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 1sgu_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLR EALLDTGADD TIFEEISLPG RWKPKMIGGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK VIGTVLVGPT PANVIGRNLM TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.320 177.300 0.033 0.000 1.155 1 P CA 0.000 63.126 63.100 0.043 0.000 0.800 1 P CB 0.000 31.728 31.700 0.046 0.000 0.726 2 Q N 0.311 120.132 119.800 0.035 0.000 2.274 2 Q HA 0.735 5.070 4.340 -0.008 0.000 0.260 2 Q C -1.097 174.929 176.000 0.043 0.000 0.974 2 Q CA -0.767 55.059 55.803 0.037 0.000 0.876 2 Q CB 1.263 30.026 28.738 0.042 0.000 1.297 2 Q HN 0.388 nan 8.270 nan 0.000 0.446 3 I N 3.108 123.704 120.570 0.042 0.000 2.447 3 I HA 0.269 4.434 4.170 -0.008 0.000 0.287 3 I C 0.235 176.387 176.117 0.057 0.000 1.023 3 I CA -0.786 60.543 61.300 0.048 0.000 1.083 3 I CB 1.998 40.017 38.000 0.032 0.000 1.245 3 I HN 0.707 nan 8.210 nan 0.000 0.434 4 T N 3.212 117.824 114.554 0.097 0.000 2.788 4 T HA 0.488 4.833 4.350 -0.008 0.000 0.280 4 T C 0.400 175.132 174.700 0.054 0.000 0.984 4 T CA -0.537 61.636 62.100 0.122 0.000 0.972 4 T CB 1.196 70.248 68.868 0.307 0.000 1.039 4 T HN 0.486 nan 8.240 nan 0.000 0.530 5 L N -0.075 121.089 121.223 -0.099 0.000 3.017 5 L HA 0.335 4.670 4.340 -0.008 0.000 0.255 5 L C 0.777 177.486 176.870 -0.268 0.000 1.247 5 L CA -0.550 54.183 54.840 -0.179 0.000 1.038 5 L CB -0.249 41.676 42.059 -0.223 0.000 1.380 5 L HN 0.748 nan 8.230 nan 0.000 0.548 6 W N 0.334 121.629 121.300 -0.008 0.000 2.519 6 W HA 0.040 4.695 4.660 -0.008 0.000 0.266 6 W C 1.087 177.600 176.519 -0.009 0.000 1.253 6 W CA 0.214 57.554 57.345 -0.009 0.000 1.274 6 W CB 0.121 29.578 29.460 -0.006 0.000 1.114 6 W HN 0.201 nan 8.180 nan 0.000 0.596 7 Q N -0.470 119.422 119.800 0.153 0.000 2.458 7 Q HA 0.396 4.731 4.340 -0.008 0.000 0.282 7 Q C -0.275 175.745 176.000 0.033 0.000 1.106 7 Q CA -1.261 54.594 55.803 0.087 0.000 0.814 7 Q CB 1.948 30.741 28.738 0.093 0.000 1.425 7 Q HN -0.172 nan 8.270 nan 0.000 0.437 8 R N 1.276 121.785 120.500 0.016 0.000 2.585 8 R HA 0.048 4.383 4.340 -0.008 0.000 0.275 8 R C -2.073 174.228 176.300 0.001 0.000 1.018 8 R CA -0.893 55.205 56.100 -0.004 0.000 1.072 8 R CB -0.260 30.035 30.300 -0.008 0.000 0.953 8 R HN 0.206 nan 8.270 nan 0.000 0.419 9 P HA 0.064 nan 4.420 nan 0.000 0.237 9 P C -0.693 176.604 177.300 -0.004 0.000 1.788 9 P CA 0.167 63.264 63.100 -0.005 0.000 1.061 9 P CB 0.126 31.817 31.700 -0.017 0.000 1.967 10 L N 1.859 123.085 121.223 0.004 0.000 2.371 10 L HA 0.456 4.791 4.340 -0.008 0.000 0.272 10 L C 0.635 177.516 176.870 0.017 0.000 1.124 10 L CA -0.645 54.199 54.840 0.007 0.000 0.816 10 L CB 1.058 43.124 42.059 0.011 0.000 1.129 10 L HN 0.064 nan 8.230 nan 0.000 0.448 11 V N -0.847 119.081 119.914 0.023 0.000 2.925 11 V HA 0.576 4.691 4.120 -0.008 0.000 0.311 11 V C -0.179 175.946 176.094 0.052 0.000 1.104 11 V CA -0.636 61.686 62.300 0.037 0.000 0.954 11 V CB 1.739 33.585 31.823 0.038 0.000 1.022 11 V HN 0.650 nan 8.190 nan 0.000 0.427 12 T N 4.932 119.519 114.554 0.055 0.000 2.882 12 T HA 0.780 5.125 4.350 -0.008 0.000 0.287 12 T C -0.211 174.532 174.700 0.071 0.000 0.992 12 T CA 0.130 62.265 62.100 0.059 0.000 1.076 12 T CB 0.930 69.825 68.868 0.044 0.000 0.961 12 T HN 1.125 nan 8.240 nan 0.000 0.490 13 I N -0.675 119.943 120.570 0.080 0.000 3.074 13 I HA 0.776 4.941 4.170 -0.008 0.000 0.310 13 I C -0.939 175.192 176.117 0.024 0.000 1.153 13 I CA -1.248 60.096 61.300 0.073 0.000 0.993 13 I CB 2.232 40.313 38.000 0.135 0.000 1.237 13 I HN 0.430 nan 8.210 nan 0.000 0.443 14 K N 4.185 124.582 120.400 -0.005 0.000 2.426 14 K HA 0.771 5.086 4.320 -0.008 0.000 0.254 14 K C -1.925 174.624 176.600 -0.085 0.000 0.936 14 K CA -0.688 55.574 56.287 -0.042 0.000 0.801 14 K CB 1.751 34.236 32.500 -0.024 0.000 1.139 14 K HN 0.876 nan 8.250 nan 0.000 0.424 15 I N 3.123 123.603 120.570 -0.149 0.000 2.610 15 I HA 0.335 4.500 4.170 -0.008 0.000 0.289 15 I C 0.230 176.230 176.117 -0.195 0.000 1.163 15 I CA 0.041 61.218 61.300 -0.205 0.000 1.044 15 I CB 1.668 39.435 38.000 -0.388 0.000 1.251 15 I HN 0.917 nan 8.210 nan 0.000 0.424 16 G N 4.756 113.465 108.800 -0.152 0.000 2.283 16 G HA2 -0.160 3.795 3.960 -0.008 0.000 0.280 16 G HA3 -0.160 3.795 3.960 -0.008 0.000 0.280 16 G C 1.048 175.885 174.900 -0.104 0.000 1.029 16 G CA 0.537 45.556 45.100 -0.134 0.000 0.840 16 G HN 2.070 nan 8.290 nan 0.000 0.505 17 G N -2.139 106.610 108.800 -0.084 0.000 2.189 17 G HA2 -0.260 3.695 3.960 -0.008 0.000 0.267 17 G HA3 -0.260 3.695 3.960 -0.008 0.000 0.267 17 G C 0.279 175.140 174.900 -0.064 0.000 0.975 17 G CA 1.315 46.378 45.100 -0.063 0.000 0.644 17 G HN 1.205 nan 8.290 nan 0.000 0.537 18 Q N -0.551 119.195 119.800 -0.089 0.000 2.266 18 Q HA 0.750 5.085 4.340 -0.008 0.000 0.261 18 Q C 0.191 176.147 176.000 -0.074 0.000 0.985 18 Q CA -0.687 55.067 55.803 -0.081 0.000 0.873 18 Q CB 1.777 30.451 28.738 -0.106 0.000 1.306 18 Q HN 0.347 nan 8.270 nan 0.000 0.447 19 L N 2.328 123.526 121.223 -0.042 0.000 2.295 19 L HA 0.644 4.979 4.340 -0.008 0.000 0.285 19 L C -0.061 176.812 176.870 0.005 0.000 1.035 19 L CA -0.791 54.038 54.840 -0.018 0.000 0.806 19 L CB 0.707 42.763 42.059 -0.005 0.000 1.214 19 L HN 0.453 nan 8.230 nan 0.000 0.426 20 R N 1.510 122.032 120.500 0.038 0.000 2.781 20 R HA 0.472 4.807 4.340 -0.008 0.000 0.269 20 R C -1.337 175.038 176.300 0.125 0.000 1.025 20 R CA -0.939 55.222 56.100 0.101 0.000 0.914 20 R CB 2.231 32.646 30.300 0.192 0.000 1.236 20 R HN 0.544 nan 8.270 nan 0.000 0.465 21 E N 0.080 120.352 120.200 0.120 0.000 2.195 21 E HA 0.727 5.072 4.350 -0.008 0.000 0.271 21 E C -1.345 175.300 176.600 0.075 0.000 0.923 21 E CA -0.516 55.934 56.400 0.083 0.000 0.790 21 E CB 1.881 31.608 29.700 0.045 0.000 1.155 21 E HN 0.656 nan 8.360 nan 0.000 0.402 22 A N 3.108 125.949 122.820 0.035 0.000 2.566 22 A HA 0.598 4.913 4.320 -0.008 0.000 0.292 22 A C -1.863 175.687 177.584 -0.056 0.000 1.112 22 A CA -0.716 51.283 52.037 -0.065 0.000 0.707 22 A CB 1.120 20.049 19.000 -0.118 0.000 1.302 22 A HN 0.532 nan 8.150 nan 0.000 0.409 23 L N 0.808 121.974 121.223 -0.095 0.000 2.289 23 L HA 0.481 4.816 4.340 -0.008 0.000 0.285 23 L C -0.487 176.346 176.870 -0.061 0.000 1.049 23 L CA -0.225 54.576 54.840 -0.065 0.000 0.804 23 L CB 1.119 43.136 42.059 -0.070 0.000 1.195 23 L HN 0.614 nan 8.230 nan 0.000 0.428 24 L N 4.592 125.792 121.223 -0.039 0.000 2.485 24 L HA 0.165 4.500 4.340 -0.008 0.000 0.279 24 L C -0.390 176.456 176.870 -0.040 0.000 1.124 24 L CA 0.105 54.924 54.840 -0.034 0.000 0.888 24 L CB 0.003 42.048 42.059 -0.024 0.000 1.217 24 L HN 0.545 nan 8.230 nan 0.000 0.464 25 D N 1.994 122.367 120.400 -0.045 0.000 2.464 25 D HA 0.093 4.728 4.640 -0.008 0.000 0.243 25 D C 1.261 177.540 176.300 -0.036 0.000 1.104 25 D CA -0.405 53.568 54.000 -0.046 0.000 0.883 25 D CB 1.380 42.146 40.800 -0.058 0.000 1.050 25 D HN 0.548 nan 8.370 nan 0.000 0.524 26 T N -0.162 114.373 114.554 -0.032 0.000 3.007 26 T HA -0.009 4.336 4.350 -0.008 0.000 0.270 26 T C 1.698 176.384 174.700 -0.023 0.000 1.107 26 T CA 0.753 62.839 62.100 -0.024 0.000 1.118 26 T CB 0.025 68.881 68.868 -0.021 0.000 0.889 26 T HN 0.303 nan 8.240 nan 0.000 0.506 27 G N 0.599 109.381 108.800 -0.030 0.000 2.985 27 G HA2 0.496 4.451 3.960 -0.008 0.000 0.209 27 G HA3 0.496 4.451 3.960 -0.008 0.000 0.209 27 G C 0.446 175.333 174.900 -0.022 0.000 1.165 27 G CA 0.040 45.124 45.100 -0.027 0.000 0.776 27 G HN 0.821 nan 8.290 nan 0.000 0.541 28 A N 0.453 123.258 122.820 -0.024 0.000 2.276 28 A HA 0.533 4.848 4.320 -0.008 0.000 0.316 28 A C 0.667 178.245 177.584 -0.011 0.000 1.229 28 A CA -0.517 51.508 52.037 -0.020 0.000 0.851 28 A CB 0.879 19.859 19.000 -0.033 0.000 1.165 28 A HN 0.078 nan 8.150 nan 0.000 0.513 29 D N 1.002 121.400 120.400 -0.003 0.000 2.194 29 D HA -0.034 4.601 4.640 -0.008 0.000 0.204 29 D C -0.107 176.199 176.300 0.010 0.000 0.964 29 D CA 1.287 55.290 54.000 0.005 0.000 0.846 29 D CB 0.298 41.103 40.800 0.008 0.000 0.962 29 D HN 0.617 nan 8.370 nan 0.000 0.490 30 D N -0.107 120.299 120.400 0.010 0.000 2.467 30 D HA 0.290 4.925 4.640 -0.008 0.000 0.245 30 D C -0.242 176.064 176.300 0.010 0.000 1.038 30 D CA -0.311 53.702 54.000 0.020 0.000 1.038 30 D CB 1.461 42.280 40.800 0.031 0.000 1.278 30 D HN -0.275 nan 8.370 nan 0.000 0.564 31 T N 0.837 115.411 114.554 0.033 0.000 2.794 31 T HA 0.605 4.950 4.350 -0.008 0.000 0.280 31 T C -0.127 174.597 174.700 0.039 0.000 0.987 31 T CA -0.465 61.650 62.100 0.024 0.000 0.993 31 T CB 0.712 69.641 68.868 0.102 0.000 0.939 31 T HN 0.250 nan 8.240 nan 0.000 0.449 32 I N 2.889 123.413 120.570 -0.078 0.000 2.619 32 I HA 0.664 4.829 4.170 -0.008 0.000 0.292 32 I C -1.849 174.129 176.117 -0.232 0.000 1.100 32 I CA -1.089 60.188 61.300 -0.038 0.000 1.043 32 I CB 1.427 39.407 38.000 -0.032 0.000 1.239 32 I HN 0.516 nan 8.210 nan 0.000 0.420 33 F N 4.872 124.817 119.950 -0.008 0.000 2.563 33 F HA 0.486 5.009 4.527 -0.007 0.000 0.316 33 F C -0.028 175.757 175.800 -0.025 0.000 1.076 33 F CA -0.528 57.461 58.000 -0.019 0.000 0.921 33 F CB 1.932 40.914 39.000 -0.030 0.000 1.209 33 F HN 0.387 nan 8.300 nan 0.000 0.462 34 E N 2.175 122.463 120.200 0.146 0.000 2.242 34 E HA 0.229 4.574 4.350 -0.008 0.000 0.275 34 E C -0.720 175.933 176.600 0.090 0.000 1.002 34 E CA -0.507 55.939 56.400 0.077 0.000 0.841 34 E CB 0.833 30.551 29.700 0.030 0.000 1.109 34 E HN 0.677 nan 8.360 nan 0.000 0.394 35 E N 2.992 123.217 120.200 0.040 0.000 2.216 35 E HA -0.226 4.119 4.350 -0.008 0.000 0.162 35 E C -0.636 175.967 176.600 0.005 0.000 1.642 35 E CA 0.836 57.245 56.400 0.015 0.000 0.599 35 E CB -1.841 27.866 29.700 0.011 0.000 1.045 35 E HN 0.459 nan 8.360 nan 0.000 0.308 36 I N -2.602 117.950 120.570 -0.029 0.000 2.894 36 I HA 0.597 4.762 4.170 -0.008 0.000 0.302 36 I C -0.721 175.318 176.117 -0.129 0.000 1.188 36 I CA -1.283 59.960 61.300 -0.094 0.000 1.014 36 I CB 2.529 40.423 38.000 -0.177 0.000 1.242 36 I HN 0.071 nan 8.210 nan 0.000 0.430 37 S N 5.387 121.001 115.700 -0.144 0.000 2.437 37 S HA 0.720 5.185 4.470 -0.008 0.000 0.305 37 S C -0.438 174.024 174.600 -0.232 0.000 1.109 37 S CA -0.625 57.485 58.200 -0.151 0.000 1.099 37 S CB 1.154 64.303 63.200 -0.085 0.000 1.004 37 S HN 0.416 nan 8.310 nan 0.000 0.475 38 L N 4.500 125.506 121.223 -0.363 0.000 2.342 38 L HA 0.646 4.981 4.340 -0.008 0.000 0.271 38 L C -2.083 174.622 176.870 -0.275 0.000 1.008 38 L CA -2.060 52.479 54.840 -0.502 0.000 0.818 38 L CB 1.896 43.285 42.059 -1.116 0.000 1.296 38 L HN 0.409 nan 8.230 nan 0.000 0.427 39 P HA 0.552 nan 4.420 nan 0.000 0.283 39 P C -0.179 177.263 177.300 0.236 0.000 1.271 39 P CA 0.008 63.152 63.100 0.073 0.000 0.841 39 P CB 1.833 33.551 31.700 0.031 0.000 1.122 40 G N 0.888 109.837 108.800 0.249 0.000 2.728 40 G HA2 -0.130 3.825 3.960 -0.008 0.000 0.294 40 G HA3 -0.130 3.825 3.960 -0.008 0.000 0.294 40 G C -0.547 174.543 174.900 0.316 0.000 1.342 40 G CA -0.788 44.461 45.100 0.249 0.000 0.866 40 G HN 0.780 nan 8.290 nan 0.000 0.534 41 R N -0.363 120.220 120.500 0.138 0.000 2.707 41 R HA 0.621 4.956 4.340 -0.008 0.000 0.270 41 R C 0.416 176.688 176.300 -0.048 0.000 1.083 41 R CA 0.515 56.584 56.100 -0.052 0.000 1.182 41 R CB 0.621 30.849 30.300 -0.120 0.000 1.084 41 R HN 0.940 nan 8.270 nan 0.000 0.528 42 W N -1.049 120.094 121.300 -0.262 0.000 3.005 42 W HA 0.463 5.118 4.660 -0.008 0.000 0.343 42 W C -1.635 174.743 176.519 -0.234 0.000 1.243 42 W CA -1.057 56.035 57.345 -0.423 0.000 1.186 42 W CB 0.730 29.626 29.460 -0.940 0.000 1.453 42 W HN 0.344 nan 8.180 nan 0.000 0.575 43 K N 1.347 121.836 120.400 0.148 0.000 2.292 43 K HA 0.471 4.786 4.320 -0.008 0.000 0.257 43 K C -2.621 174.152 176.600 0.289 0.000 0.940 43 K CA -1.731 54.612 56.287 0.093 0.000 0.811 43 K CB 2.360 34.876 32.500 0.027 0.000 1.120 43 K HN -0.163 nan 8.250 nan 0.000 0.428 44 P HA 0.026 nan 4.420 nan 0.000 0.269 44 P C -1.142 176.245 177.300 0.144 0.000 1.215 44 P CA -0.104 63.169 63.100 0.288 0.000 0.780 44 P CB 0.541 32.374 31.700 0.222 0.000 0.898 45 K N 1.951 122.419 120.400 0.114 0.000 2.578 45 K HA 0.486 4.801 4.320 -0.008 0.000 0.269 45 K C -1.635 175.006 176.600 0.069 0.000 0.941 45 K CA -0.548 55.782 56.287 0.073 0.000 0.847 45 K CB 1.259 33.800 32.500 0.069 0.000 1.397 45 K HN 0.337 nan 8.250 nan 0.000 0.422 46 M N 5.742 125.371 119.600 0.049 0.000 2.181 46 M HA 0.436 4.911 4.480 -0.008 0.000 0.323 46 M C -0.344 175.994 176.300 0.064 0.000 1.004 46 M CA -0.900 54.442 55.300 0.069 0.000 0.941 46 M CB 1.341 33.943 32.600 0.003 0.000 1.579 46 M HN 0.474 nan 8.290 nan 0.000 0.427 47 I N -0.273 120.354 120.570 0.095 0.000 2.525 47 I HA 0.957 5.122 4.170 -0.008 0.000 0.301 47 I C 0.043 176.226 176.117 0.110 0.000 0.992 47 I CA -0.789 60.557 61.300 0.076 0.000 1.162 47 I CB 1.728 39.762 38.000 0.056 0.000 1.332 47 I HN 0.654 nan 8.210 nan 0.000 0.458 48 G N 2.553 111.403 108.800 0.083 0.000 2.400 48 G HA2 0.734 4.689 3.960 -0.008 0.000 0.333 48 G HA3 0.734 4.689 3.960 -0.008 0.000 0.333 48 G C -0.520 174.413 174.900 0.055 0.000 1.143 48 G CA -0.577 44.581 45.100 0.098 0.000 0.914 48 G HN 1.100 nan 8.290 nan 0.000 0.480 49 G N -0.352 108.477 108.800 0.047 0.000 2.782 49 G HA2 0.504 4.459 3.960 -0.008 0.000 0.304 49 G HA3 0.504 4.459 3.960 -0.008 0.000 0.304 49 G C -0.797 174.111 174.900 0.012 0.000 1.315 49 G CA -0.960 44.151 45.100 0.018 0.000 0.791 49 G HN 0.668 nan 8.290 nan 0.000 0.519 50 I N 1.283 121.852 120.570 -0.003 0.000 2.618 50 I HA 0.313 4.478 4.170 -0.008 0.000 0.284 50 I C 1.532 177.642 176.117 -0.013 0.000 1.146 50 I CA 1.909 63.204 61.300 -0.007 0.000 1.425 50 I CB 1.009 39.000 38.000 -0.015 0.000 1.383 50 I HN 1.150 nan 8.210 nan 0.000 0.562 51 G N 3.878 112.671 108.800 -0.012 0.000 2.217 51 G HA2 -0.092 3.863 3.960 -0.008 0.000 0.246 51 G HA3 -0.092 3.863 3.960 -0.008 0.000 0.246 51 G C 0.419 175.297 174.900 -0.037 0.000 0.990 51 G CA -0.080 45.004 45.100 -0.026 0.000 0.627 51 G HN 1.448 nan 8.290 nan 0.000 0.522 52 G N -1.153 107.639 108.800 -0.012 0.000 2.302 52 G HA2 0.573 4.528 3.960 -0.008 0.000 0.276 52 G HA3 0.573 4.528 3.960 -0.008 0.000 0.276 52 G C -0.445 174.482 174.900 0.045 0.000 1.316 52 G CA -0.057 45.035 45.100 -0.013 0.000 0.988 52 G HN 1.774 nan 8.290 nan 0.000 0.479 53 F N -0.239 119.708 119.950 -0.004 0.000 2.556 53 F HA 0.899 5.424 4.527 -0.003 0.000 0.327 53 F C 0.106 175.905 175.800 -0.002 0.000 1.059 53 F CA -1.099 56.900 58.000 -0.002 0.000 0.953 53 F CB 2.068 41.069 39.000 0.001 0.000 1.227 53 F HN 1.069 nan 8.300 nan 0.000 0.478 54 V N -0.199 119.850 119.914 0.225 0.000 2.841 54 V HA 0.559 4.674 4.120 -0.008 0.000 0.310 54 V C -0.988 175.223 176.094 0.195 0.000 1.090 54 V CA -1.252 61.118 62.300 0.116 0.000 0.930 54 V CB 1.518 33.356 31.823 0.024 0.000 1.014 54 V HN 1.029 nan 8.190 nan 0.000 0.425 55 K N 2.821 123.320 120.400 0.165 0.000 2.258 55 K HA 0.721 5.036 4.320 -0.008 0.000 0.284 55 K C -0.444 176.192 176.600 0.061 0.000 1.051 55 K CA -0.335 56.032 56.287 0.133 0.000 0.923 55 K CB 1.413 33.995 32.500 0.137 0.000 1.046 55 K HN 1.096 nan 8.250 nan 0.000 0.474 56 V N 0.793 120.735 119.914 0.047 0.000 3.158 56 V HA 0.626 4.741 4.120 -0.008 0.000 0.311 56 V C -0.900 175.168 176.094 -0.044 0.000 1.181 56 V CA -1.288 61.009 62.300 -0.004 0.000 1.054 56 V CB 1.791 33.628 31.823 0.023 0.000 1.085 56 V HN 0.729 nan 8.190 nan 0.000 0.446 57 R N 1.207 121.615 120.500 -0.154 0.000 2.407 57 R HA 0.523 4.858 4.340 -0.008 0.000 0.303 57 R C -0.719 175.541 176.300 -0.065 0.000 0.981 57 R CA -0.470 55.451 56.100 -0.298 0.000 0.905 57 R CB 1.696 31.464 30.300 -0.887 0.000 1.099 57 R HN 0.883 nan 8.270 nan 0.000 0.459 58 Q N 3.206 123.020 119.800 0.023 0.000 2.347 58 Q HA 0.231 4.566 4.340 -0.008 0.000 0.262 58 Q C -1.550 174.462 176.000 0.019 0.000 0.980 58 Q CA -0.542 55.303 55.803 0.071 0.000 0.867 58 Q CB 0.893 29.684 28.738 0.088 0.000 1.242 58 Q HN 0.543 nan 8.270 nan 0.000 0.453 59 Y N 2.517 122.891 120.300 0.123 0.000 2.331 59 Y HA 0.299 4.844 4.550 -0.009 0.000 0.338 59 Y C -0.184 175.768 175.900 0.087 0.000 0.992 59 Y CA -0.657 57.517 58.100 0.123 0.000 1.121 59 Y CB 1.426 39.935 38.460 0.082 0.000 1.184 59 Y HN 0.600 nan 8.280 nan 0.000 0.469 60 D N 2.016 122.542 120.400 0.211 0.000 2.332 60 D HA 0.174 4.809 4.640 -0.008 0.000 0.252 60 D C -0.280 176.095 176.300 0.124 0.000 1.050 60 D CA -0.402 53.681 54.000 0.138 0.000 0.970 60 D CB 1.090 41.945 40.800 0.092 0.000 1.141 60 D HN 0.560 nan 8.370 nan 0.000 0.485 61 Q N -0.248 119.605 119.800 0.088 0.000 2.435 61 Q HA -0.169 4.166 4.340 -0.008 0.000 0.312 61 Q C -0.559 175.478 176.000 0.061 0.000 1.333 61 Q CA 0.356 56.199 55.803 0.067 0.000 0.883 61 Q CB -0.792 27.980 28.738 0.057 0.000 1.170 61 Q HN 0.343 nan 8.270 nan 0.000 0.443 62 I N 0.981 121.588 120.570 0.060 0.000 2.325 62 I HA 0.271 4.436 4.170 -0.008 0.000 0.291 62 I C -1.922 174.200 176.117 0.008 0.000 1.019 62 I CA -2.369 58.947 61.300 0.025 0.000 1.302 62 I CB 0.666 38.671 38.000 0.008 0.000 1.401 62 I HN -0.087 nan 8.210 nan 0.000 0.485 63 P HA 0.379 nan 4.420 nan 0.000 0.276 63 P C -0.504 176.782 177.300 -0.024 0.000 1.230 63 P CA -0.062 63.034 63.100 -0.006 0.000 0.776 63 P CB 1.064 32.757 31.700 -0.011 0.000 0.888 64 I N 1.347 121.914 120.570 -0.004 0.000 2.644 64 I HA 0.262 4.427 4.170 -0.008 0.000 0.291 64 I C -0.981 175.149 176.117 0.022 0.000 1.180 64 I CA -0.729 60.566 61.300 -0.009 0.000 1.040 64 I CB 1.983 39.987 38.000 0.007 0.000 1.255 64 I HN 0.212 nan 8.210 nan 0.000 0.422 65 E N 7.989 128.200 120.200 0.018 0.000 2.109 65 E HA 0.451 4.796 4.350 -0.008 0.000 0.278 65 E C -1.039 175.602 176.600 0.069 0.000 0.954 65 E CA -0.469 55.957 56.400 0.044 0.000 0.779 65 E CB 1.894 31.608 29.700 0.024 0.000 1.093 65 E HN 0.442 nan 8.360 nan 0.000 0.401 66 I N 2.538 123.169 120.570 0.102 0.000 2.328 66 I HA 0.086 4.251 4.170 -0.008 0.000 0.287 66 I C 0.402 176.607 176.117 0.147 0.000 1.012 66 I CA -0.734 60.629 61.300 0.104 0.000 1.195 66 I CB 1.350 39.395 38.000 0.076 0.000 1.350 66 I HN 0.749 nan 8.210 nan 0.000 0.464 67 C N 5.940 125.312 119.300 0.119 0.000 3.989 67 C HA -0.212 4.243 4.460 -0.008 0.000 0.297 67 C C 1.600 176.709 174.990 0.199 0.000 1.435 67 C CA 0.817 59.916 59.018 0.136 0.000 2.040 67 C CB -2.277 25.535 27.740 0.120 0.000 1.308 67 C HN 1.309 nan 8.230 nan 0.000 0.704 68 G N -0.422 108.453 108.800 0.126 0.000 2.258 68 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.233 68 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.233 68 G C -0.270 174.613 174.900 -0.029 0.000 1.006 68 G CA 0.557 45.676 45.100 0.033 0.000 0.620 68 G HN 1.051 nan 8.290 nan 0.000 0.511 69 H N 1.475 120.554 119.070 0.016 0.000 2.668 69 H HA 0.575 5.126 4.556 -0.008 0.000 0.303 69 H C 0.352 175.689 175.328 0.014 0.000 1.074 69 H CA 0.031 56.088 56.048 0.015 0.000 1.406 69 H CB 0.891 30.664 29.762 0.018 0.000 1.442 69 H HN 0.220 nan 8.280 nan 0.000 0.482 70 K N 3.446 123.898 120.400 0.087 0.000 2.262 70 K HA 0.394 4.709 4.320 -0.008 0.000 0.282 70 K C -0.414 176.224 176.600 0.064 0.000 1.066 70 K CA -0.543 55.778 56.287 0.057 0.000 0.901 70 K CB 0.918 33.432 32.500 0.023 0.000 1.089 70 K HN 0.436 nan 8.250 nan 0.000 0.476 71 V N 0.359 120.308 119.914 0.059 0.000 3.156 71 V HA 0.660 4.775 4.120 -0.008 0.000 0.310 71 V C -0.874 175.243 176.094 0.039 0.000 1.234 71 V CA -1.171 61.160 62.300 0.051 0.000 1.065 71 V CB 1.944 33.802 31.823 0.058 0.000 1.088 71 V HN 0.747 nan 8.190 nan 0.000 0.451 72 I N 0.152 120.745 120.570 0.038 0.000 2.619 72 I HA 0.903 5.068 4.170 -0.008 0.000 0.292 72 I C -0.101 176.041 176.117 0.043 0.000 1.100 72 I CA 0.151 61.473 61.300 0.036 0.000 1.043 72 I CB 1.685 39.704 38.000 0.031 0.000 1.239 72 I HN 1.279 nan 8.210 nan 0.000 0.420 73 G N 3.610 112.441 108.800 0.050 0.000 2.489 73 G HA2 0.323 4.278 3.960 -0.008 0.000 0.305 73 G HA3 0.323 4.278 3.960 -0.008 0.000 0.305 73 G C -1.417 173.528 174.900 0.076 0.000 1.311 73 G CA -0.519 44.617 45.100 0.059 0.000 0.813 73 G HN 0.444 nan 8.290 nan 0.000 0.480 74 T N 0.315 114.919 114.554 0.082 0.000 2.851 74 T HA 0.517 4.862 4.350 -0.008 0.000 0.298 74 T C -0.207 174.567 174.700 0.123 0.000 0.977 74 T CA 0.076 62.239 62.100 0.104 0.000 1.126 74 T CB 1.158 70.079 68.868 0.088 0.000 0.916 74 T HN 0.536 nan 8.240 nan 0.000 0.529 75 V N 4.961 124.971 119.914 0.160 0.000 2.638 75 V HA 0.467 4.582 4.120 -0.008 0.000 0.306 75 V C -0.307 175.918 176.094 0.219 0.000 1.052 75 V CA -0.947 61.464 62.300 0.185 0.000 0.885 75 V CB 1.851 33.765 31.823 0.151 0.000 0.999 75 V HN 0.711 nan 8.190 nan 0.000 0.424 76 L N 4.321 125.661 121.223 0.195 0.000 2.322 76 L HA 0.749 5.084 4.340 -0.008 0.000 0.279 76 L C -0.737 176.238 176.870 0.175 0.000 1.036 76 L CA -0.875 54.065 54.840 0.167 0.000 0.807 76 L CB 1.880 44.000 42.059 0.103 0.000 1.226 76 L HN 0.334 nan 8.230 nan 0.000 0.433 77 V N 1.498 121.494 119.914 0.137 0.000 2.483 77 V HA 0.927 5.042 4.120 -0.008 0.000 0.297 77 V C 0.229 176.332 176.094 0.015 0.000 1.027 77 V CA -0.272 62.082 62.300 0.091 0.000 0.855 77 V CB 1.383 33.249 31.823 0.072 0.000 0.995 77 V HN 1.005 nan 8.190 nan 0.000 0.424 78 G N 5.178 113.989 108.800 0.018 0.000 2.349 78 G HA2 0.531 4.486 3.960 -0.008 0.000 0.294 78 G HA3 0.531 4.486 3.960 -0.008 0.000 0.294 78 G C -3.533 171.366 174.900 -0.001 0.000 1.380 78 G CA -0.949 44.146 45.100 -0.008 0.000 0.811 78 G HN 0.438 nan 8.290 nan 0.000 0.519 79 P HA 0.387 nan 4.420 nan 0.000 0.263 79 P C -0.307 176.981 177.300 -0.020 0.000 1.195 79 P CA 0.593 63.683 63.100 -0.016 0.000 0.762 79 P CB 1.235 32.920 31.700 -0.024 0.000 0.799 80 T N 3.134 117.674 114.554 -0.024 0.000 3.159 80 T HA 0.346 4.691 4.350 -0.008 0.000 0.343 80 T C -2.346 172.332 174.700 -0.037 0.000 1.364 80 T CA -1.460 60.619 62.100 -0.035 0.000 1.102 80 T CB 1.258 70.097 68.868 -0.048 0.000 1.263 80 T HN 0.122 nan 8.240 nan 0.000 0.477 81 P HA 0.324 nan 4.420 nan 0.000 0.237 81 P C -0.009 177.267 177.300 -0.041 0.000 1.178 81 P CA 0.122 63.201 63.100 -0.035 0.000 0.766 81 P CB 0.215 31.895 31.700 -0.035 0.000 0.876 82 A N -0.138 122.647 122.820 -0.059 0.000 2.517 82 A HA 0.453 4.768 4.320 -0.008 0.000 0.297 82 A C -0.767 176.736 177.584 -0.135 0.000 1.050 82 A CA -0.723 51.267 52.037 -0.077 0.000 0.694 82 A CB 0.766 19.724 19.000 -0.071 0.000 1.277 82 A HN -0.153 nan 8.150 nan 0.000 0.400 83 N N 0.569 119.161 118.700 -0.179 0.000 2.497 83 N HA 0.413 5.148 4.740 -0.008 0.000 0.268 83 N C -0.737 174.528 175.510 -0.408 0.000 1.171 83 N CA 0.183 52.991 53.050 -0.403 0.000 0.948 83 N CB 1.565 39.772 38.487 -0.467 0.000 1.069 83 N HN 0.376 nan 8.380 nan 0.000 0.460 84 V N 3.380 123.004 119.914 -0.484 0.000 2.656 84 V HA 0.371 4.486 4.120 -0.008 0.000 0.307 84 V C -0.221 175.701 176.094 -0.286 0.000 1.051 84 V CA -0.826 61.292 62.300 -0.303 0.000 0.893 84 V CB 2.197 33.913 31.823 -0.179 0.000 0.999 84 V HN 0.427 nan 8.190 nan 0.000 0.426 85 I N 4.312 124.785 120.570 -0.161 0.000 2.312 85 I HA 0.459 4.624 4.170 -0.008 0.000 0.290 85 I C 0.913 177.004 176.117 -0.043 0.000 1.008 85 I CA 0.240 61.501 61.300 -0.065 0.000 1.226 85 I CB 0.920 38.912 38.000 -0.013 0.000 1.371 85 I HN 0.707 nan 8.210 nan 0.000 0.468 86 G N 5.809 114.596 108.800 -0.022 0.000 2.543 86 G HA2 0.331 4.286 3.960 -0.008 0.000 0.290 86 G HA3 0.331 4.286 3.960 -0.008 0.000 0.290 86 G C 0.898 175.797 174.900 -0.002 0.000 1.310 86 G CA -0.491 44.600 45.100 -0.014 0.000 1.025 86 G HN 0.585 nan 8.290 nan 0.000 0.502 87 R N 0.164 120.663 120.500 -0.001 0.000 2.152 87 R HA -0.124 4.211 4.340 -0.008 0.000 0.232 87 R C 2.377 178.683 176.300 0.010 0.000 1.117 87 R CA 1.323 57.424 56.100 0.003 0.000 0.981 87 R CB -0.186 30.116 30.300 0.003 0.000 0.870 87 R HN 0.709 nan 8.270 nan 0.000 0.451 88 N N 0.839 119.549 118.700 0.017 0.000 2.205 88 N HA -0.185 4.550 4.740 -0.008 0.000 0.186 88 N C 1.304 176.831 175.510 0.028 0.000 1.015 88 N CA 1.411 54.476 53.050 0.025 0.000 0.862 88 N CB -0.039 38.469 38.487 0.034 0.000 0.986 88 N HN 0.164 nan 8.380 nan 0.000 0.429 89 L N 0.027 121.267 121.223 0.029 0.000 2.537 89 L HA 0.336 4.671 4.340 -0.008 0.000 0.224 89 L C 2.476 179.354 176.870 0.014 0.000 1.065 89 L CA 0.345 55.204 54.840 0.032 0.000 0.860 89 L CB -0.504 41.586 42.059 0.051 0.000 1.086 89 L HN 0.040 nan 8.230 nan 0.000 0.482 90 M N -0.575 119.027 119.600 0.004 0.000 2.296 90 M HA -0.148 4.327 4.480 -0.008 0.000 0.265 90 M C 2.012 178.303 176.300 -0.015 0.000 1.064 90 M CA 1.869 57.161 55.300 -0.013 0.000 1.109 90 M CB -0.394 32.197 32.600 -0.014 0.000 1.396 90 M HN 0.407 nan 8.290 nan 0.000 0.430 91 T N -2.267 112.286 114.554 -0.003 0.000 2.951 91 T HA -0.085 4.260 4.350 -0.008 0.000 0.268 91 T C 1.657 176.358 174.700 0.001 0.000 1.073 91 T CA 0.637 62.736 62.100 -0.000 0.000 1.134 91 T CB -0.179 68.693 68.868 0.007 0.000 0.884 91 T HN 0.309 nan 8.240 nan 0.000 0.479 92 Q N 1.288 121.092 119.800 0.006 0.000 2.230 92 Q HA 0.102 4.437 4.340 -0.008 0.000 0.202 92 Q C 2.268 178.273 176.000 0.009 0.000 0.963 92 Q CA 0.781 56.593 55.803 0.015 0.000 0.866 92 Q CB -0.342 28.412 28.738 0.026 0.000 0.931 92 Q HN 0.737 nan 8.270 nan 0.000 0.452 93 I N -3.201 117.351 120.570 -0.030 0.000 3.875 93 I HA 0.320 4.485 4.170 -0.008 0.000 0.329 93 I C 0.665 176.723 176.117 -0.099 0.000 1.295 93 I CA 0.747 61.988 61.300 -0.098 0.000 1.129 93 I CB -0.647 37.197 38.000 -0.260 0.000 1.008 93 I HN 0.199 nan 8.210 nan 0.000 0.413 94 G N 1.860 110.635 108.800 -0.042 0.000 2.221 94 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.265 94 G HA3 -0.305 3.650 3.960 -0.008 0.000 0.265 94 G C 0.304 175.183 174.900 -0.035 0.000 1.041 94 G CA 0.252 45.336 45.100 -0.026 0.000 0.807 94 G HN 0.644 nan 8.290 nan 0.000 0.502 95 C N 1.816 121.089 119.300 -0.045 0.000 2.585 95 C HA 0.758 5.213 4.460 -0.008 0.000 0.406 95 C C 1.229 176.210 174.990 -0.014 0.000 1.312 95 C CA 0.752 59.748 59.018 -0.037 0.000 1.924 95 C CB -0.480 27.233 27.740 -0.045 0.000 2.578 95 C HN 1.081 nan 8.230 nan 0.000 0.580 96 T N 4.602 119.154 114.554 -0.005 0.000 2.906 96 T HA 0.637 4.982 4.350 -0.008 0.000 0.295 96 T C -0.946 173.768 174.700 0.023 0.000 1.075 96 T CA -0.886 61.220 62.100 0.009 0.000 1.005 96 T CB 1.306 70.179 68.868 0.008 0.000 1.136 96 T HN 0.447 nan 8.240 nan 0.000 0.498 97 L N 2.397 123.646 121.223 0.043 0.000 2.309 97 L HA 0.610 4.945 4.340 -0.008 0.000 0.282 97 L C -0.478 176.461 176.870 0.114 0.000 1.036 97 L CA -0.405 54.482 54.840 0.078 0.000 0.806 97 L CB 1.094 43.207 42.059 0.091 0.000 1.220 97 L HN 0.793 nan 8.230 nan 0.000 0.429 98 N N 4.533 123.323 118.700 0.149 0.000 2.287 98 N HA 0.658 5.393 4.740 -0.008 0.000 0.289 98 N C -1.276 174.391 175.510 0.262 0.000 1.066 98 N CA -0.282 52.845 53.050 0.129 0.000 0.841 98 N CB 2.656 41.176 38.487 0.054 0.000 1.599 98 N HN 0.445 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.947 119.950 -0.006 0.000 2.286 99 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 99 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 99 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574