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 2x1g_1_A DATA FIRST_RESID 64 DATA SEQUENCE PGPQRSVEGW ILFVTSIHEE AQEDEIQEKF CDYGEIKNIH LNXDRRTGFS DATA SEQUENCE KGYALVEYET HKQALAAKEA LNGAEIMGQT IQVDWCFVKG P 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 64 P HA 0.000 nan 4.420 nan 0.000 0.216 64 P C 0.000 177.327 177.300 0.045 0.000 1.155 64 P CA 0.000 63.136 63.100 0.059 0.000 0.800 64 P CB 0.000 31.746 31.700 0.077 0.000 0.726 65 G N 0.486 109.310 108.800 0.041 0.000 2.951 65 G HA2 0.292 4.246 3.960 -0.010 0.000 0.508 65 G HA3 0.292 4.246 3.960 -0.010 0.000 0.508 65 G C -3.288 171.605 174.900 -0.012 0.000 1.203 65 G CA -0.633 44.468 45.100 0.002 0.000 1.209 65 G HN 0.470 nan 8.290 nan 0.000 0.552 66 P HA 0.447 nan 4.420 nan 0.000 0.269 66 P C 0.234 177.638 177.300 0.173 0.000 1.211 66 P CA 0.771 63.792 63.100 -0.131 0.000 0.781 66 P CB 0.530 31.727 31.700 -0.838 0.000 0.877 67 Q N 1.241 121.158 119.800 0.194 0.000 2.323 67 Q HA 0.388 4.722 4.340 -0.010 0.000 0.271 67 Q C -0.446 175.219 176.000 -0.558 0.000 1.048 67 Q CA -0.952 54.805 55.803 -0.077 0.000 0.792 67 Q CB 1.447 30.184 28.738 -0.000 0.000 1.280 67 Q HN 0.485 nan 8.270 nan 0.000 0.441 68 R N 1.465 121.318 120.500 -1.078 0.000 2.491 68 R HA 0.469 4.803 4.340 -0.010 0.000 0.283 68 R C 0.031 175.923 176.300 -0.680 0.000 1.072 68 R CA 0.779 56.011 56.100 -1.446 0.000 1.048 68 R CB 0.555 30.157 30.300 -1.163 0.000 0.983 68 R HN 0.892 nan 8.270 nan 0.000 0.450 69 S N 1.865 117.240 115.700 -0.542 0.000 2.638 69 S HA 0.160 4.624 4.470 -0.010 0.000 0.298 69 S C 1.389 175.830 174.600 -0.266 0.000 1.111 69 S CA -1.032 56.952 58.200 -0.360 0.000 1.027 69 S CB 1.861 64.894 63.200 -0.278 0.000 1.064 69 S HN 0.387 nan 8.310 nan 0.000 0.525 70 V N 1.565 121.353 119.914 -0.211 0.000 2.277 70 V HA -0.243 3.870 4.120 -0.010 0.000 0.253 70 V C 3.199 179.232 176.094 -0.101 0.000 1.067 70 V CA 2.879 65.093 62.300 -0.143 0.000 1.047 70 V CB -1.888 29.865 31.823 -0.117 0.000 0.649 70 V HN 1.045 nan 8.190 nan 0.000 0.447 71 E N -0.850 119.301 120.200 -0.083 0.000 2.371 71 E HA 0.357 4.701 4.350 -0.010 0.000 0.194 71 E C 1.194 177.795 176.600 0.001 0.000 1.012 71 E CA 1.430 57.811 56.400 -0.032 0.000 0.860 71 E CB 0.032 29.720 29.700 -0.019 0.000 0.811 71 E HN 0.988 nan 8.360 nan 0.000 0.502 72 G N -1.609 107.165 108.800 -0.044 0.000 2.366 72 G HA2 0.211 4.165 3.960 -0.010 0.000 0.190 72 G HA3 0.211 4.165 3.960 -0.010 0.000 0.190 72 G C -1.635 173.221 174.900 -0.074 0.000 1.299 72 G CA -0.481 44.621 45.100 0.004 0.000 1.056 72 G HN 0.349 nan 8.290 nan 0.000 0.468 73 W N 0.767 122.211 121.300 0.241 0.000 2.433 73 W HA 0.777 5.435 4.660 -0.004 0.000 0.315 73 W C 0.266 177.027 176.519 0.403 0.000 1.087 73 W CA -0.540 57.003 57.345 0.330 0.000 1.205 73 W CB 1.287 30.990 29.460 0.405 0.000 1.288 73 W HN 0.357 nan 8.180 nan 0.000 0.504 74 I N 4.137 125.089 120.570 0.637 0.000 2.493 74 I HA 0.457 4.621 4.170 -0.010 0.000 0.298 74 I C -0.281 176.178 176.117 0.570 0.000 0.998 74 I CA -1.062 60.569 61.300 0.551 0.000 1.137 74 I CB 1.243 39.554 38.000 0.519 0.000 1.310 74 I HN 0.122 nan 8.210 nan 0.000 0.445 75 L N 4.553 126.027 121.223 0.418 0.000 2.342 75 L HA 0.482 4.815 4.340 -0.010 0.000 0.271 75 L C -1.154 175.893 176.870 0.295 0.000 1.008 75 L CA -0.710 54.310 54.840 0.300 0.000 0.818 75 L CB 2.333 44.510 42.059 0.197 0.000 1.296 75 L HN 0.421 nan 8.230 nan 0.000 0.427 76 F N 2.823 122.802 119.950 0.049 0.000 2.325 76 F HA 0.447 4.967 4.527 -0.011 0.000 0.369 76 F C -0.355 175.457 175.800 0.020 0.000 1.095 76 F CA -0.845 57.158 58.000 0.005 0.000 1.082 76 F CB 0.980 39.938 39.000 -0.071 0.000 1.289 76 F HN -0.027 nan 8.300 nan 0.000 0.462 77 V N 5.392 125.161 119.914 -0.242 0.000 2.432 77 V HA 0.342 4.456 4.120 -0.010 0.000 0.271 77 V C 0.417 176.269 176.094 -0.403 0.000 1.046 77 V CA -0.221 61.940 62.300 -0.232 0.000 0.945 77 V CB 0.689 32.409 31.823 -0.172 0.000 0.992 77 V HN 0.820 nan 8.190 nan 0.000 0.471 78 T N 0.711 115.089 114.554 -0.294 0.000 2.949 78 T HA 0.565 4.909 4.350 -0.010 0.000 0.287 78 T C 0.434 175.074 174.700 -0.099 0.000 1.034 78 T CA -0.065 61.889 62.100 -0.244 0.000 1.018 78 T CB 1.573 70.330 68.868 -0.185 0.000 1.135 78 T HN 1.156 nan 8.240 nan 0.000 0.532 79 S N -0.001 115.664 115.700 -0.058 0.000 3.748 79 S HA -0.136 4.328 4.470 -0.010 0.000 0.329 79 S C -0.070 174.527 174.600 -0.006 0.000 1.104 79 S CA -0.044 58.145 58.200 -0.018 0.000 0.954 79 S CB -2.135 61.061 63.200 -0.006 0.000 0.910 79 S HN 0.670 nan 8.310 nan 0.000 0.494 80 I N 2.462 123.016 120.570 -0.027 0.000 2.365 80 I HA 0.286 4.450 4.170 -0.010 0.000 0.291 80 I C 0.993 177.120 176.117 0.017 0.000 1.004 80 I CA -0.853 60.441 61.300 -0.009 0.000 1.311 80 I CB 0.746 38.707 38.000 -0.064 0.000 1.401 80 I HN 0.425 nan 8.210 nan 0.000 0.491 81 H N 4.663 123.713 119.070 -0.033 0.000 3.119 81 H HA -0.074 4.476 4.556 -0.011 0.000 0.334 81 H C 1.221 176.531 175.328 -0.030 0.000 1.042 81 H CA 1.214 57.246 56.048 -0.027 0.000 1.354 81 H CB 0.928 30.676 29.762 -0.023 0.000 1.285 81 H HN 0.758 nan 8.280 nan 0.000 0.601 82 E N 2.943 122.751 120.200 -0.653 0.000 2.208 82 E HA -0.072 4.271 4.350 -0.010 0.000 0.193 82 E C 1.934 178.410 176.600 -0.207 0.000 0.988 82 E CA 1.294 57.472 56.400 -0.370 0.000 0.828 82 E CB -0.873 28.619 29.700 -0.347 0.000 0.763 82 E HN 0.874 nan 8.360 nan 0.000 0.478 83 E N -0.293 119.787 120.200 -0.200 0.000 2.479 83 E HA 0.635 4.979 4.350 -0.010 0.000 0.193 83 E C 1.315 177.975 176.600 0.100 0.000 1.049 83 E CA 0.333 56.754 56.400 0.035 0.000 0.870 83 E CB -0.248 29.525 29.700 0.123 0.000 0.944 83 E HN 0.914 nan 8.360 nan 0.000 0.492 84 A N 1.095 123.997 122.820 0.136 0.000 2.566 84 A HA 0.342 4.655 4.320 -0.010 0.000 0.245 84 A C 0.366 177.981 177.584 0.050 0.000 1.056 84 A CA 0.199 52.290 52.037 0.091 0.000 0.757 84 A CB -0.016 19.027 19.000 0.073 0.000 0.979 84 A HN 0.527 nan 8.150 nan 0.000 0.508 85 Q N 0.716 120.540 119.800 0.039 0.000 2.297 85 Q HA 0.223 4.556 4.340 -0.010 0.000 0.269 85 Q C 0.750 176.762 176.000 0.020 0.000 1.051 85 Q CA -0.638 55.191 55.803 0.043 0.000 0.869 85 Q CB 1.486 30.252 28.738 0.046 0.000 1.346 85 Q HN 0.920 nan 8.270 nan 0.000 0.457 86 E N 1.082 121.294 120.200 0.020 0.000 2.187 86 E HA -0.325 4.018 4.350 -0.010 0.000 0.199 86 E C 1.460 178.067 176.600 0.011 0.000 1.004 86 E CA 2.110 58.514 56.400 0.007 0.000 0.813 86 E CB 0.050 29.760 29.700 0.017 0.000 0.736 86 E HN 0.855 nan 8.360 nan 0.000 0.468 87 D N 0.237 120.650 120.400 0.020 0.000 2.117 87 D HA -0.186 4.448 4.640 -0.010 0.000 0.198 87 D C 1.797 178.117 176.300 0.032 0.000 0.982 87 D CA 1.406 55.421 54.000 0.025 0.000 0.828 87 D CB -0.525 40.288 40.800 0.021 0.000 0.967 87 D HN 0.288 nan 8.370 nan 0.000 0.464 88 E N -0.366 119.851 120.200 0.028 0.000 2.031 88 E HA 0.028 4.372 4.350 -0.010 0.000 0.193 88 E C 2.534 179.173 176.600 0.065 0.000 0.994 88 E CA 1.690 58.113 56.400 0.040 0.000 0.800 88 E CB -0.498 29.219 29.700 0.029 0.000 0.752 88 E HN 0.661 nan 8.360 nan 0.000 0.447 89 I N 0.564 121.147 120.570 0.022 0.000 2.226 89 I HA -0.181 3.983 4.170 -0.010 0.000 0.245 89 I C 2.315 178.464 176.117 0.053 0.000 1.100 89 I CA 2.159 63.443 61.300 -0.026 0.000 1.374 89 I CB -1.282 36.609 38.000 -0.182 0.000 1.057 89 I HN 0.115 nan 8.210 nan 0.000 0.413 90 Q N 1.252 121.076 119.800 0.040 0.000 2.500 90 Q HA 0.000 4.334 4.340 -0.010 0.000 0.213 90 Q C 1.758 177.833 176.000 0.124 0.000 0.974 90 Q CA 1.978 57.824 55.803 0.072 0.000 0.918 90 Q CB -0.681 28.078 28.738 0.035 0.000 0.980 90 Q HN 0.769 nan 8.270 nan 0.000 0.505 91 E N -0.033 120.249 120.200 0.136 0.000 2.102 91 E HA 0.035 4.379 4.350 -0.010 0.000 0.190 91 E C 1.859 178.562 176.600 0.171 0.000 0.971 91 E CA 1.359 57.835 56.400 0.126 0.000 0.821 91 E CB -0.861 28.893 29.700 0.090 0.000 0.777 91 E HN 0.516 nan 8.360 nan 0.000 0.460 92 K N -0.590 119.964 120.400 0.257 0.000 2.374 92 K HA 0.468 4.782 4.320 -0.010 0.000 0.196 92 K C 1.199 177.930 176.600 0.218 0.000 1.023 92 K CA 0.397 56.821 56.287 0.227 0.000 1.103 92 K CB -0.334 32.274 32.500 0.181 0.000 0.848 92 K HN 0.371 nan 8.250 nan 0.000 0.528 93 F N -0.618 119.429 119.950 0.161 0.000 2.682 93 F HA 0.115 4.635 4.527 -0.012 0.000 0.308 93 F C 1.995 177.957 175.800 0.271 0.000 1.093 93 F CA -0.507 57.634 58.000 0.234 0.000 1.244 93 F CB 0.247 39.323 39.000 0.126 0.000 1.052 93 F HN 0.383 nan 8.300 nan 0.000 0.573 94 C N -2.216 117.280 119.300 0.326 0.000 2.735 94 C HA 0.105 4.558 4.460 -0.010 0.000 0.271 94 C C 2.248 177.366 174.990 0.214 0.000 1.281 94 C CA 0.030 59.188 59.018 0.233 0.000 1.719 94 C CB -0.638 27.186 27.740 0.140 0.000 2.024 94 C HN 0.437 nan 8.230 nan 0.000 0.566 95 D N 0.190 120.710 120.400 0.199 0.000 2.310 95 D HA -0.109 4.524 4.640 -0.010 0.000 0.212 95 D C 0.862 177.099 176.300 -0.106 0.000 0.965 95 D CA 1.120 55.129 54.000 0.015 0.000 0.879 95 D CB -0.175 40.574 40.800 -0.085 0.000 0.921 95 D HN 0.678 nan 8.370 nan 0.000 0.510 96 Y N -0.431 119.919 120.300 0.083 0.000 2.507 96 Y HA 0.412 4.955 4.550 -0.012 0.000 0.254 96 Y C 1.234 177.194 175.900 0.101 0.000 1.171 96 Y CA 0.166 58.279 58.100 0.021 0.000 1.238 96 Y CB 1.193 39.572 38.460 -0.135 0.000 1.148 96 Y HN -0.024 nan 8.280 nan 0.000 0.525 97 G N -0.296 108.716 108.800 0.354 0.000 2.352 97 G HA2 -0.002 3.952 3.960 -0.010 0.000 0.302 97 G HA3 -0.002 3.952 3.960 -0.010 0.000 0.302 97 G C -1.682 173.408 174.900 0.316 0.000 1.370 97 G CA -1.083 44.219 45.100 0.338 0.000 0.918 97 G HN -0.182 nan 8.290 nan 0.000 0.610 98 E N 1.757 122.094 120.200 0.229 0.000 1.893 98 E HA 0.177 4.521 4.350 -0.010 0.000 0.269 98 E C 1.183 177.844 176.600 0.101 0.000 1.129 98 E CA -0.628 55.854 56.400 0.138 0.000 0.904 98 E CB -0.020 29.744 29.700 0.106 0.000 1.077 98 E HN 0.533 nan 8.360 nan 0.000 0.407 99 I N 1.802 122.358 120.570 -0.024 0.000 2.769 99 I HA -0.077 4.087 4.170 -0.010 0.000 0.285 99 I C 1.425 177.500 176.117 -0.069 0.000 1.173 99 I CA 0.268 61.441 61.300 -0.213 0.000 1.389 99 I CB -0.742 37.044 38.000 -0.357 0.000 1.404 99 I HN 0.272 nan 8.210 nan 0.000 0.544 100 K N 6.182 126.575 120.400 -0.012 0.000 2.044 100 K HA -0.134 4.179 4.320 -0.010 0.000 0.210 100 K C 0.900 177.487 176.600 -0.021 0.000 1.049 100 K CA 1.799 58.095 56.287 0.015 0.000 0.927 100 K CB -0.431 32.100 32.500 0.051 0.000 0.713 100 K HN 0.866 nan 8.250 nan 0.000 0.443 101 N N -2.561 116.112 118.700 -0.046 0.000 2.825 101 N HA 0.582 5.316 4.740 -0.010 0.000 0.253 101 N C -1.659 173.804 175.510 -0.080 0.000 1.426 101 N CA -0.194 52.815 53.050 -0.068 0.000 0.851 101 N CB 2.007 40.442 38.487 -0.087 0.000 1.470 101 N HN 0.121 nan 8.380 nan 0.000 0.517 102 I N -0.392 120.131 120.570 -0.077 0.000 2.994 102 I HA 0.493 4.656 4.170 -0.010 0.000 0.306 102 I C -0.834 175.306 176.117 0.038 0.000 1.195 102 I CA -0.596 60.680 61.300 -0.040 0.000 1.001 102 I CB 2.147 40.118 38.000 -0.049 0.000 1.244 102 I HN 0.594 nan 8.210 nan 0.000 0.437 103 H N 2.144 121.208 119.070 -0.011 0.000 3.083 103 H HA 0.546 5.097 4.556 -0.008 0.000 0.339 103 H C -1.927 173.399 175.328 -0.005 0.000 1.020 103 H CA -0.703 55.356 56.048 0.019 0.000 1.360 103 H CB 1.877 31.688 29.762 0.082 0.000 1.811 103 H HN 0.441 nan 8.280 nan 0.000 0.493 104 L N 4.793 126.034 121.223 0.029 0.000 2.401 104 L HA 0.368 4.702 4.340 -0.010 0.000 0.263 104 L C -0.676 176.072 176.870 -0.204 0.000 1.004 104 L CA -0.429 54.353 54.840 -0.096 0.000 0.881 104 L CB 0.326 42.340 42.059 -0.076 0.000 1.219 104 L HN 0.618 nan 8.230 nan 0.000 0.441 108 R N -1.419 119.019 120.500 -0.102 0.000 2.643 108 R HA 1.028 5.361 4.340 -0.010 0.000 0.269 108 R C 1.010 177.273 176.300 -0.061 0.000 1.037 108 R CA 1.032 57.089 56.100 -0.070 0.000 0.894 108 R CB 0.190 30.463 30.300 -0.045 0.000 1.238 108 R HN 2.534 nan 8.270 nan 0.000 0.459 109 R N 0.212 120.681 120.500 -0.051 0.000 3.405 109 R HA -0.180 4.154 4.340 -0.010 0.000 0.258 109 R C 1.176 177.449 176.300 -0.045 0.000 1.030 109 R CA 2.376 58.453 56.100 -0.039 0.000 0.691 109 R CB -3.163 27.122 30.300 -0.024 0.000 1.093 109 R HN 2.553 nan 8.270 nan 0.000 0.448 110 T N -4.130 110.378 114.554 -0.076 0.000 6.885 110 T HA -0.158 4.185 4.350 -0.010 0.000 0.286 110 T C 1.175 175.824 174.700 -0.084 0.000 2.119 110 T CA 1.978 64.019 62.100 -0.098 0.000 3.358 110 T CB -1.419 67.422 68.868 -0.045 0.000 1.764 110 T HN 2.364 nan 8.240 nan 0.000 1.202 111 G N -0.597 108.165 108.800 -0.063 0.000 2.358 111 G HA2 0.487 4.441 3.960 -0.010 0.000 0.273 111 G HA3 0.487 4.441 3.960 -0.010 0.000 0.273 111 G C 0.590 175.464 174.900 -0.044 0.000 1.215 111 G CA -0.583 44.510 45.100 -0.012 0.000 0.910 111 G HN 0.214 nan 8.290 nan 0.000 0.467 112 F N 1.703 121.612 119.950 -0.068 0.000 2.202 112 F HA -0.031 4.489 4.527 -0.011 0.000 0.301 112 F C 1.734 177.477 175.800 -0.095 0.000 1.082 112 F CA 1.343 59.301 58.000 -0.069 0.000 1.313 112 F CB 0.269 39.238 39.000 -0.053 0.000 1.024 112 F HN 0.286 nan 8.300 nan 0.000 0.495 113 S N -1.787 113.930 115.700 0.029 0.000 2.661 113 S HA 0.401 4.865 4.470 -0.010 0.000 0.285 113 S C 0.219 174.730 174.600 -0.147 0.000 1.138 113 S CA -0.806 57.345 58.200 -0.081 0.000 0.855 113 S CB 2.318 65.475 63.200 -0.072 0.000 1.136 113 S HN -0.131 nan 8.310 nan 0.000 0.484 114 K N 0.569 120.810 120.400 -0.265 0.000 2.387 114 K HA 0.383 4.697 4.320 -0.010 0.000 0.203 114 K C 0.968 177.412 176.600 -0.260 0.000 1.030 114 K CA 0.672 56.788 56.287 -0.285 0.000 1.099 114 K CB -0.205 32.031 32.500 -0.441 0.000 0.863 114 K HN 0.983 nan 8.250 nan 0.000 0.529 115 G N 0.391 109.049 108.800 -0.236 0.000 2.159 115 G HA2 -0.299 3.655 3.960 -0.010 0.000 0.256 115 G HA3 -0.299 3.655 3.960 -0.010 0.000 0.256 115 G C -0.284 174.558 174.900 -0.098 0.000 0.977 115 G CA 0.904 45.928 45.100 -0.126 0.000 0.652 115 G HN 0.426 nan 8.290 nan 0.000 0.531 116 Y N -2.459 117.747 120.300 -0.158 0.000 2.625 116 Y HA 0.863 5.406 4.550 -0.011 0.000 0.338 116 Y C -0.333 175.446 175.900 -0.201 0.000 1.123 116 Y CA -1.798 56.130 58.100 -0.287 0.000 1.046 116 Y CB 0.978 39.182 38.460 -0.427 0.000 1.299 116 Y HN 1.172 nan 8.280 nan 0.000 0.464 117 A N 2.099 124.929 122.820 0.016 0.000 2.547 117 A HA 0.702 5.015 4.320 -0.010 0.000 0.297 117 A C -2.059 175.602 177.584 0.128 0.000 1.056 117 A CA -0.941 51.124 52.037 0.047 0.000 0.688 117 A CB 1.336 20.262 19.000 -0.123 0.000 1.282 117 A HN 0.837 nan 8.150 nan 0.000 0.400 118 L N 2.703 124.070 121.223 0.240 0.000 2.314 118 L HA 0.352 4.686 4.340 -0.010 0.000 0.275 118 L C -0.653 176.313 176.870 0.161 0.000 1.068 118 L CA -0.674 54.333 54.840 0.279 0.000 0.894 118 L CB 0.866 43.150 42.059 0.375 0.000 1.275 118 L HN 0.450 nan 8.230 nan 0.000 0.432 119 V N 2.572 122.538 119.914 0.087 0.000 2.461 119 V HA 0.193 4.307 4.120 -0.010 0.000 0.275 119 V C 0.261 176.431 176.094 0.127 0.000 1.047 119 V CA -0.354 61.953 62.300 0.013 0.000 0.955 119 V CB 1.556 33.341 31.823 -0.064 0.000 0.988 119 V HN 0.672 nan 8.190 nan 0.000 0.471 120 E N 3.751 123.968 120.200 0.029 0.000 2.187 120 E HA 0.490 4.833 4.350 -0.010 0.000 0.268 120 E C -1.848 174.769 176.600 0.030 0.000 0.896 120 E CA -0.632 55.847 56.400 0.131 0.000 0.766 120 E CB 1.360 31.127 29.700 0.112 0.000 1.142 120 E HN 0.629 nan 8.360 nan 0.000 0.408 121 Y N 1.979 122.430 120.300 0.251 0.000 2.352 121 Y HA 0.265 4.808 4.550 -0.013 0.000 0.339 121 Y C 1.476 177.535 175.900 0.264 0.000 0.992 121 Y CA 0.151 58.393 58.100 0.237 0.000 1.100 121 Y CB 1.788 40.389 38.460 0.236 0.000 1.192 121 Y HN 0.791 nan 8.280 nan 0.000 0.458 122 E N 1.124 121.532 120.200 0.347 0.000 2.097 122 E HA -0.153 4.191 4.350 -0.010 0.000 0.196 122 E C 1.270 178.087 176.600 0.361 0.000 1.000 122 E CA 1.994 58.560 56.400 0.276 0.000 0.804 122 E CB -0.705 29.114 29.700 0.198 0.000 0.740 122 E HN 0.664 nan 8.360 nan 0.000 0.454 123 T N -4.011 110.770 114.554 0.378 0.000 2.891 123 T HA 0.323 4.667 4.350 -0.010 0.000 0.294 123 T C 0.984 175.936 174.700 0.420 0.000 1.065 123 T CA 0.419 62.734 62.100 0.359 0.000 0.936 123 T CB 1.253 70.252 68.868 0.218 0.000 1.415 123 T HN 0.395 nan 8.240 nan 0.000 0.572 124 H N -1.071 118.009 119.070 0.016 0.000 3.091 124 H HA 0.271 4.820 4.556 -0.011 0.000 0.249 124 H C 2.139 177.367 175.328 -0.165 0.000 0.985 124 H CA 0.947 56.745 56.048 -0.416 0.000 1.177 124 H CB -0.454 28.634 29.762 -1.123 0.000 1.456 124 H HN 0.688 nan 8.280 nan 0.000 0.467 125 K N 1.573 121.999 120.400 0.044 0.000 2.057 125 K HA -0.105 4.209 4.320 -0.010 0.000 0.207 125 K C 2.138 178.683 176.600 -0.092 0.000 1.049 125 K CA 1.764 58.062 56.287 0.018 0.000 0.931 125 K CB -0.704 31.830 32.500 0.056 0.000 0.714 125 K HN 0.601 nan 8.250 nan 0.000 0.440 126 Q N -0.648 119.086 119.800 -0.109 0.000 2.096 126 Q HA 0.125 4.459 4.340 -0.010 0.000 0.197 126 Q C 2.656 178.282 176.000 -0.623 0.000 0.964 126 Q CA 0.965 56.610 55.803 -0.264 0.000 0.838 126 Q CB -0.207 28.436 28.738 -0.158 0.000 0.906 126 Q HN 0.575 nan 8.270 nan 0.000 0.444 127 A N 1.383 123.898 122.820 -0.509 0.000 1.892 127 A HA -0.210 4.104 4.320 -0.010 0.000 0.218 127 A C 2.096 179.316 177.584 -0.607 0.000 1.188 127 A CA 1.532 53.290 52.037 -0.465 0.000 0.631 127 A CB -0.645 18.431 19.000 0.127 0.000 0.822 127 A HN 0.352 nan 8.150 nan 0.000 0.447 128 L N -0.488 120.451 121.223 -0.473 0.000 2.044 128 L HA 0.091 4.424 4.340 -0.010 0.000 0.205 128 L C 2.642 179.289 176.870 -0.372 0.000 1.075 128 L CA 2.177 56.761 54.840 -0.427 0.000 0.747 128 L CB -1.045 40.903 42.059 -0.185 0.000 0.903 128 L HN 0.326 nan 8.230 nan 0.000 0.435 129 A N -0.108 122.538 122.820 -0.290 0.000 1.917 129 A HA -0.204 4.110 4.320 -0.010 0.000 0.219 129 A C 2.449 179.765 177.584 -0.446 0.000 1.182 129 A CA 2.343 54.262 52.037 -0.197 0.000 0.633 129 A CB -1.280 17.716 19.000 -0.007 0.000 0.819 129 A HN 0.633 nan 8.150 nan 0.000 0.448 130 A N -0.707 121.672 122.820 -0.735 0.000 1.872 130 A HA -0.101 4.213 4.320 -0.010 0.000 0.214 130 A C 2.220 179.371 177.584 -0.722 0.000 1.187 130 A CA 2.344 53.720 52.037 -1.100 0.000 0.614 130 A CB -0.751 17.672 19.000 -0.962 0.000 0.826 130 A HN 0.489 nan 8.150 nan 0.000 0.442 131 K N -0.019 120.026 120.400 -0.592 0.000 2.127 131 K HA -0.207 4.107 4.320 -0.010 0.000 0.208 131 K C 1.868 178.242 176.600 -0.376 0.000 1.047 131 K CA 2.257 58.238 56.287 -0.510 0.000 0.927 131 K CB -0.554 31.485 32.500 -0.768 0.000 0.716 131 K HN 0.787 nan 8.250 nan 0.000 0.450 132 E N -1.276 118.721 120.200 -0.338 0.000 2.086 132 E HA 0.142 4.486 4.350 -0.010 0.000 0.190 132 E C 2.187 178.668 176.600 -0.199 0.000 0.975 132 E CA 0.808 57.078 56.400 -0.217 0.000 0.813 132 E CB -0.161 29.447 29.700 -0.153 0.000 0.768 132 E HN 0.532 nan 8.360 nan 0.000 0.457 133 A N 0.607 123.272 122.820 -0.257 0.000 2.016 133 A HA 0.002 4.316 4.320 -0.010 0.000 0.217 133 A C 1.838 179.278 177.584 -0.240 0.000 1.162 133 A CA 0.698 52.623 52.037 -0.187 0.000 0.662 133 A CB -0.085 18.882 19.000 -0.055 0.000 0.812 133 A HN 0.128 nan 8.150 nan 0.000 0.450 134 L N -0.400 120.586 121.223 -0.395 0.000 2.667 134 L HA 0.120 4.454 4.340 -0.010 0.000 0.232 134 L C 1.767 178.525 176.870 -0.187 0.000 1.138 134 L CA -0.128 54.502 54.840 -0.350 0.000 0.921 134 L CB -0.129 41.528 42.059 -0.669 0.000 1.180 134 L HN 0.291 nan 8.230 nan 0.000 0.487 135 N N 1.126 119.729 118.700 -0.162 0.000 2.166 135 N HA -0.117 4.617 4.740 -0.010 0.000 0.186 135 N C 1.707 177.183 175.510 -0.057 0.000 1.019 135 N CA 1.569 54.559 53.050 -0.100 0.000 0.856 135 N CB 0.086 38.511 38.487 -0.103 0.000 0.993 135 N HN 0.258 nan 8.380 nan 0.000 0.426 136 G N -1.293 107.474 108.800 -0.054 0.000 3.126 136 G HA2 0.399 4.353 3.960 -0.010 0.000 0.224 136 G HA3 0.399 4.353 3.960 -0.010 0.000 0.224 136 G C 0.190 175.079 174.900 -0.019 0.000 1.142 136 G CA 0.257 45.339 45.100 -0.030 0.000 0.759 136 G HN 0.471 nan 8.290 nan 0.000 0.550 137 A N 0.039 122.845 122.820 -0.023 0.000 2.624 137 A HA 0.413 4.727 4.320 -0.010 0.000 0.231 137 A C 0.641 178.233 177.584 0.013 0.000 1.034 137 A CA 1.203 53.239 52.037 -0.002 0.000 0.754 137 A CB -0.109 18.899 19.000 0.014 0.000 0.953 137 A HN 0.939 nan 8.150 nan 0.000 0.509 138 E N 1.476 121.684 120.200 0.012 0.000 3.037 138 E HA 0.492 4.836 4.350 -0.010 0.000 0.220 138 E C -0.596 176.005 176.600 0.002 0.000 1.142 138 E CA -0.082 56.322 56.400 0.006 0.000 0.888 138 E CB 0.566 30.264 29.700 -0.004 0.000 1.329 138 E HN 1.509 nan 8.360 nan 0.000 0.409 139 I N 2.975 123.554 120.570 0.015 0.000 2.488 139 I HA 0.500 4.664 4.170 -0.010 0.000 0.299 139 I C 1.067 177.153 176.117 -0.052 0.000 0.984 139 I CA -0.558 60.743 61.300 0.002 0.000 1.250 139 I CB 0.810 38.837 38.000 0.044 0.000 1.389 139 I HN 0.866 nan 8.210 nan 0.000 0.488 140 M N 5.114 124.647 119.600 -0.111 0.000 2.333 140 M HA -0.262 4.212 4.480 -0.010 0.000 0.199 140 M C 1.207 177.261 176.300 -0.410 0.000 0.376 140 M CA 1.234 56.362 55.300 -0.286 0.000 0.440 140 M CB -2.384 30.027 32.600 -0.316 0.000 1.506 140 M HN 1.573 nan 8.290 nan 0.000 0.889 141 G N -0.587 108.095 108.800 -0.196 0.000 2.579 141 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.222 141 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.222 141 G C -0.034 174.841 174.900 -0.043 0.000 1.201 141 G CA 0.594 45.617 45.100 -0.130 0.000 0.710 141 G HN 0.572 nan 8.290 nan 0.000 0.516 142 Q N 1.327 121.126 119.800 -0.002 0.000 2.227 142 Q HA 0.598 4.932 4.340 -0.010 0.000 0.245 142 Q C -0.061 175.956 176.000 0.028 0.000 0.926 142 Q CA 0.005 55.836 55.803 0.047 0.000 0.895 142 Q CB 0.816 29.620 28.738 0.111 0.000 1.230 142 Q HN 0.334 nan 8.270 nan 0.000 0.450 143 T N 3.190 117.758 114.554 0.024 0.000 2.913 143 T HA 0.434 4.777 4.350 -0.010 0.000 0.287 143 T C 0.222 174.935 174.700 0.021 0.000 1.008 143 T CA -0.473 61.637 62.100 0.017 0.000 1.067 143 T CB 0.360 69.233 68.868 0.008 0.000 0.996 143 T HN 0.553 nan 8.240 nan 0.000 0.513 144 I N -0.394 120.190 120.570 0.022 0.000 3.100 144 I HA 0.831 4.995 4.170 -0.010 0.000 0.312 144 I C -0.754 175.367 176.117 0.005 0.000 1.063 144 I CA -1.390 59.923 61.300 0.022 0.000 1.031 144 I CB 1.869 39.904 38.000 0.059 0.000 1.243 144 I HN 0.346 nan 8.210 nan 0.000 0.483 145 Q N 2.225 122.020 119.800 -0.008 0.000 2.303 145 Q HA 0.510 4.844 4.340 -0.010 0.000 0.267 145 Q C -1.946 174.040 176.000 -0.024 0.000 1.011 145 Q CA -0.493 55.299 55.803 -0.019 0.000 0.740 145 Q CB 1.876 30.602 28.738 -0.020 0.000 1.250 145 Q HN 0.637 nan 8.270 nan 0.000 0.458 146 V N 4.582 124.481 119.914 -0.026 0.000 2.370 146 V HA 0.563 4.676 4.120 -0.010 0.000 0.279 146 V C -0.315 175.726 176.094 -0.087 0.000 1.029 146 V CA -0.373 61.910 62.300 -0.029 0.000 0.870 146 V CB 1.467 33.266 31.823 -0.040 0.000 0.984 146 V HN 0.785 nan 8.190 nan 0.000 0.451 147 D N 2.140 122.516 120.400 -0.040 0.000 2.523 147 D HA 0.332 4.966 4.640 -0.010 0.000 0.236 147 D C -0.921 175.386 176.300 0.011 0.000 1.094 147 D CA -0.470 53.510 54.000 -0.033 0.000 0.942 147 D CB 2.203 43.063 40.800 0.100 0.000 1.447 147 D HN 0.442 nan 8.370 nan 0.000 0.479 148 W N 0.824 122.192 121.300 0.115 0.000 2.253 148 W HA 0.107 4.761 4.660 -0.009 0.000 0.322 148 W C 1.716 178.301 176.519 0.109 0.000 1.342 148 W CA -0.663 56.772 57.345 0.149 0.000 1.218 148 W CB 0.704 30.259 29.460 0.159 0.000 1.205 148 W HN 0.405 nan 8.180 nan 0.000 0.551 149 C N 3.575 123.096 119.300 0.368 0.000 2.489 149 C HA 0.042 4.495 4.460 -0.010 0.000 0.279 149 C C 0.783 175.558 174.990 -0.358 0.000 1.266 149 C CA 0.378 59.361 59.018 -0.059 0.000 1.707 149 C CB -0.949 26.715 27.740 -0.126 0.000 2.059 149 C HN 0.438 nan 8.230 nan 0.000 0.481 150 F N 0.632 120.685 119.950 0.170 0.000 2.444 150 F HA 0.565 5.091 4.527 -0.003 0.000 0.342 150 F C 0.267 176.119 175.800 0.086 0.000 1.121 150 F CA -0.630 57.415 58.000 0.076 0.000 0.997 150 F CB 0.966 39.979 39.000 0.022 0.000 1.130 150 F HN -0.142 nan 8.300 nan 0.000 0.454 151 V N 1.537 121.568 119.914 0.196 0.000 3.234 151 V HA 0.413 4.526 4.120 -0.010 0.000 0.317 151 V C 0.112 176.265 176.094 0.098 0.000 1.081 151 V CA -0.994 61.382 62.300 0.127 0.000 1.037 151 V CB 1.767 33.643 31.823 0.089 0.000 1.148 151 V HN 0.596 nan 8.190 nan 0.000 0.453 152 K N -0.503 119.932 120.400 0.058 0.000 3.135 152 K HA 0.716 5.030 4.320 -0.010 0.000 0.210 152 K C -0.121 176.493 176.600 0.024 0.000 1.176 152 K CA 0.085 56.392 56.287 0.033 0.000 1.064 152 K CB 0.067 32.578 32.500 0.018 0.000 1.009 152 K HN 2.140 nan 8.250 nan 0.000 0.472 153 G N 1.404 110.221 108.800 0.028 0.000 2.339 153 G HA2 0.256 4.209 3.960 -0.010 0.000 0.381 153 G HA3 0.256 4.209 3.960 -0.010 0.000 0.381 153 G C -2.942 171.971 174.900 0.021 0.000 1.400 153 G CA -0.363 44.748 45.100 0.019 0.000 1.002 153 G HN 0.515 nan 8.290 nan 0.000 0.633 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.108 63.100 0.014 0.000 0.800 154 P CB 0.000 31.706 31.700 0.010 0.000 0.726