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 2ii9_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLSIGRTCWA IAEGYIPPXX XXXXXXXXXX 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 0.000 174.605 174.600 0.009 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 L N 4.433 125.662 121.223 0.010 0.000 2.369 2 L HA 0.607 4.947 4.340 -0.001 0.000 0.279 2 L C 0.169 177.049 176.870 0.017 0.000 1.108 2 L CA 0.761 55.609 54.840 0.013 0.000 0.852 2 L CB 1.013 43.079 42.059 0.012 0.000 1.169 2 L HN 0.583 nan 8.230 nan 0.000 0.452 3 S N 6.520 122.232 115.700 0.020 0.000 2.530 3 S HA 0.670 5.140 4.470 -0.001 0.000 0.322 3 S C -0.707 173.914 174.600 0.035 0.000 1.085 3 S CA -0.607 57.609 58.200 0.026 0.000 1.096 3 S CB 0.236 63.449 63.200 0.022 0.000 0.988 3 S HN 0.609 nan 8.310 nan 0.000 0.466 4 I N 4.509 125.108 120.570 0.049 0.000 2.656 4 I HA 0.696 4.865 4.170 -0.001 0.000 0.292 4 I C 0.136 176.320 176.117 0.112 0.000 1.144 4 I CA 0.320 61.660 61.300 0.068 0.000 1.038 4 I CB 1.505 39.540 38.000 0.058 0.000 1.244 4 I HN 0.927 nan 8.210 nan 0.000 0.420 5 G N 6.846 115.732 108.800 0.145 0.000 2.428 5 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.202 5 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.202 5 G C -1.363 173.640 174.900 0.171 0.000 1.247 5 G CA -0.306 44.956 45.100 0.272 0.000 1.020 5 G HN 0.904 nan 8.290 nan 0.000 0.529 6 R N -2.346 118.297 120.500 0.238 0.000 2.795 6 R HA 0.756 5.095 4.340 -0.001 0.000 0.268 6 R C 0.704 177.075 176.300 0.120 0.000 1.041 6 R CA -0.051 56.050 56.100 0.001 0.000 0.927 6 R CB 0.942 31.040 30.300 -0.337 0.000 1.235 6 R HN 1.074 nan 8.270 nan 0.000 0.463 7 T N -3.520 111.045 114.554 0.018 0.000 3.086 7 T HA 0.194 4.544 4.350 -0.001 0.000 0.250 7 T C 0.338 175.089 174.700 0.086 0.000 1.074 7 T CA -0.225 61.926 62.100 0.086 0.000 0.988 7 T CB -0.354 68.542 68.868 0.047 0.000 0.988 7 T HN 0.458 nan 8.240 nan 0.000 0.530 8 C N 1.137 120.405 119.300 -0.055 0.000 2.607 8 C HA 0.727 5.187 4.460 -0.001 0.000 0.350 8 C C -2.081 172.794 174.990 -0.191 0.000 1.101 8 C CA -1.230 57.773 59.018 -0.026 0.000 1.282 8 C CB -0.111 27.594 27.740 -0.059 0.000 1.825 8 C HN 0.649 nan 8.230 nan 0.000 0.460 9 W N 3.715 125.031 121.300 0.025 0.000 2.936 9 W HA 0.708 5.367 4.660 -0.001 0.000 0.338 9 W C -0.304 176.226 176.519 0.018 0.000 1.121 9 W CA -0.288 57.068 57.345 0.019 0.000 1.209 9 W CB 1.935 31.410 29.460 0.024 0.000 1.420 9 W HN 0.928 nan 8.180 nan 0.000 0.516 10 A N 3.130 126.087 122.820 0.230 0.000 2.374 10 A HA 0.876 5.196 4.320 -0.001 0.000 0.305 10 A C -1.411 176.238 177.584 0.109 0.000 1.053 10 A CA -0.714 51.392 52.037 0.115 0.000 0.726 10 A CB 0.766 19.772 19.000 0.010 0.000 1.229 10 A HN 0.609 nan 8.150 nan 0.000 0.431 11 I N 2.714 123.320 120.570 0.061 0.000 2.420 11 I HA 0.337 4.506 4.170 -0.001 0.000 0.282 11 I C 1.156 177.225 176.117 -0.080 0.000 1.019 11 I CA -0.468 60.829 61.300 -0.005 0.000 1.130 11 I CB 1.931 39.898 38.000 -0.056 0.000 1.262 11 I HN 0.779 nan 8.210 nan 0.000 0.454 12 A N 4.282 127.059 122.820 -0.072 0.000 2.168 12 A HA -0.017 4.303 4.320 -0.001 0.000 0.215 12 A C 0.907 178.406 177.584 -0.141 0.000 1.152 12 A CA 0.968 52.947 52.037 -0.096 0.000 0.716 12 A CB -0.165 18.797 19.000 -0.065 0.000 0.794 12 A HN 0.694 nan 8.150 nan 0.000 0.465 13 E N -1.093 118.997 120.200 -0.183 0.000 2.222 13 E HA 0.601 4.950 4.350 -0.001 0.000 0.267 13 E C -0.239 176.036 176.600 -0.541 0.000 0.963 13 E CA 0.093 56.341 56.400 -0.253 0.000 0.837 13 E CB 1.600 31.248 29.700 -0.088 0.000 1.183 13 E HN 0.377 nan 8.360 nan 0.000 0.403 14 G N 1.488 109.850 108.800 -0.729 0.000 2.503 14 G HA2 0.415 4.375 3.960 -0.001 0.000 0.305 14 G HA3 0.415 4.375 3.960 -0.001 0.000 0.305 14 G C -2.297 171.938 174.900 -1.108 0.000 1.575 14 G CA -0.619 43.573 45.100 -1.513 0.000 0.890 14 G HN 0.431 nan 8.290 nan 0.000 0.612 15 Y N 2.024 121.926 120.300 -0.664 0.000 2.314 15 Y HA 0.562 5.112 4.550 -0.001 0.000 0.317 15 Y C -1.283 174.661 175.900 0.073 0.000 1.234 15 Y CA -0.958 57.059 58.100 -0.137 0.000 1.111 15 Y CB 1.200 39.598 38.460 -0.104 0.000 1.283 15 Y HN 0.605 nan 8.280 nan 0.000 0.418 16 I N 8.990 129.363 120.570 -0.329 0.000 2.321 16 I HA 0.418 4.587 4.170 -0.001 0.000 0.291 16 I C -2.295 173.447 176.117 -0.624 0.000 0.998 16 I CA -2.147 58.939 61.300 -0.357 0.000 1.227 16 I CB 1.418 39.186 38.000 -0.387 0.000 1.368 16 I HN 0.415 nan 8.210 nan 0.000 0.466 17 P HA 0.192 nan 4.420 nan 0.000 0.275 17 P C -2.348 174.966 177.300 0.023 0.000 1.228 17 P CA -1.114 61.971 63.100 -0.023 0.000 0.786 17 P CB -0.236 31.556 31.700 0.153 0.000 0.927 32 T N 1.712 116.370 114.554 0.172 0.000 2.841 32 T HA 0.602 4.951 4.350 -0.001 0.000 0.285 32 T C -1.126 173.490 174.700 -0.140 0.000 0.991 32 T CA -0.312 61.747 62.100 -0.068 0.000 0.966 32 T CB 1.895 70.718 68.868 -0.074 0.000 0.962 32 T HN 0.027 nan 8.240 nan 0.000 0.438 33 V N 3.238 122.922 119.914 -0.382 0.000 2.540 33 V HA 0.435 4.555 4.120 -0.001 0.000 0.302 33 V C -0.293 175.583 176.094 -0.363 0.000 1.035 33 V CA -0.772 61.333 62.300 -0.325 0.000 0.873 33 V CB 1.653 33.227 31.823 -0.416 0.000 0.992 33 V HN 1.018 nan 8.190 nan 0.000 0.428 34 C N 6.470 125.563 119.300 -0.347 0.000 2.303 34 C HA 0.669 5.129 4.460 -0.001 0.000 0.326 34 C C 0.040 174.890 174.990 -0.232 0.000 1.285 34 C CA -0.746 58.070 59.018 -0.337 0.000 1.675 34 C CB -0.097 27.424 27.740 -0.366 0.000 2.289 34 C HN 0.678 nan 8.230 nan 0.000 0.512 35 I N 4.077 124.553 120.570 -0.156 0.000 2.436 35 I HA 0.388 4.558 4.170 -0.001 0.000 0.289 35 I C -0.616 175.442 176.117 -0.097 0.000 1.010 35 I CA -0.534 60.667 61.300 -0.165 0.000 1.098 35 I CB 1.546 39.465 38.000 -0.135 0.000 1.266 35 I HN 0.390 nan 8.210 nan 0.000 0.434 36 L N 6.958 128.118 121.223 -0.106 0.000 2.296 36 L HA 0.500 4.839 4.340 -0.001 0.000 0.286 36 L C -0.532 176.317 176.870 -0.035 0.000 1.023 36 L CA -0.041 54.767 54.840 -0.053 0.000 0.812 36 L CB 1.159 43.192 42.059 -0.044 0.000 1.223 36 L HN 0.502 nan 8.230 nan 0.000 0.421 37 N N 3.949 122.636 118.700 -0.022 0.000 2.699 37 N HA 0.409 5.149 4.740 -0.001 0.000 0.232 37 N C 0.310 175.817 175.510 -0.005 0.000 1.027 37 N CA 0.229 53.273 53.050 -0.010 0.000 0.920 37 N CB 1.471 39.946 38.487 -0.020 0.000 1.148 37 N HN 0.754 nan 8.380 nan 0.000 0.509 38 A N 1.964 124.787 122.820 0.005 0.000 2.238 38 A HA 0.312 4.631 4.320 -0.001 0.000 0.208 38 A C 1.088 178.676 177.584 0.006 0.000 1.177 38 A CA 0.363 52.404 52.037 0.006 0.000 0.804 38 A CB -0.392 18.616 19.000 0.013 0.000 0.823 38 A HN 0.567 nan 8.150 nan 0.000 0.482 39 G N -1.505 107.298 108.800 0.005 0.000 2.535 39 G HA2 0.405 4.364 3.960 -0.001 0.000 0.303 39 G HA3 0.405 4.364 3.960 -0.001 0.000 0.303 39 G C -0.279 174.618 174.900 -0.004 0.000 1.237 39 G CA -0.227 44.876 45.100 0.004 0.000 0.986 39 G HN 0.081 nan 8.290 nan 0.000 0.494 40 D N -1.059 119.339 120.400 -0.003 0.000 2.339 40 D HA 0.082 4.721 4.640 -0.001 0.000 0.217 40 D C 0.481 176.775 176.300 -0.010 0.000 1.050 40 D CA 0.424 54.421 54.000 -0.005 0.000 0.856 40 D CB 0.733 41.533 40.800 -0.000 0.000 0.922 40 D HN 0.546 nan 8.370 nan 0.000 0.518 41 E N 1.063 121.252 120.200 -0.018 0.000 2.199 41 E HA 0.155 4.505 4.350 -0.001 0.000 0.269 41 E C -0.947 175.611 176.600 -0.069 0.000 0.899 41 E CA -0.794 55.587 56.400 -0.032 0.000 0.772 41 E CB 1.413 31.098 29.700 -0.025 0.000 1.155 41 E HN -0.258 nan 8.360 nan 0.000 0.408 42 D N 1.961 122.300 120.400 -0.102 0.000 2.472 42 D HA 0.161 4.801 4.640 -0.001 0.000 0.237 42 D C -0.677 175.429 176.300 -0.324 0.000 1.141 42 D CA 0.391 54.283 54.000 -0.180 0.000 0.875 42 D CB 1.144 41.829 40.800 -0.191 0.000 1.192 42 D HN 0.455 nan 8.370 nan 0.000 0.450 43 A N 2.946 125.611 122.820 -0.259 0.000 2.252 43 A HA 0.291 4.610 4.320 -0.001 0.000 0.309 43 A C -0.654 176.777 177.584 -0.255 0.000 1.285 43 A CA -0.565 51.341 52.037 -0.219 0.000 0.900 43 A CB -0.000 18.958 19.000 -0.070 0.000 1.157 43 A HN 0.600 nan 8.150 nan 0.000 0.536 44 H N 1.604 120.695 119.070 0.036 0.000 2.846 44 H HA 0.377 4.933 4.556 -0.001 0.000 0.278 44 H C -0.189 175.169 175.328 0.049 0.000 1.117 44 H CA -0.330 55.740 56.048 0.037 0.000 1.406 44 H CB 0.725 30.506 29.762 0.033 0.000 1.445 44 H HN 0.385 nan 8.280 nan 0.000 0.469 45 V N 3.908 123.906 119.914 0.140 0.000 2.567 45 V HA 0.169 4.289 4.120 -0.001 0.000 0.289 45 V C 0.315 176.484 176.094 0.125 0.000 1.049 45 V CA -0.542 61.825 62.300 0.112 0.000 0.969 45 V CB 1.542 33.409 31.823 0.074 0.000 0.995 45 V HN 0.816 nan 8.190 nan 0.000 0.471 46 E N 3.948 124.225 120.200 0.129 0.000 2.224 46 E HA 0.577 4.927 4.350 -0.001 0.000 0.265 46 E C -1.357 175.340 176.600 0.162 0.000 0.878 46 E CA -0.546 55.937 56.400 0.139 0.000 0.759 46 E CB 2.741 32.511 29.700 0.118 0.000 1.164 46 E HN 0.506 nan 8.360 nan 0.000 0.414 47 I N 1.787 122.478 120.570 0.202 0.000 2.404 47 I HA 0.300 4.469 4.170 -0.001 0.000 0.293 47 I C -0.289 175.991 176.117 0.272 0.000 0.992 47 I CA -0.469 60.964 61.300 0.221 0.000 1.149 47 I CB 2.113 40.228 38.000 0.192 0.000 1.315 47 I HN 0.326 nan 8.210 nan 0.000 0.446 48 T N 6.341 121.033 114.554 0.230 0.000 2.792 48 T HA 0.518 4.867 4.350 -0.001 0.000 0.280 48 T C -0.221 174.547 174.700 0.114 0.000 0.990 48 T CA -0.416 61.782 62.100 0.163 0.000 0.960 48 T CB 1.192 70.133 68.868 0.122 0.000 0.939 48 T HN 0.153 nan 8.240 nan 0.000 0.439 49 I N 3.652 124.218 120.570 -0.007 0.000 2.353 49 I HA 0.382 4.552 4.170 -0.001 0.000 0.293 49 I C -0.457 175.428 176.117 -0.386 0.000 0.992 49 I CA -0.805 60.388 61.300 -0.178 0.000 1.268 49 I CB 0.613 38.416 38.000 -0.328 0.000 1.387 49 I HN 0.643 nan 8.210 nan 0.000 0.478 50 Y N 5.504 125.601 120.300 -0.339 0.000 2.487 50 Y HA 0.546 5.096 4.550 -0.001 0.000 0.337 50 Y C -0.471 175.157 175.900 -0.454 0.000 1.076 50 Y CA -0.406 57.548 58.100 -0.242 0.000 1.115 50 Y CB 1.936 40.346 38.460 -0.083 0.000 1.235 50 Y HN 0.355 nan 8.280 nan 0.000 0.468 51 Y N -1.188 119.233 120.300 0.202 0.000 2.634 51 Y HA 0.207 4.757 4.550 -0.001 0.000 0.340 51 Y C 1.024 176.999 175.900 0.126 0.000 1.058 51 Y CA -0.896 57.290 58.100 0.144 0.000 1.081 51 Y CB 1.880 40.390 38.460 0.083 0.000 1.295 51 Y HN 0.551 nan 8.280 nan 0.000 0.487 52 S N -0.974 114.892 115.700 0.276 0.000 2.461 52 S HA -0.078 4.391 4.470 -0.001 0.000 0.228 52 S C 0.333 175.017 174.600 0.140 0.000 1.005 52 S CA 1.439 59.740 58.200 0.168 0.000 0.942 52 S CB -0.206 63.072 63.200 0.129 0.000 0.776 52 S HN 0.780 nan 8.310 nan 0.000 0.514 53 D N -0.046 120.443 120.400 0.150 0.000 2.615 53 D HA 0.206 4.846 4.640 -0.001 0.000 0.274 53 D C -0.196 176.142 176.300 0.063 0.000 1.512 53 D CA -0.451 53.602 54.000 0.088 0.000 0.803 53 D CB -0.332 40.504 40.800 0.060 0.000 1.182 53 D HN 0.665 nan 8.370 nan 0.000 0.473 54 K N -0.996 119.462 120.400 0.096 0.000 2.579 54 K HA 0.452 4.772 4.320 -0.001 0.000 0.284 54 K C -0.671 175.992 176.600 0.106 0.000 0.990 54 K CA -0.880 55.439 56.287 0.052 0.000 0.880 54 K CB 1.574 34.048 32.500 -0.044 0.000 1.488 54 K HN -0.309 nan 8.250 nan 0.000 0.425 55 E N 1.836 122.071 120.200 0.058 0.000 2.436 55 E HA 0.087 4.436 4.350 -0.001 0.000 0.262 55 E C -2.021 174.609 176.600 0.049 0.000 1.063 55 E CA -1.213 55.215 56.400 0.046 0.000 0.944 55 E CB -0.025 29.683 29.700 0.013 0.000 0.950 55 E HN 0.454 nan 8.360 nan 0.000 0.444 56 P HA 0.079 nan 4.420 nan 0.000 0.272 56 P C -0.508 176.725 177.300 -0.112 0.000 1.230 56 P CA -0.168 62.773 63.100 -0.265 0.000 0.788 56 P CB 0.589 31.748 31.700 -0.902 0.000 0.949 57 V N 1.281 121.176 119.914 -0.032 0.000 2.495 57 V HA 0.850 4.970 4.120 -0.001 0.000 0.298 57 V C 0.651 176.774 176.094 0.048 0.000 1.031 57 V CA 0.300 62.626 62.300 0.043 0.000 0.871 57 V CB 1.124 33.055 31.823 0.181 0.000 0.988 57 V HN 1.073 nan 8.190 nan 0.000 0.432 58 G N 5.156 113.911 108.800 -0.076 0.000 2.343 58 G HA2 0.406 4.366 3.960 -0.001 0.000 0.289 58 G HA3 0.406 4.366 3.960 -0.001 0.000 0.289 58 G C -3.319 171.513 174.900 -0.113 0.000 1.295 58 G CA -0.564 44.468 45.100 -0.113 0.000 0.869 58 G HN 0.600 nan 8.290 nan 0.000 0.522 59 P HA 0.502 nan 4.420 nan 0.000 0.279 59 P C -1.441 175.821 177.300 -0.063 0.000 1.239 59 P CA -0.195 62.905 63.100 0.002 0.000 0.789 59 P CB 0.657 32.380 31.700 0.038 0.000 0.933 60 Y N 1.504 121.822 120.300 0.030 0.000 2.336 60 Y HA 0.314 4.864 4.550 -0.001 0.000 0.335 60 Y C 1.454 177.379 175.900 0.042 0.000 1.046 60 Y CA -0.013 58.108 58.100 0.035 0.000 1.198 60 Y CB 0.981 39.469 38.460 0.047 0.000 1.182 60 Y HN 0.113 nan 8.280 nan 0.000 0.502 61 R N 4.292 124.886 120.500 0.157 0.000 2.589 61 R HA 0.820 5.160 4.340 -0.001 0.000 0.293 61 R C -1.385 174.979 176.300 0.107 0.000 0.963 61 R CA -1.011 55.156 56.100 0.111 0.000 0.905 61 R CB 1.592 31.930 30.300 0.062 0.000 1.144 61 R HN 0.702 nan 8.270 nan 0.000 0.459 62 L N -2.251 119.034 121.223 0.103 0.000 2.775 62 L HA 0.599 4.939 4.340 -0.001 0.000 0.263 62 L C -0.966 175.965 176.870 0.102 0.000 1.017 62 L CA -0.802 54.090 54.840 0.087 0.000 0.891 62 L CB 2.176 44.272 42.059 0.062 0.000 1.482 62 L HN 0.332 nan 8.230 nan 0.000 0.410 63 T N 0.740 115.347 114.554 0.089 0.000 2.807 63 T HA 0.714 5.063 4.350 -0.001 0.000 0.279 63 T C -0.827 173.889 174.700 0.027 0.000 0.993 63 T CA -0.502 61.651 62.100 0.088 0.000 0.970 63 T CB 1.839 70.790 68.868 0.138 0.000 0.950 63 T HN 0.522 nan 8.240 nan 0.000 0.441 64 V N 6.253 126.161 119.914 -0.010 0.000 2.313 64 V HA 0.325 4.444 4.120 -0.001 0.000 0.278 64 V C -2.235 173.837 176.094 -0.038 0.000 1.017 64 V CA -2.106 60.182 62.300 -0.020 0.000 0.823 64 V CB 0.921 32.729 31.823 -0.025 0.000 1.010 64 V HN 0.671 nan 8.190 nan 0.000 0.443 65 P HA 0.151 nan 4.420 nan 0.000 0.271 65 P C -0.008 177.273 177.300 -0.032 0.000 1.233 65 P CA -0.071 63.011 63.100 -0.030 0.000 0.789 65 P CB 0.513 32.206 31.700 -0.011 0.000 0.951 66 A N 2.518 125.318 122.820 -0.033 0.000 2.584 66 A HA -0.073 4.246 4.320 -0.001 0.000 0.239 66 A C 0.525 178.100 177.584 -0.015 0.000 1.043 66 A CA 0.328 52.351 52.037 -0.024 0.000 0.756 66 A CB -1.006 17.983 19.000 -0.019 0.000 0.963 66 A HN 0.677 nan 8.150 nan 0.000 0.511 67 R N 0.026 120.519 120.500 -0.012 0.000 3.422 67 R HA -0.154 4.186 4.340 -0.001 0.000 0.267 67 R C -0.486 175.807 176.300 -0.011 0.000 1.074 67 R CA 0.925 57.020 56.100 -0.009 0.000 0.718 67 R CB -1.366 28.930 30.300 -0.006 0.000 1.157 67 R HN 0.701 nan 8.270 nan 0.000 0.440 68 R N -0.602 119.890 120.500 -0.013 0.000 2.771 68 R HA 0.449 4.789 4.340 -0.001 0.000 0.274 68 R C -0.124 176.168 176.300 -0.013 0.000 0.987 68 R CA -0.756 55.336 56.100 -0.014 0.000 0.908 68 R CB 1.876 32.167 30.300 -0.014 0.000 1.213 68 R HN 0.067 nan 8.270 nan 0.000 0.468 69 T N 0.265 114.813 114.554 -0.011 0.000 2.925 69 T HA 0.524 4.874 4.350 -0.001 0.000 0.285 69 T C -0.878 173.829 174.700 0.010 0.000 1.021 69 T CA -0.529 61.571 62.100 -0.000 0.000 1.042 69 T CB 0.980 69.855 68.868 0.013 0.000 1.037 69 T HN 0.410 nan 8.240 nan 0.000 0.481 70 K N 2.204 122.622 120.400 0.029 0.000 2.468 70 K HA 0.291 4.610 4.320 -0.001 0.000 0.252 70 K C -1.219 175.447 176.600 0.110 0.000 0.932 70 K CA -0.686 55.627 56.287 0.044 0.000 0.794 70 K CB 1.207 33.710 32.500 0.005 0.000 1.241 70 K HN 0.782 nan 8.250 nan 0.000 0.428 71 H N 2.148 121.172 119.070 -0.076 0.000 2.552 71 H HA 0.275 4.830 4.556 -0.001 0.000 0.311 71 H C -0.784 174.478 175.328 -0.110 0.000 1.071 71 H CA -0.786 55.207 56.048 -0.093 0.000 1.307 71 H CB 1.589 31.309 29.762 -0.071 0.000 1.416 71 H HN 0.118 nan 8.280 nan 0.000 0.464 72 V N 6.050 125.885 119.914 -0.130 0.000 2.357 72 V HA 0.222 4.341 4.120 -0.001 0.000 0.284 72 V C 0.114 176.044 176.094 -0.274 0.000 1.018 72 V CA -0.805 61.379 62.300 -0.194 0.000 0.841 72 V CB 1.114 32.778 31.823 -0.265 0.000 0.991 72 V HN 0.726 nan 8.190 nan 0.000 0.437 73 R N 3.944 124.355 120.500 -0.149 0.000 2.234 73 R HA 0.343 4.682 4.340 -0.001 0.000 0.324 73 R C 0.257 176.498 176.300 -0.099 0.000 1.054 73 R CA -0.406 55.631 56.100 -0.105 0.000 0.912 73 R CB 0.532 30.825 30.300 -0.013 0.000 1.030 73 R HN 0.543 nan 8.270 nan 0.000 0.455 74 F N 1.706 121.642 119.950 -0.022 0.000 2.269 74 F HA -0.210 4.316 4.527 -0.001 0.000 0.301 74 F C 2.305 178.041 175.800 -0.107 0.000 1.082 74 F CA 1.288 59.242 58.000 -0.077 0.000 1.360 74 F CB -0.310 38.710 39.000 0.033 0.000 1.041 74 F HN 0.596 nan 8.300 nan 0.000 0.512 75 N N 0.442 119.219 118.700 0.128 0.000 2.289 75 N HA -0.172 4.568 4.740 -0.001 0.000 0.184 75 N C 0.909 176.452 175.510 0.055 0.000 1.016 75 N CA 1.645 54.722 53.050 0.045 0.000 0.872 75 N CB -0.323 38.173 38.487 0.015 0.000 0.973 75 N HN 0.176 nan 8.380 nan 0.000 0.433 76 D N -0.338 120.087 120.400 0.042 0.000 2.379 76 D HA 0.136 4.775 4.640 -0.001 0.000 0.208 76 D C 0.003 176.333 176.300 0.050 0.000 1.065 76 D CA -0.084 53.942 54.000 0.043 0.000 0.848 76 D CB 0.361 41.178 40.800 0.028 0.000 0.949 76 D HN 0.272 nan 8.370 nan 0.000 0.509 77 L N 1.879 123.122 121.223 0.034 0.000 2.418 77 L HA 0.152 4.492 4.340 -0.001 0.000 0.274 77 L C 0.557 177.526 176.870 0.165 0.000 1.135 77 L CA 0.063 54.941 54.840 0.063 0.000 0.870 77 L CB 0.240 42.194 42.059 -0.174 0.000 1.154 77 L HN -0.010 nan 8.230 nan 0.000 0.462 78 N N -0.532 118.310 118.700 0.237 0.000 2.110 78 N HA 0.072 4.812 4.740 -0.001 0.000 0.230 78 N C -0.821 174.781 175.510 0.154 0.000 1.353 78 N CA -0.481 52.693 53.050 0.207 0.000 0.807 78 N CB 0.405 38.958 38.487 0.110 0.000 1.244 78 N HN 0.362 nan 8.380 nan 0.000 0.504 79 D N 0.977 121.473 120.400 0.161 0.000 2.505 79 D HA 0.310 4.950 4.640 -0.001 0.000 0.250 79 D C -1.814 174.312 176.300 -0.290 0.000 1.164 79 D CA -2.024 51.963 54.000 -0.021 0.000 0.870 79 D CB 2.418 43.222 40.800 0.008 0.000 1.160 79 D HN -0.084 nan 8.370 nan 0.000 0.549 80 P HA 0.104 nan 4.420 nan 0.000 0.226 80 P C -0.291 176.923 177.300 -0.143 0.000 1.153 80 P CA 0.397 63.319 63.100 -0.296 0.000 0.777 80 P CB 0.505 32.010 31.700 -0.325 0.000 0.794 81 A N -1.183 121.603 122.820 -0.057 0.000 2.594 81 A HA 0.590 4.909 4.320 -0.001 0.000 0.296 81 A C -3.225 174.476 177.584 0.196 0.000 1.056 81 A CA -1.332 50.739 52.037 0.058 0.000 0.693 81 A CB 0.489 19.502 19.000 0.023 0.000 1.278 81 A HN -0.241 nan 8.150 nan 0.000 0.408 82 P HA 0.413 nan 4.420 nan 0.000 0.271 82 P C -0.614 176.737 177.300 0.086 0.000 1.218 82 P CA 0.010 63.177 63.100 0.111 0.000 0.780 82 P CB 0.383 32.126 31.700 0.070 0.000 0.901 83 I N 4.240 124.824 120.570 0.022 0.000 2.371 83 I HA 0.191 4.360 4.170 -0.001 0.000 0.290 83 I C -1.675 174.454 176.117 0.020 0.000 1.028 83 I CA -2.233 59.029 61.300 -0.063 0.000 1.345 83 I CB 0.510 38.268 38.000 -0.403 0.000 1.407 83 I HN 0.208 nan 8.210 nan 0.000 0.501 84 P HA 0.006 nan 4.420 nan 0.000 0.265 84 P C -0.513 176.877 177.300 0.150 0.000 1.187 84 P CA 0.398 63.542 63.100 0.074 0.000 0.766 84 P CB 0.334 32.037 31.700 0.005 0.000 0.820 85 H N 0.477 119.510 119.070 -0.061 0.000 2.544 85 H HA 0.016 4.572 4.556 -0.001 0.000 0.365 85 H C 0.517 175.764 175.328 -0.134 0.000 1.268 85 H CA -0.438 55.540 56.048 -0.117 0.000 1.400 85 H CB 0.377 30.087 29.762 -0.086 0.000 1.538 85 H HN 0.455 nan 8.280 nan 0.000 0.597 86 D N 0.351 120.634 120.400 -0.195 0.000 2.811 86 D HA -0.153 4.487 4.640 -0.001 0.000 0.231 86 D C -0.980 175.376 176.300 0.093 0.000 1.157 86 D CA 1.091 55.047 54.000 -0.074 0.000 0.716 86 D CB -0.916 39.949 40.800 0.109 0.000 1.077 86 D HN 0.468 nan 8.370 nan 0.000 0.428 87 T N 0.654 115.239 114.554 0.052 0.000 2.848 87 T HA 0.339 4.689 4.350 -0.001 0.000 0.285 87 T C -0.627 174.279 174.700 0.345 0.000 0.995 87 T CA -0.930 61.306 62.100 0.226 0.000 0.970 87 T CB 1.641 70.646 68.868 0.227 0.000 0.976 87 T HN -0.112 nan 8.240 nan 0.000 0.441 88 D N 3.101 123.698 120.400 0.327 0.000 2.383 88 D HA 0.454 5.093 4.640 -0.001 0.000 0.252 88 D C -0.132 176.297 176.300 0.215 0.000 1.166 88 D CA 0.229 54.357 54.000 0.213 0.000 0.879 88 D CB 0.321 41.203 40.800 0.137 0.000 1.164 88 D HN 0.483 nan 8.370 nan 0.000 0.462 89 F N -0.119 119.800 119.950 -0.052 0.000 2.692 89 F HA 0.856 5.382 4.527 -0.000 0.000 0.320 89 F C -1.152 174.509 175.800 -0.231 0.000 1.123 89 F CA -1.375 56.489 58.000 -0.228 0.000 0.961 89 F CB 1.051 39.777 39.000 -0.457 0.000 1.383 89 F HN 0.284 nan 8.300 nan 0.000 0.483 90 A N 0.660 123.480 122.820 -0.000 0.000 2.527 90 A HA 0.879 5.198 4.320 -0.001 0.000 0.293 90 A C -1.110 176.530 177.584 0.093 0.000 1.117 90 A CA -0.254 51.747 52.037 -0.060 0.000 0.723 90 A CB 1.435 20.398 19.000 -0.063 0.000 1.313 90 A HN 1.504 nan 8.150 nan 0.000 0.411 91 S N -0.441 115.299 115.700 0.066 0.000 2.570 91 S HA 0.781 5.251 4.470 -0.001 0.000 0.286 91 S C -1.103 173.605 174.600 0.179 0.000 1.099 91 S CA -0.648 57.658 58.200 0.177 0.000 0.913 91 S CB 1.476 64.804 63.200 0.213 0.000 1.085 91 S HN 1.073 nan 8.310 nan 0.000 0.480 92 V N 2.415 122.480 119.914 0.253 0.000 2.495 92 V HA 0.545 4.664 4.120 -0.001 0.000 0.298 92 V C -0.765 175.462 176.094 0.223 0.000 1.031 92 V CA -0.644 61.784 62.300 0.213 0.000 0.871 92 V CB 1.364 33.327 31.823 0.233 0.000 0.988 92 V HN 0.912 nan 8.190 nan 0.000 0.432 93 I N 4.743 125.447 120.570 0.223 0.000 2.411 93 I HA 0.465 4.634 4.170 -0.001 0.000 0.284 93 I C -0.191 176.062 176.117 0.228 0.000 1.012 93 I CA -0.198 61.229 61.300 0.211 0.000 1.119 93 I CB 1.585 39.693 38.000 0.180 0.000 1.261 93 I HN 0.591 nan 8.210 nan 0.000 0.448 94 Q N 3.789 123.697 119.800 0.180 0.000 2.348 94 Q HA 0.733 5.073 4.340 -0.001 0.000 0.271 94 Q C -0.872 175.215 176.000 0.145 0.000 1.067 94 Q CA -0.758 55.140 55.803 0.158 0.000 0.839 94 Q CB 2.852 31.665 28.738 0.125 0.000 1.354 94 Q HN 0.602 nan 8.270 nan 0.000 0.447 95 S N -0.071 115.709 115.700 0.133 0.000 2.556 95 S HA 0.235 4.705 4.470 -0.001 0.000 0.271 95 S C 0.006 174.662 174.600 0.092 0.000 1.135 95 S CA -0.691 57.578 58.200 0.114 0.000 0.858 95 S CB 0.886 64.160 63.200 0.123 0.000 1.114 95 S HN 0.826 nan 8.310 nan 0.000 0.468 96 N N 1.454 120.203 118.700 0.081 0.000 2.409 96 N HA -0.036 4.703 4.740 -0.001 0.000 0.179 96 N C 0.605 176.144 175.510 0.048 0.000 1.032 96 N CA 1.240 54.332 53.050 0.070 0.000 0.898 96 N CB -0.521 38.021 38.487 0.092 0.000 0.971 96 N HN 0.586 nan 8.380 nan 0.000 0.441 97 V N -3.693 116.245 119.914 0.040 0.000 2.876 97 V HA 0.612 4.731 4.120 -0.001 0.000 0.312 97 V C -3.045 173.085 176.094 0.059 0.000 1.085 97 V CA -2.734 59.586 62.300 0.033 0.000 0.945 97 V CB 1.836 33.662 31.823 0.006 0.000 1.017 97 V HN -0.256 nan 8.190 nan 0.000 0.428 98 P HA 0.300 nan 4.420 nan 0.000 0.262 98 P C -0.339 177.040 177.300 0.131 0.000 1.182 98 P CA 0.503 63.668 63.100 0.108 0.000 0.761 98 P CB 0.129 31.878 31.700 0.082 0.000 0.795 99 I N -0.455 120.250 120.570 0.225 0.000 3.145 99 I HA 0.699 4.869 4.170 -0.001 0.000 0.313 99 I C -1.077 175.174 176.117 0.223 0.000 1.122 99 I CA -1.539 59.855 61.300 0.156 0.000 0.987 99 I CB 2.282 40.324 38.000 0.071 0.000 1.236 99 I HN -0.109 nan 8.210 nan 0.000 0.453 100 V N 3.010 122.914 119.914 -0.016 0.000 2.495 100 V HA 0.547 4.667 4.120 -0.001 0.000 0.298 100 V C -0.221 175.510 176.094 -0.604 0.000 1.031 100 V CA -0.588 61.584 62.300 -0.213 0.000 0.871 100 V CB 1.774 33.558 31.823 -0.064 0.000 0.988 100 V HN 0.537 nan 8.190 nan 0.000 0.432 101 V N 4.873 124.002 119.914 -1.309 0.000 2.588 101 V HA 0.614 4.733 4.120 -0.001 0.000 0.304 101 V C -0.429 175.244 176.094 -0.702 0.000 1.042 101 V CA -0.497 61.201 62.300 -1.002 0.000 0.877 101 V CB 1.731 32.860 31.823 -1.158 0.000 0.996 101 V HN 0.985 nan 8.190 nan 0.000 0.425 102 Q N 3.116 122.695 119.800 -0.368 0.000 2.389 102 Q HA 0.480 4.820 4.340 -0.001 0.000 0.277 102 Q C -1.476 174.470 176.000 -0.090 0.000 1.082 102 Q CA -0.737 54.951 55.803 -0.190 0.000 0.810 102 Q CB 2.279 30.928 28.738 -0.149 0.000 1.374 102 Q HN 0.955 nan 8.270 nan 0.000 0.422 103 H N 2.980 121.977 119.070 -0.122 0.000 2.638 103 H HA 0.407 4.962 4.556 -0.000 0.000 0.317 103 H C -1.063 174.224 175.328 -0.068 0.000 1.006 103 H CA -0.336 55.662 56.048 -0.083 0.000 1.222 103 H CB 1.111 30.864 29.762 -0.014 0.000 1.419 103 H HN 0.874 nan 8.280 nan 0.000 0.489 104 T N 0.000 114.410 114.554 -0.240 0.000 3.816 104 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 104 T CA 0.000 61.919 62.100 -0.301 0.000 1.349 104 T CB 0.000 68.776 68.868 -0.152 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658