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 2ii7_1_E DATA FIRST_RESID 1 DATA SEQUENCE SLSIGRTCWA IAEGYIPPYG NGPXXXXXXX ETVCILNAGD EDAHVEITIY DATA SEQUENCE YSDKEPVGPY RLTVPARRTK HVRFNDLNDP APIPHDTDFA SVIQSNVPIV DATA SEQUENCE VQHTRLDSRQ AEN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 L N 3.311 124.539 121.223 0.009 0.000 2.255 2 L HA 0.806 5.146 4.340 -0.001 0.000 0.289 2 L C -0.016 176.863 176.870 0.016 0.000 1.046 2 L CA 0.283 55.130 54.840 0.012 0.000 0.816 2 L CB 1.329 43.395 42.059 0.012 0.000 1.197 2 L HN 0.749 nan 8.230 nan 0.000 0.427 3 S N 6.287 121.998 115.700 0.019 0.000 2.601 3 S HA 0.701 5.170 4.470 -0.001 0.000 0.312 3 S C -0.423 174.199 174.600 0.036 0.000 1.107 3 S CA -0.696 57.519 58.200 0.026 0.000 1.129 3 S CB 0.006 63.219 63.200 0.021 0.000 0.982 3 S HN 0.534 nan 8.310 nan 0.000 0.469 4 I N 2.574 123.173 120.570 0.049 0.000 2.648 4 I HA 0.860 5.029 4.170 -0.001 0.000 0.304 4 I C 0.941 177.125 176.117 0.112 0.000 1.009 4 I CA -0.542 60.799 61.300 0.068 0.000 1.114 4 I CB 1.425 39.462 38.000 0.063 0.000 1.293 4 I HN 1.002 nan 8.210 nan 0.000 0.449 5 G N 3.868 112.758 108.800 0.150 0.000 2.582 5 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.222 5 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.222 5 G C -0.931 174.079 174.900 0.183 0.000 1.311 5 G CA -0.528 44.740 45.100 0.279 0.000 0.915 5 G HN 1.002 nan 8.290 nan 0.000 0.528 6 R N -2.344 118.310 120.500 0.255 0.000 2.817 6 R HA 0.750 5.090 4.340 -0.001 0.000 0.268 6 R C 0.866 177.260 176.300 0.156 0.000 1.027 6 R CA 0.004 56.123 56.100 0.032 0.000 0.928 6 R CB 0.956 31.086 30.300 -0.283 0.000 1.228 6 R HN 1.174 nan 8.270 nan 0.000 0.469 7 T N -3.286 111.299 114.554 0.053 0.000 3.129 7 T HA 0.124 4.474 4.350 -0.001 0.000 0.251 7 T C 0.472 175.240 174.700 0.114 0.000 1.117 7 T CA -0.139 62.025 62.100 0.107 0.000 1.034 7 T CB -0.510 68.394 68.868 0.059 0.000 0.968 7 T HN 0.480 nan 8.240 nan 0.000 0.526 8 C N 1.005 120.297 119.300 -0.014 0.000 2.642 8 C HA 0.747 5.207 4.460 -0.001 0.000 0.344 8 C C -2.087 172.791 174.990 -0.187 0.000 1.110 8 C CA -1.271 57.750 59.018 0.005 0.000 1.298 8 C CB -0.086 27.635 27.740 -0.032 0.000 1.827 8 C HN 0.616 nan 8.230 nan 0.000 0.467 9 W N 3.700 125.013 121.300 0.023 0.000 2.950 9 W HA 0.727 5.387 4.660 0.001 0.000 0.340 9 W C -0.302 176.226 176.519 0.015 0.000 1.139 9 W CA -0.301 57.054 57.345 0.016 0.000 1.188 9 W CB 1.947 31.421 29.460 0.023 0.000 1.426 9 W HN 0.957 nan 8.180 nan 0.000 0.531 10 A N 2.862 125.814 122.820 0.220 0.000 2.398 10 A HA 0.857 5.176 4.320 -0.001 0.000 0.301 10 A C -1.472 176.157 177.584 0.075 0.000 1.041 10 A CA -0.703 51.395 52.037 0.102 0.000 0.711 10 A CB 0.802 19.801 19.000 -0.001 0.000 1.240 10 A HN 0.603 nan 8.150 nan 0.000 0.420 11 I N 2.807 123.395 120.570 0.031 0.000 2.382 11 I HA 0.349 4.518 4.170 -0.001 0.000 0.285 11 I C 1.224 177.249 176.117 -0.154 0.000 1.007 11 I CA -0.532 60.732 61.300 -0.061 0.000 1.142 11 I CB 1.942 39.895 38.000 -0.079 0.000 1.289 11 I HN 0.804 nan 8.210 nan 0.000 0.453 12 A N 4.589 127.314 122.820 -0.158 0.000 1.968 12 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 12 A C 1.111 178.546 177.584 -0.248 0.000 1.169 12 A CA 1.123 53.056 52.037 -0.173 0.000 0.638 12 A CB -0.107 18.819 19.000 -0.124 0.000 0.812 12 A HN 0.703 nan 8.150 nan 0.000 0.446 13 E N -0.771 119.238 120.200 -0.320 0.000 2.314 13 E HA 0.526 4.876 4.350 -0.001 0.000 0.262 13 E C -0.159 176.035 176.600 -0.676 0.000 1.093 13 E CA 0.322 56.486 56.400 -0.392 0.000 0.908 13 E CB 1.132 30.658 29.700 -0.290 0.000 1.091 13 E HN 0.510 nan 8.360 nan 0.000 0.425 14 G N 1.733 110.071 108.800 -0.770 0.000 2.174 14 G HA2 0.392 4.351 3.960 -0.001 0.000 0.312 14 G HA3 0.392 4.351 3.960 -0.001 0.000 0.312 14 G C -2.258 172.050 174.900 -0.988 0.000 1.663 14 G CA -0.588 43.582 45.100 -1.550 0.000 0.920 14 G HN 0.441 nan 8.290 nan 0.000 0.664 15 Y N 2.574 122.597 120.300 -0.462 0.000 2.314 15 Y HA 0.540 5.091 4.550 0.000 0.000 0.317 15 Y C -1.394 174.608 175.900 0.170 0.000 1.234 15 Y CA -1.120 57.000 58.100 0.033 0.000 1.111 15 Y CB 1.209 39.648 38.460 -0.035 0.000 1.283 15 Y HN 0.590 nan 8.280 nan 0.000 0.418 16 I N 8.911 129.246 120.570 -0.391 0.000 2.371 16 I HA 0.354 4.524 4.170 -0.001 0.000 0.282 16 I C -2.407 173.308 176.117 -0.670 0.000 1.031 16 I CA -2.083 58.985 61.300 -0.386 0.000 1.180 16 I CB 1.212 38.976 38.000 -0.394 0.000 1.336 16 I HN 0.408 nan 8.210 nan 0.000 0.467 17 P HA 0.005 nan 4.420 nan 0.000 0.264 17 P C -2.251 175.059 177.300 0.017 0.000 1.183 17 P CA -0.546 62.485 63.100 -0.114 0.000 0.763 17 P CB -0.167 31.645 31.700 0.187 0.000 0.807 18 P HA -0.011 nan 4.420 nan 0.000 0.269 18 P C -0.658 176.750 177.300 0.180 0.000 1.215 18 P CA 0.525 63.649 63.100 0.040 0.000 0.780 18 P CB 0.274 32.008 31.700 0.057 0.000 0.898 19 Y N -1.663 118.705 120.300 0.113 0.000 2.896 19 Y HA 0.290 4.840 4.550 -0.001 0.000 0.324 19 Y C 0.624 176.566 175.900 0.069 0.000 0.908 19 Y CA -0.430 57.720 58.100 0.083 0.000 1.020 19 Y CB -0.803 37.703 38.460 0.077 0.000 1.430 19 Y HN 0.362 nan 8.280 nan 0.000 0.560 20 G N 2.046 110.764 108.800 -0.136 0.000 2.343 20 G HA2 0.323 4.282 3.960 -0.001 0.000 0.254 20 G HA3 0.323 4.282 3.960 -0.001 0.000 0.254 20 G C 0.125 175.027 174.900 0.003 0.000 1.277 20 G CA 0.615 45.685 45.100 -0.050 0.000 0.909 20 G HN 0.554 nan 8.290 nan 0.000 0.502 21 N N -0.501 118.224 118.700 0.042 0.000 2.857 21 N HA -0.175 4.564 4.740 -0.001 0.000 0.242 21 N C 0.804 176.336 175.510 0.037 0.000 0.983 21 N CA 1.780 54.848 53.050 0.029 0.000 0.934 21 N CB -1.078 37.409 38.487 0.001 0.000 1.115 21 N HN 0.931 nan 8.380 nan 0.000 0.593 22 G N 0.403 109.236 108.800 0.055 0.000 2.547 22 G HA2 0.598 4.558 3.960 -0.001 0.000 0.327 22 G HA3 0.598 4.558 3.960 -0.001 0.000 0.327 22 G C -1.479 173.461 174.900 0.067 0.000 1.118 22 G CA -0.733 44.400 45.100 0.054 0.000 1.022 22 G HN 0.017 nan 8.290 nan 0.000 0.464 32 T N 1.114 115.732 114.554 0.108 0.000 2.895 32 T HA 0.579 4.928 4.350 -0.001 0.000 0.283 32 T C -0.450 174.186 174.700 -0.107 0.000 1.014 32 T CA -0.690 61.387 62.100 -0.038 0.000 1.037 32 T CB 1.679 70.507 68.868 -0.066 0.000 1.006 32 T HN 0.126 nan 8.240 nan 0.000 0.468 33 V N 2.080 121.826 119.914 -0.279 0.000 2.328 33 V HA 0.241 4.360 4.120 -0.001 0.000 0.278 33 V C 0.006 175.911 176.094 -0.314 0.000 1.021 33 V CA -0.817 61.329 62.300 -0.256 0.000 0.838 33 V CB 0.598 32.199 31.823 -0.369 0.000 0.999 33 V HN 1.059 nan 8.190 nan 0.000 0.447 34 C N 7.129 126.211 119.300 -0.363 0.000 2.325 34 C HA 0.601 5.061 4.460 -0.001 0.000 0.347 34 C C 0.294 175.084 174.990 -0.334 0.000 1.263 34 C CA -0.637 58.078 59.018 -0.506 0.000 1.806 34 C CB -0.762 26.607 27.740 -0.618 0.000 2.405 34 C HN 0.675 nan 8.230 nan 0.000 0.537 35 I N 4.223 124.649 120.570 -0.240 0.000 2.530 35 I HA 0.553 4.723 4.170 -0.001 0.000 0.297 35 I C -0.539 175.509 176.117 -0.114 0.000 1.011 35 I CA -0.632 60.551 61.300 -0.196 0.000 1.107 35 I CB 1.644 39.554 38.000 -0.150 0.000 1.285 35 I HN 0.386 nan 8.210 nan 0.000 0.436 36 L N 5.914 127.065 121.223 -0.120 0.000 2.385 36 L HA 0.491 4.831 4.340 -0.001 0.000 0.273 36 L C -1.002 175.844 176.870 -0.039 0.000 0.990 36 L CA -0.071 54.734 54.840 -0.058 0.000 0.821 36 L CB 1.764 43.793 42.059 -0.051 0.000 1.279 36 L HN 0.663 nan 8.230 nan 0.000 0.412 37 N N 3.734 122.425 118.700 -0.015 0.000 2.626 37 N HA 0.504 5.244 4.740 -0.001 0.000 0.249 37 N C 0.079 175.591 175.510 0.003 0.000 1.021 37 N CA 0.170 53.219 53.050 -0.002 0.000 0.886 37 N CB 1.536 40.022 38.487 -0.002 0.000 1.149 37 N HN 0.862 nan 8.380 nan 0.000 0.517 38 A N 2.401 125.227 122.820 0.009 0.000 2.251 38 A HA 0.273 4.592 4.320 -0.001 0.000 0.209 38 A C 1.071 178.661 177.584 0.010 0.000 1.187 38 A CA -0.052 51.991 52.037 0.010 0.000 0.823 38 A CB -0.052 18.956 19.000 0.014 0.000 0.846 38 A HN 0.612 nan 8.150 nan 0.000 0.486 39 G N -1.197 107.609 108.800 0.009 0.000 2.588 39 G HA2 0.355 4.314 3.960 -0.001 0.000 0.281 39 G HA3 0.355 4.314 3.960 -0.001 0.000 0.281 39 G C -0.095 174.805 174.900 -0.001 0.000 1.236 39 G CA -0.133 44.970 45.100 0.005 0.000 0.969 39 G HN 0.139 nan 8.290 nan 0.000 0.504 40 D N -1.181 119.218 120.400 -0.003 0.000 2.360 40 D HA 0.062 4.702 4.640 -0.001 0.000 0.210 40 D C 0.552 176.846 176.300 -0.011 0.000 1.047 40 D CA 0.431 54.429 54.000 -0.004 0.000 0.854 40 D CB 0.796 41.595 40.800 -0.002 0.000 0.936 40 D HN 0.522 nan 8.370 nan 0.000 0.514 41 E N 1.300 121.487 120.200 -0.022 0.000 2.183 41 E HA 0.129 4.478 4.350 -0.001 0.000 0.271 41 E C -0.852 175.709 176.600 -0.065 0.000 0.919 41 E CA -0.772 55.602 56.400 -0.043 0.000 0.781 41 E CB 1.323 30.991 29.700 -0.054 0.000 1.140 41 E HN -0.239 nan 8.360 nan 0.000 0.402 42 D N 1.960 122.313 120.400 -0.079 0.000 2.488 42 D HA 0.114 4.754 4.640 -0.001 0.000 0.238 42 D C -0.721 175.461 176.300 -0.197 0.000 1.138 42 D CA 0.443 54.392 54.000 -0.085 0.000 0.873 42 D CB 1.040 41.827 40.800 -0.022 0.000 1.183 42 D HN 0.438 nan 8.370 nan 0.000 0.458 43 A N 3.187 125.952 122.820 -0.092 0.000 2.249 43 A HA 0.264 4.583 4.320 -0.001 0.000 0.314 43 A C -0.553 177.050 177.584 0.031 0.000 1.290 43 A CA -0.544 51.446 52.037 -0.079 0.000 0.893 43 A CB 0.045 19.041 19.000 -0.006 0.000 1.165 43 A HN 0.626 nan 8.150 nan 0.000 0.530 44 H N 2.098 121.189 119.070 0.036 0.000 2.872 44 H HA 0.335 4.891 4.556 -0.001 0.000 0.273 44 H C -0.386 174.971 175.328 0.048 0.000 1.205 44 H CA -0.679 55.391 56.048 0.037 0.000 1.342 44 H CB 0.650 30.433 29.762 0.035 0.000 1.469 44 H HN 0.399 nan 8.280 nan 0.000 0.487 45 V N 3.896 123.906 119.914 0.160 0.000 2.546 45 V HA 0.067 4.187 4.120 -0.001 0.000 0.284 45 V C 0.406 176.573 176.094 0.123 0.000 1.050 45 V CA -0.238 62.134 62.300 0.120 0.000 0.981 45 V CB 1.250 33.123 31.823 0.083 0.000 0.990 45 V HN 0.804 nan 8.190 nan 0.000 0.474 46 E N 4.734 125.012 120.200 0.130 0.000 2.216 46 E HA 0.529 4.878 4.350 -0.001 0.000 0.260 46 E C -1.152 175.547 176.600 0.165 0.000 0.880 46 E CA -0.451 56.033 56.400 0.140 0.000 0.765 46 E CB 2.365 32.140 29.700 0.124 0.000 1.174 46 E HN 0.542 nan 8.360 nan 0.000 0.417 47 I N 2.075 122.766 120.570 0.202 0.000 2.412 47 I HA 0.303 4.473 4.170 -0.001 0.000 0.296 47 I C -0.039 176.243 176.117 0.275 0.000 0.987 47 I CA -0.428 60.997 61.300 0.208 0.000 1.180 47 I CB 1.936 40.019 38.000 0.140 0.000 1.340 47 I HN 0.328 nan 8.210 nan 0.000 0.455 48 T N 6.231 120.927 114.554 0.237 0.000 2.841 48 T HA 0.547 4.896 4.350 -0.001 0.000 0.283 48 T C -0.306 174.484 174.700 0.150 0.000 1.000 48 T CA -0.434 61.787 62.100 0.202 0.000 0.977 48 T CB 1.578 70.554 68.868 0.179 0.000 0.979 48 T HN 0.164 nan 8.240 nan 0.000 0.446 49 I N 3.170 123.751 120.570 0.019 0.000 2.377 49 I HA 0.408 4.578 4.170 -0.001 0.000 0.293 49 I C -0.770 175.155 176.117 -0.319 0.000 0.987 49 I CA -0.921 60.316 61.300 -0.105 0.000 1.185 49 I CB 1.129 38.975 38.000 -0.257 0.000 1.341 49 I HN 0.623 nan 8.210 nan 0.000 0.455 50 Y N 5.431 125.575 120.300 -0.260 0.000 2.420 50 Y HA 0.534 5.084 4.550 -0.001 0.000 0.334 50 Y C -0.284 175.362 175.900 -0.424 0.000 1.094 50 Y CA -0.336 57.638 58.100 -0.211 0.000 1.126 50 Y CB 1.560 39.978 38.460 -0.071 0.000 1.217 50 Y HN 0.347 nan 8.280 nan 0.000 0.462 51 Y N -1.050 119.370 120.300 0.198 0.000 2.659 51 Y HA 0.278 4.827 4.550 -0.001 0.000 0.333 51 Y C 1.118 177.096 175.900 0.129 0.000 1.064 51 Y CA -0.781 57.410 58.100 0.153 0.000 1.141 51 Y CB 1.682 40.199 38.460 0.094 0.000 1.316 51 Y HN 0.534 nan 8.280 nan 0.000 0.509 52 S N -1.710 114.161 115.700 0.285 0.000 2.524 52 S HA -0.013 4.457 4.470 -0.001 0.000 0.216 52 S C 0.237 174.920 174.600 0.137 0.000 0.987 52 S CA 1.010 59.311 58.200 0.169 0.000 0.909 52 S CB -0.246 63.031 63.200 0.129 0.000 0.781 52 S HN 0.788 nan 8.310 nan 0.000 0.521 53 D N 0.433 120.921 120.400 0.147 0.000 2.449 53 D HA 0.154 4.794 4.640 -0.001 0.000 0.255 53 D C 0.261 176.604 176.300 0.072 0.000 1.121 53 D CA -0.189 53.863 54.000 0.087 0.000 0.830 53 D CB -0.033 40.800 40.800 0.054 0.000 1.280 53 D HN 0.524 nan 8.370 nan 0.000 0.522 54 K N 0.178 120.638 120.400 0.100 0.000 2.350 54 K HA 0.469 4.789 4.320 -0.001 0.000 0.241 54 K C -0.164 176.515 176.600 0.131 0.000 0.994 54 K CA -0.889 55.435 56.287 0.061 0.000 0.839 54 K CB 1.899 34.369 32.500 -0.050 0.000 1.244 54 K HN -0.283 nan 8.250 nan 0.000 0.443 55 E N 1.420 121.668 120.200 0.079 0.000 2.442 55 E HA 0.068 4.418 4.350 -0.001 0.000 0.260 55 E C -2.129 174.519 176.600 0.080 0.000 1.148 55 E CA -1.309 55.132 56.400 0.068 0.000 0.976 55 E CB -0.085 29.633 29.700 0.030 0.000 0.967 55 E HN 0.405 nan 8.360 nan 0.000 0.454 56 P HA 0.035 nan 4.420 nan 0.000 0.271 56 P C -0.666 176.602 177.300 -0.053 0.000 1.216 56 P CA -0.089 62.871 63.100 -0.234 0.000 0.771 56 P CB 0.502 31.818 31.700 -0.639 0.000 0.864 57 V N 4.076 124.024 119.914 0.057 0.000 2.385 57 V HA 0.327 4.447 4.120 -0.001 0.000 0.269 57 V C 1.361 177.517 176.094 0.104 0.000 1.043 57 V CA -0.095 62.284 62.300 0.131 0.000 0.906 57 V CB 0.228 32.230 31.823 0.299 0.000 0.995 57 V HN 0.892 nan 8.190 nan 0.000 0.467 58 G N 7.527 116.326 108.800 -0.003 0.000 4.099 58 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.309 58 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.309 58 G C -2.456 172.428 174.900 -0.027 0.000 1.297 58 G CA -0.600 44.472 45.100 -0.045 0.000 0.878 58 G HN 0.635 nan 8.290 nan 0.000 0.607 59 P HA 0.105 nan 4.420 nan 0.000 0.261 59 P C -0.813 176.487 177.300 0.001 0.000 1.203 59 P CA 0.289 63.423 63.100 0.056 0.000 0.767 59 P CB 0.059 31.779 31.700 0.033 0.000 0.785 60 Y N 3.312 123.636 120.300 0.041 0.000 2.477 60 Y HA 0.255 4.804 4.550 -0.002 0.000 0.349 60 Y C 1.433 177.355 175.900 0.036 0.000 0.977 60 Y CA -0.051 58.072 58.100 0.039 0.000 1.214 60 Y CB 0.524 39.016 38.460 0.054 0.000 1.124 60 Y HN 0.143 nan 8.280 nan 0.000 0.521 61 R N 4.082 124.649 120.500 0.112 0.000 2.490 61 R HA 0.729 5.069 4.340 -0.001 0.000 0.278 61 R C -0.911 175.437 176.300 0.080 0.000 1.069 61 R CA -0.754 55.394 56.100 0.080 0.000 1.080 61 R CB 1.242 31.556 30.300 0.024 0.000 1.030 61 R HN 0.743 nan 8.270 nan 0.000 0.491 62 L N -0.542 120.724 121.223 0.072 0.000 2.789 62 L HA 0.364 4.703 4.340 -0.001 0.000 0.258 62 L C -1.693 175.222 176.870 0.076 0.000 0.966 62 L CA -0.517 54.361 54.840 0.062 0.000 0.916 62 L CB 2.766 44.862 42.059 0.062 0.000 1.475 62 L HN 0.555 nan 8.230 nan 0.000 0.418 63 T N 2.579 117.177 114.554 0.073 0.000 2.829 63 T HA 0.611 4.961 4.350 -0.001 0.000 0.280 63 T C -0.828 173.917 174.700 0.076 0.000 0.999 63 T CA -0.387 61.781 62.100 0.113 0.000 0.983 63 T CB 1.965 70.914 68.868 0.135 0.000 0.968 63 T HN 0.373 nan 8.240 nan 0.000 0.446 64 V N 5.729 125.685 119.914 0.070 0.000 2.326 64 V HA 0.326 4.446 4.120 -0.001 0.000 0.281 64 V C -2.311 173.802 176.094 0.031 0.000 1.015 64 V CA -2.230 60.092 62.300 0.036 0.000 0.823 64 V CB 0.951 32.783 31.823 0.015 0.000 1.009 64 V HN 0.686 nan 8.190 nan 0.000 0.436 65 P HA 0.081 nan 4.420 nan 0.000 0.267 65 P C 0.078 177.383 177.300 0.009 0.000 1.201 65 P CA 0.162 63.276 63.100 0.023 0.000 0.775 65 P CB 0.509 32.222 31.700 0.022 0.000 0.854 66 A N 3.490 126.312 122.820 0.003 0.000 2.561 66 A HA -0.013 4.307 4.320 -0.001 0.000 0.234 66 A C 0.637 178.222 177.584 0.002 0.000 1.055 66 A CA 0.117 52.153 52.037 -0.002 0.000 0.756 66 A CB -0.850 18.148 19.000 -0.004 0.000 0.986 66 A HN 0.671 nan 8.150 nan 0.000 0.505 67 R N -0.163 120.337 120.500 0.001 0.000 3.333 67 R HA -0.161 4.178 4.340 -0.001 0.000 0.256 67 R C -0.285 176.016 176.300 0.002 0.000 1.010 67 R CA 1.102 57.203 56.100 0.002 0.000 0.680 67 R CB -1.286 29.015 30.300 0.002 0.000 1.102 67 R HN 0.735 nan 8.270 nan 0.000 0.440 68 R N -1.083 119.418 120.500 0.003 0.000 2.799 68 R HA 0.495 4.835 4.340 -0.001 0.000 0.270 68 R C -0.087 176.216 176.300 0.006 0.000 1.010 68 R CA -0.696 55.406 56.100 0.004 0.000 0.916 68 R CB 1.989 32.292 30.300 0.005 0.000 1.228 68 R HN 0.060 nan 8.270 nan 0.000 0.469 69 T N -0.083 114.479 114.554 0.012 0.000 2.927 69 T HA 0.623 4.973 4.350 -0.001 0.000 0.286 69 T C -1.337 173.391 174.700 0.047 0.000 1.040 69 T CA -0.598 61.519 62.100 0.029 0.000 1.010 69 T CB 1.239 70.138 68.868 0.051 0.000 1.177 69 T HN 0.522 nan 8.240 nan 0.000 0.546 70 K N 1.841 122.299 120.400 0.097 0.000 2.578 70 K HA 0.276 4.596 4.320 -0.001 0.000 0.263 70 K C -1.962 174.743 176.600 0.175 0.000 0.973 70 K CA -0.603 55.749 56.287 0.108 0.000 0.909 70 K CB 0.531 33.052 32.500 0.035 0.000 1.326 70 K HN 0.693 nan 8.250 nan 0.000 0.440 71 H N 1.121 120.149 119.070 -0.069 0.000 2.502 71 H HA 0.400 4.957 4.556 0.000 0.000 0.327 71 H C -0.697 174.572 175.328 -0.098 0.000 1.099 71 H CA -0.406 55.590 56.048 -0.086 0.000 1.323 71 H CB 1.606 31.326 29.762 -0.070 0.000 1.450 71 H HN 0.167 nan 8.280 nan 0.000 0.502 72 V N 4.791 124.656 119.914 -0.081 0.000 2.409 72 V HA 0.313 4.433 4.120 -0.001 0.000 0.290 72 V C 0.129 176.091 176.094 -0.219 0.000 1.017 72 V CA -0.855 61.360 62.300 -0.142 0.000 0.841 72 V CB 1.056 32.755 31.823 -0.207 0.000 1.003 72 V HN 0.686 nan 8.190 nan 0.000 0.426 73 R N 3.228 123.664 120.500 -0.107 0.000 2.298 73 R HA 0.321 4.661 4.340 -0.001 0.000 0.310 73 R C 0.497 176.768 176.300 -0.048 0.000 1.068 73 R CA -0.266 55.804 56.100 -0.051 0.000 0.957 73 R CB 0.591 30.906 30.300 0.024 0.000 1.003 73 R HN 0.606 nan 8.270 nan 0.000 0.454 74 F N 1.465 121.445 119.950 0.052 0.000 2.161 74 F HA -0.282 4.245 4.527 -0.000 0.000 0.300 74 F C 2.384 178.174 175.800 -0.018 0.000 1.089 74 F CA 1.426 59.437 58.000 0.018 0.000 1.282 74 F CB -0.281 38.798 39.000 0.132 0.000 1.010 74 F HN 0.623 nan 8.300 nan 0.000 0.485 75 N N 0.673 119.497 118.700 0.207 0.000 2.149 75 N HA -0.190 4.550 4.740 -0.001 0.000 0.188 75 N C 1.144 176.743 175.510 0.148 0.000 1.019 75 N CA 1.712 54.855 53.050 0.156 0.000 0.857 75 N CB -0.314 38.260 38.487 0.144 0.000 0.997 75 N HN 0.206 nan 8.380 nan 0.000 0.426 76 D N 0.131 120.595 120.400 0.106 0.000 2.312 76 D HA -0.014 4.626 4.640 -0.001 0.000 0.211 76 D C 0.159 176.515 176.300 0.093 0.000 0.964 76 D CA 0.079 54.131 54.000 0.086 0.000 0.877 76 D CB -0.092 40.740 40.800 0.053 0.000 0.924 76 D HN 0.164 nan 8.370 nan 0.000 0.515 77 L N 1.487 122.766 121.223 0.094 0.000 2.490 77 L HA 0.088 4.428 4.340 -0.001 0.000 0.274 77 L C 1.166 178.159 176.870 0.205 0.000 1.201 77 L CA 0.610 55.534 54.840 0.141 0.000 0.869 77 L CB 0.343 42.403 42.059 0.003 0.000 1.123 77 L HN 0.082 nan 8.230 nan 0.000 0.484 78 N N -0.750 118.099 118.700 0.247 0.000 1.983 78 N HA 0.074 4.814 4.740 -0.001 0.000 0.234 78 N C -0.649 174.925 175.510 0.107 0.000 1.339 78 N CA -0.361 52.790 53.050 0.168 0.000 0.826 78 N CB 0.212 38.755 38.487 0.093 0.000 1.156 78 N HN 0.423 nan 8.380 nan 0.000 0.468 79 D N 0.401 120.841 120.400 0.067 0.000 2.391 79 D HA 0.434 5.073 4.640 -0.001 0.000 0.245 79 D C -1.966 174.081 176.300 -0.421 0.000 1.069 79 D CA -2.256 51.682 54.000 -0.102 0.000 0.831 79 D CB 2.269 43.036 40.800 -0.054 0.000 1.204 79 D HN -0.178 nan 8.370 nan 0.000 0.503 80 P HA 0.074 nan 4.420 nan 0.000 0.219 80 P C -0.652 176.543 177.300 -0.175 0.000 1.146 80 P CA 0.936 63.837 63.100 -0.331 0.000 0.808 80 P CB 0.318 31.808 31.700 -0.350 0.000 0.779 81 A N -3.151 119.601 122.820 -0.114 0.000 2.586 81 A HA 0.579 4.899 4.320 -0.001 0.000 0.291 81 A C -3.116 174.577 177.584 0.181 0.000 1.062 81 A CA -1.342 50.718 52.037 0.037 0.000 0.666 81 A CB 0.335 19.345 19.000 0.016 0.000 1.281 81 A HN -0.290 nan 8.150 nan 0.000 0.421 82 P HA 0.494 nan 4.420 nan 0.000 0.274 82 P C -0.750 176.603 177.300 0.088 0.000 1.231 82 P CA -0.138 63.025 63.100 0.104 0.000 0.790 82 P CB 0.367 32.085 31.700 0.029 0.000 0.951 83 I N 4.318 124.922 120.570 0.056 0.000 2.352 83 I HA 0.233 4.403 4.170 -0.001 0.000 0.290 83 I C -1.990 174.147 176.117 0.032 0.000 1.036 83 I CA -2.265 59.021 61.300 -0.023 0.000 1.336 83 I CB 0.017 37.831 38.000 -0.311 0.000 1.407 83 I HN 0.221 nan 8.210 nan 0.000 0.497 84 P HA 0.008 nan 4.420 nan 0.000 0.262 84 P C -0.435 176.921 177.300 0.093 0.000 1.182 84 P CA 0.385 63.480 63.100 -0.008 0.000 0.761 84 P CB 0.152 31.810 31.700 -0.069 0.000 0.795 85 H N 1.682 120.667 119.070 -0.142 0.000 2.581 85 H HA 0.010 4.565 4.556 -0.002 0.000 0.369 85 H C 0.738 175.970 175.328 -0.159 0.000 1.351 85 H CA -0.608 55.325 56.048 -0.191 0.000 1.434 85 H CB 0.416 30.005 29.762 -0.288 0.000 1.558 85 H HN 0.546 nan 8.280 nan 0.000 0.608 86 D N 0.824 121.129 120.400 -0.158 0.000 2.686 86 D HA -0.167 4.472 4.640 -0.001 0.000 0.235 86 D C -1.088 175.304 176.300 0.153 0.000 1.160 86 D CA 0.799 54.771 54.000 -0.047 0.000 0.645 86 D CB -0.820 40.030 40.800 0.084 0.000 1.039 86 D HN 0.526 nan 8.370 nan 0.000 0.423 87 T N 1.360 116.004 114.554 0.151 0.000 2.971 87 T HA 0.191 4.541 4.350 -0.001 0.000 0.304 87 T C -0.770 174.217 174.700 0.478 0.000 1.038 87 T CA -0.868 61.413 62.100 0.301 0.000 1.007 87 T CB 1.871 70.879 68.868 0.233 0.000 1.055 87 T HN -0.084 nan 8.240 nan 0.000 0.451 88 D N 3.298 123.950 120.400 0.421 0.000 2.317 88 D HA 0.447 5.086 4.640 -0.001 0.000 0.252 88 D C -0.124 176.349 176.300 0.289 0.000 1.174 88 D CA 0.141 54.326 54.000 0.308 0.000 0.866 88 D CB 0.519 41.401 40.800 0.136 0.000 1.127 88 D HN 0.435 nan 8.370 nan 0.000 0.467 89 F N 0.446 120.393 119.950 -0.006 0.000 2.764 89 F HA 0.880 5.407 4.527 -0.001 0.000 0.347 89 F C -0.938 174.729 175.800 -0.222 0.000 1.151 89 F CA -1.380 56.507 58.000 -0.189 0.000 1.021 89 F CB 0.940 39.699 39.000 -0.402 0.000 1.438 89 F HN 0.268 nan 8.300 nan 0.000 0.516 90 A N 0.346 123.083 122.820 -0.138 0.000 2.594 90 A HA 0.873 5.192 4.320 -0.001 0.000 0.291 90 A C -1.226 176.377 177.584 0.031 0.000 1.105 90 A CA -0.198 51.724 52.037 -0.193 0.000 0.694 90 A CB 1.283 20.209 19.000 -0.123 0.000 1.291 90 A HN 1.597 nan 8.150 nan 0.000 0.410 91 S N -0.813 114.906 115.700 0.032 0.000 2.564 91 S HA 0.752 5.222 4.470 -0.001 0.000 0.274 91 S C -1.338 173.371 174.600 0.182 0.000 1.124 91 S CA -0.668 57.649 58.200 0.195 0.000 0.869 91 S CB 1.428 64.803 63.200 0.293 0.000 1.105 91 S HN 1.243 nan 8.310 nan 0.000 0.472 92 V N 2.232 122.297 119.914 0.252 0.000 2.444 92 V HA 0.506 4.626 4.120 -0.001 0.000 0.294 92 V C -1.163 175.064 176.094 0.221 0.000 1.022 92 V CA -0.539 61.886 62.300 0.209 0.000 0.850 92 V CB 1.035 32.992 31.823 0.223 0.000 0.992 92 V HN 0.837 nan 8.190 nan 0.000 0.426 93 I N 4.991 125.695 120.570 0.224 0.000 2.354 93 I HA 0.486 4.656 4.170 -0.001 0.000 0.292 93 I C 0.233 176.486 176.117 0.227 0.000 0.989 93 I CA 0.102 61.526 61.300 0.207 0.000 1.188 93 I CB 1.433 39.533 38.000 0.168 0.000 1.342 93 I HN 0.596 nan 8.210 nan 0.000 0.457 94 Q N 3.463 123.372 119.800 0.182 0.000 2.387 94 Q HA 0.813 5.152 4.340 -0.001 0.000 0.273 94 Q C -0.841 175.248 176.000 0.148 0.000 1.089 94 Q CA -0.932 54.970 55.803 0.165 0.000 0.824 94 Q CB 2.794 31.612 28.738 0.133 0.000 1.367 94 Q HN 0.646 nan 8.270 nan 0.000 0.443 95 S N -0.117 115.665 115.700 0.136 0.000 2.579 95 S HA 0.236 4.706 4.470 -0.001 0.000 0.272 95 S C 0.063 174.712 174.600 0.082 0.000 1.141 95 S CA -0.638 57.629 58.200 0.111 0.000 0.843 95 S CB 0.968 64.236 63.200 0.113 0.000 1.122 95 S HN 0.823 nan 8.310 nan 0.000 0.468 96 N N 1.380 120.113 118.700 0.056 0.000 2.300 96 N HA -0.041 4.699 4.740 -0.001 0.000 0.179 96 N C 0.676 176.193 175.510 0.013 0.000 1.016 96 N CA 1.451 54.519 53.050 0.030 0.000 0.876 96 N CB -0.661 37.827 38.487 0.001 0.000 0.979 96 N HN 0.609 nan 8.380 nan 0.000 0.432 97 V N -3.588 116.331 119.914 0.009 0.000 2.914 97 V HA 0.634 4.754 4.120 -0.001 0.000 0.314 97 V C -3.005 173.121 176.094 0.052 0.000 1.084 97 V CA -2.795 59.513 62.300 0.014 0.000 0.963 97 V CB 1.701 33.514 31.823 -0.017 0.000 1.025 97 V HN -0.248 nan 8.190 nan 0.000 0.432 98 P HA 0.305 nan 4.420 nan 0.000 0.262 98 P C -0.378 176.999 177.300 0.128 0.000 1.182 98 P CA 0.521 63.687 63.100 0.110 0.000 0.761 98 P CB 0.105 31.855 31.700 0.083 0.000 0.795 99 I N -0.508 120.192 120.570 0.215 0.000 3.174 99 I HA 0.704 4.873 4.170 -0.001 0.000 0.313 99 I C -1.212 175.014 176.117 0.181 0.000 1.155 99 I CA -1.509 59.870 61.300 0.131 0.000 0.977 99 I CB 2.375 40.404 38.000 0.049 0.000 1.248 99 I HN -0.122 nan 8.210 nan 0.000 0.453 100 V N 3.171 123.044 119.914 -0.068 0.000 2.444 100 V HA 0.509 4.629 4.120 -0.001 0.000 0.294 100 V C -0.158 175.526 176.094 -0.685 0.000 1.022 100 V CA -0.579 61.567 62.300 -0.257 0.000 0.850 100 V CB 1.581 33.360 31.823 -0.073 0.000 0.992 100 V HN 0.536 nan 8.190 nan 0.000 0.426 101 V N 4.637 123.649 119.914 -1.503 0.000 2.628 101 V HA 0.606 4.725 4.120 -0.001 0.000 0.306 101 V C -0.375 175.302 176.094 -0.696 0.000 1.045 101 V CA -0.514 61.135 62.300 -1.085 0.000 0.905 101 V CB 1.789 32.846 31.823 -1.277 0.000 0.997 101 V HN 0.951 nan 8.190 nan 0.000 0.436 102 Q N 3.158 122.736 119.800 -0.370 0.000 2.263 102 Q HA 0.343 4.682 4.340 -0.001 0.000 0.266 102 Q C -1.220 174.715 176.000 -0.109 0.000 1.002 102 Q CA -0.598 55.092 55.803 -0.188 0.000 0.790 102 Q CB 1.550 30.188 28.738 -0.168 0.000 1.272 102 Q HN 0.991 nan 8.270 nan 0.000 0.435 103 H N 2.671 121.689 119.070 -0.087 0.000 2.505 103 H HA 0.527 5.083 4.556 -0.001 0.000 0.351 103 H C -1.287 174.027 175.328 -0.023 0.000 1.151 103 H CA 0.488 56.517 56.048 -0.030 0.000 1.339 103 H CB 1.522 31.310 29.762 0.044 0.000 1.483 103 H HN 0.751 nan 8.280 nan 0.000 0.558 104 T N 2.246 116.267 114.554 -0.888 0.000 2.971 104 T HA 0.331 4.681 4.350 -0.001 0.000 0.304 104 T C 0.486 174.845 174.700 -0.567 0.000 1.038 104 T CA -1.056 60.657 62.100 -0.644 0.000 1.007 104 T CB 2.098 70.801 68.868 -0.276 0.000 1.055 104 T HN 0.580 nan 8.240 nan 0.000 0.451 105 R N 0.791 121.087 120.500 -0.340 0.000 2.080 105 R HA 0.365 4.705 4.340 -0.001 0.000 0.222 105 R C 0.442 176.728 176.300 -0.023 0.000 1.107 105 R CA 0.357 56.415 56.100 -0.070 0.000 0.980 105 R CB -0.307 30.005 30.300 0.019 0.000 0.879 105 R HN 0.567 nan 8.270 nan 0.000 0.439 106 L N 1.219 122.414 121.223 -0.048 0.000 2.305 106 L HA 0.304 4.644 4.340 -0.001 0.000 0.284 106 L C -1.078 175.774 176.870 -0.029 0.000 1.013 106 L CA -0.927 53.901 54.840 -0.020 0.000 0.819 106 L CB 1.373 43.423 42.059 -0.014 0.000 1.227 106 L HN -0.016 nan 8.230 nan 0.000 0.417 107 D N 2.296 122.690 120.400 -0.011 0.000 2.531 107 D HA -0.078 4.561 4.640 -0.001 0.000 0.239 107 D C 1.139 177.439 176.300 0.000 0.000 1.144 107 D CA 0.806 54.806 54.000 0.000 0.000 0.869 107 D CB 1.389 42.196 40.800 0.013 0.000 1.160 107 D HN 0.668 nan 8.370 nan 0.000 0.484 108 S N 3.924 119.629 115.700 0.009 0.000 2.382 108 S HA -0.223 4.247 4.470 -0.001 0.000 0.228 108 S C 1.823 176.427 174.600 0.006 0.000 1.027 108 S CA 1.245 59.450 58.200 0.007 0.000 0.991 108 S CB -0.118 63.095 63.200 0.021 0.000 0.823 108 S HN 0.621 nan 8.310 nan 0.000 0.469 109 R N 0.703 121.209 120.500 0.010 0.000 2.355 109 R HA -0.085 4.255 4.340 -0.001 0.000 0.219 109 R C 2.319 178.615 176.300 -0.007 0.000 1.107 109 R CA 1.273 57.370 56.100 -0.004 0.000 1.021 109 R CB -0.291 30.001 30.300 -0.013 0.000 0.852 109 R HN 0.504 nan 8.270 nan 0.000 0.475 110 Q N 0.651 120.448 119.800 -0.005 0.000 2.297 110 Q HA -0.092 4.248 4.340 -0.001 0.000 0.204 110 Q C 1.596 177.592 176.000 -0.007 0.000 0.962 110 Q CA 1.481 57.280 55.803 -0.007 0.000 0.879 110 Q CB -0.142 28.592 28.738 -0.006 0.000 0.947 110 Q HN 0.400 nan 8.270 nan 0.000 0.462 111 A N 1.513 124.329 122.820 -0.006 0.000 2.054 111 A HA -0.225 4.094 4.320 -0.001 0.000 0.223 111 A C 1.625 179.205 177.584 -0.007 0.000 1.169 111 A CA 1.566 53.599 52.037 -0.006 0.000 0.655 111 A CB -0.796 18.200 19.000 -0.006 0.000 0.812 111 A HN 0.611 nan 8.150 nan 0.000 0.462 112 E N 0.637 120.832 120.200 -0.008 0.000 2.975 112 E HA 0.044 4.394 4.350 -0.001 0.000 0.301 112 E C -0.631 175.964 176.600 -0.009 0.000 1.554 112 E CA -0.104 56.290 56.400 -0.009 0.000 1.716 112 E CB -0.518 29.175 29.700 -0.012 0.000 1.365 112 E HN 0.562 nan 8.360 nan 0.000 0.469 113 N N 0.000 118.696 118.700 -0.007 0.000 1.763 113 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 113 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 113 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667