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 2qpz_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVKWIEAVAL SDILEGDVLG VTVEGKELAL YEVEGEIYAT DNLCTHGSAR DATA SEQUENCE MSDGYLEGRE IECPLHQGRF DVCTGKALCA PVTQNIKTYP VKIENLRVMI DATA SEQUENCE DLS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.617 174.700 -0.139 0.000 1.109 1 T CA 0.000 62.051 62.100 -0.082 0.000 1.349 1 T CB 0.000 68.827 68.868 -0.069 0.000 0.612 2 V N 3.152 122.957 119.914 -0.182 0.000 2.409 2 V HA 0.707 4.830 4.120 0.005 0.000 0.291 2 V C -0.170 175.707 176.094 -0.361 0.000 1.020 2 V CA -0.672 61.412 62.300 -0.359 0.000 0.848 2 V CB 1.792 33.368 31.823 -0.411 0.000 0.990 2 V HN 0.773 nan 8.190 nan 0.000 0.430 3 K N 4.431 124.575 120.400 -0.426 0.000 2.640 3 K HA 0.387 4.710 4.320 0.005 0.000 0.245 3 K C -1.593 174.869 176.600 -0.230 0.000 0.962 3 K CA -0.477 55.662 56.287 -0.247 0.000 0.896 3 K CB 1.121 33.549 32.500 -0.120 0.000 1.147 3 K HN 0.636 nan 8.250 nan 0.000 0.445 4 W N 5.715 127.019 121.300 0.007 0.000 2.316 4 W HA 0.354 5.018 4.660 0.007 0.000 0.311 4 W C 0.029 176.544 176.519 -0.006 0.000 1.217 4 W CA -0.869 56.477 57.345 0.002 0.000 1.199 4 W CB 0.766 30.226 29.460 -0.000 0.000 1.202 4 W HN 0.178 nan 8.180 nan 0.000 0.528 5 I N 2.569 123.303 120.570 0.272 0.000 2.545 5 I HA 0.150 4.323 4.170 0.005 0.000 0.292 5 I C 0.026 176.209 176.117 0.111 0.000 1.040 5 I CA -1.569 59.811 61.300 0.134 0.000 1.068 5 I CB 1.453 39.489 38.000 0.060 0.000 1.251 5 I HN 0.479 nan 8.210 nan 0.000 0.424 6 E N 3.482 123.720 120.200 0.062 0.000 2.360 6 E HA 0.426 4.779 4.350 0.005 0.000 0.269 6 E C -0.076 176.533 176.600 0.015 0.000 1.022 6 E CA 0.053 56.472 56.400 0.031 0.000 0.887 6 E CB 1.378 31.084 29.700 0.010 0.000 0.990 6 E HN 0.768 nan 8.360 nan 0.000 0.426 7 A N 4.540 127.363 122.820 0.005 0.000 2.182 7 A HA 0.304 4.628 4.320 0.005 0.000 0.222 7 A C 0.183 177.756 177.584 -0.018 0.000 1.904 7 A CA 0.697 52.727 52.037 -0.010 0.000 0.808 7 A CB -0.071 18.922 19.000 -0.012 0.000 1.404 7 A HN 0.540 nan 8.150 nan 0.000 0.587 8 V N -3.690 116.211 119.914 -0.021 0.000 3.102 8 V HA 0.847 4.970 4.120 0.005 0.000 0.312 8 V C 0.115 176.195 176.094 -0.023 0.000 1.135 8 V CA -1.035 61.252 62.300 -0.022 0.000 1.022 8 V CB 0.888 32.696 31.823 -0.025 0.000 1.056 8 V HN 1.075 nan 8.190 nan 0.000 0.436 9 A N 1.554 124.361 122.820 -0.022 0.000 2.462 9 A HA 0.492 4.815 4.320 0.005 0.000 0.243 9 A C 0.932 178.502 177.584 -0.023 0.000 1.076 9 A CA 0.281 52.304 52.037 -0.023 0.000 0.773 9 A CB 0.091 19.080 19.000 -0.019 0.000 1.010 9 A HN 1.946 nan 8.150 nan 0.000 0.493 10 L N 2.194 123.401 121.223 -0.027 0.000 2.465 10 L HA -0.047 4.296 4.340 0.005 0.000 0.224 10 L C 1.968 178.828 176.870 -0.018 0.000 1.145 10 L CA 2.009 56.834 54.840 -0.026 0.000 0.834 10 L CB -0.442 41.597 42.059 -0.033 0.000 0.944 10 L HN 0.687 nan 8.230 nan 0.000 0.451 11 S N -0.873 114.817 115.700 -0.016 0.000 2.383 11 S HA -0.183 4.290 4.470 0.005 0.000 0.227 11 S C 1.546 176.141 174.600 -0.009 0.000 1.026 11 S CA 1.089 59.283 58.200 -0.011 0.000 0.981 11 S CB -0.731 62.462 63.200 -0.011 0.000 0.818 11 S HN 0.548 nan 8.310 nan 0.000 0.472 12 D N 1.197 121.591 120.400 -0.012 0.000 2.265 12 D HA 0.003 4.646 4.640 0.005 0.000 0.208 12 D C 0.413 176.708 176.300 -0.009 0.000 0.977 12 D CA 0.716 54.709 54.000 -0.011 0.000 0.871 12 D CB -0.133 40.658 40.800 -0.016 0.000 0.925 12 D HN 0.363 nan 8.370 nan 0.000 0.485 13 I N 2.812 123.377 120.570 -0.007 0.000 2.276 13 I HA 0.019 4.192 4.170 0.005 0.000 0.290 13 I C 0.056 176.179 176.117 0.009 0.000 1.109 13 I CA -0.537 60.763 61.300 0.001 0.000 1.229 13 I CB 0.194 38.195 38.000 0.001 0.000 1.452 13 I HN -0.254 nan 8.210 nan 0.000 0.497 14 L N 5.126 126.357 121.223 0.013 0.000 2.456 14 L HA 0.108 4.451 4.340 0.005 0.000 0.246 14 L C 1.168 178.056 176.870 0.030 0.000 1.238 14 L CA 0.203 55.055 54.840 0.019 0.000 0.826 14 L CB -0.285 41.786 42.059 0.021 0.000 1.150 14 L HN 0.495 nan 8.230 nan 0.000 0.514 15 E N 0.080 120.300 120.200 0.032 0.000 2.415 15 E HA 0.166 4.519 4.350 0.005 0.000 0.262 15 E C 0.887 177.519 176.600 0.053 0.000 1.038 15 E CA 0.542 56.967 56.400 0.041 0.000 0.921 15 E CB 0.201 29.922 29.700 0.036 0.000 0.950 15 E HN 0.754 nan 8.360 nan 0.000 0.438 16 G N 3.643 112.481 108.800 0.064 0.000 2.309 16 G HA2 -0.324 3.639 3.960 0.005 0.000 0.286 16 G HA3 -0.324 3.639 3.960 0.005 0.000 0.286 16 G C -0.097 174.853 174.900 0.084 0.000 1.002 16 G CA 0.956 46.100 45.100 0.073 0.000 0.786 16 G HN 0.711 nan 8.290 nan 0.000 0.511 17 D N -1.266 119.181 120.400 0.079 0.000 2.304 17 D HA 0.511 5.154 4.640 0.005 0.000 0.247 17 D C 0.165 176.510 176.300 0.074 0.000 1.089 17 D CA -0.044 53.995 54.000 0.065 0.000 0.910 17 D CB 1.650 42.474 40.800 0.039 0.000 1.199 17 D HN 0.231 nan 8.370 nan 0.000 0.426 18 V N 4.771 124.714 119.914 0.048 0.000 2.417 18 V HA 0.598 4.721 4.120 0.005 0.000 0.291 18 V C -1.494 174.551 176.094 -0.082 0.000 1.024 18 V CA -0.608 61.660 62.300 -0.053 0.000 0.861 18 V CB 1.349 33.159 31.823 -0.023 0.000 0.985 18 V HN 0.431 nan 8.190 nan 0.000 0.436 19 L N 6.546 127.681 121.223 -0.146 0.000 2.362 19 L HA 0.916 5.259 4.340 0.005 0.000 0.275 19 L C 0.341 177.130 176.870 -0.134 0.000 0.998 19 L CA 0.207 54.986 54.840 -0.102 0.000 0.820 19 L CB 1.761 43.777 42.059 -0.072 0.000 1.270 19 L HN 0.738 nan 8.230 nan 0.000 0.415 20 G N 4.280 113.025 108.800 -0.092 0.000 2.353 20 G HA2 0.559 4.522 3.960 0.005 0.000 0.284 20 G HA3 0.559 4.522 3.960 0.005 0.000 0.284 20 G C -0.775 174.083 174.900 -0.068 0.000 1.172 20 G CA 0.042 45.091 45.100 -0.085 0.000 0.854 20 G HN 0.925 nan 8.290 nan 0.000 0.485 21 V N -0.293 119.576 119.914 -0.074 0.000 3.102 21 V HA 0.920 5.043 4.120 0.005 0.000 0.312 21 V C -0.276 175.780 176.094 -0.063 0.000 1.135 21 V CA -0.970 61.293 62.300 -0.062 0.000 1.022 21 V CB 1.984 33.769 31.823 -0.064 0.000 1.056 21 V HN 0.619 nan 8.190 nan 0.000 0.436 22 T N 1.866 116.388 114.554 -0.052 0.000 2.847 22 T HA 0.698 5.051 4.350 0.005 0.000 0.291 22 T C -0.799 173.870 174.700 -0.052 0.000 0.998 22 T CA -0.366 61.703 62.100 -0.051 0.000 0.967 22 T CB 1.288 70.135 68.868 -0.036 0.000 0.954 22 T HN 0.806 nan 8.240 nan 0.000 0.441 23 V N 3.169 123.043 119.914 -0.067 0.000 2.483 23 V HA 0.410 4.533 4.120 0.005 0.000 0.297 23 V C 0.447 176.506 176.094 -0.058 0.000 1.027 23 V CA -0.949 61.314 62.300 -0.061 0.000 0.855 23 V CB 1.431 33.207 31.823 -0.078 0.000 0.995 23 V HN 1.038 nan 8.190 nan 0.000 0.424 24 E N 3.419 123.597 120.200 -0.037 0.000 2.403 24 E HA -0.315 4.038 4.350 0.005 0.000 0.241 24 E C 1.293 177.876 176.600 -0.029 0.000 1.201 24 E CA 0.741 57.124 56.400 -0.029 0.000 0.721 24 E CB -1.177 28.505 29.700 -0.029 0.000 1.245 24 E HN 1.573 nan 8.360 nan 0.000 0.392 25 G N -0.196 108.587 108.800 -0.029 0.000 2.199 25 G HA2 -0.359 3.604 3.960 0.005 0.000 0.254 25 G HA3 -0.359 3.604 3.960 0.005 0.000 0.254 25 G C 0.216 175.098 174.900 -0.030 0.000 0.982 25 G CA 0.790 45.875 45.100 -0.024 0.000 0.632 25 G HN 0.268 nan 8.290 nan 0.000 0.529 26 K N 1.200 121.571 120.400 -0.049 0.000 2.156 26 K HA 0.517 4.840 4.320 0.005 0.000 0.271 26 K C -0.096 176.460 176.600 -0.073 0.000 0.995 26 K CA -0.452 55.800 56.287 -0.060 0.000 0.890 26 K CB 1.265 33.706 32.500 -0.098 0.000 1.073 26 K HN 0.278 nan 8.250 nan 0.000 0.454 27 E N 3.120 123.289 120.200 -0.052 0.000 2.167 27 E HA 0.231 4.584 4.350 0.005 0.000 0.284 27 E C -0.811 175.751 176.600 -0.064 0.000 1.016 27 E CA -0.623 55.746 56.400 -0.052 0.000 0.817 27 E CB 0.983 30.667 29.700 -0.027 0.000 1.080 27 E HN 0.111 nan 8.360 nan 0.000 0.397 28 L N 1.474 122.643 121.223 -0.090 0.000 2.333 28 L HA 0.604 4.947 4.340 0.005 0.000 0.263 28 L C -0.603 176.207 176.870 -0.099 0.000 1.014 28 L CA -0.855 53.925 54.840 -0.100 0.000 0.820 28 L CB 1.890 43.838 42.059 -0.185 0.000 1.352 28 L HN 0.570 nan 8.230 nan 0.000 0.421 29 A N 2.376 125.131 122.820 -0.109 0.000 2.331 29 A HA 0.840 5.163 4.320 0.005 0.000 0.320 29 A C -1.228 176.117 177.584 -0.398 0.000 1.138 29 A CA -0.423 51.432 52.037 -0.303 0.000 0.790 29 A CB 0.731 19.503 19.000 -0.380 0.000 1.206 29 A HN 0.595 nan 8.150 nan 0.000 0.470 30 L N 2.330 123.301 121.223 -0.420 0.000 2.322 30 L HA 0.560 4.903 4.340 0.005 0.000 0.281 30 L C -1.304 175.353 176.870 -0.354 0.000 1.014 30 L CA -0.534 54.160 54.840 -0.244 0.000 0.815 30 L CB 1.379 43.380 42.059 -0.098 0.000 1.247 30 L HN 0.757 nan 8.230 nan 0.000 0.421 31 Y N 0.986 121.350 120.300 0.106 0.000 2.446 31 Y HA 0.429 4.981 4.550 0.004 0.000 0.345 31 Y C -0.026 175.956 175.900 0.136 0.000 0.984 31 Y CA -0.864 57.304 58.100 0.112 0.000 1.058 31 Y CB 1.866 40.401 38.460 0.124 0.000 1.220 31 Y HN 0.405 nan 8.280 nan 0.000 0.455 32 E N 2.528 122.875 120.200 0.245 0.000 2.133 32 E HA 0.521 4.874 4.350 0.005 0.000 0.274 32 E C -1.806 174.904 176.600 0.183 0.000 0.930 32 E CA -0.499 56.008 56.400 0.178 0.000 0.770 32 E CB 1.718 31.477 29.700 0.098 0.000 1.104 32 E HN 0.547 nan 8.360 nan 0.000 0.403 33 V N 5.140 125.183 119.914 0.215 0.000 2.419 33 V HA 0.131 4.254 4.120 0.005 0.000 0.287 33 V C -0.304 175.881 176.094 0.151 0.000 1.017 33 V CA -0.776 61.630 62.300 0.177 0.000 0.844 33 V CB 1.385 33.324 31.823 0.193 0.000 1.011 33 V HN 0.709 nan 8.190 nan 0.000 0.429 34 E N 3.662 123.915 120.200 0.089 0.000 2.199 34 E HA -0.266 4.087 4.350 0.005 0.000 0.208 34 E C 1.345 177.983 176.600 0.063 0.000 1.310 34 E CA 1.271 57.711 56.400 0.065 0.000 0.709 34 E CB -1.269 28.466 29.700 0.059 0.000 1.127 34 E HN 1.626 nan 8.360 nan 0.000 0.354 35 G N -0.545 108.288 108.800 0.054 0.000 2.184 35 G HA2 -0.318 3.645 3.960 0.005 0.000 0.264 35 G HA3 -0.318 3.645 3.960 0.005 0.000 0.264 35 G C 0.067 174.974 174.900 0.011 0.000 0.975 35 G CA 0.681 45.799 45.100 0.029 0.000 0.642 35 G HN 0.319 nan 8.290 nan 0.000 0.536 36 E N -0.453 119.763 120.200 0.027 0.000 2.235 36 E HA 0.704 5.057 4.350 0.005 0.000 0.265 36 E C -0.027 176.504 176.600 -0.116 0.000 0.940 36 E CA -0.783 55.566 56.400 -0.086 0.000 0.819 36 E CB 2.028 31.662 29.700 -0.110 0.000 1.206 36 E HN 0.315 nan 8.360 nan 0.000 0.409 37 I N 1.771 122.175 120.570 -0.276 0.000 2.474 37 I HA 0.356 4.529 4.170 0.005 0.000 0.294 37 I C -0.902 175.006 176.117 -0.349 0.000 1.005 37 I CA -0.757 60.455 61.300 -0.146 0.000 1.113 37 I CB 0.919 38.883 38.000 -0.061 0.000 1.289 37 I HN 0.375 nan 8.210 nan 0.000 0.436 38 Y N 3.462 123.861 120.300 0.164 0.000 2.602 38 Y HA 0.801 5.352 4.550 0.002 0.000 0.342 38 Y C 0.065 176.139 175.900 0.289 0.000 1.029 38 Y CA -0.911 57.308 58.100 0.198 0.000 1.080 38 Y CB 2.130 40.686 38.460 0.160 0.000 1.284 38 Y HN 0.554 nan 8.280 nan 0.000 0.485 39 A N 0.921 124.008 122.820 0.445 0.000 2.422 39 A HA 0.797 5.120 4.320 0.005 0.000 0.302 39 A C -0.613 177.230 177.584 0.433 0.000 1.041 39 A CA -0.434 51.828 52.037 0.374 0.000 0.708 39 A CB 1.219 20.371 19.000 0.252 0.000 1.257 39 A HN 0.739 nan 8.150 nan 0.000 0.414 40 T N -1.159 113.652 114.554 0.429 0.000 2.864 40 T HA 0.615 4.968 4.350 0.005 0.000 0.289 40 T C -0.734 174.150 174.700 0.308 0.000 1.082 40 T CA -0.734 61.581 62.100 0.358 0.000 1.009 40 T CB 1.196 70.212 68.868 0.246 0.000 1.234 40 T HN 0.438 nan 8.240 nan 0.000 0.526 41 D N 1.296 121.875 120.400 0.298 0.000 2.449 41 D HA 0.101 4.744 4.640 0.005 0.000 0.236 41 D C 0.747 177.090 176.300 0.072 0.000 1.149 41 D CA 0.129 54.236 54.000 0.179 0.000 0.878 41 D CB 0.611 41.487 40.800 0.126 0.000 1.198 41 D HN 0.645 nan 8.370 nan 0.000 0.446 42 N N 0.911 119.632 118.700 0.034 0.000 2.422 42 N HA -0.021 4.722 4.740 0.005 0.000 0.181 42 N C -0.210 175.316 175.510 0.026 0.000 1.080 42 N CA -0.084 52.976 53.050 0.017 0.000 0.893 42 N CB 0.064 38.543 38.487 -0.013 0.000 0.973 42 N HN 0.287 nan 8.380 nan 0.000 0.456 43 L N 0.818 122.055 121.223 0.023 0.000 2.307 43 L HA 0.329 4.672 4.340 0.005 0.000 0.282 43 L C -0.051 176.839 176.870 0.033 0.000 1.051 43 L CA -0.545 54.315 54.840 0.033 0.000 0.804 43 L CB 0.891 42.968 42.059 0.030 0.000 1.197 43 L HN 0.013 nan 8.230 nan 0.000 0.431 44 C N 3.011 122.363 119.300 0.087 0.000 2.703 44 C HA 0.184 4.647 4.460 0.005 0.000 0.411 44 C C 2.139 177.225 174.990 0.160 0.000 1.290 44 C CA 0.334 59.449 59.018 0.162 0.000 2.054 44 C CB 0.281 28.183 27.740 0.270 0.000 2.732 44 C HN 1.025 nan 8.230 nan 0.000 0.650 45 T N 0.050 114.750 114.554 0.243 0.000 3.055 45 T HA -0.117 4.236 4.350 0.005 0.000 0.265 45 T C 1.560 176.407 174.700 0.245 0.000 1.111 45 T CA 1.692 63.922 62.100 0.217 0.000 1.118 45 T CB -0.498 68.516 68.868 0.244 0.000 0.909 45 T HN 0.924 nan 8.240 nan 0.000 0.501 46 H N 1.019 120.210 119.070 0.203 0.000 2.595 46 H HA 0.423 4.982 4.556 0.005 0.000 0.265 46 H C 0.856 176.271 175.328 0.145 0.000 0.953 46 H CA 0.767 56.908 56.048 0.155 0.000 1.197 46 H CB 0.379 30.239 29.762 0.164 0.000 1.438 46 H HN 0.567 nan 8.280 nan 0.000 0.531 47 G N -0.417 108.430 108.800 0.078 0.000 2.430 47 G HA2 0.111 4.074 3.960 0.005 0.000 0.300 47 G HA3 0.111 4.074 3.960 0.005 0.000 0.300 47 G C -1.357 173.582 174.900 0.066 0.000 1.330 47 G CA -0.300 44.816 45.100 0.026 0.000 0.813 47 G HN 0.081 nan 8.290 nan 0.000 0.487 48 S N -0.204 115.524 115.700 0.046 0.000 3.483 48 S HA 0.648 5.121 4.470 0.005 0.000 0.274 48 S C 0.227 174.850 174.600 0.038 0.000 1.289 48 S CA 0.524 58.747 58.200 0.038 0.000 0.938 48 S CB -0.938 62.276 63.200 0.023 0.000 1.453 48 S HN 1.770 nan 8.310 nan 0.000 0.494 49 A N 3.956 126.808 122.820 0.053 0.000 2.515 49 A HA 0.704 5.027 4.320 0.005 0.000 0.298 49 A C -0.460 177.158 177.584 0.057 0.000 1.059 49 A CA -0.968 51.096 52.037 0.046 0.000 0.698 49 A CB 1.282 20.312 19.000 0.050 0.000 1.289 49 A HN 0.730 nan 8.150 nan 0.000 0.404 50 R N 2.955 123.483 120.500 0.047 0.000 2.215 50 R HA 0.332 4.675 4.340 0.005 0.000 0.336 50 R C 0.552 176.890 176.300 0.064 0.000 0.996 50 R CA -0.824 55.302 56.100 0.044 0.000 0.847 50 R CB 0.391 30.706 30.300 0.025 0.000 1.127 50 R HN 0.798 nan 8.270 nan 0.000 0.465 51 M N 1.817 121.468 119.600 0.084 0.000 2.144 51 M HA -0.176 4.307 4.480 0.005 0.000 0.260 51 M C 1.916 178.281 176.300 0.107 0.000 1.067 51 M CA 1.850 57.230 55.300 0.132 0.000 1.095 51 M CB -1.187 31.519 32.600 0.176 0.000 1.365 51 M HN 0.648 nan 8.290 nan 0.000 0.406 52 S N -0.724 114.997 115.700 0.034 0.000 2.507 52 S HA -0.095 4.378 4.470 0.005 0.000 0.235 52 S C 1.112 175.732 174.600 0.033 0.000 0.988 52 S CA 0.911 59.110 58.200 -0.002 0.000 0.944 52 S CB -0.316 62.852 63.200 -0.054 0.000 0.762 52 S HN 0.384 nan 8.310 nan 0.000 0.526 53 D N 1.486 121.916 120.400 0.050 0.000 2.349 53 D HA 0.278 4.921 4.640 0.005 0.000 0.214 53 D C 1.206 177.556 176.300 0.083 0.000 1.063 53 D CA 0.334 54.367 54.000 0.054 0.000 0.847 53 D CB 0.135 40.958 40.800 0.037 0.000 0.933 53 D HN 0.518 nan 8.370 nan 0.000 0.513 54 G N -0.386 108.484 108.800 0.116 0.000 2.504 54 G HA2 0.222 4.185 3.960 0.005 0.000 0.257 54 G HA3 0.222 4.185 3.960 0.005 0.000 0.257 54 G C -0.957 174.081 174.900 0.230 0.000 1.451 54 G CA -0.418 44.778 45.100 0.160 0.000 1.059 54 G HN 0.232 nan 8.290 nan 0.000 0.550 55 Y N -0.592 119.756 120.300 0.080 0.000 2.329 55 Y HA 0.551 5.104 4.550 0.005 0.000 0.328 55 Y C -1.046 174.904 175.900 0.083 0.000 0.992 55 Y CA -1.324 56.817 58.100 0.068 0.000 1.151 55 Y CB 1.667 40.153 38.460 0.044 0.000 1.150 55 Y HN 0.417 nan 8.280 nan 0.000 0.450 56 L N 6.690 127.796 121.223 -0.195 0.000 2.265 56 L HA 0.422 4.765 4.340 0.005 0.000 0.288 56 L C -0.807 175.719 176.870 -0.574 0.000 1.058 56 L CA 0.114 54.797 54.840 -0.261 0.000 0.809 56 L CB 1.100 43.173 42.059 0.024 0.000 1.179 56 L HN 0.778 nan 8.230 nan 0.000 0.429 57 E N 4.622 124.481 120.200 -0.568 0.000 2.267 57 E HA 0.516 4.870 4.350 0.005 0.000 0.248 57 E C 0.569 177.039 176.600 -0.216 0.000 0.899 57 E CA 0.165 56.291 56.400 -0.456 0.000 0.764 57 E CB 0.596 29.979 29.700 -0.528 0.000 1.227 57 E HN 0.943 nan 8.360 nan 0.000 0.421 58 G N 5.247 113.971 108.800 -0.127 0.000 2.602 58 G HA2 -0.430 3.533 3.960 0.005 0.000 0.310 58 G HA3 -0.430 3.533 3.960 0.005 0.000 0.310 58 G C 0.630 175.466 174.900 -0.106 0.000 1.183 58 G CA 0.657 45.707 45.100 -0.083 0.000 0.979 58 G HN 0.673 nan 8.290 nan 0.000 0.545 59 R N 1.303 121.726 120.500 -0.129 0.000 2.466 59 R HA 0.421 4.764 4.340 0.005 0.000 0.279 59 R C -0.058 176.113 176.300 -0.214 0.000 0.976 59 R CA 0.390 56.376 56.100 -0.190 0.000 1.081 59 R CB 0.212 30.389 30.300 -0.205 0.000 1.215 59 R HN 0.554 nan 8.270 nan 0.000 0.546 60 E N 1.438 121.528 120.200 -0.183 0.000 2.176 60 E HA 0.257 4.610 4.350 0.005 0.000 0.267 60 E C -1.343 175.157 176.600 -0.166 0.000 0.893 60 E CA -1.052 55.253 56.400 -0.158 0.000 0.761 60 E CB 2.230 31.854 29.700 -0.126 0.000 1.133 60 E HN 0.046 nan 8.360 nan 0.000 0.409 61 I N 2.048 122.550 120.570 -0.114 0.000 2.336 61 I HA 0.108 4.281 4.170 0.005 0.000 0.292 61 I C -0.337 175.815 176.117 0.058 0.000 0.991 61 I CA -0.358 60.930 61.300 -0.020 0.000 1.227 61 I CB 1.177 39.211 38.000 0.056 0.000 1.366 61 I HN 0.475 nan 8.210 nan 0.000 0.466 62 E N 7.054 127.291 120.200 0.061 0.000 2.146 62 E HA 0.212 4.565 4.350 0.005 0.000 0.282 62 E C -0.789 175.901 176.600 0.149 0.000 0.989 62 E CA -0.725 55.734 56.400 0.097 0.000 0.799 62 E CB 1.022 30.803 29.700 0.135 0.000 1.088 62 E HN 0.849 nan 8.360 nan 0.000 0.397 63 C N 6.935 126.324 119.300 0.150 0.000 2.634 63 C HA 0.101 4.564 4.460 0.005 0.000 0.417 63 C C -0.912 174.134 174.990 0.093 0.000 1.334 63 C CA -1.300 57.810 59.018 0.154 0.000 1.829 63 C CB 0.197 28.037 27.740 0.167 0.000 2.665 63 C HN 0.732 nan 8.230 nan 0.000 0.614 64 P HA 0.028 nan 4.420 nan 0.000 0.234 64 P C -0.054 177.223 177.300 -0.038 0.000 1.167 64 P CA 0.840 63.959 63.100 0.031 0.000 0.763 64 P CB 0.067 31.786 31.700 0.032 0.000 0.835 65 L N -1.079 120.081 121.223 -0.105 0.000 2.342 65 L HA 0.366 4.709 4.340 0.005 0.000 0.271 65 L C 0.808 177.534 176.870 -0.241 0.000 1.008 65 L CA -0.577 54.053 54.840 -0.349 0.000 0.818 65 L CB 0.548 42.257 42.059 -0.583 0.000 1.296 65 L HN 0.059 nan 8.230 nan 0.000 0.427 66 H N 0.996 120.099 119.070 0.055 0.000 3.612 66 H HA -0.289 4.271 4.556 0.005 0.000 0.212 66 H C 0.435 175.747 175.328 -0.027 0.000 1.041 66 H CA 0.807 56.865 56.048 0.016 0.000 1.205 66 H CB -1.180 28.589 29.762 0.011 0.000 1.159 66 H HN 0.699 nan 8.280 nan 0.000 0.323 67 Q N -2.185 117.661 119.800 0.076 0.000 2.416 67 Q HA -0.162 4.181 4.340 0.005 0.000 0.235 67 Q C 0.985 176.973 176.000 -0.020 0.000 0.773 67 Q CA 0.752 56.573 55.803 0.031 0.000 1.286 67 Q CB -1.600 27.151 28.738 0.021 0.000 1.556 67 Q HN 0.739 nan 8.270 nan 0.000 0.650 68 G N 0.667 109.445 108.800 -0.036 0.000 2.491 68 G HA2 0.378 4.341 3.960 0.005 0.000 0.242 68 G HA3 0.378 4.341 3.960 0.005 0.000 0.242 68 G C -0.129 174.660 174.900 -0.185 0.000 1.266 68 G CA -0.256 44.749 45.100 -0.159 0.000 0.844 68 G HN 0.089 nan 8.290 nan 0.000 0.571 69 R N 0.294 120.591 120.500 -0.338 0.000 2.744 69 R HA 0.485 4.829 4.340 0.005 0.000 0.279 69 R C -1.531 174.464 176.300 -0.507 0.000 0.977 69 R CA -0.602 55.338 56.100 -0.267 0.000 0.906 69 R CB 2.123 32.333 30.300 -0.149 0.000 1.197 69 R HN 0.449 nan 8.270 nan 0.000 0.463 70 F N -0.124 119.792 119.950 -0.058 0.000 2.577 70 F HA 0.243 4.772 4.527 0.004 0.000 0.318 70 F C 0.459 176.176 175.800 -0.138 0.000 1.065 70 F CA -0.823 57.130 58.000 -0.079 0.000 0.929 70 F CB 1.595 40.557 39.000 -0.063 0.000 1.237 70 F HN 0.321 nan 8.300 nan 0.000 0.468 71 D N 1.553 121.984 120.400 0.051 0.000 2.312 71 D HA 0.146 4.789 4.640 0.005 0.000 0.252 71 D C 1.025 177.233 176.300 -0.154 0.000 1.150 71 D CA 0.014 53.966 54.000 -0.080 0.000 0.870 71 D CB 1.905 42.658 40.800 -0.078 0.000 1.153 71 D HN 0.500 nan 8.370 nan 0.000 0.457 72 V N 1.852 121.572 119.914 -0.324 0.000 3.041 72 V HA -0.102 4.021 4.120 0.005 0.000 0.260 72 V C 1.990 177.846 176.094 -0.396 0.000 1.105 72 V CA 0.594 62.613 62.300 -0.468 0.000 1.125 72 V CB -0.825 30.483 31.823 -0.858 0.000 0.730 72 V HN 0.656 nan 8.190 nan 0.000 0.479 73 C N 1.803 120.811 119.300 -0.487 0.000 2.505 73 C HA 0.022 4.485 4.460 0.005 0.000 0.279 73 C C 2.928 177.846 174.990 -0.120 0.000 1.316 73 C CA 1.311 60.050 59.018 -0.466 0.000 1.720 73 C CB -0.950 26.466 27.740 -0.538 0.000 2.050 73 C HN 0.759 nan 8.230 nan 0.000 0.493 74 T N -2.948 111.543 114.554 -0.105 0.000 3.014 74 T HA 0.361 4.714 4.350 0.005 0.000 0.250 74 T C 1.616 176.299 174.700 -0.028 0.000 1.060 74 T CA 1.254 63.329 62.100 -0.042 0.000 1.040 74 T CB -0.015 68.833 68.868 -0.034 0.000 0.971 74 T HN 0.905 nan 8.240 nan 0.000 0.497 75 G N 1.922 110.701 108.800 -0.035 0.000 2.168 75 G HA2 -0.332 3.631 3.960 0.005 0.000 0.263 75 G HA3 -0.332 3.631 3.960 0.005 0.000 0.263 75 G C 0.016 174.985 174.900 0.116 0.000 0.977 75 G CA 0.538 45.634 45.100 -0.005 0.000 0.659 75 G HN 0.903 nan 8.290 nan 0.000 0.533 76 K N 0.889 121.344 120.400 0.091 0.000 2.448 76 K HA 0.550 4.874 4.320 0.005 0.000 0.278 76 K C 0.902 177.606 176.600 0.174 0.000 1.009 76 K CA 0.127 56.477 56.287 0.104 0.000 0.995 76 K CB 0.293 32.810 32.500 0.029 0.000 0.917 76 K HN 0.650 nan 8.250 nan 0.000 0.481 77 A N 5.162 128.064 122.820 0.135 0.000 2.454 77 A HA 0.208 4.531 4.320 0.005 0.000 0.260 77 A C 0.647 178.147 177.584 -0.140 0.000 1.106 77 A CA -0.317 51.663 52.037 -0.095 0.000 0.780 77 A CB 0.075 19.037 19.000 -0.063 0.000 1.044 77 A HN 0.914 nan 8.150 nan 0.000 0.498 78 L N 1.647 122.731 121.223 -0.232 0.000 2.515 78 L HA 0.175 4.518 4.340 0.005 0.000 0.223 78 L C 0.476 177.259 176.870 -0.145 0.000 1.079 78 L CA 0.314 55.064 54.840 -0.150 0.000 0.857 78 L CB 0.009 41.989 42.059 -0.133 0.000 1.050 78 L HN 0.956 nan 8.230 nan 0.000 0.476 79 C N -2.878 116.307 119.300 -0.192 0.000 3.312 79 C HA 0.786 5.249 4.460 0.005 0.000 0.332 79 C C 0.273 175.159 174.990 -0.174 0.000 1.340 79 C CA -1.494 57.436 59.018 -0.148 0.000 1.265 79 C CB 0.600 28.267 27.740 -0.121 0.000 1.563 79 C HN 0.172 nan 8.230 nan 0.000 0.471 80 A N 1.805 124.543 122.820 -0.137 0.000 2.507 80 A HA 0.552 4.875 4.320 0.005 0.000 0.235 80 A C -1.162 176.305 177.584 -0.194 0.000 1.070 80 A CA -0.110 51.834 52.037 -0.155 0.000 0.768 80 A CB -0.329 18.604 19.000 -0.112 0.000 1.011 80 A HN 0.873 nan 8.150 nan 0.000 0.502 81 P HA 0.081 nan 4.420 nan 0.000 0.255 81 P C 0.114 177.198 177.300 -0.361 0.000 1.248 81 P CA 0.361 63.219 63.100 -0.403 0.000 0.807 81 P CB -0.655 30.554 31.700 -0.820 0.000 1.150 82 V N -0.953 118.786 119.914 -0.292 0.000 2.488 82 V HA 0.423 4.546 4.120 0.005 0.000 0.277 82 V C 1.171 177.197 176.094 -0.114 0.000 1.046 82 V CA 0.400 62.591 62.300 -0.181 0.000 0.986 82 V CB 0.437 32.022 31.823 -0.395 0.000 0.989 82 V HN 0.112 nan 8.190 nan 0.000 0.475 83 T N 0.929 115.487 114.554 0.008 0.000 2.954 83 T HA 0.276 4.629 4.350 0.005 0.000 0.252 83 T C 0.556 175.301 174.700 0.076 0.000 0.983 83 T CA -0.005 62.110 62.100 0.025 0.000 0.941 83 T CB 0.017 68.901 68.868 0.027 0.000 1.141 83 T HN 0.693 nan 8.240 nan 0.000 0.500 84 Q N 1.864 121.747 119.800 0.138 0.000 2.271 84 Q HA 0.431 4.774 4.340 0.005 0.000 0.258 84 Q C -0.842 175.304 176.000 0.244 0.000 0.936 84 Q CA -0.551 55.340 55.803 0.147 0.000 0.909 84 Q CB 1.383 30.196 28.738 0.125 0.000 1.253 84 Q HN 0.471 nan 8.270 nan 0.000 0.440 85 N N 1.866 120.669 118.700 0.172 0.000 2.441 85 N HA 0.097 4.840 4.740 0.005 0.000 0.251 85 N C -0.560 174.981 175.510 0.051 0.000 1.242 85 N CA -0.061 53.098 53.050 0.182 0.000 0.898 85 N CB 0.856 39.396 38.487 0.087 0.000 1.100 85 N HN 0.466 nan 8.380 nan 0.000 0.443 86 I N 1.139 121.627 120.570 -0.137 0.000 2.532 86 I HA 0.066 4.239 4.170 0.005 0.000 0.292 86 I C 0.311 176.318 176.117 -0.183 0.000 1.014 86 I CA -0.587 60.509 61.300 -0.340 0.000 1.340 86 I CB 0.712 38.191 38.000 -0.869 0.000 1.422 86 I HN 0.441 nan 8.210 nan 0.000 0.528 87 K N 5.232 125.542 120.400 -0.150 0.000 2.379 87 K HA 0.164 4.487 4.320 0.005 0.000 0.284 87 K C -0.324 176.154 176.600 -0.203 0.000 1.044 87 K CA -0.274 55.898 56.287 -0.192 0.000 0.974 87 K CB 0.534 32.900 32.500 -0.223 0.000 0.962 87 K HN 0.712 nan 8.250 nan 0.000 0.474 88 T N 1.013 115.427 114.554 -0.234 0.000 2.943 88 T HA 0.397 4.750 4.350 0.005 0.000 0.284 88 T C -0.793 173.707 174.700 -0.334 0.000 1.015 88 T CA -0.603 61.426 62.100 -0.120 0.000 1.042 88 T CB 0.602 69.462 68.868 -0.014 0.000 1.055 88 T HN 0.417 nan 8.240 nan 0.000 0.500 89 Y N 0.374 120.717 120.300 0.071 0.000 2.442 89 Y HA 0.505 5.057 4.550 0.004 0.000 0.344 89 Y C -2.464 173.492 175.900 0.094 0.000 0.976 89 Y CA -2.700 55.434 58.100 0.056 0.000 1.040 89 Y CB 1.747 40.235 38.460 0.047 0.000 1.228 89 Y HN 0.528 nan 8.280 nan 0.000 0.451 90 P HA 0.108 nan 4.420 nan 0.000 0.265 90 P C -0.937 176.602 177.300 0.399 0.000 1.193 90 P CA 0.039 63.283 63.100 0.241 0.000 0.765 90 P CB 0.716 32.492 31.700 0.127 0.000 0.823 91 V N 3.879 124.001 119.914 0.347 0.000 2.680 91 V HA 0.561 4.685 4.120 0.005 0.000 0.309 91 V C 0.230 176.365 176.094 0.069 0.000 1.052 91 V CA -0.461 61.992 62.300 0.256 0.000 0.908 91 V CB 1.827 33.701 31.823 0.085 0.000 1.001 91 V HN 0.627 nan 8.190 nan 0.000 0.431 92 K N 3.481 123.760 120.400 -0.202 0.000 2.495 92 K HA 0.807 5.130 4.320 0.005 0.000 0.268 92 K C -1.698 174.716 176.600 -0.310 0.000 1.008 92 K CA -0.952 55.109 56.287 -0.376 0.000 0.882 92 K CB 2.523 34.580 32.500 -0.738 0.000 1.443 92 K HN 0.427 nan 8.250 nan 0.000 0.447 93 I N 0.940 121.358 120.570 -0.253 0.000 2.378 93 I HA 0.265 4.438 4.170 0.005 0.000 0.291 93 I C -0.865 175.131 176.117 -0.202 0.000 0.992 93 I CA -0.372 60.816 61.300 -0.187 0.000 1.154 93 I CB 1.865 39.789 38.000 -0.126 0.000 1.315 93 I HN 0.688 nan 8.210 nan 0.000 0.448 94 E N 7.040 127.130 120.200 -0.182 0.000 2.279 94 E HA 0.416 4.769 4.350 0.005 0.000 0.252 94 E C -0.414 176.122 176.600 -0.107 0.000 0.894 94 E CA -0.135 56.167 56.400 -0.164 0.000 0.785 94 E CB 0.718 30.296 29.700 -0.204 0.000 1.237 94 E HN 0.859 nan 8.360 nan 0.000 0.418 95 N N 2.839 121.487 118.700 -0.087 0.000 2.134 95 N HA -0.283 4.460 4.740 0.005 0.000 0.204 95 N C 0.561 176.034 175.510 -0.061 0.000 0.732 95 N CA 0.634 53.646 53.050 -0.063 0.000 1.443 95 N CB -0.869 37.587 38.487 -0.052 0.000 1.597 95 N HN 0.458 nan 8.380 nan 0.000 0.388 96 L N -2.295 118.896 121.223 -0.053 0.000 2.608 96 L HA -0.092 4.251 4.340 0.005 0.000 0.469 96 L C -1.201 175.641 176.870 -0.047 0.000 2.003 96 L CA 0.699 55.512 54.840 -0.045 0.000 2.988 96 L CB -0.750 41.283 42.059 -0.044 0.000 1.661 96 L HN 0.509 nan 8.230 nan 0.000 0.815 97 R N 0.995 121.461 120.500 -0.058 0.000 2.732 97 R HA 0.681 5.024 4.340 0.005 0.000 0.278 97 R C -0.551 175.707 176.300 -0.071 0.000 0.976 97 R CA -0.559 55.508 56.100 -0.054 0.000 0.963 97 R CB 1.652 31.922 30.300 -0.049 0.000 1.150 97 R HN 0.132 nan 8.270 nan 0.000 0.478 98 V N 4.219 124.100 119.914 -0.054 0.000 2.432 98 V HA 0.320 4.443 4.120 0.005 0.000 0.275 98 V C 0.325 176.397 176.094 -0.036 0.000 1.043 98 V CA -0.342 61.925 62.300 -0.055 0.000 0.925 98 V CB 1.160 32.962 31.823 -0.035 0.000 0.985 98 V HN 0.513 nan 8.190 nan 0.000 0.466 99 M N 6.179 125.747 119.600 -0.054 0.000 2.508 99 M HA 0.641 5.125 4.480 0.005 0.000 0.327 99 M C -0.664 175.772 176.300 0.227 0.000 1.160 99 M CA -0.408 54.917 55.300 0.042 0.000 0.980 99 M CB 1.943 34.494 32.600 -0.082 0.000 1.693 99 M HN 0.366 nan 8.290 nan 0.000 0.452 100 I N 0.694 121.466 120.570 0.337 0.000 2.608 100 I HA 0.290 4.464 4.170 0.005 0.000 0.295 100 I C -0.654 175.646 176.117 0.306 0.000 1.049 100 I CA -0.827 60.676 61.300 0.339 0.000 1.063 100 I CB 2.391 40.446 38.000 0.091 0.000 1.248 100 I HN 0.541 nan 8.210 nan 0.000 0.424 101 D N 5.762 126.216 120.400 0.091 0.000 2.396 101 D HA 0.284 4.927 4.640 0.005 0.000 0.225 101 D C 0.405 176.689 176.300 -0.027 0.000 1.121 101 D CA -0.096 53.743 54.000 -0.269 0.000 0.853 101 D CB 1.010 41.368 40.800 -0.737 0.000 1.043 101 D HN 0.455 nan 8.370 nan 0.000 0.500 102 L N 1.878 123.083 121.223 -0.031 0.000 2.591 102 L HA 0.125 4.468 4.340 0.005 0.000 0.228 102 L C 0.673 177.582 176.870 0.065 0.000 1.133 102 L CA 0.137 55.000 54.840 0.039 0.000 0.880 102 L CB -0.077 41.955 42.059 -0.045 0.000 1.033 102 L HN 0.230 nan 8.230 nan 0.000 0.450 103 S N 0.000 115.686 115.700 -0.024 0.000 2.498 103 S HA 0.000 4.473 4.470 0.005 0.000 0.327 103 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 103 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517