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 2w0k_1_B DATA FIRST_RESID 1 DATA SEQUENCE NFMLTQPHSV SESPGKTVTI ScTRSSGSIA SNYVQWYQQR PGSSPTTVIY DATA SEQUENCE EDNQRPSGVP DRFSGSIDSS SNSASLTISG LKTEDEADYY cQSYDSSNHV DATA SEQUENCE VFGGGTKLTV L 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.539 175.510 0.049 0.000 1.280 1 N CA 0.000 53.159 53.050 0.181 0.000 0.885 1 N CB 0.000 38.537 38.487 0.084 0.000 1.341 2 F N 0.572 120.535 119.950 0.022 0.000 1.422 2 F HA -0.237 4.290 4.527 0.000 0.000 0.095 2 F C -0.464 175.343 175.800 0.013 0.000 0.130 2 F CA 0.631 58.639 58.000 0.014 0.000 0.341 2 F CB -0.820 38.184 39.000 0.007 0.000 1.150 2 F HN 0.445 nan 8.300 nan 0.000 0.649 3 M N 0.652 120.402 119.600 0.250 0.000 2.790 3 M HA 0.612 5.092 4.480 0.000 0.000 0.272 3 M C -2.327 174.104 176.300 0.219 0.000 1.168 3 M CA -0.772 54.569 55.300 0.068 0.000 0.829 3 M CB 1.821 34.436 32.600 0.025 0.000 1.675 3 M HN 0.739 nan 8.290 nan 0.000 0.505 4 L N 2.069 123.359 121.223 0.113 0.000 2.376 4 L HA 0.428 4.768 4.340 0.000 0.000 0.275 4 L C 0.850 177.760 176.870 0.066 0.000 0.987 4 L CA -0.209 54.697 54.840 0.109 0.000 0.828 4 L CB 2.278 44.386 42.059 0.081 0.000 1.249 4 L HN 1.043 nan 8.230 nan 0.000 0.409 5 T N -0.506 114.084 114.554 0.060 0.000 2.925 5 T HA 0.072 4.422 4.350 0.000 0.000 0.245 5 T C 0.291 175.009 174.700 0.030 0.000 1.025 5 T CA 0.127 62.251 62.100 0.039 0.000 1.149 5 T CB 0.027 68.914 68.868 0.031 0.000 0.866 5 T HN 0.638 nan 8.240 nan 0.000 0.437 6 Q N 1.304 121.141 119.800 0.062 0.000 3.241 6 Q HA -0.100 4.240 4.340 0.000 0.000 0.026 6 Q C -2.866 173.129 176.000 -0.007 0.000 1.714 6 Q CA -0.174 55.673 55.803 0.073 0.000 0.238 6 Q CB -2.025 26.792 28.738 0.132 0.000 0.587 6 Q HN 0.353 nan 8.270 nan 0.000 0.322 7 P HA 0.124 nan 4.420 nan 0.000 0.281 7 P C -0.420 176.914 177.300 0.057 0.000 1.252 7 P CA -0.165 62.962 63.100 0.045 0.000 0.778 7 P CB 0.485 32.234 31.700 0.082 0.000 0.895 8 H N -0.452 118.649 119.070 0.053 0.000 2.457 8 H HA 0.016 4.572 4.556 0.000 0.000 0.294 8 H C 0.789 176.143 175.328 0.043 0.000 1.064 8 H CA 1.138 57.216 56.048 0.050 0.000 1.330 8 H CB -0.014 29.773 29.762 0.043 0.000 1.395 8 H HN 0.420 nan 8.280 nan 0.000 0.541 9 S N -0.790 115.043 115.700 0.222 0.000 2.627 9 S HA 0.649 5.119 4.470 0.000 0.000 0.283 9 S C -0.893 173.758 174.600 0.085 0.000 1.127 9 S CA -0.779 57.496 58.200 0.125 0.000 0.863 9 S CB 2.450 65.705 63.200 0.092 0.000 1.121 9 S HN 0.054 nan 8.310 nan 0.000 0.479 10 V N 0.728 120.675 119.914 0.056 0.000 3.120 10 V HA 0.875 4.995 4.120 0.000 0.000 0.303 10 V C -1.432 174.673 176.094 0.018 0.000 1.238 10 V CA -0.093 62.223 62.300 0.027 0.000 1.008 10 V CB 2.180 34.005 31.823 0.003 0.000 1.064 10 V HN 1.557 nan 8.190 nan 0.000 0.434 11 S N 3.388 119.091 115.700 0.006 0.000 2.548 11 S HA 0.947 5.417 4.470 0.000 0.000 0.286 11 S C -1.043 173.548 174.600 -0.016 0.000 1.098 11 S CA -0.666 57.534 58.200 0.000 0.000 0.930 11 S CB 2.179 65.383 63.200 0.007 0.000 1.070 11 S HN 1.049 nan 8.310 nan 0.000 0.480 12 E N 0.290 120.477 120.200 -0.021 0.000 2.392 12 E HA 0.571 4.921 4.350 0.000 0.000 0.279 12 E C -1.183 175.401 176.600 -0.027 0.000 0.964 12 E CA -0.432 55.950 56.400 -0.031 0.000 0.777 12 E CB 2.223 31.892 29.700 -0.053 0.000 1.249 12 E HN 0.628 nan 8.360 nan 0.000 0.449 13 S N 3.255 118.939 115.700 -0.027 0.000 2.572 13 S HA 0.324 4.794 4.470 0.000 0.000 0.279 13 S C -2.315 172.267 174.600 -0.030 0.000 1.341 13 S CA -0.725 57.461 58.200 -0.023 0.000 1.043 13 S CB 0.383 63.570 63.200 -0.021 0.000 0.887 13 S HN 0.360 nan 8.310 nan 0.000 0.516 14 P HA 0.217 nan 4.420 nan 0.000 0.267 14 P C 0.931 178.212 177.300 -0.033 0.000 1.200 14 P CA 0.682 63.766 63.100 -0.027 0.000 0.772 14 P CB 0.287 31.978 31.700 -0.015 0.000 0.855 15 G N 0.176 108.950 108.800 -0.043 0.000 2.234 15 G HA2 -0.218 3.742 3.960 0.000 0.000 0.235 15 G HA3 -0.218 3.742 3.960 0.000 0.000 0.235 15 G C 0.390 175.256 174.900 -0.058 0.000 0.997 15 G CA 0.149 45.222 45.100 -0.045 0.000 0.623 15 G HN 0.623 nan 8.290 nan 0.000 0.514 16 K N 1.000 121.362 120.400 -0.063 0.000 2.127 16 K HA 0.742 5.062 4.320 0.000 0.000 0.240 16 K C 0.231 176.774 176.600 -0.096 0.000 1.024 16 K CA 0.045 56.290 56.287 -0.069 0.000 0.918 16 K CB 0.615 33.080 32.500 -0.058 0.000 1.108 16 K HN 0.065 nan 8.250 nan 0.000 0.485 17 T N 0.526 115.023 114.554 -0.095 0.000 2.794 17 T HA 0.542 4.892 4.350 0.000 0.000 0.280 17 T C -1.109 173.517 174.700 -0.124 0.000 0.987 17 T CA -0.630 61.398 62.100 -0.121 0.000 0.993 17 T CB 1.111 69.914 68.868 -0.108 0.000 0.939 17 T HN 0.237 nan 8.240 nan 0.000 0.449 18 V N 2.765 122.581 119.914 -0.164 0.000 3.007 18 V HA 0.749 4.869 4.120 0.000 0.000 0.311 18 V C -0.880 175.092 176.094 -0.203 0.000 1.120 18 V CA -0.392 61.812 62.300 -0.161 0.000 0.980 18 V CB 2.821 34.550 31.823 -0.156 0.000 1.033 18 V HN 0.986 nan 8.190 nan 0.000 0.429 19 T N 6.167 120.619 114.554 -0.170 0.000 2.886 19 T HA 0.664 5.014 4.350 0.000 0.000 0.292 19 T C -0.930 173.674 174.700 -0.160 0.000 1.012 19 T CA -0.167 61.824 62.100 -0.181 0.000 0.982 19 T CB 1.254 70.048 68.868 -0.123 0.000 1.018 19 T HN 0.465 nan 8.240 nan 0.000 0.451 20 I N 2.091 122.528 120.570 -0.221 0.000 2.447 20 I HA 0.413 4.583 4.170 0.000 0.000 0.287 20 I C 0.193 176.297 176.117 -0.021 0.000 1.023 20 I CA -0.613 60.610 61.300 -0.128 0.000 1.083 20 I CB 2.060 39.943 38.000 -0.195 0.000 1.245 20 I HN 0.491 nan 8.210 nan 0.000 0.434 21 S N 3.817 119.596 115.700 0.132 0.000 2.687 21 S HA 0.521 4.991 4.470 0.000 0.000 0.283 21 S C -0.819 173.994 174.600 0.355 0.000 1.170 21 S CA -0.511 57.830 58.200 0.235 0.000 1.008 21 S CB 1.774 65.050 63.200 0.126 0.000 1.026 21 S HN 0.749 nan 8.310 nan 0.000 0.541 22 c N 2.809 121.583 118.600 0.291 0.000 2.789 22 c HA 0.586 5.156 4.570 0.000 0.000 0.367 22 c C -0.555 173.591 174.090 0.093 0.000 1.062 22 c CA -0.399 56.020 56.329 0.151 0.000 1.297 22 c CB -0.402 42.113 42.510 0.009 0.000 1.794 22 c HN 0.837 nan 8.230 nan 0.000 0.474 23 T N 5.358 119.957 114.554 0.073 0.000 2.794 23 T HA 0.462 4.812 4.350 0.000 0.000 0.280 23 T C -0.171 174.564 174.700 0.058 0.000 0.987 23 T CA -0.279 61.855 62.100 0.056 0.000 0.993 23 T CB 1.086 69.986 68.868 0.054 0.000 0.939 23 T HN 0.805 nan 8.240 nan 0.000 0.449 24 R N 1.907 122.427 120.500 0.033 0.000 2.404 24 R HA 0.395 4.735 4.340 0.000 0.000 0.291 24 R C 1.072 177.404 176.300 0.054 0.000 1.025 24 R CA -0.278 55.851 56.100 0.048 0.000 0.991 24 R CB 0.556 30.784 30.300 -0.120 0.000 1.053 24 R HN 0.598 nan 8.270 nan 0.000 0.479 25 S N 0.496 116.272 115.700 0.127 0.000 2.357 25 S HA 0.002 4.472 4.470 0.000 0.000 0.221 25 S C 0.314 174.954 174.600 0.067 0.000 1.031 25 S CA 0.807 59.069 58.200 0.104 0.000 0.982 25 S CB 0.203 63.495 63.200 0.154 0.000 0.853 25 S HN 0.644 nan 8.310 nan 0.000 0.458 26 S N -0.579 115.162 115.700 0.068 0.000 2.694 26 S HA 0.518 4.988 4.470 0.000 0.000 0.286 26 S C 0.690 175.233 174.600 -0.096 0.000 1.080 26 S CA -0.445 57.767 58.200 0.022 0.000 0.953 26 S CB 0.042 63.313 63.200 0.117 0.000 1.313 26 S HN 0.384 nan 8.310 nan 0.000 0.555 27 G N 1.502 110.254 108.800 -0.080 0.000 2.306 27 G HA2 0.227 4.187 3.960 0.000 0.000 0.287 27 G HA3 0.227 4.187 3.960 0.000 0.000 0.287 27 G C 0.197 174.988 174.900 -0.182 0.000 0.578 27 G CA 1.241 46.276 45.100 -0.109 0.000 2.068 27 G HN 1.148 nan 8.290 nan 0.000 0.535 28 S N -0.620 114.980 115.700 -0.166 0.000 3.377 28 S HA -0.253 4.217 4.470 0.000 0.000 0.846 28 S C 0.831 175.303 174.600 -0.213 0.000 1.142 28 S CA 0.372 58.482 58.200 -0.150 0.000 1.051 28 S CB -0.903 62.231 63.200 -0.110 0.000 0.704 28 S HN 1.321 nan 8.310 nan 0.000 0.286 29 I N 3.308 123.789 120.570 -0.148 0.000 3.462 29 I HA 0.481 4.651 4.170 0.000 0.000 0.290 29 I C 1.948 177.998 176.117 -0.112 0.000 1.236 29 I CA 1.420 62.634 61.300 -0.143 0.000 1.418 29 I CB -0.243 37.712 38.000 -0.074 0.000 1.102 29 I HN 0.853 nan 8.210 nan 0.000 0.441 30 A N -0.555 122.209 122.820 -0.093 0.000 2.208 30 A HA 0.051 4.371 4.320 0.000 0.000 0.209 30 A C 2.176 179.689 177.584 -0.119 0.000 1.161 30 A CA 0.984 52.973 52.037 -0.081 0.000 0.782 30 A CB -0.625 18.341 19.000 -0.056 0.000 0.816 30 A HN 0.420 nan 8.150 nan 0.000 0.477 31 S N 0.338 115.957 115.700 -0.134 0.000 2.399 31 S HA -0.065 4.405 4.470 0.000 0.000 0.231 31 S C 0.525 175.037 174.600 -0.146 0.000 1.022 31 S CA 1.067 59.187 58.200 -0.134 0.000 0.983 31 S CB -0.240 62.880 63.200 -0.133 0.000 0.803 31 S HN 0.757 nan 8.310 nan 0.000 0.480 32 N N -0.859 117.763 118.700 -0.130 0.000 2.277 32 N HA 0.387 5.127 4.740 0.000 0.000 0.286 32 N C -1.655 173.850 175.510 -0.008 0.000 1.140 32 N CA -0.667 52.348 53.050 -0.058 0.000 0.799 32 N CB 0.978 39.524 38.487 0.099 0.000 1.596 32 N HN -0.059 nan 8.380 nan 0.000 0.473 33 Y N 0.586 120.975 120.300 0.150 0.000 2.712 33 Y HA 0.084 4.634 4.550 0.000 0.000 0.333 33 Y C 0.311 176.208 175.900 -0.005 0.000 1.225 33 Y CA -0.176 57.988 58.100 0.106 0.000 1.499 33 Y CB 0.357 38.935 38.460 0.197 0.000 1.288 33 Y HN 0.128 nan 8.280 nan 0.000 0.575 34 V N 5.078 125.095 119.914 0.173 0.000 2.435 34 V HA 0.331 4.451 4.120 0.000 0.000 0.290 34 V C -0.412 175.626 176.094 -0.093 0.000 1.030 34 V CA -0.904 61.365 62.300 -0.051 0.000 0.881 34 V CB 1.535 33.317 31.823 -0.068 0.000 0.983 34 V HN 0.593 nan 8.190 nan 0.000 0.445 35 Q N 2.743 122.391 119.800 -0.255 0.000 2.266 35 Q HA 0.560 4.900 4.340 0.000 0.000 0.261 35 Q C -1.386 174.333 176.000 -0.469 0.000 0.985 35 Q CA -0.169 55.460 55.803 -0.290 0.000 0.873 35 Q CB 1.981 30.511 28.738 -0.347 0.000 1.306 35 Q HN 0.685 nan 8.270 nan 0.000 0.447 36 W N 1.727 122.860 121.300 -0.277 0.000 2.532 36 W HA 0.514 5.174 4.660 -0.000 0.000 0.321 36 W C -1.036 175.283 176.519 -0.333 0.000 1.037 36 W CA -0.449 56.809 57.345 -0.146 0.000 1.220 36 W CB 1.024 30.494 29.460 0.015 0.000 1.361 36 W HN 0.512 nan 8.180 nan 0.000 0.468 37 Y N 1.583 122.163 120.300 0.467 0.000 2.377 37 Y HA 0.357 4.907 4.550 0.000 0.000 0.339 37 Y C 0.298 176.387 175.900 0.316 0.000 1.011 37 Y CA -1.239 57.071 58.100 0.351 0.000 1.093 37 Y CB 1.503 40.162 38.460 0.331 0.000 1.201 37 Y HN 0.294 nan 8.280 nan 0.000 0.455 38 Q N 2.855 122.815 119.800 0.266 0.000 2.241 38 Q HA 0.357 4.697 4.340 0.000 0.000 0.254 38 Q C -1.325 174.678 176.000 0.005 0.000 0.917 38 Q CA -0.752 54.996 55.803 -0.091 0.000 0.919 38 Q CB 1.453 30.126 28.738 -0.108 0.000 1.237 38 Q HN 0.795 nan 8.270 nan 0.000 0.434 39 Q N 3.364 123.115 119.800 -0.081 0.000 2.274 39 Q HA 0.355 4.695 4.340 0.000 0.000 0.268 39 Q C -1.311 174.666 176.000 -0.038 0.000 1.015 39 Q CA -0.597 55.216 55.803 0.017 0.000 0.775 39 Q CB 1.455 30.285 28.738 0.153 0.000 1.256 39 Q HN 0.594 nan 8.270 nan 0.000 0.442 40 R N 3.164 123.651 120.500 -0.021 0.000 2.532 40 R HA 0.452 4.792 4.340 0.000 0.000 0.272 40 R C -2.395 173.906 176.300 0.001 0.000 1.032 40 R CA -1.936 54.156 56.100 -0.013 0.000 1.089 40 R CB 0.383 30.680 30.300 -0.005 0.000 1.098 40 R HN 0.448 nan 8.270 nan 0.000 0.526 41 P HA -0.048 nan 4.420 nan 0.000 0.261 41 P C 0.564 177.863 177.300 -0.001 0.000 1.183 41 P CA 1.154 64.258 63.100 0.006 0.000 0.761 41 P CB 0.403 32.108 31.700 0.008 0.000 0.785 42 G N 1.780 110.575 108.800 -0.008 0.000 2.179 42 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 42 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 42 G C 0.362 175.251 174.900 -0.018 0.000 0.977 42 G CA 0.086 45.178 45.100 -0.014 0.000 0.641 42 G HN 0.589 nan 8.290 nan 0.000 0.533 43 S N -0.345 115.345 115.700 -0.017 0.000 2.578 43 S HA 0.715 5.185 4.470 0.000 0.000 0.301 43 S C 0.397 174.980 174.600 -0.028 0.000 1.091 43 S CA 0.116 58.305 58.200 -0.017 0.000 1.032 43 S CB 1.831 65.026 63.200 -0.007 0.000 1.064 43 S HN 0.620 nan 8.310 nan 0.000 0.508 44 S N 2.341 118.023 115.700 -0.030 0.000 2.563 44 S HA 0.162 4.632 4.470 0.000 0.000 0.284 44 S C -2.341 172.244 174.600 -0.025 0.000 1.331 44 S CA -0.773 57.401 58.200 -0.042 0.000 1.047 44 S CB -0.068 63.117 63.200 -0.025 0.000 0.859 44 S HN 0.331 nan 8.310 nan 0.000 0.514 45 P HA 0.182 nan 4.420 nan 0.000 0.271 45 P C -1.055 176.330 177.300 0.142 0.000 1.216 45 P CA -0.069 63.038 63.100 0.011 0.000 0.771 45 P CB 0.558 32.128 31.700 -0.216 0.000 0.864 46 T N 2.431 117.124 114.554 0.232 0.000 2.772 46 T HA 0.233 4.583 4.350 0.000 0.000 0.288 46 T C -0.119 174.755 174.700 0.291 0.000 0.994 46 T CA -0.444 61.780 62.100 0.206 0.000 0.951 46 T CB 0.075 68.993 68.868 0.085 0.000 0.933 46 T HN 0.231 nan 8.240 nan 0.000 0.447 47 T N 3.150 117.863 114.554 0.265 0.000 2.778 47 T HA 0.061 4.411 4.350 0.000 0.000 0.282 47 T C 1.783 176.494 174.700 0.018 0.000 0.983 47 T CA -0.192 61.944 62.100 0.059 0.000 1.193 47 T CB 0.169 69.065 68.868 0.047 0.000 0.938 47 T HN 0.588 nan 8.240 nan 0.000 0.523 48 V N 1.408 121.315 119.914 -0.012 0.000 3.125 48 V HA 0.420 4.540 4.120 0.000 0.000 0.249 48 V C 0.495 176.593 176.094 0.007 0.000 1.113 48 V CA 0.444 62.692 62.300 -0.087 0.000 1.106 48 V CB -0.012 31.650 31.823 -0.268 0.000 0.768 48 V HN 0.668 nan 8.190 nan 0.000 0.468 49 I N 1.441 122.056 120.570 0.075 0.000 2.680 49 I HA 0.500 4.670 4.170 0.000 0.000 0.291 49 I C -1.237 174.934 176.117 0.091 0.000 1.244 49 I CA -0.666 60.685 61.300 0.085 0.000 1.042 49 I CB 2.078 40.187 38.000 0.182 0.000 1.277 49 I HN 0.477 nan 8.210 nan 0.000 0.423 50 Y N 1.945 122.213 120.300 -0.053 0.000 2.576 50 Y HA 0.636 5.186 4.550 0.000 0.000 0.346 50 Y C 0.206 176.022 175.900 -0.141 0.000 1.018 50 Y CA -1.134 56.904 58.100 -0.103 0.000 1.050 50 Y CB 1.362 39.762 38.460 -0.100 0.000 1.280 50 Y HN 0.691 nan 8.280 nan 0.000 0.474 51 E N 2.448 122.543 120.200 -0.175 0.000 2.389 51 E HA -0.290 4.060 4.350 0.000 0.000 0.243 51 E C -0.511 175.952 176.600 -0.228 0.000 1.154 51 E CA 0.924 56.970 56.400 -0.591 0.000 0.723 51 E CB -1.178 28.011 29.700 -0.852 0.000 1.261 51 E HN 0.897 nan 8.360 nan 0.000 0.390 52 D N -1.790 118.624 120.400 0.024 0.000 3.164 52 D HA -0.264 4.376 4.640 0.000 0.000 0.194 52 D C 0.769 177.107 176.300 0.062 0.000 1.437 52 D CA 2.269 56.334 54.000 0.108 0.000 2.125 52 D CB -1.381 39.520 40.800 0.168 0.000 1.321 52 D HN 0.733 nan 8.370 nan 0.000 0.465 53 N N -0.774 117.888 118.700 -0.062 0.000 2.039 53 N HA 0.003 4.743 4.740 0.000 0.000 0.228 53 N C -0.588 174.819 175.510 -0.172 0.000 1.369 53 N CA -0.381 52.625 53.050 -0.074 0.000 0.806 53 N CB 0.775 39.242 38.487 -0.034 0.000 1.190 53 N HN -0.007 nan 8.380 nan 0.000 0.506 54 Q N 1.711 121.288 119.800 -0.372 0.000 2.274 54 Q HA 0.301 4.641 4.340 0.000 0.000 0.256 54 Q C -0.489 175.206 176.000 -0.508 0.000 0.927 54 Q CA 0.007 55.455 55.803 -0.593 0.000 0.939 54 Q CB 1.969 29.975 28.738 -1.220 0.000 1.201 54 Q HN 0.240 nan 8.270 nan 0.000 0.426 55 R N 3.424 123.795 120.500 -0.216 0.000 2.202 55 R HA 0.353 4.693 4.340 0.000 0.000 0.334 55 R C -2.016 174.368 176.300 0.140 0.000 1.036 55 R CA -1.622 54.466 56.100 -0.021 0.000 0.878 55 R CB 0.523 30.830 30.300 0.012 0.000 1.067 55 R HN 0.379 nan 8.270 nan 0.000 0.457 56 P HA -0.036 nan 4.420 nan 0.000 0.271 56 P C -0.176 177.196 177.300 0.119 0.000 1.233 56 P CA -0.280 62.981 63.100 0.268 0.000 0.789 56 P CB 0.606 32.394 31.700 0.147 0.000 0.951 57 S N 0.106 115.858 115.700 0.087 0.000 2.558 57 S HA 0.307 4.777 4.470 0.000 0.000 0.293 57 S C 1.437 176.059 174.600 0.037 0.000 1.292 57 S CA 1.222 59.453 58.200 0.052 0.000 1.063 57 S CB -1.217 62.005 63.200 0.038 0.000 0.831 57 S HN 0.889 nan 8.310 nan 0.000 0.499 58 G N 2.635 111.454 108.800 0.033 0.000 2.176 58 G HA2 -0.208 3.752 3.960 0.000 0.000 0.253 58 G HA3 -0.208 3.752 3.960 0.000 0.000 0.253 58 G C -0.037 174.873 174.900 0.017 0.000 0.979 58 G CA 0.057 45.172 45.100 0.025 0.000 0.641 58 G HN 0.921 nan 8.290 nan 0.000 0.530 59 V N 2.347 122.270 119.914 0.016 0.000 2.394 59 V HA 0.514 4.634 4.120 0.000 0.000 0.282 59 V C -1.490 174.644 176.094 0.066 0.000 1.031 59 V CA -1.549 60.744 62.300 -0.013 0.000 0.881 59 V CB 1.562 33.340 31.823 -0.074 0.000 0.982 59 V HN 0.158 nan 8.190 nan 0.000 0.451 60 P HA 0.166 nan 4.420 nan 0.000 0.271 60 P C 0.187 177.614 177.300 0.211 0.000 1.218 60 P CA -0.334 62.876 63.100 0.183 0.000 0.780 60 P CB 0.511 32.356 31.700 0.242 0.000 0.901 61 D N 1.663 122.133 120.400 0.117 0.000 2.384 61 D HA -0.187 4.453 4.640 0.000 0.000 0.222 61 D C 1.222 177.553 176.300 0.052 0.000 0.976 61 D CA 0.746 54.793 54.000 0.078 0.000 0.915 61 D CB -0.457 40.365 40.800 0.036 0.000 0.896 61 D HN 0.424 nan 8.370 nan 0.000 0.523 62 R N -0.390 120.133 120.500 0.038 0.000 2.316 62 R HA 0.025 4.365 4.340 0.000 0.000 0.202 62 R C -0.235 175.911 176.300 -0.257 0.000 1.029 62 R CA 0.136 56.161 56.100 -0.126 0.000 1.018 62 R CB -0.642 29.541 30.300 -0.195 0.000 0.888 62 R HN 0.115 nan 8.270 nan 0.000 0.471 63 F N 2.107 122.013 119.950 -0.072 0.000 2.410 63 F HA 0.264 4.791 4.527 0.000 0.000 0.349 63 F C 0.271 176.001 175.800 -0.116 0.000 1.117 63 F CA -0.338 57.597 58.000 -0.109 0.000 1.104 63 F CB 1.671 40.631 39.000 -0.066 0.000 1.122 63 F HN 0.009 nan 8.300 nan 0.000 0.483 64 S N 1.238 116.924 115.700 -0.024 0.000 2.540 64 S HA 0.838 5.308 4.470 0.000 0.000 0.275 64 S C -0.516 174.014 174.600 -0.117 0.000 1.123 64 S CA -1.063 57.103 58.200 -0.057 0.000 0.907 64 S CB 1.677 64.837 63.200 -0.066 0.000 1.081 64 S HN 0.854 nan 8.310 nan 0.000 0.476 65 G N 0.966 109.723 108.800 -0.071 0.000 2.379 65 G HA2 0.634 4.594 3.960 0.000 0.000 0.327 65 G HA3 0.634 4.594 3.960 0.000 0.000 0.327 65 G C -0.488 174.415 174.900 0.005 0.000 1.145 65 G CA -0.738 44.339 45.100 -0.038 0.000 0.905 65 G HN 1.057 nan 8.290 nan 0.000 0.466 66 S N 0.727 116.446 115.700 0.031 0.000 2.634 66 S HA 0.768 5.238 4.470 0.000 0.000 0.296 66 S C -0.893 173.759 174.600 0.087 0.000 1.104 66 S CA -0.932 57.293 58.200 0.041 0.000 0.920 66 S CB 2.042 65.246 63.200 0.007 0.000 1.111 66 S HN 0.362 nan 8.310 nan 0.000 0.493 67 I N 1.572 122.182 120.570 0.066 0.000 2.406 67 I HA 0.449 4.619 4.170 0.000 0.000 0.290 67 I C -0.857 175.285 176.117 0.042 0.000 0.999 67 I CA -0.693 60.647 61.300 0.068 0.000 1.124 67 I CB 1.300 39.336 38.000 0.060 0.000 1.289 67 I HN 0.961 nan 8.210 nan 0.000 0.441 68 D N 3.224 123.647 120.400 0.040 0.000 2.464 68 D HA 0.249 4.889 4.640 0.000 0.000 0.243 68 D C 0.719 177.028 176.300 0.013 0.000 1.104 68 D CA -0.050 53.963 54.000 0.022 0.000 0.883 68 D CB 1.174 41.987 40.800 0.021 0.000 1.050 68 D HN 0.351 nan 8.370 nan 0.000 0.524 69 S N 1.612 117.314 115.700 0.004 0.000 2.507 69 S HA -0.127 4.343 4.470 0.000 0.000 0.235 69 S C 1.873 176.469 174.600 -0.007 0.000 0.988 69 S CA 0.890 59.086 58.200 -0.007 0.000 0.944 69 S CB -0.084 63.108 63.200 -0.012 0.000 0.762 69 S HN 0.576 nan 8.310 nan 0.000 0.526 70 S N 1.130 116.829 115.700 -0.001 0.000 2.428 70 S HA -0.046 4.424 4.470 0.000 0.000 0.230 70 S C 1.696 176.298 174.600 0.002 0.000 1.014 70 S CA 1.534 59.733 58.200 -0.001 0.000 0.957 70 S CB -0.153 63.048 63.200 0.001 0.000 0.784 70 S HN 0.611 nan 8.310 nan 0.000 0.499 71 S N -0.064 115.640 115.700 0.006 0.000 2.539 71 S HA 0.292 4.762 4.470 0.000 0.000 0.221 71 S C 0.584 175.190 174.600 0.009 0.000 0.987 71 S CA 0.352 58.558 58.200 0.010 0.000 0.929 71 S CB -0.432 62.778 63.200 0.017 0.000 0.832 71 S HN 0.579 nan 8.310 nan 0.000 0.492 72 N N 1.333 120.033 118.700 0.001 0.000 2.776 72 N HA -0.173 4.567 4.740 0.000 0.000 0.250 72 N C -0.526 174.984 175.510 -0.001 0.000 1.112 72 N CA 0.900 53.943 53.050 -0.012 0.000 0.733 72 N CB -1.575 36.899 38.487 -0.022 0.000 1.097 72 N HN 0.806 nan 8.380 nan 0.000 0.558 73 S N -1.778 113.936 115.700 0.023 0.000 2.566 73 S HA 0.899 5.369 4.470 0.000 0.000 0.298 73 S C -0.124 174.526 174.600 0.083 0.000 1.083 73 S CA -0.343 57.890 58.200 0.054 0.000 0.978 73 S CB 2.397 65.638 63.200 0.068 0.000 1.073 73 S HN 0.542 nan 8.310 nan 0.000 0.491 74 A N 1.537 124.441 122.820 0.140 0.000 2.306 74 A HA 0.852 5.172 4.320 0.000 0.000 0.330 74 A C -0.113 177.709 177.584 0.397 0.000 1.146 74 A CA -0.729 51.459 52.037 0.251 0.000 0.827 74 A CB 0.927 20.085 19.000 0.263 0.000 1.178 74 A HN 0.931 nan 8.150 nan 0.000 0.490 75 S N 0.189 116.082 115.700 0.320 0.000 2.548 75 S HA 0.626 5.096 4.470 0.000 0.000 0.286 75 S C -1.149 173.289 174.600 -0.269 0.000 1.098 75 S CA -0.495 57.776 58.200 0.118 0.000 0.930 75 S CB 1.522 64.729 63.200 0.012 0.000 1.070 75 S HN 0.819 nan 8.310 nan 0.000 0.480 76 L N 2.309 123.074 121.223 -0.764 0.000 2.313 76 L HA 0.667 5.007 4.340 0.000 0.000 0.283 76 L C -0.708 175.834 176.870 -0.548 0.000 1.013 76 L CA 0.249 54.512 54.840 -0.961 0.000 0.816 76 L CB 1.501 42.525 42.059 -1.726 0.000 1.236 76 L HN 0.697 nan 8.230 nan 0.000 0.419 77 T N 6.605 120.927 114.554 -0.388 0.000 2.770 77 T HA 0.567 4.917 4.350 0.000 0.000 0.283 77 T C -0.096 174.383 174.700 -0.368 0.000 0.988 77 T CA -0.076 61.837 62.100 -0.313 0.000 0.957 77 T CB 0.580 69.320 68.868 -0.213 0.000 0.930 77 T HN 0.434 nan 8.240 nan 0.000 0.443 78 I N 3.534 123.856 120.570 -0.413 0.000 2.337 78 I HA 0.289 4.460 4.170 0.000 0.000 0.285 78 I C 0.760 176.670 176.117 -0.345 0.000 1.041 78 I CA -0.742 60.246 61.300 -0.519 0.000 1.199 78 I CB 0.682 38.251 38.000 -0.718 0.000 1.370 78 I HN 0.576 nan 8.210 nan 0.000 0.470 79 S N 3.503 119.027 115.700 -0.293 0.000 2.586 79 S HA 0.547 5.017 4.470 0.000 0.000 0.274 79 S C 1.126 175.620 174.600 -0.178 0.000 1.281 79 S CA 0.003 58.086 58.200 -0.195 0.000 1.035 79 S CB 1.547 64.659 63.200 -0.146 0.000 0.962 79 S HN 1.091 nan 8.310 nan 0.000 0.512 80 G N 1.667 110.390 108.800 -0.128 0.000 2.341 80 G HA2 -0.241 3.719 3.960 0.000 0.000 0.292 80 G HA3 -0.241 3.719 3.960 0.000 0.000 0.292 80 G C 0.097 174.928 174.900 -0.115 0.000 1.021 80 G CA 0.104 45.143 45.100 -0.101 0.000 0.905 80 G HN 0.945 nan 8.290 nan 0.000 0.508 81 L N -1.167 119.970 121.223 -0.144 0.000 2.954 81 L HA -0.107 4.233 4.340 0.000 0.000 0.316 81 L C 0.982 177.811 176.870 -0.069 0.000 1.192 81 L CA 1.072 55.835 54.840 -0.128 0.000 0.863 81 L CB 0.178 42.173 42.059 -0.107 0.000 1.198 81 L HN 0.340 nan 8.230 nan 0.000 0.519 82 K N 0.799 121.172 120.400 -0.044 0.000 2.166 82 K HA 0.237 4.557 4.320 0.000 0.000 0.245 82 K C 1.134 177.746 176.600 0.020 0.000 0.967 82 K CA -0.008 56.279 56.287 -0.001 0.000 0.863 82 K CB 1.615 34.130 32.500 0.025 0.000 1.107 82 K HN 0.619 nan 8.250 nan 0.000 0.436 83 T N -1.935 112.634 114.554 0.025 0.000 2.881 83 T HA -0.180 4.170 4.350 0.000 0.000 0.270 83 T C 1.238 175.972 174.700 0.056 0.000 1.068 83 T CA 1.459 63.579 62.100 0.034 0.000 1.131 83 T CB -0.232 68.651 68.868 0.025 0.000 0.871 83 T HN 0.758 nan 8.240 nan 0.000 0.479 84 E N 1.394 121.633 120.200 0.066 0.000 2.333 84 E HA -0.182 4.168 4.350 0.000 0.000 0.198 84 E C 1.003 177.684 176.600 0.134 0.000 1.007 84 E CA 1.250 57.702 56.400 0.088 0.000 0.845 84 E CB -0.367 29.384 29.700 0.086 0.000 0.766 84 E HN 0.464 nan 8.360 nan 0.000 0.507 85 D N 1.477 121.972 120.400 0.158 0.000 2.289 85 D HA -0.073 4.567 4.640 0.000 0.000 0.207 85 D C 0.312 176.786 176.300 0.290 0.000 0.966 85 D CA 0.390 54.554 54.000 0.272 0.000 0.868 85 D CB -0.215 40.691 40.800 0.177 0.000 0.943 85 D HN 0.377 nan 8.370 nan 0.000 0.514 86 E N 0.684 120.986 120.200 0.171 0.000 2.729 86 E HA 0.187 4.537 4.350 0.000 0.000 0.246 86 E C -0.498 176.177 176.600 0.125 0.000 0.984 86 E CA -0.154 56.334 56.400 0.146 0.000 0.951 86 E CB 0.166 29.917 29.700 0.085 0.000 0.914 86 E HN 0.155 nan 8.360 nan 0.000 0.509 87 A N 4.452 127.347 122.820 0.126 0.000 2.410 87 A HA 0.342 4.662 4.320 0.000 0.000 0.300 87 A C -1.648 175.870 177.584 -0.110 0.000 1.077 87 A CA -0.907 51.099 52.037 -0.053 0.000 0.610 87 A CB 0.863 19.726 19.000 -0.227 0.000 1.371 87 A HN 0.584 nan 8.150 nan 0.000 0.510 88 D N -0.260 119.995 120.400 -0.241 0.000 2.181 88 D HA 0.675 5.315 4.640 0.000 0.000 0.248 88 D C -1.470 174.493 176.300 -0.561 0.000 1.020 88 D CA 0.674 54.519 54.000 -0.257 0.000 0.891 88 D CB 0.927 41.632 40.800 -0.159 0.000 1.187 88 D HN 0.342 nan 8.370 nan 0.000 0.443 89 Y N 0.664 120.844 120.300 -0.200 0.000 2.425 89 Y HA 0.442 4.992 4.550 0.000 0.000 0.344 89 Y C -0.759 175.021 175.900 -0.199 0.000 0.969 89 Y CA -0.894 57.208 58.100 0.003 0.000 1.052 89 Y CB 1.487 40.045 38.460 0.164 0.000 1.215 89 Y HN 0.246 nan 8.280 nan 0.000 0.451 90 Y N 1.967 122.598 120.300 0.552 0.000 2.326 90 Y HA 0.432 4.982 4.550 0.000 0.000 0.329 90 Y C 0.282 176.363 175.900 0.301 0.000 0.973 90 Y CA -1.385 56.965 58.100 0.418 0.000 1.162 90 Y CB 1.076 39.786 38.460 0.415 0.000 1.147 90 Y HN 0.830 nan 8.280 nan 0.000 0.456 91 c N 2.222 120.743 118.600 -0.133 0.000 2.639 91 c HA 0.661 5.231 4.570 0.000 0.000 0.360 91 c C -0.193 173.775 174.090 -0.203 0.000 1.351 91 c CA -0.244 55.628 56.329 -0.761 0.000 2.408 91 c CB 1.099 42.745 42.510 -1.441 0.000 2.517 91 c HN 0.896 nan 8.230 nan 0.000 0.696 92 Q N 0.978 120.562 119.800 -0.360 0.000 2.541 92 Q HA 0.472 4.812 4.340 0.000 0.000 0.259 92 Q C -1.209 174.531 176.000 -0.433 0.000 0.974 92 Q CA 0.123 55.675 55.803 -0.418 0.000 0.955 92 Q CB 2.008 30.437 28.738 -0.516 0.000 1.517 92 Q HN 1.110 nan 8.270 nan 0.000 0.412 93 S N 2.215 117.669 115.700 -0.410 0.000 2.903 93 S HA 0.799 5.269 4.470 0.000 0.000 0.314 93 S C -1.731 172.548 174.600 -0.535 0.000 1.177 93 S CA -0.305 57.620 58.200 -0.459 0.000 0.859 93 S CB 1.008 64.149 63.200 -0.098 0.000 1.265 93 S HN 0.476 nan 8.310 nan 0.000 0.584 94 Y N 1.579 121.975 120.300 0.159 0.000 2.429 94 Y HA 0.399 4.949 4.550 -0.000 0.000 0.342 94 Y C 0.328 176.429 175.900 0.334 0.000 1.004 94 Y CA -1.015 57.180 58.100 0.158 0.000 1.075 94 Y CB 0.992 39.505 38.460 0.087 0.000 1.214 94 Y HN 0.765 nan 8.280 nan 0.000 0.455 95 D N -0.459 120.210 120.400 0.448 0.000 2.414 95 D HA 0.035 4.675 4.640 0.000 0.000 0.251 95 D C 0.931 177.370 176.300 0.231 0.000 1.252 95 D CA -0.229 54.068 54.000 0.496 0.000 0.999 95 D CB 0.691 41.647 40.800 0.260 0.000 1.093 95 D HN 0.508 nan 8.370 nan 0.000 0.515 96 S N -0.304 115.488 115.700 0.154 0.000 2.387 96 S HA -0.185 4.286 4.470 0.000 0.000 0.230 96 S C 1.498 176.071 174.600 -0.044 0.000 1.035 96 S CA 1.201 59.426 58.200 0.042 0.000 1.014 96 S CB -0.672 62.547 63.200 0.032 0.000 0.836 96 S HN 0.505 nan 8.310 nan 0.000 0.466 97 S N 2.180 117.803 115.700 -0.130 0.000 2.743 97 S HA 0.248 4.718 4.470 0.000 0.000 0.230 97 S C 0.653 175.004 174.600 -0.414 0.000 0.950 97 S CA -0.136 57.867 58.200 -0.328 0.000 0.976 97 S CB -0.564 62.305 63.200 -0.551 0.000 0.779 97 S HN 0.509 nan 8.310 nan 0.000 0.487 98 N N 1.956 120.548 118.700 -0.180 0.000 2.753 98 N HA -0.181 4.559 4.740 0.000 0.000 0.251 98 N C -0.912 174.599 175.510 0.003 0.000 1.097 98 N CA 0.698 53.676 53.050 -0.121 0.000 0.786 98 N CB -1.422 36.958 38.487 -0.179 0.000 1.137 98 N HN 0.533 nan 8.380 nan 0.000 0.566 99 H N -0.364 118.769 119.070 0.106 0.000 2.629 99 H HA 0.351 4.907 4.556 0.000 0.000 0.357 99 H C 0.848 176.254 175.328 0.131 0.000 1.121 99 H CA 0.188 56.287 56.048 0.085 0.000 1.406 99 H CB 1.100 30.873 29.762 0.018 0.000 1.456 99 H HN 0.109 nan 8.280 nan 0.000 0.579 100 V N 1.047 121.096 119.914 0.225 0.000 2.743 100 V HA 0.547 4.667 4.120 0.000 0.000 0.301 100 V C -0.198 175.842 176.094 -0.089 0.000 1.057 100 V CA -0.550 61.791 62.300 0.068 0.000 1.006 100 V CB 1.546 33.373 31.823 0.007 0.000 1.024 100 V HN 0.396 nan 8.190 nan 0.000 0.473 101 V N 4.933 124.695 119.914 -0.252 0.000 2.524 101 V HA 0.480 4.600 4.120 0.000 0.000 0.297 101 V C -0.735 175.189 176.094 -0.283 0.000 1.035 101 V CA -0.216 61.936 62.300 -0.247 0.000 0.867 101 V CB 1.363 32.947 31.823 -0.398 0.000 1.004 101 V HN 0.853 nan 8.190 nan 0.000 0.426 102 F N 2.283 122.179 119.950 -0.089 0.000 2.422 102 F HA 0.701 5.228 4.527 0.000 0.000 0.333 102 F C 1.285 177.081 175.800 -0.007 0.000 1.095 102 F CA -0.035 57.939 58.000 -0.043 0.000 1.038 102 F CB 1.659 40.614 39.000 -0.076 0.000 1.156 102 F HN 0.615 nan 8.300 nan 0.000 0.483 103 G N 1.063 109.994 108.800 0.219 0.000 2.699 103 G HA2 0.261 4.221 3.960 0.000 0.000 0.246 103 G HA3 0.261 4.221 3.960 0.000 0.000 0.246 103 G C 1.102 176.154 174.900 0.253 0.000 1.219 103 G CA -0.196 45.009 45.100 0.176 0.000 0.866 103 G HN 0.962 nan 8.290 nan 0.000 0.572 104 G N -0.956 107.933 108.800 0.149 0.000 2.535 104 G HA2 0.428 4.388 3.960 0.000 0.000 0.218 104 G HA3 0.428 4.388 3.960 0.000 0.000 0.218 104 G C 1.090 176.098 174.900 0.181 0.000 1.122 104 G CA 0.993 46.167 45.100 0.123 0.000 0.769 104 G HN 2.059 nan 8.290 nan 0.000 0.549 105 G N -2.148 106.754 108.800 0.169 0.000 2.705 105 G HA2 0.174 4.134 3.960 0.000 0.000 0.686 105 G HA3 0.174 4.134 3.960 0.000 0.000 0.686 105 G C -0.541 174.290 174.900 -0.114 0.000 1.285 105 G CA -0.323 44.650 45.100 -0.213 0.000 0.800 105 G HN 0.779 nan 8.290 nan 0.000 0.611 106 T N 2.470 116.934 114.554 -0.149 0.000 3.031 106 T HA 0.398 4.748 4.350 0.000 0.000 0.305 106 T C -0.014 174.722 174.700 0.060 0.000 0.985 106 T CA -0.804 61.315 62.100 0.031 0.000 1.008 106 T CB 1.634 70.570 68.868 0.112 0.000 1.005 106 T HN 0.600 nan 8.240 nan 0.000 0.444 107 K N 3.334 123.778 120.400 0.074 0.000 2.294 107 K HA 0.151 4.471 4.320 0.000 0.000 0.288 107 K C -0.384 176.288 176.600 0.120 0.000 1.072 107 K CA -0.522 55.817 56.287 0.087 0.000 0.960 107 K CB 0.079 32.626 32.500 0.078 0.000 1.043 107 K HN 0.442 nan 8.250 nan 0.000 0.455 108 L N 4.475 125.813 121.223 0.190 0.000 2.283 108 L HA 0.190 4.530 4.340 0.000 0.000 0.287 108 L C -0.440 176.500 176.870 0.117 0.000 1.073 108 L CA 0.387 55.324 54.840 0.161 0.000 0.822 108 L CB 0.899 43.077 42.059 0.199 0.000 1.186 108 L HN 0.340 nan 8.230 nan 0.000 0.436 109 T N 4.577 119.172 114.554 0.068 0.000 2.837 109 T HA 0.480 4.830 4.350 0.000 0.000 0.285 109 T C -0.425 174.294 174.700 0.032 0.000 0.984 109 T CA -0.340 61.790 62.100 0.050 0.000 1.049 109 T CB 1.349 70.239 68.868 0.036 0.000 0.947 109 T HN 0.338 nan 8.240 nan 0.000 0.472 110 V N 5.926 125.858 119.914 0.031 0.000 2.333 110 V HA 0.646 4.766 4.120 0.000 0.000 0.274 110 V C -0.341 175.758 176.094 0.008 0.000 1.028 110 V CA -0.387 61.923 62.300 0.016 0.000 0.851 110 V CB 0.547 32.384 31.823 0.023 0.000 1.000 110 V HN 0.712 nan 8.190 nan 0.000 0.456 111 L N 0.000 121.222 121.223 -0.001 0.000 2.949 111 L HA 0.000 4.340 4.340 0.000 0.000 0.249 111 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 111 L CB 0.000 42.061 42.059 0.004 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502