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 2ahl_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 0.000 177.637 177.584 0.088 0.000 1.274 40 A CA 0.000 52.073 52.037 0.060 0.000 0.836 40 A CB 0.000 19.027 19.000 0.045 0.000 0.831 41 A N 2.936 125.827 122.820 0.118 0.000 2.466 41 A HA 0.638 4.958 4.320 -0.001 0.000 0.238 41 A C -1.682 175.993 177.584 0.151 0.000 1.074 41 A CA -0.461 51.684 52.037 0.178 0.000 0.774 41 A CB -0.635 18.512 19.000 0.245 0.000 1.015 41 A HN 0.565 nan 8.150 nan 0.000 0.498 42 P HA 0.192 nan 4.420 nan 0.000 0.271 42 P C -0.145 177.248 177.300 0.154 0.000 1.233 42 P CA -0.353 62.759 63.100 0.020 0.000 0.789 42 P CB 0.365 31.915 31.700 -0.250 0.000 0.951 43 E N -0.073 120.201 120.200 0.123 0.000 2.392 43 E HA 0.141 4.491 4.350 -0.001 0.000 0.256 43 E C 0.403 177.163 176.600 0.266 0.000 1.145 43 E CA -0.017 56.479 56.400 0.160 0.000 0.929 43 E CB 0.178 29.940 29.700 0.103 0.000 0.998 43 E HN 0.521 nan 8.360 nan 0.000 0.442 44 S N 0.425 116.231 115.700 0.176 0.000 2.624 44 S HA 0.601 5.071 4.470 -0.001 0.000 0.263 44 S C -0.140 174.566 174.600 0.177 0.000 1.287 44 S CA -0.628 57.630 58.200 0.097 0.000 0.990 44 S CB 0.268 63.441 63.200 -0.045 0.000 0.950 44 S HN 0.448 nan 8.310 nan 0.000 0.561 45 F N -1.972 118.005 119.950 0.045 0.000 2.668 45 F HA 0.814 5.340 4.527 -0.001 0.000 0.309 45 F C -1.693 174.118 175.800 0.017 0.000 1.117 45 F CA -1.043 56.969 58.000 0.022 0.000 0.951 45 F CB 1.500 40.505 39.000 0.008 0.000 1.323 45 F HN 0.608 nan 8.300 nan 0.000 0.451 46 D N 1.037 121.579 120.400 0.237 0.000 2.738 46 D HA 0.369 5.009 4.640 -0.001 0.000 0.218 46 D C -1.567 174.838 176.300 0.175 0.000 1.345 46 D CA 0.033 54.112 54.000 0.132 0.000 0.943 46 D CB 1.718 42.526 40.800 0.014 0.000 1.514 46 D HN 0.983 nan 8.370 nan 0.000 0.585 47 E N 0.518 120.839 120.200 0.202 0.000 2.437 47 E HA 0.590 4.940 4.350 -0.001 0.000 0.280 47 E C -1.542 175.149 176.600 0.152 0.000 1.044 47 E CA -1.041 55.451 56.400 0.153 0.000 0.826 47 E CB 1.204 30.993 29.700 0.148 0.000 1.358 47 E HN 0.035 nan 8.360 nan 0.000 0.459 48 V N 1.909 121.899 119.914 0.126 0.000 2.347 48 V HA 0.308 4.428 4.120 -0.001 0.000 0.280 48 V C -1.374 174.819 176.094 0.164 0.000 1.021 48 V CA -0.526 61.846 62.300 0.121 0.000 0.847 48 V CB 0.538 32.403 31.823 0.069 0.000 0.990 48 V HN 0.622 nan 8.190 nan 0.000 0.444 49 Y N 5.010 125.334 120.300 0.040 0.000 2.328 49 Y HA 0.431 4.980 4.550 -0.001 0.000 0.333 49 Y C 0.671 176.585 175.900 0.024 0.000 0.958 49 Y CA -1.376 56.739 58.100 0.026 0.000 1.167 49 Y CB 0.964 39.438 38.460 0.023 0.000 1.151 49 Y HN 0.737 nan 8.280 nan 0.000 0.470 50 K N 4.952 125.072 120.400 -0.466 0.000 3.257 50 K HA -0.231 4.088 4.320 -0.001 0.000 0.270 50 K C 0.893 177.403 176.600 -0.149 0.000 0.984 50 K CA 0.899 56.956 56.287 -0.383 0.000 0.739 50 K CB -1.761 30.402 32.500 -0.562 0.000 1.351 50 K HN 1.351 nan 8.250 nan 0.000 0.463 51 G N -0.037 108.717 108.800 -0.078 0.000 2.196 51 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.268 51 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.268 51 G C -0.016 174.891 174.900 0.011 0.000 0.975 51 G CA 0.956 46.041 45.100 -0.025 0.000 0.648 51 G HN 0.475 nan 8.290 nan 0.000 0.538 52 R N -0.605 119.917 120.500 0.037 0.000 2.670 52 R HA 0.583 4.922 4.340 -0.001 0.000 0.289 52 R C 0.110 176.478 176.300 0.113 0.000 0.965 52 R CA -1.035 55.110 56.100 0.075 0.000 0.899 52 R CB 1.483 31.838 30.300 0.090 0.000 1.173 52 R HN 0.206 nan 8.270 nan 0.000 0.456 53 R N 3.496 124.055 120.500 0.098 0.000 2.298 53 R HA 0.281 4.620 4.340 -0.001 0.000 0.310 53 R C -0.407 175.979 176.300 0.144 0.000 1.068 53 R CA -0.150 56.014 56.100 0.108 0.000 0.957 53 R CB 0.304 30.644 30.300 0.066 0.000 1.003 53 R HN 0.632 nan 8.270 nan 0.000 0.454 54 I N 0.821 121.506 120.570 0.192 0.000 2.465 54 I HA 0.471 4.641 4.170 -0.001 0.000 0.291 54 I C -1.021 175.242 176.117 0.242 0.000 1.014 54 I CA -0.976 60.476 61.300 0.253 0.000 1.093 54 I CB 2.239 40.429 38.000 0.317 0.000 1.267 54 I HN 0.564 nan 8.210 nan 0.000 0.431 55 Q N 3.676 123.516 119.800 0.066 0.000 2.397 55 Q HA 0.804 5.143 4.340 -0.001 0.000 0.275 55 Q C -0.645 174.923 176.000 -0.721 0.000 1.090 55 Q CA -1.023 54.586 55.803 -0.323 0.000 0.809 55 Q CB 2.952 31.599 28.738 -0.151 0.000 1.362 55 Q HN 0.986 nan 8.270 nan 0.000 0.431 56 G N 1.088 109.017 108.800 -1.452 0.000 2.620 56 G HA2 0.798 4.757 3.960 -0.001 0.000 0.301 56 G HA3 0.798 4.757 3.960 -0.001 0.000 0.301 56 G C -1.509 172.941 174.900 -0.750 0.000 1.347 56 G CA -0.699 43.755 45.100 -1.075 0.000 0.971 56 G HN 0.605 nan 8.290 nan 0.000 0.488 57 R N 1.021 120.918 120.500 -1.004 0.000 2.634 57 R HA 0.509 4.848 4.340 -0.001 0.000 0.263 57 R C -3.301 172.415 176.300 -0.974 0.000 1.060 57 R CA -1.585 54.074 56.100 -0.736 0.000 0.898 57 R CB 2.214 32.313 30.300 -0.334 0.000 1.253 57 R HN 0.404 nan 8.270 nan 0.000 0.461 58 P HA 0.129 nan 4.420 nan 0.000 0.271 58 P C -0.467 176.768 177.300 -0.109 0.000 1.216 58 P CA -0.013 63.011 63.100 -0.126 0.000 0.776 58 P CB 1.364 33.106 31.700 0.070 0.000 0.881 72 Y N 1.287 121.662 120.300 0.125 0.000 2.442 72 Y HA 0.594 5.143 4.550 -0.001 0.000 0.330 72 Y C -1.350 174.553 175.900 0.005 0.000 1.100 72 Y CA -0.795 57.359 58.100 0.091 0.000 1.034 72 Y CB 1.753 40.318 38.460 0.175 0.000 1.285 72 Y HN 0.070 nan 8.280 nan 0.000 0.440 73 E N 3.930 123.912 120.200 -0.362 0.000 2.195 73 E HA 0.700 5.049 4.350 -0.001 0.000 0.271 73 E C -1.468 174.882 176.600 -0.418 0.000 0.923 73 E CA -1.033 55.165 56.400 -0.337 0.000 0.790 73 E CB 2.662 32.196 29.700 -0.277 0.000 1.155 73 E HN 0.333 nan 8.360 nan 0.000 0.402 74 V N 3.242 122.876 119.914 -0.467 0.000 2.735 74 V HA 0.505 4.625 4.120 -0.001 0.000 0.310 74 V C -1.187 174.553 176.094 -0.589 0.000 1.061 74 V CA -0.769 61.348 62.300 -0.306 0.000 0.913 74 V CB 1.132 32.938 31.823 -0.028 0.000 1.005 74 V HN 0.523 nan 8.190 nan 0.000 0.428 75 F N 2.313 122.233 119.950 -0.050 0.000 2.565 75 F HA 0.712 5.239 4.527 -0.000 0.000 0.313 75 F C -0.234 175.579 175.800 0.021 0.000 1.091 75 F CA -0.981 57.007 58.000 -0.020 0.000 0.915 75 F CB 2.223 41.189 39.000 -0.056 0.000 1.208 75 F HN 0.129 nan 8.300 nan 0.000 0.453 76 V N 2.320 122.355 119.914 0.201 0.000 2.349 76 V HA 0.290 4.410 4.120 -0.001 0.000 0.284 76 V C -0.704 175.472 176.094 0.137 0.000 1.014 76 V CA -0.997 61.396 62.300 0.155 0.000 0.826 76 V CB 1.024 32.919 31.823 0.121 0.000 1.009 76 V HN 0.841 nan 8.190 nan 0.000 0.431 77 D N 4.413 124.885 120.400 0.119 0.000 2.772 77 D HA -0.193 4.446 4.640 -0.001 0.000 0.233 77 D C 1.361 177.707 176.300 0.076 0.000 1.143 77 D CA 1.780 55.829 54.000 0.082 0.000 0.700 77 D CB -1.066 39.776 40.800 0.070 0.000 1.076 77 D HN 1.369 nan 8.370 nan 0.000 0.430 78 G N -2.296 106.561 108.800 0.094 0.000 2.205 78 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.261 78 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.261 78 G C 0.374 175.385 174.900 0.184 0.000 0.980 78 G CA 0.293 45.432 45.100 0.065 0.000 0.632 78 G HN 0.634 nan 8.290 nan 0.000 0.533 79 V N 1.654 121.693 119.914 0.208 0.000 2.394 79 V HA 0.476 4.595 4.120 -0.001 0.000 0.282 79 V C 0.753 176.972 176.094 0.207 0.000 1.031 79 V CA -0.461 61.955 62.300 0.194 0.000 0.881 79 V CB 1.680 33.569 31.823 0.110 0.000 0.982 79 V HN 0.489 nan 8.190 nan 0.000 0.451 80 Q N 3.032 122.928 119.800 0.161 0.000 2.337 80 Q HA 0.327 4.666 4.340 -0.001 0.000 0.270 80 Q C -0.920 175.009 176.000 -0.118 0.000 1.002 80 Q CA -0.267 55.414 55.803 -0.203 0.000 0.888 80 Q CB 0.978 29.559 28.738 -0.262 0.000 1.222 80 Q HN 0.652 nan 8.270 nan 0.000 0.400 81 L N 4.347 125.463 121.223 -0.178 0.000 2.325 81 L HA 0.307 4.647 4.340 -0.001 0.000 0.281 81 L C -1.044 175.815 176.870 -0.019 0.000 1.004 81 L CA -0.539 54.277 54.840 -0.038 0.000 0.823 81 L CB 1.310 43.367 42.059 -0.004 0.000 1.236 81 L HN 0.732 nan 8.230 nan 0.000 0.415 82 H N 4.414 123.474 119.070 -0.017 0.000 2.975 82 H HA 0.487 5.043 4.556 -0.000 0.000 0.303 82 H C -0.696 174.672 175.328 0.068 0.000 1.023 82 H CA 0.530 56.589 56.048 0.019 0.000 1.473 82 H CB 0.571 30.353 29.762 0.034 0.000 1.498 82 H HN 0.554 nan 8.280 nan 0.000 0.549 83 V N 3.122 122.786 119.914 -0.415 0.000 3.001 83 V HA 0.604 4.723 4.120 -0.001 0.000 0.314 83 V C -0.477 175.466 176.094 -0.252 0.000 1.099 83 V CA -1.158 61.033 62.300 -0.181 0.000 0.989 83 V CB 2.144 34.030 31.823 0.105 0.000 1.040 83 V HN 0.821 nan 8.190 nan 0.000 0.434 84 M N 2.673 122.214 119.600 -0.098 0.000 2.501 84 M HA 0.583 5.063 4.480 -0.001 0.000 0.293 84 M C -0.785 175.261 176.300 -0.423 0.000 1.192 84 M CA -0.650 54.532 55.300 -0.197 0.000 0.886 84 M CB 2.743 35.250 32.600 -0.154 0.000 1.710 84 M HN 0.915 nan 8.290 nan 0.000 0.457 85 R N 2.420 122.471 120.500 -0.748 0.000 2.407 85 R HA 0.441 4.780 4.340 -0.001 0.000 0.303 85 R C -1.101 174.824 176.300 -0.625 0.000 0.981 85 R CA -0.535 54.838 56.100 -1.212 0.000 0.905 85 R CB 0.916 30.304 30.300 -1.520 0.000 1.099 85 R HN 0.689 nan 8.270 nan 0.000 0.459 86 N N 1.808 120.186 118.700 -0.537 0.000 2.495 86 N HA 0.134 4.873 4.740 -0.001 0.000 0.280 86 N C 0.678 176.035 175.510 -0.255 0.000 1.168 86 N CA 0.147 53.014 53.050 -0.304 0.000 0.978 86 N CB 1.603 39.957 38.487 -0.222 0.000 1.191 86 N HN 0.713 nan 8.380 nan 0.000 0.497 87 A N 0.969 123.690 122.820 -0.166 0.000 1.927 87 A HA -0.236 4.084 4.320 -0.001 0.000 0.220 87 A C 1.319 178.837 177.584 -0.110 0.000 1.185 87 A CA 2.162 54.125 52.037 -0.123 0.000 0.639 87 A CB -0.535 18.416 19.000 -0.083 0.000 0.820 87 A HN 0.809 nan 8.150 nan 0.000 0.451 88 D N -2.224 118.114 120.400 -0.103 0.000 2.363 88 D HA 0.257 4.896 4.640 -0.001 0.000 0.226 88 D C 1.180 177.431 176.300 -0.081 0.000 1.020 88 D CA 1.195 55.149 54.000 -0.076 0.000 0.892 88 D CB -0.513 40.252 40.800 -0.057 0.000 0.900 88 D HN 0.894 nan 8.370 nan 0.000 0.531 89 G N -0.069 108.650 108.800 -0.135 0.000 2.232 89 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.226 89 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.226 89 G C 0.495 175.316 174.900 -0.132 0.000 0.996 89 G CA 0.328 45.355 45.100 -0.122 0.000 0.626 89 G HN 0.792 nan 8.290 nan 0.000 0.509 90 S N -0.740 114.881 115.700 -0.131 0.000 2.608 90 S HA 0.648 5.117 4.470 -0.001 0.000 0.261 90 S C -0.179 174.283 174.600 -0.230 0.000 1.314 90 S CA 0.200 58.371 58.200 -0.048 0.000 0.992 90 S CB 1.131 64.306 63.200 -0.040 0.000 0.935 90 S HN 0.613 nan 8.310 nan 0.000 0.564 91 W N 0.030 121.258 121.300 -0.119 0.000 2.975 91 W HA 0.774 5.433 4.660 -0.001 0.000 0.342 91 W C -0.293 176.135 176.519 -0.153 0.000 1.168 91 W CA -0.959 56.302 57.345 -0.141 0.000 1.141 91 W CB 1.339 30.711 29.460 -0.147 0.000 1.445 91 W HN 0.863 nan 8.180 nan 0.000 0.560 92 I N -0.414 120.181 120.570 0.041 0.000 3.102 92 I HA 0.857 5.027 4.170 -0.001 0.000 0.310 92 I C -0.443 175.639 176.117 -0.059 0.000 1.246 92 I CA -1.057 60.187 61.300 -0.094 0.000 0.979 92 I CB 2.057 39.845 38.000 -0.353 0.000 1.267 92 I HN 0.308 nan 8.210 nan 0.000 0.451 93 S N 1.479 117.158 115.700 -0.036 0.000 2.667 93 S HA 0.437 4.907 4.470 -0.001 0.000 0.292 93 S C 0.334 175.053 174.600 0.199 0.000 1.126 93 S CA -0.195 58.045 58.200 0.068 0.000 0.881 93 S CB 2.004 65.247 63.200 0.072 0.000 1.132 93 S HN 0.807 nan 8.310 nan 0.000 0.492 94 V N 1.716 121.820 119.914 0.315 0.000 2.594 94 V HA -0.079 4.041 4.120 -0.001 0.000 0.253 94 V C 1.936 178.133 176.094 0.172 0.000 1.069 94 V CA 2.366 64.851 62.300 0.308 0.000 1.082 94 V CB -0.367 31.583 31.823 0.213 0.000 0.680 94 V HN 1.011 nan 8.190 nan 0.000 0.469 95 V N -2.904 117.092 119.914 0.137 0.000 3.649 95 V HA 0.374 4.493 4.120 -0.001 0.000 0.275 95 V C 0.962 177.123 176.094 0.111 0.000 1.281 95 V CA 1.023 63.388 62.300 0.108 0.000 1.143 95 V CB 0.395 32.272 31.823 0.090 0.000 0.892 95 V HN 0.387 nan 8.190 nan 0.000 0.441 96 S N -0.298 115.469 115.700 0.112 0.000 2.680 96 S HA 0.312 4.781 4.470 -0.001 0.000 0.153 96 S C 0.468 175.099 174.600 0.052 0.000 1.224 96 S CA -0.488 57.772 58.200 0.099 0.000 1.197 96 S CB -0.389 62.851 63.200 0.068 0.000 1.634 96 S HN 0.676 nan 8.310 nan 0.000 0.422 97 H N 0.402 119.422 119.070 -0.083 0.000 2.555 97 H HA 0.126 4.682 4.556 -0.000 0.000 0.269 97 H C -0.027 175.041 175.328 -0.433 0.000 0.988 97 H CA 1.112 56.982 56.048 -0.297 0.000 1.178 97 H CB 0.347 29.815 29.762 -0.489 0.000 1.373 97 H HN 0.625 nan 8.280 nan 0.000 0.588 98 Y N -0.971 119.390 120.300 0.101 0.000 2.557 98 Y HA 0.168 4.718 4.550 -0.001 0.000 0.247 98 Y C 0.024 175.938 175.900 0.024 0.000 1.164 98 Y CA -0.433 57.705 58.100 0.063 0.000 1.218 98 Y CB 0.922 39.423 38.460 0.069 0.000 1.210 98 Y HN -0.030 nan 8.280 nan 0.000 0.529 99 D N 1.467 121.932 120.400 0.109 0.000 2.432 99 D HA 0.279 4.919 4.640 -0.001 0.000 0.265 99 D C -2.866 173.446 176.300 0.019 0.000 1.160 99 D CA -2.306 51.735 54.000 0.068 0.000 0.911 99 D CB 1.098 41.943 40.800 0.075 0.000 1.052 99 D HN -0.081 nan 8.370 nan 0.000 0.508 100 P HA 0.080 nan 4.420 nan 0.000 0.268 100 P C -0.485 176.819 177.300 0.008 0.000 1.204 100 P CA -0.349 62.744 63.100 -0.012 0.000 0.768 100 P CB 0.894 32.579 31.700 -0.025 0.000 0.842 101 V N 0.726 120.656 119.914 0.026 0.000 3.001 101 V HA 0.514 4.634 4.120 -0.001 0.000 0.314 101 V C -1.853 174.277 176.094 0.059 0.000 1.099 101 V CA -2.292 60.021 62.300 0.022 0.000 0.989 101 V CB 1.798 33.620 31.823 -0.002 0.000 1.040 101 V HN 0.275 nan 8.190 nan 0.000 0.434 102 P HA -0.060 nan 4.420 nan 0.000 0.218 102 P C 0.607 177.965 177.300 0.097 0.000 1.148 102 P CA 2.158 65.287 63.100 0.048 0.000 0.822 102 P CB 0.010 31.706 31.700 -0.006 0.000 0.784 103 T N -7.103 107.435 114.554 -0.027 0.000 2.841 103 T HA 0.458 4.808 4.350 -0.001 0.000 0.296 103 T C -2.610 171.739 174.700 -0.585 0.000 1.166 103 T CA -1.977 59.959 62.100 -0.274 0.000 1.007 103 T CB 1.844 70.534 68.868 -0.298 0.000 1.253 103 T HN -0.321 nan 8.240 nan 0.000 0.511 104 P HA 0.029 nan 4.420 nan 0.000 0.217 104 P C 1.558 178.585 177.300 -0.455 0.000 1.150 104 P CA 0.776 63.314 63.100 -0.937 0.000 0.832 104 P CB 0.081 31.034 31.700 -1.244 0.000 0.787 105 R N 0.040 120.116 120.500 -0.707 0.000 2.096 105 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 105 R C 2.103 178.058 176.300 -0.575 0.000 1.127 105 R CA 1.542 56.994 56.100 -1.081 0.000 0.968 105 R CB -0.826 28.683 30.300 -1.319 0.000 0.861 105 R HN 0.052 nan 8.270 nan 0.000 0.440 106 A N 0.692 123.260 122.820 -0.420 0.000 1.902 106 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 106 A C 2.338 179.798 177.584 -0.207 0.000 1.181 106 A CA 1.717 53.584 52.037 -0.282 0.000 0.623 106 A CB -0.760 18.129 19.000 -0.185 0.000 0.818 106 A HN 0.536 nan 8.150 nan 0.000 0.443 107 A N -0.257 122.463 122.820 -0.166 0.000 1.930 107 A HA 0.194 4.513 4.320 -0.001 0.000 0.217 107 A C 2.488 180.038 177.584 -0.058 0.000 1.175 107 A CA 1.984 53.980 52.037 -0.068 0.000 0.627 107 A CB -0.937 18.059 19.000 -0.006 0.000 0.815 107 A HN 1.027 nan 8.150 nan 0.000 0.443 108 A N -0.130 122.644 122.820 -0.076 0.000 1.898 108 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 108 A C 2.246 179.783 177.584 -0.078 0.000 1.181 108 A CA 1.424 53.459 52.037 -0.003 0.000 0.620 108 A CB -0.448 18.632 19.000 0.132 0.000 0.819 108 A HN 0.540 nan 8.150 nan 0.000 0.442 109 R N -0.532 119.796 120.500 -0.287 0.000 2.096 109 R HA -0.061 4.278 4.340 -0.001 0.000 0.235 109 R C 2.439 178.655 176.300 -0.140 0.000 1.127 109 R CA 1.137 56.906 56.100 -0.553 0.000 0.968 109 R CB -0.451 29.267 30.300 -0.971 0.000 0.861 109 R HN 0.509 nan 8.270 nan 0.000 0.440 110 A N 1.309 124.075 122.820 -0.091 0.000 1.933 110 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 110 A C 2.357 179.975 177.584 0.056 0.000 1.175 110 A CA 1.589 53.630 52.037 0.005 0.000 0.628 110 A CB -0.484 18.514 19.000 -0.004 0.000 0.814 110 A HN 0.387 nan 8.150 nan 0.000 0.444 111 A N -0.541 122.310 122.820 0.051 0.000 1.873 111 A HA 0.003 4.322 4.320 -0.001 0.000 0.215 111 A C 2.214 179.863 177.584 0.108 0.000 1.186 111 A CA 1.710 53.794 52.037 0.078 0.000 0.616 111 A CB -1.006 18.038 19.000 0.074 0.000 0.823 111 A HN 0.376 nan 8.150 nan 0.000 0.442 112 V N 0.806 120.810 119.914 0.150 0.000 2.332 112 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 112 V C 2.217 178.413 176.094 0.170 0.000 1.055 112 V CA 2.406 64.823 62.300 0.195 0.000 1.038 112 V CB -0.857 31.181 31.823 0.359 0.000 0.651 112 V HN 0.512 nan 8.190 nan 0.000 0.450 113 D N -0.465 120.059 120.400 0.205 0.000 2.092 113 D HA -0.176 4.463 4.640 -0.001 0.000 0.193 113 D C 2.277 178.633 176.300 0.093 0.000 0.994 113 D CA 1.267 55.355 54.000 0.147 0.000 0.828 113 D CB -0.299 40.592 40.800 0.151 0.000 0.963 113 D HN 0.386 nan 8.370 nan 0.000 0.450 114 E N 0.608 120.862 120.200 0.089 0.000 2.077 114 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 114 E C 2.351 178.989 176.600 0.065 0.000 0.989 114 E CA 0.450 56.894 56.400 0.073 0.000 0.800 114 E CB -0.205 29.540 29.700 0.075 0.000 0.746 114 E HN 0.308 nan 8.360 nan 0.000 0.452 115 L N 0.256 121.521 121.223 0.070 0.000 2.201 115 L HA -0.105 4.234 4.340 -0.001 0.000 0.212 115 L C 0.875 177.774 176.870 0.047 0.000 1.105 115 L CA 0.612 55.488 54.840 0.059 0.000 0.775 115 L CB -0.301 41.798 42.059 0.066 0.000 0.913 115 L HN 0.146 nan 8.230 nan 0.000 0.440 116 Q N -0.246 119.581 119.800 0.045 0.000 2.439 116 Q HA -0.290 4.049 4.340 -0.001 0.000 0.325 116 Q C 1.105 177.119 176.000 0.024 0.000 1.372 116 Q CA 0.234 56.054 55.803 0.029 0.000 0.909 116 Q CB -1.879 26.875 28.738 0.026 0.000 1.167 116 Q HN 0.703 nan 8.270 nan 0.000 0.418 117 G N -1.922 106.894 108.800 0.027 0.000 2.234 117 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.260 117 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.260 117 G C 0.317 175.235 174.900 0.029 0.000 0.987 117 G CA 0.140 45.254 45.100 0.023 0.000 0.625 117 G HN 1.184 nan 8.290 nan 0.000 0.532 118 A N 1.257 124.096 122.820 0.033 0.000 2.425 118 A HA 0.658 4.977 4.320 -0.001 0.000 0.249 118 A C -1.285 176.323 177.584 0.040 0.000 1.084 118 A CA -0.464 51.593 52.037 0.033 0.000 0.781 118 A CB 0.181 19.201 19.000 0.033 0.000 1.019 118 A HN 0.233 nan 8.150 nan 0.000 0.490 119 P HA 0.183 nan 4.420 nan 0.000 0.269 119 P C -0.455 176.872 177.300 0.046 0.000 1.215 119 P CA -0.210 62.915 63.100 0.041 0.000 0.780 119 P CB 0.450 32.171 31.700 0.035 0.000 0.898 120 L N 2.594 123.849 121.223 0.053 0.000 2.334 120 L HA 0.314 4.654 4.340 -0.001 0.000 0.277 120 L C 0.341 177.240 176.870 0.049 0.000 1.075 120 L CA -0.658 54.214 54.840 0.055 0.000 0.804 120 L CB 0.515 42.612 42.059 0.065 0.000 1.174 120 L HN 0.260 nan 8.230 nan 0.000 0.438 121 L N 0.000 121.249 121.223 0.043 0.000 2.949 121 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 121 L CA 0.000 54.862 54.840 0.036 0.000 0.813 121 L CB 0.000 42.076 42.059 0.029 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502