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 1jfi_1_A DATA FIRST_RESID 10 DATA SEQUENCE ARFPPARIKK IMQTDEEIGK VAAAVPVIIS RALELFLESL LKKACQVTQS DATA SEQUENCE RXXXTMTTSH LKQCIE 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.160 177.584 -0.707 0.000 1.274 10 A CA 0.000 51.825 52.037 -0.353 0.000 0.836 10 A CB 0.000 18.800 19.000 -0.333 0.000 0.831 11 R N 1.083 121.233 120.500 -0.585 0.000 2.459 11 R HA 0.788 5.128 4.340 0.000 0.000 0.281 11 R C -1.493 174.383 176.300 -0.707 0.000 1.050 11 R CA -0.099 55.686 56.100 -0.526 0.000 1.055 11 R CB 0.239 30.409 30.300 -0.217 0.000 1.045 11 R HN 0.489 nan 8.270 nan 0.000 0.495 12 F N 3.898 123.857 119.950 0.015 0.000 2.492 12 F HA 0.448 4.975 4.527 -0.000 0.000 0.327 12 F C -1.669 174.137 175.800 0.010 0.000 1.079 12 F CA -2.751 55.258 58.000 0.014 0.000 0.967 12 F CB 1.738 40.748 39.000 0.018 0.000 1.169 12 F HN 0.495 nan 8.300 nan 0.000 0.472 13 P HA 0.030 nan 4.420 nan 0.000 0.254 13 P C -2.209 175.144 177.300 0.089 0.000 1.186 13 P CA -0.653 62.508 63.100 0.101 0.000 0.868 13 P CB 0.151 31.904 31.700 0.089 0.000 0.856 14 P HA -0.262 nan 4.420 nan 0.000 0.216 14 P C 1.407 178.728 177.300 0.036 0.000 1.153 14 P CA 1.778 64.909 63.100 0.051 0.000 0.858 14 P CB -0.137 31.586 31.700 0.037 0.000 0.789 15 A N -0.090 122.749 122.820 0.031 0.000 1.892 15 A HA -0.276 4.044 4.320 0.000 0.000 0.218 15 A C 2.413 180.010 177.584 0.021 0.000 1.188 15 A CA 2.398 54.448 52.037 0.022 0.000 0.631 15 A CB -1.208 17.804 19.000 0.020 0.000 0.822 15 A HN 0.025 nan 8.150 nan 0.000 0.447 16 R N 0.201 120.719 120.500 0.030 0.000 2.081 16 R HA -0.005 4.335 4.340 0.000 0.000 0.235 16 R C 1.748 178.058 176.300 0.016 0.000 1.131 16 R CA 1.869 57.984 56.100 0.025 0.000 0.960 16 R CB -0.899 29.424 30.300 0.038 0.000 0.856 16 R HN 0.546 nan 8.270 nan 0.000 0.436 17 I N 0.568 121.152 120.570 0.023 0.000 2.226 17 I HA -0.274 3.896 4.170 0.000 0.000 0.245 17 I C 2.458 178.575 176.117 -0.001 0.000 1.100 17 I CA 1.667 62.972 61.300 0.008 0.000 1.374 17 I CB -0.289 37.725 38.000 0.023 0.000 1.057 17 I HN 0.263 nan 8.210 nan 0.000 0.413 18 K N 1.120 121.524 120.400 0.006 0.000 2.057 18 K HA -0.211 4.109 4.320 0.000 0.000 0.206 18 K C 2.153 178.751 176.600 -0.003 0.000 1.050 18 K CA 1.369 57.657 56.287 0.001 0.000 0.935 18 K CB 0.091 32.594 32.500 0.005 0.000 0.715 18 K HN -0.061 nan 8.250 nan 0.000 0.439 19 K N 0.965 121.365 120.400 0.000 0.000 2.057 19 K HA -0.046 4.274 4.320 0.000 0.000 0.207 19 K C 1.838 178.434 176.600 -0.008 0.000 1.049 19 K CA 1.442 57.728 56.287 -0.002 0.000 0.931 19 K CB -0.124 32.377 32.500 0.001 0.000 0.714 19 K HN 0.194 nan 8.250 nan 0.000 0.440 20 I N -0.009 120.555 120.570 -0.011 0.000 2.179 20 I HA -0.314 3.856 4.170 0.000 0.000 0.242 20 I C 2.195 178.298 176.117 -0.024 0.000 1.088 20 I CA 1.269 62.557 61.300 -0.020 0.000 1.357 20 I CB -0.260 37.722 38.000 -0.030 0.000 1.051 20 I HN 0.191 nan 8.210 nan 0.000 0.409 21 M N -0.068 119.518 119.600 -0.023 0.000 2.106 21 M HA -0.272 4.208 4.480 0.000 0.000 0.259 21 M C 1.795 178.084 176.300 -0.019 0.000 1.068 21 M CA 1.839 57.125 55.300 -0.024 0.000 1.100 21 M CB -0.401 32.187 32.600 -0.020 0.000 1.351 21 M HN 0.264 nan 8.290 nan 0.000 0.404 22 Q N -0.855 118.936 119.800 -0.014 0.000 2.329 22 Q HA 0.015 4.355 4.340 0.000 0.000 0.208 22 Q C 1.165 177.158 176.000 -0.011 0.000 0.934 22 Q CA 0.359 56.156 55.803 -0.011 0.000 0.951 22 Q CB -0.131 28.602 28.738 -0.008 0.000 1.017 22 Q HN 0.382 nan 8.270 nan 0.000 0.490 23 T N 0.546 115.091 114.554 -0.014 0.000 3.118 23 T HA -0.047 4.303 4.350 0.000 0.000 0.260 23 T C 0.154 174.846 174.700 -0.014 0.000 1.139 23 T CA 0.520 62.612 62.100 -0.013 0.000 1.085 23 T CB 0.035 68.894 68.868 -0.016 0.000 0.934 23 T HN 0.167 nan 8.240 nan 0.000 0.518 24 D N 1.452 121.843 120.400 -0.015 0.000 2.329 24 D HA 0.114 4.754 4.640 0.000 0.000 0.232 24 D C 0.871 177.163 176.300 -0.012 0.000 1.088 24 D CA -0.274 53.717 54.000 -0.015 0.000 0.835 24 D CB 1.117 41.906 40.800 -0.018 0.000 1.078 24 D HN 0.043 nan 8.370 nan 0.000 0.495 25 E N 2.575 122.768 120.200 -0.010 0.000 2.204 25 E HA -0.163 4.187 4.350 0.000 0.000 0.195 25 E C 1.211 177.806 176.600 -0.008 0.000 0.990 25 E CA 0.840 57.235 56.400 -0.009 0.000 0.821 25 E CB 0.342 30.038 29.700 -0.007 0.000 0.750 25 E HN 0.568 nan 8.360 nan 0.000 0.477 26 E N 0.417 120.611 120.200 -0.010 0.000 2.152 26 E HA -0.064 4.286 4.350 0.000 0.000 0.192 26 E C 0.643 177.237 176.600 -0.009 0.000 0.983 26 E CA 0.136 56.531 56.400 -0.009 0.000 0.818 26 E CB -0.202 29.492 29.700 -0.010 0.000 0.758 26 E HN 0.195 nan 8.360 nan 0.000 0.467 27 I N 1.547 122.110 120.570 -0.011 0.000 2.581 27 I HA 0.016 4.186 4.170 0.000 0.000 0.285 27 I C 1.348 177.460 176.117 -0.008 0.000 1.129 27 I CA 0.292 61.585 61.300 -0.011 0.000 1.397 27 I CB 0.811 38.803 38.000 -0.013 0.000 1.399 27 I HN -0.120 nan 8.210 nan 0.000 0.537 28 G N 6.416 115.212 108.800 -0.007 0.000 3.086 28 G HA2 0.227 4.187 3.960 0.000 0.000 0.159 28 G HA3 0.227 4.187 3.960 0.000 0.000 0.159 28 G C -0.003 174.894 174.900 -0.005 0.000 1.654 28 G CA -0.584 44.513 45.100 -0.006 0.000 1.078 28 G HN 0.494 nan 8.290 nan 0.000 0.558 29 K N -0.751 119.646 120.400 -0.004 0.000 2.237 29 K HA 0.447 4.767 4.320 0.000 0.000 0.270 29 K C -0.998 175.600 176.600 -0.003 0.000 1.015 29 K CA -0.198 56.087 56.287 -0.003 0.000 0.949 29 K CB 1.915 34.414 32.500 -0.002 0.000 0.976 29 K HN 0.171 nan 8.250 nan 0.000 0.472 30 V N 1.570 121.483 119.914 -0.002 0.000 2.638 30 V HA 0.479 4.599 4.120 0.000 0.000 0.306 30 V C -0.876 175.217 176.094 -0.000 0.000 1.052 30 V CA -0.704 61.595 62.300 -0.002 0.000 0.885 30 V CB 1.552 33.373 31.823 -0.004 0.000 0.999 30 V HN 0.921 nan 8.190 nan 0.000 0.424 31 A N 5.351 128.171 122.820 0.000 0.000 2.548 31 A HA 0.514 4.834 4.320 0.000 0.000 0.247 31 A C 1.724 179.310 177.584 0.003 0.000 1.067 31 A CA 0.660 52.698 52.037 0.002 0.000 0.757 31 A CB 0.256 19.257 19.000 0.002 0.000 0.996 31 A HN 2.159 nan 8.150 nan 0.000 0.504 32 A N 3.259 126.082 122.820 0.004 0.000 1.954 32 A HA -0.103 4.217 4.320 0.000 0.000 0.222 32 A C 2.371 179.960 177.584 0.008 0.000 1.199 32 A CA 2.874 54.915 52.037 0.006 0.000 0.657 32 A CB -0.985 18.018 19.000 0.005 0.000 0.823 32 A HN 1.895 nan 8.150 nan 0.000 0.463 33 A N -1.196 121.629 122.820 0.007 0.000 2.066 33 A HA 0.162 4.482 4.320 0.000 0.000 0.218 33 A C 2.165 179.755 177.584 0.011 0.000 1.157 33 A CA 1.377 53.420 52.037 0.009 0.000 0.670 33 A CB -0.726 18.279 19.000 0.008 0.000 0.804 33 A HN 0.396 nan 8.150 nan 0.000 0.453 34 V N 0.690 120.609 119.914 0.008 0.000 2.231 34 V HA -0.213 3.907 4.120 0.000 0.000 0.248 34 V C -0.020 176.081 176.094 0.012 0.000 1.054 34 V CA 2.797 65.102 62.300 0.008 0.000 1.015 34 V CB -1.403 30.421 31.823 0.002 0.000 0.638 34 V HN 0.366 nan 8.190 nan 0.000 0.444 35 P HA -0.162 nan 4.420 nan 0.000 0.217 35 P C 1.842 179.163 177.300 0.035 0.000 1.148 35 P CA 2.102 65.214 63.100 0.020 0.000 0.828 35 P CB -0.209 31.502 31.700 0.020 0.000 0.783 36 V N -1.730 118.203 119.914 0.032 0.000 2.548 36 V HA -0.168 3.952 4.120 0.000 0.000 0.249 36 V C 2.077 178.198 176.094 0.044 0.000 1.055 36 V CA 1.537 63.861 62.300 0.040 0.000 1.065 36 V CB -1.661 30.178 31.823 0.028 0.000 0.681 36 V HN 0.145 nan 8.190 nan 0.000 0.462 37 I N -1.289 119.301 120.570 0.033 0.000 2.353 37 I HA -0.045 4.125 4.170 0.000 0.000 0.248 37 I C 2.510 178.652 176.117 0.041 0.000 1.119 37 I CA 1.724 63.044 61.300 0.034 0.000 1.417 37 I CB -0.600 37.413 38.000 0.022 0.000 1.078 37 I HN 0.189 nan 8.210 nan 0.000 0.421 38 I N 1.459 122.047 120.570 0.031 0.000 2.335 38 I HA -0.270 3.900 4.170 0.000 0.000 0.251 38 I C 2.913 179.065 176.117 0.057 0.000 1.129 38 I CA 1.615 62.928 61.300 0.022 0.000 1.402 38 I CB -0.341 37.658 38.000 -0.002 0.000 1.069 38 I HN 0.411 nan 8.210 nan 0.000 0.424 39 S N 0.817 116.576 115.700 0.098 0.000 2.356 39 S HA -0.254 4.216 4.470 0.000 0.000 0.223 39 S C 2.200 176.940 174.600 0.234 0.000 1.032 39 S CA 1.620 59.945 58.200 0.209 0.000 1.005 39 S CB -0.155 63.169 63.200 0.205 0.000 0.867 39 S HN 0.272 nan 8.310 nan 0.000 0.449 40 R N 1.252 121.834 120.500 0.137 0.000 2.081 40 R HA 0.129 4.469 4.340 0.000 0.000 0.235 40 R C 2.300 178.675 176.300 0.125 0.000 1.131 40 R CA 1.719 57.889 56.100 0.117 0.000 0.960 40 R CB -1.112 29.229 30.300 0.069 0.000 0.856 40 R HN 0.446 nan 8.270 nan 0.000 0.436 41 A N 0.340 123.218 122.820 0.098 0.000 1.877 41 A HA -0.126 4.194 4.320 0.000 0.000 0.216 41 A C 2.002 179.661 177.584 0.123 0.000 1.186 41 A CA 1.446 53.535 52.037 0.086 0.000 0.620 41 A CB -0.762 18.260 19.000 0.038 0.000 0.822 41 A HN 0.350 nan 8.150 nan 0.000 0.443 42 L N 0.245 121.530 121.223 0.104 0.000 2.079 42 L HA -0.161 4.179 4.340 0.000 0.000 0.210 42 L C 2.202 179.217 176.870 0.242 0.000 1.081 42 L CA 2.618 57.509 54.840 0.085 0.000 0.752 42 L CB -0.709 41.292 42.059 -0.097 0.000 0.896 42 L HN 0.633 nan 8.230 nan 0.000 0.433 43 E N -0.781 119.625 120.200 0.344 0.000 2.072 43 E HA -0.213 4.137 4.350 0.000 0.000 0.191 43 E C 2.240 178.971 176.600 0.218 0.000 0.985 43 E CA 1.271 57.895 56.400 0.374 0.000 0.801 43 E CB -0.174 29.694 29.700 0.281 0.000 0.750 43 E HN 0.581 nan 8.360 nan 0.000 0.452 44 L N 0.128 121.458 121.223 0.178 0.000 2.141 44 L HA -0.107 4.233 4.340 0.000 0.000 0.209 44 L C 2.361 179.319 176.870 0.146 0.000 1.094 44 L CA 0.757 55.675 54.840 0.131 0.000 0.763 44 L CB -0.326 41.800 42.059 0.110 0.000 0.908 44 L HN 0.249 nan 8.230 nan 0.000 0.437 45 F N 0.322 120.293 119.950 0.036 0.000 2.206 45 F HA -0.134 4.393 4.527 0.000 0.000 0.298 45 F C 2.063 177.874 175.800 0.018 0.000 1.090 45 F CA 1.279 59.289 58.000 0.016 0.000 1.323 45 F CB 0.037 39.035 39.000 -0.003 0.000 1.028 45 F HN -0.133 nan 8.300 nan 0.000 0.492 46 L N 0.193 121.424 121.223 0.012 0.000 2.109 46 L HA -0.136 4.204 4.340 0.000 0.000 0.207 46 L C 2.531 179.340 176.870 -0.100 0.000 1.086 46 L CA 1.584 56.363 54.840 -0.101 0.000 0.760 46 L CB -0.816 41.298 42.059 0.092 0.000 0.910 46 L HN 0.249 nan 8.230 nan 0.000 0.437 47 E N -0.155 120.033 120.200 -0.021 0.000 2.051 47 E HA -0.248 4.102 4.350 0.000 0.000 0.192 47 E C 2.327 178.889 176.600 -0.064 0.000 0.991 47 E CA 1.511 57.899 56.400 -0.020 0.000 0.799 47 E CB 0.070 29.779 29.700 0.014 0.000 0.748 47 E HN 0.282 nan 8.360 nan 0.000 0.449 48 S N 0.030 115.678 115.700 -0.086 0.000 2.368 48 S HA -0.146 4.324 4.470 0.000 0.000 0.224 48 S C 1.986 176.489 174.600 -0.161 0.000 1.029 48 S CA 1.064 59.205 58.200 -0.098 0.000 0.988 48 S CB -0.292 62.865 63.200 -0.073 0.000 0.838 48 S HN 0.341 nan 8.310 nan 0.000 0.462 49 L N 1.735 122.777 121.223 -0.301 0.000 2.005 49 L HA 0.112 4.452 4.340 0.000 0.000 0.207 49 L C 2.105 178.864 176.870 -0.186 0.000 1.072 49 L CA 1.767 56.405 54.840 -0.337 0.000 0.744 49 L CB -0.829 40.839 42.059 -0.651 0.000 0.895 49 L HN 0.380 nan 8.230 nan 0.000 0.433 50 L N -0.518 120.615 121.223 -0.150 0.000 2.083 50 L HA -0.216 4.124 4.340 0.000 0.000 0.209 50 L C 2.581 179.415 176.870 -0.060 0.000 1.083 50 L CA 1.445 56.238 54.840 -0.079 0.000 0.752 50 L CB -0.658 41.372 42.059 -0.049 0.000 0.899 50 L HN 0.283 nan 8.230 nan 0.000 0.433 51 K N -0.313 120.050 120.400 -0.062 0.000 2.211 51 K HA -0.113 4.207 4.320 0.000 0.000 0.203 51 K C 2.099 178.670 176.600 -0.048 0.000 1.050 51 K CA 0.735 56.994 56.287 -0.047 0.000 0.945 51 K CB 0.102 32.578 32.500 -0.040 0.000 0.732 51 K HN 0.210 nan 8.250 nan 0.000 0.451 52 K N 0.380 120.745 120.400 -0.058 0.000 2.067 52 K HA 0.031 4.351 4.320 0.000 0.000 0.203 52 K C 2.175 178.750 176.600 -0.042 0.000 1.048 52 K CA 0.962 57.220 56.287 -0.048 0.000 0.954 52 K CB -0.202 32.267 32.500 -0.053 0.000 0.737 52 K HN 0.045 nan 8.250 nan 0.000 0.444 53 A N 1.130 123.925 122.820 -0.042 0.000 2.019 53 A HA -0.200 4.120 4.320 0.000 0.000 0.219 53 A C 2.529 180.089 177.584 -0.040 0.000 1.164 53 A CA 1.684 53.710 52.037 -0.018 0.000 0.644 53 A CB -1.060 17.939 19.000 -0.002 0.000 0.805 53 A HN 0.462 nan 8.150 nan 0.000 0.449 54 C N -0.691 118.580 119.300 -0.049 0.000 2.440 54 C HA -0.105 4.355 4.460 0.000 0.000 0.278 54 C C 2.724 177.665 174.990 -0.082 0.000 1.295 54 C CA 1.471 60.451 59.018 -0.062 0.000 1.738 54 C CB -1.379 26.334 27.740 -0.045 0.000 1.987 54 C HN 0.699 nan 8.230 nan 0.000 0.492 55 Q N -0.146 119.615 119.800 -0.065 0.000 2.020 55 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 55 Q C 2.289 178.239 176.000 -0.085 0.000 0.982 55 Q CA 2.079 57.845 55.803 -0.062 0.000 0.838 55 Q CB -0.262 28.451 28.738 -0.043 0.000 0.899 55 Q HN 0.609 nan 8.270 nan 0.000 0.423 56 V N 1.247 121.111 119.914 -0.083 0.000 2.469 56 V HA -0.280 3.840 4.120 0.000 0.000 0.251 56 V C 2.569 178.506 176.094 -0.263 0.000 1.064 56 V CA 2.123 64.367 62.300 -0.093 0.000 1.066 56 V CB -1.223 30.592 31.823 -0.013 0.000 0.667 56 V HN 0.645 nan 8.190 nan 0.000 0.461 57 T N -1.891 112.429 114.554 -0.389 0.000 2.812 57 T HA -0.228 4.122 4.350 0.000 0.000 0.264 57 T C 1.692 176.189 174.700 -0.339 0.000 1.042 57 T CA 1.204 62.895 62.100 -0.681 0.000 1.140 57 T CB -0.380 68.223 68.868 -0.441 0.000 0.870 57 T HN 0.524 nan 8.240 nan 0.000 0.445 58 Q N 1.600 121.287 119.800 -0.188 0.000 2.515 58 Q HA 0.069 4.409 4.340 0.000 0.000 0.212 58 Q C 1.602 177.550 176.000 -0.087 0.000 0.970 58 Q CA 0.971 56.708 55.803 -0.111 0.000 0.941 58 Q CB -0.056 28.637 28.738 -0.075 0.000 0.998 58 Q HN 0.765 nan 8.270 nan 0.000 0.518 59 S N -0.441 115.199 115.700 -0.100 0.000 2.561 59 S HA 0.296 4.766 4.470 0.000 0.000 0.245 59 S C 0.184 174.758 174.600 -0.043 0.000 1.001 59 S CA -0.655 57.511 58.200 -0.058 0.000 1.002 59 S CB 0.403 63.577 63.200 -0.044 0.000 0.805 59 S HN 0.019 nan 8.310 nan 0.000 0.458 65 M N 3.880 123.538 119.600 0.097 0.000 2.200 65 M HA 0.498 4.978 4.480 0.000 0.000 0.355 65 M C 0.503 176.916 176.300 0.189 0.000 1.283 65 M CA 0.320 55.734 55.300 0.189 0.000 1.124 65 M CB 0.506 33.162 32.600 0.093 0.000 1.625 65 M HN 0.846 nan 8.290 nan 0.000 0.463 66 T N 0.070 114.775 114.554 0.253 0.000 2.927 66 T HA 0.278 4.628 4.350 0.000 0.000 0.286 66 T C 0.810 175.465 174.700 -0.075 0.000 1.040 66 T CA -0.249 61.835 62.100 -0.026 0.000 1.010 66 T CB 1.404 70.151 68.868 -0.202 0.000 1.177 66 T HN 0.722 nan 8.240 nan 0.000 0.546 67 T N 0.368 114.872 114.554 -0.083 0.000 2.803 67 T HA -0.158 4.192 4.350 0.000 0.000 0.269 67 T C 2.012 176.661 174.700 -0.084 0.000 1.052 67 T CA 2.607 64.671 62.100 -0.059 0.000 1.136 67 T CB -1.124 67.715 68.868 -0.048 0.000 0.864 67 T HN 0.799 nan 8.240 nan 0.000 0.467 68 S N 0.786 116.381 115.700 -0.176 0.000 2.355 68 S HA -0.158 4.312 4.470 0.000 0.000 0.222 68 S C 1.930 176.468 174.600 -0.104 0.000 1.031 68 S CA 1.130 59.229 58.200 -0.168 0.000 0.993 68 S CB -0.946 62.111 63.200 -0.238 0.000 0.859 68 S HN 0.697 nan 8.310 nan 0.000 0.453 69 H N 1.258 120.325 119.070 -0.006 0.000 2.460 69 H HA 0.061 4.617 4.556 0.000 0.000 0.297 69 H C 1.858 177.177 175.328 -0.014 0.000 1.103 69 H CA 1.228 57.270 56.048 -0.010 0.000 1.292 69 H CB -0.436 29.319 29.762 -0.011 0.000 1.376 69 H HN 0.301 nan 8.280 nan 0.000 0.531 70 L N 0.846 122.117 121.223 0.080 0.000 2.084 70 L HA -0.022 4.318 4.340 0.000 0.000 0.202 70 L C 2.348 179.231 176.870 0.022 0.000 1.074 70 L CA 1.267 56.129 54.840 0.037 0.000 0.757 70 L CB -0.429 41.644 42.059 0.022 0.000 0.918 70 L HN 0.004 nan 8.230 nan 0.000 0.444 71 K N -0.307 120.100 120.400 0.013 0.000 2.127 71 K HA -0.232 4.088 4.320 0.000 0.000 0.208 71 K C 1.556 178.167 176.600 0.018 0.000 1.047 71 K CA 1.415 57.709 56.287 0.013 0.000 0.927 71 K CB -0.260 32.240 32.500 0.000 0.000 0.716 71 K HN 0.456 nan 8.250 nan 0.000 0.450 72 Q N -0.322 119.491 119.800 0.021 0.000 2.408 72 Q HA -0.042 4.298 4.340 0.000 0.000 0.214 72 Q C 0.850 176.862 176.000 0.020 0.000 0.957 72 Q CA 0.177 55.995 55.803 0.024 0.000 0.965 72 Q CB -0.042 28.717 28.738 0.034 0.000 0.991 72 Q HN 0.391 nan 8.270 nan 0.000 0.505 73 C N -1.334 117.977 119.300 0.017 0.000 3.757 73 C HA 0.273 4.733 4.460 0.000 0.000 0.358 73 C C 1.388 176.393 174.990 0.025 0.000 1.484 73 C CA -0.317 58.705 59.018 0.006 0.000 1.862 73 C CB 0.356 28.083 27.740 -0.022 0.000 2.654 73 C HN 0.432 nan 8.230 nan 0.000 0.699 74 I N 2.076 122.668 120.570 0.038 0.000 3.877 74 I HA 0.110 4.280 4.170 0.000 0.000 0.332 74 I C 0.895 177.038 176.117 0.043 0.000 1.525 74 I CA 0.197 61.535 61.300 0.062 0.000 1.146 74 I CB -0.448 37.596 38.000 0.073 0.000 1.137 74 I HN 0.466 nan 8.210 nan 0.000 0.424 75 E N 0.000 120.219 120.200 0.032 0.000 2.725 75 E HA 0.000 4.350 4.350 0.000 0.000 0.291 75 E CA 0.000 56.414 56.400 0.023 0.000 0.976 75 E CB 0.000 29.711 29.700 0.018 0.000 0.812 75 E HN 0.000 nan 8.360 nan 0.000 0.440