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 3mts_1_A DATA FIRST_RESID 43 DATA SEQUENCE GEVEYLCDYK KIREQEYYLV KWRGYPDSES TWEPRQNLKC VRILKQFHKD DATA SEQUENCE LERELLRRHH RS 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 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 43 G C 0.000 175.037 174.900 0.229 0.000 0.946 43 G CA 0.000 45.104 45.100 0.006 0.000 0.502 44 E N 1.677 122.065 120.200 0.314 0.000 2.199 44 E HA 0.531 4.881 4.350 0.000 0.000 0.265 44 E C -0.484 176.267 176.600 0.252 0.000 0.882 44 E CA -0.707 55.838 56.400 0.241 0.000 0.759 44 E CB 2.101 31.881 29.700 0.134 0.000 1.148 44 E HN 0.290 nan 8.360 nan 0.000 0.412 45 V N 5.037 124.984 119.914 0.055 0.000 2.470 45 V HA -0.013 4.107 4.120 0.000 0.000 0.276 45 V C 1.343 177.357 176.094 -0.134 0.000 1.040 45 V CA 0.415 62.584 62.300 -0.220 0.000 1.008 45 V CB 1.083 32.711 31.823 -0.325 0.000 0.990 45 V HN 0.887 nan 8.190 nan 0.000 0.477 46 E N 3.910 123.999 120.200 -0.185 0.000 2.051 46 E HA 0.003 4.353 4.350 0.000 0.000 0.189 46 E C -0.261 176.334 176.600 -0.008 0.000 0.979 46 E CA 0.971 57.319 56.400 -0.086 0.000 0.803 46 E CB 0.398 30.047 29.700 -0.086 0.000 0.761 46 E HN 0.828 nan 8.360 nan 0.000 0.451 47 Y N -2.678 117.525 120.300 -0.161 0.000 2.677 47 Y HA 0.450 5.000 4.550 0.000 0.000 0.334 47 Y C -1.467 174.283 175.900 -0.250 0.000 1.196 47 Y CA -1.347 56.658 58.100 -0.159 0.000 1.059 47 Y CB 0.659 39.068 38.460 -0.085 0.000 1.315 47 Y HN -0.293 nan 8.280 nan 0.000 0.455 48 L N 1.577 122.777 121.223 -0.039 0.000 2.309 48 L HA 0.445 4.786 4.340 0.000 0.000 0.282 48 L C -0.225 176.619 176.870 -0.042 0.000 1.036 48 L CA -0.688 53.993 54.840 -0.265 0.000 0.806 48 L CB 1.588 43.264 42.059 -0.640 0.000 1.220 48 L HN 1.022 nan 8.230 nan 0.000 0.429 49 C N 0.160 119.390 119.300 -0.117 0.000 3.019 49 C HA 0.309 4.769 4.460 0.000 0.000 0.295 49 C C 0.450 175.503 174.990 0.104 0.000 1.256 49 C CA 0.097 59.138 59.018 0.038 0.000 1.706 49 C CB -0.452 27.254 27.740 -0.056 0.000 2.153 49 C HN 0.891 nan 8.230 nan 0.000 0.618 50 D N -2.390 118.031 120.400 0.033 0.000 2.807 50 D HA 0.305 4.945 4.640 0.000 0.000 0.279 50 D C -1.980 174.505 176.300 0.308 0.000 1.247 50 D CA -0.276 53.870 54.000 0.243 0.000 0.749 50 D CB 0.936 41.806 40.800 0.117 0.000 1.264 50 D HN 0.053 nan 8.370 nan 0.000 0.421 51 Y N 0.883 121.393 120.300 0.351 0.000 2.479 51 Y HA 0.541 5.091 4.550 -0.000 0.000 0.338 51 Y C -1.406 174.620 175.900 0.209 0.000 1.055 51 Y CA -0.572 57.640 58.100 0.186 0.000 1.023 51 Y CB 1.181 39.786 38.460 0.241 0.000 1.287 51 Y HN 0.504 nan 8.280 nan 0.000 0.447 52 K N 4.064 124.141 120.400 -0.538 0.000 2.536 52 K HA 0.591 4.911 4.320 0.000 0.000 0.269 52 K C -2.047 174.160 176.600 -0.654 0.000 0.965 52 K CA -1.281 54.670 56.287 -0.560 0.000 0.860 52 K CB 2.676 34.934 32.500 -0.402 0.000 1.423 52 K HN 0.567 nan 8.250 nan 0.000 0.438 53 K N 2.703 122.853 120.400 -0.416 0.000 2.604 53 K HA 0.376 4.696 4.320 0.000 0.000 0.247 53 K C -1.536 174.994 176.600 -0.117 0.000 0.956 53 K CA -0.605 55.528 56.287 -0.257 0.000 0.896 53 K CB 0.772 33.149 32.500 -0.205 0.000 1.131 53 K HN 0.676 nan 8.250 nan 0.000 0.440 54 I N 2.387 122.942 120.570 -0.024 0.000 2.439 54 I HA 0.389 4.559 4.170 0.000 0.000 0.285 54 I C 0.784 176.916 176.117 0.026 0.000 1.021 54 I CA -0.535 60.764 61.300 -0.003 0.000 1.091 54 I CB 1.799 39.789 38.000 -0.016 0.000 1.242 54 I HN 0.604 nan 8.210 nan 0.000 0.439 55 R N 3.278 123.775 120.500 -0.005 0.000 2.287 55 R HA 0.375 4.715 4.340 0.000 0.000 0.197 55 R C 1.513 177.800 176.300 -0.021 0.000 0.900 55 R CA 1.018 57.106 56.100 -0.020 0.000 1.052 55 R CB -0.713 29.578 30.300 -0.016 0.000 1.117 55 R HN 0.753 nan 8.270 nan 0.000 0.568 56 E N 0.200 120.387 120.200 -0.020 0.000 2.307 56 E HA 0.135 4.485 4.350 0.000 0.000 0.195 56 E C 1.087 177.661 176.600 -0.044 0.000 0.975 56 E CA 0.553 56.940 56.400 -0.022 0.000 0.878 56 E CB 0.059 29.750 29.700 -0.015 0.000 0.845 56 E HN 0.632 nan 8.360 nan 0.000 0.488 57 Q N 1.132 120.886 119.800 -0.076 0.000 2.279 57 Q HA 0.308 4.648 4.340 0.000 0.000 0.256 57 Q C -0.869 174.971 176.000 -0.267 0.000 0.937 57 Q CA -0.125 55.571 55.803 -0.179 0.000 0.933 57 Q CB 0.928 29.528 28.738 -0.230 0.000 1.189 57 Q HN 0.452 nan 8.270 nan 0.000 0.417 58 E N 3.066 123.119 120.200 -0.246 0.000 2.249 58 E HA 0.301 4.651 4.350 0.000 0.000 0.280 58 E C -1.152 175.226 176.600 -0.369 0.000 1.016 58 E CA -0.357 55.910 56.400 -0.222 0.000 0.830 58 E CB 0.887 30.649 29.700 0.104 0.000 1.081 58 E HN 0.511 nan 8.360 nan 0.000 0.395 59 Y N 1.030 121.216 120.300 -0.189 0.000 2.499 59 Y HA 0.399 4.950 4.550 0.000 0.000 0.347 59 Y C -0.986 174.894 175.900 -0.033 0.000 0.987 59 Y CA -0.810 57.297 58.100 0.011 0.000 1.044 59 Y CB 1.361 39.832 38.460 0.018 0.000 1.245 59 Y HN 0.446 nan 8.280 nan 0.000 0.461 60 Y N 2.167 122.752 120.300 0.475 0.000 2.391 60 Y HA 0.443 4.993 4.550 -0.000 0.000 0.341 60 Y C -0.872 174.951 175.900 -0.128 0.000 0.965 60 Y CA -1.087 57.111 58.100 0.163 0.000 1.067 60 Y CB 1.723 40.145 38.460 -0.063 0.000 1.199 60 Y HN 0.422 nan 8.280 nan 0.000 0.450 61 L N 4.814 125.730 121.223 -0.511 0.000 2.325 61 L HA 0.461 4.801 4.340 0.000 0.000 0.284 61 L C -0.951 175.573 176.870 -0.577 0.000 1.089 61 L CA -0.230 54.033 54.840 -0.961 0.000 0.836 61 L CB 0.095 41.292 42.059 -1.437 0.000 1.184 61 L HN 0.428 nan 8.230 nan 0.000 0.444 62 V N 5.428 124.990 119.914 -0.587 0.000 2.370 62 V HA 0.337 4.457 4.120 0.000 0.000 0.283 62 V C 0.038 175.594 176.094 -0.897 0.000 1.023 62 V CA -0.884 60.942 62.300 -0.789 0.000 0.857 62 V CB 1.343 32.500 31.823 -1.110 0.000 0.985 62 V HN 0.737 nan 8.190 nan 0.000 0.443 63 K N 5.495 125.389 120.400 -0.844 0.000 2.284 63 K HA 0.241 4.561 4.320 0.000 0.000 0.287 63 K C -0.974 175.198 176.600 -0.713 0.000 1.081 63 K CA -0.128 55.681 56.287 -0.798 0.000 0.910 63 K CB 0.224 32.026 32.500 -1.163 0.000 1.088 63 K HN 0.525 nan 8.250 nan 0.000 0.478 64 W N 4.297 125.427 121.300 -0.285 0.000 2.272 64 W HA 0.286 4.946 4.660 0.000 0.000 0.318 64 W C 0.669 177.177 176.519 -0.018 0.000 1.255 64 W CA -0.795 56.453 57.345 -0.162 0.000 1.200 64 W CB 0.589 29.904 29.460 -0.242 0.000 1.170 64 W HN 0.479 nan 8.180 nan 0.000 0.549 65 R N 2.107 122.752 120.500 0.241 0.000 2.504 65 R HA 0.233 4.573 4.340 0.000 0.000 0.291 65 R C 1.266 177.717 176.300 0.252 0.000 0.974 65 R CA 1.602 57.813 56.100 0.185 0.000 1.077 65 R CB -0.192 30.194 30.300 0.142 0.000 0.926 65 R HN 0.920 nan 8.270 nan 0.000 0.407 66 G N 2.472 111.369 108.800 0.161 0.000 2.176 66 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 66 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 66 G C -0.585 174.309 174.900 -0.011 0.000 0.979 66 G CA 0.234 45.373 45.100 0.066 0.000 0.641 66 G HN 0.604 nan 8.290 nan 0.000 0.530 67 Y N 0.512 120.848 120.300 0.060 0.000 2.468 67 Y HA 0.574 5.125 4.550 0.000 0.000 0.342 67 Y C -1.948 173.973 175.900 0.035 0.000 1.021 67 Y CA -2.408 55.725 58.100 0.055 0.000 1.079 67 Y CB 1.869 40.394 38.460 0.107 0.000 1.226 67 Y HN -0.038 nan 8.280 nan 0.000 0.460 68 P HA 0.114 nan 4.420 nan 0.000 0.272 68 P C 0.598 177.959 177.300 0.103 0.000 1.240 68 P CA 0.698 63.864 63.100 0.109 0.000 0.791 68 P CB 0.423 32.171 31.700 0.080 0.000 0.978 69 D N 0.273 120.721 120.400 0.081 0.000 2.149 69 D HA -0.230 4.410 4.640 0.000 0.000 0.194 69 D C 1.765 178.085 176.300 0.033 0.000 1.001 69 D CA 2.234 56.270 54.000 0.061 0.000 0.849 69 D CB -1.051 39.818 40.800 0.115 0.000 0.939 69 D HN 0.495 nan 8.370 nan 0.000 0.449 70 S N -0.534 115.195 115.700 0.050 0.000 2.555 70 S HA -0.047 4.423 4.470 0.000 0.000 0.230 70 S C 1.086 175.714 174.600 0.047 0.000 0.978 70 S CA 1.202 59.426 58.200 0.040 0.000 0.934 70 S CB 0.096 63.323 63.200 0.046 0.000 0.766 70 S HN 0.472 nan 8.310 nan 0.000 0.533 71 E N 2.460 122.707 120.200 0.079 0.000 2.419 71 E HA 0.167 4.517 4.350 0.000 0.000 0.190 71 E C 0.424 177.050 176.600 0.044 0.000 1.040 71 E CA 0.042 56.511 56.400 0.114 0.000 0.900 71 E CB 0.277 30.149 29.700 0.286 0.000 1.054 71 E HN 0.751 nan 8.360 nan 0.000 0.462 72 S N 0.923 116.596 115.700 -0.045 0.000 2.568 72 S HA 0.267 4.737 4.470 0.000 0.000 0.282 72 S C 0.559 175.072 174.600 -0.146 0.000 1.338 72 S CA -0.423 57.676 58.200 -0.168 0.000 1.045 72 S CB 0.902 63.933 63.200 -0.283 0.000 0.873 72 S HN 0.147 nan 8.310 nan 0.000 0.516 73 T N -0.555 113.919 114.554 -0.132 0.000 2.906 73 T HA 0.545 4.895 4.350 0.000 0.000 0.295 73 T C -0.983 173.660 174.700 -0.095 0.000 1.061 73 T CA -0.992 61.090 62.100 -0.031 0.000 1.000 73 T CB 0.434 69.404 68.868 0.170 0.000 1.103 73 T HN 0.743 nan 8.240 nan 0.000 0.486 74 W N 1.572 122.889 121.300 0.030 0.000 2.266 74 W HA 0.489 5.149 4.660 0.000 0.000 0.317 74 W C 0.489 177.093 176.519 0.141 0.000 1.310 74 W CA -0.130 57.235 57.345 0.033 0.000 1.207 74 W CB 0.653 30.062 29.460 -0.086 0.000 1.199 74 W HN 0.511 nan 8.180 nan 0.000 0.544 75 E N 4.787 125.276 120.200 0.481 0.000 2.275 75 E HA 0.280 4.630 4.350 0.000 0.000 0.270 75 E C -2.460 174.431 176.600 0.485 0.000 0.882 75 E CA -2.154 54.505 56.400 0.433 0.000 0.758 75 E CB 1.831 31.712 29.700 0.301 0.000 1.195 75 E HN 0.054 nan 8.360 nan 0.000 0.419 76 P HA 0.112 nan 4.420 nan 0.000 0.271 76 P C 0.688 178.066 177.300 0.130 0.000 1.218 76 P CA -0.270 62.854 63.100 0.041 0.000 0.780 76 P CB 1.274 32.942 31.700 -0.053 0.000 0.901 77 R N 3.521 124.106 120.500 0.143 0.000 2.140 77 R HA -0.258 4.082 4.340 0.000 0.000 0.250 77 R C 1.945 178.300 176.300 0.091 0.000 1.150 77 R CA 2.472 58.697 56.100 0.208 0.000 0.966 77 R CB -1.414 29.033 30.300 0.244 0.000 0.869 77 R HN 0.485 nan 8.270 nan 0.000 0.445 78 Q N -0.314 119.521 119.800 0.057 0.000 2.364 78 Q HA 0.016 4.356 4.340 0.000 0.000 0.207 78 Q C 1.334 177.365 176.000 0.053 0.000 0.970 78 Q CA 1.312 57.141 55.803 0.043 0.000 0.888 78 Q CB -0.182 28.573 28.738 0.029 0.000 0.951 78 Q HN 0.364 nan 8.270 nan 0.000 0.469 79 N N -0.001 118.746 118.700 0.079 0.000 2.396 79 N HA 0.019 4.759 4.740 0.000 0.000 0.180 79 N C -0.382 175.185 175.510 0.095 0.000 1.028 79 N CA 0.641 53.752 53.050 0.101 0.000 0.893 79 N CB 0.183 38.764 38.487 0.156 0.000 0.967 79 N HN 0.268 nan 8.380 nan 0.000 0.440 80 L N 0.512 121.766 121.223 0.051 0.000 2.317 80 L HA 0.359 4.699 4.340 0.000 0.000 0.281 80 L C 1.165 178.025 176.870 -0.017 0.000 1.024 80 L CA -0.584 54.258 54.840 0.002 0.000 0.810 80 L CB 1.896 43.895 42.059 -0.100 0.000 1.240 80 L HN 0.057 nan 8.230 nan 0.000 0.427 81 K N 0.054 120.447 120.400 -0.011 0.000 2.360 81 K HA 0.113 4.433 4.320 0.000 0.000 0.196 81 K C 0.598 177.179 176.600 -0.031 0.000 1.049 81 K CA -0.105 56.176 56.287 -0.010 0.000 1.049 81 K CB 0.154 32.661 32.500 0.012 0.000 0.881 81 K HN 0.654 nan 8.250 nan 0.000 0.542 82 C N 2.119 121.382 119.300 -0.061 0.000 2.896 82 C HA 0.302 4.762 4.460 0.000 0.000 0.499 82 C C 1.821 176.767 174.990 -0.073 0.000 1.022 82 C CA -1.082 57.895 59.018 -0.068 0.000 1.127 82 C CB -1.562 26.117 27.740 -0.101 0.000 1.452 82 C HN 0.357 nan 8.230 nan 0.000 0.580 83 V N 0.653 120.542 119.914 -0.042 0.000 2.427 83 V HA -0.150 3.970 4.120 0.000 0.000 0.248 83 V C 2.706 178.793 176.094 -0.013 0.000 1.051 83 V CA 1.356 63.638 62.300 -0.029 0.000 1.048 83 V CB -0.857 30.957 31.823 -0.014 0.000 0.666 83 V HN 0.750 nan 8.190 nan 0.000 0.456 84 R N -0.243 120.251 120.500 -0.009 0.000 2.081 84 R HA -0.000 4.340 4.340 0.000 0.000 0.235 84 R C 2.351 178.658 176.300 0.011 0.000 1.131 84 R CA 1.762 57.864 56.100 0.004 0.000 0.960 84 R CB -0.419 29.883 30.300 0.004 0.000 0.856 84 R HN 0.400 nan 8.270 nan 0.000 0.436 85 I N 1.030 121.596 120.570 -0.006 0.000 2.226 85 I HA -0.224 3.946 4.170 0.000 0.000 0.245 85 I C 2.247 178.371 176.117 0.013 0.000 1.100 85 I CA 1.331 62.629 61.300 -0.003 0.000 1.374 85 I CB -0.849 37.123 38.000 -0.047 0.000 1.057 85 I HN 0.179 nan 8.210 nan 0.000 0.413 86 L N 0.187 121.392 121.223 -0.030 0.000 2.046 86 L HA -0.238 4.102 4.340 0.000 0.000 0.208 86 L C 2.556 179.537 176.870 0.184 0.000 1.077 86 L CA 1.350 56.195 54.840 0.008 0.000 0.747 86 L CB -0.498 41.519 42.059 -0.069 0.000 0.896 86 L HN 0.135 nan 8.230 nan 0.000 0.432 87 K N 0.103 120.573 120.400 0.116 0.000 2.002 87 K HA -0.265 4.055 4.320 0.000 0.000 0.209 87 K C 2.157 178.822 176.600 0.109 0.000 1.048 87 K CA 1.709 58.064 56.287 0.114 0.000 0.930 87 K CB -0.305 32.228 32.500 0.055 0.000 0.714 87 K HN 0.045 nan 8.250 nan 0.000 0.438 88 Q N -0.305 119.544 119.800 0.081 0.000 2.096 88 Q HA -0.157 4.184 4.340 0.000 0.000 0.204 88 Q C 1.943 177.983 176.000 0.067 0.000 0.982 88 Q CA 2.092 57.931 55.803 0.060 0.000 0.850 88 Q CB -0.604 28.163 28.738 0.050 0.000 0.901 88 Q HN 0.441 nan 8.270 nan 0.000 0.422 89 F N -0.110 119.812 119.950 -0.046 0.000 2.102 89 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 89 F C 2.128 177.848 175.800 -0.133 0.000 1.105 89 F CA 2.052 59.994 58.000 -0.097 0.000 1.239 89 F CB -0.396 38.520 39.000 -0.141 0.000 0.991 89 F HN 0.249 nan 8.300 nan 0.000 0.474 90 H N 0.516 119.585 119.070 -0.001 0.000 2.357 90 H HA -0.081 4.476 4.556 0.001 0.000 0.301 90 H C 2.195 177.423 175.328 -0.167 0.000 1.082 90 H CA 1.468 57.433 56.048 -0.138 0.000 1.342 90 H CB -0.117 29.634 29.762 -0.018 0.000 1.389 90 H HN 0.187 nan 8.280 nan 0.000 0.511 91 K N 0.852 121.258 120.400 0.009 0.000 2.026 91 K HA -0.109 4.211 4.320 0.000 0.000 0.208 91 K C 1.747 178.301 176.600 -0.076 0.000 1.048 91 K CA 0.895 57.168 56.287 -0.022 0.000 0.929 91 K CB -0.408 32.089 32.500 -0.005 0.000 0.713 91 K HN 0.337 nan 8.250 nan 0.000 0.439 92 D N 0.972 121.298 120.400 -0.123 0.000 2.092 92 D HA -0.172 4.468 4.640 0.000 0.000 0.193 92 D C 1.991 178.176 176.300 -0.192 0.000 0.994 92 D CA 0.825 54.736 54.000 -0.147 0.000 0.828 92 D CB -0.323 40.380 40.800 -0.161 0.000 0.963 92 D HN 0.035 nan 8.370 nan 0.000 0.450 93 L N 1.246 122.266 121.223 -0.339 0.000 2.017 93 L HA -0.138 4.202 4.340 0.000 0.000 0.208 93 L C 2.159 178.946 176.870 -0.137 0.000 1.073 93 L CA 1.849 56.511 54.840 -0.298 0.000 0.745 93 L CB -0.598 41.162 42.059 -0.497 0.000 0.894 93 L HN 0.011 nan 8.230 nan 0.000 0.432 94 E N -0.433 119.707 120.200 -0.101 0.000 2.086 94 E HA -0.318 4.032 4.350 0.000 0.000 0.200 94 E C 2.340 178.919 176.600 -0.035 0.000 1.012 94 E CA 1.713 58.084 56.400 -0.049 0.000 0.812 94 E CB -0.149 29.532 29.700 -0.033 0.000 0.743 94 E HN 0.499 nan 8.360 nan 0.000 0.453 95 R N -0.416 120.063 120.500 -0.035 0.000 2.091 95 R HA -0.186 4.154 4.340 0.000 0.000 0.238 95 R C 2.700 179.004 176.300 0.006 0.000 1.136 95 R CA 1.845 57.941 56.100 -0.007 0.000 0.959 95 R CB -0.475 29.817 30.300 -0.013 0.000 0.856 95 R HN 0.361 nan 8.270 nan 0.000 0.437 96 E N 1.333 121.522 120.200 -0.018 0.000 2.047 96 E HA -0.112 4.238 4.350 0.000 0.000 0.191 96 E C 1.999 178.609 176.600 0.017 0.000 0.987 96 E CA 1.217 57.615 56.400 -0.004 0.000 0.799 96 E CB -0.780 28.905 29.700 -0.025 0.000 0.752 96 E HN 0.328 nan 8.360 nan 0.000 0.449 97 L N -0.184 121.041 121.223 0.004 0.000 2.083 97 L HA -0.109 4.231 4.340 0.000 0.000 0.209 97 L C 2.935 179.822 176.870 0.028 0.000 1.083 97 L CA 1.051 55.900 54.840 0.015 0.000 0.752 97 L CB -0.441 41.618 42.059 -0.000 0.000 0.899 97 L HN 0.276 nan 8.230 nan 0.000 0.433 98 L N -0.728 120.509 121.223 0.023 0.000 1.994 98 L HA -0.199 4.141 4.340 0.000 0.000 0.208 98 L C 2.918 179.895 176.870 0.179 0.000 1.071 98 L CA 1.239 56.108 54.840 0.048 0.000 0.745 98 L CB -0.521 41.584 42.059 0.077 0.000 0.892 98 L HN 0.205 nan 8.230 nan 0.000 0.431 99 R N -0.038 120.570 120.500 0.181 0.000 2.112 99 R HA -0.286 4.054 4.340 0.000 0.000 0.242 99 R C 2.652 179.040 176.300 0.146 0.000 1.137 99 R CA 2.478 58.687 56.100 0.181 0.000 0.944 99 R CB -0.614 29.739 30.300 0.090 0.000 0.857 99 R HN 0.389 nan 8.270 nan 0.000 0.435 100 R N 0.498 121.055 120.500 0.095 0.000 2.120 100 R HA -0.196 4.144 4.340 0.000 0.000 0.234 100 R C 1.816 178.158 176.300 0.070 0.000 1.123 100 R CA 2.224 58.366 56.100 0.071 0.000 0.975 100 R CB -1.702 28.631 30.300 0.055 0.000 0.866 100 R HN 0.619 nan 8.270 nan 0.000 0.446 101 H N -0.590 118.445 119.070 -0.057 0.000 2.389 101 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 101 H C 1.989 177.230 175.328 -0.145 0.000 1.081 101 H CA 2.122 58.092 56.048 -0.131 0.000 1.345 101 H CB -0.154 29.480 29.762 -0.214 0.000 1.393 101 H HN 0.755 nan 8.280 nan 0.000 0.520 102 H N -0.989 118.073 119.070 -0.013 0.000 2.357 102 H HA -0.015 4.541 4.556 0.000 0.000 0.301 102 H C 2.606 177.890 175.328 -0.073 0.000 1.082 102 H CA 1.833 57.840 56.048 -0.068 0.000 1.342 102 H CB 0.024 29.791 29.762 0.008 0.000 1.389 102 H HN 0.405 nan 8.280 nan 0.000 0.511 103 R N 1.220 121.765 120.500 0.075 0.000 2.134 103 R HA -0.133 4.207 4.340 0.000 0.000 0.248 103 R C 1.677 177.970 176.300 -0.012 0.000 1.143 103 R CA 1.739 57.857 56.100 0.029 0.000 0.957 103 R CB -1.392 28.924 30.300 0.027 0.000 0.867 103 R HN 0.302 nan 8.270 nan 0.000 0.441 104 S N 0.000 115.668 115.700 -0.053 0.000 0.000 104 S HA 0.000 4.470 4.470 0.000 0.000 0.000 104 S CA 0.000 58.156 58.200 -0.074 0.000 0.000 104 S CB 0.000 63.152 63.200 -0.080 0.000 0.000 104 S HN 0.000 nan 8.310 nan 0.000 0.000