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 2ii8_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLSIGRTCWA IAEGYIPXXX XXXXXXXXXH ETVCILNAGD EDAHVEITIY DATA SEQUENCE YSDKEPVGPY RLTVPARRTK HVRFNDLNDP APIPHDTDFA SVIQSNVPIV DATA SEQUENCE VQHT 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 0.000 174.610 174.600 0.017 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 L N 2.493 123.727 121.223 0.019 0.000 2.562 2 L HA 0.506 4.846 4.340 0.000 0.000 0.271 2 L C 0.168 177.055 176.870 0.028 0.000 1.167 2 L CA 0.901 55.754 54.840 0.022 0.000 0.917 2 L CB 0.367 42.440 42.059 0.023 0.000 1.187 2 L HN 0.830 nan 8.230 nan 0.000 0.482 3 S N 6.503 122.221 115.700 0.030 0.000 2.474 3 S HA 0.676 5.146 4.470 0.000 0.000 0.320 3 S C -0.401 174.228 174.600 0.047 0.000 1.067 3 S CA -0.545 57.678 58.200 0.037 0.000 1.127 3 S CB -0.227 62.992 63.200 0.031 0.000 0.971 3 S HN 0.466 nan 8.310 nan 0.000 0.472 4 I N 3.184 123.792 120.570 0.063 0.000 2.582 4 I HA 0.797 4.967 4.170 0.000 0.000 0.292 4 I C 0.602 176.797 176.117 0.131 0.000 1.066 4 I CA -0.700 60.649 61.300 0.082 0.000 1.053 4 I CB 1.888 39.931 38.000 0.072 0.000 1.241 4 I HN 0.774 nan 8.210 nan 0.000 0.421 5 G N 4.612 113.516 108.800 0.174 0.000 2.472 5 G HA2 -0.020 3.940 3.960 0.000 0.000 0.205 5 G HA3 -0.020 3.940 3.960 0.000 0.000 0.205 5 G C -1.014 174.015 174.900 0.216 0.000 1.270 5 G CA -0.391 44.901 45.100 0.321 0.000 0.974 5 G HN 0.990 nan 8.290 nan 0.000 0.542 6 R N -2.760 117.917 120.500 0.295 0.000 2.766 6 R HA 0.762 5.102 4.340 0.000 0.000 0.270 6 R C 0.843 177.228 176.300 0.141 0.000 1.035 6 R CA -0.019 56.106 56.100 0.041 0.000 0.911 6 R CB 0.821 30.944 30.300 -0.295 0.000 1.243 6 R HN 1.048 nan 8.270 nan 0.000 0.460 7 T N -3.431 111.141 114.554 0.029 0.000 3.107 7 T HA 0.163 4.513 4.350 0.000 0.000 0.249 7 T C 0.450 175.208 174.700 0.096 0.000 1.096 7 T CA -0.095 62.061 62.100 0.094 0.000 1.012 7 T CB -0.310 68.590 68.868 0.053 0.000 0.977 7 T HN 0.474 nan 8.240 nan 0.000 0.527 8 C N 0.928 120.201 119.300 -0.045 0.000 2.642 8 C HA 0.744 5.204 4.460 0.000 0.000 0.344 8 C C -2.157 172.711 174.990 -0.203 0.000 1.110 8 C CA -1.307 57.705 59.018 -0.010 0.000 1.298 8 C CB 0.003 27.727 27.740 -0.027 0.000 1.827 8 C HN 0.618 nan 8.230 nan 0.000 0.467 9 W N 3.884 125.201 121.300 0.028 0.000 2.915 9 W HA 0.700 5.361 4.660 0.000 0.000 0.337 9 W C -0.258 176.272 176.519 0.019 0.000 1.102 9 W CA -0.259 57.098 57.345 0.021 0.000 1.224 9 W CB 2.044 31.520 29.460 0.027 0.000 1.416 9 W HN 0.979 nan 8.180 nan 0.000 0.503 10 A N 3.374 126.323 122.820 0.215 0.000 2.371 10 A HA 0.871 5.191 4.320 0.000 0.000 0.311 10 A C -1.304 176.336 177.584 0.093 0.000 1.068 10 A CA -0.738 51.364 52.037 0.109 0.000 0.744 10 A CB 0.768 19.774 19.000 0.009 0.000 1.239 10 A HN 0.619 nan 8.150 nan 0.000 0.435 11 I N 2.852 123.447 120.570 0.041 0.000 2.390 11 I HA 0.298 4.468 4.170 0.000 0.000 0.283 11 I C 1.216 177.260 176.117 -0.122 0.000 1.016 11 I CA -0.469 60.798 61.300 -0.055 0.000 1.151 11 I CB 1.813 39.743 38.000 -0.118 0.000 1.293 11 I HN 0.796 nan 8.210 nan 0.000 0.458 12 A N 4.435 127.188 122.820 -0.111 0.000 2.172 12 A HA -0.052 4.268 4.320 0.000 0.000 0.216 12 A C 0.871 178.349 177.584 -0.176 0.000 1.154 12 A CA 1.214 53.177 52.037 -0.125 0.000 0.701 12 A CB -0.191 18.757 19.000 -0.087 0.000 0.789 12 A HN 0.679 nan 8.150 nan 0.000 0.465 13 E N -1.074 118.980 120.200 -0.244 0.000 2.238 13 E HA 0.606 4.956 4.350 0.000 0.000 0.267 13 E C -0.437 175.839 176.600 -0.540 0.000 0.887 13 E CA -0.077 56.145 56.400 -0.296 0.000 0.769 13 E CB 1.676 31.286 29.700 -0.151 0.000 1.187 13 E HN 0.333 nan 8.360 nan 0.000 0.416 14 G N 2.192 110.520 108.800 -0.787 0.000 2.733 14 G HA2 0.495 4.455 3.960 0.000 0.000 0.297 14 G HA3 0.495 4.455 3.960 0.000 0.000 0.297 14 G C -2.239 171.923 174.900 -1.229 0.000 1.452 14 G CA -0.625 43.622 45.100 -1.422 0.000 0.940 14 G HN 0.428 nan 8.290 nan 0.000 0.547 15 Y N 1.754 121.631 120.300 -0.705 0.000 2.314 15 Y HA 0.539 5.089 4.550 -0.000 0.000 0.317 15 Y C -1.356 174.568 175.900 0.041 0.000 1.234 15 Y CA -0.972 57.023 58.100 -0.175 0.000 1.111 15 Y CB 1.266 39.648 38.460 -0.131 0.000 1.283 15 Y HN 0.572 nan 8.280 nan 0.000 0.418 16 I N 9.318 129.704 120.570 -0.307 0.000 2.328 16 I HA 0.389 4.559 4.170 0.000 0.000 0.287 16 I C -2.081 173.684 176.117 -0.587 0.000 1.012 16 I CA -2.028 59.050 61.300 -0.370 0.000 1.195 16 I CB 1.144 38.852 38.000 -0.487 0.000 1.350 16 I HN 0.391 nan 8.210 nan 0.000 0.464 31 E N 2.601 122.923 120.200 0.202 0.000 2.059 31 E HA 0.130 4.480 4.350 0.000 0.000 0.262 31 E C -0.554 176.222 176.600 0.292 0.000 1.230 31 E CA 0.403 56.992 56.400 0.314 0.000 0.951 31 E CB 0.113 30.084 29.700 0.453 0.000 1.038 31 E HN 0.362 nan 8.360 nan 0.000 0.425 32 T N 1.679 116.324 114.554 0.152 0.000 2.879 32 T HA 0.315 4.665 4.350 0.000 0.000 0.290 32 T C -0.121 174.543 174.700 -0.060 0.000 0.993 32 T CA -0.614 61.469 62.100 -0.030 0.000 0.975 32 T CB 1.636 70.482 68.868 -0.037 0.000 0.981 32 T HN 0.002 nan 8.240 nan 0.000 0.439 33 V N 2.750 122.512 119.914 -0.254 0.000 2.385 33 V HA 0.277 4.397 4.120 0.000 0.000 0.269 33 V C 0.349 176.297 176.094 -0.244 0.000 1.043 33 V CA -0.858 61.318 62.300 -0.206 0.000 0.906 33 V CB 0.341 31.977 31.823 -0.312 0.000 0.995 33 V HN 1.039 nan 8.190 nan 0.000 0.467 34 C N 6.725 125.851 119.300 -0.290 0.000 2.350 34 C HA 0.668 5.128 4.460 0.000 0.000 0.348 34 C C 0.230 175.069 174.990 -0.251 0.000 1.260 34 C CA -0.667 58.131 59.018 -0.367 0.000 1.966 34 C CB -0.367 27.013 27.740 -0.601 0.000 2.380 34 C HN 0.719 nan 8.230 nan 0.000 0.535 35 I N 3.621 124.096 120.570 -0.157 0.000 2.498 35 I HA 0.444 4.614 4.170 0.000 0.000 0.290 35 I C -0.720 175.348 176.117 -0.081 0.000 1.032 35 I CA -0.558 60.649 61.300 -0.155 0.000 1.073 35 I CB 1.636 39.567 38.000 -0.115 0.000 1.251 35 I HN 0.389 nan 8.210 nan 0.000 0.426 36 L N 6.575 127.742 121.223 -0.095 0.000 2.341 36 L HA 0.479 4.819 4.340 0.000 0.000 0.278 36 L C -0.651 176.209 176.870 -0.017 0.000 1.005 36 L CA -0.020 54.797 54.840 -0.039 0.000 0.818 36 L CB 1.503 43.541 42.059 -0.035 0.000 1.259 36 L HN 0.649 nan 8.230 nan 0.000 0.418 37 N N 3.801 122.504 118.700 0.006 0.000 2.564 37 N HA 0.452 5.192 4.740 0.000 0.000 0.248 37 N C 0.152 175.677 175.510 0.025 0.000 0.986 37 N CA 0.143 53.209 53.050 0.025 0.000 0.921 37 N CB 1.537 40.044 38.487 0.034 0.000 1.136 37 N HN 0.859 nan 8.380 nan 0.000 0.509 38 A N 2.638 125.476 122.820 0.030 0.000 2.218 38 A HA 0.257 4.577 4.320 0.000 0.000 0.209 38 A C 1.042 178.643 177.584 0.028 0.000 1.168 38 A CA 0.087 52.140 52.037 0.026 0.000 0.804 38 A CB -0.022 18.995 19.000 0.029 0.000 0.834 38 A HN 0.621 nan 8.150 nan 0.000 0.482 39 G N -1.286 107.534 108.800 0.033 0.000 2.557 39 G HA2 0.384 4.344 3.960 0.000 0.000 0.292 39 G HA3 0.384 4.344 3.960 0.000 0.000 0.292 39 G C -0.248 174.668 174.900 0.027 0.000 1.237 39 G CA -0.186 44.933 45.100 0.031 0.000 0.978 39 G HN 0.080 nan 8.290 nan 0.000 0.498 40 D N -1.103 119.312 120.400 0.024 0.000 2.339 40 D HA 0.076 4.716 4.640 0.000 0.000 0.217 40 D C 0.510 176.824 176.300 0.023 0.000 1.050 40 D CA 0.480 54.493 54.000 0.021 0.000 0.856 40 D CB 0.667 41.476 40.800 0.016 0.000 0.922 40 D HN 0.543 nan 8.370 nan 0.000 0.518 41 E N 1.164 121.380 120.200 0.027 0.000 2.210 41 E HA 0.148 4.498 4.350 0.000 0.000 0.266 41 E C -0.935 175.696 176.600 0.051 0.000 0.883 41 E CA -0.793 55.624 56.400 0.029 0.000 0.761 41 E CB 1.400 31.105 29.700 0.009 0.000 1.156 41 E HN -0.246 nan 8.360 nan 0.000 0.412 42 D N 1.922 122.370 120.400 0.079 0.000 2.478 42 D HA 0.120 4.760 4.640 0.000 0.000 0.234 42 D C -0.649 175.766 176.300 0.193 0.000 1.154 42 D CA 0.551 54.634 54.000 0.138 0.000 0.874 42 D CB 0.947 41.881 40.800 0.224 0.000 1.198 42 D HN 0.456 nan 8.370 nan 0.000 0.455 43 A N 2.475 125.417 122.820 0.204 0.000 2.271 43 A HA 0.361 4.681 4.320 0.000 0.000 0.317 43 A C -0.893 176.885 177.584 0.324 0.000 1.245 43 A CA -0.685 51.479 52.037 0.212 0.000 0.857 43 A CB 0.327 19.398 19.000 0.120 0.000 1.175 43 A HN 0.473 nan 8.150 nan 0.000 0.512 44 H N 1.729 120.820 119.070 0.036 0.000 2.741 44 H HA 0.427 4.983 4.556 0.000 0.000 0.282 44 H C -0.240 175.117 175.328 0.048 0.000 1.122 44 H CA -0.504 55.566 56.048 0.037 0.000 1.293 44 H CB 0.542 30.323 29.762 0.033 0.000 1.415 44 H HN 0.284 nan 8.280 nan 0.000 0.472 45 V N 3.802 123.790 119.914 0.124 0.000 2.532 45 V HA 0.267 4.387 4.120 0.000 0.000 0.295 45 V C 0.293 176.449 176.094 0.104 0.000 1.041 45 V CA -0.669 61.695 62.300 0.107 0.000 0.926 45 V CB 1.701 33.567 31.823 0.072 0.000 0.992 45 V HN 0.736 nan 8.190 nan 0.000 0.457 46 E N 4.469 124.741 120.200 0.120 0.000 2.224 46 E HA 0.541 4.891 4.350 0.000 0.000 0.265 46 E C -1.289 175.403 176.600 0.154 0.000 0.878 46 E CA -0.507 55.971 56.400 0.130 0.000 0.759 46 E CB 2.626 32.396 29.700 0.116 0.000 1.164 46 E HN 0.509 nan 8.360 nan 0.000 0.414 47 I N 2.080 122.763 120.570 0.188 0.000 2.392 47 I HA 0.290 4.460 4.170 0.000 0.000 0.295 47 I C -0.082 176.192 176.117 0.263 0.000 0.985 47 I CA -0.472 60.950 61.300 0.204 0.000 1.221 47 I CB 1.813 39.901 38.000 0.147 0.000 1.366 47 I HN 0.350 nan 8.210 nan 0.000 0.467 48 T N 6.256 120.944 114.554 0.222 0.000 2.823 48 T HA 0.549 4.899 4.350 0.000 0.000 0.279 48 T C -0.209 174.548 174.700 0.095 0.000 0.998 48 T CA -0.451 61.738 62.100 0.149 0.000 0.994 48 T CB 1.612 70.537 68.868 0.096 0.000 0.960 48 T HN 0.186 nan 8.240 nan 0.000 0.448 49 I N 3.265 123.804 120.570 -0.052 0.000 2.378 49 I HA 0.391 4.561 4.170 0.000 0.000 0.291 49 I C -0.834 175.030 176.117 -0.421 0.000 0.992 49 I CA -0.845 60.349 61.300 -0.177 0.000 1.154 49 I CB 1.121 38.949 38.000 -0.286 0.000 1.315 49 I HN 0.633 nan 8.210 nan 0.000 0.448 50 Y N 5.620 125.746 120.300 -0.290 0.000 2.446 50 Y HA 0.544 5.094 4.550 -0.000 0.000 0.338 50 Y C -0.342 175.308 175.900 -0.416 0.000 1.055 50 Y CA -0.352 57.620 58.100 -0.213 0.000 1.101 50 Y CB 1.670 40.092 38.460 -0.065 0.000 1.221 50 Y HN 0.348 nan 8.280 nan 0.000 0.460 51 Y N -1.143 119.280 120.300 0.205 0.000 2.662 51 Y HA 0.263 4.813 4.550 -0.000 0.000 0.335 51 Y C 1.073 177.053 175.900 0.134 0.000 1.066 51 Y CA -0.884 57.311 58.100 0.158 0.000 1.116 51 Y CB 1.718 40.237 38.460 0.099 0.000 1.308 51 Y HN 0.531 nan 8.280 nan 0.000 0.502 52 S N -1.254 114.615 115.700 0.282 0.000 2.527 52 S HA -0.030 4.440 4.470 0.000 0.000 0.222 52 S C 0.189 174.873 174.600 0.140 0.000 0.985 52 S CA 1.032 59.333 58.200 0.168 0.000 0.921 52 S CB -0.255 63.022 63.200 0.130 0.000 0.772 52 S HN 0.775 nan 8.310 nan 0.000 0.529 53 D N 0.065 120.558 120.400 0.155 0.000 2.567 53 D HA 0.193 4.833 4.640 0.000 0.000 0.268 53 D C -0.176 176.168 176.300 0.074 0.000 1.448 53 D CA -0.404 53.653 54.000 0.094 0.000 0.811 53 D CB -0.314 40.524 40.800 0.065 0.000 1.192 53 D HN 0.635 nan 8.370 nan 0.000 0.488 54 K N -0.923 119.544 120.400 0.111 0.000 2.575 54 K HA 0.431 4.751 4.320 0.000 0.000 0.279 54 K C -0.729 175.948 176.600 0.128 0.000 0.969 54 K CA -0.886 55.446 56.287 0.074 0.000 0.868 54 K CB 1.563 34.055 32.500 -0.013 0.000 1.457 54 K HN -0.301 nan 8.250 nan 0.000 0.426 55 E N 2.037 122.286 120.200 0.081 0.000 2.436 55 E HA 0.093 4.443 4.350 0.000 0.000 0.262 55 E C -1.952 174.692 176.600 0.074 0.000 1.063 55 E CA -1.157 55.285 56.400 0.070 0.000 0.944 55 E CB 0.051 29.771 29.700 0.033 0.000 0.950 55 E HN 0.463 nan 8.360 nan 0.000 0.444 56 P HA 0.074 nan 4.420 nan 0.000 0.272 56 P C -0.485 176.765 177.300 -0.084 0.000 1.240 56 P CA -0.173 62.786 63.100 -0.234 0.000 0.791 56 P CB 0.602 31.838 31.700 -0.774 0.000 0.978 57 V N 0.496 120.398 119.914 -0.020 0.000 2.495 57 V HA 0.841 4.961 4.120 0.000 0.000 0.298 57 V C 0.675 176.803 176.094 0.057 0.000 1.031 57 V CA 0.233 62.561 62.300 0.047 0.000 0.871 57 V CB 1.032 32.968 31.823 0.187 0.000 0.988 57 V HN 1.118 nan 8.190 nan 0.000 0.432 58 G N 4.881 113.636 108.800 -0.074 0.000 2.343 58 G HA2 0.379 4.339 3.960 0.000 0.000 0.289 58 G HA3 0.379 4.339 3.960 0.000 0.000 0.289 58 G C -3.358 171.481 174.900 -0.103 0.000 1.295 58 G CA -0.598 44.442 45.100 -0.100 0.000 0.869 58 G HN 0.603 nan 8.290 nan 0.000 0.522 59 P HA 0.492 nan 4.420 nan 0.000 0.280 59 P C -1.436 175.839 177.300 -0.042 0.000 1.244 59 P CA -0.163 62.949 63.100 0.020 0.000 0.784 59 P CB 0.553 32.282 31.700 0.048 0.000 0.913 60 Y N 1.652 121.964 120.300 0.021 0.000 2.365 60 Y HA 0.305 4.855 4.550 -0.000 0.000 0.340 60 Y C 1.440 177.352 175.900 0.019 0.000 1.016 60 Y CA -0.064 58.047 58.100 0.019 0.000 1.196 60 Y CB 0.886 39.362 38.460 0.027 0.000 1.167 60 Y HN 0.112 nan 8.280 nan 0.000 0.509 61 R N 4.445 125.022 120.500 0.127 0.000 2.474 61 R HA 0.795 5.135 4.340 0.000 0.000 0.295 61 R C -1.328 174.999 176.300 0.046 0.000 0.980 61 R CA -0.979 55.164 56.100 0.072 0.000 0.934 61 R CB 1.259 31.577 30.300 0.031 0.000 1.101 61 R HN 0.683 nan 8.270 nan 0.000 0.469 62 L N -2.117 119.116 121.223 0.018 0.000 2.622 62 L HA 0.583 4.923 4.340 0.000 0.000 0.258 62 L C -0.855 175.983 176.870 -0.052 0.000 0.996 62 L CA -0.792 54.037 54.840 -0.018 0.000 0.858 62 L CB 2.237 44.293 42.059 -0.005 0.000 1.449 62 L HN 0.307 nan 8.230 nan 0.000 0.411 63 T N 1.085 115.588 114.554 -0.084 0.000 2.823 63 T HA 0.713 5.063 4.350 0.000 0.000 0.279 63 T C -0.681 173.996 174.700 -0.039 0.000 0.998 63 T CA -0.472 61.564 62.100 -0.106 0.000 0.994 63 T CB 1.755 70.501 68.868 -0.205 0.000 0.960 63 T HN 0.506 nan 8.240 nan 0.000 0.448 64 V N 6.455 126.369 119.914 0.001 0.000 2.326 64 V HA 0.329 4.449 4.120 0.000 0.000 0.281 64 V C -2.266 173.845 176.094 0.028 0.000 1.015 64 V CA -2.178 60.127 62.300 0.009 0.000 0.823 64 V CB 1.018 32.848 31.823 0.012 0.000 1.009 64 V HN 0.681 nan 8.190 nan 0.000 0.436 65 P HA 0.151 nan 4.420 nan 0.000 0.270 65 P C -0.015 177.304 177.300 0.032 0.000 1.223 65 P CA -0.075 63.042 63.100 0.029 0.000 0.785 65 P CB 0.530 32.237 31.700 0.012 0.000 0.923 66 A N 2.883 125.725 122.820 0.038 0.000 2.580 66 A HA -0.055 4.265 4.320 0.000 0.000 0.244 66 A C 0.606 178.203 177.584 0.021 0.000 1.045 66 A CA 0.315 52.371 52.037 0.032 0.000 0.761 66 A CB -1.024 17.994 19.000 0.030 0.000 0.962 66 A HN 0.677 nan 8.150 nan 0.000 0.512 67 R N 0.049 120.561 120.500 0.020 0.000 3.423 67 R HA -0.138 4.202 4.340 0.000 0.000 0.271 67 R C -0.372 175.933 176.300 0.008 0.000 1.093 67 R CA 0.940 57.048 56.100 0.014 0.000 0.730 67 R CB -1.328 28.979 30.300 0.012 0.000 1.190 67 R HN 0.759 nan 8.270 nan 0.000 0.437 68 R N -0.754 119.751 120.500 0.008 0.000 2.836 68 R HA 0.509 4.849 4.340 0.000 0.000 0.269 68 R C -0.055 176.247 176.300 0.002 0.000 1.010 68 R CA -0.711 55.389 56.100 0.000 0.000 0.930 68 R CB 1.773 32.071 30.300 -0.004 0.000 1.218 68 R HN 0.049 nan 8.270 nan 0.000 0.473 69 T N -0.072 114.482 114.554 -0.001 0.000 2.940 69 T HA 0.587 4.937 4.350 0.000 0.000 0.288 69 T C -1.108 173.601 174.700 0.015 0.000 1.033 69 T CA -0.579 61.531 62.100 0.018 0.000 1.033 69 T CB 1.198 70.093 68.868 0.045 0.000 1.079 69 T HN 0.457 nan 8.240 nan 0.000 0.496 70 K N 1.733 122.168 120.400 0.059 0.000 2.535 70 K HA 0.317 4.637 4.320 0.000 0.000 0.251 70 K C -1.416 175.285 176.600 0.169 0.000 0.942 70 K CA -0.644 55.673 56.287 0.050 0.000 0.798 70 K CB 1.085 33.584 32.500 -0.001 0.000 1.267 70 K HN 0.803 nan 8.250 nan 0.000 0.434 71 H N 2.283 121.297 119.070 -0.093 0.000 2.556 71 H HA 0.293 4.849 4.556 0.000 0.000 0.310 71 H C -0.716 174.536 175.328 -0.127 0.000 1.057 71 H CA -1.110 54.871 56.048 -0.111 0.000 1.264 71 H CB 1.620 31.320 29.762 -0.102 0.000 1.404 71 H HN 0.078 nan 8.280 nan 0.000 0.462 72 V N 5.346 125.219 119.914 -0.069 0.000 2.347 72 V HA 0.205 4.325 4.120 0.000 0.000 0.280 72 V C 0.442 176.405 176.094 -0.219 0.000 1.021 72 V CA -0.682 61.528 62.300 -0.150 0.000 0.847 72 V CB 1.122 32.813 31.823 -0.220 0.000 0.990 72 V HN 0.728 nan 8.190 nan 0.000 0.444 73 R N 3.216 123.637 120.500 -0.131 0.000 2.298 73 R HA 0.311 4.651 4.340 0.000 0.000 0.310 73 R C 0.463 176.703 176.300 -0.099 0.000 1.068 73 R CA -0.323 55.730 56.100 -0.079 0.000 0.957 73 R CB 0.668 30.980 30.300 0.020 0.000 1.003 73 R HN 0.613 nan 8.270 nan 0.000 0.454 74 F N 1.516 121.485 119.950 0.031 0.000 2.126 74 F HA -0.293 4.234 4.527 -0.000 0.000 0.299 74 F C 2.334 178.086 175.800 -0.079 0.000 1.096 74 F CA 1.530 59.510 58.000 -0.033 0.000 1.255 74 F CB -0.434 38.615 39.000 0.083 0.000 0.997 74 F HN 0.674 nan 8.300 nan 0.000 0.479 75 N N 0.183 118.967 118.700 0.140 0.000 2.258 75 N HA -0.203 4.537 4.740 0.000 0.000 0.187 75 N C 0.803 176.360 175.510 0.080 0.000 1.012 75 N CA 1.449 54.541 53.050 0.070 0.000 0.870 75 N CB -0.142 38.392 38.487 0.078 0.000 0.977 75 N HN 0.225 nan 8.380 nan 0.000 0.434 76 D N 0.162 120.595 120.400 0.055 0.000 2.349 76 D HA 0.049 4.689 4.640 0.000 0.000 0.215 76 D C -0.128 176.199 176.300 0.045 0.000 1.016 76 D CA 0.033 54.059 54.000 0.043 0.000 0.870 76 D CB 0.120 40.931 40.800 0.018 0.000 0.917 76 D HN 0.150 nan 8.370 nan 0.000 0.524 77 L N 2.102 123.344 121.223 0.032 0.000 2.367 77 L HA 0.193 4.533 4.340 0.000 0.000 0.275 77 L C 1.373 178.353 176.870 0.184 0.000 1.129 77 L CA 0.349 55.227 54.840 0.063 0.000 0.839 77 L CB 0.468 42.416 42.059 -0.185 0.000 1.133 77 L HN 0.113 nan 8.230 nan 0.000 0.453 78 N N 0.191 119.051 118.700 0.267 0.000 1.952 78 N HA 0.030 4.770 4.740 0.000 0.000 0.231 78 N C -0.580 175.006 175.510 0.127 0.000 1.378 78 N CA -0.300 52.868 53.050 0.197 0.000 0.828 78 N CB 0.911 39.461 38.487 0.105 0.000 1.097 78 N HN 0.449 nan 8.380 nan 0.000 0.476 79 D N 2.598 123.059 120.400 0.100 0.000 2.414 79 D HA 0.307 4.947 4.640 0.000 0.000 0.232 79 D C -1.818 174.265 176.300 -0.362 0.000 1.070 79 D CA -1.949 52.010 54.000 -0.069 0.000 0.839 79 D CB 2.243 43.028 40.800 -0.025 0.000 1.079 79 D HN -0.004 nan 8.370 nan 0.000 0.521 80 P HA 0.242 nan 4.420 nan 0.000 0.245 80 P C -0.475 176.725 177.300 -0.167 0.000 1.203 80 P CA 0.100 63.014 63.100 -0.309 0.000 0.792 80 P CB 0.681 32.192 31.700 -0.314 0.000 0.997 81 A N -0.459 122.298 122.820 -0.105 0.000 2.594 81 A HA 0.619 4.939 4.320 0.000 0.000 0.296 81 A C -3.192 174.503 177.584 0.185 0.000 1.056 81 A CA -1.384 50.676 52.037 0.039 0.000 0.693 81 A CB 0.437 19.447 19.000 0.017 0.000 1.278 81 A HN -0.244 nan 8.150 nan 0.000 0.408 82 P HA 0.354 nan 4.420 nan 0.000 0.270 82 P C -0.617 176.757 177.300 0.124 0.000 1.223 82 P CA 0.059 63.243 63.100 0.140 0.000 0.785 82 P CB 0.328 32.087 31.700 0.098 0.000 0.923 83 I N 3.527 124.137 120.570 0.066 0.000 2.352 83 I HA 0.198 4.368 4.170 0.000 0.000 0.290 83 I C -1.668 174.485 176.117 0.060 0.000 1.036 83 I CA -2.224 59.063 61.300 -0.022 0.000 1.336 83 I CB 0.567 38.363 38.000 -0.339 0.000 1.407 83 I HN 0.207 nan 8.210 nan 0.000 0.497 84 P HA 0.024 nan 4.420 nan 0.000 0.267 84 P C -0.538 176.868 177.300 0.176 0.000 1.200 84 P CA 0.333 63.503 63.100 0.117 0.000 0.772 84 P CB 0.459 32.171 31.700 0.021 0.000 0.855 85 H N 0.179 119.224 119.070 -0.043 0.000 2.509 85 H HA 0.038 4.594 4.556 0.000 0.000 0.359 85 H C 0.466 175.718 175.328 -0.125 0.000 1.253 85 H CA -0.443 55.547 56.048 -0.097 0.000 1.373 85 H CB 0.399 30.111 29.762 -0.084 0.000 1.555 85 H HN 0.456 nan 8.280 nan 0.000 0.586 86 D N 0.303 120.588 120.400 -0.192 0.000 2.811 86 D HA -0.157 4.483 4.640 0.000 0.000 0.231 86 D C -1.050 175.291 176.300 0.069 0.000 1.157 86 D CA 1.033 54.940 54.000 -0.155 0.000 0.716 86 D CB -1.044 39.800 40.800 0.072 0.000 1.077 86 D HN 0.493 nan 8.370 nan 0.000 0.428 87 T N 0.925 115.493 114.554 0.023 0.000 2.879 87 T HA 0.295 4.645 4.350 0.000 0.000 0.290 87 T C -0.721 174.231 174.700 0.419 0.000 0.993 87 T CA -0.944 61.312 62.100 0.260 0.000 0.975 87 T CB 1.612 70.623 68.868 0.239 0.000 0.981 87 T HN -0.066 nan 8.240 nan 0.000 0.439 88 D N 3.082 123.721 120.400 0.399 0.000 2.389 88 D HA 0.474 5.114 4.640 0.000 0.000 0.247 88 D C -0.049 176.419 176.300 0.280 0.000 1.128 88 D CA 0.324 54.474 54.000 0.250 0.000 0.884 88 D CB 0.555 41.436 40.800 0.135 0.000 1.194 88 D HN 0.499 nan 8.370 nan 0.000 0.441 89 F N -0.626 119.311 119.950 -0.021 0.000 2.754 89 F HA 0.813 5.340 4.527 -0.000 0.000 0.320 89 F C -1.403 174.268 175.800 -0.215 0.000 1.156 89 F CA -1.270 56.609 58.000 -0.201 0.000 0.950 89 F CB 0.990 39.732 39.000 -0.430 0.000 1.388 89 F HN 0.319 nan 8.300 nan 0.000 0.485 90 A N 0.504 123.328 122.820 0.007 0.000 2.527 90 A HA 0.903 5.223 4.320 0.000 0.000 0.293 90 A C -1.210 176.460 177.584 0.144 0.000 1.117 90 A CA -0.260 51.747 52.037 -0.050 0.000 0.723 90 A CB 1.427 20.392 19.000 -0.057 0.000 1.313 90 A HN 1.566 nan 8.150 nan 0.000 0.411 91 S N -0.642 115.127 115.700 0.115 0.000 2.549 91 S HA 0.764 5.234 4.470 0.000 0.000 0.280 91 S C -1.115 173.615 174.600 0.217 0.000 1.109 91 S CA -0.665 57.675 58.200 0.233 0.000 0.905 91 S CB 1.411 64.783 63.200 0.287 0.000 1.081 91 S HN 1.055 nan 8.310 nan 0.000 0.477 92 V N 2.188 122.278 119.914 0.294 0.000 2.459 92 V HA 0.554 4.674 4.120 0.000 0.000 0.295 92 V C -0.896 175.337 176.094 0.231 0.000 1.029 92 V CA -0.636 61.804 62.300 0.233 0.000 0.874 92 V CB 1.313 33.288 31.823 0.252 0.000 0.985 92 V HN 0.883 nan 8.190 nan 0.000 0.438 93 I N 4.686 125.393 120.570 0.227 0.000 2.382 93 I HA 0.465 4.635 4.170 0.000 0.000 0.286 93 I C -0.046 176.211 176.117 0.233 0.000 1.002 93 I CA 0.018 61.447 61.300 0.215 0.000 1.135 93 I CB 1.544 39.655 38.000 0.186 0.000 1.288 93 I HN 0.587 nan 8.210 nan 0.000 0.448 94 Q N 3.704 123.614 119.800 0.185 0.000 2.348 94 Q HA 0.779 5.119 4.340 0.000 0.000 0.271 94 Q C -0.860 175.232 176.000 0.153 0.000 1.067 94 Q CA -0.864 55.038 55.803 0.164 0.000 0.839 94 Q CB 2.786 31.601 28.738 0.128 0.000 1.354 94 Q HN 0.617 nan 8.270 nan 0.000 0.447 95 S N -0.418 115.368 115.700 0.144 0.000 2.588 95 S HA 0.220 4.690 4.470 0.000 0.000 0.275 95 S C 0.009 174.668 174.600 0.099 0.000 1.130 95 S CA -0.610 57.669 58.200 0.133 0.000 0.855 95 S CB 0.950 64.242 63.200 0.153 0.000 1.116 95 S HN 0.860 nan 8.310 nan 0.000 0.472 96 N N 0.962 119.711 118.700 0.082 0.000 2.331 96 N HA -0.002 4.738 4.740 0.000 0.000 0.180 96 N C 0.527 176.057 175.510 0.032 0.000 1.019 96 N CA 0.948 54.019 53.050 0.036 0.000 0.881 96 N CB -0.156 38.318 38.487 -0.022 0.000 0.972 96 N HN 0.401 nan 8.380 nan 0.000 0.435 97 V N -4.298 115.649 119.914 0.056 0.000 3.001 97 V HA 0.613 4.733 4.120 0.000 0.000 0.314 97 V C -2.948 173.200 176.094 0.090 0.000 1.099 97 V CA -2.995 59.338 62.300 0.055 0.000 0.989 97 V CB 1.698 33.547 31.823 0.044 0.000 1.040 97 V HN -0.197 nan 8.190 nan 0.000 0.434 98 P HA 0.416 nan 4.420 nan 0.000 0.265 98 P C -0.523 176.872 177.300 0.158 0.000 1.193 98 P CA 0.358 63.538 63.100 0.133 0.000 0.765 98 P CB 0.210 31.971 31.700 0.102 0.000 0.823 99 I N -0.985 119.735 120.570 0.251 0.000 3.095 99 I HA 0.652 4.822 4.170 0.000 0.000 0.310 99 I C -1.188 175.057 176.117 0.213 0.000 1.196 99 I CA -1.490 59.910 61.300 0.167 0.000 0.985 99 I CB 2.330 40.384 38.000 0.089 0.000 1.250 99 I HN -0.110 nan 8.210 nan 0.000 0.446 100 V N 3.721 123.608 119.914 -0.045 0.000 2.459 100 V HA 0.573 4.693 4.120 0.000 0.000 0.295 100 V C -0.183 175.507 176.094 -0.674 0.000 1.029 100 V CA -0.603 61.530 62.300 -0.277 0.000 0.874 100 V CB 1.695 33.459 31.823 -0.098 0.000 0.985 100 V HN 0.542 nan 8.190 nan 0.000 0.438 101 V N 4.872 123.927 119.914 -1.431 0.000 2.588 101 V HA 0.582 4.702 4.120 0.000 0.000 0.304 101 V C -0.449 175.207 176.094 -0.731 0.000 1.042 101 V CA -0.468 61.194 62.300 -1.063 0.000 0.877 101 V CB 1.797 32.885 31.823 -1.225 0.000 0.996 101 V HN 0.962 nan 8.190 nan 0.000 0.425 102 Q N 3.049 122.627 119.800 -0.370 0.000 2.359 102 Q HA 0.458 4.798 4.340 0.000 0.000 0.274 102 Q C -1.659 174.299 176.000 -0.070 0.000 1.074 102 Q CA -0.703 54.989 55.803 -0.186 0.000 0.810 102 Q CB 2.328 30.966 28.738 -0.166 0.000 1.342 102 Q HN 0.944 nan 8.270 nan 0.000 0.427 103 H N 2.209 121.225 119.070 -0.090 0.000 2.481 103 H HA 0.578 5.134 4.556 0.000 0.000 0.333 103 H C -1.355 173.955 175.328 -0.031 0.000 1.066 103 H CA -0.164 55.862 56.048 -0.037 0.000 1.209 103 H CB 1.882 31.664 29.762 0.032 0.000 1.445 103 H HN 0.719 nan 8.280 nan 0.000 0.488 104 T N 0.000 114.310 114.554 -0.407 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 61.839 62.100 -0.435 0.000 1.349 104 T CB 0.000 68.754 68.868 -0.191 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658