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_C DATA FIRST_RESID 1 DATA SEQUENCE SLSIGRTCWA IAEGYIPPYX 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 0.008 0.000 1.055 1 S CA 0.000 58.204 58.200 0.006 0.000 1.107 1 S CB 0.000 63.203 63.200 0.006 0.000 0.593 2 L N 4.397 125.625 121.223 0.009 0.000 2.534 2 L HA 0.518 4.857 4.340 -0.002 0.000 0.271 2 L C 0.263 177.143 176.870 0.016 0.000 1.178 2 L CA 1.022 55.869 54.840 0.012 0.000 0.907 2 L CB 0.965 43.031 42.059 0.012 0.000 1.164 2 L HN 0.633 nan 8.230 nan 0.000 0.482 3 S N 6.443 122.154 115.700 0.019 0.000 2.474 3 S HA 0.677 5.146 4.470 -0.002 0.000 0.321 3 S C -0.651 173.969 174.600 0.034 0.000 1.080 3 S CA -0.624 57.591 58.200 0.025 0.000 1.106 3 S CB 0.196 63.409 63.200 0.021 0.000 0.984 3 S HN 0.606 nan 8.310 nan 0.000 0.464 4 I N 4.390 124.989 120.570 0.048 0.000 2.722 4 I HA 0.708 4.877 4.170 -0.002 0.000 0.295 4 I C 0.135 176.318 176.117 0.111 0.000 1.161 4 I CA 0.340 61.680 61.300 0.067 0.000 1.032 4 I CB 1.605 39.639 38.000 0.057 0.000 1.244 4 I HN 0.923 nan 8.210 nan 0.000 0.421 5 G N 6.471 115.360 108.800 0.147 0.000 2.428 5 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.202 5 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.202 5 G C -1.359 173.647 174.900 0.177 0.000 1.247 5 G CA -0.288 44.978 45.100 0.277 0.000 1.020 5 G HN 0.913 nan 8.290 nan 0.000 0.529 6 R N -2.363 118.284 120.500 0.246 0.000 2.795 6 R HA 0.745 5.084 4.340 -0.002 0.000 0.268 6 R C 0.838 177.220 176.300 0.137 0.000 1.041 6 R CA -0.095 56.020 56.100 0.024 0.000 0.927 6 R CB 0.927 31.049 30.300 -0.296 0.000 1.235 6 R HN 1.038 nan 8.270 nan 0.000 0.463 7 T N -3.279 111.296 114.554 0.035 0.000 3.100 7 T HA 0.205 4.554 4.350 -0.002 0.000 0.253 7 T C 0.413 175.173 174.700 0.099 0.000 1.118 7 T CA 0.023 62.178 62.100 0.093 0.000 1.058 7 T CB -0.210 68.690 68.868 0.053 0.000 0.953 7 T HN 0.422 nan 8.240 nan 0.000 0.515 8 C N 1.330 120.607 119.300 -0.038 0.000 2.516 8 C HA 0.686 5.145 4.460 -0.002 0.000 0.338 8 C C -1.548 173.333 174.990 -0.180 0.000 1.132 8 C CA -1.437 57.572 59.018 -0.014 0.000 1.310 8 C CB 0.126 27.833 27.740 -0.055 0.000 1.898 8 C HN 0.662 nan 8.230 nan 0.000 0.452 9 W N 2.287 123.604 121.300 0.028 0.000 2.844 9 W HA 0.712 5.372 4.660 -0.000 0.000 0.340 9 W C -0.189 176.343 176.519 0.022 0.000 1.093 9 W CA -0.337 57.020 57.345 0.021 0.000 1.212 9 W CB 1.512 30.986 29.460 0.025 0.000 1.422 9 W HN 0.815 nan 8.180 nan 0.000 0.515 10 A N 3.125 126.075 122.820 0.217 0.000 2.371 10 A HA 0.886 5.205 4.320 -0.002 0.000 0.311 10 A C -1.374 176.272 177.584 0.102 0.000 1.068 10 A CA -0.744 51.362 52.037 0.116 0.000 0.744 10 A CB 0.770 19.778 19.000 0.014 0.000 1.239 10 A HN 0.616 nan 8.150 nan 0.000 0.435 11 I N 2.492 123.090 120.570 0.046 0.000 2.382 11 I HA 0.355 4.524 4.170 -0.002 0.000 0.285 11 I C 1.141 177.184 176.117 -0.124 0.000 1.007 11 I CA -0.445 60.826 61.300 -0.048 0.000 1.142 11 I CB 1.999 39.924 38.000 -0.124 0.000 1.289 11 I HN 0.779 nan 8.210 nan 0.000 0.453 12 A N 4.308 127.059 122.820 -0.115 0.000 2.167 12 A HA 0.002 4.321 4.320 -0.002 0.000 0.214 12 A C 0.905 178.381 177.584 -0.180 0.000 1.151 12 A CA 0.941 52.902 52.037 -0.128 0.000 0.735 12 A CB -0.140 18.809 19.000 -0.086 0.000 0.802 12 A HN 0.691 nan 8.150 nan 0.000 0.467 13 E N -1.057 118.998 120.200 -0.241 0.000 2.232 13 E HA 0.593 4.942 4.350 -0.002 0.000 0.264 13 E C -0.277 175.967 176.600 -0.593 0.000 0.973 13 E CA 0.076 56.296 56.400 -0.300 0.000 0.849 13 E CB 1.593 31.215 29.700 -0.129 0.000 1.198 13 E HN 0.399 nan 8.360 nan 0.000 0.407 14 G N 1.694 110.049 108.800 -0.741 0.000 2.299 14 G HA2 0.390 4.349 3.960 -0.002 0.000 0.312 14 G HA3 0.390 4.349 3.960 -0.002 0.000 0.312 14 G C -2.308 171.910 174.900 -1.137 0.000 1.654 14 G CA -0.642 43.542 45.100 -1.528 0.000 0.912 14 G HN 0.406 nan 8.290 nan 0.000 0.667 15 Y N 2.488 122.426 120.300 -0.604 0.000 2.348 15 Y HA 0.615 5.164 4.550 -0.002 0.000 0.321 15 Y C -1.113 174.820 175.900 0.054 0.000 1.163 15 Y CA -0.993 57.034 58.100 -0.122 0.000 1.070 15 Y CB 1.345 39.742 38.460 -0.105 0.000 1.250 15 Y HN 0.593 nan 8.280 nan 0.000 0.425 16 I N 8.761 129.137 120.570 -0.322 0.000 2.336 16 I HA 0.406 4.575 4.170 -0.002 0.000 0.292 16 I C -2.312 173.391 176.117 -0.691 0.000 0.991 16 I CA -2.230 58.827 61.300 -0.406 0.000 1.227 16 I CB 1.483 39.178 38.000 -0.509 0.000 1.366 16 I HN 0.444 nan 8.210 nan 0.000 0.466 17 P HA 0.157 nan 4.420 nan 0.000 0.271 17 P C -2.029 175.178 177.300 -0.155 0.000 1.220 17 P CA -1.283 61.754 63.100 -0.104 0.000 0.768 17 P CB 0.082 31.832 31.700 0.085 0.000 0.848 18 P HA -0.241 nan 4.420 nan 0.000 0.226 18 P C -0.592 176.753 177.300 0.075 0.000 1.156 18 P CA 1.726 64.843 63.100 0.028 0.000 0.855 18 P CB -0.421 31.357 31.700 0.129 0.000 0.764 32 T N 1.600 116.235 114.554 0.136 0.000 2.841 32 T HA 0.579 4.928 4.350 -0.002 0.000 0.283 32 T C -0.846 173.767 174.700 -0.145 0.000 1.000 32 T CA -0.373 61.673 62.100 -0.090 0.000 0.977 32 T CB 2.199 71.003 68.868 -0.107 0.000 0.979 32 T HN -0.007 nan 8.240 nan 0.000 0.446 33 V N 2.466 122.164 119.914 -0.359 0.000 2.417 33 V HA 0.377 4.496 4.120 -0.002 0.000 0.291 33 V C -0.261 175.621 176.094 -0.354 0.000 1.024 33 V CA -0.742 61.374 62.300 -0.305 0.000 0.861 33 V CB 1.487 33.078 31.823 -0.387 0.000 0.985 33 V HN 1.046 nan 8.190 nan 0.000 0.436 34 C N 6.727 125.819 119.300 -0.348 0.000 2.281 34 C HA 0.635 5.094 4.460 -0.002 0.000 0.325 34 C C 0.103 174.942 174.990 -0.253 0.000 1.282 34 C CA -0.723 58.077 59.018 -0.364 0.000 1.640 34 C CB -0.389 27.103 27.740 -0.413 0.000 2.288 34 C HN 0.669 nan 8.230 nan 0.000 0.507 35 I N 4.406 124.868 120.570 -0.180 0.000 2.433 35 I HA 0.431 4.600 4.170 -0.002 0.000 0.292 35 I C -0.508 175.544 176.117 -0.109 0.000 1.001 35 I CA -0.559 60.633 61.300 -0.179 0.000 1.119 35 I CB 1.491 39.403 38.000 -0.147 0.000 1.289 35 I HN 0.365 nan 8.210 nan 0.000 0.438 36 L N 6.785 127.937 121.223 -0.117 0.000 2.313 36 L HA 0.518 4.857 4.340 -0.002 0.000 0.283 36 L C -0.681 176.163 176.870 -0.043 0.000 1.013 36 L CA -0.116 54.687 54.840 -0.061 0.000 0.816 36 L CB 1.276 43.303 42.059 -0.052 0.000 1.236 36 L HN 0.514 nan 8.230 nan 0.000 0.419 37 N N 3.930 122.614 118.700 -0.026 0.000 2.621 37 N HA 0.451 5.190 4.740 -0.002 0.000 0.237 37 N C 0.177 175.682 175.510 -0.008 0.000 0.997 37 N CA 0.208 53.249 53.050 -0.014 0.000 0.918 37 N CB 1.576 40.049 38.487 -0.023 0.000 1.122 37 N HN 0.755 nan 8.380 nan 0.000 0.510 38 A N 2.016 124.838 122.820 0.003 0.000 2.251 38 A HA 0.350 4.669 4.320 -0.002 0.000 0.209 38 A C 1.061 178.648 177.584 0.005 0.000 1.187 38 A CA 0.260 52.299 52.037 0.004 0.000 0.823 38 A CB -0.348 18.659 19.000 0.011 0.000 0.846 38 A HN 0.572 nan 8.150 nan 0.000 0.486 39 G N -1.332 107.470 108.800 0.004 0.000 2.535 39 G HA2 0.401 4.360 3.960 -0.002 0.000 0.303 39 G HA3 0.401 4.360 3.960 -0.002 0.000 0.303 39 G C -0.288 174.609 174.900 -0.005 0.000 1.237 39 G CA -0.235 44.866 45.100 0.002 0.000 0.986 39 G HN 0.092 nan 8.290 nan 0.000 0.494 40 D N -0.996 119.401 120.400 -0.004 0.000 2.339 40 D HA 0.077 4.716 4.640 -0.002 0.000 0.217 40 D C 0.523 176.816 176.300 -0.012 0.000 1.050 40 D CA 0.479 54.475 54.000 -0.006 0.000 0.856 40 D CB 0.710 41.509 40.800 -0.001 0.000 0.922 40 D HN 0.555 nan 8.370 nan 0.000 0.518 41 E N 1.044 121.231 120.200 -0.021 0.000 2.238 41 E HA 0.160 4.509 4.350 -0.002 0.000 0.267 41 E C -1.006 175.550 176.600 -0.073 0.000 0.887 41 E CA -0.790 55.588 56.400 -0.036 0.000 0.769 41 E CB 1.526 31.209 29.700 -0.028 0.000 1.187 41 E HN -0.272 nan 8.360 nan 0.000 0.416 42 D N 1.784 122.120 120.400 -0.106 0.000 2.472 42 D HA 0.165 4.804 4.640 -0.002 0.000 0.237 42 D C -0.654 175.452 176.300 -0.322 0.000 1.141 42 D CA 0.426 54.318 54.000 -0.180 0.000 0.875 42 D CB 1.108 41.798 40.800 -0.184 0.000 1.192 42 D HN 0.459 nan 8.370 nan 0.000 0.450 43 A N 2.888 125.558 122.820 -0.251 0.000 2.260 43 A HA 0.303 4.622 4.320 -0.002 0.000 0.308 43 A C -0.670 176.768 177.584 -0.245 0.000 1.254 43 A CA -0.561 51.346 52.037 -0.217 0.000 0.874 43 A CB 0.042 18.998 19.000 -0.072 0.000 1.153 43 A HN 0.610 nan 8.150 nan 0.000 0.527 44 H N 1.645 120.736 119.070 0.035 0.000 2.820 44 H HA 0.386 4.941 4.556 -0.002 0.000 0.278 44 H C -0.321 175.035 175.328 0.047 0.000 1.142 44 H CA -0.440 55.630 56.048 0.036 0.000 1.346 44 H CB 0.830 30.611 29.762 0.032 0.000 1.438 44 H HN 0.381 nan 8.280 nan 0.000 0.473 45 V N 4.033 124.031 119.914 0.141 0.000 2.509 45 V HA 0.143 4.262 4.120 -0.002 0.000 0.284 45 V C 0.273 176.441 176.094 0.123 0.000 1.047 45 V CA -0.508 61.859 62.300 0.111 0.000 0.952 45 V CB 1.434 33.301 31.823 0.074 0.000 0.988 45 V HN 0.814 nan 8.190 nan 0.000 0.469 46 E N 4.530 124.806 120.200 0.127 0.000 2.199 46 E HA 0.572 4.921 4.350 -0.002 0.000 0.265 46 E C -1.277 175.419 176.600 0.159 0.000 0.882 46 E CA -0.557 55.924 56.400 0.136 0.000 0.759 46 E CB 2.708 32.477 29.700 0.115 0.000 1.148 46 E HN 0.510 nan 8.360 nan 0.000 0.412 47 I N 2.056 122.746 120.570 0.199 0.000 2.378 47 I HA 0.257 4.426 4.170 -0.002 0.000 0.291 47 I C -0.226 176.053 176.117 0.271 0.000 0.992 47 I CA -0.415 61.016 61.300 0.219 0.000 1.154 47 I CB 1.941 40.054 38.000 0.189 0.000 1.315 47 I HN 0.346 nan 8.210 nan 0.000 0.448 48 T N 6.472 121.152 114.554 0.211 0.000 2.823 48 T HA 0.552 4.901 4.350 -0.002 0.000 0.279 48 T C -0.195 174.542 174.700 0.061 0.000 0.998 48 T CA -0.427 61.745 62.100 0.121 0.000 0.994 48 T CB 1.351 70.242 68.868 0.038 0.000 0.960 48 T HN 0.174 nan 8.240 nan 0.000 0.448 49 I N 3.423 123.954 120.570 -0.065 0.000 2.354 49 I HA 0.401 4.570 4.170 -0.002 0.000 0.292 49 I C -0.681 175.175 176.117 -0.435 0.000 0.989 49 I CA -0.838 60.343 61.300 -0.199 0.000 1.188 49 I CB 1.051 38.859 38.000 -0.320 0.000 1.342 49 I HN 0.655 nan 8.210 nan 0.000 0.457 50 Y N 5.338 125.442 120.300 -0.326 0.000 2.487 50 Y HA 0.557 5.106 4.550 -0.002 0.000 0.337 50 Y C -0.472 175.124 175.900 -0.507 0.000 1.076 50 Y CA -0.464 57.480 58.100 -0.260 0.000 1.115 50 Y CB 1.892 40.297 38.460 -0.092 0.000 1.235 50 Y HN 0.349 nan 8.280 nan 0.000 0.468 51 Y N -1.147 119.281 120.300 0.214 0.000 2.634 51 Y HA 0.225 4.774 4.550 -0.002 0.000 0.340 51 Y C 0.989 176.965 175.900 0.127 0.000 1.058 51 Y CA -0.953 57.236 58.100 0.149 0.000 1.081 51 Y CB 1.925 40.438 38.460 0.089 0.000 1.295 51 Y HN 0.551 nan 8.280 nan 0.000 0.487 52 S N -1.126 114.747 115.700 0.288 0.000 2.496 52 S HA -0.042 4.427 4.470 -0.002 0.000 0.224 52 S C 0.269 174.956 174.600 0.145 0.000 0.996 52 S CA 1.156 59.459 58.200 0.172 0.000 0.927 52 S CB -0.159 63.122 63.200 0.135 0.000 0.774 52 S HN 0.752 nan 8.310 nan 0.000 0.524 53 D N 0.246 120.741 120.400 0.158 0.000 2.602 53 D HA 0.232 4.871 4.640 -0.002 0.000 0.265 53 D C -0.158 176.188 176.300 0.075 0.000 1.454 53 D CA -0.432 53.626 54.000 0.096 0.000 0.795 53 D CB -0.250 40.590 40.800 0.066 0.000 1.140 53 D HN 0.674 nan 8.370 nan 0.000 0.486 54 K N -1.320 119.149 120.400 0.114 0.000 2.607 54 K HA 0.414 4.733 4.320 -0.002 0.000 0.287 54 K C -0.837 175.842 176.600 0.131 0.000 0.996 54 K CA -0.869 55.462 56.287 0.073 0.000 0.876 54 K CB 1.399 33.886 32.500 -0.022 0.000 1.496 54 K HN -0.289 nan 8.250 nan 0.000 0.415 55 E N 1.411 121.661 120.200 0.083 0.000 2.408 55 E HA 0.196 4.545 4.350 -0.002 0.000 0.259 55 E C -2.089 174.567 176.600 0.093 0.000 1.110 55 E CA -1.461 54.986 56.400 0.078 0.000 0.929 55 E CB 0.236 29.958 29.700 0.037 0.000 0.971 55 E HN 0.439 nan 8.360 nan 0.000 0.438 56 P HA 0.078 nan 4.420 nan 0.000 0.272 56 P C -0.566 176.694 177.300 -0.066 0.000 1.230 56 P CA -0.182 62.795 63.100 -0.205 0.000 0.788 56 P CB 0.537 31.776 31.700 -0.768 0.000 0.949 57 V N 0.762 120.676 119.914 0.000 0.000 2.555 57 V HA 0.874 4.993 4.120 -0.002 0.000 0.302 57 V C 0.629 176.762 176.094 0.065 0.000 1.038 57 V CA 0.253 62.590 62.300 0.061 0.000 0.887 57 V CB 1.142 33.083 31.823 0.195 0.000 0.991 57 V HN 1.056 nan 8.190 nan 0.000 0.434 58 G N 4.761 113.518 108.800 -0.072 0.000 2.343 58 G HA2 0.405 4.364 3.960 -0.002 0.000 0.289 58 G HA3 0.405 4.364 3.960 -0.002 0.000 0.289 58 G C -3.362 171.468 174.900 -0.116 0.000 1.295 58 G CA -0.564 44.473 45.100 -0.105 0.000 0.869 58 G HN 0.619 nan 8.290 nan 0.000 0.522 59 P HA 0.537 nan 4.420 nan 0.000 0.284 59 P C -1.479 175.785 177.300 -0.059 0.000 1.253 59 P CA -0.284 62.821 63.100 0.008 0.000 0.800 59 P CB 0.776 32.499 31.700 0.038 0.000 0.961 60 Y N 1.441 121.759 120.300 0.029 0.000 2.336 60 Y HA 0.329 4.878 4.550 -0.001 0.000 0.335 60 Y C 1.433 177.357 175.900 0.040 0.000 1.046 60 Y CA -0.008 58.112 58.100 0.034 0.000 1.198 60 Y CB 1.018 39.507 38.460 0.047 0.000 1.182 60 Y HN 0.108 nan 8.280 nan 0.000 0.502 61 R N 4.221 124.813 120.500 0.154 0.000 2.589 61 R HA 0.820 5.159 4.340 -0.002 0.000 0.293 61 R C -1.429 174.933 176.300 0.104 0.000 0.963 61 R CA -1.043 55.122 56.100 0.109 0.000 0.905 61 R CB 1.631 31.966 30.300 0.060 0.000 1.144 61 R HN 0.685 nan 8.270 nan 0.000 0.459 62 L N -2.241 119.042 121.223 0.100 0.000 2.775 62 L HA 0.593 4.932 4.340 -0.002 0.000 0.263 62 L C -0.922 176.010 176.870 0.102 0.000 1.017 62 L CA -0.769 54.121 54.840 0.084 0.000 0.891 62 L CB 2.144 44.238 42.059 0.059 0.000 1.482 62 L HN 0.335 nan 8.230 nan 0.000 0.410 63 T N 0.827 115.437 114.554 0.094 0.000 2.823 63 T HA 0.718 5.067 4.350 -0.002 0.000 0.279 63 T C -0.725 173.996 174.700 0.034 0.000 0.998 63 T CA -0.508 61.650 62.100 0.097 0.000 0.994 63 T CB 1.812 70.771 68.868 0.153 0.000 0.960 63 T HN 0.523 nan 8.240 nan 0.000 0.448 64 V N 6.154 126.068 119.914 -0.001 0.000 2.311 64 V HA 0.327 4.446 4.120 -0.002 0.000 0.275 64 V C -2.233 173.841 176.094 -0.033 0.000 1.022 64 V CA -2.152 60.139 62.300 -0.016 0.000 0.830 64 V CB 0.853 32.661 31.823 -0.025 0.000 1.012 64 V HN 0.677 nan 8.190 nan 0.000 0.452 65 P HA 0.168 nan 4.420 nan 0.000 0.271 65 P C -0.006 177.276 177.300 -0.030 0.000 1.233 65 P CA -0.102 62.983 63.100 -0.025 0.000 0.789 65 P CB 0.523 32.218 31.700 -0.008 0.000 0.951 66 A N 2.609 125.411 122.820 -0.031 0.000 2.584 66 A HA -0.066 4.253 4.320 -0.002 0.000 0.239 66 A C 0.576 178.151 177.584 -0.015 0.000 1.043 66 A CA 0.331 52.354 52.037 -0.024 0.000 0.756 66 A CB -1.003 17.986 19.000 -0.018 0.000 0.963 66 A HN 0.672 nan 8.150 nan 0.000 0.511 67 R N -0.017 120.475 120.500 -0.012 0.000 3.422 67 R HA -0.143 4.196 4.340 -0.002 0.000 0.267 67 R C -0.523 175.771 176.300 -0.010 0.000 1.074 67 R CA 0.892 56.987 56.100 -0.009 0.000 0.718 67 R CB -1.290 29.006 30.300 -0.007 0.000 1.157 67 R HN 0.727 nan 8.270 nan 0.000 0.440 68 R N -0.723 119.770 120.500 -0.013 0.000 2.740 68 R HA 0.458 4.797 4.340 -0.002 0.000 0.273 68 R C -0.146 176.146 176.300 -0.013 0.000 0.998 68 R CA -0.720 55.373 56.100 -0.013 0.000 0.900 68 R CB 1.872 32.165 30.300 -0.012 0.000 1.223 68 R HN 0.071 nan 8.270 nan 0.000 0.466 69 T N 0.075 114.624 114.554 -0.009 0.000 2.940 69 T HA 0.573 4.922 4.350 -0.002 0.000 0.288 69 T C -1.004 173.703 174.700 0.012 0.000 1.033 69 T CA -0.567 61.534 62.100 0.001 0.000 1.033 69 T CB 1.145 70.022 68.868 0.015 0.000 1.079 69 T HN 0.438 nan 8.240 nan 0.000 0.496 70 K N 1.845 122.262 120.400 0.028 0.000 2.513 70 K HA 0.282 4.602 4.320 -0.002 0.000 0.251 70 K C -1.220 175.438 176.600 0.096 0.000 0.939 70 K CA -0.666 55.646 56.287 0.042 0.000 0.793 70 K CB 1.123 33.623 32.500 0.001 0.000 1.241 70 K HN 0.779 nan 8.250 nan 0.000 0.431 71 H N 2.380 121.402 119.070 -0.080 0.000 2.604 71 H HA 0.242 4.798 4.556 -0.001 0.000 0.306 71 H C -0.715 174.545 175.328 -0.113 0.000 1.075 71 H CA -0.682 55.309 56.048 -0.096 0.000 1.357 71 H CB 1.410 31.127 29.762 -0.075 0.000 1.426 71 H HN 0.116 nan 8.280 nan 0.000 0.470 72 V N 6.298 126.134 119.914 -0.131 0.000 2.334 72 V HA 0.199 4.318 4.120 -0.002 0.000 0.281 72 V C 0.299 176.227 176.094 -0.276 0.000 1.016 72 V CA -0.844 61.341 62.300 -0.192 0.000 0.832 72 V CB 1.041 32.704 31.823 -0.266 0.000 0.999 72 V HN 0.710 nan 8.190 nan 0.000 0.439 73 R N 3.992 124.400 120.500 -0.153 0.000 2.267 73 R HA 0.295 4.634 4.340 -0.002 0.000 0.319 73 R C 0.344 176.580 176.300 -0.106 0.000 1.067 73 R CA -0.364 55.671 56.100 -0.109 0.000 0.936 73 R CB 0.568 30.856 30.300 -0.019 0.000 1.006 73 R HN 0.540 nan 8.270 nan 0.000 0.452 74 F N 1.819 121.757 119.950 -0.020 0.000 2.269 74 F HA -0.226 4.300 4.527 -0.001 0.000 0.301 74 F C 2.329 178.060 175.800 -0.115 0.000 1.082 74 F CA 1.325 59.281 58.000 -0.074 0.000 1.360 74 F CB -0.344 38.678 39.000 0.036 0.000 1.041 74 F HN 0.567 nan 8.300 nan 0.000 0.512 75 N N 0.445 119.208 118.700 0.105 0.000 2.289 75 N HA -0.168 4.571 4.740 -0.002 0.000 0.184 75 N C 0.865 176.405 175.510 0.050 0.000 1.016 75 N CA 1.587 54.653 53.050 0.027 0.000 0.872 75 N CB -0.312 38.173 38.487 -0.003 0.000 0.973 75 N HN 0.186 nan 8.380 nan 0.000 0.433 76 D N -0.230 120.193 120.400 0.038 0.000 2.349 76 D HA 0.130 4.769 4.640 -0.002 0.000 0.214 76 D C -0.087 176.244 176.300 0.051 0.000 1.063 76 D CA -0.071 53.956 54.000 0.044 0.000 0.847 76 D CB 0.427 41.244 40.800 0.028 0.000 0.933 76 D HN 0.276 nan 8.370 nan 0.000 0.513 77 L N 1.949 123.192 121.223 0.035 0.000 2.315 77 L HA 0.194 4.533 4.340 -0.002 0.000 0.283 77 L C 0.519 177.495 176.870 0.177 0.000 1.089 77 L CA -0.075 54.802 54.840 0.062 0.000 0.833 77 L CB 0.344 42.297 42.059 -0.177 0.000 1.170 77 L HN -0.036 nan 8.230 nan 0.000 0.442 78 N N -0.378 118.477 118.700 0.257 0.000 2.142 78 N HA 0.071 4.810 4.740 -0.002 0.000 0.233 78 N C -0.758 174.853 175.510 0.169 0.000 1.335 78 N CA -0.487 52.697 53.050 0.223 0.000 0.837 78 N CB 0.441 39.005 38.487 0.128 0.000 1.238 78 N HN 0.338 nan 8.380 nan 0.000 0.501 79 D N 0.820 121.322 120.400 0.171 0.000 2.549 79 D HA 0.326 4.965 4.640 -0.002 0.000 0.251 79 D C -1.845 174.284 176.300 -0.286 0.000 1.153 79 D CA -2.007 51.985 54.000 -0.014 0.000 0.861 79 D CB 2.511 43.317 40.800 0.011 0.000 1.207 79 D HN -0.105 nan 8.370 nan 0.000 0.543 80 P HA 0.111 nan 4.420 nan 0.000 0.221 80 P C -0.241 176.979 177.300 -0.133 0.000 1.150 80 P CA 0.422 63.346 63.100 -0.292 0.000 0.800 80 P CB 0.514 32.020 31.700 -0.323 0.000 0.787 81 A N -1.033 121.757 122.820 -0.050 0.000 2.604 81 A HA 0.633 4.952 4.320 -0.002 0.000 0.295 81 A C -3.141 174.570 177.584 0.211 0.000 1.067 81 A CA -1.641 50.441 52.037 0.074 0.000 0.683 81 A CB 0.681 19.706 19.000 0.043 0.000 1.281 81 A HN -0.229 nan 8.150 nan 0.000 0.407 82 P HA 0.345 nan 4.420 nan 0.000 0.269 82 P C -0.610 176.757 177.300 0.112 0.000 1.209 82 P CA 0.104 63.288 63.100 0.139 0.000 0.776 82 P CB 0.327 32.094 31.700 0.112 0.000 0.876 83 I N 4.472 125.064 120.570 0.038 0.000 2.441 83 I HA 0.173 4.342 4.170 -0.002 0.000 0.287 83 I C -1.632 174.501 176.117 0.025 0.000 1.049 83 I CA -2.092 59.177 61.300 -0.053 0.000 1.381 83 I CB 0.368 38.133 38.000 -0.391 0.000 1.409 83 I HN 0.228 nan 8.210 nan 0.000 0.523 84 P HA 0.036 nan 4.420 nan 0.000 0.267 84 P C -0.548 176.830 177.300 0.129 0.000 1.200 84 P CA 0.273 63.433 63.100 0.101 0.000 0.772 84 P CB 0.357 32.076 31.700 0.032 0.000 0.855 85 H N 0.263 119.273 119.070 -0.100 0.000 2.544 85 H HA 0.025 4.580 4.556 -0.002 0.000 0.365 85 H C 0.420 175.619 175.328 -0.214 0.000 1.268 85 H CA -0.416 55.472 56.048 -0.267 0.000 1.400 85 H CB 0.381 29.806 29.762 -0.561 0.000 1.538 85 H HN 0.453 nan 8.280 nan 0.000 0.597 86 D N 0.464 120.680 120.400 -0.306 0.000 2.751 86 D HA -0.152 4.488 4.640 -0.002 0.000 0.233 86 D C -1.042 175.267 176.300 0.015 0.000 1.149 86 D CA 1.054 54.947 54.000 -0.178 0.000 0.682 86 D CB -0.958 39.884 40.800 0.070 0.000 1.068 86 D HN 0.482 nan 8.370 nan 0.000 0.429 87 T N 0.729 115.269 114.554 -0.024 0.000 2.921 87 T HA 0.326 4.675 4.350 -0.002 0.000 0.297 87 T C -0.713 174.170 174.700 0.305 0.000 1.013 87 T CA -0.968 61.245 62.100 0.188 0.000 0.990 87 T CB 1.713 70.705 68.868 0.206 0.000 1.023 87 T HN -0.101 nan 8.240 nan 0.000 0.447 88 D N 2.917 123.497 120.400 0.301 0.000 2.350 88 D HA 0.530 5.169 4.640 -0.002 0.000 0.249 88 D C -0.085 176.349 176.300 0.224 0.000 1.119 88 D CA 0.162 54.283 54.000 0.202 0.000 0.886 88 D CB 0.636 41.509 40.800 0.121 0.000 1.195 88 D HN 0.502 nan 8.370 nan 0.000 0.437 89 F N -0.698 119.215 119.950 -0.062 0.000 2.754 89 F HA 0.829 5.355 4.527 -0.002 0.000 0.320 89 F C -1.554 174.098 175.800 -0.247 0.000 1.156 89 F CA -1.282 56.571 58.000 -0.244 0.000 0.950 89 F CB 1.107 39.829 39.000 -0.463 0.000 1.388 89 F HN 0.334 nan 8.300 nan 0.000 0.485 90 A N 0.677 123.473 122.820 -0.040 0.000 2.572 90 A HA 0.830 5.149 4.320 -0.002 0.000 0.295 90 A C -1.262 176.368 177.584 0.077 0.000 1.072 90 A CA -0.204 51.775 52.037 -0.098 0.000 0.691 90 A CB 1.396 20.349 19.000 -0.079 0.000 1.291 90 A HN 1.609 nan 8.150 nan 0.000 0.404 91 S N -0.182 115.551 115.700 0.055 0.000 2.548 91 S HA 0.800 5.269 4.470 -0.002 0.000 0.286 91 S C -0.995 173.724 174.600 0.198 0.000 1.098 91 S CA -0.683 57.626 58.200 0.181 0.000 0.930 91 S CB 1.532 64.860 63.200 0.214 0.000 1.070 91 S HN 1.133 nan 8.310 nan 0.000 0.480 92 V N 2.473 122.554 119.914 0.279 0.000 2.459 92 V HA 0.531 4.650 4.120 -0.002 0.000 0.295 92 V C -0.673 175.558 176.094 0.229 0.000 1.029 92 V CA -0.669 61.771 62.300 0.234 0.000 0.874 92 V CB 1.293 33.279 31.823 0.273 0.000 0.985 92 V HN 0.895 nan 8.190 nan 0.000 0.438 93 I N 4.753 125.460 120.570 0.228 0.000 2.382 93 I HA 0.472 4.641 4.170 -0.002 0.000 0.286 93 I C -0.174 176.080 176.117 0.229 0.000 1.002 93 I CA -0.246 61.182 61.300 0.213 0.000 1.135 93 I CB 1.567 39.678 38.000 0.185 0.000 1.288 93 I HN 0.578 nan 8.210 nan 0.000 0.448 94 Q N 3.948 123.857 119.800 0.181 0.000 2.345 94 Q HA 0.704 5.043 4.340 -0.002 0.000 0.268 94 Q C -0.874 175.212 176.000 0.144 0.000 1.054 94 Q CA -0.741 55.156 55.803 0.158 0.000 0.835 94 Q CB 2.842 31.655 28.738 0.125 0.000 1.339 94 Q HN 0.629 nan 8.270 nan 0.000 0.447 95 S N 0.162 115.942 115.700 0.134 0.000 2.564 95 S HA 0.238 4.707 4.470 -0.002 0.000 0.274 95 S C 0.256 174.910 174.600 0.090 0.000 1.124 95 S CA -0.700 57.566 58.200 0.111 0.000 0.869 95 S CB 0.893 64.163 63.200 0.117 0.000 1.105 95 S HN 0.819 nan 8.310 nan 0.000 0.472 96 N N 1.650 120.397 118.700 0.079 0.000 2.331 96 N HA -0.065 4.674 4.740 -0.002 0.000 0.180 96 N C 0.691 176.227 175.510 0.044 0.000 1.019 96 N CA 1.452 54.542 53.050 0.066 0.000 0.881 96 N CB -0.702 37.836 38.487 0.084 0.000 0.972 96 N HN 0.574 nan 8.380 nan 0.000 0.435 97 V N -3.891 116.044 119.914 0.034 0.000 2.914 97 V HA 0.637 4.756 4.120 -0.002 0.000 0.314 97 V C -3.020 173.108 176.094 0.057 0.000 1.084 97 V CA -2.775 59.543 62.300 0.030 0.000 0.963 97 V CB 1.753 33.577 31.823 0.001 0.000 1.025 97 V HN -0.239 nan 8.190 nan 0.000 0.432 98 P HA 0.394 nan 4.420 nan 0.000 0.265 98 P C -0.458 176.918 177.300 0.126 0.000 1.193 98 P CA 0.340 63.505 63.100 0.109 0.000 0.765 98 P CB 0.227 31.979 31.700 0.085 0.000 0.823 99 I N -0.926 119.775 120.570 0.218 0.000 3.174 99 I HA 0.682 4.851 4.170 -0.002 0.000 0.313 99 I C -1.135 175.101 176.117 0.199 0.000 1.155 99 I CA -1.522 59.863 61.300 0.142 0.000 0.977 99 I CB 2.285 40.319 38.000 0.057 0.000 1.248 99 I HN -0.099 nan 8.210 nan 0.000 0.453 100 V N 3.275 123.170 119.914 -0.031 0.000 2.459 100 V HA 0.554 4.673 4.120 -0.002 0.000 0.295 100 V C -0.215 175.501 176.094 -0.630 0.000 1.029 100 V CA -0.614 61.557 62.300 -0.216 0.000 0.874 100 V CB 1.735 33.517 31.823 -0.069 0.000 0.985 100 V HN 0.536 nan 8.190 nan 0.000 0.438 101 V N 4.744 123.845 119.914 -1.354 0.000 2.531 101 V HA 0.545 4.664 4.120 -0.002 0.000 0.301 101 V C -0.410 175.267 176.094 -0.695 0.000 1.034 101 V CA -0.550 61.128 62.300 -1.036 0.000 0.865 101 V CB 1.689 32.770 31.823 -1.237 0.000 0.995 101 V HN 0.981 nan 8.190 nan 0.000 0.424 102 Q N 3.433 123.014 119.800 -0.365 0.000 2.353 102 Q HA 0.471 4.810 4.340 -0.002 0.000 0.268 102 Q C -1.103 174.837 176.000 -0.101 0.000 1.045 102 Q CA -0.653 55.037 55.803 -0.189 0.000 0.811 102 Q CB 1.795 30.440 28.738 -0.155 0.000 1.305 102 Q HN 0.940 nan 8.270 nan 0.000 0.447 103 H N 3.151 122.150 119.070 -0.118 0.000 2.511 103 H HA 0.497 5.052 4.556 -0.001 0.000 0.328 103 H C -1.248 174.041 175.328 -0.065 0.000 1.044 103 H CA -0.202 55.801 56.048 -0.075 0.000 1.212 103 H CB 1.262 31.025 29.762 0.002 0.000 1.428 103 H HN 0.895 nan 8.280 nan 0.000 0.483 104 T N 0.000 114.329 114.554 -0.375 0.000 3.816 104 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 104 T CA 0.000 61.880 62.100 -0.366 0.000 1.349 104 T CB 0.000 68.748 68.868 -0.199 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658