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 2qd0_1_A DATA FIRST_RESID 43 DATA SEQUENCE AMINLHIQKD NPKIVHAFDM EDLGDKAVYC RCWRSKKFPF CDGAHTKHNE DATA SEQUENCE ETGDNVGPLI IKKK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 43 A C 0.000 177.544 177.584 -0.067 0.000 1.274 43 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 43 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 44 M N 2.243 121.789 119.600 -0.090 0.000 2.226 44 M HA 0.301 4.809 4.480 0.046 0.000 0.324 44 M C 0.986 177.198 176.300 -0.146 0.000 1.112 44 M CA 0.395 55.613 55.300 -0.136 0.000 1.176 44 M CB 0.612 33.115 32.600 -0.160 0.000 1.430 44 M HN 0.730 nan 8.290 nan 0.000 0.462 45 I N 0.490 120.930 120.570 -0.217 0.000 2.556 45 I HA -0.060 4.138 4.170 0.046 0.000 0.251 45 I C 0.884 176.826 176.117 -0.292 0.000 1.105 45 I CA 0.425 61.586 61.300 -0.232 0.000 1.436 45 I CB 0.044 37.861 38.000 -0.305 0.000 1.139 45 I HN 0.669 nan 8.210 nan 0.000 0.438 46 N N 0.933 119.358 118.700 -0.458 0.000 2.419 46 N HA 0.147 4.915 4.740 0.046 0.000 0.264 46 N C 0.139 175.484 175.510 -0.274 0.000 1.031 46 N CA 0.032 52.848 53.050 -0.389 0.000 0.951 46 N CB 1.335 39.421 38.487 -0.669 0.000 1.101 46 N HN -0.067 nan 8.380 nan 0.000 0.488 47 L N 2.945 124.020 121.223 -0.248 0.000 2.316 47 L HA 0.243 4.611 4.340 0.046 0.000 0.207 47 L C 0.748 177.283 176.870 -0.557 0.000 1.070 47 L CA 1.324 55.887 54.840 -0.461 0.000 0.820 47 L CB -0.594 41.104 42.059 -0.601 0.000 0.992 47 L HN 0.764 nan 8.230 nan 0.000 0.466 48 H N -2.850 116.209 119.070 -0.018 0.000 3.680 48 H HA 0.362 4.938 4.556 0.034 0.000 0.260 48 H C 0.059 175.391 175.328 0.007 0.000 1.183 48 H CA -0.434 55.612 56.048 -0.002 0.000 1.159 48 H CB 1.127 30.896 29.762 0.012 0.000 1.567 48 H HN -0.028 nan 8.280 nan 0.000 0.648 49 I N 2.234 122.859 120.570 0.091 0.000 2.416 49 I HA -0.025 4.173 4.170 0.046 0.000 0.288 49 I C 0.439 176.608 176.117 0.088 0.000 1.051 49 I CA 0.105 61.456 61.300 0.085 0.000 1.375 49 I CB 1.003 39.008 38.000 0.008 0.000 1.407 49 I HN 0.304 nan 8.210 nan 0.000 0.516 50 Q N 4.926 124.789 119.800 0.105 0.000 2.426 50 Q HA -0.213 4.154 4.340 0.046 0.000 0.359 50 Q C 0.456 176.490 176.000 0.058 0.000 1.381 50 Q CA 0.351 56.211 55.803 0.096 0.000 1.060 50 Q CB -0.044 28.775 28.738 0.135 0.000 1.253 50 Q HN 0.539 nan 8.270 nan 0.000 0.363 51 K N 0.345 120.770 120.400 0.041 0.000 2.439 51 K HA -0.071 4.277 4.320 0.046 0.000 0.197 51 K C 0.521 177.125 176.600 0.006 0.000 1.041 51 K CA 0.746 57.039 56.287 0.010 0.000 0.970 51 K CB 0.314 32.818 32.500 0.007 0.000 0.773 51 K HN 0.457 nan 8.250 nan 0.000 0.479 52 D N 0.487 120.898 120.400 0.018 0.000 2.355 52 D HA -0.075 4.593 4.640 0.046 0.000 0.218 52 D C 0.382 176.686 176.300 0.007 0.000 1.004 52 D CA 0.345 54.351 54.000 0.011 0.000 0.880 52 D CB -0.035 40.775 40.800 0.017 0.000 0.911 52 D HN 0.016 nan 8.370 nan 0.000 0.528 53 N N 1.641 120.348 118.700 0.012 0.000 2.426 53 N HA 0.080 4.847 4.740 0.046 0.000 0.257 53 N C -1.777 173.729 175.510 -0.007 0.000 1.002 53 N CA -1.740 51.314 53.050 0.008 0.000 0.942 53 N CB 1.964 40.466 38.487 0.026 0.000 1.112 53 N HN -0.168 nan 8.380 nan 0.000 0.499 54 P HA -0.007 nan 4.420 nan 0.000 0.233 54 P C -0.530 176.750 177.300 -0.033 0.000 1.167 54 P CA 0.852 63.936 63.100 -0.027 0.000 0.770 54 P CB 0.426 32.111 31.700 -0.024 0.000 0.837 55 K N 0.415 120.804 120.400 -0.019 0.000 2.690 55 K HA 0.312 4.660 4.320 0.046 0.000 0.264 55 K C -1.191 175.423 176.600 0.023 0.000 1.040 55 K CA -0.525 55.755 56.287 -0.012 0.000 0.946 55 K CB 1.005 33.496 32.500 -0.015 0.000 1.268 55 K HN -0.171 nan 8.250 nan 0.000 0.473 56 I N 4.736 125.359 120.570 0.088 0.000 2.337 56 I HA 0.235 4.433 4.170 0.046 0.000 0.291 56 I C -0.443 175.798 176.117 0.207 0.000 1.046 56 I CA -0.755 60.651 61.300 0.177 0.000 1.324 56 I CB 1.255 39.507 38.000 0.421 0.000 1.409 56 I HN 0.185 nan 8.210 nan 0.000 0.494 57 V N 5.770 125.681 119.914 -0.004 0.000 2.709 57 V HA 0.402 4.550 4.120 0.046 0.000 0.308 57 V C -0.802 175.132 176.094 -0.268 0.000 1.062 57 V CA -0.789 61.501 62.300 -0.017 0.000 0.901 57 V CB 2.072 33.870 31.823 -0.041 0.000 1.003 57 V HN 0.601 nan 8.190 nan 0.000 0.425 58 H N 1.620 120.632 119.070 -0.098 0.000 2.569 58 H HA 0.870 5.455 4.556 0.049 0.000 0.357 58 H C -0.126 174.989 175.328 -0.355 0.000 1.153 58 H CA -0.060 55.823 56.048 -0.275 0.000 1.193 58 H CB 1.986 31.581 29.762 -0.280 0.000 1.602 58 H HN 0.961 nan 8.280 nan 0.000 0.523 59 A N 2.989 125.528 122.820 -0.469 0.000 2.381 59 A HA 0.650 4.997 4.320 0.046 0.000 0.299 59 A C -1.630 175.611 177.584 -0.571 0.000 1.049 59 A CA -0.541 51.278 52.037 -0.363 0.000 0.715 59 A CB 0.560 19.439 19.000 -0.202 0.000 1.222 59 A HN 0.506 nan 8.150 nan 0.000 0.428 60 F N 0.927 120.865 119.950 -0.021 0.000 2.563 60 F HA 0.446 5.000 4.527 0.044 0.000 0.316 60 F C -0.352 175.463 175.800 0.025 0.000 1.076 60 F CA -0.616 57.401 58.000 0.028 0.000 0.921 60 F CB 2.135 41.183 39.000 0.080 0.000 1.209 60 F HN 0.446 nan 8.300 nan 0.000 0.462 61 D N 2.755 123.288 120.400 0.222 0.000 2.264 61 D HA 0.249 4.917 4.640 0.046 0.000 0.250 61 D C 0.995 177.381 176.300 0.144 0.000 1.113 61 D CA -0.107 53.975 54.000 0.137 0.000 0.871 61 D CB 1.521 42.378 40.800 0.096 0.000 1.167 61 D HN 0.538 nan 8.370 nan 0.000 0.447 62 M N 1.102 120.765 119.600 0.105 0.000 2.195 62 M HA -0.216 4.292 4.480 0.046 0.000 0.260 62 M C 1.343 177.684 176.300 0.068 0.000 1.066 62 M CA 1.491 56.842 55.300 0.086 0.000 1.089 62 M CB -0.175 32.462 32.600 0.061 0.000 1.377 62 M HN 0.246 nan 8.290 nan 0.000 0.411 63 E N 0.736 120.973 120.200 0.061 0.000 2.171 63 E HA -0.180 4.198 4.350 0.046 0.000 0.197 63 E C 1.304 177.934 176.600 0.050 0.000 0.997 63 E CA 1.187 57.615 56.400 0.047 0.000 0.810 63 E CB -0.380 29.345 29.700 0.042 0.000 0.738 63 E HN 0.449 nan 8.360 nan 0.000 0.467 64 D N -0.759 119.686 120.400 0.076 0.000 2.340 64 D HA 0.053 4.720 4.640 0.046 0.000 0.220 64 D C 1.448 177.781 176.300 0.056 0.000 1.039 64 D CA 0.144 54.191 54.000 0.078 0.000 0.866 64 D CB 0.192 41.069 40.800 0.129 0.000 0.913 64 D HN 0.184 nan 8.370 nan 0.000 0.523 65 L N -0.293 120.958 121.223 0.046 0.000 2.209 65 L HA 0.128 4.496 4.340 0.046 0.000 0.207 65 L C 1.586 178.434 176.870 -0.036 0.000 1.094 65 L CA 0.688 55.531 54.840 0.005 0.000 0.790 65 L CB -0.526 41.553 42.059 0.033 0.000 0.932 65 L HN 0.135 nan 8.230 nan 0.000 0.447 66 G N 0.550 109.337 108.800 -0.021 0.000 2.512 66 G HA2 -0.339 3.648 3.960 0.046 0.000 0.254 66 G HA3 -0.339 3.648 3.960 0.046 0.000 0.254 66 G C 0.166 175.044 174.900 -0.038 0.000 1.199 66 G CA 0.304 45.383 45.100 -0.035 0.000 0.941 66 G HN 0.191 nan 8.290 nan 0.000 0.569 67 D N 0.755 121.124 120.400 -0.052 0.000 2.103 67 D HA 0.161 4.829 4.640 0.046 0.000 0.199 67 D C 1.282 177.550 176.300 -0.053 0.000 0.978 67 D CA 1.869 55.841 54.000 -0.047 0.000 0.829 67 D CB 0.131 40.901 40.800 -0.051 0.000 0.981 67 D HN 0.571 nan 8.370 nan 0.000 0.464 68 K N -0.798 119.554 120.400 -0.081 0.000 2.557 68 K HA 0.624 4.972 4.320 0.046 0.000 0.257 68 K C -2.012 174.489 176.600 -0.166 0.000 0.933 68 K CA -0.588 55.641 56.287 -0.097 0.000 0.820 68 K CB 2.113 34.558 32.500 -0.091 0.000 1.330 68 K HN -0.032 nan 8.250 nan 0.000 0.432 69 A N 2.764 125.462 122.820 -0.204 0.000 2.371 69 A HA 0.665 5.013 4.320 0.046 0.000 0.311 69 A C -1.347 175.942 177.584 -0.493 0.000 1.068 69 A CA -0.647 51.143 52.037 -0.413 0.000 0.744 69 A CB 1.671 20.363 19.000 -0.513 0.000 1.239 69 A HN 0.295 nan 8.150 nan 0.000 0.435 70 V N 2.964 122.591 119.914 -0.479 0.000 2.378 70 V HA 0.377 4.524 4.120 0.046 0.000 0.288 70 V C -1.325 174.562 176.094 -0.345 0.000 1.016 70 V CA -0.391 61.724 62.300 -0.309 0.000 0.840 70 V CB 0.538 32.276 31.823 -0.142 0.000 0.994 70 V HN 0.752 nan 8.190 nan 0.000 0.431 71 Y N 2.537 122.780 120.300 -0.095 0.000 2.342 71 Y HA 0.472 5.048 4.550 0.043 0.000 0.334 71 Y C 0.654 176.411 175.900 -0.237 0.000 1.067 71 Y CA -0.603 57.351 58.100 -0.244 0.000 1.128 71 Y CB 1.461 39.753 38.460 -0.280 0.000 1.200 71 Y HN 0.694 nan 8.280 nan 0.000 0.464 72 C N 4.588 123.776 119.300 -0.187 0.000 2.585 72 C HA 0.322 4.809 4.460 0.046 0.000 0.406 72 C C 1.099 176.006 174.990 -0.139 0.000 1.312 72 C CA -0.413 58.535 59.018 -0.117 0.000 1.924 72 C CB -0.459 27.256 27.740 -0.043 0.000 2.578 72 C HN 0.997 nan 8.230 nan 0.000 0.580 73 R N 3.286 123.755 120.500 -0.051 0.000 2.543 73 R HA 0.145 4.513 4.340 0.046 0.000 0.323 73 R C 1.111 177.455 176.300 0.073 0.000 1.002 73 R CA 0.328 56.419 56.100 -0.016 0.000 1.106 73 R CB -0.019 30.300 30.300 0.031 0.000 1.280 73 R HN 0.950 nan 8.270 nan 0.000 0.549 74 C N -3.092 116.235 119.300 0.045 0.000 3.230 74 C HA 0.281 4.769 4.460 0.046 0.000 0.300 74 C C 0.289 175.393 174.990 0.190 0.000 1.292 74 C CA -0.758 58.312 59.018 0.087 0.000 1.707 74 C CB -0.742 26.998 27.740 -0.000 0.000 2.181 74 C HN 0.717 nan 8.230 nan 0.000 0.655 75 W N 1.259 122.569 121.300 0.015 0.000 4.141 75 W HA -0.163 4.517 4.660 0.034 0.000 0.336 75 W C 1.190 177.632 176.519 -0.128 0.000 1.258 75 W CA 0.696 57.917 57.345 -0.206 0.000 0.747 75 W CB -1.903 27.393 29.460 -0.272 0.000 2.338 75 W HN 0.361 nan 8.180 nan 0.000 1.410 76 R N -0.681 119.887 120.500 0.112 0.000 2.446 76 R HA 0.200 4.568 4.340 0.046 0.000 0.254 76 R C 1.052 177.426 176.300 0.123 0.000 0.918 76 R CA 0.405 56.574 56.100 0.115 0.000 1.069 76 R CB 0.456 30.820 30.300 0.107 0.000 1.194 76 R HN 0.090 nan 8.270 nan 0.000 0.534 77 S N 1.247 117.041 115.700 0.156 0.000 2.562 77 S HA 0.073 4.571 4.470 0.046 0.000 0.281 77 S C 0.982 175.678 174.600 0.160 0.000 1.333 77 S CA -0.017 58.278 58.200 0.159 0.000 1.052 77 S CB 0.877 64.193 63.200 0.193 0.000 0.884 77 S HN 0.129 nan 8.310 nan 0.000 0.506 78 K N 2.449 122.921 120.400 0.119 0.000 2.459 78 K HA 0.131 4.479 4.320 0.046 0.000 0.193 78 K C 0.692 177.370 176.600 0.131 0.000 1.030 78 K CA 0.411 56.764 56.287 0.110 0.000 1.026 78 K CB 0.158 32.701 32.500 0.072 0.000 0.809 78 K HN 0.401 nan 8.250 nan 0.000 0.504 79 K N 0.425 120.914 120.400 0.149 0.000 2.478 79 K HA 0.115 4.462 4.320 0.046 0.000 0.205 79 K C -0.194 176.520 176.600 0.189 0.000 1.033 79 K CA -0.417 55.970 56.287 0.168 0.000 1.091 79 K CB 0.034 32.618 32.500 0.140 0.000 0.844 79 K HN -0.001 nan 8.250 nan 0.000 0.507 80 F N 4.738 124.693 119.950 0.008 0.000 2.623 80 F HA -0.084 4.463 4.527 0.034 0.000 0.381 80 F C -0.972 174.718 175.800 -0.184 0.000 1.081 80 F CA -0.950 56.972 58.000 -0.129 0.000 1.293 80 F CB 0.801 39.726 39.000 -0.126 0.000 1.006 80 F HN 0.034 nan 8.300 nan 0.000 0.578 81 P HA -0.020 nan 4.420 nan 0.000 0.245 81 P C -0.481 176.084 177.300 -1.224 0.000 1.212 81 P CA 0.537 62.458 63.100 -1.964 0.000 0.774 81 P CB -0.224 30.370 31.700 -1.843 0.000 0.999 82 F N 0.311 120.021 119.950 -0.400 0.000 2.375 82 F HA 0.249 4.798 4.527 0.037 0.000 0.333 82 F C 1.387 177.077 175.800 -0.184 0.000 1.104 82 F CA -1.087 56.734 58.000 -0.298 0.000 1.149 82 F CB 0.142 38.980 39.000 -0.270 0.000 1.190 82 F HN -0.117 nan 8.300 nan 0.000 0.533 83 C N 3.118 122.441 119.300 0.038 0.000 2.585 83 C HA 0.285 4.772 4.460 0.046 0.000 0.406 83 C C 0.644 175.679 174.990 0.075 0.000 1.312 83 C CA -0.432 58.627 59.018 0.069 0.000 1.924 83 C CB -0.994 26.793 27.740 0.078 0.000 2.578 83 C HN 0.912 nan 8.230 nan 0.000 0.580 84 D N 2.002 122.449 120.400 0.079 0.000 2.571 84 D HA 0.244 4.911 4.640 0.046 0.000 0.239 84 D C 1.111 177.408 176.300 -0.004 0.000 1.267 84 D CA 0.413 54.436 54.000 0.037 0.000 0.823 84 D CB -0.329 40.496 40.800 0.040 0.000 1.056 84 D HN 1.212 nan 8.370 nan 0.000 0.494 85 G N -0.072 108.712 108.800 -0.028 0.000 2.179 85 G HA2 -0.341 3.646 3.960 0.046 0.000 0.260 85 G HA3 -0.341 3.646 3.960 0.046 0.000 0.260 85 G C 1.285 175.963 174.900 -0.370 0.000 0.977 85 G CA 0.365 45.310 45.100 -0.257 0.000 0.641 85 G HN 0.821 nan 8.290 nan 0.000 0.533 86 A N 0.932 123.667 122.820 -0.141 0.000 2.019 86 A HA -0.003 4.345 4.320 0.046 0.000 0.219 86 A C 1.989 179.558 177.584 -0.024 0.000 1.164 86 A CA 2.113 54.120 52.037 -0.050 0.000 0.644 86 A CB -0.861 18.168 19.000 0.048 0.000 0.805 86 A HN 1.172 nan 8.150 nan 0.000 0.449 87 H N -1.154 117.973 119.070 0.096 0.000 2.426 87 H HA -0.122 4.474 4.556 0.068 0.000 0.298 87 H C 1.731 177.152 175.328 0.154 0.000 1.107 87 H CA 1.706 57.833 56.048 0.133 0.000 1.298 87 H CB -1.225 28.595 29.762 0.096 0.000 1.377 87 H HN 0.353 nan 8.280 nan 0.000 0.519 88 T N 1.306 115.759 114.554 -0.168 0.000 2.708 88 T HA -0.151 4.227 4.350 0.046 0.000 0.266 88 T C 2.005 176.720 174.700 0.025 0.000 1.037 88 T CA 1.897 63.979 62.100 -0.029 0.000 1.146 88 T CB -0.094 68.695 68.868 -0.132 0.000 0.865 88 T HN 0.442 nan 8.240 nan 0.000 0.435 89 K N -0.091 120.317 120.400 0.013 0.000 2.097 89 K HA -0.175 4.173 4.320 0.046 0.000 0.205 89 K C 2.259 178.897 176.600 0.063 0.000 1.050 89 K CA 1.363 57.669 56.287 0.032 0.000 0.938 89 K CB -0.172 32.345 32.500 0.029 0.000 0.718 89 K HN 0.462 nan 8.250 nan 0.000 0.442 90 H N 1.015 120.111 119.070 0.044 0.000 2.290 90 H HA -0.086 4.485 4.556 0.026 0.000 0.298 90 H C 1.718 177.085 175.328 0.065 0.000 1.087 90 H CA 2.392 58.480 56.048 0.066 0.000 1.291 90 H CB -0.121 29.700 29.762 0.099 0.000 1.369 90 H HN 0.274 nan 8.280 nan 0.000 0.492 91 N N 0.601 119.287 118.700 -0.023 0.000 2.104 91 N HA -0.140 4.627 4.740 0.046 0.000 0.190 91 N C 1.876 177.336 175.510 -0.083 0.000 1.024 91 N CA 1.455 54.470 53.050 -0.058 0.000 0.853 91 N CB -0.290 38.256 38.487 0.098 0.000 1.008 91 N HN 0.612 nan 8.380 nan 0.000 0.424 92 E N 0.805 120.982 120.200 -0.038 0.000 2.038 92 E HA -0.153 4.225 4.350 0.046 0.000 0.195 92 E C 1.675 178.243 176.600 -0.053 0.000 1.000 92 E CA 0.994 57.376 56.400 -0.030 0.000 0.803 92 E CB -0.053 29.641 29.700 -0.010 0.000 0.750 92 E HN 0.461 nan 8.360 nan 0.000 0.448 93 E N -0.686 119.471 120.200 -0.073 0.000 2.204 93 E HA -0.123 4.255 4.350 0.046 0.000 0.194 93 E C 1.927 178.471 176.600 -0.094 0.000 0.989 93 E CA 1.562 57.922 56.400 -0.066 0.000 0.824 93 E CB 0.161 29.834 29.700 -0.046 0.000 0.756 93 E HN 0.323 nan 8.360 nan 0.000 0.477 94 T N -4.883 109.568 114.554 -0.173 0.000 2.971 94 T HA 0.290 4.667 4.350 0.046 0.000 0.252 94 T C 1.461 176.095 174.700 -0.110 0.000 1.022 94 T CA 0.405 62.405 62.100 -0.166 0.000 0.980 94 T CB 1.030 69.717 68.868 -0.301 0.000 1.044 94 T HN 0.195 nan 8.240 nan 0.000 0.501 95 G N 1.367 110.107 108.800 -0.099 0.000 2.143 95 G HA2 -0.208 3.780 3.960 0.046 0.000 0.249 95 G HA3 -0.208 3.780 3.960 0.046 0.000 0.249 95 G C -0.193 174.688 174.900 -0.031 0.000 0.981 95 G CA 0.178 45.249 45.100 -0.047 0.000 0.665 95 G HN 0.697 nan 8.290 nan 0.000 0.528 96 D N 0.443 120.808 120.400 -0.057 0.000 2.433 96 D HA 0.456 5.123 4.640 0.046 0.000 0.255 96 D C 1.142 177.481 176.300 0.065 0.000 1.226 96 D CA 0.039 54.054 54.000 0.026 0.000 1.015 96 D CB 0.407 41.262 40.800 0.093 0.000 1.091 96 D HN 0.296 nan 8.370 nan 0.000 0.527 97 N N -0.035 118.726 118.700 0.102 0.000 2.536 97 N HA 0.088 4.856 4.740 0.046 0.000 0.286 97 N C -0.645 174.922 175.510 0.094 0.000 1.577 97 N CA -0.437 52.666 53.050 0.087 0.000 0.883 97 N CB -0.402 38.118 38.487 0.056 0.000 1.390 97 N HN 0.115 nan 8.380 nan 0.000 0.491 98 V N -2.482 117.519 119.914 0.144 0.000 2.863 98 V HA 1.053 5.200 4.120 0.046 0.000 0.307 98 V C 0.666 176.776 176.094 0.028 0.000 1.061 98 V CA -0.192 62.167 62.300 0.098 0.000 1.024 98 V CB 1.120 33.016 31.823 0.122 0.000 1.049 98 V HN 0.338 nan 8.190 nan 0.000 0.471 99 G N 1.441 110.197 108.800 -0.074 0.000 2.608 99 G HA2 0.699 4.686 3.960 0.046 0.000 0.291 99 G HA3 0.699 4.686 3.960 0.046 0.000 0.291 99 G C -3.312 171.459 174.900 -0.216 0.000 1.425 99 G CA -0.827 44.092 45.100 -0.302 0.000 0.787 99 G HN 0.753 nan 8.290 nan 0.000 0.484 100 P HA 0.511 nan 4.420 nan 0.000 0.277 100 P C -1.009 176.259 177.300 -0.053 0.000 1.271 100 P CA -0.531 62.495 63.100 -0.123 0.000 0.795 100 P CB 1.626 33.259 31.700 -0.112 0.000 1.101 101 L N 0.562 121.789 121.223 0.006 0.000 2.313 101 L HA 0.498 4.866 4.340 0.046 0.000 0.283 101 L C -0.693 176.228 176.870 0.086 0.000 1.013 101 L CA -0.527 54.343 54.840 0.052 0.000 0.816 101 L CB 0.463 42.568 42.059 0.076 0.000 1.236 101 L HN 0.183 nan 8.230 nan 0.000 0.419 102 I N 6.117 126.715 120.570 0.048 0.000 2.378 102 I HA 0.424 4.622 4.170 0.046 0.000 0.291 102 I C -0.724 175.426 176.117 0.055 0.000 0.992 102 I CA -0.533 60.779 61.300 0.020 0.000 1.154 102 I CB 1.607 39.599 38.000 -0.014 0.000 1.315 102 I HN 0.393 nan 8.210 nan 0.000 0.448 103 I N 6.954 127.565 120.570 0.069 0.000 2.389 103 I HA 0.420 4.618 4.170 0.046 0.000 0.288 103 I C -0.265 175.867 176.117 0.026 0.000 0.999 103 I CA -0.571 60.779 61.300 0.085 0.000 1.129 103 I CB 1.517 39.629 38.000 0.188 0.000 1.288 103 I HN 0.662 nan 8.210 nan 0.000 0.444 104 K N 4.322 124.732 120.400 0.016 0.000 2.480 104 K HA 0.648 4.996 4.320 0.046 0.000 0.258 104 K C -1.013 175.588 176.600 0.002 0.000 0.990 104 K CA -1.155 55.130 56.287 -0.004 0.000 0.857 104 K CB 2.322 34.813 32.500 -0.015 0.000 1.384 104 K HN 0.169 nan 8.250 nan 0.000 0.446 105 K N 1.610 122.007 120.400 -0.005 0.000 2.276 105 K HA 0.117 4.464 4.320 0.046 0.000 0.283 105 K C -0.149 176.449 176.600 -0.003 0.000 1.044 105 K CA -0.329 55.956 56.287 -0.002 0.000 0.944 105 K CB 1.219 33.716 32.500 -0.006 0.000 1.012 105 K HN 0.454 nan 8.250 nan 0.000 0.472 106 K N 0.000 120.400 120.400 0.000 0.000 2.780 106 K HA 0.000 4.348 4.320 0.046 0.000 0.191 106 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 106 K CB 0.000 32.501 32.500 0.002 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543