 0.724 71 K HN 0.199 nan 8.250 nan 0.000 0.446 72 Q N 0.588 120.389 119.800 0.003 0.000 2.123 72 Q HA 0.014 4.354 4.340 0.000 0.000 0.199 72 Q C 1.210 177.213 176.000 0.005 0.000 0.966 72 Q CA 0.626 56.431 55.803 0.003 0.000 0.845 72 Q CB 0.002 28.742 28.738 0.002 0.000 0.907 72 Q HN 0.283 nan 8.270 nan 0.000 0.439 76 R N 0.611 121.114 120.500 0.005 0.000 2.096 76 R HA -0.200 4.140 4.340 0.000 0.000 0.240 76 R C 1.878 178.178 176.300 0.000 0.000 1.139 76 R CA 2.358 58.460 56.100 0.003 0.000 0.952 76 R CB -0.157 30.146 30.300 0.004 0.000 0.854 76 R HN 0.327 nan 8.270 nan 0.000 0.436 77 L N 0.717 121.943 121.223 0.004 0.000 2.109 77 L HA -0.057 4.283 4.340 0.000 0.000 0.207 77 L C 2.150 179.018 176.870 -0.004 0.000 1.086 77 L CA 1.612 56.453 54.840 0.002 0.000 0.760 77 L CB -0.346 41.720 42.059 0.012 0.000 0.910 77 L HN 0.196 nan 8.230 nan 0.000 0.437 78 E N -0.564 119.640 120.200 0.008 0.000 2.110 78 E HA -0.263 4.088 4.350 0.000 0.000 0.193 78 E C 2.118 178.719 176.600 0.003 0.000 0.988 78 E CA 1.009 57.418 56.400 0.016 0.000 0.804 78 E CB -0.063 29.654 29.700 0.029 0.000 0.745 78 E HN 0.317 nan 8.360 nan 0.000 0.458 79 K N 0.794 121.191 120.400 -0.004 0.000 2.026 79 K HA -0.230 4.090 4.320 0.000 0.000 0.208 79 K C 2.073 178.653 176.600 -0.033 0.000 1.048 79 K CA 1.412 57.692 56.287 -0.011 0.000 0.929 79 K CB 0.076 32.570 32.500 -0.009 0.000 0.713 79 K HN -0.088 nan 8.250 nan 0.000 0.439 80 E N 0.785 120.959 120.200 -0.043 0.000 2.072 80 E HA -0.146 4.204 4.350 0.000 0.000 0.191 80 E C 1.826 178.352 176.600 -0.122 0.000 0.985 80 E CA 0.700 57.057 56.400 -0.071 0.000 0.801 80 E CB -0.151 29.515 29.700 -0.057 0.000 0.750 80 E HN 0.191 nan 8.360 nan 0.000 0.452 81 L N -0.047 121.100 121.223 -0.126 0.000 2.083 81 L HA -0.124 4.216 4.340 0.000 0.000 0.209 81 L C 2.122 178.805 176.870 -0.313 0.000 1.083 81 L CA 1.507 56.199 54.840 -0.247 0.000 0.752 81 L CB -0.458 41.503 42.059 -0.163 0.000 0.899 81 L HN 0.026 nan 8.230 nan 0.000 0.433 82 S N -0.658 114.984 115.700 -0.097 0.000 2.368 82 S HA -0.201 4.269 4.470 0.000 0.000 0.225 82 S C 1.941 176.519 174.600 -0.037 0.000 1.030 82 S CA 1.262 59.466 58.200 0.006 0.000 0.999 82 S CB -0.236 62.986 63.200 0.037 0.000 0.844 82 S HN 0.398 nan 8.310 nan 0.000 0.459 83 K N 0.488 120.839 120.400 -0.082 0.000 2.020 83 K HA -0.164 4.157 4.320 0.000 0.000 0.212 83 K C 2.124 178.619 176.600 -0.175 0.000 1.050 83 K CA 1.392 57.618 56.287 -0.101 0.000 0.929 83 K CB -0.467 31.971 32.500 -0.103 0.000 0.714 83 K HN 0.203 nan 8.250 nan 0.000 0.443 84 L N 1.008 122.056 121.223 -0.292 0.000 2.017 84 L HA -0.183 4.157 4.340 0.000 0.000 0.208 84 L C 2.215 178.736 176.870 -0.580 0.000 1.073 84 L CA 1.908 56.437 54.840 -0.519 0.000 0.745 84 L CB -0.672 41.031 42.059 -0.594 0.000 0.894 84 L HN 0.252 nan 8.230 nan 0.000 0.432 85 H N -0.224 118.708 119.070 -0.230 0.000 2.319 85 H HA -0.192 4.365 4.556 0.000 0.000 0.299 85 H C 2.174 177.516 175.328 0.022 0.000 1.092 85 H CA 1.765 57.811 56.048 -0.003 0.000 1.302 85 H CB -0.262 29.543 29.762 0.072 0.000 1.373 85 H HN 0.559 nan 8.280 nan 0.000 0.497 86 E N 0.538 120.796 120.200 0.096 0.000 2.085 86 E HA -0.157 4.193 4.350 0.000 0.000 0.194 86 E C 2.365 178.984 176.600 0.032 0.000 0.994 86 E CA 1.021 57.456 56.400 0.057 0.000 0.801 86 E CB -0.001 29.713 29.700 0.022 0.000 0.743 86 E HN 0.390 nan 8.360 nan 0.000 0.453 87 A N 0.593 123.383 122.820 -0.050 0.000 1.908 87 A HA -0.172 4.148 4.320 0.000 0.000 0.218 87 A C 2.033 179.651 177.584 0.056 0.000 1.181 87 A CA 1.342 53.344 52.037 -0.058 0.000 0.627 87 A CB -1.085 17.815 19.000 -0.167 0.000 0.818 87 A HN 0.445 nan 8.150 nan 0.000 0.445 88 F N 0.454 120.431 119.950 0.046 0.000 2.120 88 F HA -0.227 4.300 4.527 0.000 0.000 0.300 88 F C 2.735 178.558 175.800 0.037 0.000 1.095 88 F CA 1.331 59.361 58.000 0.050 0.000 1.249 88 F CB -0.566 38.491 39.000 0.094 0.000 0.995 88 F HN 0.181 nan 8.300 nan 0.000 0.480 89 T N 0.665 115.361 114.554 0.236 0.000 2.849 89 T HA -0.160 4.190 4.350 0.000 0.000 0.270 89 T C 1.752 176.506 174.700 0.091 0.000 1.066 89 T CA 1.052 63.231 62.100 0.131 0.000 1.130 89 T CB -0.283 68.643 68.868 0.097 0.000 0.864 89 T HN 0.237 nan 8.240 nan 0.000 0.481 90 L N -0.260 121.017 121.223 0.089 0.000 2.408 90 L HA 0.291 4.631 4.340 0.000 0.000 0.215 90 L C 1.383 178.287 176.870 0.058 0.000 1.081 90 L CA -0.090 54.785 54.840 0.058 0.000 0.840 90 L CB -0.165 41.918 42.059 0.040 0.000 1.002 90 L HN 0.101 nan 8.230 nan 0.000 0.468 91 V N 0.000 119.965 119.914 0.084 0.000 2.409 91 V HA 0.000 4.120 4.120 0.000 0.000 0.244 91 V CA 0.000 62.345 62.300 0.075 0.000 1.235 91 V CB 0.000 31.889 31.823 0.109 0.000 1.184 91 V HN 0.000 nan 8.190 nan 0.000 0.556