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 1wx4_1_B DATA FIRST_RESID 40 DATA SEQUENCE AAPESFDEVY KGRRIQGRPA XXXXXXXXXX XGYEVFVDGV QLHVMRNADG DATA SEQUENCE SWISVVSHYD PVPTPRAAAR AAVDELQGAP LL 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.640 177.584 0.094 0.000 1.274 40 A CA 0.000 52.075 52.037 0.063 0.000 0.836 40 A CB 0.000 19.030 19.000 0.050 0.000 0.831 41 A N 3.453 126.348 122.820 0.125 0.000 2.386 41 A HA 0.732 5.051 4.320 -0.001 0.000 0.248 41 A C -1.834 175.851 177.584 0.169 0.000 1.082 41 A CA -0.800 51.351 52.037 0.191 0.000 0.789 41 A CB -0.700 18.452 19.000 0.253 0.000 1.025 41 A HN 0.632 nan 8.150 nan 0.000 0.490 42 P HA 0.178 nan 4.420 nan 0.000 0.271 42 P C -0.176 177.231 177.300 0.178 0.000 1.244 42 P CA -0.313 62.816 63.100 0.050 0.000 0.793 42 P CB 0.352 31.917 31.700 -0.224 0.000 0.984 43 E N -0.086 120.194 120.200 0.134 0.000 2.392 43 E HA 0.141 4.490 4.350 -0.001 0.000 0.256 43 E C 0.380 177.149 176.600 0.282 0.000 1.145 43 E CA -0.019 56.481 56.400 0.167 0.000 0.929 43 E CB 0.182 29.947 29.700 0.107 0.000 0.998 43 E HN 0.513 nan 8.360 nan 0.000 0.442 44 S N 0.515 116.333 115.700 0.196 0.000 2.624 44 S HA 0.601 5.071 4.470 -0.001 0.000 0.263 44 S C -0.117 174.617 174.600 0.224 0.000 1.287 44 S CA -0.630 57.656 58.200 0.143 0.000 0.990 44 S CB 0.263 63.452 63.200 -0.018 0.000 0.950 44 S HN 0.450 nan 8.310 nan 0.000 0.561 45 F N -1.963 118.020 119.950 0.054 0.000 2.686 45 F HA 0.814 5.340 4.527 -0.001 0.000 0.311 45 F C -1.659 174.154 175.800 0.021 0.000 1.128 45 F CA -0.989 57.028 58.000 0.028 0.000 0.946 45 F CB 1.599 40.608 39.000 0.015 0.000 1.336 45 F HN 0.591 nan 8.300 nan 0.000 0.457 46 D N 1.125 121.640 120.400 0.192 0.000 2.548 46 D HA 0.328 4.968 4.640 -0.001 0.000 0.214 46 D C -1.592 174.803 176.300 0.159 0.000 1.345 46 D CA 0.032 54.082 54.000 0.083 0.000 0.945 46 D CB 1.721 42.513 40.800 -0.014 0.000 1.499 46 D HN 0.978 nan 8.370 nan 0.000 0.579 47 E N 0.462 120.778 120.200 0.194 0.000 2.437 47 E HA 0.599 4.948 4.350 -0.001 0.000 0.280 47 E C -1.525 175.168 176.600 0.155 0.000 1.044 47 E CA -1.023 55.472 56.400 0.158 0.000 0.826 47 E CB 1.268 31.069 29.700 0.168 0.000 1.358 47 E HN 0.016 nan 8.360 nan 0.000 0.459 48 V N 1.924 121.916 119.914 0.130 0.000 2.347 48 V HA 0.298 4.418 4.120 -0.001 0.000 0.280 48 V C -1.378 174.816 176.094 0.166 0.000 1.021 48 V CA -0.547 61.827 62.300 0.123 0.000 0.847 48 V CB 0.507 32.371 31.823 0.069 0.000 0.990 48 V HN 0.621 nan 8.190 nan 0.000 0.444 49 Y N 4.838 125.167 120.300 0.048 0.000 2.328 49 Y HA 0.430 4.980 4.550 -0.001 0.000 0.336 49 Y C 0.731 176.648 175.900 0.030 0.000 0.960 49 Y CA -1.311 56.810 58.100 0.035 0.000 1.134 49 Y CB 0.956 39.439 38.460 0.037 0.000 1.166 49 Y HN 0.728 nan 8.280 nan 0.000 0.464 50 K N 5.018 125.132 120.400 -0.477 0.000 3.278 50 K HA -0.239 4.080 4.320 -0.001 0.000 0.270 50 K C 0.891 177.403 176.600 -0.148 0.000 0.955 50 K CA 0.947 57.004 56.287 -0.383 0.000 0.723 50 K CB -1.657 30.511 32.500 -0.553 0.000 1.382 50 K HN 1.332 nan 8.250 nan 0.000 0.461 51 G N -0.137 108.617 108.800 -0.076 0.000 2.189 51 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.267 51 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.267 51 G C -0.040 174.867 174.900 0.013 0.000 0.975 51 G CA 0.869 45.955 45.100 -0.023 0.000 0.644 51 G HN 0.451 nan 8.290 nan 0.000 0.537 52 R N -0.577 119.948 120.500 0.042 0.000 2.670 52 R HA 0.590 4.929 4.340 -0.001 0.000 0.289 52 R C 0.074 176.444 176.300 0.115 0.000 0.965 52 R CA -1.035 55.112 56.100 0.079 0.000 0.899 52 R CB 1.536 31.894 30.300 0.097 0.000 1.173 52 R HN 0.197 nan 8.270 nan 0.000 0.456 53 R N 3.538 124.096 120.500 0.096 0.000 2.267 53 R HA 0.272 4.612 4.340 -0.001 0.000 0.319 53 R C -0.321 176.059 176.300 0.133 0.000 1.067 53 R CA -0.169 55.991 56.100 0.101 0.000 0.936 53 R CB 0.289 30.622 30.300 0.056 0.000 1.006 53 R HN 0.627 nan 8.270 nan 0.000 0.452 54 I N 0.753 121.431 120.570 0.180 0.000 2.474 54 I HA 0.482 4.651 4.170 -0.001 0.000 0.294 54 I C -0.999 175.216 176.117 0.163 0.000 1.005 54 I CA -0.987 60.452 61.300 0.230 0.000 1.113 54 I CB 2.220 40.416 38.000 0.325 0.000 1.289 54 I HN 0.563 nan 8.210 nan 0.000 0.436 55 Q N 3.460 123.237 119.800 -0.039 0.000 2.423 55 Q HA 0.804 5.144 4.340 -0.001 0.000 0.278 55 Q C -0.703 174.793 176.000 -0.840 0.000 1.097 55 Q CA -1.010 54.508 55.803 -0.475 0.000 0.809 55 Q CB 2.927 31.530 28.738 -0.225 0.000 1.391 55 Q HN 0.996 nan 8.270 nan 0.000 0.428 56 G N 0.994 108.927 108.800 -1.445 0.000 2.667 56 G HA2 0.790 4.749 3.960 -0.001 0.000 0.298 56 G HA3 0.790 4.749 3.960 -0.001 0.000 0.298 56 G C -1.588 172.937 174.900 -0.624 0.000 1.377 56 G CA -0.705 43.866 45.100 -0.882 0.000 0.964 56 G HN 0.596 nan 8.290 nan 0.000 0.493 57 R N 1.078 121.018 120.500 -0.933 0.000 2.634 57 R HA 0.538 4.877 4.340 -0.001 0.000 0.263 57 R C -3.291 172.418 176.300 -0.984 0.000 1.060 57 R CA -1.588 54.091 56.100 -0.703 0.000 0.898 57 R CB 2.307 32.412 30.300 -0.325 0.000 1.253 57 R HN 0.409 nan 8.270 nan 0.000 0.461 58 P HA 0.212 nan 4.420 nan 0.000 0.275 58 P C -0.895 176.327 177.300 -0.130 0.000 1.228 58 P CA -0.108 62.894 63.100 -0.164 0.000 0.786 58 P CB 1.524 33.258 31.700 0.057 0.000 0.927 72 Y N 1.248 121.620 120.300 0.120 0.000 2.479 72 Y HA 0.614 5.163 4.550 -0.001 0.000 0.338 72 Y C -1.223 174.662 175.900 -0.025 0.000 1.055 72 Y CA -0.797 57.343 58.100 0.067 0.000 1.023 72 Y CB 1.825 40.342 38.460 0.094 0.000 1.287 72 Y HN 0.059 nan 8.280 nan 0.000 0.447 73 E N 3.773 123.760 120.200 -0.355 0.000 2.212 73 E HA 0.696 5.045 4.350 -0.001 0.000 0.268 73 E C -1.512 174.876 176.600 -0.353 0.000 0.902 73 E CA -1.057 55.155 56.400 -0.314 0.000 0.779 73 E CB 2.827 32.367 29.700 -0.267 0.000 1.172 73 E HN 0.327 nan 8.360 nan 0.000 0.409 74 V N 2.970 122.641 119.914 -0.405 0.000 2.876 74 V HA 0.520 4.640 4.120 -0.001 0.000 0.312 74 V C -1.246 174.530 176.094 -0.530 0.000 1.085 74 V CA -0.763 61.391 62.300 -0.244 0.000 0.945 74 V CB 1.285 33.108 31.823 0.000 0.000 1.017 74 V HN 0.526 nan 8.190 nan 0.000 0.428 75 F N 2.081 121.996 119.950 -0.059 0.000 2.556 75 F HA 0.696 5.222 4.527 -0.001 0.000 0.314 75 F C -0.268 175.537 175.800 0.009 0.000 1.106 75 F CA -0.930 57.051 58.000 -0.031 0.000 0.911 75 F CB 2.221 41.179 39.000 -0.069 0.000 1.190 75 F HN 0.124 nan 8.300 nan 0.000 0.448 76 V N 2.463 122.494 119.914 0.196 0.000 2.350 76 V HA 0.290 4.409 4.120 -0.001 0.000 0.285 76 V C -0.693 175.483 176.094 0.136 0.000 1.014 76 V CA -1.021 61.370 62.300 0.152 0.000 0.831 76 V CB 1.051 32.945 31.823 0.119 0.000 1.000 76 V HN 0.831 nan 8.190 nan 0.000 0.433 77 D N 4.535 125.004 120.400 0.115 0.000 2.689 77 D HA -0.193 4.446 4.640 -0.001 0.000 0.237 77 D C 1.369 177.714 176.300 0.075 0.000 1.148 77 D CA 1.690 55.737 54.000 0.078 0.000 0.656 77 D CB -1.000 39.840 40.800 0.067 0.000 1.050 77 D HN 1.363 nan 8.370 nan 0.000 0.426 78 G N -2.221 106.632 108.800 0.087 0.000 2.212 78 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.266 78 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.266 78 G C 0.404 175.424 174.900 0.199 0.000 0.978 78 G CA 0.386 45.524 45.100 0.063 0.000 0.632 78 G HN 0.647 nan 8.290 nan 0.000 0.537 79 V N 1.442 121.489 119.914 0.222 0.000 2.394 79 V HA 0.473 4.592 4.120 -0.001 0.000 0.282 79 V C 0.732 176.944 176.094 0.197 0.000 1.031 79 V CA -0.585 61.835 62.300 0.199 0.000 0.881 79 V CB 1.743 33.631 31.823 0.109 0.000 0.982 79 V HN 0.460 nan 8.190 nan 0.000 0.451 80 Q N 2.782 122.648 119.800 0.109 0.000 2.337 80 Q HA 0.302 4.642 4.340 -0.001 0.000 0.270 80 Q C -0.900 175.012 176.000 -0.147 0.000 1.002 80 Q CA -0.296 55.334 55.803 -0.287 0.000 0.888 80 Q CB 0.978 29.500 28.738 -0.360 0.000 1.222 80 Q HN 0.651 nan 8.270 nan 0.000 0.400 81 L N 4.937 126.043 121.223 -0.195 0.000 2.298 81 L HA 0.249 4.589 4.340 -0.001 0.000 0.284 81 L C -0.731 176.123 176.870 -0.028 0.000 1.013 81 L CA -0.432 54.380 54.840 -0.046 0.000 0.824 81 L CB 1.293 43.346 42.059 -0.009 0.000 1.221 81 L HN 0.652 nan 8.230 nan 0.000 0.418 82 H N 5.160 124.208 119.070 -0.037 0.000 2.975 82 H HA 0.382 4.938 4.556 -0.000 0.000 0.303 82 H C -0.943 174.410 175.328 0.042 0.000 1.023 82 H CA 0.513 56.560 56.048 -0.002 0.000 1.473 82 H CB 0.832 30.605 29.762 0.019 0.000 1.498 82 H HN 0.601 nan 8.280 nan 0.000 0.549 83 V N 3.335 123.130 119.914 -0.197 0.000 3.001 83 V HA 0.616 4.735 4.120 -0.001 0.000 0.314 83 V C -0.439 175.641 176.094 -0.022 0.000 1.099 83 V CA -1.151 61.158 62.300 0.017 0.000 0.989 83 V CB 2.500 34.412 31.823 0.148 0.000 1.040 83 V HN 0.766 nan 8.190 nan 0.000 0.434 84 M N 2.707 122.359 119.600 0.087 0.000 2.446 84 M HA 0.586 5.066 4.480 -0.001 0.000 0.294 84 M C -1.011 175.111 176.300 -0.298 0.000 1.158 84 M CA -0.700 54.561 55.300 -0.065 0.000 0.899 84 M CB 2.445 35.003 32.600 -0.069 0.000 1.687 84 M HN 0.979 nan 8.290 nan 0.000 0.455 85 R N 3.123 123.233 120.500 -0.651 0.000 2.407 85 R HA 0.445 4.785 4.340 -0.001 0.000 0.303 85 R C -1.089 174.855 176.300 -0.593 0.000 0.981 85 R CA -0.491 54.921 56.100 -1.146 0.000 0.905 85 R CB 0.977 30.382 30.300 -1.491 0.000 1.099 85 R HN 0.751 nan 8.270 nan 0.000 0.459 86 N N 1.696 120.083 118.700 -0.522 0.000 2.495 86 N HA 0.137 4.876 4.740 -0.001 0.000 0.280 86 N C 0.665 176.024 175.510 -0.252 0.000 1.168 86 N CA 0.140 53.012 53.050 -0.295 0.000 0.978 86 N CB 1.590 39.947 38.487 -0.217 0.000 1.191 86 N HN 0.707 nan 8.380 nan 0.000 0.497 87 A N 0.860 123.582 122.820 -0.163 0.000 1.958 87 A HA -0.235 4.084 4.320 -0.001 0.000 0.221 87 A C 1.284 178.800 177.584 -0.114 0.000 1.178 87 A CA 2.174 54.137 52.037 -0.123 0.000 0.642 87 A CB -0.551 18.401 19.000 -0.081 0.000 0.816 87 A HN 0.807 nan 8.150 nan 0.000 0.453 88 D N -2.190 118.145 120.400 -0.109 0.000 2.363 88 D HA 0.263 4.902 4.640 -0.001 0.000 0.226 88 D C 1.171 177.414 176.300 -0.095 0.000 1.020 88 D CA 1.104 55.054 54.000 -0.084 0.000 0.892 88 D CB -0.599 40.164 40.800 -0.061 0.000 0.900 88 D HN 0.899 nan 8.370 nan 0.000 0.531 89 G N -0.078 108.626 108.800 -0.160 0.000 2.195 89 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.246 89 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.246 89 G C 0.501 175.282 174.900 -0.199 0.000 0.984 89 G CA 0.415 45.414 45.100 -0.168 0.000 0.633 89 G HN 0.810 nan 8.290 nan 0.000 0.525 90 S N -0.892 114.700 115.700 -0.179 0.000 2.634 90 S HA 0.696 5.165 4.470 -0.001 0.000 0.261 90 S C -0.200 174.225 174.600 -0.293 0.000 1.271 90 S CA 0.085 58.236 58.200 -0.081 0.000 0.985 90 S CB 1.157 64.331 63.200 -0.045 0.000 0.968 90 S HN 0.641 nan 8.310 nan 0.000 0.568 91 W N -0.058 121.178 121.300 -0.108 0.000 2.962 91 W HA 0.753 5.413 4.660 -0.001 0.000 0.341 91 W C -0.338 176.102 176.519 -0.131 0.000 1.155 91 W CA -0.964 56.306 57.345 -0.124 0.000 1.165 91 W CB 1.309 30.688 29.460 -0.136 0.000 1.435 91 W HN 0.864 nan 8.180 nan 0.000 0.546 92 I N -0.263 120.343 120.570 0.061 0.000 3.074 92 I HA 0.895 5.064 4.170 -0.001 0.000 0.310 92 I C -0.286 175.812 176.117 -0.031 0.000 1.153 92 I CA -1.037 60.223 61.300 -0.067 0.000 0.993 92 I CB 2.157 39.977 38.000 -0.299 0.000 1.237 92 I HN 0.322 nan 8.210 nan 0.000 0.443 93 S N 1.541 117.218 115.700 -0.038 0.000 2.697 93 S HA 0.424 4.893 4.470 -0.001 0.000 0.289 93 S C 0.305 174.964 174.600 0.098 0.000 1.149 93 S CA -0.203 58.028 58.200 0.050 0.000 0.850 93 S CB 1.844 65.083 63.200 0.064 0.000 1.151 93 S HN 0.798 nan 8.310 nan 0.000 0.491 94 V N 1.434 121.456 119.914 0.180 0.000 2.759 94 V HA -0.056 4.063 4.120 -0.001 0.000 0.256 94 V C 1.850 178.019 176.094 0.124 0.000 1.080 94 V CA 2.206 64.620 62.300 0.190 0.000 1.101 94 V CB -0.401 31.504 31.823 0.136 0.000 0.698 94 V HN 0.952 nan 8.190 nan 0.000 0.477 95 V N -2.905 117.069 119.914 0.100 0.000 3.649 95 V HA 0.383 4.503 4.120 -0.001 0.000 0.275 95 V C 0.973 177.124 176.094 0.094 0.000 1.281 95 V CA 0.937 63.290 62.300 0.088 0.000 1.143 95 V CB 0.408 32.276 31.823 0.075 0.000 0.892 95 V HN 0.387 nan 8.190 nan 0.000 0.441 96 S N -0.631 115.123 115.700 0.089 0.000 2.605 96 S HA 0.355 4.824 4.470 -0.001 0.000 0.142 96 S C 0.191 174.815 174.600 0.041 0.000 1.452 96 S CA -0.469 57.784 58.200 0.087 0.000 1.240 96 S CB -0.276 62.961 63.200 0.063 0.000 1.538 96 S HN 0.686 nan 8.310 nan 0.000 0.394 97 H N 0.848 119.863 119.070 -0.091 0.000 2.547 97 H HA 0.265 4.821 4.556 -0.000 0.000 0.266 97 H C 0.074 175.109 175.328 -0.488 0.000 0.988 97 H CA 1.149 56.999 56.048 -0.330 0.000 1.147 97 H CB 0.260 29.700 29.762 -0.537 0.000 1.365 97 H HN 0.638 nan 8.280 nan 0.000 0.589 98 Y N -1.652 118.717 120.300 0.114 0.000 2.707 98 Y HA 0.222 4.771 4.550 -0.002 0.000 0.249 98 Y C -0.189 175.731 175.900 0.033 0.000 1.166 98 Y CA -0.601 57.545 58.100 0.077 0.000 1.184 98 Y CB 0.777 39.285 38.460 0.079 0.000 1.240 98 Y HN 0.047 nan 8.280 nan 0.000 0.547 99 D N 1.674 122.146 120.400 0.120 0.000 2.404 99 D HA 0.297 4.936 4.640 -0.001 0.000 0.267 99 D C -2.914 173.403 176.300 0.029 0.000 1.194 99 D CA -2.205 51.841 54.000 0.077 0.000 0.910 99 D CB 1.342 42.191 40.800 0.082 0.000 1.090 99 D HN -0.089 nan 8.370 nan 0.000 0.511 100 P HA 0.096 nan 4.420 nan 0.000 0.268 100 P C -0.448 176.862 177.300 0.016 0.000 1.204 100 P CA -0.387 62.713 63.100 0.000 0.000 0.768 100 P CB 0.920 32.611 31.700 -0.015 0.000 0.842 101 V N 0.919 120.853 119.914 0.034 0.000 2.864 101 V HA 0.525 4.644 4.120 -0.001 0.000 0.314 101 V C -1.838 174.296 176.094 0.066 0.000 1.073 101 V CA -2.290 60.026 62.300 0.028 0.000 0.956 101 V CB 1.820 33.645 31.823 0.003 0.000 1.023 101 V HN 0.285 nan 8.190 nan 0.000 0.435 102 P HA -0.026 nan 4.420 nan 0.000 0.218 102 P C 0.598 177.964 177.300 0.109 0.000 1.149 102 P CA 1.909 65.043 63.100 0.056 0.000 0.817 102 P CB 0.036 31.737 31.700 0.001 0.000 0.785 103 T N -6.769 107.771 114.554 -0.023 0.000 2.841 103 T HA 0.466 4.815 4.350 -0.001 0.000 0.296 103 T C -2.599 171.755 174.700 -0.576 0.000 1.166 103 T CA -2.043 59.899 62.100 -0.263 0.000 1.007 103 T CB 1.916 70.608 68.868 -0.294 0.000 1.253 103 T HN -0.331 nan 8.240 nan 0.000 0.511 104 P HA 0.020 nan 4.420 nan 0.000 0.217 104 P C 1.540 178.542 177.300 -0.497 0.000 1.150 104 P CA 0.769 63.306 63.100 -0.938 0.000 0.832 104 P CB 0.086 31.038 31.700 -1.247 0.000 0.787 105 R N 0.026 120.078 120.500 -0.747 0.000 2.096 105 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 105 R C 2.083 178.047 176.300 -0.560 0.000 1.127 105 R CA 1.490 56.960 56.100 -1.051 0.000 0.968 105 R CB -0.799 28.717 30.300 -1.306 0.000 0.861 105 R HN 0.052 nan 8.270 nan 0.000 0.440 106 A N 0.666 123.238 122.820 -0.414 0.000 1.902 106 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 106 A C 2.333 179.793 177.584 -0.206 0.000 1.181 106 A CA 1.643 53.514 52.037 -0.278 0.000 0.623 106 A CB -0.735 18.156 19.000 -0.183 0.000 0.818 106 A HN 0.530 nan 8.150 nan 0.000 0.443 107 A N -0.200 122.517 122.820 -0.172 0.000 1.898 107 A HA 0.199 4.519 4.320 -0.001 0.000 0.216 107 A C 2.497 180.042 177.584 -0.065 0.000 1.181 107 A CA 1.965 53.955 52.037 -0.077 0.000 0.620 107 A CB -0.967 18.016 19.000 -0.030 0.000 0.819 107 A HN 1.014 nan 8.150 nan 0.000 0.442 108 A N -0.011 122.760 122.820 -0.082 0.000 1.877 108 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 108 A C 2.247 179.784 177.584 -0.079 0.000 1.186 108 A CA 1.543 53.578 52.037 -0.004 0.000 0.620 108 A CB -0.468 18.615 19.000 0.138 0.000 0.822 108 A HN 0.549 nan 8.150 nan 0.000 0.443 109 R N -0.532 119.794 120.500 -0.291 0.000 2.092 109 R HA -0.042 4.297 4.340 -0.001 0.000 0.231 109 R C 2.442 178.655 176.300 -0.144 0.000 1.119 109 R CA 1.114 56.876 56.100 -0.564 0.000 0.970 109 R CB -0.453 29.215 30.300 -1.053 0.000 0.864 109 R HN 0.510 nan 8.270 nan 0.000 0.440 110 A N 1.352 124.115 122.820 -0.094 0.000 1.933 110 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 110 A C 2.372 179.987 177.584 0.051 0.000 1.175 110 A CA 1.615 53.653 52.037 0.002 0.000 0.628 110 A CB -0.559 18.436 19.000 -0.007 0.000 0.814 110 A HN 0.387 nan 8.150 nan 0.000 0.444 111 A N -0.556 122.291 122.820 0.045 0.000 1.877 111 A HA -0.006 4.313 4.320 -0.001 0.000 0.216 111 A C 2.221 179.866 177.584 0.102 0.000 1.186 111 A CA 1.752 53.832 52.037 0.071 0.000 0.620 111 A CB -0.985 18.055 19.000 0.066 0.000 0.822 111 A HN 0.385 nan 8.150 nan 0.000 0.443 112 V N 0.755 120.756 119.914 0.145 0.000 2.332 112 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 112 V C 2.189 178.388 176.094 0.174 0.000 1.055 112 V CA 2.363 64.781 62.300 0.196 0.000 1.038 112 V CB -0.837 31.204 31.823 0.364 0.000 0.651 112 V HN 0.509 nan 8.190 nan 0.000 0.450 113 D N -0.466 120.057 120.400 0.206 0.000 2.097 113 D HA -0.171 4.468 4.640 -0.001 0.000 0.195 113 D C 2.266 178.621 176.300 0.092 0.000 0.989 113 D CA 1.229 55.318 54.000 0.148 0.000 0.827 113 D CB -0.245 40.646 40.800 0.152 0.000 0.966 113 D HN 0.408 nan 8.370 nan 0.000 0.456 114 E N 0.523 120.774 120.200 0.086 0.000 2.106 114 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 114 E C 2.364 179.001 176.600 0.062 0.000 0.984 114 E CA 0.311 56.753 56.400 0.069 0.000 0.806 114 E CB -0.116 29.626 29.700 0.070 0.000 0.750 114 E HN 0.291 nan 8.360 nan 0.000 0.458 115 L N 0.343 121.607 121.223 0.068 0.000 2.201 115 L HA -0.127 4.212 4.340 -0.001 0.000 0.212 115 L C 0.954 177.853 176.870 0.048 0.000 1.105 115 L CA 0.763 55.639 54.840 0.059 0.000 0.775 115 L CB -0.302 41.796 42.059 0.066 0.000 0.913 115 L HN 0.158 nan 8.230 nan 0.000 0.440 116 Q N -0.452 119.376 119.800 0.046 0.000 2.451 116 Q HA -0.292 4.047 4.340 -0.001 0.000 0.305 116 Q C 1.071 177.087 176.000 0.027 0.000 1.345 116 Q CA 0.224 56.046 55.803 0.032 0.000 0.854 116 Q CB -1.880 26.875 28.738 0.028 0.000 1.162 116 Q HN 0.718 nan 8.270 nan 0.000 0.440 117 G N -1.952 106.866 108.800 0.031 0.000 2.241 117 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.244 117 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.244 117 G C 0.311 175.229 174.900 0.031 0.000 0.998 117 G CA 0.070 45.186 45.100 0.027 0.000 0.621 117 G HN 1.172 nan 8.290 nan 0.000 0.519 118 A N 1.450 124.290 122.820 0.035 0.000 2.462 118 A HA 0.639 4.958 4.320 -0.001 0.000 0.243 118 A C -1.459 176.149 177.584 0.041 0.000 1.076 118 A CA -0.302 51.756 52.037 0.035 0.000 0.773 118 A CB 0.162 19.183 19.000 0.034 0.000 1.010 118 A HN 0.251 nan 8.150 nan 0.000 0.493 119 P HA 0.359 nan 4.420 nan 0.000 0.278 119 P C -0.490 176.837 177.300 0.045 0.000 1.238 119 P CA -0.292 62.834 63.100 0.042 0.000 0.794 119 P CB 0.538 32.260 31.700 0.036 0.000 0.955 120 L N 2.082 123.336 121.223 0.052 0.000 2.436 120 L HA 0.274 4.613 4.340 -0.001 0.000 0.265 120 L C 0.821 177.718 176.870 0.045 0.000 1.168 120 L CA -0.480 54.390 54.840 0.050 0.000 0.815 120 L CB 0.203 42.296 42.059 0.057 0.000 1.109 120 L HN 0.233 nan 8.230 nan 0.000 0.462 121 L N 0.000 121.246 121.223 0.039 0.000 2.949 121 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 121 L CA 0.000 54.860 54.840 0.033 0.000 0.813 121 L CB 0.000 42.074 42.059 0.026 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502