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 2v9t_1_A DATA FIRST_RESID 60 DATA SEQUENCE SLRQEDFPPR IVEHPSDLIV SKGEPATLNc KAEGRPTPTI EWYKGGERVE DATA SEQUENCE TDKDDPRSHR MLLPSGSLFF LRIVHGRKSR PDEGVYVcVA RNYLGEAVSH DATA SEQUENCE DASLEVA 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 60 S HA 0.000 nan 4.470 nan 0.000 0.327 60 S C 0.000 174.597 174.600 -0.006 0.000 1.055 60 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 60 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 61 L N 2.065 123.285 121.223 -0.006 0.000 5.333 61 L HA 0.279 4.618 4.340 -0.001 0.000 0.239 61 L C -0.673 176.194 176.870 -0.006 0.000 1.175 61 L CA -0.022 54.812 54.840 -0.010 0.000 1.099 61 L CB -0.184 41.867 42.059 -0.013 0.000 1.686 61 L HN 0.810 nan 8.230 nan 0.000 0.499 62 R N 2.408 122.905 120.500 -0.005 0.000 2.457 62 R HA 0.745 5.085 4.340 -0.001 0.000 0.284 62 R C -0.556 175.745 176.300 0.002 0.000 1.024 62 R CA -0.712 55.390 56.100 0.004 0.000 1.025 62 R CB 1.481 31.787 30.300 0.009 0.000 1.063 62 R HN 0.568 nan 8.270 nan 0.000 0.493 63 Q N 2.397 122.211 119.800 0.022 0.000 2.398 63 Q HA 0.178 4.518 4.340 -0.001 0.000 0.251 63 Q C -1.049 174.999 176.000 0.080 0.000 0.999 63 Q CA -0.270 55.556 55.803 0.040 0.000 0.874 63 Q CB 1.177 29.957 28.738 0.070 0.000 1.215 63 Q HN 0.540 nan 8.270 nan 0.000 0.470 64 E N 2.005 122.251 120.200 0.077 0.000 2.345 64 E HA 0.148 4.498 4.350 -0.001 0.000 0.259 64 E C -0.587 176.138 176.600 0.209 0.000 1.117 64 E CA -0.408 56.057 56.400 0.109 0.000 0.913 64 E CB 0.554 30.299 29.700 0.075 0.000 1.057 64 E HN 0.594 nan 8.360 nan 0.000 0.432 65 D N 0.890 121.403 120.400 0.188 0.000 2.472 65 D HA 0.157 4.797 4.640 -0.001 0.000 0.237 65 D C -0.170 176.273 176.300 0.238 0.000 1.141 65 D CA 0.645 54.758 54.000 0.190 0.000 0.875 65 D CB -0.011 40.898 40.800 0.183 0.000 1.192 65 D HN 0.218 nan 8.370 nan 0.000 0.450 66 F N -0.731 119.177 119.950 -0.070 0.000 2.654 66 F HA 0.566 5.093 4.527 -0.000 0.000 0.308 66 F C -3.017 172.703 175.800 -0.133 0.000 1.108 66 F CA -2.554 55.389 58.000 -0.094 0.000 0.957 66 F CB 0.951 39.918 39.000 -0.055 0.000 1.309 66 F HN 0.038 nan 8.300 nan 0.000 0.446 67 P HA 0.300 nan 4.420 nan 0.000 0.272 67 P C -2.839 174.329 177.300 -0.220 0.000 1.240 67 P CA -1.342 61.631 63.100 -0.211 0.000 0.791 67 P CB 0.265 31.898 31.700 -0.111 0.000 0.978 68 P HA 0.283 nan 4.420 nan 0.000 0.271 68 P C -0.305 176.951 177.300 -0.074 0.000 1.218 68 P CA 0.152 63.144 63.100 -0.180 0.000 0.780 68 P CB 0.524 32.129 31.700 -0.159 0.000 0.901 69 R N 2.742 123.216 120.500 -0.044 0.000 2.533 69 R HA 0.371 4.711 4.340 -0.001 0.000 0.288 69 R C -0.891 175.365 176.300 -0.072 0.000 1.039 69 R CA -0.725 55.366 56.100 -0.015 0.000 0.909 69 R CB 1.056 31.398 30.300 0.071 0.000 1.195 69 R HN 0.314 nan 8.270 nan 0.000 0.438 70 I N 6.644 127.128 120.570 -0.144 0.000 2.436 70 I HA 0.014 4.183 4.170 -0.001 0.000 0.289 70 I C 1.522 177.483 176.117 -0.259 0.000 1.083 70 I CA 0.180 61.304 61.300 -0.292 0.000 1.372 70 I CB 1.024 38.674 38.000 -0.582 0.000 1.408 70 I HN 0.604 nan 8.210 nan 0.000 0.516 71 V N 2.600 122.408 119.914 -0.177 0.000 3.431 71 V HA 0.282 4.402 4.120 -0.001 0.000 0.253 71 V C 0.660 176.704 176.094 -0.082 0.000 1.184 71 V CA 0.269 62.517 62.300 -0.087 0.000 1.104 71 V CB 0.023 31.833 31.823 -0.021 0.000 0.799 71 V HN 0.784 nan 8.190 nan 0.000 0.462 72 E N 0.534 120.651 120.200 -0.138 0.000 2.216 72 E HA 0.362 4.712 4.350 -0.001 0.000 0.260 72 E C -1.131 175.376 176.600 -0.154 0.000 0.880 72 E CA -0.737 55.621 56.400 -0.069 0.000 0.765 72 E CB 1.028 30.728 29.700 0.001 0.000 1.174 72 E HN 0.670 nan 8.360 nan 0.000 0.417 73 H N 3.334 122.401 119.070 -0.006 0.000 2.551 73 H HA 0.236 4.792 4.556 -0.001 0.000 0.358 73 H C -1.927 173.461 175.328 0.099 0.000 1.151 73 H CA -1.158 54.889 56.048 -0.002 0.000 1.374 73 H CB 0.317 30.049 29.762 -0.051 0.000 1.473 73 H HN 0.397 nan 8.280 nan 0.000 0.574 74 P HA 0.012 nan 4.420 nan 0.000 0.269 74 P C -0.765 176.680 177.300 0.243 0.000 1.209 74 P CA -0.237 63.045 63.100 0.302 0.000 0.776 74 P CB 0.798 32.771 31.700 0.455 0.000 0.876 75 S N 0.286 116.092 115.700 0.178 0.000 2.568 75 S HA 0.374 4.844 4.470 -0.001 0.000 0.302 75 S C -0.463 174.200 174.600 0.106 0.000 1.082 75 S CA -0.929 57.354 58.200 0.139 0.000 1.009 75 S CB 0.729 63.994 63.200 0.109 0.000 1.069 75 S HN 0.239 nan 8.310 nan 0.000 0.500 76 D N 0.894 121.350 120.400 0.092 0.000 2.548 76 D HA 0.322 4.961 4.640 -0.001 0.000 0.231 76 D C -0.551 175.771 176.300 0.036 0.000 1.142 76 D CA 0.476 54.516 54.000 0.067 0.000 0.866 76 D CB 0.240 41.073 40.800 0.054 0.000 1.190 76 D HN 0.450 nan 8.370 nan 0.000 0.469 77 L N 2.739 123.969 121.223 0.012 0.000 2.431 77 L HA 0.500 4.839 4.340 -0.001 0.000 0.266 77 L C -1.276 175.571 176.870 -0.038 0.000 0.978 77 L CA -0.507 54.322 54.840 -0.019 0.000 0.822 77 L CB 1.733 43.763 42.059 -0.049 0.000 1.310 77 L HN 0.323 nan 8.230 nan 0.000 0.409 78 I N 5.060 125.606 120.570 -0.040 0.000 2.404 78 I HA 0.697 4.866 4.170 -0.001 0.000 0.293 78 I C -0.774 175.303 176.117 -0.066 0.000 0.992 78 I CA -0.799 60.469 61.300 -0.053 0.000 1.149 78 I CB 1.933 39.911 38.000 -0.038 0.000 1.315 78 I HN 0.419 nan 8.210 nan 0.000 0.446 79 V N 4.746 124.604 119.914 -0.094 0.000 3.188 79 V HA 0.566 4.686 4.120 -0.001 0.000 0.305 79 V C -0.742 175.286 176.094 -0.110 0.000 1.232 79 V CA -0.163 62.079 62.300 -0.096 0.000 1.043 79 V CB 2.846 34.595 31.823 -0.123 0.000 1.068 79 V HN 0.758 nan 8.190 nan 0.000 0.439 80 S N 2.510 118.158 115.700 -0.087 0.000 2.638 80 S HA 0.488 4.957 4.470 -0.001 0.000 0.298 80 S C -0.606 173.949 174.600 -0.075 0.000 1.111 80 S CA -0.620 57.526 58.200 -0.089 0.000 1.027 80 S CB 1.454 64.621 63.200 -0.054 0.000 1.064 80 S HN 0.796 nan 8.310 nan 0.000 0.525 81 K N 0.506 120.869 120.400 -0.062 0.000 2.543 81 K HA 0.095 4.415 4.320 -0.001 0.000 0.279 81 K C 1.221 177.819 176.600 -0.003 0.000 1.001 81 K CA 1.339 57.624 56.287 -0.003 0.000 1.088 81 K CB -0.327 32.207 32.500 0.057 0.000 0.863 81 K HN 0.954 nan 8.250 nan 0.000 0.488 82 G N 2.888 111.688 108.800 0.000 0.000 2.253 82 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.251 82 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.251 82 G C -0.197 174.703 174.900 0.001 0.000 0.998 82 G CA 0.334 45.435 45.100 0.001 0.000 0.621 82 G HN 0.683 nan 8.290 nan 0.000 0.524 83 E N 2.124 122.318 120.200 -0.009 0.000 2.319 83 E HA 0.449 4.799 4.350 -0.001 0.000 0.268 83 E C -2.198 174.401 176.600 -0.002 0.000 1.050 83 E CA -1.715 54.683 56.400 -0.003 0.000 0.878 83 E CB 1.412 31.103 29.700 -0.014 0.000 1.066 83 E HN 0.246 nan 8.360 nan 0.000 0.406 84 P HA 0.222 nan 4.420 nan 0.000 0.276 84 P C -1.418 175.917 177.300 0.059 0.000 1.244 84 P CA -0.318 62.816 63.100 0.057 0.000 0.801 84 P CB 1.072 32.881 31.700 0.182 0.000 1.006 85 A N 0.948 123.821 122.820 0.087 0.000 2.574 85 A HA 0.696 5.016 4.320 -0.001 0.000 0.297 85 A C -0.974 176.752 177.584 0.236 0.000 1.062 85 A CA -0.398 51.678 52.037 0.065 0.000 0.686 85 A CB 1.142 20.040 19.000 -0.170 0.000 1.285 85 A HN 0.415 nan 8.150 nan 0.000 0.403 86 T N 2.073 116.725 114.554 0.163 0.000 2.881 86 T HA 0.600 4.950 4.350 -0.001 0.000 0.290 86 T C -0.768 173.950 174.700 0.031 0.000 1.000 86 T CA -0.261 61.930 62.100 0.152 0.000 0.978 86 T CB 0.904 69.854 68.868 0.137 0.000 0.997 86 T HN 0.488 nan 8.240 nan 0.000 0.443 87 L N 3.631 124.811 121.223 -0.071 0.000 2.313 87 L HA 0.522 4.862 4.340 -0.001 0.000 0.283 87 L C 0.245 177.156 176.870 0.069 0.000 1.013 87 L CA -1.005 53.792 54.840 -0.072 0.000 0.816 87 L CB 1.149 43.026 42.059 -0.303 0.000 1.236 87 L HN 0.523 nan 8.230 nan 0.000 0.419 88 N N 1.554 120.382 118.700 0.214 0.000 2.492 88 N HA 0.401 5.141 4.740 -0.001 0.000 0.289 88 N C -1.062 174.669 175.510 0.368 0.000 1.133 88 N CA -0.329 52.873 53.050 0.253 0.000 0.961 88 N CB 2.428 40.997 38.487 0.138 0.000 1.186 88 N HN 0.504 nan 8.380 nan 0.000 0.493 89 c N 1.834 120.597 118.600 0.271 0.000 3.171 89 c HA 0.225 4.795 4.570 -0.001 0.000 0.336 89 c C -0.530 173.557 174.090 -0.005 0.000 1.035 89 c CA -0.841 55.536 56.329 0.079 0.000 1.361 89 c CB -0.617 41.848 42.510 -0.075 0.000 1.804 89 c HN 0.681 nan 8.230 nan 0.000 0.535 90 K N 3.967 124.341 120.400 -0.042 0.000 2.253 90 K HA 0.740 5.060 4.320 -0.001 0.000 0.277 90 K C -0.203 176.339 176.600 -0.097 0.000 1.053 90 K CA 0.012 56.270 56.287 -0.047 0.000 0.892 90 K CB 1.161 33.648 32.500 -0.020 0.000 1.102 90 K HN 0.804 nan 8.250 nan 0.000 0.469 91 A N 4.467 127.234 122.820 -0.089 0.000 2.330 91 A HA 0.365 4.685 4.320 -0.001 0.000 0.327 91 A C -0.838 176.709 177.584 -0.061 0.000 1.155 91 A CA -0.739 51.238 52.037 -0.100 0.000 0.803 91 A CB 0.828 19.750 19.000 -0.130 0.000 1.208 91 A HN 0.841 nan 8.150 nan 0.000 0.477 92 E N 0.212 120.399 120.200 -0.022 0.000 2.283 92 E HA 0.647 4.997 4.350 -0.001 0.000 0.267 92 E C 0.201 176.698 176.600 -0.172 0.000 1.045 92 E CA 0.029 56.453 56.400 0.039 0.000 0.884 92 E CB 1.718 31.564 29.700 0.242 0.000 1.106 92 E HN 1.104 nan 8.360 nan 0.000 0.408 93 G N 0.928 109.415 108.800 -0.523 0.000 2.358 93 G HA2 0.247 4.206 3.960 -0.001 0.000 0.303 93 G HA3 0.247 4.206 3.960 -0.001 0.000 0.303 93 G C -1.730 172.613 174.900 -0.929 0.000 1.537 93 G CA -0.987 43.341 45.100 -1.287 0.000 0.928 93 G HN 0.407 nan 8.290 nan 0.000 0.656 94 R N 1.573 121.502 120.500 -0.951 0.000 2.510 94 R HA 0.573 4.913 4.340 -0.001 0.000 0.287 94 R C -2.961 173.244 176.300 -0.158 0.000 1.084 94 R CA -1.527 54.390 56.100 -0.305 0.000 0.934 94 R CB 2.541 32.836 30.300 -0.008 0.000 1.201 94 R HN 0.363 nan 8.270 nan 0.000 0.431 95 P HA 0.020 nan 4.420 nan 0.000 0.270 95 P C -0.644 176.600 177.300 -0.093 0.000 1.223 95 P CA 0.038 63.130 63.100 -0.012 0.000 0.785 95 P CB 0.542 32.284 31.700 0.070 0.000 0.923 96 T N 3.962 118.476 114.554 -0.066 0.000 2.800 96 T HA 0.048 4.397 4.350 -0.001 0.000 0.283 96 T C -2.038 172.612 174.700 -0.084 0.000 0.999 96 T CA -0.344 61.708 62.100 -0.079 0.000 1.176 96 T CB -0.996 67.849 68.868 -0.039 0.000 0.973 96 T HN 0.327 nan 8.240 nan 0.000 0.519 97 P HA 0.166 nan 4.420 nan 0.000 0.269 97 P C 0.234 177.494 177.300 -0.068 0.000 1.209 97 P CA -0.406 62.631 63.100 -0.104 0.000 0.776 97 P CB 0.301 31.921 31.700 -0.134 0.000 0.876 98 T N 0.514 115.037 114.554 -0.052 0.000 2.909 98 T HA 0.534 4.883 4.350 -0.001 0.000 0.289 98 T C 0.123 174.789 174.700 -0.056 0.000 1.005 98 T CA -0.648 61.429 62.100 -0.038 0.000 1.084 98 T CB 0.367 69.223 68.868 -0.019 0.000 0.975 98 T HN 0.073 nan 8.240 nan 0.000 0.509 99 I N 1.979 122.518 120.570 -0.053 0.000 2.404 99 I HA 0.465 4.635 4.170 -0.001 0.000 0.293 99 I C 0.256 176.315 176.117 -0.096 0.000 0.992 99 I CA -0.713 60.520 61.300 -0.112 0.000 1.149 99 I CB 1.504 39.443 38.000 -0.103 0.000 1.315 99 I HN 0.840 nan 8.210 nan 0.000 0.446 100 E N 4.354 124.457 120.200 -0.161 0.000 2.288 100 E HA 0.444 4.794 4.350 -0.001 0.000 0.268 100 E C -1.685 174.754 176.600 -0.268 0.000 0.885 100 E CA -0.587 55.731 56.400 -0.136 0.000 0.767 100 E CB 2.419 32.081 29.700 -0.065 0.000 1.220 100 E HN 0.375 nan 8.360 nan 0.000 0.427 101 W N 1.448 122.644 121.300 -0.174 0.000 2.606 101 W HA 0.450 5.110 4.660 0.000 0.000 0.332 101 W C -0.884 175.469 176.519 -0.275 0.000 1.052 101 W CA -0.345 56.979 57.345 -0.035 0.000 1.223 101 W CB 1.062 30.555 29.460 0.056 0.000 1.383 101 W HN 0.437 nan 8.180 nan 0.000 0.524 102 Y N 1.746 122.257 120.300 0.352 0.000 2.406 102 Y HA 0.362 4.912 4.550 0.001 0.000 0.340 102 Y C -0.104 175.839 175.900 0.072 0.000 0.975 102 Y CA -1.417 56.784 58.100 0.168 0.000 1.056 102 Y CB 2.061 40.573 38.460 0.086 0.000 1.210 102 Y HN 0.168 nan 8.280 nan 0.000 0.448 103 K N 1.540 121.948 120.400 0.015 0.000 2.358 103 K HA 0.495 4.815 4.320 -0.001 0.000 0.260 103 K C 0.553 177.085 176.600 -0.113 0.000 0.956 103 K CA -0.214 55.873 56.287 -0.335 0.000 0.834 103 K CB 1.155 33.318 32.500 -0.563 0.000 1.102 103 K HN 0.956 nan 8.250 nan 0.000 0.431 104 G N 2.973 111.717 108.800 -0.094 0.000 2.379 104 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.297 104 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.297 104 G C 0.760 175.675 174.900 0.025 0.000 1.004 104 G CA 0.852 45.940 45.100 -0.021 0.000 0.921 104 G HN 1.358 nan 8.290 nan 0.000 0.511 105 G N -1.861 106.979 108.800 0.067 0.000 2.179 105 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.260 105 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.260 105 G C 0.071 175.084 174.900 0.188 0.000 0.977 105 G CA 0.779 45.928 45.100 0.082 0.000 0.641 105 G HN 0.915 nan 8.290 nan 0.000 0.533 106 E N 0.089 120.407 120.200 0.198 0.000 2.166 106 E HA 0.464 4.814 4.350 -0.001 0.000 0.275 106 E C 0.339 177.039 176.600 0.165 0.000 0.941 106 E CA -1.098 55.410 56.400 0.181 0.000 0.784 106 E CB 1.640 31.387 29.700 0.079 0.000 1.115 106 E HN 0.291 nan 8.360 nan 0.000 0.399 107 R N 1.683 122.234 120.500 0.085 0.000 2.484 107 R HA 0.054 4.394 4.340 -0.001 0.000 0.293 107 R C -0.763 175.468 176.300 -0.115 0.000 1.023 107 R CA 0.015 55.966 56.100 -0.248 0.000 1.037 107 R CB 0.064 30.230 30.300 -0.224 0.000 0.951 107 R HN 0.213 nan 8.270 nan 0.000 0.418 108 V N 5.629 125.481 119.914 -0.105 0.000 2.508 108 V HA 0.073 4.193 4.120 -0.001 0.000 0.281 108 V C 0.393 176.470 176.094 -0.028 0.000 1.041 108 V CA -0.068 62.238 62.300 0.009 0.000 1.016 108 V CB 0.825 32.732 31.823 0.139 0.000 0.984 108 V HN 0.796 nan 8.190 nan 0.000 0.478 109 E N 3.152 123.338 120.200 -0.023 0.000 2.338 109 E HA 0.446 4.796 4.350 -0.001 0.000 0.272 109 E C 0.267 176.822 176.600 -0.075 0.000 1.029 109 E CA -0.156 56.223 56.400 -0.035 0.000 0.872 109 E CB 1.102 30.794 29.700 -0.013 0.000 1.015 109 E HN 0.900 nan 8.360 nan 0.000 0.417 110 T N -1.320 113.187 114.554 -0.077 0.000 2.864 110 T HA 0.109 4.459 4.350 -0.001 0.000 0.289 110 T C 0.841 175.496 174.700 -0.076 0.000 1.082 110 T CA -0.666 61.363 62.100 -0.120 0.000 1.009 110 T CB 1.184 69.978 68.868 -0.123 0.000 1.234 110 T HN 0.452 nan 8.240 nan 0.000 0.526 111 D N 0.538 120.888 120.400 -0.083 0.000 2.220 111 D HA -0.201 4.439 4.640 -0.001 0.000 0.198 111 D C 1.338 177.622 176.300 -0.026 0.000 1.001 111 D CA 1.323 55.296 54.000 -0.045 0.000 0.875 111 D CB -0.248 40.529 40.800 -0.039 0.000 0.921 111 D HN 0.423 nan 8.370 nan 0.000 0.454 112 K N 0.066 120.451 120.400 -0.025 0.000 2.432 112 K HA -0.013 4.306 4.320 -0.001 0.000 0.196 112 K C 1.013 177.607 176.600 -0.011 0.000 1.038 112 K CA 0.761 57.041 56.287 -0.012 0.000 0.986 112 K CB 0.155 32.653 32.500 -0.004 0.000 0.782 112 K HN 0.456 nan 8.250 nan 0.000 0.485 113 D N 0.340 120.729 120.400 -0.017 0.000 2.514 113 D HA -0.026 4.613 4.640 -0.001 0.000 0.249 113 D C -0.275 176.019 176.300 -0.011 0.000 1.036 113 D CA 0.389 54.381 54.000 -0.013 0.000 0.911 113 D CB 0.353 41.143 40.800 -0.017 0.000 1.145 113 D HN 0.292 nan 8.370 nan 0.000 0.495 114 D N -0.234 120.157 120.400 -0.015 0.000 2.476 114 D HA 0.251 4.890 4.640 -0.001 0.000 0.251 114 D C -2.438 173.855 176.300 -0.011 0.000 1.291 114 D CA -1.841 52.153 54.000 -0.009 0.000 0.939 114 D CB 2.259 43.057 40.800 -0.003 0.000 1.221 114 D HN -0.311 nan 8.370 nan 0.000 0.567 115 P HA -0.158 nan 4.420 nan 0.000 0.221 115 P C 0.392 177.691 177.300 -0.002 0.000 1.141 115 P CA 1.390 64.487 63.100 -0.005 0.000 0.794 115 P CB 0.051 31.750 31.700 -0.002 0.000 0.764 116 R N 0.247 120.748 120.500 0.001 0.000 2.196 116 R HA 0.612 4.952 4.340 -0.001 0.000 0.340 116 R C 0.262 176.573 176.300 0.018 0.000 1.043 116 R CA -0.048 56.057 56.100 0.009 0.000 0.883 116 R CB -0.607 29.699 30.300 0.010 0.000 1.078 116 R HN 0.276 nan 8.270 nan 0.000 0.462 117 S N -0.012 115.704 115.700 0.027 0.000 2.608 117 S HA 0.147 4.616 4.470 -0.001 0.000 0.285 117 S C 0.064 174.696 174.600 0.054 0.000 1.108 117 S CA -0.139 58.086 58.200 0.042 0.000 0.858 117 S CB 0.719 63.896 63.200 -0.037 0.000 1.077 117 S HN 1.040 nan 8.310 nan 0.000 0.450 118 H N 1.590 120.607 119.070 -0.089 0.000 2.551 118 H HA 0.440 4.995 4.556 -0.001 0.000 0.271 118 H C 0.053 175.239 175.328 -0.237 0.000 0.984 118 H CA -0.328 55.645 56.048 -0.125 0.000 1.164 118 H CB 0.107 29.828 29.762 -0.068 0.000 1.437 118 H HN 0.539 nan 8.280 nan 0.000 0.550 119 R N 0.860 121.005 120.500 -0.592 0.000 2.437 119 R HA 0.576 4.916 4.340 -0.001 0.000 0.310 119 R C -0.699 175.347 176.300 -0.423 0.000 0.955 119 R CA -0.509 55.150 56.100 -0.735 0.000 0.851 119 R CB 2.172 31.968 30.300 -0.839 0.000 1.161 119 R HN 0.098 nan 8.270 nan 0.000 0.446 120 M N 3.107 122.492 119.600 -0.358 0.000 2.465 120 M HA 0.338 4.818 4.480 -0.001 0.000 0.316 120 M C -1.104 175.115 176.300 -0.136 0.000 1.121 120 M CA -1.186 54.028 55.300 -0.143 0.000 0.934 120 M CB 2.312 34.934 32.600 0.037 0.000 1.692 120 M HN 0.261 nan 8.290 nan 0.000 0.444 121 L N 4.335 125.514 121.223 -0.073 0.000 2.255 121 L HA 0.521 4.860 4.340 -0.001 0.000 0.289 121 L C -1.133 175.753 176.870 0.026 0.000 1.046 121 L CA -0.039 54.796 54.840 -0.008 0.000 0.816 121 L CB 0.358 42.446 42.059 0.048 0.000 1.197 121 L HN 0.615 nan 8.230 nan 0.000 0.427 122 L N 6.830 128.076 121.223 0.038 0.000 2.439 122 L HA 0.355 4.694 4.340 -0.001 0.000 0.261 122 L C -1.128 175.761 176.870 0.031 0.000 1.153 122 L CA -1.629 53.224 54.840 0.022 0.000 0.808 122 L CB 0.287 42.343 42.059 -0.005 0.000 1.126 122 L HN 0.465 nan 8.230 nan 0.000 0.460 123 P HA -0.168 nan 4.420 nan 0.000 0.218 123 P C 1.440 178.751 177.300 0.018 0.000 1.146 123 P CA 1.141 64.249 63.100 0.013 0.000 0.813 123 P CB 0.127 31.827 31.700 0.001 0.000 0.778 124 S N -1.968 113.743 115.700 0.020 0.000 2.507 124 S HA 0.064 4.534 4.470 -0.001 0.000 0.235 124 S C 1.817 176.449 174.600 0.054 0.000 0.988 124 S CA 0.988 59.204 58.200 0.027 0.000 0.944 124 S CB -1.283 61.930 63.200 0.022 0.000 0.762 124 S HN 0.314 nan 8.310 nan 0.000 0.526 125 G N 0.195 109.048 108.800 0.088 0.000 2.213 125 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.236 125 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.236 125 G C 0.179 175.285 174.900 0.344 0.000 0.991 125 G CA 0.032 45.227 45.100 0.159 0.000 0.629 125 G HN 0.650 nan 8.290 nan 0.000 0.517 126 S N 0.170 116.006 115.700 0.226 0.000 2.562 126 S HA 0.493 4.963 4.470 -0.001 0.000 0.281 126 S C 0.079 174.710 174.600 0.052 0.000 1.333 126 S CA -0.049 58.275 58.200 0.206 0.000 1.052 126 S CB 1.665 64.916 63.200 0.085 0.000 0.884 126 S HN 0.918 nan 8.310 nan 0.000 0.506 127 L N 4.695 125.747 121.223 -0.285 0.000 2.262 127 L HA 0.531 4.870 4.340 -0.001 0.000 0.288 127 L C -1.022 175.606 176.870 -0.403 0.000 1.035 127 L CA -0.342 54.094 54.840 -0.674 0.000 0.820 127 L CB 0.074 41.142 42.059 -1.651 0.000 1.204 127 L HN 0.543 nan 8.230 nan 0.000 0.424 128 F N 6.171 125.845 119.950 -0.460 0.000 2.404 128 F HA 0.547 5.074 4.527 -0.000 0.000 0.354 128 F C -1.257 174.319 175.800 -0.374 0.000 1.122 128 F CA -1.235 56.599 58.000 -0.276 0.000 1.080 128 F CB 0.631 39.533 39.000 -0.163 0.000 1.131 128 F HN 0.311 nan 8.300 nan 0.000 0.471 129 F N 7.779 127.345 119.950 -0.639 0.000 2.388 129 F HA 0.269 4.796 4.527 -0.001 0.000 0.358 129 F C 0.788 176.047 175.800 -0.903 0.000 1.122 129 F CA -0.786 56.810 58.000 -0.673 0.000 1.056 129 F CB 1.522 40.303 39.000 -0.366 0.000 1.155 129 F HN 0.493 nan 8.300 nan 0.000 0.461 130 L N 4.088 124.860 121.223 -0.752 0.000 2.141 130 L HA 0.034 4.374 4.340 -0.001 0.000 0.209 130 L C 0.723 177.494 176.870 -0.164 0.000 1.094 130 L CA 1.562 56.048 54.840 -0.590 0.000 0.763 130 L CB -0.294 41.575 42.059 -0.316 0.000 0.908 130 L HN 0.651 nan 8.230 nan 0.000 0.437 131 R N -0.892 119.596 120.500 -0.021 0.000 2.566 131 R HA 0.381 4.721 4.340 -0.001 0.000 0.271 131 R C -1.272 175.098 176.300 0.116 0.000 1.071 131 R CA -0.958 55.163 56.100 0.035 0.000 0.915 131 R CB 0.619 30.931 30.300 0.021 0.000 1.228 131 R HN -0.164 nan 8.270 nan 0.000 0.449 132 I N 3.286 123.877 120.570 0.035 0.000 2.471 132 I HA 0.105 4.275 4.170 -0.001 0.000 0.286 132 I C 0.271 176.408 176.117 0.032 0.000 1.079 132 I CA -0.532 60.775 61.300 0.012 0.000 1.398 132 I CB 1.332 39.275 38.000 -0.096 0.000 1.403 132 I HN 0.440 nan 8.210 nan 0.000 0.530 133 V N 7.587 127.529 119.914 0.046 0.000 2.406 133 V HA 0.207 4.327 4.120 -0.001 0.000 0.272 133 V C -0.214 175.931 176.094 0.086 0.000 1.043 133 V CA -0.382 61.914 62.300 -0.006 0.000 0.915 133 V CB 0.773 32.514 31.823 -0.137 0.000 0.988 133 V HN 0.777 nan 8.190 nan 0.000 0.466 134 H N 3.318 122.364 119.070 -0.039 0.000 2.941 134 H HA 0.546 5.102 4.556 -0.001 0.000 0.291 134 H C 0.067 175.380 175.328 -0.026 0.000 1.361 134 H CA 0.109 56.140 56.048 -0.027 0.000 1.606 134 H CB 0.460 30.205 29.762 -0.029 0.000 1.848 134 H HN 0.770 nan 8.280 nan 0.000 0.601 135 G N 1.616 110.280 108.800 -0.226 0.000 2.537 135 G HA2 0.182 4.142 3.960 -0.001 0.000 0.297 135 G HA3 0.182 4.142 3.960 -0.001 0.000 0.297 135 G C 0.736 175.472 174.900 -0.273 0.000 1.310 135 G CA -0.607 44.380 45.100 -0.189 0.000 1.027 135 G HN 0.554 nan 8.290 nan 0.000 0.505 136 R N -1.029 119.376 120.500 -0.158 0.000 2.081 136 R HA 0.047 4.387 4.340 -0.001 0.000 0.235 136 R C 1.560 177.783 176.300 -0.128 0.000 1.131 136 R CA 2.526 58.546 56.100 -0.132 0.000 0.960 136 R CB -0.367 29.890 30.300 -0.071 0.000 0.856 136 R HN 0.488 nan 8.270 nan 0.000 0.436 137 K N -0.348 119.989 120.400 -0.106 0.000 3.239 137 K HA 0.380 4.699 4.320 -0.001 0.000 0.204 137 K C -0.568 175.989 176.600 -0.071 0.000 1.126 137 K CA 0.134 56.374 56.287 -0.077 0.000 0.948 137 K CB 0.406 32.875 32.500 -0.051 0.000 0.818 137 K HN 0.214 nan 8.250 nan 0.000 0.480 138 S N 0.472 116.115 115.700 -0.096 0.000 2.511 138 S HA 0.476 4.945 4.470 -0.001 0.000 0.283 138 S C -1.578 172.978 174.600 -0.075 0.000 1.078 138 S CA -0.483 57.676 58.200 -0.068 0.000 0.994 138 S CB 0.366 63.532 63.200 -0.057 0.000 1.171 138 S HN 0.491 nan 8.310 nan 0.000 0.444 139 R N 4.333 124.815 120.500 -0.030 0.000 2.687 139 R HA 0.292 4.632 4.340 -0.001 0.000 0.264 139 R C -2.186 174.154 176.300 0.067 0.000 1.715 139 R CA -1.246 54.864 56.100 0.017 0.000 1.633 139 R CB 1.162 31.471 30.300 0.015 0.000 1.353 139 R HN 0.413 nan 8.270 nan 0.000 0.653 140 P HA 0.062 nan 4.420 nan 0.000 0.245 140 P C -0.193 177.236 177.300 0.214 0.000 1.206 140 P CA 0.644 63.822 63.100 0.131 0.000 0.781 140 P CB 0.609 32.392 31.700 0.137 0.000 0.994 141 D N -0.124 120.403 120.400 0.210 0.000 2.597 141 D HA 0.033 4.672 4.640 -0.001 0.000 0.261 141 D C 0.388 176.796 176.300 0.181 0.000 1.023 141 D CA 0.312 54.457 54.000 0.243 0.000 0.927 141 D CB -0.272 40.589 40.800 0.102 0.000 1.168 141 D HN 0.221 nan 8.370 nan 0.000 0.491 142 E N 0.615 120.880 120.200 0.108 0.000 2.452 142 E HA 0.386 4.736 4.350 -0.001 0.000 0.261 142 E C 0.546 177.220 176.600 0.125 0.000 0.987 142 E CA 0.346 56.803 56.400 0.096 0.000 0.926 142 E CB 0.673 30.424 29.700 0.084 0.000 0.934 142 E HN 0.225 nan 8.360 nan 0.000 0.452 143 G N 0.618 109.508 108.800 0.149 0.000 2.327 143 G HA2 0.208 4.168 3.960 -0.001 0.000 0.291 143 G HA3 0.208 4.168 3.960 -0.001 0.000 0.291 143 G C -1.556 173.406 174.900 0.103 0.000 1.290 143 G CA -0.934 44.195 45.100 0.049 0.000 0.857 143 G HN 0.377 nan 8.290 nan 0.000 0.520 144 V N 0.848 120.761 119.914 -0.002 0.000 2.370 144 V HA 0.614 4.734 4.120 -0.001 0.000 0.283 144 V C -0.980 175.133 176.094 0.032 0.000 1.023 144 V CA -0.499 61.858 62.300 0.095 0.000 0.857 144 V CB 0.747 32.613 31.823 0.072 0.000 0.985 144 V HN 0.570 nan 8.190 nan 0.000 0.443 145 Y N 3.476 123.902 120.300 0.210 0.000 2.446 145 Y HA 0.746 5.295 4.550 -0.001 0.000 0.338 145 Y C 0.171 176.274 175.900 0.338 0.000 1.055 145 Y CA -0.813 57.482 58.100 0.326 0.000 1.101 145 Y CB 2.264 40.968 38.460 0.406 0.000 1.221 145 Y HN 0.524 nan 8.280 nan 0.000 0.460 146 V N -0.602 119.609 119.914 0.494 0.000 3.007 146 V HA 0.782 4.901 4.120 -0.001 0.000 0.311 146 V C -0.492 175.697 176.094 0.159 0.000 1.120 146 V CA -1.463 61.018 62.300 0.301 0.000 0.980 146 V CB 1.084 33.004 31.823 0.161 0.000 1.033 146 V HN 1.001 nan 8.190 nan 0.000 0.429 147 c N 1.700 120.158 118.600 -0.237 0.000 2.435 147 c HA 0.965 5.534 4.570 -0.001 0.000 0.333 147 c C -0.197 173.717 174.090 -0.294 0.000 1.202 147 c CA -0.611 55.313 56.329 -0.675 0.000 1.830 147 c CB 0.533 42.150 42.510 -1.490 0.000 2.326 147 c HN 0.942 nan 8.230 nan 0.000 0.507 148 V N 2.590 122.381 119.914 -0.205 0.000 2.588 148 V HA 0.778 4.897 4.120 -0.001 0.000 0.304 148 V C 0.410 176.425 176.094 -0.131 0.000 1.042 148 V CA -0.160 62.079 62.300 -0.101 0.000 0.877 148 V CB 1.471 33.313 31.823 0.031 0.000 0.996 148 V HN 1.355 nan 8.190 nan 0.000 0.425 149 A N 5.655 128.396 122.820 -0.131 0.000 2.318 149 A HA 0.904 5.223 4.320 -0.001 0.000 0.324 149 A C -0.267 177.260 177.584 -0.095 0.000 1.170 149 A CA -0.690 51.272 52.037 -0.125 0.000 0.810 149 A CB 0.976 19.888 19.000 -0.147 0.000 1.198 149 A HN 0.818 nan 8.150 nan 0.000 0.484 150 R N 1.366 121.819 120.500 -0.080 0.000 2.628 150 R HA 0.464 4.804 4.340 -0.001 0.000 0.288 150 R C -0.677 175.579 176.300 -0.073 0.000 0.980 150 R CA -0.537 55.523 56.100 -0.066 0.000 0.891 150 R CB 2.271 32.553 30.300 -0.030 0.000 1.188 150 R HN 1.068 nan 8.270 nan 0.000 0.450 151 N N 0.210 118.855 118.700 -0.092 0.000 3.229 151 N HA 0.082 4.822 4.740 -0.001 0.000 0.315 151 N C 0.432 175.917 175.510 -0.042 0.000 1.520 151 N CA -0.799 52.214 53.050 -0.062 0.000 0.769 151 N CB 0.599 39.022 38.487 -0.107 0.000 1.766 151 N HN 0.574 nan 8.380 nan 0.000 0.618 152 Y N -0.650 119.617 120.300 -0.054 0.000 2.569 152 Y HA 0.180 4.730 4.550 -0.001 0.000 0.293 152 Y C 1.189 177.070 175.900 -0.032 0.000 1.144 152 Y CA 0.564 58.642 58.100 -0.037 0.000 1.321 152 Y CB -0.204 38.239 38.460 -0.029 0.000 0.982 152 Y HN 0.406 nan 8.280 nan 0.000 0.558 153 L N 0.089 120.944 121.223 -0.612 0.000 2.477 153 L HA 0.463 4.803 4.340 -0.001 0.000 0.220 153 L C 1.168 177.906 176.870 -0.220 0.000 1.106 153 L CA 0.425 54.974 54.840 -0.485 0.000 0.851 153 L CB 0.146 41.851 42.059 -0.590 0.000 0.994 153 L HN 0.520 nan 8.230 nan 0.000 0.462 154 G N 0.114 108.810 108.800 -0.173 0.000 2.344 154 G HA2 0.247 4.207 3.960 -0.001 0.000 0.282 154 G HA3 0.247 4.207 3.960 -0.001 0.000 0.282 154 G C -1.866 172.978 174.900 -0.093 0.000 1.281 154 G CA -0.455 44.582 45.100 -0.105 0.000 0.877 154 G HN 0.092 nan 8.290 nan 0.000 0.494 155 E N -1.390 118.766 120.200 -0.074 0.000 2.408 155 E HA 0.766 5.116 4.350 -0.001 0.000 0.275 155 E C -0.779 175.781 176.600 -0.067 0.000 0.935 155 E CA -0.830 55.527 56.400 -0.071 0.000 0.775 155 E CB 2.228 31.895 29.700 -0.056 0.000 1.277 155 E HN 1.631 nan 8.360 nan 0.000 0.455 156 A N 1.595 124.369 122.820 -0.076 0.000 2.398 156 A HA 0.587 4.906 4.320 -0.001 0.000 0.301 156 A C -1.182 176.353 177.584 -0.080 0.000 1.041 156 A CA -0.754 51.241 52.037 -0.070 0.000 0.711 156 A CB 1.736 20.687 19.000 -0.081 0.000 1.240 156 A HN 0.358 nan 8.150 nan 0.000 0.420 157 V N 2.647 122.528 119.914 -0.055 0.000 2.398 157 V HA 0.532 4.652 4.120 -0.001 0.000 0.286 157 V C 0.877 176.965 176.094 -0.010 0.000 1.026 157 V CA -0.158 62.111 62.300 -0.051 0.000 0.868 157 V CB 1.430 33.227 31.823 -0.044 0.000 0.982 157 V HN 1.125 nan 8.190 nan 0.000 0.443 158 S N 3.603 119.292 115.700 -0.018 0.000 2.624 158 S HA 0.360 4.830 4.470 -0.001 0.000 0.263 158 S C 0.090 174.801 174.600 0.185 0.000 1.287 158 S CA -0.503 57.759 58.200 0.103 0.000 0.990 158 S CB 0.185 63.410 63.200 0.043 0.000 0.950 158 S HN 0.737 nan 8.310 nan 0.000 0.561 159 H N 0.131 119.366 119.070 0.274 0.000 2.822 159 H HA 0.164 4.719 4.556 -0.001 0.000 0.373 159 H C -0.100 175.303 175.328 0.125 0.000 1.223 159 H CA -0.258 55.822 56.048 0.052 0.000 1.436 159 H CB 0.210 29.892 29.762 -0.133 0.000 1.439 159 H HN 0.605 nan 8.280 nan 0.000 0.618 160 D N 0.005 120.545 120.400 0.233 0.000 2.382 160 D HA 0.354 4.994 4.640 -0.001 0.000 0.240 160 D C -0.450 175.987 176.300 0.230 0.000 1.146 160 D CA 0.158 54.281 54.000 0.206 0.000 0.897 160 D CB 0.838 41.719 40.800 0.136 0.000 1.197 160 D HN 0.626 nan 8.370 nan 0.000 0.432 161 A N 0.921 123.904 122.820 0.271 0.000 2.398 161 A HA 0.479 4.799 4.320 -0.001 0.000 0.301 161 A C -0.433 177.301 177.584 0.251 0.000 1.041 161 A CA -0.692 51.492 52.037 0.245 0.000 0.711 161 A CB 1.602 20.766 19.000 0.274 0.000 1.240 161 A HN 0.299 nan 8.150 nan 0.000 0.420 162 S N 1.736 117.537 115.700 0.169 0.000 2.499 162 S HA 0.583 5.052 4.470 -0.001 0.000 0.279 162 S C -0.550 174.120 174.600 0.117 0.000 1.219 162 S CA -0.387 57.904 58.200 0.151 0.000 1.062 162 S CB 0.269 63.523 63.200 0.091 0.000 0.978 162 S HN 0.797 nan 8.310 nan 0.000 0.489 163 L N 5.056 126.364 121.223 0.143 0.000 2.276 163 L HA 0.588 4.928 4.340 -0.001 0.000 0.286 163 L C -0.594 176.275 176.870 -0.001 0.000 1.024 163 L CA -0.187 54.663 54.840 0.016 0.000 0.826 163 L CB 0.867 42.882 42.059 -0.073 0.000 1.211 163 L HN 0.702 nan 8.230 nan 0.000 0.422 164 E N 3.343 123.516 120.200 -0.045 0.000 2.238 164 E HA 0.439 4.788 4.350 -0.001 0.000 0.267 164 E C -1.304 175.228 176.600 -0.113 0.000 0.887 164 E CA -0.843 55.525 56.400 -0.054 0.000 0.769 164 E CB 2.963 32.644 29.700 -0.031 0.000 1.187 164 E HN 0.298 nan 8.360 nan 0.000 0.416 165 V N 2.590 122.404 119.914 -0.166 0.000 2.370 165 V HA 0.470 4.590 4.120 -0.001 0.000 0.279 165 V C 0.258 176.210 176.094 -0.237 0.000 1.029 165 V CA -0.353 61.782 62.300 -0.275 0.000 0.870 165 V CB 1.023 32.505 31.823 -0.567 0.000 0.984 165 V HN 0.811 nan 8.190 nan 0.000 0.451 166 A N 0.000 122.719 122.820 -0.168 0.000 2.254 166 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 166 A CA 0.000 51.969 52.037 -0.113 0.000 0.836 166 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486