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_C DATA FIRST_RESID 20 DATA SEQUENCE GAFGKREQAE EERYFRARAK EQLAALKKHK ENEISHHAKE IERLQKEIER DATA SEQUENCE HKQSIKKLK 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 3.957 3.960 -0.004 0.000 0.244 20 G C 0.000 174.943 174.900 0.071 0.000 0.946 20 G CA 0.000 45.138 45.100 0.064 0.000 0.502 21 A N 0.562 123.434 122.820 0.086 0.000 1.835 21 A HA 0.380 4.697 4.320 -0.004 0.000 0.213 21 A C 2.082 179.732 177.584 0.111 0.000 1.210 21 A CA 1.853 53.939 52.037 0.082 0.000 0.605 21 A CB -0.722 18.327 19.000 0.082 0.000 0.860 21 A HN 0.663 nan 8.150 nan 0.000 0.447 22 F N 1.249 121.200 119.950 0.002 0.000 2.171 22 F HA -0.051 4.473 4.527 -0.004 0.000 0.300 22 F C 2.281 178.082 175.800 0.002 0.000 1.090 22 F CA 1.596 59.596 58.000 0.000 0.000 1.293 22 F CB -0.430 38.569 39.000 -0.001 0.000 1.013 22 F HN 0.225 nan 8.300 nan 0.000 0.486 23 G N 0.056 109.015 108.800 0.265 0.000 2.421 23 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.216 23 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.216 23 G C 1.712 176.631 174.900 0.031 0.000 1.171 23 G CA 0.845 46.039 45.100 0.156 0.000 0.775 23 G HN 0.371 nan 8.290 nan 0.000 0.543 24 K N 0.407 120.821 120.400 0.024 0.000 2.032 24 K HA -0.141 4.176 4.320 -0.004 0.000 0.209 24 K C 2.524 179.098 176.600 -0.043 0.000 1.048 24 K CA 1.447 57.733 56.287 -0.001 0.000 0.927 24 K CB -0.219 32.285 32.500 0.006 0.000 0.712 24 K HN 0.268 nan 8.250 nan 0.000 0.441 25 R N 0.912 121.357 120.500 -0.092 0.000 2.073 25 R HA -0.175 4.163 4.340 -0.004 0.000 0.234 25 R C 2.313 178.509 176.300 -0.173 0.000 1.134 25 R CA 1.975 57.993 56.100 -0.137 0.000 0.952 25 R CB -0.229 29.958 30.300 -0.188 0.000 0.850 25 R HN 0.368 nan 8.270 nan 0.000 0.433 26 E N -0.154 119.888 120.200 -0.263 0.000 2.085 26 E HA -0.253 4.094 4.350 -0.004 0.000 0.194 26 E C 1.826 178.370 176.600 -0.093 0.000 0.994 26 E CA 1.307 57.565 56.400 -0.237 0.000 0.801 26 E CB 0.096 29.639 29.700 -0.261 0.000 0.743 26 E HN 0.350 nan 8.360 nan 0.000 0.453 27 Q N -0.073 119.702 119.800 -0.042 0.000 2.119 27 Q HA -0.062 4.275 4.340 -0.004 0.000 0.201 27 Q C 2.090 178.099 176.000 0.015 0.000 0.972 27 Q CA 1.301 57.111 55.803 0.013 0.000 0.847 27 Q CB -0.345 28.411 28.738 0.029 0.000 0.903 27 Q HN 0.407 nan 8.270 nan 0.000 0.433 28 A N 1.207 124.019 122.820 -0.013 0.000 1.933 28 A HA -0.196 4.122 4.320 -0.004 0.000 0.218 28 A C 1.942 179.522 177.584 -0.006 0.000 1.175 28 A CA 1.500 53.534 52.037 -0.005 0.000 0.628 28 A CB -0.346 18.641 19.000 -0.022 0.000 0.814 28 A HN 0.404 nan 8.150 nan 0.000 0.444 29 E N -0.445 119.732 120.200 -0.037 0.000 2.152 29 E HA -0.126 4.222 4.350 -0.004 0.000 0.192 29 E C 1.863 178.450 176.600 -0.022 0.000 0.983 29 E CA 0.819 57.194 56.400 -0.042 0.000 0.818 29 E CB -0.072 29.575 29.700 -0.089 0.000 0.758 29 E HN 0.540 nan 8.360 nan 0.000 0.467 30 E N 1.113 121.306 120.200 -0.012 0.000 2.047 30 E HA -0.206 4.142 4.350 -0.004 0.000 0.191 30 E C 1.977 178.657 176.600 0.134 0.000 0.987 30 E CA 0.787 57.194 56.400 0.010 0.000 0.799 30 E CB -0.103 29.668 29.700 0.118 0.000 0.752 30 E HN 0.342 nan 8.360 nan 0.000 0.449 31 E N 0.959 121.249 120.200 0.149 0.000 2.058 31 E HA -0.213 4.134 4.350 -0.004 0.000 0.194 31 E C 2.132 178.803 176.600 0.119 0.000 0.997 31 E CA 1.109 57.610 56.400 0.168 0.000 0.801 31 E CB 0.081 29.841 29.700 0.099 0.000 0.746 31 E HN 0.109 nan 8.360 nan 0.000 0.450 32 R N -0.731 119.807 120.500 0.063 0.000 2.092 32 R HA -0.169 4.168 4.340 -0.004 0.000 0.231 32 R C 2.422 178.729 176.300 0.012 0.000 1.119 32 R CA 1.470 57.589 56.100 0.032 0.000 0.970 32 R CB -0.547 29.763 30.300 0.016 0.000 0.864 32 R HN 0.336 nan 8.270 nan 0.000 0.440 33 Y N 0.872 121.092 120.300 -0.132 0.000 2.070 33 Y HA -0.239 4.309 4.550 -0.004 0.000 0.280 33 Y C 1.851 177.625 175.900 -0.210 0.000 1.148 33 Y CA 1.560 59.519 58.100 -0.236 0.000 1.125 33 Y CB -0.591 37.612 38.460 -0.429 0.000 0.975 33 Y HN -0.098 nan 8.280 nan 0.000 0.492 34 F N 0.212 120.127 119.950 -0.059 0.000 2.171 34 F HA -0.178 4.346 4.527 -0.005 0.000 0.300 34 F C 2.783 178.496 175.800 -0.145 0.000 1.090 34 F CA 1.538 59.453 58.000 -0.142 0.000 1.293 34 F CB -0.424 38.595 39.000 0.030 0.000 1.013 34 F HN -0.013 nan 8.300 nan 0.000 0.486 35 R N 0.987 121.532 120.500 0.075 0.000 2.070 35 R HA -0.184 4.153 4.340 -0.004 0.000 0.233 35 R C 2.402 178.676 176.300 -0.042 0.000 1.137 35 R CA 1.503 57.617 56.100 0.024 0.000 0.945 35 R CB -0.626 29.688 30.300 0.025 0.000 0.845 35 R HN 0.227 nan 8.270 nan 0.000 0.430 36 A N 1.494 124.255 122.820 -0.097 0.000 1.892 36 A HA -0.183 4.135 4.320 -0.004 0.000 0.218 36 A C 2.190 179.684 177.584 -0.151 0.000 1.188 36 A CA 1.502 53.467 52.037 -0.120 0.000 0.631 36 A CB -0.553 18.363 19.000 -0.140 0.000 0.822 36 A HN 0.286 nan 8.150 nan 0.000 0.447 37 R N -0.429 119.914 120.500 -0.260 0.000 2.105 37 R HA -0.090 4.247 4.340 -0.004 0.000 0.239 37 R C 2.380 178.631 176.300 -0.082 0.000 1.135 37 R CA 1.450 57.423 56.100 -0.212 0.000 0.967 37 R CB -1.263 28.862 30.300 -0.292 0.000 0.861 37 R HN 0.566 nan 8.270 nan 0.000 0.442 38 A N 1.348 124.140 122.820 -0.047 0.000 1.898 38 A HA -0.132 4.185 4.320 -0.004 0.000 0.216 38 A C 2.022 179.596 177.584 -0.018 0.000 1.181 38 A CA 1.277 53.306 52.037 -0.014 0.000 0.620 38 A CB -0.225 18.777 19.000 0.003 0.000 0.819 38 A HN 0.228 nan 8.150 nan 0.000 0.442 39 K N -0.470 119.914 120.400 -0.026 0.000 2.217 39 K HA -0.115 4.203 4.320 -0.004 0.000 0.202 39 K C 2.019 178.607 176.600 -0.020 0.000 1.051 39 K CA 1.153 57.428 56.287 -0.020 0.000 0.952 39 K CB -0.040 32.447 32.500 -0.021 0.000 0.736 39 K HN 0.719 nan 8.250 nan 0.000 0.453 40 E N 1.282 121.463 120.200 -0.031 0.000 2.028 40 E HA -0.249 4.098 4.350 -0.004 0.000 0.191 40 E C 2.135 178.732 176.600 -0.005 0.000 0.988 40 E CA 1.090 57.476 56.400 -0.023 0.000 0.799 40 E CB 0.144 29.821 29.700 -0.037 0.000 0.755 40 E HN 0.057 nan 8.360 nan 0.000 0.447 41 Q N 0.647 120.444 119.800 -0.005 0.000 2.112 41 Q HA -0.180 4.157 4.340 -0.004 0.000 0.206 41 Q C 2.113 178.124 176.000 0.019 0.000 0.987 41 Q CA 1.323 57.132 55.803 0.010 0.000 0.858 41 Q CB -0.454 28.287 28.738 0.005 0.000 0.905 41 Q HN 0.345 nan 8.270 nan 0.000 0.420 42 L N -0.313 120.915 121.223 0.009 0.000 2.093 42 L HA 0.011 4.349 4.340 -0.004 0.000 0.208 42 L C 1.974 178.854 176.870 0.017 0.000 1.085 42 L CA 2.047 56.894 54.840 0.012 0.000 0.755 42 L CB -0.944 41.118 42.059 0.004 0.000 0.904 42 L HN 0.240 nan 8.230 nan 0.000 0.435 43 A N -0.985 121.841 122.820 0.009 0.000 2.014 43 A HA 0.024 4.341 4.320 -0.004 0.000 0.218 43 A C 2.408 179.998 177.584 0.010 0.000 1.163 43 A CA 1.314 53.352 52.037 0.003 0.000 0.652 43 A CB -0.843 18.152 19.000 -0.009 0.000 0.808 43 A HN 0.494 nan 8.150 nan 0.000 0.449 44 A N -0.057 122.786 122.820 0.038 0.000 1.898 44 A HA -0.006 4.311 4.320 -0.004 0.000 0.216 44 A C 2.138 179.838 177.584 0.194 0.000 1.181 44 A CA 1.367 53.459 52.037 0.092 0.000 0.620 44 A CB -0.572 18.512 19.000 0.140 0.000 0.819 44 A HN 0.452 nan 8.150 nan 0.000 0.442 45 L N -0.504 120.800 121.223 0.135 0.000 2.012 45 L HA -0.245 4.093 4.340 -0.004 0.000 0.210 45 L C 2.658 179.585 176.870 0.096 0.000 1.073 45 L CA 1.932 56.845 54.840 0.122 0.000 0.748 45 L CB -0.423 41.669 42.059 0.056 0.000 0.891 45 L HN 0.367 nan 8.230 nan 0.000 0.431 46 K N -0.095 120.333 120.400 0.047 0.000 2.026 46 K HA -0.234 4.083 4.320 -0.004 0.000 0.208 46 K C 2.147 178.749 176.600 0.003 0.000 1.048 46 K CA 1.299 57.600 56.287 0.023 0.000 0.929 46 K CB -0.186 32.319 32.500 0.008 0.000 0.713 46 K HN 0.181 nan 8.250 nan 0.000 0.439 47 K N 0.829 121.209 120.400 -0.033 0.000 2.044 47 K HA -0.236 4.081 4.320 -0.004 0.000 0.210 47 K C 1.891 178.406 176.600 -0.142 0.000 1.049 47 K CA 1.826 58.046 56.287 -0.112 0.000 0.927 47 K CB -0.137 32.247 32.500 -0.194 0.000 0.713 47 K HN 0.281 nan 8.250 nan 0.000 0.443 48 H N -0.191 118.867 119.070 -0.020 0.000 2.423 48 H HA -0.013 4.540 4.556 -0.005 0.000 0.297 48 H C 1.837 177.149 175.328 -0.028 0.000 1.075 48 H CA 1.622 57.654 56.048 -0.028 0.000 1.342 48 H CB 0.256 30.001 29.762 -0.027 0.000 1.395 48 H HN 0.177 nan 8.280 nan 0.000 0.530 49 K N 0.232 120.683 120.400 0.086 0.000 2.217 49 K HA -0.105 4.212 4.320 -0.004 0.000 0.202 49 K C 1.759 178.371 176.600 0.020 0.000 1.051 49 K CA 0.833 57.148 56.287 0.047 0.000 0.952 49 K CB 0.258 32.782 32.500 0.040 0.000 0.736 49 K HN 0.312 nan 8.250 nan 0.000 0.453 50 E N 0.918 121.120 120.200 0.004 0.000 2.072 50 E HA -0.138 4.209 4.350 -0.004 0.000 0.191 50 E C 1.569 178.161 176.600 -0.013 0.000 0.985 50 E CA 1.071 57.466 56.400 -0.008 0.000 0.801 50 E CB -0.314 29.372 29.700 -0.023 0.000 0.750 50 E HN 0.394 nan 8.360 nan 0.000 0.452 51 N N 0.658 119.342 118.700 -0.027 0.000 2.069 51 N HA -0.154 4.584 4.740 -0.004 0.000 0.191 51 N C 1.793 177.295 175.510 -0.014 0.000 1.031 51 N CA 0.783 53.817 53.050 -0.026 0.000 0.852 51 N CB 0.038 38.502 38.487 -0.040 0.000 1.018 51 N HN 0.077 nan 8.380 nan 0.000 0.423 52 E N 1.171 121.353 120.200 -0.030 0.000 2.051 52 E HA -0.142 4.206 4.350 -0.004 0.000 0.192 52 E C 2.131 178.659 176.600 -0.118 0.000 0.991 52 E CA 0.715 57.055 56.400 -0.101 0.000 0.799 52 E CB -0.235 29.405 29.700 -0.099 0.000 0.748 52 E HN 0.421 nan 8.360 nan 0.000 0.449 53 I N 0.643 121.198 120.570 -0.025 0.000 2.118 53 I HA -0.324 3.843 4.170 -0.004 0.000 0.241 53 I C 2.711 178.848 176.117 0.033 0.000 1.070 53 I CA 1.370 62.687 61.300 0.028 0.000 1.327 53 I CB -0.393 37.629 38.000 0.037 0.000 1.034 53 I HN 0.076 nan 8.210 nan 0.000 0.405 54 S N -0.211 115.503 115.700 0.024 0.000 2.374 54 S HA -0.336 4.132 4.470 -0.004 0.000 0.227 54 S C 2.146 176.775 174.600 0.049 0.000 1.037 54 S CA 2.034 60.253 58.200 0.031 0.000 1.024 54 S CB -0.463 62.751 63.200 0.023 0.000 0.861 54 S HN 0.558 nan 8.310 nan 0.000 0.456 55 H N 0.143 119.170 119.070 -0.071 0.000 2.319 55 H HA -0.088 4.467 4.556 -0.002 0.000 0.299 55 H C 1.886 177.209 175.328 -0.008 0.000 1.092 55 H CA 2.536 58.537 56.048 -0.077 0.000 1.302 55 H CB -0.765 28.901 29.762 -0.160 0.000 1.373 55 H HN 0.710 nan 8.280 nan 0.000 0.497 56 H N -1.149 117.885 119.070 -0.061 0.000 2.423 56 H HA 0.018 4.578 4.556 0.007 0.000 0.297 56 H C 2.237 177.505 175.328 -0.101 0.000 1.075 56 H CA 0.427 56.403 56.048 -0.120 0.000 1.342 56 H CB 0.138 29.885 29.762 -0.025 0.000 1.395 56 H HN 0.522 nan 8.280 nan 0.000 0.530 57 A N 1.265 124.120 122.820 0.059 0.000 1.898 57 A HA -0.181 4.136 4.320 -0.004 0.000 0.216 57 A C 2.153 179.729 177.584 -0.013 0.000 1.181 57 A CA 1.478 53.527 52.037 0.021 0.000 0.620 57 A CB -0.349 18.665 19.000 0.022 0.000 0.819 57 A HN 0.311 nan 8.150 nan 0.000 0.442 58 K N -0.523 119.856 120.400 -0.034 0.000 2.147 58 K HA -0.205 4.112 4.320 -0.004 0.000 0.205 58 K C 1.890 178.447 176.600 -0.072 0.000 1.049 58 K CA 1.692 57.952 56.287 -0.045 0.000 0.936 58 K CB -0.076 32.402 32.500 -0.036 0.000 0.722 58 K HN 0.386 nan 8.250 nan 0.000 0.446 59 E N 0.916 121.046 120.200 -0.116 0.000 2.072 59 E HA -0.074 4.274 4.350 -0.004 0.000 0.190 59 E C 1.774 178.338 176.600 -0.060 0.000 0.982 59 E CA 1.087 57.422 56.400 -0.107 0.000 0.803 59 E CB -0.034 29.589 29.700 -0.129 0.000 0.755 59 E HN 0.340 nan 8.360 nan 0.000 0.453 60 I N 0.555 121.098 120.570 -0.044 0.000 2.315 60 I HA -0.220 3.947 4.170 -0.004 0.000 0.248 60 I C 2.474 178.572 176.117 -0.031 0.000 1.117 60 I CA 1.243 62.522 61.300 -0.035 0.000 1.404 60 I CB -0.271 37.715 38.000 -0.024 0.000 1.071 60 I HN 0.254 nan 8.210 nan 0.000 0.419 61 E N 1.535 121.718 120.200 -0.028 0.000 2.051 61 E HA -0.291 4.057 4.350 -0.004 0.000 0.192 61 E C 2.430 179.012 176.600 -0.030 0.000 0.991 61 E CA 1.219 57.604 56.400 -0.025 0.000 0.799 61 E CB -0.081 29.607 29.700 -0.020 0.000 0.748 61 E HN 0.315 nan 8.360 nan 0.000 0.449 62 R N 0.644 121.123 120.500 -0.035 0.000 2.083 62 R HA -0.154 4.183 4.340 -0.004 0.000 0.237 62 R C 2.426 178.698 176.300 -0.047 0.000 1.137 62 R CA 1.503 57.580 56.100 -0.039 0.000 0.951 62 R CB -0.420 29.857 30.300 -0.038 0.000 0.851 62 R HN 0.281 nan 8.270 nan 0.000 0.434 63 L N 0.583 121.778 121.223 -0.046 0.000 2.275 63 L HA -0.130 4.207 4.340 -0.004 0.000 0.215 63 L C 2.494 179.333 176.870 -0.051 0.000 1.119 63 L CA 1.175 55.985 54.840 -0.050 0.000 0.790 63 L CB -0.286 41.748 42.059 -0.043 0.000 0.919 63 L HN 0.350 nan 8.230 nan 0.000 0.443 64 Q N -0.271 119.504 119.800 -0.041 0.000 2.311 64 Q HA -0.121 4.216 4.340 -0.004 0.000 0.203 64 Q C 1.986 177.961 176.000 -0.042 0.000 0.954 64 Q CA 0.777 56.559 55.803 -0.035 0.000 0.885 64 Q CB 0.170 28.892 28.738 -0.025 0.000 0.963 64 Q HN 0.453 nan 8.270 nan 0.000 0.471 65 K N 0.607 120.979 120.400 -0.047 0.000 2.228 65 K HA -0.076 4.242 4.320 -0.004 0.000 0.202 65 K C 1.692 178.243 176.600 -0.081 0.000 1.051 65 K CA 0.696 56.953 56.287 -0.050 0.000 0.960 65 K CB 0.218 32.693 32.500 -0.042 0.000 0.743 65 K HN 0.204 nan 8.250 nan 0.000 0.458 66 E N 0.721 120.853 120.200 -0.113 0.000 2.107 66 E HA -0.079 4.268 4.350 -0.004 0.000 0.191 66 E C 1.909 178.353 176.600 -0.260 0.000 0.982 66 E CA 0.679 56.951 56.400 -0.213 0.000 0.809 66 E CB 0.084 29.656 29.700 -0.213 0.000 0.756 66 E HN 0.263 nan 8.360 nan 0.000 0.459 67 I N 0.988 121.479 120.570 -0.132 0.000 2.493 67 I HA -0.204 3.963 4.170 -0.004 0.000 0.254 67 I C 2.403 178.504 176.117 -0.026 0.000 1.160 67 I CA 0.731 61.996 61.300 -0.059 0.000 1.445 67 I CB 0.017 38.005 38.000 -0.021 0.000 1.086 67 I HN 0.036 nan 8.210 nan 0.000 0.433 68 E N 1.383 121.559 120.200 -0.040 0.000 2.047 68 E HA -0.216 4.131 4.350 -0.004 0.000 0.191 68 E C 2.226 178.823 176.600 -0.005 0.000 0.987 68 E CA 1.305 57.695 56.400 -0.016 0.000 0.799 68 E CB -0.148 29.540 29.700 -0.021 0.000 0.752 68 E HN 0.187 nan 8.360 nan 0.000 0.449 69 R N -0.855 119.621 120.500 -0.039 0.000 2.091 69 R HA -0.165 4.172 4.340 -0.004 0.000 0.238 69 R C 2.241 178.593 176.300 0.087 0.000 1.136 69 R CA 1.938 58.031 56.100 -0.012 0.000 0.959 69 R CB -0.334 29.924 30.300 -0.071 0.000 0.856 69 R HN 0.456 nan 8.270 nan 0.000 0.437 70 H N -0.901 118.167 119.070 -0.002 0.000 2.395 70 H HA -0.038 4.510 4.556 -0.013 0.000 0.299 70 H C 2.013 177.339 175.328 -0.002 0.000 1.070 70 H CA 0.894 56.940 56.048 -0.002 0.000 1.356 70 H CB 0.207 29.968 29.762 -0.003 0.000 1.401 70 H HN 0.130 nan 8.280 nan 0.000 0.524 71 K N 0.954 121.430 120.400 0.125 0.000 2.209 71 K HA -0.213 4.104 4.320 -0.004 0.000 0.204 71 K C 2.159 178.787 176.600 0.047 0.000 1.048 71 K CA 1.324 57.651 56.287 0.065 0.000 0.940 71 K CB 0.161 32.685 32.500 0.040 0.000 0.729 71 K HN 0.251 nan 8.250 nan 0.000 0.451 72 Q N -0.540 119.290 119.800 0.050 0.000 2.123 72 Q HA 0.003 4.340 4.340 -0.004 0.000 0.196 72 Q C 1.738 177.758 176.000 0.034 0.000 0.958 72 Q CA 1.281 57.104 55.803 0.034 0.000 0.841 72 Q CB 0.255 29.010 28.738 0.028 0.000 0.915 72 Q HN 0.130 nan 8.270 nan 0.000 0.455 73 S N 0.284 116.015 115.700 0.050 0.000 2.442 73 S HA -0.091 4.377 4.470 -0.004 0.000 0.236 73 S C 1.659 176.267 174.600 0.013 0.000 1.007 73 S CA 0.851 59.072 58.200 0.035 0.000 0.965 73 S CB -0.123 63.108 63.200 0.051 0.000 0.773 73 S HN 0.371 nan 8.310 nan 0.000 0.504 74 I N 0.805 121.383 120.570 0.015 0.000 2.339 74 I HA -0.079 4.089 4.170 -0.004 0.000 0.245 74 I C 2.445 178.564 176.117 0.004 0.000 1.096 74 I CA 0.899 62.200 61.300 0.001 0.000 1.408 74 I CB -0.181 37.821 38.000 0.003 0.000 1.092 74 I HN 0.182 nan 8.210 nan 0.000 0.423 75 K N 1.517 121.923 120.400 0.010 0.000 2.147 75 K HA -0.242 4.075 4.320 -0.004 0.000 0.205 75 K C 2.179 178.783 176.600 0.006 0.000 1.049 75 K CA 1.390 57.682 56.287 0.008 0.000 0.936 75 K CB 0.036 32.542 32.500 0.010 0.000 0.722 75 K HN 0.129 nan 8.250 nan 0.000 0.446 76 K N 0.918 121.322 120.400 0.007 0.000 1.984 76 K HA -0.130 4.188 4.320 -0.004 0.000 0.209 76 K C 2.050 178.651 176.600 0.002 0.000 1.046 76 K CA 1.292 57.583 56.287 0.006 0.000 0.934 76 K CB -0.197 32.307 32.500 0.008 0.000 0.717 76 K HN 0.142 nan 8.250 nan 0.000 0.438 77 L N 1.228 122.451 121.223 -0.000 0.000 2.137 77 L HA -0.203 4.135 4.340 -0.004 0.000 0.213 77 L C 1.294 178.162 176.870 -0.003 0.000 1.085 77 L CA 1.301 56.138 54.840 -0.004 0.000 0.760 77 L CB -0.422 41.631 42.059 -0.009 0.000 0.893 77 L HN 0.230 nan 8.230 nan 0.000 0.434 78 K N 0.000 120.399 120.400 -0.002 0.000 0.000 78 K HA 0.000 4.317 4.320 -0.004 0.000 0.000 78 K CA 0.000 56.286 56.287 -0.002 0.000 0.000 78 K CB 0.000 32.499 32.500 -0.001 0.000 0.000 78 K HN 0.000 nan 8.250 nan 0.000 0.000