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 1gmj_1_B DATA FIRST_RESID 20 DATA SEQUENCE GAFGKREQAE EERYFRARAK EQLAALKKHK ENEISHHAKE IERLQKEIER DATA SEQUENCE HKQSIKKLKQ 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 20 G C 0.000 174.943 174.900 0.072 0.000 0.946 20 G CA 0.000 45.144 45.100 0.073 0.000 0.502 21 A N -0.782 122.090 122.820 0.085 0.000 1.933 21 A HA 0.130 4.450 4.320 -0.001 0.000 0.218 21 A C 2.006 179.648 177.584 0.097 0.000 1.175 21 A CA 2.366 54.448 52.037 0.076 0.000 0.628 21 A CB -0.517 18.529 19.000 0.077 0.000 0.814 21 A HN 1.204 nan 8.150 nan 0.000 0.444 22 F N 0.867 120.819 119.950 0.003 0.000 2.802 22 F HA 0.208 4.735 4.527 -0.000 0.000 0.300 22 F C 1.838 177.640 175.800 0.004 0.000 1.168 22 F CA 0.621 58.623 58.000 0.002 0.000 1.433 22 F CB -0.218 38.782 39.000 0.000 0.000 1.115 22 F HN 0.146 nan 8.300 nan 0.000 0.582 23 G N -0.218 108.527 108.800 -0.091 0.000 2.545 23 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.212 23 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.212 23 G C 1.627 176.439 174.900 -0.148 0.000 1.144 23 G CA -0.034 44.979 45.100 -0.144 0.000 0.813 23 G HN 0.273 nan 8.290 nan 0.000 0.531 24 K N -0.125 120.218 120.400 -0.095 0.000 2.361 24 K HA 0.160 4.480 4.320 -0.001 0.000 0.196 24 K C 2.353 178.900 176.600 -0.089 0.000 1.039 24 K CA -0.153 56.093 56.287 -0.070 0.000 1.001 24 K CB 0.162 32.644 32.500 -0.030 0.000 0.795 24 K HN 0.134 nan 8.250 nan 0.000 0.495 25 R N 1.399 121.820 120.500 -0.132 0.000 2.073 25 R HA -0.095 4.244 4.340 -0.001 0.000 0.229 25 R C 1.716 177.912 176.300 -0.175 0.000 1.120 25 R CA 1.192 57.218 56.100 -0.124 0.000 0.967 25 R CB 0.177 30.411 30.300 -0.110 0.000 0.862 25 R HN 0.092 nan 8.270 nan 0.000 0.436 26 E N 0.679 120.690 120.200 -0.314 0.000 2.033 26 E HA -0.297 4.052 4.350 -0.001 0.000 0.199 26 E C 1.896 178.417 176.600 -0.133 0.000 1.011 26 E CA 1.342 57.568 56.400 -0.290 0.000 0.815 26 E CB -0.276 29.193 29.700 -0.385 0.000 0.755 26 E HN 0.448 nan 8.360 nan 0.000 0.451 27 Q N 0.398 120.136 119.800 -0.103 0.000 2.077 27 Q HA -0.209 4.131 4.340 -0.001 0.000 0.206 27 Q C 2.082 178.081 176.000 -0.002 0.000 0.989 27 Q CA 1.879 57.663 55.803 -0.031 0.000 0.853 27 Q CB -0.143 28.579 28.738 -0.028 0.000 0.907 27 Q HN 0.211 nan 8.270 nan 0.000 0.418 28 A N 0.870 123.677 122.820 -0.021 0.000 1.877 28 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 28 A C 1.826 179.415 177.584 0.009 0.000 1.186 28 A CA 1.753 53.788 52.037 -0.002 0.000 0.620 28 A CB -0.516 18.476 19.000 -0.014 0.000 0.822 28 A HN 0.562 nan 8.150 nan 0.000 0.443 29 E N -0.568 119.623 120.200 -0.015 0.000 2.107 29 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 29 E C 1.935 178.543 176.600 0.014 0.000 0.982 29 E CA 0.847 57.241 56.400 -0.009 0.000 0.809 29 E CB -0.103 29.571 29.700 -0.044 0.000 0.756 29 E HN 0.540 nan 8.360 nan 0.000 0.459 30 E N 0.966 121.178 120.200 0.020 0.000 2.106 30 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 30 E C 1.943 178.681 176.600 0.231 0.000 0.984 30 E CA 0.730 57.178 56.400 0.080 0.000 0.806 30 E CB 0.006 29.798 29.700 0.153 0.000 0.750 30 E HN 0.346 nan 8.360 nan 0.000 0.458 31 E N 0.912 121.222 120.200 0.183 0.000 2.031 31 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 31 E C 2.136 178.827 176.600 0.151 0.000 0.994 31 E CA 0.775 57.292 56.400 0.195 0.000 0.800 31 E CB 0.106 29.869 29.700 0.105 0.000 0.752 31 E HN 0.104 nan 8.360 nan 0.000 0.447 32 R N -0.502 120.051 120.500 0.089 0.000 2.091 32 R HA -0.203 4.137 4.340 -0.001 0.000 0.238 32 R C 2.444 178.767 176.300 0.038 0.000 1.136 32 R CA 1.668 57.799 56.100 0.053 0.000 0.959 32 R CB -0.651 29.670 30.300 0.035 0.000 0.856 32 R HN 0.342 nan 8.270 nan 0.000 0.437 33 Y N 0.896 121.131 120.300 -0.108 0.000 2.070 33 Y HA -0.271 4.280 4.550 0.000 0.000 0.280 33 Y C 1.903 177.673 175.900 -0.216 0.000 1.148 33 Y CA 1.682 59.645 58.100 -0.228 0.000 1.125 33 Y CB -0.630 37.575 38.460 -0.426 0.000 0.975 33 Y HN -0.087 nan 8.280 nan 0.000 0.492 34 F N 0.032 119.967 119.950 -0.025 0.000 2.216 34 F HA -0.157 4.369 4.527 -0.001 0.000 0.300 34 F C 2.545 178.261 175.800 -0.140 0.000 1.085 34 F CA 1.414 59.337 58.000 -0.128 0.000 1.326 34 F CB -0.344 38.676 39.000 0.034 0.000 1.027 34 F HN -0.057 nan 8.300 nan 0.000 0.497 35 R N 0.220 120.765 120.500 0.075 0.000 2.066 35 R HA -0.122 4.218 4.340 -0.001 0.000 0.232 35 R C 2.519 178.791 176.300 -0.048 0.000 1.131 35 R CA 1.200 57.314 56.100 0.023 0.000 0.955 35 R CB -0.876 29.441 30.300 0.028 0.000 0.851 35 R HN 0.280 nan 8.270 nan 0.000 0.432 36 A N 1.329 124.088 122.820 -0.102 0.000 1.940 36 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 36 A C 2.080 179.559 177.584 -0.175 0.000 1.176 36 A CA 1.265 53.224 52.037 -0.130 0.000 0.631 36 A CB -0.343 18.569 19.000 -0.148 0.000 0.814 36 A HN 0.120 nan 8.150 nan 0.000 0.446 37 R N -0.537 119.794 120.500 -0.282 0.000 2.115 37 R HA -0.007 4.333 4.340 -0.001 0.000 0.230 37 R C 2.387 178.630 176.300 -0.095 0.000 1.111 37 R CA 1.309 57.270 56.100 -0.232 0.000 0.976 37 R CB -1.084 29.038 30.300 -0.297 0.000 0.870 37 R HN 0.548 nan 8.270 nan 0.000 0.445 38 A N 1.259 124.047 122.820 -0.054 0.000 1.898 38 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 38 A C 2.055 179.624 177.584 -0.025 0.000 1.181 38 A CA 1.287 53.312 52.037 -0.019 0.000 0.620 38 A CB -0.220 18.781 19.000 0.002 0.000 0.819 38 A HN 0.205 nan 8.150 nan 0.000 0.442 39 K N -0.495 119.886 120.400 -0.032 0.000 2.155 39 K HA -0.137 4.183 4.320 -0.001 0.000 0.203 39 K C 2.086 178.669 176.600 -0.028 0.000 1.052 39 K CA 1.258 57.530 56.287 -0.026 0.000 0.948 39 K CB -0.086 32.399 32.500 -0.025 0.000 0.728 39 K HN 0.742 nan 8.250 nan 0.000 0.448 40 E N 1.559 121.733 120.200 -0.043 0.000 2.077 40 E HA -0.262 4.088 4.350 -0.001 0.000 0.193 40 E C 1.843 178.429 176.600 -0.025 0.000 0.989 40 E CA 1.360 57.738 56.400 -0.037 0.000 0.800 40 E CB 0.110 29.778 29.700 -0.053 0.000 0.746 40 E HN 0.312 nan 8.360 nan 0.000 0.452 41 Q N 0.337 120.122 119.800 -0.026 0.000 2.046 41 Q HA -0.120 4.219 4.340 -0.001 0.000 0.200 41 Q C 2.512 178.507 176.000 -0.009 0.000 0.975 41 Q CA 1.480 57.273 55.803 -0.017 0.000 0.836 41 Q CB -0.090 28.639 28.738 -0.015 0.000 0.896 41 Q HN 0.372 nan 8.270 nan 0.000 0.428 42 L N 0.188 121.406 121.223 -0.008 0.000 2.046 42 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 42 L C 2.496 179.368 176.870 0.003 0.000 1.077 42 L CA 0.992 55.831 54.840 -0.001 0.000 0.747 42 L CB -0.635 41.423 42.059 -0.002 0.000 0.896 42 L HN 0.243 nan 8.230 nan 0.000 0.432 43 A N -0.052 122.768 122.820 -0.001 0.000 1.930 43 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 43 A C 2.522 180.113 177.584 0.011 0.000 1.175 43 A CA 1.557 53.596 52.037 0.004 0.000 0.627 43 A CB -0.545 18.454 19.000 -0.002 0.000 0.815 43 A HN 0.400 nan 8.150 nan 0.000 0.443 44 A N -0.204 122.620 122.820 0.006 0.000 1.930 44 A HA 0.015 4.335 4.320 -0.001 0.000 0.217 44 A C 2.135 179.737 177.584 0.029 0.000 1.175 44 A CA 1.330 53.374 52.037 0.012 0.000 0.627 44 A CB -0.510 18.488 19.000 -0.003 0.000 0.815 44 A HN 0.460 nan 8.150 nan 0.000 0.443 45 L N -0.716 120.520 121.223 0.022 0.000 2.046 45 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 45 L C 2.589 179.503 176.870 0.073 0.000 1.077 45 L CA 1.615 56.480 54.840 0.042 0.000 0.747 45 L CB -0.557 41.516 42.059 0.024 0.000 0.896 45 L HN 0.389 nan 8.230 nan 0.000 0.432 46 K N 0.263 120.690 120.400 0.046 0.000 2.057 46 K HA -0.233 4.086 4.320 -0.001 0.000 0.207 46 K C 2.153 178.779 176.600 0.044 0.000 1.049 46 K CA 1.262 57.573 56.287 0.039 0.000 0.931 46 K CB -0.093 32.420 32.500 0.023 0.000 0.714 46 K HN 0.192 nan 8.250 nan 0.000 0.440 47 K N 0.383 120.812 120.400 0.048 0.000 2.032 47 K HA -0.261 4.058 4.320 -0.001 0.000 0.209 47 K C 2.137 178.777 176.600 0.067 0.000 1.048 47 K CA 1.826 58.141 56.287 0.045 0.000 0.927 47 K CB -0.187 32.339 32.500 0.043 0.000 0.712 47 K HN 0.175 nan 8.250 nan 0.000 0.441 48 H N 0.752 119.816 119.070 -0.011 0.000 2.353 48 H HA -0.039 4.516 4.556 -0.000 0.000 0.300 48 H C 1.682 177.000 175.328 -0.017 0.000 1.090 48 H CA 1.845 57.883 56.048 -0.017 0.000 1.327 48 H CB 0.260 30.012 29.762 -0.016 0.000 1.383 48 H HN 0.062 nan 8.280 nan 0.000 0.508 49 K N 0.453 120.855 120.400 0.003 0.000 2.097 49 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 49 K C 2.005 178.560 176.600 -0.075 0.000 1.049 49 K CA 1.035 57.287 56.287 -0.058 0.000 0.933 49 K CB -0.022 32.487 32.500 0.015 0.000 0.717 49 K HN 0.471 nan 8.250 nan 0.000 0.442 50 E N 0.931 121.106 120.200 -0.041 0.000 2.106 50 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 50 E C 1.839 178.403 176.600 -0.060 0.000 0.984 50 E CA 0.780 57.160 56.400 -0.034 0.000 0.806 50 E CB -0.326 29.367 29.700 -0.012 0.000 0.750 50 E HN 0.250 nan 8.360 nan 0.000 0.458 51 N N 1.214 119.857 118.700 -0.094 0.000 2.084 51 N HA -0.153 4.586 4.740 -0.001 0.000 0.190 51 N C 1.582 177.001 175.510 -0.152 0.000 1.030 51 N CA 1.350 54.336 53.050 -0.108 0.000 0.849 51 N CB 0.041 38.455 38.487 -0.121 0.000 1.012 51 N HN 0.201 nan 8.380 nan 0.000 0.423 52 E N -0.084 119.966 120.200 -0.251 0.000 2.051 52 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 52 E C 2.074 178.538 176.600 -0.226 0.000 0.991 52 E CA 0.968 57.191 56.400 -0.294 0.000 0.799 52 E CB -0.135 29.371 29.700 -0.324 0.000 0.748 52 E HN 0.429 nan 8.360 nan 0.000 0.449 53 I N 0.826 121.339 120.570 -0.095 0.000 2.208 53 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 53 I C 2.696 178.811 176.117 -0.003 0.000 1.097 53 I CA 0.865 62.165 61.300 0.000 0.000 1.363 53 I CB -0.304 37.704 38.000 0.013 0.000 1.051 53 I HN 0.090 nan 8.210 nan 0.000 0.413 54 S N -0.096 115.589 115.700 -0.024 0.000 2.365 54 S HA -0.329 4.141 4.470 -0.001 0.000 0.225 54 S C 2.113 176.717 174.600 0.006 0.000 1.039 54 S CA 2.095 60.291 58.200 -0.007 0.000 1.033 54 S CB -0.377 62.817 63.200 -0.010 0.000 0.887 54 S HN 0.580 nan 8.310 nan 0.000 0.447 55 H N 0.022 119.018 119.070 -0.123 0.000 2.293 55 H HA -0.066 4.489 4.556 -0.001 0.000 0.300 55 H C 1.927 177.231 175.328 -0.039 0.000 1.082 55 H CA 2.506 58.483 56.048 -0.118 0.000 1.308 55 H CB -0.844 28.791 29.762 -0.213 0.000 1.375 55 H HN 0.674 nan 8.280 nan 0.000 0.495 56 H N -0.829 118.207 119.070 -0.057 0.000 2.390 56 H HA -0.156 4.400 4.556 -0.001 0.000 0.298 56 H C 2.285 177.542 175.328 -0.117 0.000 1.106 56 H CA 0.689 56.671 56.048 -0.110 0.000 1.297 56 H CB -0.032 29.721 29.762 -0.015 0.000 1.375 56 H HN 0.553 nan 8.280 nan 0.000 0.509 57 A N 1.165 124.011 122.820 0.043 0.000 1.902 57 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 57 A C 2.187 179.751 177.584 -0.033 0.000 1.181 57 A CA 1.654 53.694 52.037 0.006 0.000 0.623 57 A CB -0.446 18.559 19.000 0.008 0.000 0.818 57 A HN 0.352 nan 8.150 nan 0.000 0.443 58 K N -0.471 119.891 120.400 -0.064 0.000 2.009 58 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 58 K C 1.907 178.448 176.600 -0.097 0.000 1.049 58 K CA 1.679 57.920 56.287 -0.076 0.000 0.929 58 K CB -0.176 32.274 32.500 -0.084 0.000 0.714 58 K HN 0.394 nan 8.250 nan 0.000 0.440 59 E N 0.856 120.956 120.200 -0.167 0.000 2.058 59 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 59 E C 2.126 178.688 176.600 -0.063 0.000 0.997 59 E CA 1.293 57.614 56.400 -0.132 0.000 0.801 59 E CB -0.283 29.318 29.700 -0.165 0.000 0.746 59 E HN 0.452 nan 8.360 nan 0.000 0.450 60 I N 1.101 121.642 120.570 -0.049 0.000 2.163 60 I HA -0.290 3.880 4.170 -0.001 0.000 0.243 60 I C 2.694 178.798 176.117 -0.023 0.000 1.085 60 I CA 1.410 62.692 61.300 -0.029 0.000 1.347 60 I CB -0.315 37.673 38.000 -0.020 0.000 1.044 60 I HN 0.168 nan 8.210 nan 0.000 0.408 61 E N 1.199 121.384 120.200 -0.024 0.000 2.110 61 E HA -0.282 4.067 4.350 -0.001 0.000 0.193 61 E C 2.398 178.988 176.600 -0.017 0.000 0.988 61 E CA 1.100 57.489 56.400 -0.018 0.000 0.804 61 E CB -0.029 29.660 29.700 -0.018 0.000 0.745 61 E HN 0.329 nan 8.360 nan 0.000 0.458 62 R N 0.469 120.956 120.500 -0.023 0.000 2.070 62 R HA -0.128 4.212 4.340 -0.001 0.000 0.233 62 R C 2.546 178.841 176.300 -0.009 0.000 1.137 62 R CA 1.305 57.395 56.100 -0.018 0.000 0.945 62 R CB -0.326 29.960 30.300 -0.024 0.000 0.845 62 R HN 0.245 nan 8.270 nan 0.000 0.430 63 L N 0.682 121.900 121.223 -0.008 0.000 2.131 63 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 63 L C 2.595 179.472 176.870 0.011 0.000 1.092 63 L CA 1.415 56.258 54.840 0.005 0.000 0.759 63 L CB -0.376 41.683 42.059 -0.001 0.000 0.903 63 L HN 0.338 nan 8.230 nan 0.000 0.435 64 Q N -0.178 119.623 119.800 0.002 0.000 2.230 64 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 64 Q C 2.125 178.128 176.000 0.006 0.000 0.963 64 Q CA 1.017 56.824 55.803 0.006 0.000 0.866 64 Q CB 0.037 28.774 28.738 -0.000 0.000 0.931 64 Q HN 0.457 nan 8.270 nan 0.000 0.452 65 K N 0.731 121.130 120.400 -0.002 0.000 2.097 65 K HA -0.121 4.199 4.320 -0.001 0.000 0.205 65 K C 1.868 178.458 176.600 -0.016 0.000 1.050 65 K CA 0.893 57.173 56.287 -0.010 0.000 0.938 65 K CB 0.121 32.612 32.500 -0.015 0.000 0.718 65 K HN 0.221 nan 8.250 nan 0.000 0.442 66 E N 0.819 121.017 120.200 -0.004 0.000 2.051 66 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 66 E C 2.056 178.680 176.600 0.039 0.000 0.991 66 E CA 0.972 57.367 56.400 -0.009 0.000 0.799 66 E CB -0.081 29.646 29.700 0.046 0.000 0.748 66 E HN 0.273 nan 8.360 nan 0.000 0.449 67 I N 1.089 121.710 120.570 0.086 0.000 2.208 67 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 67 I C 2.561 178.721 176.117 0.073 0.000 1.097 67 I CA 1.084 62.453 61.300 0.114 0.000 1.363 67 I CB -0.175 37.862 38.000 0.062 0.000 1.051 67 I HN 0.079 nan 8.210 nan 0.000 0.413 68 E N 1.097 121.311 120.200 0.024 0.000 2.058 68 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 68 E C 2.269 178.861 176.600 -0.014 0.000 0.997 68 E CA 1.404 57.807 56.400 0.006 0.000 0.801 68 E CB -0.038 29.659 29.700 -0.006 0.000 0.746 68 E HN 0.153 nan 8.360 nan 0.000 0.450 69 R N -0.109 120.353 120.500 -0.063 0.000 2.083 69 R HA -0.126 4.214 4.340 -0.001 0.000 0.237 69 R C 2.379 178.604 176.300 -0.125 0.000 1.137 69 R CA 1.629 57.652 56.100 -0.127 0.000 0.951 69 R CB -1.222 28.943 30.300 -0.224 0.000 0.851 69 R HN 0.475 nan 8.270 nan 0.000 0.434 70 H N 0.753 119.821 119.070 -0.004 0.000 2.352 70 H HA -0.034 4.522 4.556 -0.001 0.000 0.299 70 H C 2.019 177.345 175.328 -0.003 0.000 1.097 70 H CA 1.205 57.251 56.048 -0.003 0.000 1.311 70 H CB 0.085 29.845 29.762 -0.004 0.000 1.377 70 H HN 0.180 nan 8.280 nan 0.000 0.504 71 K N 0.666 121.130 120.400 0.107 0.000 2.147 71 K HA -0.169 4.151 4.320 -0.001 0.000 0.205 71 K C 2.381 179.001 176.600 0.034 0.000 1.049 71 K CA 1.464 57.786 56.287 0.059 0.000 0.936 71 K CB 0.039 32.562 32.500 0.039 0.000 0.722 71 K HN 0.522 nan 8.250 nan 0.000 0.446 72 Q N -0.256 119.555 119.800 0.018 0.000 2.137 72 Q HA -0.030 4.309 4.340 -0.001 0.000 0.198 72 Q C 1.884 177.890 176.000 0.010 0.000 0.960 72 Q CA 1.345 57.151 55.803 0.006 0.000 0.847 72 Q CB -0.068 28.665 28.738 -0.008 0.000 0.915 72 Q HN -0.048 nan 8.270 nan 0.000 0.448 73 S N 1.256 116.966 115.700 0.016 0.000 2.359 73 S HA -0.101 4.369 4.470 -0.001 0.000 0.224 73 S C 1.921 176.540 174.600 0.032 0.000 1.035 73 S CA 1.365 59.580 58.200 0.024 0.000 1.018 73 S CB -0.299 62.930 63.200 0.048 0.000 0.876 73 S HN 0.374 nan 8.310 nan 0.000 0.448 74 I N 1.358 121.954 120.570 0.042 0.000 2.127 74 I HA -0.262 3.908 4.170 -0.001 0.000 0.241 74 I C 2.598 178.726 176.117 0.020 0.000 1.075 74 I CA 1.387 62.706 61.300 0.032 0.000 1.334 74 I CB -0.465 37.554 38.000 0.032 0.000 1.040 74 I HN 0.303 nan 8.210 nan 0.000 0.405 75 K N 1.588 121.998 120.400 0.017 0.000 2.044 75 K HA -0.297 4.023 4.320 -0.001 0.000 0.210 75 K C 2.245 178.850 176.600 0.008 0.000 1.049 75 K CA 2.074 58.367 56.287 0.011 0.000 0.927 75 K CB -0.153 32.352 32.500 0.008 0.000 0.713 75 K HN 0.187 nan 8.250 nan 0.000 0.443 76 K N 0.828 121.233 120.400 0.008 0.000 1.991 76 K HA -0.176 4.143 4.320 -0.001 0.000 0.212 76 K C 2.250 178.854 176.600 0.007 0.000 1.049 76 K CA 1.714 58.004 56.287 0.006 0.000 0.932 76 K CB -0.250 32.253 32.500 0.005 0.000 0.717 76 K HN 0.180 nan 8.250 nan 0.000 0.441 77 L N 1.100 122.329 121.223 0.010 0.000 2.043 77 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 77 L C 2.552 179.427 176.870 0.008 0.000 1.075 77 L CA 1.476 56.322 54.840 0.010 0.000 0.752 77 L CB -0.446 41.621 42.059 0.013 0.000 0.891 77 L HN 0.235 nan 8.230 nan 0.000 0.432 78 K N -0.120 120.284 120.400 0.008 0.000 2.280 78 K HA -0.106 4.214 4.320 -0.001 0.000 0.202 78 K C 0.848 177.451 176.600 0.004 0.000 1.047 78 K CA 0.876 57.166 56.287 0.006 0.000 0.942 78 K CB -0.049 32.455 32.500 0.006 0.000 0.739 78 K HN 0.512 nan 8.250 nan 0.000 0.457 79 Q N 0.000 119.803 119.800 0.004 0.000 2.315 79 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 79 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 79 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 79 Q HN 0.000 nan 8.270 nan 0.000 0.481