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 2ol3_1_B DATA FIRST_RESID 1 DATA SEQUENCE VTLLEQNPRW RLVPRGQAVN LRcILKNSQP WMSWYQQDLQ KQLQWLFTLR DATA SEQUENCE SPGDKEVKSL PGADYLATRV TDTELRLQVA NMSQGRTXXL YcTCSADRVG DATA SEQUENCE XXNXTLYFGE GSRLIVV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.009 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.833 31.823 0.017 0.000 1.184 2 T N -0.678 113.883 114.554 0.011 0.000 2.895 2 T HA 0.677 5.024 4.350 -0.003 0.000 0.283 2 T C 0.925 175.621 174.700 -0.007 0.000 1.014 2 T CA -0.598 61.513 62.100 0.018 0.000 1.037 2 T CB 2.114 71.005 68.868 0.038 0.000 1.006 2 T HN -0.097 nan 8.240 nan 0.000 0.468 3 L N 1.124 122.336 121.223 -0.019 0.000 2.034 3 L HA 0.254 4.592 4.340 -0.003 0.000 0.203 3 L C 0.754 177.608 176.870 -0.027 0.000 1.074 3 L CA 1.248 56.056 54.840 -0.054 0.000 0.748 3 L CB -1.662 40.329 42.059 -0.113 0.000 0.905 3 L HN 0.595 nan 8.230 nan 0.000 0.439 4 L N -0.748 120.476 121.223 0.003 0.000 2.334 4 L HA 0.433 4.771 4.340 -0.003 0.000 0.270 4 L C 0.172 177.052 176.870 0.018 0.000 1.018 4 L CA 0.031 54.872 54.840 0.002 0.000 0.811 4 L CB 1.340 43.401 42.059 0.003 0.000 1.271 4 L HN 0.036 nan 8.230 nan 0.000 0.443 5 E N 1.667 121.872 120.200 0.009 0.000 2.235 5 E HA 0.262 4.610 4.350 -0.003 0.000 0.252 5 E C -1.358 175.257 176.600 0.023 0.000 0.886 5 E CA -0.514 55.894 56.400 0.014 0.000 0.767 5 E CB 1.203 30.904 29.700 0.002 0.000 1.205 5 E HN 0.573 nan 8.360 nan 0.000 0.421 6 Q N 3.127 122.948 119.800 0.037 0.000 2.271 6 Q HA 0.335 4.673 4.340 -0.003 0.000 0.258 6 Q C -1.123 174.889 176.000 0.021 0.000 0.936 6 Q CA -0.556 55.283 55.803 0.061 0.000 0.909 6 Q CB 1.097 29.887 28.738 0.088 0.000 1.253 6 Q HN 0.606 nan 8.270 nan 0.000 0.440 7 N N 2.250 120.966 118.700 0.027 0.000 2.308 7 N HA 0.540 5.278 4.740 -0.003 0.000 0.283 7 N C -3.024 172.475 175.510 -0.018 0.000 1.105 7 N CA -1.444 51.587 53.050 -0.032 0.000 0.840 7 N CB 2.251 40.709 38.487 -0.047 0.000 1.633 7 N HN 0.154 nan 8.380 nan 0.000 0.476 8 P HA 0.157 nan 4.420 nan 0.000 0.278 8 P C 0.081 177.272 177.300 -0.183 0.000 1.238 8 P CA -0.353 62.651 63.100 -0.160 0.000 0.794 8 P CB 1.801 33.399 31.700 -0.170 0.000 0.955 9 R N 2.563 122.867 120.500 -0.327 0.000 2.091 9 R HA -0.089 4.249 4.340 -0.003 0.000 0.238 9 R C 0.245 176.506 176.300 -0.065 0.000 1.136 9 R CA 1.666 57.614 56.100 -0.254 0.000 0.959 9 R CB -0.506 29.546 30.300 -0.413 0.000 0.856 9 R HN 0.724 nan 8.270 nan 0.000 0.437 10 W N -2.514 118.786 121.300 -0.000 0.000 3.047 10 W HA 0.690 5.348 4.660 -0.004 0.000 0.341 10 W C -1.528 174.989 176.519 -0.003 0.000 1.225 10 W CA -1.500 55.843 57.345 -0.004 0.000 1.150 10 W CB 0.764 30.224 29.460 -0.001 0.000 1.470 10 W HN -0.185 nan 8.180 nan 0.000 0.578 11 R N 1.554 122.243 120.500 0.315 0.000 2.523 11 R HA 0.499 4.837 4.340 -0.003 0.000 0.278 11 R C -1.861 174.535 176.300 0.160 0.000 1.150 11 R CA -0.534 55.687 56.100 0.201 0.000 0.987 11 R CB 1.172 31.519 30.300 0.079 0.000 1.232 11 R HN 0.705 nan 8.270 nan 0.000 0.424 12 L N 5.436 126.748 121.223 0.148 0.000 2.264 12 L HA 0.725 5.063 4.340 -0.003 0.000 0.289 12 L C -0.279 176.622 176.870 0.053 0.000 1.044 12 L CA -1.156 53.733 54.840 0.081 0.000 0.807 12 L CB 1.286 43.385 42.059 0.066 0.000 1.192 12 L HN 0.502 nan 8.230 nan 0.000 0.425 13 V N 1.615 121.548 119.914 0.033 0.000 2.932 13 V HA 0.620 4.738 4.120 -0.003 0.000 0.307 13 V C -2.726 173.372 176.094 0.007 0.000 1.147 13 V CA -2.137 60.174 62.300 0.017 0.000 0.951 13 V CB 2.080 33.909 31.823 0.010 0.000 1.031 13 V HN 0.492 nan 8.190 nan 0.000 0.426 14 P HA 0.181 nan 4.420 nan 0.000 0.276 14 P C -0.137 177.157 177.300 -0.009 0.000 1.230 14 P CA -0.248 62.851 63.100 -0.003 0.000 0.776 14 P CB 0.690 32.389 31.700 -0.003 0.000 0.888 15 R N 2.367 122.861 120.500 -0.010 0.000 2.481 15 R HA 0.040 4.378 4.340 -0.003 0.000 0.291 15 R C 1.285 177.572 176.300 -0.022 0.000 0.934 15 R CA 1.801 57.891 56.100 -0.017 0.000 1.116 15 R CB -0.923 29.368 30.300 -0.015 0.000 0.895 15 R HN 0.872 nan 8.270 nan 0.000 0.410 16 G N 2.522 111.303 108.800 -0.031 0.000 2.279 16 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.223 16 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.223 16 G C 0.050 174.928 174.900 -0.036 0.000 1.015 16 G CA 0.239 45.318 45.100 -0.035 0.000 0.621 16 G HN 0.671 nan 8.290 nan 0.000 0.506 17 Q N 1.560 121.342 119.800 -0.029 0.000 2.271 17 Q HA 0.574 4.912 4.340 -0.003 0.000 0.273 17 Q C 0.801 176.778 176.000 -0.037 0.000 1.051 17 Q CA 0.300 56.087 55.803 -0.027 0.000 0.901 17 Q CB 0.523 29.251 28.738 -0.017 0.000 1.174 17 Q HN 0.979 nan 8.270 nan 0.000 0.385 18 A N 3.598 126.393 122.820 -0.041 0.000 2.425 18 A HA 0.424 4.742 4.320 -0.003 0.000 0.242 18 A C -0.651 176.907 177.584 -0.045 0.000 1.077 18 A CA -0.345 51.661 52.037 -0.052 0.000 0.781 18 A CB 0.796 19.766 19.000 -0.050 0.000 1.020 18 A HN 0.591 nan 8.150 nan 0.000 0.494 19 V N 2.992 122.873 119.914 -0.054 0.000 2.709 19 V HA 0.319 4.437 4.120 -0.003 0.000 0.308 19 V C -0.777 175.284 176.094 -0.055 0.000 1.062 19 V CA -1.028 61.245 62.300 -0.046 0.000 0.901 19 V CB 2.138 33.937 31.823 -0.040 0.000 1.003 19 V HN 0.921 nan 8.190 nan 0.000 0.425 20 N N 4.972 123.645 118.700 -0.045 0.000 2.444 20 N HA 0.603 5.341 4.740 -0.003 0.000 0.262 20 N C -0.977 174.508 175.510 -0.042 0.000 0.974 20 N CA -0.318 52.704 53.050 -0.046 0.000 0.933 20 N CB 2.342 40.811 38.487 -0.031 0.000 1.137 20 N HN 0.488 nan 8.380 nan 0.000 0.498 21 L N 1.548 122.732 121.223 -0.065 0.000 2.352 21 L HA 0.592 4.930 4.340 -0.003 0.000 0.269 21 L C 0.524 177.439 176.870 0.075 0.000 1.034 21 L CA -0.697 54.125 54.840 -0.030 0.000 0.806 21 L CB 1.404 43.381 42.059 -0.136 0.000 1.244 21 L HN 0.263 nan 8.230 nan 0.000 0.447 22 R N 0.301 120.894 120.500 0.155 0.000 2.725 22 R HA 0.630 4.968 4.340 -0.003 0.000 0.277 22 R C -1.859 174.581 176.300 0.233 0.000 0.987 22 R CA -0.437 55.777 56.100 0.190 0.000 0.901 22 R CB 2.203 32.554 30.300 0.084 0.000 1.207 22 R HN 0.701 nan 8.270 nan 0.000 0.463 23 c N 4.970 123.684 118.600 0.190 0.000 2.547 23 c HA 0.659 5.227 4.570 -0.003 0.000 0.313 23 c C -1.409 172.682 174.090 0.002 0.000 1.191 23 c CA -0.595 55.775 56.329 0.068 0.000 1.474 23 c CB 0.929 43.381 42.510 -0.095 0.000 2.081 23 c HN 0.634 nan 8.230 nan 0.000 0.476 24 I N 6.072 126.636 120.570 -0.010 0.000 2.418 24 I HA 0.366 4.534 4.170 -0.003 0.000 0.287 24 I C -0.237 175.860 176.117 -0.034 0.000 1.008 24 I CA -0.637 60.650 61.300 -0.021 0.000 1.104 24 I CB 1.422 39.416 38.000 -0.010 0.000 1.264 24 I HN 0.557 nan 8.210 nan 0.000 0.438 25 L N 8.262 129.457 121.223 -0.046 0.000 2.315 25 L HA 0.303 4.641 4.340 -0.003 0.000 0.283 25 L C 0.746 177.593 176.870 -0.038 0.000 1.089 25 L CA 0.451 55.262 54.840 -0.048 0.000 0.833 25 L CB 0.118 42.142 42.059 -0.058 0.000 1.170 25 L HN 0.320 nan 8.230 nan 0.000 0.442 26 K N 3.735 124.113 120.400 -0.036 0.000 2.570 26 K HA 0.343 4.661 4.320 -0.003 0.000 0.210 26 K C -0.484 176.092 176.600 -0.039 0.000 1.048 26 K CA 0.008 56.276 56.287 -0.032 0.000 1.167 26 K CB -0.601 31.884 32.500 -0.025 0.000 0.892 26 K HN 0.582 nan 8.250 nan 0.000 0.480 27 N N -0.040 118.634 118.700 -0.044 0.000 2.777 27 N HA -0.043 4.695 4.740 -0.003 0.000 0.260 27 N C 0.226 175.712 175.510 -0.040 0.000 1.113 27 N CA 0.100 53.122 53.050 -0.047 0.000 0.996 27 N CB 1.322 39.767 38.487 -0.069 0.000 1.584 27 N HN -0.064 nan 8.380 nan 0.000 0.573 28 S N 1.655 117.336 115.700 -0.030 0.000 2.547 28 S HA -0.079 4.389 4.470 -0.003 0.000 0.235 28 S C 0.629 175.223 174.600 -0.010 0.000 0.980 28 S CA 0.624 58.811 58.200 -0.022 0.000 0.941 28 S CB -0.028 63.161 63.200 -0.018 0.000 0.763 28 S HN 0.516 nan 8.310 nan 0.000 0.532 29 Q N 2.198 121.989 119.800 -0.015 0.000 2.642 29 Q HA 0.320 4.658 4.340 -0.003 0.000 0.319 29 Q C -1.798 174.212 176.000 0.017 0.000 1.030 29 Q CA -0.864 54.939 55.803 -0.001 0.000 0.943 29 Q CB 0.024 28.752 28.738 -0.017 0.000 1.323 29 Q HN 0.611 nan 8.270 nan 0.000 0.419 30 P HA -0.034 nan 4.420 nan 0.000 0.535 30 P C -0.905 176.346 177.300 -0.082 0.000 0.811 30 P CA 0.181 63.269 63.100 -0.020 0.000 2.509 30 P CB -0.410 31.261 31.700 -0.049 0.000 1.141 31 W N 3.579 124.865 121.300 -0.022 0.000 2.507 31 W HA 0.463 5.121 4.660 -0.002 0.000 0.334 31 W C 0.791 177.294 176.519 -0.027 0.000 1.165 31 W CA 0.276 57.615 57.345 -0.010 0.000 1.460 31 W CB 0.062 29.527 29.460 0.009 0.000 1.404 31 W HN -0.184 nan 8.180 nan 0.000 0.435 32 M N 2.711 122.323 119.600 0.020 0.000 2.537 32 M HA 0.680 5.158 4.480 -0.003 0.000 0.324 32 M C 0.060 176.335 176.300 -0.041 0.000 1.187 32 M CA -0.623 54.641 55.300 -0.060 0.000 0.993 32 M CB 1.903 34.391 32.600 -0.187 0.000 1.666 32 M HN 0.055 nan 8.290 nan 0.000 0.461 33 S N -0.015 115.622 115.700 -0.105 0.000 2.607 33 S HA 0.609 5.077 4.470 -0.003 0.000 0.273 33 S C -2.100 172.381 174.600 -0.198 0.000 1.148 33 S CA -0.835 57.346 58.200 -0.031 0.000 0.833 33 S CB 1.530 64.896 63.200 0.277 0.000 1.130 33 S HN 0.701 nan 8.310 nan 0.000 0.470 34 W N 1.090 122.375 121.300 -0.025 0.000 2.573 34 W HA 0.671 5.328 4.660 -0.004 0.000 0.326 34 W C -1.226 175.139 176.519 -0.257 0.000 1.049 34 W CA -0.490 56.828 57.345 -0.045 0.000 1.220 34 W CB 1.049 30.477 29.460 -0.053 0.000 1.373 34 W HN 0.537 nan 8.180 nan 0.000 0.507 35 Y N 1.659 122.160 120.300 0.334 0.000 2.425 35 Y HA 0.248 4.795 4.550 -0.004 0.000 0.344 35 Y C -0.016 176.040 175.900 0.260 0.000 0.969 35 Y CA -1.155 57.099 58.100 0.257 0.000 1.052 35 Y CB 2.228 40.940 38.460 0.421 0.000 1.215 35 Y HN 0.321 nan 8.280 nan 0.000 0.451 36 Q N 3.255 123.201 119.800 0.244 0.000 2.245 36 Q HA 0.419 4.757 4.340 -0.003 0.000 0.256 36 Q C -1.387 174.779 176.000 0.277 0.000 0.942 36 Q CA -0.847 55.078 55.803 0.204 0.000 0.896 36 Q CB 1.692 30.459 28.738 0.047 0.000 1.272 36 Q HN 0.762 nan 8.270 nan 0.000 0.442 37 Q N 3.412 123.385 119.800 0.288 0.000 2.320 37 Q HA 0.209 4.547 4.340 -0.003 0.000 0.268 37 Q C -1.304 174.800 176.000 0.174 0.000 1.023 37 Q CA -0.822 55.119 55.803 0.230 0.000 0.744 37 Q CB 1.117 30.029 28.738 0.290 0.000 1.246 37 Q HN 0.812 nan 8.270 nan 0.000 0.462 38 D N 2.349 122.826 120.400 0.128 0.000 2.371 38 D HA -0.023 4.615 4.640 -0.003 0.000 0.242 38 D C 1.002 177.351 176.300 0.083 0.000 1.218 38 D CA -0.335 53.724 54.000 0.100 0.000 0.945 38 D CB 0.766 41.615 40.800 0.081 0.000 1.137 38 D HN 0.662 nan 8.370 nan 0.000 0.464 39 L N -1.238 120.024 121.223 0.065 0.000 2.551 39 L HA -0.164 4.174 4.340 -0.003 0.000 0.230 39 L C 1.485 178.381 176.870 0.043 0.000 1.163 39 L CA 1.044 55.915 54.840 0.052 0.000 0.826 39 L CB -0.536 41.547 42.059 0.040 0.000 0.943 39 L HN 0.360 nan 8.230 nan 0.000 0.452 40 Q N -0.532 119.294 119.800 0.043 0.000 2.204 40 Q HA 0.040 4.378 4.340 -0.003 0.000 0.209 40 Q C 0.487 176.506 176.000 0.032 0.000 0.861 40 Q CA -0.055 55.767 55.803 0.033 0.000 0.971 40 Q CB 0.400 29.156 28.738 0.030 0.000 1.095 40 Q HN -0.011 nan 8.270 nan 0.000 0.486 41 K N -1.142 119.283 120.400 0.042 0.000 3.529 41 K HA -0.235 4.083 4.320 -0.003 0.000 0.313 41 K C -0.306 176.309 176.600 0.025 0.000 1.316 41 K CA 1.011 57.318 56.287 0.033 0.000 0.988 41 K CB -1.427 31.080 32.500 0.013 0.000 1.252 41 K HN 0.347 nan 8.250 nan 0.000 0.438 42 Q N 1.345 121.170 119.800 0.042 0.000 2.296 42 Q HA 0.244 4.582 4.340 -0.003 0.000 0.263 42 Q C -0.479 175.568 176.000 0.078 0.000 1.026 42 Q CA -0.135 55.696 55.803 0.047 0.000 0.912 42 Q CB 0.481 29.250 28.738 0.053 0.000 1.198 42 Q HN 0.133 nan 8.270 nan 0.000 0.407 43 L N 3.958 125.222 121.223 0.069 0.000 2.371 43 L HA 0.414 4.752 4.340 -0.003 0.000 0.272 43 L C -0.134 176.872 176.870 0.226 0.000 1.124 43 L CA 0.427 55.353 54.840 0.143 0.000 0.816 43 L CB 0.959 43.060 42.059 0.071 0.000 1.129 43 L HN 0.829 nan 8.230 nan 0.000 0.448 44 Q N 1.852 121.844 119.800 0.320 0.000 2.340 44 Q HA 0.199 4.537 4.340 -0.003 0.000 0.276 44 Q C -1.618 174.506 176.000 0.207 0.000 1.048 44 Q CA -0.765 55.200 55.803 0.270 0.000 0.832 44 Q CB 2.035 30.853 28.738 0.133 0.000 1.373 44 Q HN 0.563 nan 8.270 nan 0.000 0.409 45 W N 5.300 126.503 121.300 -0.161 0.000 2.218 45 W HA 0.337 4.995 4.660 -0.003 0.000 0.326 45 W C -0.815 175.403 176.519 -0.503 0.000 1.276 45 W CA 0.026 56.925 57.345 -0.744 0.000 1.210 45 W CB 0.561 29.708 29.460 -0.521 0.000 1.143 45 W HN 0.783 nan 8.180 nan 0.000 0.563 46 L N 3.579 123.905 121.223 -1.495 0.000 2.675 46 L HA 0.409 4.747 4.340 -0.003 0.000 0.178 46 L C -0.196 175.267 176.870 -2.346 0.000 1.135 46 L CA -0.097 53.767 54.840 -1.626 0.000 0.855 46 L CB -0.122 41.219 42.059 -1.198 0.000 1.235 46 L HN 0.287 nan 8.230 nan 0.000 0.499 47 F N -1.261 117.886 119.950 -1.339 0.000 2.643 47 F HA 0.477 5.003 4.527 -0.003 0.000 0.314 47 F C -0.619 175.049 175.800 -0.219 0.000 1.096 47 F CA -0.780 56.772 58.000 -0.747 0.000 0.953 47 F CB 2.233 41.107 39.000 -0.211 0.000 1.345 47 F HN -0.382 nan 8.300 nan 0.000 0.468 48 T N 3.070 117.878 114.554 0.423 0.000 3.050 48 T HA 0.561 4.909 4.350 -0.003 0.000 0.310 48 T C -1.123 173.721 174.700 0.239 0.000 0.978 48 T CA -0.491 61.864 62.100 0.425 0.000 1.013 48 T CB 0.693 69.951 68.868 0.649 0.000 1.000 48 T HN 0.337 nan 8.240 nan 0.000 0.447 49 L N 3.190 124.450 121.223 0.061 0.000 2.343 49 L HA 0.628 4.966 4.340 -0.003 0.000 0.278 49 L C 1.053 177.791 176.870 -0.219 0.000 0.996 49 L CA -0.955 53.847 54.840 -0.063 0.000 0.831 49 L CB 2.003 44.019 42.059 -0.072 0.000 1.232 49 L HN 0.424 nan 8.230 nan 0.000 0.413 50 R N 1.176 121.444 120.500 -0.386 0.000 2.167 50 R HA 0.220 4.558 4.340 -0.003 0.000 0.201 50 R C 0.175 176.220 176.300 -0.426 0.000 1.024 50 R CA 0.529 56.226 56.100 -0.672 0.000 1.053 50 R CB 0.522 29.959 30.300 -1.437 0.000 0.987 50 R HN 0.602 nan 8.270 nan 0.000 0.493 51 S N 2.246 117.775 115.700 -0.284 0.000 2.489 51 S HA 0.475 4.943 4.470 -0.003 0.000 0.291 51 S C -2.704 171.818 174.600 -0.130 0.000 1.151 51 S CA -1.475 56.613 58.200 -0.185 0.000 1.082 51 S CB 1.838 64.956 63.200 -0.136 0.000 1.019 51 S HN 0.046 nan 8.310 nan 0.000 0.492 52 P HA 0.200 nan 4.420 nan 0.000 0.257 52 P C 0.939 178.200 177.300 -0.064 0.000 1.189 52 P CA 1.018 64.071 63.100 -0.079 0.000 0.780 52 P CB 0.048 31.709 31.700 -0.066 0.000 0.772 53 G N 2.716 111.479 108.800 -0.060 0.000 2.480 53 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.193 53 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.193 53 G C -0.300 174.568 174.900 -0.053 0.000 1.004 53 G CA -0.563 44.508 45.100 -0.050 0.000 0.696 53 G HN 0.437 nan 8.290 nan 0.000 0.478 54 D N 1.622 121.983 120.400 -0.065 0.000 2.401 54 D HA 0.476 5.114 4.640 -0.003 0.000 0.254 54 D C 0.295 176.545 176.300 -0.082 0.000 1.192 54 D CA 0.684 54.645 54.000 -0.065 0.000 0.885 54 D CB 1.454 42.210 40.800 -0.074 0.000 1.147 54 D HN 0.427 nan 8.370 nan 0.000 0.478 55 K N 1.633 121.983 120.400 -0.082 0.000 2.318 55 K HA 0.525 4.843 4.320 -0.003 0.000 0.249 55 K C -0.842 175.674 176.600 -0.140 0.000 0.942 55 K CA -0.681 55.533 56.287 -0.121 0.000 0.808 55 K CB 2.038 34.488 32.500 -0.084 0.000 1.189 55 K HN 0.374 nan 8.250 nan 0.000 0.428 56 E N 1.670 121.715 120.200 -0.258 0.000 2.380 56 E HA 0.275 4.623 4.350 -0.003 0.000 0.281 56 E C -1.812 174.616 176.600 -0.287 0.000 0.999 56 E CA -0.861 55.412 56.400 -0.211 0.000 0.800 56 E CB 1.946 31.563 29.700 -0.140 0.000 1.228 56 E HN 0.375 nan 8.360 nan 0.000 0.436 57 V N 0.101 120.054 119.914 0.064 0.000 2.864 57 V HA 0.863 4.981 4.120 -0.003 0.000 0.314 57 V C -0.817 175.529 176.094 0.421 0.000 1.073 57 V CA -0.617 61.818 62.300 0.225 0.000 0.956 57 V CB 1.885 33.773 31.823 0.110 0.000 1.023 57 V HN 0.724 nan 8.190 nan 0.000 0.435 58 K N 1.294 121.957 120.400 0.438 0.000 2.551 58 K HA 0.708 5.026 4.320 -0.003 0.000 0.269 58 K C -1.404 175.299 176.600 0.172 0.000 0.949 58 K CA -0.450 55.945 56.287 0.181 0.000 0.849 58 K CB 2.532 34.937 32.500 -0.159 0.000 1.411 58 K HN 0.862 nan 8.250 nan 0.000 0.432 59 S N 3.074 118.830 115.700 0.094 0.000 2.774 59 S HA 0.432 4.900 4.470 -0.003 0.000 0.297 59 S C -0.671 173.968 174.600 0.065 0.000 1.143 59 S CA -0.780 57.469 58.200 0.081 0.000 1.090 59 S CB 0.385 63.610 63.200 0.041 0.000 1.019 59 S HN 0.368 nan 8.310 nan 0.000 0.482 60 L N 2.768 124.053 121.223 0.104 0.000 2.416 60 L HA 0.520 4.858 4.340 -0.003 0.000 0.262 60 L C -2.317 174.583 176.870 0.049 0.000 1.093 60 L CA -2.633 52.255 54.840 0.080 0.000 0.801 60 L CB 0.279 42.411 42.059 0.123 0.000 1.191 60 L HN 0.252 nan 8.230 nan 0.000 0.459 61 P HA 0.082 nan 4.420 nan 0.000 0.263 61 P C 0.635 177.943 177.300 0.014 0.000 1.195 61 P CA 0.816 63.928 63.100 0.020 0.000 0.762 61 P CB 0.619 32.333 31.700 0.024 0.000 0.799 62 G N 1.806 110.598 108.800 -0.013 0.000 2.232 62 G HA2 0.011 3.969 3.960 -0.003 0.000 0.226 62 G HA3 0.011 3.969 3.960 -0.003 0.000 0.226 62 G C 0.093 174.942 174.900 -0.085 0.000 0.996 62 G CA -0.011 45.071 45.100 -0.029 0.000 0.626 62 G HN 0.928 nan 8.290 nan 0.000 0.509 63 A N -0.248 122.489 122.820 -0.138 0.000 2.577 63 A HA 0.612 4.930 4.320 -0.003 0.000 0.297 63 A C -1.834 175.505 177.584 -0.408 0.000 1.060 63 A CA -0.270 51.565 52.037 -0.337 0.000 0.697 63 A CB 1.275 19.955 19.000 -0.532 0.000 1.281 63 A HN 0.152 nan 8.150 nan 0.000 0.402 64 D N 1.435 121.599 120.400 -0.394 0.000 2.256 64 D HA 0.547 5.185 4.640 -0.003 0.000 0.240 64 D C -0.958 175.167 176.300 -0.292 0.000 1.062 64 D CA 0.589 54.450 54.000 -0.231 0.000 0.832 64 D CB 1.126 41.859 40.800 -0.112 0.000 1.135 64 D HN 0.443 nan 8.370 nan 0.000 0.484 65 Y N 0.673 120.989 120.300 0.028 0.000 2.596 65 Y HA 0.627 5.175 4.550 -0.003 0.000 0.326 65 Y C 0.193 176.134 175.900 0.069 0.000 1.167 65 Y CA -1.102 57.029 58.100 0.052 0.000 1.246 65 Y CB 1.990 40.530 38.460 0.133 0.000 1.347 65 Y HN 0.178 nan 8.280 nan 0.000 0.515 66 L N 1.513 122.834 121.223 0.162 0.000 2.752 66 L HA 0.672 5.010 4.340 -0.003 0.000 0.257 66 L C -1.572 175.182 176.870 -0.193 0.000 0.968 66 L CA -0.211 54.591 54.840 -0.063 0.000 0.953 66 L CB 0.593 42.628 42.059 -0.041 0.000 1.286 66 L HN 0.741 nan 8.230 nan 0.000 0.443 67 A N 2.514 125.047 122.820 -0.478 0.000 2.324 67 A HA 0.959 5.277 4.320 -0.003 0.000 0.330 67 A C -0.510 176.933 177.584 -0.234 0.000 1.165 67 A CA -0.364 51.484 52.037 -0.314 0.000 0.813 67 A CB 1.460 20.282 19.000 -0.298 0.000 1.197 67 A HN 0.526 nan 8.150 nan 0.000 0.484 68 T N 0.844 115.365 114.554 -0.056 0.000 2.952 68 T HA 0.473 4.821 4.350 -0.003 0.000 0.305 68 T C -0.436 174.253 174.700 -0.020 0.000 1.064 68 T CA -0.652 61.411 62.100 -0.061 0.000 1.008 68 T CB 1.462 70.297 68.868 -0.055 0.000 1.078 68 T HN 0.584 nan 8.240 nan 0.000 0.459 69 R N 2.815 123.283 120.500 -0.053 0.000 2.593 69 R HA 0.451 4.789 4.340 -0.003 0.000 0.282 69 R C 0.739 177.007 176.300 -0.054 0.000 1.300 69 R CA -0.398 55.665 56.100 -0.062 0.000 1.221 69 R CB -1.297 28.942 30.300 -0.101 0.000 1.157 69 R HN 0.562 nan 8.270 nan 0.000 0.555 70 V N 1.609 121.503 119.914 -0.033 0.000 2.255 70 V HA -0.152 3.966 4.120 -0.003 0.000 0.247 70 V C 1.225 177.297 176.094 -0.038 0.000 1.051 70 V CA 2.260 64.543 62.300 -0.030 0.000 1.018 70 V CB -0.702 31.112 31.823 -0.015 0.000 0.641 70 V HN 0.866 nan 8.190 nan 0.000 0.445 71 T N -3.882 110.647 114.554 -0.041 0.000 2.831 71 T HA 0.352 4.700 4.350 -0.003 0.000 0.287 71 T C 0.205 174.868 174.700 -0.061 0.000 1.070 71 T CA -0.226 61.846 62.100 -0.046 0.000 1.010 71 T CB 1.537 70.384 68.868 -0.036 0.000 1.264 71 T HN 0.071 nan 8.240 nan 0.000 0.532 72 D N 0.631 120.995 120.400 -0.060 0.000 2.309 72 D HA 0.015 4.653 4.640 -0.003 0.000 0.212 72 D C 1.726 177.985 176.300 -0.069 0.000 0.968 72 D CA 1.840 55.797 54.000 -0.072 0.000 0.882 72 D CB -0.011 40.754 40.800 -0.060 0.000 0.918 72 D HN 0.807 nan 8.370 nan 0.000 0.503 73 T N -3.702 110.819 114.554 -0.056 0.000 3.043 73 T HA 0.138 4.486 4.350 -0.003 0.000 0.272 73 T C 0.331 175.003 174.700 -0.048 0.000 0.990 73 T CA -0.574 61.495 62.100 -0.051 0.000 0.897 73 T CB 0.474 69.319 68.868 -0.038 0.000 1.111 73 T HN 0.002 nan 8.240 nan 0.000 0.529 74 E N 0.902 121.075 120.200 -0.044 0.000 2.218 74 E HA 0.553 4.901 4.350 -0.003 0.000 0.263 74 E C -1.852 174.734 176.600 -0.024 0.000 0.879 74 E CA -0.972 55.412 56.400 -0.027 0.000 0.762 74 E CB 1.596 31.289 29.700 -0.011 0.000 1.166 74 E HN 0.256 nan 8.360 nan 0.000 0.415 75 L N 4.354 125.567 121.223 -0.016 0.000 2.346 75 L HA 0.592 4.930 4.340 -0.003 0.000 0.276 75 L C -1.046 175.943 176.870 0.198 0.000 1.006 75 L CA -0.255 54.592 54.840 0.012 0.000 0.817 75 L CB 1.430 43.391 42.059 -0.162 0.000 1.272 75 L HN 0.566 nan 8.230 nan 0.000 0.421 76 R N 3.434 124.102 120.500 0.280 0.000 2.939 76 R HA 0.872 5.210 4.340 -0.003 0.000 0.254 76 R C -1.765 174.743 176.300 0.348 0.000 1.123 76 R CA -1.093 55.195 56.100 0.312 0.000 1.020 76 R CB 2.017 32.387 30.300 0.116 0.000 1.206 76 R HN 0.586 nan 8.270 nan 0.000 0.491 77 L N 0.167 121.404 121.223 0.023 0.000 2.556 77 L HA 0.319 4.657 4.340 -0.003 0.000 0.257 77 L C -1.847 174.914 176.870 -0.182 0.000 0.955 77 L CA -0.173 54.490 54.840 -0.294 0.000 0.850 77 L CB 2.499 43.863 42.059 -1.159 0.000 1.398 77 L HN 0.552 nan 8.230 nan 0.000 0.412 78 Q N 3.210 122.943 119.800 -0.113 0.000 2.394 78 Q HA 0.601 4.939 4.340 -0.003 0.000 0.261 78 Q C -1.394 174.570 176.000 -0.059 0.000 1.023 78 Q CA -0.591 55.167 55.803 -0.074 0.000 0.720 78 Q CB 2.276 30.980 28.738 -0.057 0.000 1.241 78 Q HN 0.523 nan 8.270 nan 0.000 0.483 79 V N 1.731 121.591 119.914 -0.089 0.000 2.455 79 V HA 0.726 4.844 4.120 -0.003 0.000 0.273 79 V C 0.050 176.036 176.094 -0.180 0.000 1.045 79 V CA -0.338 61.851 62.300 -0.185 0.000 0.976 79 V CB 0.731 32.468 31.823 -0.143 0.000 0.993 79 V HN 0.763 nan 8.190 nan 0.000 0.475 80 A N 3.886 126.568 122.820 -0.230 0.000 2.454 80 A HA 0.714 5.032 4.320 -0.003 0.000 0.302 80 A C 0.465 177.953 177.584 -0.160 0.000 1.079 80 A CA -0.730 51.215 52.037 -0.153 0.000 0.731 80 A CB 0.931 19.866 19.000 -0.108 0.000 1.299 80 A HN 0.854 nan 8.150 nan 0.000 0.413 81 N N -0.412 118.224 118.700 -0.107 0.000 2.708 81 N HA -0.164 4.574 4.740 -0.003 0.000 0.249 81 N C -0.019 175.430 175.510 -0.102 0.000 1.097 81 N CA 1.379 54.375 53.050 -0.090 0.000 0.710 81 N CB -1.169 37.269 38.487 -0.082 0.000 1.032 81 N HN 0.865 nan 8.380 nan 0.000 0.551 82 M N 1.136 120.669 119.600 -0.112 0.000 2.303 82 M HA -0.001 4.477 4.480 -0.003 0.000 0.350 82 M C 1.501 177.765 176.300 -0.061 0.000 1.518 82 M CA 0.592 55.830 55.300 -0.103 0.000 1.070 82 M CB 0.510 33.054 32.600 -0.093 0.000 1.910 82 M HN 0.272 nan 8.290 nan 0.000 0.458 83 S N 2.983 118.653 115.700 -0.050 0.000 2.514 83 S HA 0.227 4.695 4.470 -0.003 0.000 0.223 83 S C 0.238 174.828 174.600 -0.016 0.000 1.046 83 S CA -0.225 57.958 58.200 -0.029 0.000 0.914 83 S CB 0.448 63.633 63.200 -0.025 0.000 0.807 83 S HN 0.791 nan 8.310 nan 0.000 0.497 84 Q N 0.564 120.357 119.800 -0.011 0.000 2.433 84 Q HA 0.704 5.042 4.340 -0.003 0.000 0.279 84 Q C 0.058 176.066 176.000 0.012 0.000 1.105 84 Q CA -0.163 55.642 55.803 0.004 0.000 0.815 84 Q CB 1.519 30.265 28.738 0.012 0.000 1.403 84 Q HN 0.390 nan 8.270 nan 0.000 0.435 85 G N 0.872 109.684 108.800 0.021 0.000 2.690 85 G HA2 0.464 4.422 3.960 -0.003 0.000 0.239 85 G HA3 0.464 4.422 3.960 -0.003 0.000 0.239 85 G C -0.791 174.141 174.900 0.053 0.000 1.233 85 G CA -0.187 44.933 45.100 0.033 0.000 0.847 85 G HN 0.626 nan 8.290 nan 0.000 0.588 86 R N -1.136 119.406 120.500 0.069 0.000 2.739 86 R HA 0.566 4.904 4.340 -0.003 0.000 0.266 86 R C -0.728 175.635 176.300 0.106 0.000 1.044 86 R CA -0.757 55.404 56.100 0.102 0.000 0.885 86 R CB 0.669 31.046 30.300 0.127 0.000 1.260 86 R HN 0.776 nan 8.270 nan 0.000 0.477 91 Y N 1.392 121.967 120.300 0.458 0.000 2.352 91 Y HA 0.503 5.051 4.550 -0.002 0.000 0.339 91 Y C 0.488 176.688 175.900 0.500 0.000 0.992 91 Y CA -0.105 58.291 58.100 0.493 0.000 1.100 91 Y CB 2.037 40.840 38.460 0.572 0.000 1.192 91 Y HN 0.647 nan 8.280 nan 0.000 0.458 92 c N 4.008 122.842 118.600 0.390 0.000 2.330 92 c HA 0.800 5.368 4.570 -0.003 0.000 0.344 92 c C 0.096 174.163 174.090 -0.038 0.000 1.273 92 c CA -0.127 56.142 56.329 -0.101 0.000 1.879 92 c CB -0.925 41.404 42.510 -0.301 0.000 2.376 92 c HN 0.921 nan 8.230 nan 0.000 0.534 93 T N 3.493 117.961 114.554 -0.143 0.000 2.893 93 T HA 0.734 5.082 4.350 -0.003 0.000 0.291 93 T C -0.354 174.291 174.700 -0.091 0.000 1.028 93 T CA -0.605 61.393 62.100 -0.170 0.000 0.995 93 T CB 0.806 69.463 68.868 -0.351 0.000 1.051 93 T HN 1.264 nan 8.240 nan 0.000 0.470 94 C N 0.809 120.090 119.300 -0.032 0.000 2.634 94 C HA 0.966 5.424 4.460 -0.003 0.000 0.313 94 C C -0.147 174.897 174.990 0.091 0.000 1.198 94 C CA -0.709 58.323 59.018 0.024 0.000 1.605 94 C CB 0.890 28.627 27.740 -0.006 0.000 2.196 94 C HN 1.131 nan 8.230 nan 0.000 0.486 95 S N 0.536 116.319 115.700 0.138 0.000 2.541 95 S HA 0.667 5.135 4.470 -0.003 0.000 0.271 95 S C 0.701 175.392 174.600 0.152 0.000 1.133 95 S CA 0.246 58.532 58.200 0.143 0.000 0.876 95 S CB 1.711 64.981 63.200 0.116 0.000 1.105 95 S HN 1.934 nan 8.310 nan 0.000 0.470 96 A N 2.523 125.400 122.820 0.094 0.000 1.908 96 A HA 0.127 4.445 4.320 -0.003 0.000 0.218 96 A C 0.560 178.202 177.584 0.096 0.000 1.181 96 A CA 2.281 54.367 52.037 0.081 0.000 0.627 96 A CB -0.898 18.127 19.000 0.042 0.000 0.818 96 A HN 0.976 nan 8.150 nan 0.000 0.445 97 D N -4.792 115.565 120.400 -0.072 0.000 2.752 97 D HA 0.357 4.995 4.640 -0.003 0.000 0.313 97 D C 0.556 176.214 176.300 -1.070 0.000 1.225 97 D CA -0.283 53.506 54.000 -0.352 0.000 0.976 97 D CB 0.348 41.031 40.800 -0.194 0.000 1.443 97 D HN -0.005 nan 8.370 nan 0.000 0.515 98 R N -0.205 119.439 120.500 -1.426 0.000 2.103 98 R HA -0.126 4.212 4.340 -0.003 0.000 0.242 98 R C 1.359 177.172 176.300 -0.811 0.000 1.142 98 R CA 1.842 56.932 56.100 -1.684 0.000 0.960 98 R CB -0.687 29.029 30.300 -0.974 0.000 0.858 98 R HN 0.331 nan 8.270 nan 0.000 0.439 99 V N 0.267 119.889 119.914 -0.488 0.000 2.343 99 V HA -0.005 4.112 4.120 -0.003 0.000 0.247 99 V C 1.403 177.350 176.094 -0.246 0.000 1.051 99 V CA 1.774 63.899 62.300 -0.291 0.000 1.036 99 V CB -1.062 30.647 31.823 -0.191 0.000 0.654 99 V HN 0.864 nan 8.190 nan 0.000 0.451 106 L N -0.126 121.120 121.223 0.037 0.000 2.305 106 L HA 0.874 5.212 4.340 -0.003 0.000 0.281 106 L C -0.926 175.953 176.870 0.015 0.000 1.085 106 L CA -1.348 53.528 54.840 0.060 0.000 0.813 106 L CB -0.634 41.390 42.059 -0.059 0.000 1.157 106 L HN 0.169 nan 8.230 nan 0.000 0.436 107 Y N 3.025 123.291 120.300 -0.056 0.000 2.360 107 Y HA 0.597 5.146 4.550 -0.002 0.000 0.337 107 Y C -0.260 175.620 175.900 -0.033 0.000 1.039 107 Y CA -0.667 57.442 58.100 0.015 0.000 1.109 107 Y CB 1.342 39.822 38.460 0.034 0.000 1.201 107 Y HN 0.476 nan 8.280 nan 0.000 0.458 108 F N 1.322 121.340 119.950 0.114 0.000 2.385 108 F HA 0.535 5.060 4.527 -0.003 0.000 0.336 108 F C 1.132 177.047 175.800 0.191 0.000 1.100 108 F CA -0.162 57.906 58.000 0.112 0.000 1.116 108 F CB 0.974 39.972 39.000 -0.003 0.000 1.166 108 F HN 0.634 nan 8.300 nan 0.000 0.511 109 G N 1.851 110.889 108.800 0.397 0.000 2.516 109 G HA2 0.110 4.068 3.960 -0.003 0.000 0.276 109 G HA3 0.110 4.068 3.960 -0.003 0.000 0.276 109 G C 0.468 175.578 174.900 0.349 0.000 1.390 109 G CA -0.328 44.947 45.100 0.293 0.000 1.050 109 G HN 0.749 nan 8.290 nan 0.000 0.519 110 E N -0.836 119.486 120.200 0.204 0.000 2.371 110 E HA 0.287 4.635 4.350 -0.003 0.000 0.194 110 E C 1.236 177.836 176.600 0.000 0.000 1.012 110 E CA 0.626 57.121 56.400 0.158 0.000 0.860 110 E CB 0.108 29.873 29.700 0.108 0.000 0.811 110 E HN 0.888 nan 8.360 nan 0.000 0.502 111 G N 0.269 108.993 108.800 -0.126 0.000 2.661 111 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.685 111 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.685 111 G C -0.391 174.419 174.900 -0.149 0.000 1.298 111 G CA -0.437 44.400 45.100 -0.439 0.000 0.855 111 G HN 0.028 nan 8.290 nan 0.000 0.560 112 S N -0.222 115.400 115.700 -0.130 0.000 2.279 112 S HA 0.434 4.902 4.470 -0.003 0.000 0.176 112 S C 0.294 174.896 174.600 0.004 0.000 1.554 112 S CA -0.536 57.651 58.200 -0.023 0.000 1.242 112 S CB 0.819 64.022 63.200 0.006 0.000 1.163 112 S HN 0.808 nan 8.310 nan 0.000 0.449 113 R N 3.363 123.895 120.500 0.053 0.000 2.446 113 R HA 0.185 4.523 4.340 -0.003 0.000 0.325 113 R C -0.733 175.634 176.300 0.112 0.000 0.997 113 R CA 0.404 56.559 56.100 0.090 0.000 1.010 113 R CB -0.126 30.258 30.300 0.138 0.000 0.946 113 R HN 0.494 nan 8.270 nan 0.000 0.422 114 L N 7.072 128.342 121.223 0.078 0.000 2.287 114 L HA 0.434 4.772 4.340 -0.003 0.000 0.287 114 L C -0.191 176.715 176.870 0.059 0.000 1.022 114 L CA -0.705 54.176 54.840 0.068 0.000 0.814 114 L CB 1.302 43.387 42.059 0.042 0.000 1.217 114 L HN 0.597 nan 8.230 nan 0.000 0.420 115 I N 3.433 124.039 120.570 0.059 0.000 2.404 115 I HA 0.297 4.465 4.170 -0.003 0.000 0.293 115 I C -0.108 176.024 176.117 0.026 0.000 0.992 115 I CA -0.846 60.477 61.300 0.038 0.000 1.149 115 I CB 2.356 40.375 38.000 0.031 0.000 1.315 115 I HN 0.201 nan 8.210 nan 0.000 0.446 116 V N 7.157 127.081 119.914 0.016 0.000 2.408 116 V HA 0.231 4.349 4.120 -0.003 0.000 0.267 116 V C 0.237 176.334 176.094 0.006 0.000 1.047 116 V CA -0.239 62.066 62.300 0.008 0.000 0.937 116 V CB 1.290 33.114 31.823 0.002 0.000 0.999 116 V HN 0.502 nan 8.190 nan 0.000 0.472 117 V N 0.000 119.917 119.914 0.006 0.000 2.409 117 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 117 V CA 0.000 62.302 62.300 0.003 0.000 1.235 117 V CB 0.000 31.827 31.823 0.007 0.000 1.184 117 V HN 0.000 nan 8.190 nan 0.000 0.556