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 1ap2_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LTVTAGEKVT MScKSSQSLL NSGNQKNYLT WYQQKPGQPP DATA SEQUENCE KLLIYWASTR ESGVPDRFTG SGSGTDFTLT ISSVQAEDLA VYYcQNDYSY DATA SEQUENCE PLTFGAGTKL EP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.818 40.800 0.030 0.000 0.688 2 I N 2.547 123.121 120.570 0.008 0.000 2.337 2 I HA 0.296 4.464 4.170 -0.003 0.000 0.291 2 I C -0.107 176.008 176.117 -0.003 0.000 1.046 2 I CA -0.525 60.772 61.300 -0.006 0.000 1.324 2 I CB 1.509 39.498 38.000 -0.020 0.000 1.409 2 I HN -0.118 nan 8.210 nan 0.000 0.494 3 V N 7.737 127.654 119.914 0.005 0.000 2.407 3 V HA 0.311 4.430 4.120 -0.003 0.000 0.278 3 V C 0.355 176.458 176.094 0.015 0.000 1.037 3 V CA -0.518 61.791 62.300 0.015 0.000 0.900 3 V CB 1.400 33.236 31.823 0.022 0.000 0.983 3 V HN 0.562 nan 8.190 nan 0.000 0.459 4 M N 4.267 123.878 119.600 0.018 0.000 2.129 4 M HA 0.425 4.904 4.480 -0.003 0.000 0.348 4 M C -0.172 176.155 176.300 0.046 0.000 1.116 4 M CA -0.200 55.109 55.300 0.016 0.000 1.022 4 M CB 1.008 33.602 32.600 -0.010 0.000 1.599 4 M HN 0.545 nan 8.290 nan 0.000 0.449 5 T N 3.696 118.282 114.554 0.053 0.000 2.786 5 T HA 0.564 4.913 4.350 -0.003 0.000 0.283 5 T C -0.102 174.650 174.700 0.088 0.000 0.992 5 T CA -0.725 61.417 62.100 0.070 0.000 0.954 5 T CB 1.608 70.514 68.868 0.064 0.000 0.934 5 T HN 0.503 nan 8.240 nan 0.000 0.440 6 Q N 1.617 121.479 119.800 0.103 0.000 2.306 6 Q HA 0.793 5.131 4.340 -0.003 0.000 0.265 6 Q C -0.737 175.338 176.000 0.124 0.000 1.022 6 Q CA -0.955 54.929 55.803 0.135 0.000 0.853 6 Q CB 2.059 30.892 28.738 0.157 0.000 1.327 6 Q HN 0.822 nan 8.270 nan 0.000 0.449 7 S N 0.551 116.333 115.700 0.136 0.000 2.537 7 S HA 0.611 5.080 4.470 -0.003 0.000 0.271 7 S C -2.910 171.749 174.600 0.097 0.000 1.148 7 S CA -1.344 56.917 58.200 0.102 0.000 0.868 7 S CB 1.440 64.689 63.200 0.082 0.000 1.115 7 S HN 0.321 nan 8.310 nan 0.000 0.461 8 P HA 0.388 nan 4.420 nan 0.000 0.278 8 P C 0.923 178.264 177.300 0.067 0.000 1.258 8 P CA -0.712 62.425 63.100 0.061 0.000 0.811 8 P CB 0.676 32.403 31.700 0.044 0.000 1.063 9 S N -0.255 115.481 115.700 0.060 0.000 2.348 9 S HA -0.046 4.423 4.470 -0.003 0.000 0.221 9 S C 0.710 175.341 174.600 0.052 0.000 1.033 9 S CA 0.865 59.100 58.200 0.060 0.000 1.010 9 S CB -0.923 62.309 63.200 0.053 0.000 0.891 9 S HN 0.534 nan 8.310 nan 0.000 0.442 10 S N 0.818 116.545 115.700 0.044 0.000 2.568 10 S HA 0.769 5.238 4.470 -0.003 0.000 0.302 10 S C -0.934 173.688 174.600 0.036 0.000 1.082 10 S CA -0.856 57.368 58.200 0.040 0.000 1.009 10 S CB 1.985 65.205 63.200 0.033 0.000 1.069 10 S HN 0.463 nan 8.310 nan 0.000 0.500 11 L N 1.909 123.153 121.223 0.036 0.000 2.611 11 L HA 0.360 4.698 4.340 -0.003 0.000 0.263 11 L C -1.022 175.863 176.870 0.026 0.000 0.969 11 L CA -0.200 54.656 54.840 0.028 0.000 0.894 11 L CB 1.589 43.663 42.059 0.024 0.000 1.229 11 L HN 0.698 nan 8.230 nan 0.000 0.416 12 T N 3.446 118.012 114.554 0.020 0.000 2.799 12 T HA 0.345 4.693 4.350 -0.003 0.000 0.296 12 T C -0.229 174.478 174.700 0.013 0.000 0.947 12 T CA 0.113 62.224 62.100 0.018 0.000 1.141 12 T CB 1.375 70.251 68.868 0.014 0.000 0.891 12 T HN 0.326 nan 8.240 nan 0.000 0.533 13 V N 2.953 122.875 119.914 0.014 0.000 3.126 13 V HA 0.887 5.006 4.120 -0.003 0.000 0.314 13 V C -0.270 175.828 176.094 0.007 0.000 1.138 13 V CA -0.555 61.750 62.300 0.007 0.000 1.034 13 V CB 2.656 34.483 31.823 0.008 0.000 1.075 13 V HN 0.939 nan 8.190 nan 0.000 0.442 14 T N 2.456 117.010 114.554 -0.000 0.000 2.893 14 T HA 0.771 5.119 4.350 -0.003 0.000 0.291 14 T C -0.185 174.512 174.700 -0.006 0.000 1.028 14 T CA 0.103 62.202 62.100 -0.001 0.000 0.995 14 T CB 1.342 70.208 68.868 -0.004 0.000 1.051 14 T HN 1.602 nan 8.240 nan 0.000 0.470 15 A N 1.712 124.530 122.820 -0.004 0.000 2.520 15 A HA 0.519 4.837 4.320 -0.003 0.000 0.235 15 A C 1.695 179.268 177.584 -0.019 0.000 1.065 15 A CA 0.720 52.752 52.037 -0.009 0.000 0.764 15 A CB -1.150 17.847 19.000 -0.005 0.000 1.002 15 A HN 2.322 nan 8.150 nan 0.000 0.502 16 G N 0.325 109.108 108.800 -0.029 0.000 2.304 16 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.252 16 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.252 16 G C 0.362 175.238 174.900 -0.040 0.000 1.014 16 G CA 0.825 45.903 45.100 -0.036 0.000 0.619 16 G HN 1.397 nan 8.290 nan 0.000 0.525 17 E N 0.960 121.139 120.200 -0.035 0.000 2.390 17 E HA 0.514 4.862 4.350 -0.003 0.000 0.261 17 E C 0.173 176.741 176.600 -0.052 0.000 1.076 17 E CA -0.497 55.881 56.400 -0.037 0.000 0.905 17 E CB 0.535 30.219 29.700 -0.027 0.000 0.984 17 E HN 0.301 nan 8.360 nan 0.000 0.427 18 K N 2.105 122.474 120.400 -0.053 0.000 2.143 18 K HA 0.344 4.663 4.320 -0.003 0.000 0.272 18 K C -0.982 175.579 176.600 -0.065 0.000 1.001 18 K CA -0.763 55.484 56.287 -0.068 0.000 0.915 18 K CB 1.414 33.877 32.500 -0.062 0.000 1.047 18 K HN 0.453 nan 8.250 nan 0.000 0.458 19 V N -0.361 119.502 119.914 -0.086 0.000 2.841 19 V HA 0.618 4.737 4.120 -0.003 0.000 0.310 19 V C -1.002 175.028 176.094 -0.107 0.000 1.090 19 V CA -0.558 61.690 62.300 -0.086 0.000 0.930 19 V CB 1.934 33.702 31.823 -0.093 0.000 1.014 19 V HN 0.723 nan 8.190 nan 0.000 0.425 20 T N 6.045 120.548 114.554 -0.085 0.000 2.840 20 T HA 0.699 5.047 4.350 -0.003 0.000 0.287 20 T C -0.442 174.219 174.700 -0.064 0.000 0.991 20 T CA -0.287 61.761 62.100 -0.086 0.000 0.964 20 T CB 1.345 70.183 68.868 -0.051 0.000 0.954 20 T HN 0.788 nan 8.240 nan 0.000 0.438 21 M N 2.314 121.857 119.600 -0.094 0.000 2.508 21 M HA 0.626 5.104 4.480 -0.003 0.000 0.327 21 M C 0.090 176.459 176.300 0.115 0.000 1.160 21 M CA -0.755 54.544 55.300 -0.003 0.000 0.980 21 M CB 2.183 34.753 32.600 -0.050 0.000 1.693 21 M HN 0.589 nan 8.290 nan 0.000 0.452 22 S N 1.235 117.063 115.700 0.214 0.000 2.500 22 S HA 0.699 5.168 4.470 -0.003 0.000 0.301 22 S C -1.396 173.408 174.600 0.339 0.000 1.092 22 S CA -0.680 57.681 58.200 0.268 0.000 1.030 22 S CB 1.731 65.025 63.200 0.157 0.000 1.031 22 S HN 0.936 nan 8.310 nan 0.000 0.483 23 c N 6.304 125.131 118.600 0.378 0.000 2.442 23 c HA 0.721 5.289 4.570 -0.003 0.000 0.335 23 c C -1.258 172.981 174.090 0.248 0.000 1.134 23 c CA -0.655 55.815 56.329 0.235 0.000 1.344 23 c CB 0.189 42.705 42.510 0.009 0.000 1.956 23 c HN 0.910 nan 8.230 nan 0.000 0.438 24 K N 3.983 124.483 120.400 0.166 0.000 2.182 24 K HA 0.507 4.825 4.320 -0.003 0.000 0.262 24 K C -0.160 176.512 176.600 0.120 0.000 0.957 24 K CA -0.067 56.314 56.287 0.156 0.000 0.842 24 K CB 2.008 34.567 32.500 0.098 0.000 1.099 24 K HN 0.682 nan 8.250 nan 0.000 0.438 25 S N 0.670 116.457 115.700 0.144 0.000 2.608 25 S HA 0.155 4.623 4.470 -0.003 0.000 0.291 25 S C 1.313 175.940 174.600 0.046 0.000 1.146 25 S CA -0.401 57.848 58.200 0.083 0.000 1.043 25 S CB 1.406 64.671 63.200 0.109 0.000 1.037 25 S HN 0.583 nan 8.310 nan 0.000 0.520 26 S N 1.724 117.435 115.700 0.018 0.000 2.353 26 S HA -0.049 4.419 4.470 -0.003 0.000 0.222 26 S C 0.697 175.293 174.600 -0.008 0.000 1.035 26 S CA 1.281 59.485 58.200 0.006 0.000 1.025 26 S CB -0.307 62.894 63.200 0.000 0.000 0.902 26 S HN 0.831 nan 8.310 nan 0.000 0.440 27 Q N -0.206 119.576 119.800 -0.029 0.000 2.445 27 Q HA 0.577 4.916 4.340 -0.003 0.000 0.281 27 Q C -0.644 175.304 176.000 -0.087 0.000 1.101 27 Q CA -0.681 55.086 55.803 -0.060 0.000 0.833 27 Q CB 1.348 30.036 28.738 -0.084 0.000 1.416 27 Q HN 0.121 nan 8.270 nan 0.000 0.451 28 S N 0.041 115.670 115.700 -0.118 0.000 2.549 28 S HA 0.083 4.551 4.470 -0.003 0.000 0.286 28 S C 0.320 174.734 174.600 -0.310 0.000 1.314 28 S CA -0.355 57.767 58.200 -0.129 0.000 1.062 28 S CB 0.091 63.224 63.200 -0.111 0.000 0.865 28 S HN 0.486 nan 8.310 nan 0.000 0.498 29 L N 4.564 125.712 121.223 -0.125 0.000 2.728 29 L HA 0.455 4.794 4.340 -0.003 0.000 0.238 29 L C 0.153 177.110 176.870 0.146 0.000 1.143 29 L CA 0.304 55.057 54.840 -0.144 0.000 0.937 29 L CB -0.441 41.692 42.059 0.122 0.000 1.225 29 L HN 0.652 nan 8.230 nan 0.000 0.507 30 L N 0.758 122.041 121.223 0.100 0.000 2.315 30 L HA 0.238 4.576 4.340 -0.003 0.000 0.283 30 L C 0.614 177.658 176.870 0.289 0.000 1.089 30 L CA 0.351 55.316 54.840 0.209 0.000 0.833 30 L CB 0.279 42.398 42.059 0.101 0.000 1.170 30 L HN 0.221 nan 8.230 nan 0.000 0.442 31 N N 2.589 121.525 118.700 0.393 0.000 2.439 31 N HA -0.012 4.727 4.740 -0.003 0.000 0.243 31 N C 0.961 176.553 175.510 0.137 0.000 1.088 31 N CA 0.351 53.579 53.050 0.295 0.000 0.940 31 N CB 0.860 39.473 38.487 0.210 0.000 1.180 31 N HN 0.893 nan 8.380 nan 0.000 0.505 32 S N 2.301 118.063 115.700 0.104 0.000 2.488 32 S HA -0.134 4.335 4.470 -0.003 0.000 0.246 32 S C 1.699 176.317 174.600 0.029 0.000 0.992 32 S CA 1.098 59.329 58.200 0.051 0.000 0.963 32 S CB -0.274 62.951 63.200 0.041 0.000 0.754 32 S HN 0.647 nan 8.310 nan 0.000 0.519 33 G N 2.399 111.218 108.800 0.032 0.000 2.494 33 G HA2 -0.002 3.956 3.960 -0.003 0.000 0.216 33 G HA3 -0.002 3.956 3.960 -0.003 0.000 0.216 33 G C 1.121 176.024 174.900 0.005 0.000 1.140 33 G CA 0.457 45.566 45.100 0.015 0.000 0.801 33 G HN 0.868 nan 8.290 nan 0.000 0.536 34 N N -2.056 116.643 118.700 -0.002 0.000 2.143 34 N HA 0.066 4.804 4.740 -0.003 0.000 0.229 34 N C 0.402 175.847 175.510 -0.109 0.000 1.294 34 N CA -0.203 52.813 53.050 -0.056 0.000 0.883 34 N CB 0.352 38.795 38.487 -0.073 0.000 1.148 34 N HN -0.123 nan 8.380 nan 0.000 0.511 35 Q N 0.333 120.101 119.800 -0.054 0.000 2.468 35 Q HA -0.145 4.194 4.340 -0.003 0.000 0.256 35 Q C -0.831 175.096 176.000 -0.122 0.000 0.984 35 Q CA 1.263 57.031 55.803 -0.058 0.000 1.110 35 Q CB -0.930 27.771 28.738 -0.062 0.000 1.527 35 Q HN 0.559 nan 8.270 nan 0.000 0.535 36 K N 1.155 121.433 120.400 -0.202 0.000 2.156 36 K HA 0.353 4.671 4.320 -0.003 0.000 0.271 36 K C 0.302 176.819 176.600 -0.138 0.000 0.995 36 K CA -0.539 55.479 56.287 -0.450 0.000 0.890 36 K CB 0.821 32.582 32.500 -1.233 0.000 1.073 36 K HN 0.056 nan 8.250 nan 0.000 0.454 37 N N 2.532 121.191 118.700 -0.068 0.000 2.426 37 N HA 0.125 4.863 4.740 -0.003 0.000 0.257 37 N C -0.730 174.897 175.510 0.196 0.000 1.002 37 N CA -0.293 52.890 53.050 0.221 0.000 0.942 37 N CB 0.635 39.358 38.487 0.394 0.000 1.112 37 N HN 0.321 nan 8.380 nan 0.000 0.499 38 Y N 2.599 123.056 120.300 0.262 0.000 2.623 38 Y HA 0.167 4.715 4.550 -0.003 0.000 0.341 38 Y C 0.308 176.234 175.900 0.045 0.000 1.292 38 Y CA -0.098 58.163 58.100 0.267 0.000 1.840 38 Y CB -0.008 38.623 38.460 0.284 0.000 1.865 38 Y HN 0.274 nan 8.280 nan 0.000 0.440 39 L N 2.785 123.991 121.223 -0.029 0.000 2.408 39 L HA 0.676 5.014 4.340 -0.003 0.000 0.268 39 L C -0.515 176.230 176.870 -0.208 0.000 0.986 39 L CA -0.331 54.316 54.840 -0.322 0.000 0.820 39 L CB 2.194 43.703 42.059 -0.917 0.000 1.303 39 L HN 0.396 nan 8.230 nan 0.000 0.411 40 T N 0.566 114.951 114.554 -0.281 0.000 2.900 40 T HA 0.593 4.942 4.350 -0.003 0.000 0.295 40 T C -1.295 173.186 174.700 -0.365 0.000 1.044 40 T CA -0.445 61.519 62.100 -0.226 0.000 0.995 40 T CB 1.246 69.974 68.868 -0.234 0.000 1.072 40 T HN 0.552 nan 8.240 nan 0.000 0.473 41 W N 1.546 122.705 121.300 -0.234 0.000 2.570 41 W HA 0.717 5.376 4.660 -0.003 0.000 0.337 41 W C -0.973 175.389 176.519 -0.261 0.000 1.067 41 W CA -0.557 56.713 57.345 -0.125 0.000 1.229 41 W CB 1.383 30.837 29.460 -0.010 0.000 1.355 41 W HN 0.639 nan 8.180 nan 0.000 0.555 42 Y N 0.622 121.189 120.300 0.445 0.000 2.605 42 Y HA 0.403 4.951 4.550 -0.003 0.000 0.343 42 Y C -0.319 175.680 175.900 0.165 0.000 1.036 42 Y CA -1.473 56.793 58.100 0.276 0.000 1.065 42 Y CB 2.266 40.897 38.460 0.286 0.000 1.288 42 Y HN 0.321 nan 8.280 nan 0.000 0.481 43 Q N 1.795 121.692 119.800 0.161 0.000 2.347 43 Q HA 0.468 4.807 4.340 -0.003 0.000 0.271 43 Q C -1.807 174.119 176.000 -0.124 0.000 1.064 43 Q CA -0.781 54.852 55.803 -0.283 0.000 0.800 43 Q CB 2.089 30.615 28.738 -0.353 0.000 1.304 43 Q HN 0.740 nan 8.270 nan 0.000 0.438 44 Q N 3.212 122.893 119.800 -0.198 0.000 2.269 44 Q HA 0.329 4.667 4.340 -0.003 0.000 0.263 44 Q C -1.372 174.577 176.000 -0.085 0.000 0.983 44 Q CA -0.638 55.129 55.803 -0.060 0.000 0.777 44 Q CB 1.635 30.435 28.738 0.103 0.000 1.273 44 Q HN 0.561 nan 8.270 nan 0.000 0.440 45 K N 2.855 123.219 120.400 -0.060 0.000 2.087 45 K HA 0.496 4.815 4.320 -0.003 0.000 0.255 45 K C -2.484 174.104 176.600 -0.020 0.000 0.988 45 K CA -1.902 54.362 56.287 -0.039 0.000 0.915 45 K CB 0.582 33.067 32.500 -0.025 0.000 1.043 45 K HN 0.355 nan 8.250 nan 0.000 0.457 46 P HA -0.034 nan 4.420 nan 0.000 0.266 46 P C 0.482 177.776 177.300 -0.010 0.000 1.195 46 P CA 0.579 63.675 63.100 -0.006 0.000 0.768 46 P CB 0.259 31.958 31.700 -0.001 0.000 0.838 47 G N 0.903 109.695 108.800 -0.013 0.000 2.233 47 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.270 47 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.270 47 G C -0.014 174.874 174.900 -0.020 0.000 1.011 47 G CA 0.146 45.236 45.100 -0.016 0.000 0.762 47 G HN 0.609 nan 8.290 nan 0.000 0.511 48 Q N -0.450 119.336 119.800 -0.024 0.000 2.433 48 Q HA 0.575 4.913 4.340 -0.003 0.000 0.279 48 Q C -2.421 173.555 176.000 -0.040 0.000 1.105 48 Q CA -2.014 53.773 55.803 -0.027 0.000 0.815 48 Q CB 2.942 31.668 28.738 -0.021 0.000 1.403 48 Q HN 0.218 nan 8.270 nan 0.000 0.435 49 P HA 0.293 nan 4.420 nan 0.000 0.279 49 P C -2.648 174.609 177.300 -0.071 0.000 1.252 49 P CA -1.603 61.455 63.100 -0.070 0.000 0.811 49 P CB -0.056 31.607 31.700 -0.061 0.000 1.035 50 P HA 0.184 nan 4.420 nan 0.000 0.268 50 P C -0.286 177.009 177.300 -0.007 0.000 1.205 50 P CA 0.290 63.314 63.100 -0.126 0.000 0.771 50 P CB 0.418 31.871 31.700 -0.412 0.000 0.858 51 K N 2.515 122.990 120.400 0.125 0.000 2.324 51 K HA 0.393 4.712 4.320 -0.003 0.000 0.253 51 K C -1.060 175.738 176.600 0.331 0.000 0.932 51 K CA -1.055 55.333 56.287 0.168 0.000 0.799 51 K CB 1.078 33.617 32.500 0.065 0.000 1.154 51 K HN 0.269 nan 8.250 nan 0.000 0.425 52 L N 6.067 127.447 121.223 0.260 0.000 2.369 52 L HA 0.147 4.486 4.340 -0.003 0.000 0.279 52 L C 0.257 177.160 176.870 0.055 0.000 1.108 52 L CA 0.440 55.362 54.840 0.136 0.000 0.852 52 L CB 0.336 42.456 42.059 0.102 0.000 1.169 52 L HN 0.830 nan 8.230 nan 0.000 0.452 53 L N 4.997 126.227 121.223 0.012 0.000 2.265 53 L HA 0.314 4.653 4.340 -0.003 0.000 0.195 53 L C 0.033 176.921 176.870 0.029 0.000 1.083 53 L CA 0.346 55.175 54.840 -0.018 0.000 0.798 53 L CB 0.200 42.208 42.059 -0.086 0.000 0.989 53 L HN 0.470 nan 8.230 nan 0.000 0.472 54 I N -1.132 119.478 120.570 0.068 0.000 2.656 54 I HA 0.234 4.402 4.170 -0.003 0.000 0.292 54 I C -1.239 174.945 176.117 0.112 0.000 1.144 54 I CA -0.666 60.678 61.300 0.074 0.000 1.038 54 I CB 2.242 40.297 38.000 0.093 0.000 1.244 54 I HN -0.043 nan 8.210 nan 0.000 0.420 55 Y N 2.410 122.694 120.300 -0.028 0.000 2.562 55 Y HA 0.641 5.190 4.550 -0.002 0.000 0.343 55 Y C -0.662 175.268 175.900 0.051 0.000 1.025 55 Y CA -1.673 56.372 58.100 -0.091 0.000 1.082 55 Y CB 0.784 39.094 38.460 -0.250 0.000 1.264 55 Y HN 0.613 nan 8.280 nan 0.000 0.478 56 W N 1.641 122.937 121.300 -0.007 0.000 4.435 56 W HA -0.267 4.392 4.660 -0.002 0.000 0.351 56 W C 1.204 177.691 176.519 -0.053 0.000 1.319 56 W CA 2.205 59.480 57.345 -0.117 0.000 0.791 56 W CB -1.800 27.572 29.460 -0.146 0.000 2.419 56 W HN 1.612 nan 8.180 nan 0.000 1.406 57 A N -2.126 120.801 122.820 0.179 0.000 4.115 57 A HA -0.383 3.936 4.320 -0.003 0.000 0.268 57 A C 1.725 179.458 177.584 0.247 0.000 0.917 57 A CA 3.963 56.136 52.037 0.226 0.000 1.090 57 A CB -1.845 17.381 19.000 0.376 0.000 1.067 57 A HN 1.628 nan 8.150 nan 0.000 0.828 58 S N -4.121 111.661 115.700 0.137 0.000 2.615 58 S HA 0.317 4.786 4.470 -0.003 0.000 0.277 58 S C 0.255 174.840 174.600 -0.025 0.000 1.068 58 S CA 0.929 59.173 58.200 0.073 0.000 1.315 58 S CB -0.031 63.215 63.200 0.077 0.000 1.193 58 S HN 0.805 nan 8.310 nan 0.000 0.656 59 T N 4.113 118.584 114.554 -0.138 0.000 2.729 59 T HA 0.374 4.722 4.350 -0.003 0.000 0.296 59 T C -0.031 174.434 174.700 -0.391 0.000 0.928 59 T CA -0.276 61.629 62.100 -0.325 0.000 1.045 59 T CB 0.479 68.992 68.868 -0.592 0.000 0.902 59 T HN 0.274 nan 8.240 nan 0.000 0.500 60 R N 2.455 122.853 120.500 -0.170 0.000 2.537 60 R HA 0.140 4.479 4.340 -0.003 0.000 0.280 60 R C 0.509 176.798 176.300 -0.018 0.000 1.058 60 R CA -0.478 55.586 56.100 -0.059 0.000 1.057 60 R CB 0.525 30.832 30.300 0.012 0.000 0.973 60 R HN 0.561 nan 8.270 nan 0.000 0.438 61 E N 1.627 121.873 120.200 0.077 0.000 2.383 61 E HA -0.038 4.311 4.350 -0.003 0.000 0.264 61 E C -0.603 176.061 176.600 0.105 0.000 1.050 61 E CA -0.010 56.490 56.400 0.166 0.000 0.896 61 E CB 0.939 30.725 29.700 0.143 0.000 0.982 61 E HN 0.420 nan 8.360 nan 0.000 0.424 62 S N 3.094 118.856 115.700 0.104 0.000 2.714 62 S HA 0.324 4.792 4.470 -0.003 0.000 0.318 62 S C 0.858 175.494 174.600 0.061 0.000 1.219 62 S CA 0.958 59.200 58.200 0.069 0.000 1.175 62 S CB -1.033 62.200 63.200 0.055 0.000 0.961 62 S HN 0.868 nan 8.310 nan 0.000 0.518 63 G N 3.051 111.888 108.800 0.062 0.000 3.033 63 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.196 63 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.196 63 G C 0.262 175.213 174.900 0.084 0.000 1.078 63 G CA -0.175 44.963 45.100 0.063 0.000 0.805 63 G HN 1.855 nan 8.290 nan 0.000 0.472 64 V N 2.628 122.600 119.914 0.098 0.000 2.740 64 V HA 0.606 4.724 4.120 -0.003 0.000 0.303 64 V C -1.377 174.833 176.094 0.193 0.000 1.054 64 V CA -0.768 61.625 62.300 0.155 0.000 1.106 64 V CB 0.762 32.657 31.823 0.121 0.000 0.957 64 V HN 0.411 nan 8.190 nan 0.000 0.486 65 P HA 0.269 nan 4.420 nan 0.000 0.274 65 P C -0.097 177.271 177.300 0.114 0.000 1.237 65 P CA -0.145 63.046 63.100 0.151 0.000 0.793 65 P CB 0.810 32.562 31.700 0.087 0.000 0.977 66 D N 0.655 121.067 120.400 0.021 0.000 2.218 66 D HA -0.152 4.487 4.640 -0.003 0.000 0.204 66 D C 1.838 178.092 176.300 -0.078 0.000 0.976 66 D CA 1.070 55.065 54.000 -0.007 0.000 0.853 66 D CB -0.329 40.458 40.800 -0.022 0.000 0.939 66 D HN 0.522 nan 8.370 nan 0.000 0.481 67 R N -0.168 120.212 120.500 -0.201 0.000 2.397 67 R HA -0.073 4.266 4.340 -0.003 0.000 0.213 67 R C -0.364 175.634 176.300 -0.503 0.000 1.102 67 R CA 0.462 56.347 56.100 -0.358 0.000 1.040 67 R CB -0.560 29.469 30.300 -0.451 0.000 0.844 67 R HN -0.004 nan 8.270 nan 0.000 0.478 68 F N 1.119 121.032 119.950 -0.062 0.000 2.382 68 F HA 0.344 4.870 4.527 -0.002 0.000 0.361 68 F C -0.351 175.387 175.800 -0.104 0.000 1.109 68 F CA -0.748 57.195 58.000 -0.095 0.000 1.031 68 F CB 2.054 41.023 39.000 -0.052 0.000 1.234 68 F HN -0.173 nan 8.300 nan 0.000 0.445 69 T N 1.985 116.551 114.554 0.020 0.000 2.812 69 T HA 0.685 5.034 4.350 -0.003 0.000 0.282 69 T C 0.159 174.809 174.700 -0.082 0.000 0.990 69 T CA -0.903 61.181 62.100 -0.026 0.000 0.960 69 T CB 1.603 70.446 68.868 -0.042 0.000 0.948 69 T HN 0.705 nan 8.240 nan 0.000 0.438 70 G N 1.494 110.265 108.800 -0.049 0.000 2.416 70 G HA2 0.696 4.654 3.960 -0.003 0.000 0.329 70 G HA3 0.696 4.654 3.960 -0.003 0.000 0.329 70 G C -0.547 174.400 174.900 0.078 0.000 1.173 70 G CA -0.654 44.426 45.100 -0.034 0.000 0.929 70 G HN 0.921 nan 8.290 nan 0.000 0.475 71 S N -0.231 115.558 115.700 0.147 0.000 2.688 71 S HA 0.960 5.429 4.470 -0.003 0.000 0.275 71 S C -0.070 174.660 174.600 0.218 0.000 1.175 71 S CA -0.046 58.244 58.200 0.150 0.000 0.818 71 S CB 1.597 64.831 63.200 0.057 0.000 1.157 71 S HN 2.572 nan 8.310 nan 0.000 0.482 72 G N -0.380 108.462 108.800 0.070 0.000 2.440 72 G HA2 0.404 4.362 3.960 -0.003 0.000 0.684 72 G HA3 0.404 4.362 3.960 -0.003 0.000 0.684 72 G C -0.791 173.907 174.900 -0.337 0.000 1.309 72 G CA -0.169 44.834 45.100 -0.162 0.000 0.931 72 G HN 1.573 nan 8.290 nan 0.000 0.612 73 S N -1.073 114.229 115.700 -0.663 0.000 2.537 73 S HA 0.751 5.220 4.470 -0.003 0.000 0.270 73 S C 1.183 175.480 174.600 -0.506 0.000 1.142 73 S CA 1.319 59.246 58.200 -0.454 0.000 0.870 73 S CB 1.093 64.187 63.200 -0.177 0.000 1.112 73 S HN 2.841 nan 8.310 nan 0.000 0.466 74 G N 3.028 111.722 108.800 -0.176 0.000 4.982 74 G HA2 -0.362 3.597 3.960 -0.003 0.000 0.351 74 G HA3 -0.362 3.597 3.960 -0.003 0.000 0.351 74 G C 1.097 175.994 174.900 -0.006 0.000 1.462 74 G CA 1.667 46.740 45.100 -0.045 0.000 1.248 74 G HN 0.876 nan 8.290 nan 0.000 0.842 75 T N 0.861 115.328 114.554 -0.144 0.000 2.999 75 T HA 0.274 4.623 4.350 -0.003 0.000 0.247 75 T C -0.090 174.579 174.700 -0.053 0.000 1.012 75 T CA 0.914 62.999 62.100 -0.025 0.000 1.048 75 T CB 0.114 68.962 68.868 -0.032 0.000 1.020 75 T HN 0.540 nan 8.240 nan 0.000 0.478 76 D N 0.732 120.937 120.400 -0.325 0.000 2.278 76 D HA 0.528 5.166 4.640 -0.003 0.000 0.245 76 D C -1.088 174.896 176.300 -0.527 0.000 1.052 76 D CA -0.238 53.628 54.000 -0.223 0.000 0.834 76 D CB 1.650 42.376 40.800 -0.123 0.000 1.194 76 D HN 0.164 nan 8.370 nan 0.000 0.481 77 F N -0.082 119.942 119.950 0.122 0.000 2.613 77 F HA 0.525 5.051 4.527 -0.002 0.000 0.314 77 F C 0.473 176.443 175.800 0.284 0.000 1.075 77 F CA -0.791 57.332 58.000 0.205 0.000 0.945 77 F CB 2.372 41.526 39.000 0.256 0.000 1.310 77 F HN 0.147 nan 8.300 nan 0.000 0.467 78 T N 0.046 114.877 114.554 0.462 0.000 2.923 78 T HA 0.672 5.020 4.350 -0.003 0.000 0.311 78 T C -1.841 172.853 174.700 -0.009 0.000 1.183 78 T CA -0.752 61.505 62.100 0.263 0.000 1.020 78 T CB 1.670 70.599 68.868 0.103 0.000 1.165 78 T HN 0.723 nan 8.240 nan 0.000 0.482 79 L N 2.050 123.051 121.223 -0.369 0.000 2.329 79 L HA 0.723 5.062 4.340 -0.003 0.000 0.279 79 L C -0.567 176.069 176.870 -0.389 0.000 1.014 79 L CA -0.523 53.871 54.840 -0.744 0.000 0.814 79 L CB 2.084 43.224 42.059 -1.531 0.000 1.257 79 L HN 0.980 nan 8.230 nan 0.000 0.424 80 T N 4.773 119.158 114.554 -0.281 0.000 2.906 80 T HA 0.651 5.000 4.350 -0.003 0.000 0.295 80 T C -0.636 173.971 174.700 -0.156 0.000 1.061 80 T CA -0.379 61.612 62.100 -0.182 0.000 1.000 80 T CB 2.076 70.871 68.868 -0.123 0.000 1.103 80 T HN 0.362 nan 8.240 nan 0.000 0.486 81 I N 2.281 122.751 120.570 -0.166 0.000 2.529 81 I HA 0.271 4.439 4.170 -0.003 0.000 0.284 81 I C 0.010 176.014 176.117 -0.188 0.000 1.088 81 I CA -0.892 60.273 61.300 -0.224 0.000 1.062 81 I CB 2.049 39.902 38.000 -0.244 0.000 1.218 81 I HN 0.650 nan 8.210 nan 0.000 0.442 82 S N 3.365 118.952 115.700 -0.188 0.000 2.448 82 S HA 0.391 4.859 4.470 -0.003 0.000 0.279 82 S C 0.286 174.801 174.600 -0.142 0.000 1.195 82 S CA -0.435 57.682 58.200 -0.138 0.000 1.051 82 S CB 0.970 64.101 63.200 -0.116 0.000 0.948 82 S HN 0.680 nan 8.310 nan 0.000 0.493 83 S N 1.389 117.023 115.700 -0.109 0.000 3.488 83 S HA -0.110 4.359 4.470 -0.003 0.000 0.492 83 S C 0.224 174.756 174.600 -0.113 0.000 0.779 83 S CA 0.032 58.176 58.200 -0.093 0.000 1.378 83 S CB -1.417 61.735 63.200 -0.081 0.000 0.924 83 S HN 0.853 nan 8.310 nan 0.000 0.719 84 V N 4.197 124.052 119.914 -0.098 0.000 2.763 84 V HA 0.094 4.212 4.120 -0.003 0.000 0.306 84 V C 0.897 176.960 176.094 -0.052 0.000 1.059 84 V CA 0.253 62.501 62.300 -0.087 0.000 1.138 84 V CB 1.027 32.823 31.823 -0.045 0.000 0.940 84 V HN 0.633 nan 8.190 nan 0.000 0.489 85 Q N 2.133 121.912 119.800 -0.035 0.000 0.000 85 Q HA 0.599 4.938 4.340 -0.003 0.000 0.000 85 Q C 1.105 177.125 176.000 0.033 0.000 0.000 85 Q CA -0.021 55.779 55.803 -0.005 0.000 0.000 85 Q CB 1.200 29.934 28.738 -0.008 0.000 0.000 85 Q HN 0.704 nan 8.270 nan 0.000 0.000 86 A N 0.510 123.350 122.820 0.033 0.000 1.872 86 A HA -0.149 4.169 4.320 -0.003 0.000 0.214 86 A C 1.005 178.628 177.584 0.065 0.000 1.187 86 A CA 1.566 53.628 52.037 0.043 0.000 0.614 86 A CB -0.422 18.596 19.000 0.030 0.000 0.826 86 A HN 0.716 nan 8.150 nan 0.000 0.442 87 E N 0.851 121.094 120.200 0.072 0.000 2.357 87 E HA 0.072 4.421 4.350 -0.003 0.000 0.194 87 E C -0.481 176.208 176.600 0.149 0.000 1.177 87 E CA 0.532 56.985 56.400 0.089 0.000 0.998 87 E CB -0.184 29.565 29.700 0.081 0.000 1.106 87 E HN 0.416 nan 8.360 nan 0.000 0.470 88 D N -0.182 120.321 120.400 0.172 0.000 2.479 88 D HA 0.069 4.707 4.640 -0.003 0.000 0.218 88 D C -0.374 176.100 176.300 0.290 0.000 1.177 88 D CA -0.177 54.003 54.000 0.299 0.000 0.830 88 D CB 0.421 41.377 40.800 0.260 0.000 1.014 88 D HN 0.092 nan 8.370 nan 0.000 0.503 89 L N 1.367 122.691 121.223 0.168 0.000 2.536 89 L HA 0.495 4.834 4.340 -0.003 0.000 0.242 89 L C 0.538 177.455 176.870 0.078 0.000 1.280 89 L CA -0.449 54.470 54.840 0.131 0.000 1.221 89 L CB -0.837 41.270 42.059 0.079 0.000 1.449 89 L HN -0.107 nan 8.230 nan 0.000 0.405 90 A N 1.110 123.958 122.820 0.048 0.000 3.458 90 A HA 0.884 5.203 4.320 -0.003 0.000 0.205 90 A C -0.686 176.811 177.584 -0.145 0.000 1.060 90 A CA -0.384 51.585 52.037 -0.113 0.000 0.829 90 A CB 1.055 19.901 19.000 -0.257 0.000 1.419 90 A HN -0.034 nan 8.150 nan 0.000 0.644 91 V N -0.373 119.368 119.914 -0.290 0.000 2.715 91 V HA 0.521 4.640 4.120 -0.003 0.000 0.310 91 V C -1.622 174.162 176.094 -0.516 0.000 1.054 91 V CA -0.280 61.850 62.300 -0.283 0.000 0.928 91 V CB 1.349 32.992 31.823 -0.301 0.000 1.007 91 V HN 0.626 nan 8.190 nan 0.000 0.437 92 Y N 2.996 123.161 120.300 -0.224 0.000 2.364 92 Y HA 0.678 5.227 4.550 -0.002 0.000 0.340 92 Y C -0.641 175.223 175.900 -0.060 0.000 0.975 92 Y CA -0.684 57.411 58.100 -0.009 0.000 1.089 92 Y CB 1.601 40.153 38.460 0.155 0.000 1.192 92 Y HN 0.512 nan 8.280 nan 0.000 0.454 93 Y N 1.603 122.175 120.300 0.454 0.000 2.429 93 Y HA 0.587 5.136 4.550 -0.002 0.000 0.342 93 Y C 0.048 176.044 175.900 0.160 0.000 1.004 93 Y CA -1.479 56.810 58.100 0.316 0.000 1.075 93 Y CB 1.479 40.116 38.460 0.294 0.000 1.214 93 Y HN 0.726 nan 8.280 nan 0.000 0.455 94 c N 1.859 120.417 118.600 -0.070 0.000 2.391 94 c HA 0.794 5.362 4.570 -0.003 0.000 0.339 94 c C -0.696 173.274 174.090 -0.200 0.000 1.205 94 c CA -0.670 55.263 56.329 -0.660 0.000 1.937 94 c CB 1.236 42.989 42.510 -1.261 0.000 2.341 94 c HN 0.884 nan 8.230 nan 0.000 0.516 95 Q N 2.522 122.164 119.800 -0.263 0.000 2.305 95 Q HA 0.317 4.655 4.340 -0.003 0.000 0.271 95 Q C -1.138 174.685 176.000 -0.296 0.000 1.046 95 Q CA -0.196 55.453 55.803 -0.258 0.000 0.798 95 Q CB 1.790 30.423 28.738 -0.174 0.000 1.286 95 Q HN 0.980 nan 8.270 nan 0.000 0.435 96 N N 2.212 120.740 118.700 -0.288 0.000 2.420 96 N HA 0.005 4.744 4.740 -0.003 0.000 0.262 96 N C -0.637 174.797 175.510 -0.126 0.000 1.144 96 N CA 0.361 53.310 53.050 -0.169 0.000 0.952 96 N CB 0.979 39.392 38.487 -0.124 0.000 1.081 96 N HN 0.599 nan 8.380 nan 0.000 0.480 97 D N 2.132 122.531 120.400 -0.001 0.000 2.462 97 D HA 0.091 4.729 4.640 -0.003 0.000 0.221 97 D C 0.363 176.730 176.300 0.112 0.000 1.173 97 D CA -0.187 53.841 54.000 0.046 0.000 0.831 97 D CB -0.052 40.807 40.800 0.097 0.000 1.001 97 D HN 0.639 nan 8.370 nan 0.000 0.499 98 Y N 0.612 120.886 120.300 -0.042 0.000 2.134 98 Y HA 0.081 4.630 4.550 -0.002 0.000 0.283 98 Y C 1.092 176.837 175.900 -0.259 0.000 1.108 98 Y CA 1.252 59.252 58.100 -0.166 0.000 1.096 98 Y CB 0.015 38.422 38.460 -0.090 0.000 1.005 98 Y HN 0.002 nan 8.280 nan 0.000 0.487 99 S N -1.794 113.943 115.700 0.061 0.000 2.671 99 S HA 0.406 4.875 4.470 -0.003 0.000 0.299 99 S C -1.531 173.018 174.600 -0.085 0.000 1.116 99 S CA -0.827 57.321 58.200 -0.087 0.000 0.912 99 S CB 0.887 64.146 63.200 0.097 0.000 1.130 99 S HN 0.113 nan 8.310 nan 0.000 0.501 100 Y N 2.112 122.413 120.300 0.001 0.000 2.346 100 Y HA 0.487 5.036 4.550 -0.003 0.000 0.330 100 Y C -1.677 174.223 175.900 -0.000 0.000 1.178 100 Y CA -1.698 56.398 58.100 -0.007 0.000 1.331 100 Y CB 0.128 38.582 38.460 -0.011 0.000 1.253 100 Y HN 0.560 nan 8.280 nan 0.000 0.529 101 P HA 0.294 nan 4.420 nan 0.000 0.284 101 P C -0.975 176.397 177.300 0.119 0.000 1.258 101 P CA -0.624 62.593 63.100 0.195 0.000 0.824 101 P CB 1.148 32.902 31.700 0.090 0.000 1.038 102 L N 1.809 123.103 121.223 0.118 0.000 2.455 102 L HA 0.224 4.563 4.340 -0.003 0.000 0.272 102 L C 0.838 177.611 176.870 -0.162 0.000 1.174 102 L CA 0.362 55.164 54.840 -0.063 0.000 0.869 102 L CB -0.223 41.792 42.059 -0.073 0.000 1.130 102 L HN 0.525 nan 8.230 nan 0.000 0.474 103 T N -0.380 114.001 114.554 -0.287 0.000 2.876 103 T HA 0.695 5.044 4.350 -0.003 0.000 0.289 103 T C -0.597 173.857 174.700 -0.409 0.000 1.014 103 T CA -0.708 61.261 62.100 -0.219 0.000 0.986 103 T CB 1.521 70.349 68.868 -0.065 0.000 1.021 103 T HN 0.139 nan 8.240 nan 0.000 0.458 104 F N 0.428 120.373 119.950 -0.008 0.000 2.523 104 F HA 0.736 5.261 4.527 -0.003 0.000 0.329 104 F C 1.148 176.966 175.800 0.029 0.000 1.061 104 F CA -0.811 57.188 58.000 -0.003 0.000 0.967 104 F CB 1.438 40.397 39.000 -0.069 0.000 1.218 104 F HN 0.963 nan 8.300 nan 0.000 0.480 105 G N -0.108 108.845 108.800 0.256 0.000 2.580 105 G HA2 0.441 4.400 3.960 -0.003 0.000 0.278 105 G HA3 0.441 4.400 3.960 -0.003 0.000 0.278 105 G C 0.573 175.655 174.900 0.303 0.000 1.212 105 G CA -0.203 45.017 45.100 0.200 0.000 0.939 105 G HN 0.873 nan 8.290 nan 0.000 0.513 106 A N -1.150 121.809 122.820 0.232 0.000 2.067 106 A HA 0.511 4.829 4.320 -0.003 0.000 0.217 106 A C 1.564 179.319 177.584 0.285 0.000 1.156 106 A CA 1.610 53.795 52.037 0.246 0.000 0.683 106 A CB -0.926 18.165 19.000 0.151 0.000 0.808 106 A HN 2.577 nan 8.150 nan 0.000 0.455 107 G N -2.562 106.359 108.800 0.201 0.000 2.699 107 G HA2 0.076 4.034 3.960 -0.003 0.000 0.686 107 G HA3 0.076 4.034 3.960 -0.003 0.000 0.686 107 G C -0.434 174.475 174.900 0.015 0.000 1.301 107 G CA -0.335 44.748 45.100 -0.028 0.000 0.816 107 G HN 0.693 nan 8.290 nan 0.000 0.595 108 T N 0.915 115.489 114.554 0.034 0.000 2.840 108 T HA 0.546 4.895 4.350 -0.003 0.000 0.287 108 T C 0.102 174.855 174.700 0.087 0.000 0.991 108 T CA -0.456 61.695 62.100 0.085 0.000 0.964 108 T CB 1.522 70.470 68.868 0.133 0.000 0.954 108 T HN 0.766 nan 8.240 nan 0.000 0.438 109 K N 4.303 124.736 120.400 0.055 0.000 2.248 109 K HA 0.459 4.778 4.320 -0.003 0.000 0.281 109 K C -0.648 176.001 176.600 0.081 0.000 1.054 109 K CA -0.546 55.776 56.287 0.059 0.000 0.903 109 K CB 0.304 32.821 32.500 0.028 0.000 1.077 109 K HN 0.484 nan 8.250 nan 0.000 0.474 110 L N 5.611 126.905 121.223 0.118 0.000 2.281 110 L HA 0.288 4.626 4.340 -0.003 0.000 0.285 110 L C 0.399 177.311 176.870 0.071 0.000 1.074 110 L CA -0.444 54.456 54.840 0.100 0.000 0.817 110 L CB 0.773 42.919 42.059 0.146 0.000 1.168 110 L HN 0.742 nan 8.230 nan 0.000 0.434 111 E N 4.657 124.886 120.200 0.049 0.000 2.243 111 E HA 0.555 4.904 4.350 -0.003 0.000 0.260 111 E C -2.506 174.114 176.600 0.032 0.000 0.985 111 E CA -2.017 54.406 56.400 0.038 0.000 0.858 111 E CB 0.981 30.699 29.700 0.030 0.000 1.210 111 E HN 0.296 nan 8.360 nan 0.000 0.411 112 P HA 0.000 nan 4.420 nan 0.000 0.216 112 P CA 0.000 63.113 63.100 0.022 0.000 0.800 112 P CB 0.000 31.712 31.700 0.019 0.000 0.726