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 3cf5_1_V DATA FIRST_RESID 1 DATA SEQUENCE MKPSEMRNLQ ATDFAKEIDA RKKELMELRF QAAAGQLAQP HRVRQLRREV DATA SEQUENCE AQLNTVKAEL ARKGEQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 K N -0.430 119.953 120.400 -0.029 0.000 2.948 2 K HA 0.444 4.764 4.320 -0.000 0.000 0.182 2 K C -2.262 174.344 176.600 0.009 0.000 1.750 2 K CA -0.332 55.945 56.287 -0.017 0.000 1.390 2 K CB -1.097 31.394 32.500 -0.014 0.000 1.986 2 K HN 0.155 nan 8.250 nan 0.000 0.628 3 P HA 0.087 nan 4.420 nan 0.000 0.273 3 P C 0.328 177.649 177.300 0.035 0.000 1.252 3 P CA 0.208 63.319 63.100 0.019 0.000 0.809 3 P CB 0.515 32.223 31.700 0.012 0.000 1.017 4 S N -0.420 115.300 115.700 0.034 0.000 2.413 4 S HA -0.252 4.218 4.470 -0.000 0.000 0.237 4 S C 1.258 175.889 174.600 0.050 0.000 1.044 4 S CA 1.576 59.800 58.200 0.041 0.000 1.024 4 S CB -0.847 62.369 63.200 0.027 0.000 0.829 4 S HN 0.574 nan 8.310 nan 0.000 0.475 5 E N 0.058 120.282 120.200 0.039 0.000 2.515 5 E HA -0.050 4.300 4.350 -0.000 0.000 0.201 5 E C 1.662 178.297 176.600 0.058 0.000 1.071 5 E CA 0.497 56.921 56.400 0.040 0.000 0.880 5 E CB -0.180 29.534 29.700 0.022 0.000 0.828 5 E HN 0.575 nan 8.360 nan 0.000 0.540 6 M N 0.588 120.236 119.600 0.080 0.000 2.556 6 M HA -0.013 4.467 4.480 -0.000 0.000 0.259 6 M C 1.921 178.410 176.300 0.314 0.000 1.175 6 M CA 1.017 56.383 55.300 0.111 0.000 1.202 6 M CB 0.321 32.949 32.600 0.047 0.000 1.298 6 M HN -0.109 nan 8.290 nan 0.000 0.492 7 R N -0.085 120.574 120.500 0.264 0.000 2.115 7 R HA 0.072 4.412 4.340 -0.000 0.000 0.226 7 R C 1.312 177.674 176.300 0.104 0.000 1.100 7 R CA 1.842 58.075 56.100 0.221 0.000 0.980 7 R CB -2.016 28.347 30.300 0.106 0.000 0.875 7 R HN 0.342 nan 8.270 nan 0.000 0.445 8 N N 0.131 118.887 118.700 0.093 0.000 2.310 8 N HA -0.142 4.598 4.740 -0.000 0.000 0.193 8 N C -0.217 175.322 175.510 0.049 0.000 1.001 8 N CA 1.258 54.340 53.050 0.053 0.000 0.890 8 N CB -0.134 38.384 38.487 0.051 0.000 0.972 8 N HN 0.285 nan 8.380 nan 0.000 0.445 9 L N -0.179 121.102 121.223 0.096 0.000 2.376 9 L HA 0.275 4.615 4.340 -0.000 0.000 0.267 9 L C 0.544 177.404 176.870 -0.016 0.000 1.035 9 L CA -0.935 53.956 54.840 0.085 0.000 0.800 9 L CB 0.734 42.900 42.059 0.178 0.000 1.290 9 L HN -0.020 nan 8.230 nan 0.000 0.462 10 Q N 0.275 120.075 119.800 -0.000 0.000 2.340 10 Q HA 0.176 4.516 4.340 -0.000 0.000 0.249 10 Q C 0.860 176.811 176.000 -0.083 0.000 0.957 10 Q CA 0.206 55.976 55.803 -0.056 0.000 0.882 10 Q CB 1.167 29.897 28.738 -0.012 0.000 1.235 10 Q HN 0.805 nan 8.270 nan 0.000 0.439 11 A N 2.518 125.247 122.820 -0.153 0.000 1.927 11 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 11 A C 2.105 179.702 177.584 0.021 0.000 1.185 11 A CA 2.615 54.572 52.037 -0.133 0.000 0.639 11 A CB -0.992 17.944 19.000 -0.107 0.000 0.820 11 A HN 0.917 nan 8.150 nan 0.000 0.451 12 T N -2.365 112.201 114.554 0.020 0.000 2.737 12 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 12 T C 1.485 176.236 174.700 0.086 0.000 1.038 12 T CA 1.660 63.788 62.100 0.045 0.000 1.144 12 T CB -0.662 68.221 68.868 0.024 0.000 0.866 12 T HN 0.446 nan 8.240 nan 0.000 0.434 13 D N 0.498 120.957 120.400 0.098 0.000 2.133 13 D HA -0.045 4.595 4.640 -0.000 0.000 0.195 13 D C 1.651 178.080 176.300 0.215 0.000 0.997 13 D CA 1.006 55.086 54.000 0.132 0.000 0.840 13 D CB -0.335 40.545 40.800 0.133 0.000 0.947 13 D HN 0.213 nan 8.370 nan 0.000 0.452 14 F N 1.064 121.010 119.950 -0.008 0.000 2.043 14 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 14 F C 2.456 178.251 175.800 -0.009 0.000 1.118 14 F CA 1.241 59.236 58.000 -0.008 0.000 1.202 14 F CB -1.153 37.843 39.000 -0.007 0.000 0.965 14 F HN -0.045 nan 8.300 nan 0.000 0.482 15 A N -0.430 122.504 122.820 0.189 0.000 1.948 15 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 15 A C 2.315 179.925 177.584 0.043 0.000 1.177 15 A CA 2.159 54.248 52.037 0.086 0.000 0.636 15 A CB -0.894 18.148 19.000 0.071 0.000 0.815 15 A HN 0.452 nan 8.150 nan 0.000 0.449 16 K N -0.517 119.913 120.400 0.051 0.000 2.097 16 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 16 K C 0.996 177.597 176.600 0.002 0.000 1.050 16 K CA 1.460 57.762 56.287 0.024 0.000 0.938 16 K CB -0.099 32.421 32.500 0.033 0.000 0.718 16 K HN 0.335 nan 8.250 nan 0.000 0.442 17 E N 0.483 120.680 120.200 -0.005 0.000 2.502 17 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 17 E C 1.527 178.079 176.600 -0.081 0.000 1.062 17 E CA 0.334 56.702 56.400 -0.055 0.000 0.867 17 E CB 0.215 29.857 29.700 -0.097 0.000 0.888 17 E HN 0.479 nan 8.360 nan 0.000 0.510 18 I N 0.909 121.446 120.570 -0.054 0.000 3.578 18 I HA -0.110 4.060 4.170 -0.000 0.000 0.238 18 I C 1.721 177.815 176.117 -0.038 0.000 1.080 18 I CA 0.323 61.590 61.300 -0.055 0.000 1.538 18 I CB -0.092 37.885 38.000 -0.037 0.000 1.477 18 I HN -0.068 nan 8.210 nan 0.000 0.464 19 D N 2.110 122.497 120.400 -0.022 0.000 2.422 19 D HA -0.128 4.512 4.640 -0.000 0.000 0.245 19 D C 1.131 177.414 176.300 -0.029 0.000 1.102 19 D CA 0.994 54.981 54.000 -0.021 0.000 0.981 19 D CB 0.360 41.154 40.800 -0.011 0.000 0.877 19 D HN 0.374 nan 8.370 nan 0.000 0.522 20 A N 0.160 122.959 122.820 -0.035 0.000 1.970 20 A HA 0.165 4.485 4.320 -0.000 0.000 0.204 20 A C 2.201 179.757 177.584 -0.047 0.000 1.325 20 A CA -0.010 52.004 52.037 -0.038 0.000 0.767 20 A CB 0.167 19.145 19.000 -0.036 0.000 0.949 20 A HN 0.068 nan 8.150 nan 0.000 0.481 21 R N 0.904 121.374 120.500 -0.050 0.000 2.066 21 R HA 0.072 4.412 4.340 -0.000 0.000 0.232 21 R C 1.861 178.130 176.300 -0.051 0.000 1.131 21 R CA 1.601 57.669 56.100 -0.054 0.000 0.955 21 R CB -0.446 29.819 30.300 -0.059 0.000 0.851 21 R HN 0.475 nan 8.270 nan 0.000 0.432 22 K N 0.503 120.876 120.400 -0.046 0.000 2.209 22 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 22 K C 1.862 178.429 176.600 -0.055 0.000 1.048 22 K CA 1.128 57.389 56.287 -0.043 0.000 0.940 22 K CB -0.011 32.469 32.500 -0.032 0.000 0.729 22 K HN 0.128 nan 8.250 nan 0.000 0.451 23 K N 1.442 121.806 120.400 -0.061 0.000 2.155 23 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 23 K C 1.793 178.333 176.600 -0.099 0.000 1.052 23 K CA 1.208 57.446 56.287 -0.082 0.000 0.948 23 K CB 0.181 32.639 32.500 -0.070 0.000 0.728 23 K HN 0.093 nan 8.250 nan 0.000 0.448 24 E N 0.345 120.499 120.200 -0.077 0.000 2.076 24 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 24 E C 1.786 178.344 176.600 -0.069 0.000 0.979 24 E CA 0.278 56.633 56.400 -0.074 0.000 0.807 24 E CB 0.090 29.755 29.700 -0.058 0.000 0.761 24 E HN 0.187 nan 8.360 nan 0.000 0.454 25 L N 1.206 122.395 121.223 -0.057 0.000 2.447 25 L HA -0.115 4.225 4.340 -0.000 0.000 0.225 25 L C 1.826 178.673 176.870 -0.039 0.000 1.148 25 L CA 1.322 56.139 54.840 -0.039 0.000 0.808 25 L CB -0.370 41.671 42.059 -0.031 0.000 0.928 25 L HN 0.256 nan 8.230 nan 0.000 0.448 26 M N -1.917 117.629 119.600 -0.090 0.000 2.369 26 M HA -0.034 4.446 4.480 -0.000 0.000 0.254 26 M C 1.921 178.076 176.300 -0.243 0.000 1.136 26 M CA 0.840 56.050 55.300 -0.151 0.000 1.190 26 M CB -0.114 32.339 32.600 -0.246 0.000 1.289 26 M HN 0.034 nan 8.290 nan 0.000 0.468 27 E N 1.285 121.305 120.200 -0.301 0.000 2.108 27 E HA -0.251 4.099 4.350 -0.000 0.000 0.203 27 E C 2.129 178.699 176.600 -0.050 0.000 1.022 27 E CA 1.395 57.641 56.400 -0.257 0.000 0.823 27 E CB -0.912 28.696 29.700 -0.153 0.000 0.744 27 E HN 0.470 nan 8.360 nan 0.000 0.456 28 L N 0.377 121.584 121.223 -0.026 0.000 1.955 28 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 28 L C 2.678 179.600 176.870 0.086 0.000 1.072 28 L CA 1.775 56.633 54.840 0.029 0.000 0.755 28 L CB -1.098 40.967 42.059 0.011 0.000 0.888 28 L HN 0.195 nan 8.230 nan 0.000 0.432 29 R N -0.831 119.726 120.500 0.094 0.000 2.154 29 R HA -0.221 4.119 4.340 -0.000 0.000 0.248 29 R C 2.340 178.797 176.300 0.260 0.000 1.155 29 R CA 1.536 57.726 56.100 0.149 0.000 0.979 29 R CB -0.315 30.073 30.300 0.146 0.000 0.869 29 R HN 0.221 nan 8.270 nan 0.000 0.452 30 F N 0.419 120.370 119.950 0.002 0.000 2.009 30 F HA -0.234 4.293 4.527 -0.000 0.000 0.293 30 F C 2.707 178.508 175.800 0.003 0.000 1.156 30 F CA 1.193 59.194 58.000 0.002 0.000 1.168 30 F CB -0.411 38.590 39.000 0.001 0.000 0.981 30 F HN 0.088 nan 8.300 nan 0.000 0.475 31 Q N 0.381 120.324 119.800 0.239 0.000 2.165 31 Q HA -0.367 3.973 4.340 -0.000 0.000 0.215 31 Q C 2.225 178.272 176.000 0.078 0.000 1.010 31 Q CA 1.852 57.728 55.803 0.122 0.000 0.896 31 Q CB -0.693 28.100 28.738 0.090 0.000 0.956 31 Q HN 0.536 nan 8.270 nan 0.000 0.413 32 A N 1.099 123.968 122.820 0.082 0.000 1.848 32 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 32 A C 2.324 179.926 177.584 0.029 0.000 1.220 32 A CA 2.310 54.378 52.037 0.052 0.000 0.645 32 A CB -1.351 17.683 19.000 0.056 0.000 0.842 32 A HN 0.504 nan 8.150 nan 0.000 0.451 33 A N -0.924 121.907 122.820 0.018 0.000 2.076 33 A HA 0.181 4.501 4.320 -0.000 0.000 0.220 33 A C 2.295 179.862 177.584 -0.030 0.000 1.160 33 A CA 2.069 54.094 52.037 -0.020 0.000 0.653 33 A CB -0.842 18.123 19.000 -0.059 0.000 0.801 33 A HN 1.282 nan 8.150 nan 0.000 0.455 34 A N -1.178 121.635 122.820 -0.011 0.000 2.167 34 A HA 0.421 4.741 4.320 -0.000 0.000 0.214 34 A C 1.513 179.100 177.584 0.005 0.000 1.151 34 A CA 1.056 53.088 52.037 -0.008 0.000 0.735 34 A CB -1.008 18.009 19.000 0.028 0.000 0.802 34 A HN 2.040 nan 8.150 nan 0.000 0.467 35 G N -1.021 107.786 108.800 0.011 0.000 2.815 35 G HA2 0.068 4.028 3.960 -0.000 0.000 0.234 35 G HA3 0.068 4.028 3.960 -0.000 0.000 0.234 35 G C -0.140 174.771 174.900 0.018 0.000 0.971 35 G CA 0.661 45.767 45.100 0.011 0.000 1.124 35 G HN 1.187 nan 8.290 nan 0.000 0.435 36 Q N 0.657 120.470 119.800 0.023 0.000 1.267 36 Q HA -0.033 4.307 4.340 -0.000 0.000 0.125 36 Q C 0.612 176.629 176.000 0.028 0.000 0.717 36 Q CA 0.245 56.063 55.803 0.024 0.000 0.605 36 Q CB -0.986 27.769 28.738 0.029 0.000 1.080 36 Q HN 1.389 nan 8.270 nan 0.000 0.319 37 L N 1.779 123.021 121.223 0.031 0.000 2.791 37 L HA 0.259 4.599 4.340 -0.000 0.000 0.276 37 L C 0.645 177.533 176.870 0.029 0.000 1.136 37 L CA 1.008 55.869 54.840 0.036 0.000 1.008 37 L CB 0.249 42.329 42.059 0.036 0.000 1.348 37 L HN 0.449 nan 8.230 nan 0.000 0.476 38 A N 4.146 126.986 122.820 0.033 0.000 2.167 38 A HA 0.114 4.434 4.320 -0.000 0.000 0.208 38 A C 1.178 178.784 177.584 0.036 0.000 1.198 38 A CA 0.033 52.084 52.037 0.024 0.000 0.863 38 A CB 0.220 19.233 19.000 0.021 0.000 0.904 38 A HN 0.803 nan 8.150 nan 0.000 0.484 39 Q N 0.202 120.050 119.800 0.080 0.000 2.735 39 Q HA 0.138 4.478 4.340 -0.000 0.000 0.380 39 Q C -1.861 174.281 176.000 0.237 0.000 1.060 39 Q CA -1.817 54.096 55.803 0.184 0.000 1.025 39 Q CB 0.160 28.997 28.738 0.165 0.000 1.350 39 Q HN 0.337 nan 8.270 nan 0.000 0.424 40 P HA -0.319 nan 4.420 nan 0.000 0.218 40 P C 0.991 178.403 177.300 0.187 0.000 1.165 40 P CA 1.898 65.064 63.100 0.110 0.000 0.922 40 P CB -0.037 31.686 31.700 0.039 0.000 0.794 41 H N -1.483 117.587 119.070 -0.000 0.000 2.267 41 H HA -0.170 4.386 4.556 0.000 0.000 0.297 41 H C 2.212 177.538 175.328 -0.004 0.000 1.080 41 H CA 1.174 57.221 56.048 -0.002 0.000 1.278 41 H CB -0.727 29.033 29.762 -0.003 0.000 1.365 41 H HN -0.176 nan 8.280 nan 0.000 0.489 42 R N 1.725 122.088 120.500 -0.229 0.000 2.190 42 R HA -0.207 4.133 4.340 -0.000 0.000 0.255 42 R C 2.204 178.442 176.300 -0.103 0.000 1.143 42 R CA 2.024 57.946 56.100 -0.297 0.000 0.965 42 R CB -1.208 29.017 30.300 -0.126 0.000 0.889 42 R HN 0.401 nan 8.270 nan 0.000 0.448 43 V N 0.693 120.602 119.914 -0.009 0.000 2.221 43 V HA -0.365 3.755 4.120 -0.000 0.000 0.244 43 V C 2.412 178.497 176.094 -0.016 0.000 1.043 43 V CA 2.600 64.899 62.300 -0.002 0.000 0.996 43 V CB -0.653 31.187 31.823 0.027 0.000 0.636 43 V HN 0.441 nan 8.190 nan 0.000 0.454 44 R N -0.243 120.259 120.500 0.003 0.000 2.159 44 R HA -0.317 4.023 4.340 -0.000 0.000 0.252 44 R C 2.430 178.714 176.300 -0.027 0.000 1.144 44 R CA 2.404 58.503 56.100 -0.002 0.000 0.961 44 R CB -0.684 29.628 30.300 0.020 0.000 0.877 44 R HN 0.709 nan 8.270 nan 0.000 0.444 45 Q N 1.236 121.004 119.800 -0.054 0.000 1.921 45 Q HA -0.222 4.118 4.340 -0.000 0.000 0.208 45 Q C 2.237 178.196 176.000 -0.068 0.000 0.994 45 Q CA 1.956 57.714 55.803 -0.075 0.000 0.857 45 Q CB -0.267 28.391 28.738 -0.133 0.000 0.925 45 Q HN 0.380 nan 8.270 nan 0.000 0.421 46 L N 0.348 121.525 121.223 -0.077 0.000 2.095 46 L HA -0.364 3.976 4.340 -0.000 0.000 0.229 46 L C 2.909 179.747 176.870 -0.054 0.000 1.097 46 L CA 2.261 57.062 54.840 -0.065 0.000 0.813 46 L CB -0.792 41.233 42.059 -0.056 0.000 0.907 46 L HN 0.324 nan 8.230 nan 0.000 0.445 47 R N -0.505 119.970 120.500 -0.041 0.000 2.075 47 R HA -0.187 4.153 4.340 -0.000 0.000 0.230 47 R C 2.312 178.590 176.300 -0.037 0.000 1.140 47 R CA 1.725 57.805 56.100 -0.033 0.000 0.928 47 R CB -0.655 29.633 30.300 -0.020 0.000 0.834 47 R HN 0.360 nan 8.270 nan 0.000 0.429 48 R N 1.547 122.026 120.500 -0.035 0.000 2.136 48 R HA -0.234 4.106 4.340 -0.000 0.000 0.242 48 R C 2.039 178.309 176.300 -0.049 0.000 1.131 48 R CA 2.229 58.308 56.100 -0.035 0.000 0.937 48 R CB -0.285 29.996 30.300 -0.032 0.000 0.863 48 R HN 0.331 nan 8.270 nan 0.000 0.435 49 E N -0.478 119.686 120.200 -0.059 0.000 2.169 49 E HA -0.232 4.118 4.350 -0.000 0.000 0.202 49 E C 1.934 178.479 176.600 -0.092 0.000 1.016 49 E CA 1.927 58.280 56.400 -0.078 0.000 0.817 49 E CB -0.044 29.608 29.700 -0.081 0.000 0.736 49 E HN 0.297 nan 8.360 nan 0.000 0.462 50 V N 1.085 120.954 119.914 -0.076 0.000 2.343 50 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 50 V C 2.336 178.387 176.094 -0.073 0.000 1.051 50 V CA 1.715 63.969 62.300 -0.077 0.000 1.036 50 V CB -0.935 30.856 31.823 -0.054 0.000 0.654 50 V HN 0.325 nan 8.190 nan 0.000 0.451 51 A N -0.032 122.756 122.820 -0.053 0.000 1.842 51 A HA -0.358 3.962 4.320 -0.000 0.000 0.217 51 A C 2.184 179.737 177.584 -0.052 0.000 1.206 51 A CA 2.523 54.536 52.037 -0.040 0.000 0.630 51 A CB -0.805 18.178 19.000 -0.028 0.000 0.839 51 A HN 0.630 nan 8.150 nan 0.000 0.447 52 Q N -0.544 119.219 119.800 -0.062 0.000 2.012 52 Q HA -0.260 4.080 4.340 -0.000 0.000 0.211 52 Q C 2.121 178.044 176.000 -0.128 0.000 1.009 52 Q CA 1.873 57.633 55.803 -0.072 0.000 0.866 52 Q CB -0.610 28.079 28.738 -0.080 0.000 0.945 52 Q HN 0.640 nan 8.270 nan 0.000 0.414 53 L N 0.647 121.741 121.223 -0.216 0.000 2.119 53 L HA -0.356 3.984 4.340 -0.000 0.000 0.226 53 L C 2.145 178.855 176.870 -0.268 0.000 1.093 53 L CA 1.514 56.117 54.840 -0.395 0.000 0.806 53 L CB -0.568 41.316 42.059 -0.292 0.000 0.902 53 L HN 0.379 nan 8.230 nan 0.000 0.444 54 N N -1.568 117.076 118.700 -0.093 0.000 2.278 54 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 54 N C 1.765 177.305 175.510 0.050 0.000 1.023 54 N CA 1.658 54.715 53.050 0.012 0.000 0.862 54 N CB -0.435 38.056 38.487 0.006 0.000 1.003 54 N HN 0.278 nan 8.380 nan 0.000 0.431 55 T N 1.995 116.560 114.554 0.019 0.000 2.649 55 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 55 T C 2.157 176.899 174.700 0.070 0.000 1.036 55 T CA 1.289 63.408 62.100 0.032 0.000 1.157 55 T CB -0.495 68.380 68.868 0.012 0.000 0.861 55 T HN -0.051 nan 8.240 nan 0.000 0.445 56 V N 1.584 121.555 119.914 0.096 0.000 2.222 56 V HA -0.232 3.888 4.120 -0.000 0.000 0.240 56 V C 2.465 178.727 176.094 0.280 0.000 1.040 56 V CA 2.159 64.575 62.300 0.193 0.000 0.988 56 V CB -0.715 31.258 31.823 0.251 0.000 0.633 56 V HN 0.465 nan 8.190 nan 0.000 0.452 57 K N 0.413 121.151 120.400 0.562 0.000 2.169 57 K HA -0.315 4.005 4.320 -0.000 0.000 0.213 57 K C 1.645 178.316 176.600 0.118 0.000 1.050 57 K CA 2.325 58.825 56.287 0.355 0.000 0.935 57 K CB -0.426 32.373 32.500 0.498 0.000 0.722 57 K HN 0.505 nan 8.250 nan 0.000 0.468 58 A N 0.121 123.008 122.820 0.112 0.000 2.276 58 A HA 0.014 4.334 4.320 -0.000 0.000 0.212 58 A C 1.204 178.813 177.584 0.042 0.000 1.230 58 A CA 0.431 52.503 52.037 0.057 0.000 0.844 58 A CB -0.102 18.928 19.000 0.050 0.000 0.860 58 A HN 0.484 nan 8.150 nan 0.000 0.486 59 E N -0.445 119.786 120.200 0.052 0.000 2.251 59 E HA 0.073 4.423 4.350 -0.000 0.000 0.194 59 E C 1.487 178.096 176.600 0.015 0.000 0.964 59 E CA 0.210 56.631 56.400 0.036 0.000 0.868 59 E CB -0.035 29.695 29.700 0.050 0.000 0.828 59 E HN 0.613 nan 8.360 nan 0.000 0.481 60 L N 0.806 122.030 121.223 0.002 0.000 2.109 60 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 60 L C 2.607 179.464 176.870 -0.023 0.000 1.086 60 L CA 0.699 55.522 54.840 -0.028 0.000 0.760 60 L CB -0.604 41.409 42.059 -0.076 0.000 0.910 60 L HN 0.100 nan 8.230 nan 0.000 0.437 61 A N 0.254 123.066 122.820 -0.013 0.000 2.104 61 A HA -0.241 4.079 4.320 -0.000 0.000 0.223 61 A C 2.404 179.984 177.584 -0.006 0.000 1.164 61 A CA 1.784 53.816 52.037 -0.008 0.000 0.659 61 A CB -0.447 18.556 19.000 0.005 0.000 0.808 61 A HN 0.422 nan 8.150 nan 0.000 0.465 62 R N -1.575 118.923 120.500 -0.003 0.000 2.221 62 R HA 0.090 4.430 4.340 -0.000 0.000 0.195 62 R C -0.207 176.090 176.300 -0.006 0.000 0.956 62 R CA -0.027 56.072 56.100 -0.002 0.000 1.064 62 R CB 0.140 30.441 30.300 0.002 0.000 1.049 62 R HN 0.139 nan 8.270 nan 0.000 0.534 63 K N 0.933 121.328 120.400 -0.009 0.000 2.297 63 K HA 0.210 4.530 4.320 -0.000 0.000 0.286 63 K C 0.396 176.986 176.600 -0.017 0.000 1.053 63 K CA 0.098 56.379 56.287 -0.011 0.000 0.940 63 K CB 1.075 33.568 32.500 -0.012 0.000 1.019 63 K HN 0.413 nan 8.250 nan 0.000 0.475 64 G N 2.177 110.968 108.800 -0.014 0.000 2.356 64 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.233 64 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.233 64 G C 0.296 175.187 174.900 -0.014 0.000 1.105 64 G CA 0.512 45.603 45.100 -0.016 0.000 0.861 64 G HN 0.755 nan 8.290 nan 0.000 0.493 65 E N -1.881 118.312 120.200 -0.011 0.000 1.091 65 E HA -0.114 4.236 4.350 -0.000 0.000 0.205 65 E C 0.463 177.060 176.600 -0.007 0.000 1.024 65 E CA 0.874 57.269 56.400 -0.009 0.000 0.865 65 E CB -0.914 28.780 29.700 -0.010 0.000 4.916 65 E HN 1.183 nan 8.360 nan 0.000 0.577 66 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 66 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 66 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 66 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 66 Q HN 0.000 nan 8.270 nan 0.000 0.481