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_H DATA FIRST_RESID 1 DATA SEQUENCE SLSIGRTCWA IAEGYIPPXX XXXXXXXXXX ETVCILNAGD EDAHVEITIY DATA SEQUENCE YSDKEPVGPY RLTVPARRTK HVRFNDLNDP APIPHDTDFA SVIQSNVPIV DATA SEQUENCE VQHTRLDSRQ AENALLST 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 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 L N 2.782 124.011 121.223 0.010 0.000 2.317 2 L HA 0.655 4.996 4.340 0.001 0.000 0.281 2 L C 0.212 177.093 176.870 0.018 0.000 1.024 2 L CA -0.008 54.841 54.840 0.015 0.000 0.810 2 L CB 1.418 43.487 42.059 0.016 0.000 1.240 2 L HN 0.645 nan 8.230 nan 0.000 0.427 3 S N 1.742 117.455 115.700 0.022 0.000 2.272 3 S HA 0.547 5.017 4.470 0.001 0.000 0.207 3 S C -0.075 174.549 174.600 0.040 0.000 1.336 3 S CA -0.672 57.544 58.200 0.027 0.000 1.259 3 S CB -0.746 62.466 63.200 0.020 0.000 1.130 3 S HN 0.400 nan 8.310 nan 0.000 0.444 4 I N 1.822 122.421 120.570 0.049 0.000 2.720 4 I HA 0.644 4.814 4.170 0.001 0.000 0.287 4 I C 1.253 177.439 176.117 0.115 0.000 1.090 4 I CA 0.434 61.776 61.300 0.069 0.000 1.384 4 I CB 0.161 38.198 38.000 0.062 0.000 1.420 4 I HN 0.704 nan 8.210 nan 0.000 0.575 5 G N 4.306 113.201 108.800 0.159 0.000 2.548 5 G HA2 -0.092 3.869 3.960 0.001 0.000 0.208 5 G HA3 -0.092 3.869 3.960 0.001 0.000 0.208 5 G C -0.748 174.269 174.900 0.195 0.000 1.308 5 G CA -0.349 44.934 45.100 0.306 0.000 0.924 5 G HN 0.986 nan 8.290 nan 0.000 0.540 6 R N -2.463 118.191 120.500 0.256 0.000 2.795 6 R HA 0.751 5.092 4.340 0.001 0.000 0.268 6 R C 0.846 177.217 176.300 0.117 0.000 1.041 6 R CA 0.025 56.130 56.100 0.009 0.000 0.927 6 R CB 0.833 30.940 30.300 -0.322 0.000 1.235 6 R HN 1.161 nan 8.270 nan 0.000 0.463 7 T N -3.368 111.195 114.554 0.016 0.000 3.129 7 T HA 0.158 4.509 4.350 0.001 0.000 0.251 7 T C 0.452 175.199 174.700 0.078 0.000 1.117 7 T CA -0.177 61.969 62.100 0.077 0.000 1.034 7 T CB -0.491 68.402 68.868 0.041 0.000 0.968 7 T HN 0.478 nan 8.240 nan 0.000 0.526 8 C N 0.969 120.232 119.300 -0.063 0.000 2.642 8 C HA 0.744 5.205 4.460 0.001 0.000 0.344 8 C C -2.114 172.739 174.990 -0.228 0.000 1.110 8 C CA -1.270 57.729 59.018 -0.030 0.000 1.298 8 C CB -0.013 27.696 27.740 -0.051 0.000 1.827 8 C HN 0.621 nan 8.230 nan 0.000 0.467 9 W N 3.708 125.019 121.300 0.018 0.000 2.950 9 W HA 0.737 5.397 4.660 0.001 0.000 0.340 9 W C -0.259 176.265 176.519 0.009 0.000 1.139 9 W CA -0.277 57.074 57.345 0.010 0.000 1.188 9 W CB 1.923 31.391 29.460 0.013 0.000 1.426 9 W HN 0.962 nan 8.180 nan 0.000 0.531 10 A N 2.589 125.546 122.820 0.228 0.000 2.393 10 A HA 0.901 5.222 4.320 0.001 0.000 0.306 10 A C -1.516 176.120 177.584 0.087 0.000 1.050 10 A CA -0.749 51.351 52.037 0.105 0.000 0.724 10 A CB 0.941 19.945 19.000 0.007 0.000 1.248 10 A HN 0.601 nan 8.150 nan 0.000 0.424 11 I N 2.385 122.974 120.570 0.033 0.000 2.439 11 I HA 0.366 4.536 4.170 0.001 0.000 0.283 11 I C 1.131 177.185 176.117 -0.105 0.000 1.023 11 I CA -0.577 60.705 61.300 -0.030 0.000 1.100 11 I CB 1.964 39.921 38.000 -0.072 0.000 1.238 11 I HN 0.788 nan 8.210 nan 0.000 0.445 12 A N 4.329 127.090 122.820 -0.098 0.000 2.014 12 A HA -0.060 4.260 4.320 0.001 0.000 0.218 12 A C 1.021 178.496 177.584 -0.182 0.000 1.163 12 A CA 1.169 53.133 52.037 -0.123 0.000 0.652 12 A CB -0.116 18.833 19.000 -0.084 0.000 0.808 12 A HN 0.702 nan 8.150 nan 0.000 0.449 13 E N -0.710 119.364 120.200 -0.210 0.000 2.242 13 E HA 0.545 4.895 4.350 0.001 0.000 0.275 13 E C -0.269 175.998 176.600 -0.554 0.000 1.002 13 E CA 0.192 56.425 56.400 -0.278 0.000 0.841 13 E CB 1.321 30.939 29.700 -0.137 0.000 1.109 13 E HN 0.367 nan 8.360 nan 0.000 0.394 14 G N 2.584 110.928 108.800 -0.760 0.000 2.682 14 G HA2 0.427 4.388 3.960 0.001 0.000 0.300 14 G HA3 0.427 4.388 3.960 0.001 0.000 0.300 14 G C -2.270 171.979 174.900 -1.084 0.000 1.396 14 G CA -0.609 43.525 45.100 -1.610 0.000 1.104 14 G HN 0.387 nan 8.290 nan 0.000 0.587 15 Y N 2.540 122.547 120.300 -0.487 0.000 2.376 15 Y HA 0.595 5.145 4.550 0.001 0.000 0.321 15 Y C -1.348 174.632 175.900 0.132 0.000 1.189 15 Y CA -1.106 56.999 58.100 0.008 0.000 1.069 15 Y CB 1.282 39.715 38.460 -0.045 0.000 1.292 15 Y HN 0.600 nan 8.280 nan 0.000 0.430 16 I N 8.418 128.740 120.570 -0.413 0.000 2.404 16 I HA 0.491 4.662 4.170 0.001 0.000 0.293 16 I C -2.467 173.243 176.117 -0.679 0.000 0.992 16 I CA -2.188 58.842 61.300 -0.451 0.000 1.149 16 I CB 1.960 39.671 38.000 -0.483 0.000 1.315 16 I HN 0.421 nan 8.210 nan 0.000 0.446 17 P HA 0.412 nan 4.420 nan 0.000 0.279 17 P C -2.529 174.720 177.300 -0.086 0.000 1.252 17 P CA -1.358 61.632 63.100 -0.182 0.000 0.811 17 P CB 0.212 31.899 31.700 -0.021 0.000 1.035 32 T N 0.873 115.573 114.554 0.243 0.000 2.863 32 T HA 0.462 4.812 4.350 0.001 0.000 0.285 32 T C -0.780 173.931 174.700 0.019 0.000 1.009 32 T CA -0.619 61.504 62.100 0.037 0.000 0.989 32 T CB 1.571 70.431 68.868 -0.014 0.000 1.004 32 T HN 0.136 nan 8.240 nan 0.000 0.455 33 V N 2.134 121.904 119.914 -0.240 0.000 2.328 33 V HA 0.274 4.394 4.120 0.001 0.000 0.278 33 V C -0.013 175.923 176.094 -0.262 0.000 1.021 33 V CA -0.848 61.311 62.300 -0.235 0.000 0.838 33 V CB 0.657 32.228 31.823 -0.420 0.000 0.999 33 V HN 1.063 nan 8.190 nan 0.000 0.447 34 C N 6.982 126.100 119.300 -0.303 0.000 2.347 34 C HA 0.614 5.074 4.460 0.001 0.000 0.353 34 C C 0.306 175.115 174.990 -0.302 0.000 1.273 34 C CA -0.647 58.108 59.018 -0.438 0.000 1.861 34 C CB -0.758 26.594 27.740 -0.648 0.000 2.420 34 C HN 0.679 nan 8.230 nan 0.000 0.542 35 I N 4.058 124.505 120.570 -0.204 0.000 2.509 35 I HA 0.532 4.703 4.170 0.001 0.000 0.293 35 I C -0.547 175.513 176.117 -0.095 0.000 1.020 35 I CA -0.612 60.583 61.300 -0.174 0.000 1.088 35 I CB 1.615 39.537 38.000 -0.130 0.000 1.267 35 I HN 0.379 nan 8.210 nan 0.000 0.430 36 L N 6.021 127.181 121.223 -0.106 0.000 2.362 36 L HA 0.489 4.830 4.340 0.001 0.000 0.275 36 L C -0.919 175.933 176.870 -0.030 0.000 0.998 36 L CA -0.077 54.734 54.840 -0.048 0.000 0.820 36 L CB 1.707 43.739 42.059 -0.046 0.000 1.270 36 L HN 0.655 nan 8.230 nan 0.000 0.415 37 N N 3.639 122.334 118.700 -0.010 0.000 2.626 37 N HA 0.478 5.219 4.740 0.001 0.000 0.249 37 N C 0.098 175.611 175.510 0.004 0.000 1.021 37 N CA 0.169 53.219 53.050 0.001 0.000 0.886 37 N CB 1.497 39.983 38.487 -0.002 0.000 1.149 37 N HN 0.853 nan 8.380 nan 0.000 0.517 38 A N 2.331 125.157 122.820 0.010 0.000 2.251 38 A HA 0.253 4.573 4.320 0.001 0.000 0.209 38 A C 1.095 178.685 177.584 0.009 0.000 1.187 38 A CA 0.020 52.063 52.037 0.010 0.000 0.823 38 A CB -0.078 18.931 19.000 0.015 0.000 0.846 38 A HN 0.601 nan 8.150 nan 0.000 0.486 39 G N -1.192 107.613 108.800 0.009 0.000 2.616 39 G HA2 0.348 4.309 3.960 0.001 0.000 0.268 39 G HA3 0.348 4.309 3.960 0.001 0.000 0.268 39 G C -0.092 174.807 174.900 -0.002 0.000 1.213 39 G CA -0.151 44.952 45.100 0.004 0.000 0.926 39 G HN 0.153 nan 8.290 nan 0.000 0.523 40 D N -1.155 119.243 120.400 -0.004 0.000 2.339 40 D HA 0.056 4.697 4.640 0.001 0.000 0.217 40 D C 0.570 176.863 176.300 -0.013 0.000 1.050 40 D CA 0.466 54.462 54.000 -0.006 0.000 0.856 40 D CB 0.783 41.581 40.800 -0.003 0.000 0.922 40 D HN 0.534 nan 8.370 nan 0.000 0.518 41 E N 1.292 121.478 120.200 -0.024 0.000 2.183 41 E HA 0.138 4.488 4.350 0.001 0.000 0.271 41 E C -0.877 175.682 176.600 -0.069 0.000 0.919 41 E CA -0.778 55.595 56.400 -0.045 0.000 0.781 41 E CB 1.370 31.038 29.700 -0.053 0.000 1.140 41 E HN -0.239 nan 8.360 nan 0.000 0.402 42 D N 1.844 122.191 120.400 -0.089 0.000 2.472 42 D HA 0.150 4.790 4.640 0.001 0.000 0.237 42 D C -0.693 175.474 176.300 -0.222 0.000 1.141 42 D CA 0.375 54.311 54.000 -0.106 0.000 0.875 42 D CB 1.089 41.853 40.800 -0.061 0.000 1.192 42 D HN 0.440 nan 8.370 nan 0.000 0.450 43 A N 2.705 125.450 122.820 -0.126 0.000 2.249 43 A HA 0.277 4.597 4.320 0.001 0.000 0.314 43 A C -0.606 176.966 177.584 -0.019 0.000 1.290 43 A CA -0.540 51.433 52.037 -0.106 0.000 0.893 43 A CB 0.035 19.025 19.000 -0.017 0.000 1.165 43 A HN 0.627 nan 8.150 nan 0.000 0.530 44 H N 2.126 121.217 119.070 0.036 0.000 2.818 44 H HA 0.336 4.892 4.556 0.001 0.000 0.269 44 H C -0.263 175.093 175.328 0.047 0.000 1.277 44 H CA -0.669 55.401 56.048 0.037 0.000 1.290 44 H CB 0.614 30.396 29.762 0.033 0.000 1.479 44 H HN 0.417 nan 8.280 nan 0.000 0.507 45 V N 3.458 123.467 119.914 0.158 0.000 2.686 45 V HA 0.057 4.178 4.120 0.001 0.000 0.295 45 V C 0.443 176.611 176.094 0.122 0.000 1.055 45 V CA -0.096 62.276 62.300 0.120 0.000 1.050 45 V CB 1.281 33.154 31.823 0.083 0.000 0.984 45 V HN 0.802 nan 8.190 nan 0.000 0.482 46 E N 4.107 124.383 120.200 0.127 0.000 2.241 46 E HA 0.523 4.873 4.350 0.001 0.000 0.263 46 E C -1.279 175.417 176.600 0.160 0.000 0.882 46 E CA -0.459 56.023 56.400 0.136 0.000 0.769 46 E CB 2.384 32.154 29.700 0.118 0.000 1.185 46 E HN 0.523 nan 8.360 nan 0.000 0.415 47 I N 2.039 122.728 120.570 0.198 0.000 2.377 47 I HA 0.306 4.476 4.170 0.001 0.000 0.293 47 I C -0.171 176.111 176.117 0.274 0.000 0.987 47 I CA -0.420 61.004 61.300 0.208 0.000 1.185 47 I CB 1.953 40.042 38.000 0.148 0.000 1.341 47 I HN 0.322 nan 8.210 nan 0.000 0.455 48 T N 6.415 121.110 114.554 0.236 0.000 2.812 48 T HA 0.518 4.868 4.350 0.001 0.000 0.282 48 T C -0.256 174.533 174.700 0.149 0.000 0.990 48 T CA -0.417 61.798 62.100 0.192 0.000 0.960 48 T CB 1.294 70.262 68.868 0.168 0.000 0.948 48 T HN 0.154 nan 8.240 nan 0.000 0.438 49 I N 3.608 124.182 120.570 0.006 0.000 2.336 49 I HA 0.388 4.559 4.170 0.001 0.000 0.292 49 I C -0.612 175.299 176.117 -0.343 0.000 0.991 49 I CA -0.929 60.293 61.300 -0.129 0.000 1.227 49 I CB 0.780 38.592 38.000 -0.313 0.000 1.366 49 I HN 0.613 nan 8.210 nan 0.000 0.466 50 Y N 5.710 125.840 120.300 -0.283 0.000 2.420 50 Y HA 0.531 5.082 4.550 0.001 0.000 0.334 50 Y C -0.276 175.376 175.900 -0.413 0.000 1.094 50 Y CA -0.371 57.592 58.100 -0.228 0.000 1.126 50 Y CB 1.538 39.954 38.460 -0.074 0.000 1.217 50 Y HN 0.349 nan 8.280 nan 0.000 0.462 51 Y N -1.056 119.367 120.300 0.204 0.000 2.659 51 Y HA 0.273 4.824 4.550 0.001 0.000 0.333 51 Y C 1.132 177.111 175.900 0.131 0.000 1.064 51 Y CA -0.827 57.365 58.100 0.154 0.000 1.141 51 Y CB 1.716 40.234 38.460 0.097 0.000 1.316 51 Y HN 0.542 nan 8.280 nan 0.000 0.509 52 S N -1.667 114.205 115.700 0.287 0.000 2.501 52 S HA -0.036 4.434 4.470 0.001 0.000 0.220 52 S C 0.305 174.988 174.600 0.140 0.000 0.997 52 S CA 1.129 59.431 58.200 0.171 0.000 0.919 52 S CB -0.268 63.011 63.200 0.132 0.000 0.778 52 S HN 0.799 nan 8.310 nan 0.000 0.523 53 D N 0.537 121.027 120.400 0.151 0.000 2.399 53 D HA 0.155 4.796 4.640 0.001 0.000 0.269 53 D C 0.343 176.689 176.300 0.078 0.000 1.105 53 D CA -0.131 53.923 54.000 0.092 0.000 0.844 53 D CB -0.076 40.759 40.800 0.059 0.000 1.372 53 D HN 0.555 nan 8.370 nan 0.000 0.517 54 K N 0.037 120.498 120.400 0.102 0.000 2.352 54 K HA 0.483 4.803 4.320 0.001 0.000 0.240 54 K C -0.197 176.483 176.600 0.133 0.000 1.017 54 K CA -0.914 55.414 56.287 0.070 0.000 0.851 54 K CB 1.770 34.256 32.500 -0.023 0.000 1.261 54 K HN -0.281 nan 8.250 nan 0.000 0.451 55 E N 1.400 121.651 120.200 0.086 0.000 2.408 55 E HA 0.121 4.472 4.350 0.001 0.000 0.259 55 E C -2.110 174.541 176.600 0.085 0.000 1.110 55 E CA -1.499 54.946 56.400 0.075 0.000 0.929 55 E CB 0.033 29.754 29.700 0.036 0.000 0.971 55 E HN 0.418 nan 8.360 nan 0.000 0.438 56 P HA -0.034 nan 4.420 nan 0.000 0.266 56 P C -0.685 176.583 177.300 -0.053 0.000 1.193 56 P CA 0.071 63.036 63.100 -0.225 0.000 0.770 56 P CB 0.437 31.774 31.700 -0.604 0.000 0.836 57 V N 3.339 123.269 119.914 0.028 0.000 2.383 57 V HA 0.378 4.499 4.120 0.001 0.000 0.275 57 V C 1.273 177.404 176.094 0.061 0.000 1.036 57 V CA -0.237 62.128 62.300 0.109 0.000 0.889 57 V CB 0.460 32.457 31.823 0.290 0.000 0.985 57 V HN 0.896 nan 8.190 nan 0.000 0.459 58 G N 7.158 115.935 108.800 -0.038 0.000 4.033 58 G HA2 -0.085 3.875 3.960 0.001 0.000 0.339 58 G HA3 -0.085 3.875 3.960 0.001 0.000 0.339 58 G C -2.492 172.366 174.900 -0.071 0.000 1.323 58 G CA -0.520 44.532 45.100 -0.080 0.000 0.920 58 G HN 0.628 nan 8.290 nan 0.000 0.641 59 P HA 0.141 nan 4.420 nan 0.000 0.265 59 P C -0.875 176.406 177.300 -0.030 0.000 1.222 59 P CA 0.167 63.283 63.100 0.027 0.000 0.767 59 P CB 0.144 31.856 31.700 0.021 0.000 0.801 60 Y N 3.206 123.527 120.300 0.034 0.000 2.595 60 Y HA 0.240 4.791 4.550 0.001 0.000 0.347 60 Y C 1.427 177.347 175.900 0.034 0.000 1.025 60 Y CA -0.121 57.999 58.100 0.034 0.000 1.295 60 Y CB 0.296 38.785 38.460 0.048 0.000 1.147 60 Y HN 0.130 nan 8.280 nan 0.000 0.515 61 R N 3.739 124.304 120.500 0.108 0.000 2.641 61 R HA 0.630 4.971 4.340 0.001 0.000 0.269 61 R C -0.722 175.629 176.300 0.085 0.000 1.074 61 R CA -0.485 55.663 56.100 0.080 0.000 1.133 61 R CB 0.949 31.264 30.300 0.026 0.000 1.029 61 R HN 0.719 nan 8.270 nan 0.000 0.488 62 L N -0.402 120.868 121.223 0.078 0.000 2.724 62 L HA 0.375 4.716 4.340 0.001 0.000 0.258 62 L C -1.635 175.287 176.870 0.086 0.000 0.967 62 L CA -0.505 54.377 54.840 0.069 0.000 0.891 62 L CB 2.845 44.943 42.059 0.065 0.000 1.456 62 L HN 0.562 nan 8.230 nan 0.000 0.416 63 T N 2.223 116.825 114.554 0.082 0.000 2.841 63 T HA 0.624 4.975 4.350 0.001 0.000 0.283 63 T C -1.004 173.740 174.700 0.073 0.000 1.000 63 T CA -0.385 61.786 62.100 0.118 0.000 0.977 63 T CB 2.006 70.963 68.868 0.150 0.000 0.979 63 T HN 0.358 nan 8.240 nan 0.000 0.446 64 V N 5.453 125.404 119.914 0.062 0.000 2.326 64 V HA 0.348 4.469 4.120 0.001 0.000 0.281 64 V C -2.351 173.755 176.094 0.021 0.000 1.015 64 V CA -2.200 60.119 62.300 0.030 0.000 0.823 64 V CB 1.132 32.963 31.823 0.014 0.000 1.009 64 V HN 0.678 nan 8.190 nan 0.000 0.436 65 P HA 0.143 nan 4.420 nan 0.000 0.269 65 P C 0.004 177.305 177.300 0.001 0.000 1.217 65 P CA 0.058 63.166 63.100 0.014 0.000 0.783 65 P CB 0.533 32.243 31.700 0.017 0.000 0.898 66 A N 2.877 125.695 122.820 -0.004 0.000 2.531 66 A HA 0.015 4.336 4.320 0.001 0.000 0.236 66 A C 0.529 178.112 177.584 -0.001 0.000 1.062 66 A CA 0.056 52.089 52.037 -0.007 0.000 0.760 66 A CB -0.852 18.143 19.000 -0.008 0.000 0.995 66 A HN 0.655 nan 8.150 nan 0.000 0.501 67 R N -0.135 120.364 120.500 -0.001 0.000 3.251 67 R HA -0.164 4.176 4.340 0.001 0.000 0.249 67 R C -0.345 175.955 176.300 0.001 0.000 0.949 67 R CA 1.070 57.171 56.100 0.001 0.000 0.645 67 R CB -1.280 29.020 30.300 0.001 0.000 1.065 67 R HN 0.717 nan 8.270 nan 0.000 0.452 68 R N -1.098 119.403 120.500 0.002 0.000 2.764 68 R HA 0.471 4.812 4.340 0.001 0.000 0.270 68 R C -0.174 176.130 176.300 0.007 0.000 1.014 68 R CA -0.708 55.394 56.100 0.003 0.000 0.904 68 R CB 1.999 32.301 30.300 0.003 0.000 1.236 68 R HN 0.081 nan 8.270 nan 0.000 0.466 69 T N -0.078 114.484 114.554 0.013 0.000 2.927 69 T HA 0.633 4.983 4.350 0.001 0.000 0.286 69 T C -1.321 173.410 174.700 0.051 0.000 1.040 69 T CA -0.594 61.528 62.100 0.036 0.000 1.010 69 T CB 1.291 70.201 68.868 0.069 0.000 1.177 69 T HN 0.519 nan 8.240 nan 0.000 0.546 70 K N 1.788 122.258 120.400 0.116 0.000 2.582 70 K HA 0.288 4.608 4.320 0.001 0.000 0.259 70 K C -2.012 174.727 176.600 0.231 0.000 0.973 70 K CA -0.611 55.750 56.287 0.123 0.000 0.880 70 K CB 0.542 33.066 32.500 0.039 0.000 1.310 70 K HN 0.680 nan 8.250 nan 0.000 0.443 71 H N 1.591 120.623 119.070 -0.064 0.000 2.552 71 H HA 0.329 4.885 4.556 0.001 0.000 0.311 71 H C -0.665 174.609 175.328 -0.090 0.000 1.071 71 H CA -0.503 55.498 56.048 -0.079 0.000 1.307 71 H CB 1.391 31.116 29.762 -0.061 0.000 1.416 71 H HN 0.140 nan 8.280 nan 0.000 0.464 72 V N 5.176 125.061 119.914 -0.049 0.000 2.357 72 V HA 0.335 4.456 4.120 0.001 0.000 0.284 72 V C 0.460 176.442 176.094 -0.187 0.000 1.018 72 V CA -0.880 61.349 62.300 -0.118 0.000 0.841 72 V CB 0.943 32.655 31.823 -0.184 0.000 0.991 72 V HN 0.677 nan 8.190 nan 0.000 0.437 73 R N 3.133 123.579 120.500 -0.090 0.000 2.298 73 R HA 0.318 4.658 4.340 0.001 0.000 0.310 73 R C 0.431 176.705 176.300 -0.043 0.000 1.068 73 R CA -0.314 55.761 56.100 -0.042 0.000 0.957 73 R CB 0.585 30.897 30.300 0.020 0.000 1.003 73 R HN 0.611 nan 8.270 nan 0.000 0.454 74 F N 1.370 121.334 119.950 0.024 0.000 2.216 74 F HA -0.244 4.284 4.527 0.001 0.000 0.300 74 F C 2.335 178.095 175.800 -0.066 0.000 1.085 74 F CA 1.319 59.305 58.000 -0.023 0.000 1.326 74 F CB -0.237 38.809 39.000 0.078 0.000 1.027 74 F HN 0.612 nan 8.300 nan 0.000 0.497 75 N N 0.674 119.464 118.700 0.150 0.000 2.223 75 N HA -0.177 4.563 4.740 0.001 0.000 0.185 75 N C 1.002 176.568 175.510 0.092 0.000 1.016 75 N CA 1.525 54.624 53.050 0.083 0.000 0.863 75 N CB -0.290 38.222 38.487 0.041 0.000 0.983 75 N HN 0.205 nan 8.380 nan 0.000 0.429 76 D N -0.082 120.360 120.400 0.069 0.000 2.348 76 D HA 0.017 4.658 4.640 0.001 0.000 0.216 76 D C -0.049 176.292 176.300 0.069 0.000 0.970 76 D CA 0.081 54.116 54.000 0.058 0.000 0.889 76 D CB 0.026 40.847 40.800 0.035 0.000 0.912 76 D HN 0.153 nan 8.370 nan 0.000 0.524 77 L N 1.328 122.593 121.223 0.070 0.000 2.410 77 L HA 0.172 4.513 4.340 0.001 0.000 0.273 77 L C 1.018 177.997 176.870 0.182 0.000 1.152 77 L CA 0.430 55.337 54.840 0.110 0.000 0.855 77 L CB 0.731 42.758 42.059 -0.053 0.000 1.129 77 L HN 0.044 nan 8.230 nan 0.000 0.463 78 N N -0.641 118.206 118.700 0.245 0.000 1.983 78 N HA 0.086 4.826 4.740 0.001 0.000 0.234 78 N C -0.701 174.887 175.510 0.130 0.000 1.339 78 N CA -0.377 52.779 53.050 0.177 0.000 0.826 78 N CB 0.210 38.754 38.487 0.095 0.000 1.156 78 N HN 0.405 nan 8.380 nan 0.000 0.468 79 D N 0.483 120.944 120.400 0.101 0.000 2.391 79 D HA 0.422 5.062 4.640 0.001 0.000 0.245 79 D C -1.926 174.154 176.300 -0.366 0.000 1.069 79 D CA -2.232 51.725 54.000 -0.071 0.000 0.831 79 D CB 2.333 43.112 40.800 -0.035 0.000 1.204 79 D HN -0.187 nan 8.370 nan 0.000 0.503 80 P HA 0.032 nan 4.420 nan 0.000 0.216 80 P C -0.566 176.637 177.300 -0.161 0.000 1.153 80 P CA 1.202 64.111 63.100 -0.319 0.000 0.858 80 P CB 0.314 31.801 31.700 -0.354 0.000 0.789 81 A N -3.051 119.708 122.820 -0.101 0.000 2.609 81 A HA 0.629 4.950 4.320 0.001 0.000 0.291 81 A C -3.011 174.687 177.584 0.191 0.000 1.096 81 A CA -1.609 50.456 52.037 0.046 0.000 0.684 81 A CB 0.510 19.525 19.000 0.025 0.000 1.282 81 A HN -0.244 nan 8.150 nan 0.000 0.412 82 P HA 0.458 nan 4.420 nan 0.000 0.274 82 P C -0.772 176.587 177.300 0.099 0.000 1.237 82 P CA -0.166 63.005 63.100 0.118 0.000 0.793 82 P CB 0.356 32.090 31.700 0.057 0.000 0.977 83 I N 3.759 124.359 120.570 0.051 0.000 2.352 83 I HA 0.228 4.398 4.170 0.001 0.000 0.290 83 I C -1.990 174.156 176.117 0.047 0.000 1.036 83 I CA -2.237 59.042 61.300 -0.035 0.000 1.336 83 I CB -0.093 37.694 38.000 -0.356 0.000 1.407 83 I HN 0.213 nan 8.210 nan 0.000 0.497 84 P HA 0.014 nan 4.420 nan 0.000 0.261 84 P C -0.399 176.984 177.300 0.140 0.000 1.183 84 P CA 0.357 63.481 63.100 0.039 0.000 0.761 84 P CB 0.148 31.820 31.700 -0.046 0.000 0.785 85 H N 1.798 120.829 119.070 -0.065 0.000 2.597 85 H HA 0.003 4.560 4.556 0.001 0.000 0.370 85 H C 0.771 176.044 175.328 -0.092 0.000 1.281 85 H CA -0.535 55.451 56.048 -0.103 0.000 1.422 85 H CB 0.423 30.130 29.762 -0.091 0.000 1.524 85 H HN 0.564 nan 8.280 nan 0.000 0.607 86 D N 0.773 121.105 120.400 -0.113 0.000 2.701 86 D HA -0.165 4.476 4.640 0.001 0.000 0.235 86 D C -1.064 175.372 176.300 0.228 0.000 1.155 86 D CA 0.752 54.756 54.000 0.007 0.000 0.649 86 D CB -0.819 40.059 40.800 0.130 0.000 1.050 86 D HN 0.530 nan 8.370 nan 0.000 0.425 87 T N 1.321 116.004 114.554 0.215 0.000 2.921 87 T HA 0.216 4.567 4.350 0.001 0.000 0.297 87 T C -0.672 174.340 174.700 0.520 0.000 1.013 87 T CA -0.866 61.440 62.100 0.342 0.000 0.990 87 T CB 1.934 70.959 68.868 0.262 0.000 1.023 87 T HN -0.072 nan 8.240 nan 0.000 0.447 88 D N 3.189 123.847 120.400 0.430 0.000 2.312 88 D HA 0.462 5.103 4.640 0.001 0.000 0.252 88 D C -0.172 176.310 176.300 0.304 0.000 1.150 88 D CA 0.149 54.330 54.000 0.302 0.000 0.870 88 D CB 0.686 41.560 40.800 0.123 0.000 1.153 88 D HN 0.453 nan 8.370 nan 0.000 0.457 89 F N 0.233 120.186 119.950 0.004 0.000 2.691 89 F HA 0.864 5.392 4.527 0.001 0.000 0.334 89 F C -1.109 174.569 175.800 -0.205 0.000 1.107 89 F CA -1.333 56.566 58.000 -0.168 0.000 0.991 89 F CB 1.030 39.804 39.000 -0.377 0.000 1.400 89 F HN 0.283 nan 8.300 nan 0.000 0.503 90 A N 0.436 123.191 122.820 -0.109 0.000 2.594 90 A HA 0.881 5.202 4.320 0.001 0.000 0.291 90 A C -1.200 176.414 177.584 0.050 0.000 1.105 90 A CA -0.184 51.757 52.037 -0.161 0.000 0.694 90 A CB 1.326 20.260 19.000 -0.110 0.000 1.291 90 A HN 1.620 nan 8.150 nan 0.000 0.410 91 S N -0.818 114.907 115.700 0.042 0.000 2.588 91 S HA 0.777 5.248 4.470 0.001 0.000 0.275 91 S C -1.344 173.361 174.600 0.174 0.000 1.130 91 S CA -0.686 57.630 58.200 0.193 0.000 0.855 91 S CB 1.455 64.814 63.200 0.265 0.000 1.116 91 S HN 1.248 nan 8.310 nan 0.000 0.472 92 V N 1.934 121.999 119.914 0.252 0.000 2.444 92 V HA 0.525 4.645 4.120 0.001 0.000 0.294 92 V C -1.197 175.027 176.094 0.216 0.000 1.022 92 V CA -0.519 61.906 62.300 0.209 0.000 0.850 92 V CB 1.112 33.077 31.823 0.236 0.000 0.992 92 V HN 0.836 nan 8.190 nan 0.000 0.426 93 I N 4.898 125.596 120.570 0.213 0.000 2.354 93 I HA 0.524 4.694 4.170 0.001 0.000 0.292 93 I C 0.130 176.382 176.117 0.224 0.000 0.989 93 I CA 0.083 61.503 61.300 0.200 0.000 1.188 93 I CB 1.592 39.689 38.000 0.161 0.000 1.342 93 I HN 0.589 nan 8.210 nan 0.000 0.457 94 Q N 3.508 123.416 119.800 0.180 0.000 2.413 94 Q HA 0.798 5.139 4.340 0.001 0.000 0.276 94 Q C -1.006 175.080 176.000 0.144 0.000 1.099 94 Q CA -0.909 54.991 55.803 0.162 0.000 0.814 94 Q CB 2.880 31.696 28.738 0.130 0.000 1.379 94 Q HN 0.652 nan 8.270 nan 0.000 0.436 95 S N -0.007 115.773 115.700 0.133 0.000 2.579 95 S HA 0.274 4.744 4.470 0.001 0.000 0.272 95 S C -0.010 174.638 174.600 0.081 0.000 1.141 95 S CA -0.617 57.648 58.200 0.109 0.000 0.843 95 S CB 0.975 64.241 63.200 0.110 0.000 1.122 95 S HN 0.813 nan 8.310 nan 0.000 0.468 96 N N 1.250 119.984 118.700 0.057 0.000 2.354 96 N HA -0.024 4.716 4.740 0.001 0.000 0.179 96 N C 0.729 176.249 175.510 0.017 0.000 1.021 96 N CA 1.335 54.406 53.050 0.036 0.000 0.887 96 N CB -0.724 37.775 38.487 0.020 0.000 0.974 96 N HN 0.574 nan 8.380 nan 0.000 0.437 97 V N -3.433 116.488 119.914 0.012 0.000 2.960 97 V HA 0.660 4.781 4.120 0.001 0.000 0.315 97 V C -2.974 173.151 176.094 0.052 0.000 1.087 97 V CA -2.803 59.505 62.300 0.015 0.000 0.982 97 V CB 1.595 33.410 31.823 -0.014 0.000 1.039 97 V HN -0.230 nan 8.190 nan 0.000 0.437 98 P HA 0.444 nan 4.420 nan 0.000 0.268 98 P C -0.500 176.876 177.300 0.127 0.000 1.204 98 P CA 0.236 63.401 63.100 0.107 0.000 0.768 98 P CB 0.294 32.042 31.700 0.080 0.000 0.842 99 I N -0.961 119.740 120.570 0.217 0.000 3.074 99 I HA 0.664 4.835 4.170 0.001 0.000 0.310 99 I C -1.267 174.965 176.117 0.192 0.000 1.153 99 I CA -1.502 59.884 61.300 0.143 0.000 0.993 99 I CB 2.362 40.404 38.000 0.069 0.000 1.237 99 I HN -0.110 nan 8.210 nan 0.000 0.443 100 V N 3.699 123.586 119.914 -0.046 0.000 2.417 100 V HA 0.522 4.643 4.120 0.001 0.000 0.291 100 V C -0.145 175.558 176.094 -0.651 0.000 1.024 100 V CA -0.584 61.574 62.300 -0.237 0.000 0.861 100 V CB 1.575 33.346 31.823 -0.087 0.000 0.985 100 V HN 0.532 nan 8.190 nan 0.000 0.436 101 V N 5.117 124.166 119.914 -1.442 0.000 2.540 101 V HA 0.594 4.715 4.120 0.001 0.000 0.302 101 V C -0.338 175.318 176.094 -0.730 0.000 1.035 101 V CA -0.467 61.182 62.300 -1.086 0.000 0.873 101 V CB 1.670 32.727 31.823 -1.276 0.000 0.992 101 V HN 0.966 nan 8.190 nan 0.000 0.428 102 Q N 2.812 122.381 119.800 -0.385 0.000 2.389 102 Q HA 0.613 4.954 4.340 0.001 0.000 0.277 102 Q C -1.893 174.060 176.000 -0.079 0.000 1.082 102 Q CA -0.773 54.910 55.803 -0.200 0.000 0.810 102 Q CB 2.653 31.283 28.738 -0.180 0.000 1.374 102 Q HN 0.927 nan 8.270 nan 0.000 0.422 103 H N 0.494 119.497 119.070 -0.111 0.000 2.759 103 H HA 0.523 5.079 4.556 0.001 0.000 0.354 103 H C -1.693 173.610 175.328 -0.042 0.000 1.074 103 H CA -0.148 55.861 56.048 -0.066 0.000 1.226 103 H CB 2.212 31.972 29.762 -0.004 0.000 1.648 103 H HN 0.563 nan 8.280 nan 0.000 0.529 104 T N 5.604 119.813 114.554 -0.575 0.000 2.786 104 T HA 0.227 4.577 4.350 0.001 0.000 0.283 104 T C 0.777 175.152 174.700 -0.541 0.000 0.992 104 T CA -0.914 60.947 62.100 -0.399 0.000 0.954 104 T CB 1.133 69.869 68.868 -0.220 0.000 0.934 104 T HN 0.670 nan 8.240 nan 0.000 0.440 105 R N 2.739 123.054 120.500 -0.308 0.000 2.128 105 R HA 0.307 4.648 4.340 0.001 0.000 0.211 105 R C 0.207 176.467 176.300 -0.066 0.000 1.067 105 R CA 0.594 56.604 56.100 -0.150 0.000 1.010 105 R CB -0.335 29.959 30.300 -0.010 0.000 0.922 105 R HN 0.450 nan 8.270 nan 0.000 0.457 106 L N 2.345 123.532 121.223 -0.060 0.000 2.337 106 L HA 0.329 4.669 4.340 0.001 0.000 0.269 106 L C -0.725 176.125 176.870 -0.033 0.000 1.018 106 L CA -0.824 53.997 54.840 -0.032 0.000 0.876 106 L CB 1.520 43.566 42.059 -0.021 0.000 1.236 106 L HN 0.095 nan 8.230 nan 0.000 0.436 107 D N 1.304 121.688 120.400 -0.027 0.000 2.426 107 D HA -0.075 4.566 4.640 0.001 0.000 0.261 107 D C 1.155 177.446 176.300 -0.014 0.000 1.245 107 D CA 0.449 54.436 54.000 -0.022 0.000 0.917 107 D CB 1.338 42.131 40.800 -0.011 0.000 1.123 107 D HN 0.496 nan 8.370 nan 0.000 0.508 108 S N 4.422 120.113 115.700 -0.016 0.000 2.353 108 S HA -0.246 4.225 4.470 0.001 0.000 0.222 108 S C 1.902 176.498 174.600 -0.006 0.000 1.035 108 S CA 1.688 59.881 58.200 -0.011 0.000 1.025 108 S CB 0.126 63.319 63.200 -0.012 0.000 0.902 108 S HN 0.682 nan 8.310 nan 0.000 0.440 109 R N 0.792 121.289 120.500 -0.005 0.000 2.064 109 R HA -0.012 4.329 4.340 0.001 0.000 0.228 109 R C 2.527 178.827 176.300 0.000 0.000 1.144 109 R CA 1.482 57.580 56.100 -0.002 0.000 0.932 109 R CB -1.162 29.137 30.300 -0.002 0.000 0.833 109 R HN 0.465 nan 8.270 nan 0.000 0.429 110 Q N 0.747 120.548 119.800 0.001 0.000 2.376 110 Q HA -0.158 4.183 4.340 0.001 0.000 0.211 110 Q C 1.693 177.697 176.000 0.006 0.000 0.986 110 Q CA 1.591 57.397 55.803 0.005 0.000 0.886 110 Q CB 0.005 28.748 28.738 0.007 0.000 0.927 110 Q HN 0.588 nan 8.270 nan 0.000 0.457 111 A N 0.033 122.855 122.820 0.003 0.000 1.942 111 A HA -0.055 4.266 4.320 0.001 0.000 0.209 111 A C 1.785 179.371 177.584 0.002 0.000 1.214 111 A CA 0.617 52.657 52.037 0.004 0.000 0.686 111 A CB -0.243 18.757 19.000 0.001 0.000 0.871 111 A HN 0.465 nan 8.150 nan 0.000 0.460 112 E N 1.131 121.331 120.200 0.001 0.000 2.208 112 E HA -0.167 4.184 4.350 0.001 0.000 0.193 112 E C 1.172 177.773 176.600 0.002 0.000 0.988 112 E CA 1.330 57.730 56.400 0.000 0.000 0.828 112 E CB -0.225 29.475 29.700 -0.001 0.000 0.763 112 E HN 0.895 nan 8.360 nan 0.000 0.478 113 N N -1.241 117.460 118.700 0.003 0.000 2.230 113 N HA 0.155 4.896 4.740 0.001 0.000 0.202 113 N C 1.313 176.826 175.510 0.005 0.000 1.119 113 N CA 0.344 53.396 53.050 0.003 0.000 0.851 113 N CB 0.713 39.202 38.487 0.003 0.000 0.990 113 N HN -0.002 nan 8.380 nan 0.000 0.497 114 A N 0.824 123.648 122.820 0.006 0.000 1.997 114 A HA 0.110 4.431 4.320 0.001 0.000 0.212 114 A C 2.029 179.617 177.584 0.007 0.000 1.178 114 A CA -0.043 51.999 52.037 0.008 0.000 0.698 114 A CB -0.275 18.731 19.000 0.010 0.000 0.842 114 A HN 0.254 nan 8.150 nan 0.000 0.458 115 L N -0.403 120.823 121.223 0.005 0.000 2.056 115 L HA -0.081 4.260 4.340 0.001 0.000 0.207 115 L C 2.025 178.897 176.870 0.004 0.000 1.078 115 L CA 1.650 56.492 54.840 0.004 0.000 0.749 115 L CB -0.524 41.537 42.059 0.003 0.000 0.901 115 L HN 0.237 nan 8.230 nan 0.000 0.433 116 L N -0.328 120.897 121.223 0.004 0.000 2.012 116 L HA -0.162 4.178 4.340 0.001 0.000 0.210 116 L C 2.308 179.180 176.870 0.004 0.000 1.073 116 L CA 1.730 56.572 54.840 0.003 0.000 0.748 116 L CB -1.353 40.708 42.059 0.003 0.000 0.891 116 L HN 0.238 nan 8.230 nan 0.000 0.431 117 S N -0.451 115.252 115.700 0.005 0.000 2.881 117 S HA 0.001 4.471 4.470 0.001 0.000 0.228 117 S C 0.701 175.305 174.600 0.006 0.000 0.965 117 S CA 0.555 58.759 58.200 0.006 0.000 0.998 117 S CB -1.531 61.673 63.200 0.007 0.000 0.795 117 S HN 0.733 nan 8.310 nan 0.000 0.518 118 T N 0.000 114.557 114.554 0.005 0.000 3.816 118 T HA 0.000 4.351 4.350 0.001 0.000 0.228 118 T CA 0.000 62.103 62.100 0.005 0.000 1.349 118 T CB 0.000 68.871 68.868 0.005 0.000 0.612 118 T HN 0.000 nan 8.240 nan 0.000 0.658