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 3f1g_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.609 176.600 0.015 0.000 0.000 19 K CA 0.000 56.295 56.287 0.013 0.000 0.000 19 K CB 0.000 32.508 32.500 0.012 0.000 0.000 20 A N 1.800 124.632 122.820 0.020 0.000 2.538 20 A HA 0.499 4.819 4.320 0.000 0.000 0.293 20 A C -1.645 175.960 177.584 0.035 0.000 1.065 20 A CA -0.780 51.271 52.037 0.022 0.000 0.936 20 A CB 0.856 19.863 19.000 0.013 0.000 1.481 20 A HN 0.055 nan 8.150 nan 0.000 0.394 21 K N 1.897 122.324 120.400 0.046 0.000 2.416 21 K HA 0.185 4.505 4.320 0.000 0.000 0.283 21 K C 1.373 178.028 176.600 0.092 0.000 1.037 21 K CA -0.172 56.157 56.287 0.070 0.000 0.995 21 K CB 1.166 33.707 32.500 0.069 0.000 0.938 21 K HN 0.472 nan 8.250 nan 0.000 0.475 22 V N 3.319 123.313 119.914 0.134 0.000 2.759 22 V HA -0.208 3.912 4.120 0.000 0.000 0.256 22 V C 2.333 178.572 176.094 0.242 0.000 1.080 22 V CA 1.534 63.922 62.300 0.148 0.000 1.101 22 V CB -0.497 31.453 31.823 0.212 0.000 0.698 22 V HN 0.740 nan 8.190 nan 0.000 0.477 23 K N 0.772 121.348 120.400 0.293 0.000 2.097 23 K HA -0.094 4.226 4.320 0.000 0.000 0.205 23 K C 2.157 178.891 176.600 0.223 0.000 1.050 23 K CA 1.363 57.844 56.287 0.325 0.000 0.938 23 K CB -0.236 32.405 32.500 0.235 0.000 0.718 23 K HN 0.436 nan 8.250 nan 0.000 0.442 24 A N 0.297 123.201 122.820 0.139 0.000 2.014 24 A HA -0.064 4.256 4.320 0.000 0.000 0.218 24 A C 1.977 179.604 177.584 0.072 0.000 1.163 24 A CA 1.678 53.771 52.037 0.094 0.000 0.652 24 A CB -0.605 18.434 19.000 0.064 0.000 0.808 24 A HN 0.375 nan 8.150 nan 0.000 0.449 25 T N 0.280 114.867 114.554 0.056 0.000 2.867 25 T HA 0.104 4.454 4.350 0.000 0.000 0.268 25 T C 0.656 175.356 174.700 0.000 0.000 1.057 25 T CA 0.825 62.930 62.100 0.009 0.000 1.136 25 T CB -0.350 68.498 68.868 -0.032 0.000 0.874 25 T HN 0.330 nan 8.240 nan 0.000 0.466 26 L N -0.367 120.875 121.223 0.030 0.000 2.332 26 L HA 0.690 5.030 4.340 0.000 0.000 0.269 26 L C 1.212 178.173 176.870 0.152 0.000 1.016 26 L CA -1.262 53.596 54.840 0.030 0.000 0.809 26 L CB 0.913 42.905 42.059 -0.113 0.000 1.280 26 L HN 0.056 nan 8.230 nan 0.000 0.447 27 G N -0.615 108.281 108.800 0.161 0.000 2.582 27 G HA2 0.201 4.161 3.960 0.000 0.000 0.232 27 G HA3 0.201 4.161 3.960 0.000 0.000 0.232 27 G C -0.573 174.501 174.900 0.289 0.000 1.458 27 G CA -0.435 44.770 45.100 0.175 0.000 1.062 27 G HN 0.639 nan 8.290 nan 0.000 0.566 28 E N -0.713 119.585 120.200 0.163 0.000 2.398 28 E HA 0.419 4.770 4.350 0.000 0.000 0.263 28 E C -0.831 175.901 176.600 0.219 0.000 1.046 28 E CA -0.076 56.375 56.400 0.085 0.000 0.908 28 E CB 0.280 29.991 29.700 0.019 0.000 0.963 28 E HN 0.348 nan 8.360 nan 0.000 0.431 29 F N 0.720 120.689 119.950 0.031 0.000 2.744 29 F HA 0.273 4.800 4.527 0.000 0.000 0.311 29 F C -1.403 174.417 175.800 0.033 0.000 1.144 29 F CA -1.475 56.545 58.000 0.034 0.000 0.938 29 F CB 0.746 39.778 39.000 0.054 0.000 1.292 29 F HN 0.191 nan 8.300 nan 0.000 0.444 30 D N 2.868 123.385 120.400 0.195 0.000 2.325 30 D HA 0.270 4.910 4.640 0.000 0.000 0.251 30 D C 0.358 176.800 176.300 0.237 0.000 1.196 30 D CA -0.374 53.687 54.000 0.102 0.000 0.866 30 D CB 1.188 42.031 40.800 0.071 0.000 1.101 30 D HN 0.811 nan 8.370 nan 0.000 0.476 31 L N 1.703 123.006 121.223 0.132 0.000 2.888 31 L HA 0.492 4.832 4.340 0.000 0.000 0.237 31 L C 0.651 177.593 176.870 0.120 0.000 1.288 31 L CA -0.334 54.632 54.840 0.210 0.000 1.110 31 L CB 0.145 42.290 42.059 0.143 0.000 1.441 31 L HN 0.236 nan 8.230 nan 0.000 0.474 32 R N -0.981 119.587 120.500 0.112 0.000 2.526 32 R HA 0.100 4.440 4.340 0.000 0.000 0.346 32 R C -0.397 175.976 176.300 0.122 0.000 0.926 32 R CA -0.329 55.836 56.100 0.108 0.000 1.147 32 R CB 0.606 30.951 30.300 0.076 0.000 1.629 32 R HN 0.273 nan 8.270 nan 0.000 0.516 33 D N 1.150 121.596 120.400 0.076 0.000 2.359 33 D HA -0.050 4.590 4.640 0.000 0.000 0.250 33 D C 0.332 176.619 176.300 -0.021 0.000 1.264 33 D CA -0.315 53.663 54.000 -0.038 0.000 0.911 33 D CB 0.355 41.133 40.800 -0.035 0.000 1.056 33 D HN 0.243 nan 8.370 nan 0.000 0.499 34 Y N 2.196 122.517 120.300 0.036 0.000 2.550 34 Y HA 0.296 4.846 4.550 0.000 0.000 0.351 34 Y C 1.035 176.946 175.900 0.018 0.000 1.160 34 Y CA -0.244 57.871 58.100 0.025 0.000 1.337 34 Y CB -0.037 38.433 38.460 0.016 0.000 1.196 34 Y HN 0.243 nan 8.280 nan 0.000 0.498 35 R N -0.153 120.269 120.500 -0.130 0.000 2.663 35 R HA 0.023 4.363 4.340 0.000 0.000 0.199 35 R C 0.288 176.554 176.300 -0.057 0.000 0.870 35 R CA 0.302 56.339 56.100 -0.106 0.000 1.040 35 R CB -0.201 29.963 30.300 -0.227 0.000 1.524 35 R HN 0.322 nan 8.270 nan 0.000 0.643 36 N N 3.867 122.533 118.700 -0.056 0.000 3.063 36 N HA -0.059 4.681 4.740 0.000 0.000 0.327 36 N C 1.296 176.782 175.510 -0.040 0.000 1.225 36 N CA 0.364 53.390 53.050 -0.040 0.000 1.184 36 N CB -0.362 38.111 38.487 -0.024 0.000 1.438 36 N HN 0.079 nan 8.380 nan 0.000 0.555 37 V N -2.107 117.786 119.914 -0.034 0.000 2.311 37 V HA -0.383 3.737 4.120 0.000 0.000 0.259 37 V C 2.030 178.079 176.094 -0.075 0.000 1.086 37 V CA 2.012 64.289 62.300 -0.039 0.000 1.078 37 V CB -0.791 31.014 31.823 -0.030 0.000 0.668 37 V HN 0.263 nan 8.190 nan 0.000 0.452 38 E N 0.575 120.725 120.200 -0.084 0.000 2.070 38 E HA -0.133 4.217 4.350 0.000 0.000 0.197 38 E C 2.105 178.588 176.600 -0.194 0.000 1.004 38 E CA 1.759 58.088 56.400 -0.118 0.000 0.805 38 E CB -0.850 28.791 29.700 -0.098 0.000 0.744 38 E HN 0.627 nan 8.360 nan 0.000 0.451 39 V N 0.601 120.393 119.914 -0.203 0.000 2.216 39 V HA -0.273 3.847 4.120 0.000 0.000 0.243 39 V C 2.445 178.305 176.094 -0.390 0.000 1.044 39 V CA 1.905 63.996 62.300 -0.347 0.000 0.995 39 V CB -0.856 30.799 31.823 -0.280 0.000 0.633 39 V HN 0.195 nan 8.190 nan 0.000 0.446 40 L N 0.413 121.556 121.223 -0.133 0.000 1.997 40 L HA -0.308 4.032 4.340 0.000 0.000 0.216 40 L C 2.603 179.423 176.870 -0.083 0.000 1.074 40 L CA 2.511 57.365 54.840 0.023 0.000 0.763 40 L CB -0.962 41.136 42.059 0.065 0.000 0.890 40 L HN 0.384 nan 8.230 nan 0.000 0.434 41 K N 0.502 120.827 120.400 -0.126 0.000 2.228 41 K HA -0.267 4.053 4.320 0.000 0.000 0.205 41 K C 2.302 178.792 176.600 -0.183 0.000 1.045 41 K CA 1.662 57.878 56.287 -0.119 0.000 0.931 41 K CB -0.105 32.332 32.500 -0.105 0.000 0.727 41 K HN 0.198 nan 8.250 nan 0.000 0.458 42 R N -0.362 119.918 120.500 -0.367 0.000 2.115 42 R HA -0.036 4.304 4.340 0.000 0.000 0.230 42 R C 1.199 177.278 176.300 -0.367 0.000 1.111 42 R CA 1.210 57.047 56.100 -0.437 0.000 0.976 42 R CB -0.087 29.835 30.300 -0.629 0.000 0.870 42 R HN 0.201 nan 8.270 nan 0.000 0.445 43 F N -0.209 119.701 119.950 -0.065 0.000 2.695 43 F HA 0.033 4.560 4.527 0.000 0.000 0.301 43 F C 1.205 176.986 175.800 -0.032 0.000 1.182 43 F CA -0.397 57.578 58.000 -0.042 0.000 1.412 43 F CB 0.328 39.308 39.000 -0.033 0.000 1.056 43 F HN 0.063 nan 8.300 nan 0.000 0.522 44 L N -0.157 121.104 121.223 0.063 0.000 2.515 44 L HA 0.197 4.537 4.340 0.000 0.000 0.223 44 L C 0.833 177.718 176.870 0.025 0.000 1.079 44 L CA 0.386 55.250 54.840 0.039 0.000 0.857 44 L CB -0.294 41.766 42.059 0.001 0.000 1.050 44 L HN 0.202 nan 8.230 nan 0.000 0.476 45 S N 0.032 115.742 115.700 0.016 0.000 3.339 45 S HA -0.183 4.287 4.470 0.000 0.000 0.856 45 S C 0.141 174.744 174.600 0.004 0.000 1.139 45 S CA 0.269 58.476 58.200 0.012 0.000 1.044 45 S CB -0.677 62.536 63.200 0.022 0.000 0.721 45 S HN 0.357 nan 8.310 nan 0.000 0.267 46 E N 2.984 123.184 120.200 0.001 0.000 2.975 46 E HA 0.156 4.506 4.350 0.000 0.000 0.301 46 E C 1.138 177.742 176.600 0.007 0.000 1.554 46 E CA 0.815 57.215 56.400 -0.000 0.000 1.716 46 E CB -0.840 28.858 29.700 -0.003 0.000 1.365 46 E HN 0.757 nan 8.360 nan 0.000 0.469 47 T N -3.687 110.874 114.554 0.012 0.000 3.177 47 T HA 0.236 4.586 4.350 0.000 0.000 0.267 47 T C 1.266 175.981 174.700 0.025 0.000 0.858 47 T CA 0.019 62.130 62.100 0.018 0.000 0.846 47 T CB 1.008 69.888 68.868 0.020 0.000 1.256 47 T HN 0.286 nan 8.240 nan 0.000 0.601 48 G N 2.421 111.233 108.800 0.019 0.000 2.279 48 G HA2 -0.231 3.730 3.960 0.000 0.000 0.223 48 G HA3 -0.231 3.730 3.960 0.000 0.000 0.223 48 G C 0.059 174.969 174.900 0.016 0.000 1.015 48 G CA -0.334 44.777 45.100 0.018 0.000 0.621 48 G HN 0.473 nan 8.290 nan 0.000 0.506 49 K N 1.653 122.067 120.400 0.024 0.000 2.524 49 K HA 0.155 4.475 4.320 0.000 0.000 0.279 49 K C 0.873 177.487 176.600 0.024 0.000 0.993 49 K CA -0.089 56.213 56.287 0.025 0.000 1.030 49 K CB 0.730 33.246 32.500 0.026 0.000 0.891 49 K HN 0.312 nan 8.250 nan 0.000 0.488 50 I N 4.314 124.896 120.570 0.019 0.000 2.576 50 I HA -0.048 4.122 4.170 0.000 0.000 0.288 50 I C 1.045 177.181 176.117 0.032 0.000 1.126 50 I CA -0.111 61.204 61.300 0.024 0.000 1.362 50 I CB -1.027 36.979 38.000 0.009 0.000 1.419 50 I HN 0.390 nan 8.210 nan 0.000 0.533 51 L N 9.252 130.507 121.223 0.054 0.000 2.559 51 L HA 0.009 4.349 4.340 0.000 0.000 0.282 51 L C -1.358 175.532 176.870 0.034 0.000 1.232 51 L CA -0.924 53.948 54.840 0.054 0.000 0.885 51 L CB -0.103 42.011 42.059 0.093 0.000 1.131 51 L HN 0.423 nan 8.230 nan 0.000 0.498 52 P HA -0.069 nan 4.420 nan 0.000 0.271 52 P C 0.091 177.396 177.300 0.008 0.000 1.233 52 P CA -0.216 62.893 63.100 0.014 0.000 0.795 52 P CB 0.582 32.291 31.700 0.016 0.000 0.936 53 R N 1.355 121.854 120.500 -0.002 0.000 2.070 53 R HA -0.110 4.230 4.340 0.000 0.000 0.233 53 R C 1.393 177.695 176.300 0.003 0.000 1.137 53 R CA 1.535 57.629 56.100 -0.009 0.000 0.945 53 R CB -0.565 29.728 30.300 -0.011 0.000 0.845 53 R HN 0.263 nan 8.270 nan 0.000 0.430 54 R N 0.474 120.979 120.500 0.009 0.000 4.739 54 R HA 0.126 4.466 4.340 0.000 0.000 0.203 54 R C 0.556 176.870 176.300 0.023 0.000 2.125 54 R CA 0.285 56.393 56.100 0.014 0.000 1.743 54 R CB 0.123 30.429 30.300 0.011 0.000 1.271 54 R HN 0.173 nan 8.270 nan 0.000 0.746 55 R N -2.530 117.989 120.500 0.032 0.000 2.834 55 R HA 0.004 4.344 4.340 0.000 0.000 0.129 55 R C 1.417 177.763 176.300 0.076 0.000 0.870 55 R CA 1.274 57.403 56.100 0.048 0.000 1.989 55 R CB -0.082 30.247 30.300 0.048 0.000 1.647 55 R HN 0.400 nan 8.270 nan 0.000 0.512 56 T N -1.884 112.714 114.554 0.073 0.000 2.851 56 T HA 0.111 4.461 4.350 0.000 0.000 0.262 56 T C 1.255 176.006 174.700 0.085 0.000 1.043 56 T CA 1.256 63.420 62.100 0.107 0.000 1.140 56 T CB -0.020 68.832 68.868 -0.027 0.000 0.872 56 T HN 0.391 nan 8.240 nan 0.000 0.446 57 G N 1.188 110.011 108.800 0.039 0.000 2.325 57 G HA2 -0.029 3.931 3.960 0.000 0.000 0.248 57 G HA3 -0.029 3.931 3.960 0.000 0.000 0.248 57 G C -0.489 174.418 174.900 0.012 0.000 1.108 57 G CA -0.191 44.930 45.100 0.035 0.000 0.881 57 G HN 0.544 nan 8.290 nan 0.000 0.494 58 L N 0.325 121.536 121.223 -0.020 0.000 2.334 58 L HA 0.868 5.208 4.340 0.000 0.000 0.270 58 L C 1.031 177.881 176.870 -0.033 0.000 1.018 58 L CA -0.241 54.574 54.840 -0.042 0.000 0.811 58 L CB 1.667 43.669 42.059 -0.094 0.000 1.271 58 L HN 0.373 nan 8.230 nan 0.000 0.443 59 S N 0.322 116.000 115.700 -0.036 0.000 2.645 59 S HA 0.515 4.985 4.470 0.000 0.000 0.266 59 S C 1.362 175.944 174.600 -0.031 0.000 1.258 59 S CA 0.132 58.315 58.200 -0.029 0.000 0.990 59 S CB 1.081 64.263 63.200 -0.030 0.000 0.967 59 S HN 0.739 nan 8.310 nan 0.000 0.556 60 A N 2.584 125.390 122.820 -0.024 0.000 1.869 60 A HA -0.182 4.138 4.320 0.000 0.000 0.218 60 A C 2.158 179.726 177.584 -0.026 0.000 1.203 60 A CA 2.206 54.230 52.037 -0.022 0.000 0.638 60 A CB -1.064 17.926 19.000 -0.017 0.000 0.831 60 A HN 0.921 nan 8.150 nan 0.000 0.450 61 K N -0.413 119.971 120.400 -0.027 0.000 2.148 61 K HA -0.154 4.166 4.320 0.000 0.000 0.204 61 K C 1.910 178.488 176.600 -0.036 0.000 1.050 61 K CA 1.481 57.752 56.287 -0.028 0.000 0.942 61 K CB -0.141 32.343 32.500 -0.026 0.000 0.724 61 K HN 0.685 nan 8.250 nan 0.000 0.446 62 E N 0.416 120.589 120.200 -0.045 0.000 2.007 62 E HA -0.252 4.098 4.350 0.000 0.000 0.194 62 E C 2.128 178.685 176.600 -0.071 0.000 0.999 62 E CA 1.279 57.642 56.400 -0.061 0.000 0.811 62 E CB -0.128 29.530 29.700 -0.070 0.000 0.762 62 E HN 0.198 nan 8.360 nan 0.000 0.450 63 Q N 1.385 121.141 119.800 -0.074 0.000 2.082 63 Q HA -0.246 4.094 4.340 0.000 0.000 0.211 63 Q C 1.982 177.946 176.000 -0.060 0.000 1.002 63 Q CA 1.853 57.607 55.803 -0.081 0.000 0.868 63 Q CB -0.105 28.597 28.738 -0.060 0.000 0.931 63 Q HN 0.119 nan 8.270 nan 0.000 0.414 64 R N -0.138 120.338 120.500 -0.040 0.000 2.171 64 R HA -0.203 4.137 4.340 0.000 0.000 0.232 64 R C 2.472 178.758 176.300 -0.023 0.000 1.116 64 R CA 2.279 58.363 56.100 -0.027 0.000 0.901 64 R CB -1.188 29.099 30.300 -0.020 0.000 0.850 64 R HN 0.637 nan 8.270 nan 0.000 0.431 65 I N -0.126 120.432 120.570 -0.020 0.000 2.300 65 I HA -0.273 3.897 4.170 0.000 0.000 0.252 65 I C 2.349 178.465 176.117 -0.002 0.000 1.119 65 I CA 1.338 62.634 61.300 -0.006 0.000 1.384 65 I CB -0.612 37.386 38.000 -0.004 0.000 1.062 65 I HN 0.149 nan 8.210 nan 0.000 0.426 66 L N 2.522 123.728 121.223 -0.027 0.000 1.943 66 L HA -0.132 4.208 4.340 0.000 0.000 0.215 66 L C 2.801 179.662 176.870 -0.014 0.000 1.074 66 L CA 2.618 57.436 54.840 -0.037 0.000 0.759 66 L CB -1.206 40.768 42.059 -0.143 0.000 0.888 66 L HN 0.281 nan 8.230 nan 0.000 0.433 67 A N -0.756 122.046 122.820 -0.031 0.000 1.986 67 A HA -0.309 4.011 4.320 0.000 0.000 0.220 67 A C 2.464 180.042 177.584 -0.009 0.000 1.171 67 A CA 2.217 54.244 52.037 -0.017 0.000 0.640 67 A CB -0.789 18.199 19.000 -0.020 0.000 0.811 67 A HN 0.604 nan 8.150 nan 0.000 0.451 68 K N -0.533 119.864 120.400 -0.005 0.000 2.097 68 K HA -0.144 4.176 4.320 0.000 0.000 0.206 68 K C 1.960 178.564 176.600 0.007 0.000 1.049 68 K CA 1.879 58.165 56.287 -0.002 0.000 0.933 68 K CB -0.226 32.274 32.500 -0.000 0.000 0.717 68 K HN 0.662 nan 8.250 nan 0.000 0.442 69 T N -0.650 113.924 114.554 0.032 0.000 3.043 69 T HA 0.025 4.375 4.350 0.000 0.000 0.263 69 T C 1.815 176.553 174.700 0.064 0.000 1.094 69 T CA 0.222 62.365 62.100 0.072 0.000 1.127 69 T CB -0.058 68.885 68.868 0.125 0.000 0.905 69 T HN -0.004 nan 8.240 nan 0.000 0.490 70 I N 2.174 122.765 120.570 0.034 0.000 2.142 70 I HA -0.087 4.083 4.170 0.000 0.000 0.240 70 I C 2.471 178.558 176.117 -0.050 0.000 1.078 70 I CA 1.323 62.628 61.300 0.007 0.000 1.343 70 I CB -1.106 36.893 38.000 -0.002 0.000 1.046 70 I HN 0.282 nan 8.210 nan 0.000 0.405 71 K N 0.565 120.929 120.400 -0.060 0.000 2.034 71 K HA -0.224 4.096 4.320 0.000 0.000 0.214 71 K C 2.269 178.820 176.600 -0.082 0.000 1.051 71 K CA 1.693 57.924 56.287 -0.094 0.000 0.931 71 K CB -0.269 32.205 32.500 -0.043 0.000 0.715 71 K HN 0.258 nan 8.250 nan 0.000 0.446 72 R N 0.243 120.714 120.500 -0.048 0.000 2.097 72 R HA -0.198 4.142 4.340 0.000 0.000 0.236 72 R C 2.482 178.761 176.300 -0.034 0.000 1.135 72 R CA 1.675 57.734 56.100 -0.069 0.000 0.934 72 R CB -0.583 29.646 30.300 -0.118 0.000 0.846 72 R HN 0.276 nan 8.270 nan 0.000 0.431 73 A N 1.434 124.267 122.820 0.022 0.000 1.908 73 A HA -0.204 4.116 4.320 0.000 0.000 0.218 73 A C 1.997 179.567 177.584 -0.024 0.000 1.181 73 A CA 1.540 53.606 52.037 0.049 0.000 0.627 73 A CB -0.524 18.515 19.000 0.064 0.000 0.818 73 A HN 0.318 nan 8.150 nan 0.000 0.445 74 R N -0.413 120.010 120.500 -0.128 0.000 2.303 74 R HA -0.052 4.288 4.340 0.000 0.000 0.225 74 R C 1.466 177.707 176.300 -0.099 0.000 1.114 74 R CA 1.326 57.251 56.100 -0.292 0.000 1.007 74 R CB -0.490 29.372 30.300 -0.731 0.000 0.861 74 R HN 0.628 nan 8.270 nan 0.000 0.471 75 I N -0.266 120.304 120.570 0.001 0.000 2.927 75 I HA -0.100 4.071 4.170 0.000 0.000 0.268 75 I C 1.173 177.336 176.117 0.076 0.000 1.153 75 I CA 0.185 61.543 61.300 0.097 0.000 1.459 75 I CB -0.001 38.035 38.000 0.061 0.000 1.149 75 I HN 0.041 nan 8.210 nan 0.000 0.443 76 L N 1.601 122.856 121.223 0.053 0.000 2.749 76 L HA 0.075 4.415 4.340 0.000 0.000 0.245 76 L C 1.794 178.703 176.870 0.065 0.000 1.156 76 L CA 1.193 56.073 54.840 0.066 0.000 0.890 76 L CB -1.941 40.176 42.059 0.098 0.000 1.036 76 L HN 0.523 nan 8.230 nan 0.000 0.441 77 G N -0.838 108.006 108.800 0.073 0.000 2.196 77 G HA2 -0.374 3.586 3.960 0.000 0.000 0.268 77 G HA3 -0.374 3.586 3.960 0.000 0.000 0.268 77 G C 1.291 176.221 174.900 0.051 0.000 0.975 77 G CA 0.934 46.080 45.100 0.076 0.000 0.648 77 G HN 0.431 nan 8.290 nan 0.000 0.538 78 L N -0.459 120.788 121.223 0.040 0.000 1.948 78 L HA 0.165 4.505 4.340 0.000 0.000 0.212 78 L C 2.099 178.974 176.870 0.008 0.000 1.074 78 L CA 0.946 55.801 54.840 0.025 0.000 0.753 78 L CB -0.605 41.472 42.059 0.031 0.000 0.888 78 L HN 0.210 nan 8.230 nan 0.000 0.432 79 L N 0.058 121.273 121.223 -0.013 0.000 2.452 79 L HA 0.165 4.505 4.340 0.000 0.000 0.267 79 L C -2.077 174.761 176.870 -0.055 0.000 1.188 79 L CA -1.802 53.013 54.840 -0.042 0.000 0.821 79 L CB 0.113 42.131 42.059 -0.068 0.000 1.102 79 L HN -0.081 nan 8.230 nan 0.000 0.470 80 P HA 0.126 nan 4.420 nan 0.000 0.278 80 P C -0.158 177.110 177.300 -0.053 0.000 1.238 80 P CA -0.156 62.945 63.100 0.001 0.000 0.794 80 P CB 0.581 32.289 31.700 0.014 0.000 0.955 81 F N -0.089 119.869 119.950 0.013 0.000 2.387 81 F HA 0.095 4.622 4.527 0.000 0.000 0.294 81 F C 0.865 176.672 175.800 0.011 0.000 1.093 81 F CA 1.321 59.328 58.000 0.013 0.000 1.420 81 F CB 0.618 39.624 39.000 0.010 0.000 1.086 81 F HN 0.206 nan 8.300 nan 0.000 0.531 82 T N -0.601 114.069 114.554 0.193 0.000 2.977 82 T HA 0.221 4.571 4.350 0.000 0.000 0.345 82 T C -1.630 173.114 174.700 0.073 0.000 1.562 82 T CA -0.918 61.249 62.100 0.111 0.000 1.090 82 T CB 2.013 70.945 68.868 0.106 0.000 1.383 82 T HN 0.157 nan 8.240 nan 0.000 0.484 83 E N 2.242 122.471 120.200 0.048 0.000 2.234 83 E HA 0.508 4.858 4.350 0.000 0.000 0.266 83 E C -0.568 176.048 176.600 0.027 0.000 0.877 83 E CA -1.154 55.266 56.400 0.033 0.000 0.758 83 E CB 1.448 31.162 29.700 0.023 0.000 1.170 83 E HN 0.559 nan 8.360 nan 0.000 0.415 84 K N 3.161 123.575 120.400 0.022 0.000 2.448 84 K HA 0.084 4.404 4.320 0.000 0.000 0.278 84 K C 0.068 176.677 176.600 0.014 0.000 1.009 84 K CA -0.646 55.651 56.287 0.018 0.000 0.995 84 K CB 0.514 33.023 32.500 0.014 0.000 0.917 84 K HN 0.513 nan 8.250 nan 0.000 0.481 85 L N 4.320 125.551 121.223 0.013 0.000 2.410 85 L HA -0.002 4.338 4.340 0.000 0.000 0.273 85 L C 0.396 177.270 176.870 0.007 0.000 1.152 85 L CA -0.127 54.719 54.840 0.010 0.000 0.855 85 L CB 0.827 42.892 42.059 0.010 0.000 1.129 85 L HN 0.657 nan 8.230 nan 0.000 0.463 86 V N 3.056 122.974 119.914 0.006 0.000 4.224 86 V HA 0.304 4.424 4.120 0.000 0.000 0.263 86 V C 1.134 177.230 176.094 0.004 0.000 0.901 86 V CA -0.427 61.876 62.300 0.004 0.000 0.760 86 V CB -0.481 31.343 31.823 0.002 0.000 1.135 86 V HN 1.073 nan 8.190 nan 0.000 0.360 87 R N 2.245 122.747 120.500 0.002 0.000 2.619 87 R HA 0.117 4.457 4.340 0.000 0.000 0.268 87 R C -0.407 175.894 176.300 0.003 0.000 0.990 87 R CA 0.935 57.036 56.100 0.002 0.000 1.092 87 R CB -0.422 29.879 30.300 0.001 0.000 0.935 87 R HN 1.136 nan 8.270 nan 0.000 0.415 88 K N 0.000 120.402 120.400 0.003 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.289 56.287 0.003 0.000 0.838 88 K CB 0.000 32.502 32.500 0.004 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543