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 1voq_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 R N -0.132 120.206 120.500 -0.269 0.000 2.831 2 R HA 0.635 4.975 4.340 -0.000 0.000 0.266 2 R C -0.949 174.799 176.300 -0.921 0.000 1.051 2 R CA -1.135 54.721 56.100 -0.406 0.000 0.943 2 R CB 1.565 31.762 30.300 -0.172 0.000 1.228 2 R HN 0.622 nan 8.270 nan 0.000 0.467 3 R N 1.290 121.482 120.500 -0.513 0.000 2.489 3 R HA 0.111 4.451 4.340 -0.000 0.000 0.287 3 R C -0.928 175.128 176.300 -0.407 0.000 1.053 3 R CA 0.626 56.478 56.100 -0.412 0.000 1.036 3 R CB 0.292 30.501 30.300 -0.151 0.000 0.966 3 R HN 0.476 nan 8.270 nan 0.000 0.432 4 Y N 1.576 121.896 120.300 0.033 0.000 3.013 4 Y HA 0.475 5.025 4.550 -0.000 0.000 0.310 4 Y C -0.580 175.355 175.900 0.058 0.000 1.450 4 Y CA -1.183 56.944 58.100 0.044 0.000 1.091 4 Y CB 1.059 39.539 38.460 0.034 0.000 1.373 4 Y HN 0.606 nan 8.280 nan 0.000 0.590 5 E N 0.568 120.938 120.200 0.283 0.000 2.683 5 E HA 0.540 4.890 4.350 -0.000 0.000 0.339 5 E C -2.388 174.333 176.600 0.201 0.000 0.921 5 E CA -0.159 56.373 56.400 0.221 0.000 0.786 5 E CB 1.240 31.105 29.700 0.274 0.000 1.363 5 E HN 0.379 nan 8.360 nan 0.000 0.401 6 V N 3.600 123.600 119.914 0.143 0.000 2.914 6 V HA 0.646 4.766 4.120 -0.000 0.000 0.314 6 V C -0.538 175.667 176.094 0.186 0.000 1.084 6 V CA -1.016 61.368 62.300 0.139 0.000 0.963 6 V CB 2.144 34.010 31.823 0.071 0.000 1.025 6 V HN 0.708 nan 8.190 nan 0.000 0.432 7 N N 2.663 121.501 118.700 0.230 0.000 2.371 7 N HA 0.625 5.365 4.740 -0.000 0.000 0.291 7 N C -1.537 174.063 175.510 0.149 0.000 1.053 7 N CA -0.432 52.791 53.050 0.288 0.000 0.870 7 N CB 2.721 41.452 38.487 0.406 0.000 1.503 7 N HN 0.582 nan 8.380 nan 0.000 0.485 8 I N 0.920 121.551 120.570 0.101 0.000 2.569 8 I HA 0.577 4.747 4.170 -0.000 0.000 0.296 8 I C -0.567 175.496 176.117 -0.090 0.000 1.028 8 I CA -1.152 60.166 61.300 0.030 0.000 1.082 8 I CB 2.248 40.292 38.000 0.072 0.000 1.264 8 I HN 0.207 nan 8.210 nan 0.000 0.429 9 V N 5.746 125.571 119.914 -0.149 0.000 3.049 9 V HA 0.593 4.713 4.120 -0.000 0.000 0.309 9 V C -0.380 175.607 176.094 -0.179 0.000 1.148 9 V CA -0.466 61.644 62.300 -0.317 0.000 0.990 9 V CB 2.013 33.492 31.823 -0.572 0.000 1.039 9 V HN 0.716 nan 8.190 nan 0.000 0.430 10 L N 0.163 121.287 121.223 -0.166 0.000 3.155 10 L HA 0.620 4.960 4.340 -0.000 0.000 0.227 10 L C -0.126 176.713 176.870 -0.052 0.000 1.287 10 L CA -0.495 54.298 54.840 -0.078 0.000 1.500 10 L CB 0.773 42.809 42.059 -0.038 0.000 1.649 10 L HN 0.522 nan 8.230 nan 0.000 0.487 11 N N 2.611 121.300 118.700 -0.019 0.000 2.415 11 N HA 0.254 4.994 4.740 -0.000 0.000 0.246 11 N C -1.964 173.555 175.510 0.015 0.000 1.078 11 N CA -1.295 51.753 53.050 -0.002 0.000 0.942 11 N CB 1.295 39.781 38.487 -0.003 0.000 1.140 11 N HN 0.506 nan 8.380 nan 0.000 0.501 12 P HA -0.032 nan 4.420 nan 0.000 0.239 12 P C 1.035 178.344 177.300 0.015 0.000 1.188 12 P CA 0.279 63.417 63.100 0.063 0.000 0.794 12 P CB 0.166 31.958 31.700 0.152 0.000 0.937 13 N N 1.409 120.117 118.700 0.013 0.000 2.184 13 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 13 N C 0.533 176.033 175.510 -0.016 0.000 1.011 13 N CA 0.736 53.787 53.050 0.001 0.000 0.867 13 N CB -0.969 37.520 38.487 0.002 0.000 0.993 13 N HN 0.207 nan 8.380 nan 0.000 0.433 14 L N 1.519 122.729 121.223 -0.022 0.000 2.417 14 L HA 0.137 4.477 4.340 -0.000 0.000 0.268 14 L C 0.279 177.114 176.870 -0.058 0.000 1.158 14 L CA -0.745 54.076 54.840 -0.032 0.000 0.819 14 L CB 0.321 42.365 42.059 -0.025 0.000 1.112 14 L HN -0.002 nan 8.230 nan 0.000 0.458 15 D N 0.483 120.850 120.400 -0.056 0.000 2.346 15 D HA -0.078 4.562 4.640 -0.000 0.000 0.236 15 D C 0.861 177.101 176.300 -0.100 0.000 1.259 15 D CA -0.036 53.918 54.000 -0.077 0.000 0.898 15 D CB 0.387 41.154 40.800 -0.054 0.000 1.178 15 D HN 0.471 nan 8.370 nan 0.000 0.457 16 Q N 0.409 120.133 119.800 -0.128 0.000 2.268 16 Q HA -0.218 4.122 4.340 -0.000 0.000 0.210 16 Q C 1.447 177.402 176.000 -0.075 0.000 0.988 16 Q CA 1.683 57.404 55.803 -0.137 0.000 0.883 16 Q CB -0.109 28.556 28.738 -0.121 0.000 0.911 16 Q HN 0.440 nan 8.270 nan 0.000 0.430 17 S N -0.124 115.544 115.700 -0.054 0.000 2.361 17 S HA -0.189 4.281 4.470 -0.000 0.000 0.214 17 S C 1.573 176.158 174.600 -0.026 0.000 1.034 17 S CA 1.356 59.537 58.200 -0.032 0.000 1.025 17 S CB -0.383 62.801 63.200 -0.027 0.000 0.996 17 S HN 0.531 nan 8.310 nan 0.000 0.422 18 Q N 0.532 120.316 119.800 -0.027 0.000 2.373 18 Q HA 0.225 4.565 4.340 -0.000 0.000 0.206 18 Q C 1.462 177.451 176.000 -0.018 0.000 0.942 18 Q CA 0.028 55.820 55.803 -0.018 0.000 0.953 18 Q CB -0.034 28.694 28.738 -0.017 0.000 1.022 18 Q HN 0.517 nan 8.270 nan 0.000 0.502 19 L N -1.851 119.355 121.223 -0.029 0.000 2.575 19 L HA 0.399 4.739 4.340 -0.000 0.000 0.228 19 L C 1.000 177.879 176.870 0.014 0.000 1.075 19 L CA 0.527 55.352 54.840 -0.024 0.000 0.867 19 L CB 0.450 42.455 42.059 -0.091 0.000 1.097 19 L HN 0.067 nan 8.230 nan 0.000 0.485 20 A N -0.716 122.110 122.820 0.010 0.000 2.606 20 A HA 0.242 4.562 4.320 -0.000 0.000 0.290 20 A C 1.209 178.813 177.584 0.034 0.000 1.174 20 A CA -0.216 51.849 52.037 0.046 0.000 0.958 20 A CB -0.008 19.019 19.000 0.045 0.000 1.194 20 A HN 0.338 nan 8.150 nan 0.000 0.526 21 L N -0.366 120.867 121.223 0.017 0.000 2.095 21 L HA 0.066 4.406 4.340 -0.000 0.000 0.204 21 L C 1.886 178.759 176.870 0.005 0.000 1.080 21 L CA 1.881 56.725 54.840 0.007 0.000 0.759 21 L CB -0.238 41.820 42.059 -0.001 0.000 0.914 21 L HN 0.342 nan 8.230 nan 0.000 0.439 22 E N 0.346 120.553 120.200 0.011 0.000 2.273 22 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 22 E C 2.003 178.598 176.600 -0.009 0.000 1.002 22 E CA 0.979 57.380 56.400 0.002 0.000 0.828 22 E CB -0.225 29.483 29.700 0.013 0.000 0.747 22 E HN 0.587 nan 8.360 nan 0.000 0.491 23 K N 0.713 121.125 120.400 0.020 0.000 2.063 23 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 23 K C 2.081 178.643 176.600 -0.063 0.000 1.048 23 K CA 1.267 57.556 56.287 0.003 0.000 0.928 23 K CB -0.060 32.487 32.500 0.079 0.000 0.713 23 K HN -0.036 nan 8.250 nan 0.000 0.442 24 E N 1.085 121.263 120.200 -0.036 0.000 2.049 24 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 24 E C 1.828 178.384 176.600 -0.072 0.000 1.007 24 E CA 1.257 57.629 56.400 -0.047 0.000 0.809 24 E CB -0.308 29.377 29.700 -0.026 0.000 0.749 24 E HN 0.304 nan 8.360 nan 0.000 0.450 25 I N 0.306 120.835 120.570 -0.067 0.000 2.530 25 I HA -0.237 3.933 4.170 -0.000 0.000 0.257 25 I C 1.855 177.886 176.117 -0.144 0.000 1.179 25 I CA 0.881 62.133 61.300 -0.081 0.000 1.440 25 I CB -0.337 37.628 38.000 -0.058 0.000 1.087 25 I HN 0.100 nan 8.210 nan 0.000 0.440 26 I N -0.128 120.334 120.570 -0.180 0.000 2.703 26 I HA -0.157 4.013 4.170 -0.000 0.000 0.259 26 I C 2.463 178.406 176.117 -0.289 0.000 1.151 26 I CA 0.439 61.569 61.300 -0.284 0.000 1.470 26 I CB -0.383 37.387 38.000 -0.383 0.000 1.112 26 I HN 0.184 nan 8.210 nan 0.000 0.437 27 Q N 1.124 120.798 119.800 -0.210 0.000 2.061 27 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 27 Q C 2.194 178.109 176.000 -0.141 0.000 0.984 27 Q CA 1.524 57.230 55.803 -0.162 0.000 0.846 27 Q CB -0.751 27.925 28.738 -0.102 0.000 0.902 27 Q HN 0.477 nan 8.270 nan 0.000 0.421 28 R N 0.384 120.810 120.500 -0.123 0.000 2.241 28 R HA -0.036 4.304 4.340 -0.000 0.000 0.224 28 R C 1.472 177.701 176.300 -0.120 0.000 1.101 28 R CA 0.994 57.049 56.100 -0.076 0.000 0.995 28 R CB 0.002 30.276 30.300 -0.043 0.000 0.870 28 R HN 0.231 nan 8.270 nan 0.000 0.463 29 A N -0.352 122.268 122.820 -0.333 0.000 2.308 29 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 29 A C 1.570 178.887 177.584 -0.446 0.000 1.216 29 A CA -0.098 51.456 52.037 -0.806 0.000 0.864 29 A CB 0.213 18.572 19.000 -1.067 0.000 0.902 29 A HN 0.263 nan 8.150 nan 0.000 0.499 30 L N -1.215 119.877 121.223 -0.217 0.000 2.316 30 L HA 0.085 4.425 4.340 -0.000 0.000 0.207 30 L C 2.095 178.947 176.870 -0.029 0.000 1.070 30 L CA 0.560 55.325 54.840 -0.124 0.000 0.820 30 L CB -0.123 41.850 42.059 -0.143 0.000 0.992 30 L HN 0.219 nan 8.230 nan 0.000 0.466 31 E N -0.524 119.670 120.200 -0.010 0.000 2.175 31 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 31 E C 0.892 177.532 176.600 0.066 0.000 0.934 31 E CA 0.362 56.774 56.400 0.020 0.000 0.870 31 E CB -0.389 29.313 29.700 0.003 0.000 0.838 31 E HN 0.332 nan 8.360 nan 0.000 0.474 32 N N 0.013 118.767 118.700 0.089 0.000 2.542 32 N HA -0.052 4.688 4.740 -0.000 0.000 0.234 32 N C -0.922 174.756 175.510 0.279 0.000 1.257 32 N CA -0.025 53.104 53.050 0.132 0.000 0.883 32 N CB 0.013 38.566 38.487 0.110 0.000 1.197 32 N HN -0.051 nan 8.380 nan 0.000 0.488 33 Y N -0.435 119.856 120.300 -0.016 0.000 2.511 33 Y HA 0.272 4.822 4.550 -0.000 0.000 0.356 33 Y C 1.035 176.933 175.900 -0.002 0.000 1.002 33 Y CA -0.188 57.906 58.100 -0.010 0.000 1.127 33 Y CB 0.585 39.037 38.460 -0.012 0.000 1.137 33 Y HN 0.227 nan 8.280 nan 0.000 0.652 34 G N 1.445 110.247 108.800 0.003 0.000 4.862 34 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.344 34 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.344 34 G C 1.353 176.267 174.900 0.024 0.000 1.365 34 G CA 1.128 46.224 45.100 -0.007 0.000 1.066 34 G HN 0.818 nan 8.290 nan 0.000 0.808 35 A N -0.413 122.433 122.820 0.043 0.000 3.187 35 A HA 0.685 5.005 4.320 -0.000 0.000 0.172 35 A C 1.497 179.101 177.584 0.033 0.000 1.530 35 A CA 2.817 54.873 52.037 0.032 0.000 0.741 35 A CB -0.036 18.982 19.000 0.030 0.000 1.079 35 A HN 1.224 nan 8.150 nan 0.000 0.486 36 R N -4.451 116.067 120.500 0.029 0.000 3.972 36 R HA 0.555 4.895 4.340 -0.000 0.000 0.228 36 R C -1.198 175.105 176.300 0.005 0.000 0.975 36 R CA 0.305 56.414 56.100 0.016 0.000 0.768 36 R CB 0.383 30.684 30.300 0.002 0.000 1.640 36 R HN 0.501 nan 8.270 nan 0.000 0.384 37 V N -0.184 119.721 119.914 -0.015 0.000 3.204 37 V HA 0.645 4.765 4.120 -0.000 0.000 0.316 37 V C 0.018 176.092 176.094 -0.033 0.000 1.160 37 V CA -0.637 61.644 62.300 -0.032 0.000 1.044 37 V CB 1.952 33.748 31.823 -0.046 0.000 1.136 37 V HN 0.710 nan 8.190 nan 0.000 0.455 38 E N 0.107 120.282 120.200 -0.042 0.000 4.286 38 E HA 0.376 4.726 4.350 -0.000 0.000 0.240 38 E C -0.881 175.699 176.600 -0.033 0.000 1.038 38 E CA -0.718 55.660 56.400 -0.037 0.000 1.074 38 E CB 0.864 30.539 29.700 -0.042 0.000 2.386 38 E HN 0.731 nan 8.360 nan 0.000 0.487 39 K N 0.603 120.981 120.400 -0.037 0.000 2.295 39 K HA 0.719 5.039 4.320 -0.000 0.000 0.239 39 K C -1.076 175.482 176.600 -0.070 0.000 0.991 39 K CA -0.760 55.509 56.287 -0.030 0.000 0.845 39 K CB 2.497 34.997 32.500 0.000 0.000 1.197 39 K HN 0.187 nan 8.250 nan 0.000 0.441 40 V N 0.727 120.614 119.914 -0.045 0.000 2.789 40 V HA 0.346 4.466 4.120 -0.000 0.000 0.300 40 V C -1.941 174.153 176.094 0.001 0.000 1.184 40 V CA -0.244 62.011 62.300 -0.075 0.000 0.930 40 V CB 1.955 33.783 31.823 0.008 0.000 1.041 40 V HN 1.004 nan 8.190 nan 0.000 0.430 41 E N 3.990 124.199 120.200 0.016 0.000 2.392 41 E HA 0.582 4.932 4.350 -0.000 0.000 0.269 41 E C -1.442 175.301 176.600 0.238 0.000 0.924 41 E CA -0.835 55.684 56.400 0.198 0.000 0.784 41 E CB 2.979 32.915 29.700 0.394 0.000 1.292 41 E HN 0.744 nan 8.360 nan 0.000 0.447 42 E N 2.342 122.654 120.200 0.188 0.000 2.241 42 E HA 0.112 4.462 4.350 -0.000 0.000 0.263 42 E C 0.165 176.825 176.600 0.099 0.000 0.882 42 E CA -0.476 56.000 56.400 0.126 0.000 0.769 42 E CB 0.963 30.684 29.700 0.035 0.000 1.185 42 E HN 0.379 nan 8.360 nan 0.000 0.415 43 L N 3.936 125.210 121.223 0.086 0.000 2.265 43 L HA -0.088 4.252 4.340 -0.000 0.000 0.215 43 L C 1.511 178.360 176.870 -0.034 0.000 1.117 43 L CA 2.557 57.391 54.840 -0.011 0.000 0.782 43 L CB -1.527 40.504 42.059 -0.047 0.000 0.914 43 L HN 1.055 nan 8.230 nan 0.000 0.441 44 G N 0.190 108.966 108.800 -0.041 0.000 5.306 44 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.318 44 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.318 44 G C 0.312 175.129 174.900 -0.138 0.000 1.413 44 G CA 0.371 45.447 45.100 -0.040 0.000 0.981 44 G HN 0.309 nan 8.290 nan 0.000 0.788 45 L N -0.170 121.006 121.223 -0.078 0.000 2.845 45 L HA 0.694 5.034 4.340 -0.000 0.000 0.253 45 L C -1.082 175.739 176.870 -0.082 0.000 0.959 45 L CA -0.664 54.135 54.840 -0.068 0.000 1.001 45 L CB 1.510 43.611 42.059 0.070 0.000 1.374 45 L HN 0.442 nan 8.230 nan 0.000 0.469 46 R N 3.582 123.975 120.500 -0.178 0.000 2.409 46 R HA 0.527 4.867 4.340 -0.000 0.000 0.313 46 R C -0.668 175.445 176.300 -0.312 0.000 0.953 46 R CA -0.743 55.224 56.100 -0.223 0.000 0.849 46 R CB 1.244 31.393 30.300 -0.252 0.000 1.171 46 R HN 0.382 nan 8.270 nan 0.000 0.458 47 R N 3.066 123.453 120.500 -0.188 0.000 2.619 47 R HA -0.048 4.292 4.340 -0.000 0.000 0.268 47 R C 0.826 176.983 176.300 -0.238 0.000 0.990 47 R CA 0.267 56.267 56.100 -0.168 0.000 1.092 47 R CB 0.046 30.293 30.300 -0.088 0.000 0.935 47 R HN 0.619 nan 8.270 nan 0.000 0.415 48 L N 0.896 121.985 121.223 -0.223 0.000 1.851 48 L HA -0.105 4.235 4.340 -0.000 0.000 0.228 48 L C 1.634 178.447 176.870 -0.095 0.000 1.095 48 L CA 1.875 56.591 54.840 -0.207 0.000 1.147 48 L CB -0.335 41.632 42.059 -0.153 0.000 1.019 48 L HN 0.800 nan 8.230 nan 0.000 0.580 49 A N -2.631 120.174 122.820 -0.026 0.000 1.649 49 A HA 0.182 4.502 4.320 -0.000 0.000 0.176 49 A C -0.603 177.059 177.584 0.131 0.000 1.524 49 A CA -0.018 52.064 52.037 0.074 0.000 1.448 49 A CB -0.197 18.905 19.000 0.170 0.000 1.334 49 A HN 0.423 nan 8.150 nan 0.000 0.693 50 Y N 0.978 121.272 120.300 -0.010 0.000 2.528 50 Y HA 0.804 5.354 4.550 -0.000 0.000 0.335 50 Y C -2.885 173.021 175.900 0.010 0.000 1.093 50 Y CA -3.959 54.141 58.100 -0.000 0.000 1.134 50 Y CB 0.122 38.583 38.460 0.002 0.000 1.253 50 Y HN 0.181 nan 8.280 nan 0.000 0.478 51 P HA 0.306 nan 4.420 nan 0.000 0.271 51 P C -0.803 176.335 177.300 -0.269 0.000 1.216 51 P CA 0.429 63.436 63.100 -0.155 0.000 0.776 51 P CB 1.429 33.115 31.700 -0.023 0.000 0.881 52 I N 0.238 120.667 120.570 -0.236 0.000 2.994 52 I HA 0.452 4.622 4.170 -0.000 0.000 0.306 52 I C 0.433 176.508 176.117 -0.071 0.000 1.195 52 I CA -1.276 59.918 61.300 -0.175 0.000 1.001 52 I CB 1.957 39.808 38.000 -0.247 0.000 1.244 52 I HN 0.421 nan 8.210 nan 0.000 0.437 53 A N 3.360 126.162 122.820 -0.031 0.000 2.816 53 A HA -0.226 4.094 4.320 -0.000 0.000 0.270 53 A C 0.628 178.208 177.584 -0.007 0.000 1.413 53 A CA 1.303 53.333 52.037 -0.011 0.000 0.866 53 A CB -1.596 17.398 19.000 -0.010 0.000 1.032 53 A HN 0.819 nan 8.150 nan 0.000 0.642 54 K N -1.385 119.011 120.400 -0.007 0.000 3.162 54 K HA -0.180 4.140 4.320 -0.000 0.000 0.268 54 K C -0.514 176.083 176.600 -0.004 0.000 1.062 54 K CA 1.379 57.666 56.287 0.000 0.000 0.769 54 K CB -2.224 30.279 32.500 0.006 0.000 1.274 54 K HN 1.255 nan 8.250 nan 0.000 0.478 55 D N -0.420 119.971 120.400 -0.016 0.000 2.633 55 D HA 0.083 4.723 4.640 -0.000 0.000 0.198 55 D C -2.557 173.725 176.300 -0.030 0.000 1.273 55 D CA -0.838 53.154 54.000 -0.012 0.000 0.830 55 D CB 1.685 42.484 40.800 -0.001 0.000 1.771 55 D HN -0.139 nan 8.370 nan 0.000 0.547 56 P HA 0.085 nan 4.420 nan 0.000 0.258 56 P C -0.430 176.855 177.300 -0.024 0.000 1.403 56 P CA 0.274 63.351 63.100 -0.038 0.000 0.826 56 P CB 0.441 32.132 31.700 -0.015 0.000 1.414 57 Q N -0.830 118.967 119.800 -0.004 0.000 2.587 57 Q HA 0.835 5.175 4.340 -0.000 0.000 0.293 57 Q C -0.007 176.031 176.000 0.064 0.000 1.083 57 Q CA -0.744 55.073 55.803 0.023 0.000 0.792 57 Q CB 1.971 30.726 28.738 0.029 0.000 1.484 57 Q HN 0.074 nan 8.270 nan 0.000 0.446 58 G N -0.682 108.187 108.800 0.114 0.000 2.313 58 G HA2 0.321 4.281 3.960 -0.000 0.000 0.296 58 G HA3 0.321 4.281 3.960 -0.000 0.000 0.296 58 G C -2.562 172.517 174.900 0.299 0.000 1.356 58 G CA -0.676 44.543 45.100 0.197 0.000 0.833 58 G HN 0.412 nan 8.290 nan 0.000 0.552 59 Y N -0.345 120.068 120.300 0.188 0.000 2.485 59 Y HA 0.855 5.405 4.550 -0.000 0.000 0.345 59 Y C -1.445 174.611 175.900 0.261 0.000 0.998 59 Y CA -1.625 56.587 58.100 0.188 0.000 1.059 59 Y CB 1.831 40.334 38.460 0.070 0.000 1.234 59 Y HN 0.510 nan 8.280 nan 0.000 0.461 60 F N 4.317 123.777 119.950 -0.817 0.000 2.620 60 F HA 0.800 5.327 4.527 -0.000 0.000 0.320 60 F C -1.045 174.351 175.800 -0.673 0.000 1.069 60 F CA -0.828 56.837 58.000 -0.559 0.000 0.953 60 F CB 1.912 40.737 39.000 -0.293 0.000 1.322 60 F HN 0.416 nan 8.300 nan 0.000 0.479 61 L N -0.419 120.677 121.223 -0.211 0.000 2.669 61 L HA 0.561 4.901 4.340 -0.000 0.000 0.255 61 L C -1.990 174.852 176.870 -0.048 0.000 1.123 61 L CA -0.826 53.897 54.840 -0.195 0.000 0.941 61 L CB 2.820 44.725 42.059 -0.256 0.000 1.552 61 L HN 0.728 nan 8.230 nan 0.000 0.394 62 W N -0.275 120.722 121.300 -0.504 0.000 3.319 62 W HA 0.598 5.258 4.660 -0.000 0.000 0.300 62 W C -2.305 173.853 176.519 -0.600 0.000 1.244 62 W CA -0.661 56.449 57.345 -0.391 0.000 1.193 62 W CB 0.730 30.097 29.460 -0.155 0.000 1.359 62 W HN 0.299 nan 8.180 nan 0.000 0.568 63 Y N 1.740 121.431 120.300 -1.015 0.000 2.818 63 Y HA 0.650 5.200 4.550 -0.000 0.000 0.322 63 Y C -0.634 174.545 175.900 -1.202 0.000 1.323 63 Y CA -1.197 56.320 58.100 -0.971 0.000 1.090 63 Y CB 2.116 40.323 38.460 -0.421 0.000 1.328 63 Y HN 0.443 nan 8.280 nan 0.000 0.482 64 Q N 1.544 121.072 119.800 -0.454 0.000 2.429 64 Q HA 0.630 4.970 4.340 -0.000 0.000 0.247 64 Q C -2.020 173.909 176.000 -0.118 0.000 0.915 64 Q CA -0.442 55.199 55.803 -0.271 0.000 0.971 64 Q CB 2.061 30.616 28.738 -0.306 0.000 1.468 64 Q HN 0.664 nan 8.270 nan 0.000 0.439 65 V N -0.241 119.661 119.914 -0.020 0.000 3.089 65 V HA 0.758 4.878 4.120 -0.000 0.000 0.312 65 V C -1.315 174.817 176.094 0.063 0.000 1.433 65 V CA -0.809 61.491 62.300 -0.001 0.000 1.025 65 V CB 1.999 33.805 31.823 -0.027 0.000 1.077 65 V HN 0.793 nan 8.190 nan 0.000 0.478 66 E N 0.390 120.629 120.200 0.066 0.000 2.290 66 E HA 0.745 5.095 4.350 -0.000 0.000 0.274 66 E C -1.199 175.521 176.600 0.200 0.000 0.889 66 E CA -0.749 55.666 56.400 0.025 0.000 0.760 66 E CB 2.182 31.809 29.700 -0.122 0.000 1.206 66 E HN 0.966 nan 8.360 nan 0.000 0.419 67 M N 1.197 121.059 119.600 0.437 0.000 2.773 67 M HA 0.624 5.104 4.480 -0.000 0.000 0.270 67 M C -2.869 173.633 176.300 0.336 0.000 1.238 67 M CA -2.143 53.373 55.300 0.360 0.000 0.832 67 M CB 2.229 35.028 32.600 0.331 0.000 1.672 67 M HN 0.066 nan 8.290 nan 0.000 0.480 68 P HA 0.094 nan 4.420 nan 0.000 0.271 68 P C -0.187 177.159 177.300 0.075 0.000 1.226 68 P CA 0.094 63.247 63.100 0.089 0.000 0.765 68 P CB 0.543 32.218 31.700 -0.041 0.000 0.835 69 E N 3.691 123.937 120.200 0.077 0.000 2.114 69 E HA -0.327 4.023 4.350 -0.000 0.000 0.199 69 E C 0.964 177.562 176.600 -0.004 0.000 1.008 69 E CA 1.639 58.055 56.400 0.027 0.000 0.810 69 E CB -0.646 29.080 29.700 0.043 0.000 0.739 69 E HN 0.502 nan 8.360 nan 0.000 0.456 70 D N 1.277 121.672 120.400 -0.007 0.000 2.084 70 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 70 D C 1.905 178.193 176.300 -0.021 0.000 0.990 70 D CA 0.921 54.909 54.000 -0.020 0.000 0.826 70 D CB -0.492 40.289 40.800 -0.033 0.000 0.971 70 D HN 0.071 nan 8.370 nan 0.000 0.453 71 R N 0.619 121.100 120.500 -0.031 0.000 2.328 71 R HA 0.041 4.381 4.340 -0.000 0.000 0.207 71 R C 2.358 178.703 176.300 0.075 0.000 1.056 71 R CA 0.012 56.114 56.100 0.004 0.000 1.016 71 R CB -0.604 29.642 30.300 -0.090 0.000 0.872 71 R HN 0.267 nan 8.270 nan 0.000 0.471 72 V N 1.489 121.422 119.914 0.032 0.000 2.307 72 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 72 V C 1.408 177.499 176.094 -0.006 0.000 1.045 72 V CA 1.439 63.737 62.300 -0.003 0.000 1.024 72 V CB -0.403 31.371 31.823 -0.083 0.000 0.651 72 V HN 0.311 nan 8.190 nan 0.000 0.449 73 N N 1.356 120.051 118.700 -0.009 0.000 2.601 73 N HA -0.065 4.675 4.740 -0.000 0.000 0.201 73 N C 0.545 176.059 175.510 0.006 0.000 1.355 73 N CA 1.160 54.206 53.050 -0.006 0.000 0.880 73 N CB -0.139 38.343 38.487 -0.008 0.000 1.071 73 N HN 0.802 nan 8.380 nan 0.000 0.454 74 D N -2.117 118.295 120.400 0.019 0.000 2.107 74 D HA -0.076 4.564 4.640 -0.000 0.000 0.458 74 D C 1.480 177.806 176.300 0.044 0.000 0.958 74 D CA -0.393 53.624 54.000 0.028 0.000 0.966 74 D CB -0.301 40.517 40.800 0.031 0.000 1.526 74 D HN -0.031 nan 8.370 nan 0.000 0.505 75 L N 2.006 123.267 121.223 0.062 0.000 1.994 75 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 75 L C 2.333 179.204 176.870 0.002 0.000 1.071 75 L CA 2.581 57.455 54.840 0.056 0.000 0.745 75 L CB -0.880 41.226 42.059 0.078 0.000 0.892 75 L HN 0.098 nan 8.230 nan 0.000 0.431 76 A N -0.101 122.718 122.820 -0.002 0.000 1.970 76 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 76 A C 2.084 179.667 177.584 -0.001 0.000 1.170 76 A CA 0.524 52.557 52.037 -0.007 0.000 0.645 76 A CB -0.320 18.676 19.000 -0.007 0.000 0.816 76 A HN 0.482 nan 8.150 nan 0.000 0.447 77 R N 0.108 120.610 120.500 0.003 0.000 2.092 77 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 77 R C 1.790 178.093 176.300 0.005 0.000 1.119 77 R CA 1.357 57.459 56.100 0.005 0.000 0.970 77 R CB -0.857 29.447 30.300 0.007 0.000 0.864 77 R HN 0.592 nan 8.270 nan 0.000 0.440 78 E N 1.546 121.750 120.200 0.007 0.000 2.164 78 E HA -0.197 4.153 4.350 -0.000 0.000 0.206 78 E C 1.651 178.250 176.600 -0.001 0.000 1.032 78 E CA 1.690 58.094 56.400 0.006 0.000 0.832 78 E CB -0.160 29.544 29.700 0.007 0.000 0.742 78 E HN 0.457 nan 8.360 nan 0.000 0.460 79 L N -1.745 119.475 121.223 -0.005 0.000 2.642 79 L HA 0.304 4.644 4.340 -0.000 0.000 0.233 79 L C 2.527 179.395 176.870 -0.003 0.000 1.077 79 L CA 0.063 54.899 54.840 -0.006 0.000 0.879 79 L CB -0.139 41.914 42.059 -0.010 0.000 1.151 79 L HN -0.049 nan 8.230 nan 0.000 0.495 80 R N 1.055 121.554 120.500 -0.001 0.000 2.148 80 R HA -0.055 4.285 4.340 -0.000 0.000 0.227 80 R C 2.189 178.490 176.300 0.002 0.000 1.103 80 R CA 1.106 57.206 56.100 0.000 0.000 0.983 80 R CB -0.105 30.197 30.300 0.003 0.000 0.874 80 R HN 0.279 nan 8.270 nan 0.000 0.451 81 I N 0.593 121.164 120.570 0.002 0.000 2.127 81 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 81 I C 1.109 177.228 176.117 0.002 0.000 1.075 81 I CA 1.227 62.529 61.300 0.003 0.000 1.334 81 I CB -0.260 37.742 38.000 0.003 0.000 1.040 81 I HN 0.129 nan 8.210 nan 0.000 0.405 82 R N 1.392 121.892 120.500 0.001 0.000 2.905 82 R HA -0.075 4.265 4.340 -0.000 0.000 0.273 82 R C 0.698 176.998 176.300 -0.000 0.000 1.033 82 R CA -0.098 56.002 56.100 0.000 0.000 1.182 82 R CB 0.129 30.428 30.300 -0.001 0.000 1.097 82 R HN 0.143 nan 8.270 nan 0.000 0.504 83 D N 0.526 120.926 120.400 -0.000 0.000 2.392 83 D HA -0.080 4.560 4.640 -0.000 0.000 0.228 83 D C 0.779 177.077 176.300 -0.003 0.000 1.003 83 D CA 0.745 54.745 54.000 -0.000 0.000 0.917 83 D CB 0.009 40.810 40.800 0.001 0.000 0.890 83 D HN 0.341 nan 8.370 nan 0.000 0.532 84 N N 0.090 118.788 118.700 -0.004 0.000 2.141 84 N HA -0.049 4.691 4.740 -0.000 0.000 0.187 84 N C 0.513 176.015 175.510 -0.014 0.000 1.068 84 N CA 0.272 53.317 53.050 -0.008 0.000 0.906 84 N CB -0.627 37.856 38.487 -0.006 0.000 1.069 84 N HN -0.062 nan 8.380 nan 0.000 0.461 85 V N 2.774 122.680 119.914 -0.014 0.000 2.694 85 V HA -0.051 4.069 4.120 -0.000 0.000 0.306 85 V C 1.614 177.700 176.094 -0.013 0.000 1.054 85 V CA 0.671 62.959 62.300 -0.020 0.000 1.161 85 V CB 0.567 32.382 31.823 -0.012 0.000 0.916 85 V HN 0.611 nan 8.190 nan 0.000 0.490 86 R N 2.540 123.030 120.500 -0.017 0.000 2.582 86 R HA 0.324 4.664 4.340 -0.000 0.000 0.285 86 R C -0.027 176.277 176.300 0.006 0.000 0.940 86 R CA -0.524 55.574 56.100 -0.003 0.000 1.072 86 R CB 0.852 31.151 30.300 -0.002 0.000 1.527 86 R HN 0.509 nan 8.270 nan 0.000 0.538 87 R N 1.306 121.806 120.500 0.000 0.000 2.533 87 R HA 0.554 4.894 4.340 -0.000 0.000 0.288 87 R C -1.394 174.918 176.300 0.020 0.000 1.039 87 R CA -0.745 55.367 56.100 0.019 0.000 0.909 87 R CB 2.557 32.878 30.300 0.035 0.000 1.195 87 R HN -0.048 nan 8.270 nan 0.000 0.438 88 V N 2.728 122.663 119.914 0.034 0.000 3.049 88 V HA 0.580 4.700 4.120 -0.000 0.000 0.309 88 V C -0.928 175.198 176.094 0.054 0.000 1.148 88 V CA -0.850 61.476 62.300 0.043 0.000 0.990 88 V CB 2.549 34.389 31.823 0.028 0.000 1.039 88 V HN 0.636 nan 8.190 nan 0.000 0.430 89 M N 3.427 123.071 119.600 0.073 0.000 2.150 89 M HA 0.505 4.985 4.480 -0.000 0.000 0.255 89 M C -1.245 175.104 176.300 0.082 0.000 0.963 89 M CA -0.035 55.309 55.300 0.074 0.000 1.033 89 M CB 1.594 34.248 32.600 0.091 0.000 2.007 89 M HN 0.406 nan 8.290 nan 0.000 0.462 90 V N 4.062 124.000 119.914 0.041 0.000 2.498 90 V HA 0.732 4.852 4.120 -0.000 0.000 0.279 90 V C -0.427 175.687 176.094 0.033 0.000 1.048 90 V CA -0.581 61.730 62.300 0.018 0.000 0.967 90 V CB 1.491 33.271 31.823 -0.072 0.000 0.988 90 V HN 0.552 nan 8.190 nan 0.000 0.473 91 V N 4.977 124.945 119.914 0.089 0.000 2.532 91 V HA 0.278 4.398 4.120 -0.000 0.000 0.294 91 V C -0.113 176.111 176.094 0.217 0.000 1.036 91 V CA -1.234 61.140 62.300 0.124 0.000 0.876 91 V CB 1.779 33.681 31.823 0.132 0.000 1.012 91 V HN 0.859 nan 8.190 nan 0.000 0.432 92 K N 2.812 123.369 120.400 0.260 0.000 2.319 92 K HA 0.197 4.517 4.320 -0.000 0.000 0.277 92 K C 0.370 177.099 176.600 0.215 0.000 1.111 92 K CA 0.155 56.690 56.287 0.413 0.000 1.093 92 K CB 0.160 32.868 32.500 0.346 0.000 0.910 92 K HN 0.608 nan 8.250 nan 0.000 0.452 93 S N 2.337 118.145 115.700 0.179 0.000 2.610 93 S HA 0.138 4.608 4.470 -0.000 0.000 0.273 93 S C 0.762 175.401 174.600 0.064 0.000 1.274 93 S CA -0.585 57.686 58.200 0.118 0.000 1.023 93 S CB 1.714 64.990 63.200 0.126 0.000 0.962 93 S HN 0.793 nan 8.310 nan 0.000 0.523 94 Q N 0.105 119.940 119.800 0.059 0.000 1.700 94 Q HA 0.107 4.447 4.340 -0.000 0.000 0.157 94 Q C -1.234 174.791 176.000 0.042 0.000 0.667 94 Q CA 0.166 55.990 55.803 0.035 0.000 0.718 94 Q CB 0.377 29.131 28.738 0.028 0.000 1.160 94 Q HN 0.568 nan 8.270 nan 0.000 0.356 95 E N 0.990 121.224 120.200 0.057 0.000 2.675 95 E HA 0.142 4.492 4.350 -0.000 0.000 0.388 95 E C -2.120 174.532 176.600 0.087 0.000 1.064 95 E CA -0.379 56.058 56.400 0.062 0.000 0.749 95 E CB 0.964 30.696 29.700 0.054 0.000 1.534 95 E HN 0.383 nan 8.360 nan 0.000 0.388 96 P HA 0.256 nan 4.420 nan 0.000 0.206 96 P C -0.363 177.070 177.300 0.221 0.000 1.093 96 P CA 0.295 63.475 63.100 0.133 0.000 0.703 96 P CB 0.332 32.101 31.700 0.114 0.000 0.622 97 F N -1.848 118.114 119.950 0.018 0.000 2.708 97 F HA 0.554 5.081 4.527 -0.000 0.000 0.309 97 F C -2.119 173.686 175.800 0.008 0.000 1.120 97 F CA -1.118 56.890 58.000 0.012 0.000 0.978 97 F CB 0.764 39.770 39.000 0.011 0.000 1.283 97 F HN 0.060 nan 8.300 nan 0.000 0.439 98 L N 3.889 124.435 121.223 -1.129 0.000 2.362 98 L HA 0.774 5.114 4.340 -0.000 0.000 0.271 98 L C -0.112 176.048 176.870 -1.182 0.000 1.002 98 L CA -1.158 53.154 54.840 -0.879 0.000 0.818 98 L CB 2.096 43.915 42.059 -0.400 0.000 1.298 98 L HN 0.923 nan 8.230 nan 0.000 0.420 99 A N 3.481 125.932 122.820 -0.614 0.000 3.051 99 A HA 0.058 4.378 4.320 -0.000 0.000 0.275 99 A C 0.680 178.144 177.584 -0.200 0.000 1.900 99 A CA 0.205 52.050 52.037 -0.321 0.000 1.496 99 A CB -0.997 17.920 19.000 -0.138 0.000 1.013 99 A HN 0.851 nan 8.150 nan 0.000 0.611 100 N N -0.627 117.952 118.700 -0.201 0.000 2.641 100 N HA -0.162 4.578 4.740 -0.000 0.000 0.267 100 N C -0.280 175.175 175.510 -0.093 0.000 1.087 100 N CA 1.112 54.112 53.050 -0.083 0.000 0.731 100 N CB -1.133 37.342 38.487 -0.019 0.000 0.886 100 N HN 1.486 nan 8.380 nan 0.000 0.547 101 A N 0.000 122.746 122.820 -0.123 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 101 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486