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 2bnr_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.309 176.300 0.015 0.000 1.140 0 M CA 0.000 55.305 55.300 0.008 0.000 0.988 0 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 1 I N 3.370 123.939 120.570 -0.002 0.000 2.352 1 I HA 0.384 4.562 4.170 0.013 0.000 0.290 1 I C -0.451 175.706 176.117 0.067 0.000 1.036 1 I CA 0.459 61.755 61.300 -0.007 0.000 1.336 1 I CB 0.253 38.194 38.000 -0.099 0.000 1.407 1 I HN 0.551 nan 8.210 nan 0.000 0.497 2 Q N 6.953 126.819 119.800 0.110 0.000 2.269 2 Q HA 0.613 4.961 4.340 0.013 0.000 0.263 2 Q C -1.238 174.887 176.000 0.208 0.000 0.983 2 Q CA -0.934 54.996 55.803 0.212 0.000 0.777 2 Q CB 2.149 31.003 28.738 0.194 0.000 1.273 2 Q HN 0.484 nan 8.270 nan 0.000 0.440 3 R N 1.255 121.914 120.500 0.264 0.000 2.393 3 R HA 0.447 4.795 4.340 0.013 0.000 0.310 3 R C -0.308 176.103 176.300 0.186 0.000 0.968 3 R CA -0.750 55.467 56.100 0.196 0.000 0.867 3 R CB 2.036 32.436 30.300 0.166 0.000 1.124 3 R HN 0.630 nan 8.270 nan 0.000 0.450 4 T N 4.053 118.679 114.554 0.119 0.000 2.919 4 T HA 0.216 4.574 4.350 0.013 0.000 0.302 4 T C -2.000 172.700 174.700 0.001 0.000 1.031 4 T CA -1.564 60.560 62.100 0.041 0.000 1.127 4 T CB 0.607 69.512 68.868 0.062 0.000 0.952 4 T HN 0.369 nan 8.240 nan 0.000 0.540 5 P HA 0.267 nan 4.420 nan 0.000 0.275 5 P C -0.813 176.481 177.300 -0.009 0.000 1.228 5 P CA -0.402 62.665 63.100 -0.055 0.000 0.786 5 P CB 0.742 32.226 31.700 -0.360 0.000 0.927 6 K N 1.969 122.397 120.400 0.046 0.000 2.118 6 K HA 0.539 4.867 4.320 0.013 0.000 0.267 6 K C -0.312 176.308 176.600 0.033 0.000 0.991 6 K CA -0.679 55.636 56.287 0.047 0.000 0.916 6 K CB 0.615 33.157 32.500 0.072 0.000 1.041 6 K HN 0.362 nan 8.250 nan 0.000 0.455 7 I N 1.829 122.432 120.570 0.054 0.000 2.533 7 I HA 0.209 4.387 4.170 0.013 0.000 0.290 7 I C -0.833 175.374 176.117 0.151 0.000 1.056 7 I CA -0.384 60.963 61.300 0.077 0.000 1.057 7 I CB 2.075 40.097 38.000 0.036 0.000 1.240 7 I HN 0.403 nan 8.210 nan 0.000 0.423 8 Q N 4.203 124.154 119.800 0.251 0.000 2.274 8 Q HA 0.619 4.967 4.340 0.013 0.000 0.268 8 Q C -1.425 174.862 176.000 0.478 0.000 1.015 8 Q CA -0.711 55.296 55.803 0.339 0.000 0.775 8 Q CB 3.421 32.364 28.738 0.342 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.442 9 V N 5.135 125.297 119.914 0.412 0.000 2.398 9 V HA 0.735 4.863 4.120 0.013 0.000 0.286 9 V C -1.662 174.753 176.094 0.534 0.000 1.026 9 V CA -0.092 62.406 62.300 0.330 0.000 0.868 9 V CB 0.552 32.517 31.823 0.236 0.000 0.982 9 V HN 0.741 nan 8.190 nan 0.000 0.443 10 Y N 2.456 122.851 120.300 0.159 0.000 2.788 10 Y HA 0.795 5.353 4.550 0.013 0.000 0.335 10 Y C -0.523 175.371 175.900 -0.010 0.000 1.287 10 Y CA -0.870 57.375 58.100 0.240 0.000 1.068 10 Y CB 0.821 39.410 38.460 0.214 0.000 1.340 10 Y HN 0.635 nan 8.280 nan 0.000 0.449 11 S N 0.602 116.464 115.700 0.271 0.000 2.509 11 S HA 0.439 4.917 4.470 0.013 0.000 0.297 11 S C 0.713 175.430 174.600 0.196 0.000 1.118 11 S CA -0.557 57.717 58.200 0.124 0.000 1.074 11 S CB 2.201 65.608 63.200 0.345 0.000 1.038 11 S HN 1.036 nan 8.310 nan 0.000 0.498 12 R N 1.067 121.615 120.500 0.080 0.000 2.083 12 R HA -0.089 4.259 4.340 0.013 0.000 0.237 12 R C 0.141 176.336 176.300 -0.176 0.000 1.137 12 R CA 1.379 57.423 56.100 -0.093 0.000 0.951 12 R CB -0.194 29.957 30.300 -0.247 0.000 0.851 12 R HN 0.796 nan 8.270 nan 0.000 0.434 13 H N -0.791 118.392 119.070 0.188 0.000 2.737 13 H HA 0.361 4.925 4.556 0.014 0.000 0.358 13 H C -2.297 173.132 175.328 0.169 0.000 1.187 13 H CA -2.757 53.380 56.048 0.147 0.000 1.221 13 H CB 1.047 30.878 29.762 0.115 0.000 1.799 13 H HN 0.020 nan 8.280 nan 0.000 0.568 14 P HA 0.011 nan 4.420 nan 0.000 0.262 14 P C -0.630 176.800 177.300 0.217 0.000 1.182 14 P CA 0.108 63.335 63.100 0.212 0.000 0.761 14 P CB 0.290 32.076 31.700 0.143 0.000 0.795 15 A N 3.364 126.341 122.820 0.262 0.000 2.488 15 A HA 0.188 4.516 4.320 0.013 0.000 0.249 15 A C 0.286 177.963 177.584 0.154 0.000 1.083 15 A CA 0.404 52.609 52.037 0.281 0.000 0.768 15 A CB -0.359 18.895 19.000 0.424 0.000 1.017 15 A HN 0.602 nan 8.150 nan 0.000 0.496 16 E N 2.975 123.234 120.200 0.098 0.000 2.378 16 E HA 0.109 4.467 4.350 0.013 0.000 0.282 16 E C -0.989 175.621 176.600 0.018 0.000 0.910 16 E CA -0.735 55.695 56.400 0.051 0.000 0.816 16 E CB 0.553 30.270 29.700 0.029 0.000 1.359 16 E HN 0.829 nan 8.360 nan 0.000 0.397 17 N N 1.837 120.559 118.700 0.036 0.000 2.232 17 N HA -0.080 4.668 4.740 0.013 0.000 0.251 17 N C 1.130 176.634 175.510 -0.010 0.000 1.242 17 N CA 1.969 55.033 53.050 0.024 0.000 0.837 17 N CB 0.738 39.249 38.487 0.040 0.000 1.079 17 N HN 0.943 nan 8.380 nan 0.000 0.461 18 G N 0.342 109.125 108.800 -0.028 0.000 2.245 18 G HA2 -0.343 3.625 3.960 0.013 0.000 0.264 18 G HA3 -0.343 3.625 3.960 0.013 0.000 0.264 18 G C 0.309 175.171 174.900 -0.064 0.000 0.985 18 G CA 0.973 46.050 45.100 -0.038 0.000 0.625 18 G HN 0.628 nan 8.290 nan 0.000 0.536 19 K N 1.517 121.868 120.400 -0.080 0.000 2.248 19 K HA 0.625 4.953 4.320 0.013 0.000 0.281 19 K C 0.645 177.148 176.600 -0.162 0.000 1.054 19 K CA 0.190 56.422 56.287 -0.091 0.000 0.903 19 K CB 1.065 33.530 32.500 -0.059 0.000 1.077 19 K HN 0.205 nan 8.250 nan 0.000 0.474 20 S N 3.874 119.486 115.700 -0.147 0.000 2.558 20 S HA 0.115 4.593 4.470 0.013 0.000 0.288 20 S C -0.100 174.384 174.600 -0.193 0.000 1.318 20 S CA -0.013 58.066 58.200 -0.203 0.000 1.056 20 S CB 0.049 63.166 63.200 -0.138 0.000 0.853 20 S HN 0.797 nan 8.310 nan 0.000 0.505 21 N N 1.437 119.951 118.700 -0.310 0.000 3.526 21 N HA 0.482 5.230 4.740 0.013 0.000 0.328 21 N C -2.102 173.353 175.510 -0.091 0.000 1.601 21 N CA -0.502 52.494 53.050 -0.091 0.000 0.834 21 N CB 0.606 38.990 38.487 -0.171 0.000 1.983 21 N HN 0.537 nan 8.380 nan 0.000 0.579 22 F N 0.974 121.105 119.950 0.301 0.000 2.557 22 F HA 0.467 5.001 4.527 0.013 0.000 0.316 22 F C -0.354 175.429 175.800 -0.028 0.000 1.141 22 F CA -0.695 57.428 58.000 0.205 0.000 0.922 22 F CB 1.656 40.681 39.000 0.040 0.000 1.194 22 F HN 0.210 nan 8.300 nan 0.000 0.443 23 L N 5.425 126.396 121.223 -0.420 0.000 2.260 23 L HA 0.504 4.852 4.340 0.013 0.000 0.289 23 L C -0.784 175.798 176.870 -0.480 0.000 1.057 23 L CA -0.137 54.099 54.840 -1.006 0.000 0.811 23 L CB 0.079 41.106 42.059 -1.720 0.000 1.184 23 L HN 0.446 nan 8.230 nan 0.000 0.429 24 N N 3.652 122.026 118.700 -0.542 0.000 2.370 24 N HA 0.451 5.199 4.740 0.013 0.000 0.303 24 N C -1.363 173.896 175.510 -0.417 0.000 1.103 24 N CA -0.352 52.404 53.050 -0.489 0.000 0.848 24 N CB 1.916 39.852 38.487 -0.919 0.000 1.235 24 N HN 0.605 nan 8.380 nan 0.000 0.496 25 c N 3.065 121.607 118.600 -0.098 0.000 2.478 25 c HA 0.390 4.968 4.570 0.013 0.000 0.334 25 c C -1.211 173.048 174.090 0.281 0.000 1.106 25 c CA -0.766 55.604 56.329 0.068 0.000 1.363 25 c CB -1.290 41.240 42.510 0.034 0.000 1.941 25 c HN 0.683 nan 8.230 nan 0.000 0.436 26 Y N 6.526 126.972 120.300 0.244 0.000 2.353 26 Y HA 0.593 5.151 4.550 0.014 0.000 0.340 26 Y C -0.072 175.987 175.900 0.265 0.000 0.972 26 Y CA -0.513 57.776 58.100 0.315 0.000 1.157 26 Y CB 1.269 39.976 38.460 0.410 0.000 1.157 26 Y HN 0.661 nan 8.280 nan 0.000 0.495 27 V N 3.762 123.632 119.914 -0.073 0.000 2.417 27 V HA 0.924 5.052 4.120 0.013 0.000 0.291 27 V C -0.495 175.568 176.094 -0.051 0.000 1.024 27 V CA -0.275 61.969 62.300 -0.094 0.000 0.861 27 V CB 0.780 32.509 31.823 -0.157 0.000 0.985 27 V HN 0.830 nan 8.190 nan 0.000 0.436 28 S N 1.953 117.671 115.700 0.029 0.000 2.685 28 S HA 0.871 5.349 4.470 0.013 0.000 0.282 28 S C 0.724 175.491 174.600 0.279 0.000 1.159 28 S CA -0.090 58.199 58.200 0.147 0.000 0.833 28 S CB 1.200 64.317 63.200 -0.139 0.000 1.151 28 S HN 2.597 nan 8.310 nan 0.000 0.485 29 G N 0.243 109.149 108.800 0.176 0.000 2.168 29 G HA2 -0.203 3.766 3.960 0.013 0.000 0.257 29 G HA3 -0.203 3.766 3.960 0.013 0.000 0.257 29 G C -0.220 174.789 174.900 0.183 0.000 0.997 29 G CA 0.796 45.977 45.100 0.135 0.000 0.708 29 G HN 1.574 nan 8.290 nan 0.000 0.520 30 F N -1.414 118.584 119.950 0.079 0.000 2.497 30 F HA 0.922 5.454 4.527 0.009 0.000 0.331 30 F C -0.019 175.954 175.800 0.287 0.000 1.060 30 F CA -2.201 55.830 58.000 0.051 0.000 0.989 30 F CB 1.320 40.188 39.000 -0.221 0.000 1.245 30 F HN 0.212 nan 8.300 nan 0.000 0.486 31 H N -0.020 119.282 119.070 0.386 0.000 3.151 31 H HA 0.381 4.946 4.556 0.015 0.000 0.333 31 H C -3.023 172.593 175.328 0.480 0.000 1.093 31 H CA -1.461 54.837 56.048 0.416 0.000 1.342 31 H CB 2.412 32.280 29.762 0.176 0.000 1.983 31 H HN 0.422 nan 8.280 nan 0.000 0.503 32 P HA 0.031 nan 4.420 nan 0.000 0.275 32 P C 0.477 177.904 177.300 0.213 0.000 1.270 32 P CA 0.058 63.228 63.100 0.116 0.000 0.791 32 P CB 0.700 32.447 31.700 0.079 0.000 1.089 33 S N -2.013 113.561 115.700 -0.211 0.000 2.453 33 S HA -0.085 4.393 4.470 0.013 0.000 0.231 33 S C 0.672 175.280 174.600 0.014 0.000 1.005 33 S CA 0.500 58.437 58.200 -0.439 0.000 0.949 33 S CB -1.037 61.423 63.200 -1.233 0.000 0.774 33 S HN 0.481 nan 8.310 nan 0.000 0.510 34 D N 1.093 121.489 120.400 -0.007 0.000 2.472 34 D HA 0.374 5.022 4.640 0.013 0.000 0.248 34 D C -0.552 175.787 176.300 0.065 0.000 1.174 34 D CA 0.403 54.399 54.000 -0.007 0.000 0.883 34 D CB 0.088 40.853 40.800 -0.059 0.000 1.149 34 D HN 0.457 nan 8.370 nan 0.000 0.488 35 I N 2.155 122.738 120.570 0.023 0.000 2.908 35 I HA 0.268 4.446 4.170 0.013 0.000 0.300 35 I C -1.608 174.450 176.117 -0.097 0.000 1.385 35 I CA -0.768 60.515 61.300 -0.029 0.000 1.004 35 I CB 1.946 39.830 38.000 -0.192 0.000 1.309 35 I HN 0.349 nan 8.210 nan 0.000 0.449 36 E N 5.749 125.865 120.200 -0.140 0.000 2.165 36 E HA 0.631 4.989 4.350 0.013 0.000 0.266 36 E C -1.968 174.462 176.600 -0.283 0.000 0.889 36 E CA -0.600 55.698 56.400 -0.170 0.000 0.756 36 E CB 1.992 31.625 29.700 -0.112 0.000 1.131 36 E HN 0.391 nan 8.360 nan 0.000 0.411 37 V N 4.572 124.212 119.914 -0.455 0.000 2.588 37 V HA 0.423 4.551 4.120 0.013 0.000 0.304 37 V C -0.738 175.077 176.094 -0.466 0.000 1.042 37 V CA -0.879 61.042 62.300 -0.632 0.000 0.877 37 V CB 2.003 33.002 31.823 -1.373 0.000 0.996 37 V HN 0.709 nan 8.190 nan 0.000 0.425 38 D N 3.838 124.070 120.400 -0.280 0.000 2.738 38 D HA 0.570 5.218 4.640 0.013 0.000 0.237 38 D C -0.863 175.369 176.300 -0.113 0.000 1.123 38 D CA -0.341 53.566 54.000 -0.155 0.000 0.856 38 D CB 2.994 43.736 40.800 -0.096 0.000 1.552 38 D HN 0.291 nan 8.370 nan 0.000 0.480 39 L N 1.780 122.962 121.223 -0.068 0.000 2.309 39 L HA 0.512 4.860 4.340 0.013 0.000 0.282 39 L C -0.319 176.552 176.870 0.001 0.000 1.036 39 L CA -0.706 54.108 54.840 -0.044 0.000 0.806 39 L CB 1.082 43.103 42.059 -0.064 0.000 1.220 39 L HN 0.123 nan 8.230 nan 0.000 0.429 40 L N 3.532 124.778 121.223 0.038 0.000 2.346 40 L HA 0.559 4.907 4.340 0.013 0.000 0.274 40 L C -0.366 176.560 176.870 0.093 0.000 1.007 40 L CA -0.676 54.193 54.840 0.048 0.000 0.818 40 L CB 2.095 44.165 42.059 0.019 0.000 1.284 40 L HN 0.501 nan 8.230 nan 0.000 0.424 41 K N 3.234 123.645 120.400 0.019 0.000 2.507 41 K HA 0.283 4.611 4.320 0.013 0.000 0.253 41 K C -0.613 175.890 176.600 -0.161 0.000 0.969 41 K CA -0.446 55.743 56.287 -0.164 0.000 0.908 41 K CB 0.547 33.036 32.500 -0.019 0.000 1.127 41 K HN 0.676 nan 8.250 nan 0.000 0.437 42 N N 3.379 121.958 118.700 -0.203 0.000 2.727 42 N HA -0.203 4.545 4.740 0.013 0.000 0.251 42 N C 0.540 176.015 175.510 -0.059 0.000 1.040 42 N CA 1.379 54.361 53.050 -0.114 0.000 0.712 42 N CB -1.205 37.220 38.487 -0.105 0.000 0.912 42 N HN 1.124 nan 8.380 nan 0.000 0.545 43 G N -1.310 107.466 108.800 -0.041 0.000 2.245 43 G HA2 -0.343 3.625 3.960 0.013 0.000 0.264 43 G HA3 -0.343 3.625 3.960 0.013 0.000 0.264 43 G C -0.093 174.797 174.900 -0.017 0.000 0.985 43 G CA 0.926 46.014 45.100 -0.021 0.000 0.625 43 G HN 0.492 nan 8.290 nan 0.000 0.536 44 E N 0.339 120.528 120.200 -0.019 0.000 2.214 44 E HA 0.480 4.838 4.350 0.013 0.000 0.274 44 E C 0.532 177.131 176.600 -0.001 0.000 0.977 44 E CA -0.908 55.486 56.400 -0.010 0.000 0.827 44 E CB 0.943 30.638 29.700 -0.009 0.000 1.130 44 E HN 0.381 nan 8.360 nan 0.000 0.394 45 R N 1.594 122.093 120.500 -0.002 0.000 2.449 45 R HA 0.124 4.472 4.340 0.013 0.000 0.296 45 R C 0.207 176.513 176.300 0.009 0.000 1.047 45 R CA -0.240 55.859 56.100 -0.001 0.000 1.018 45 R CB 0.332 30.627 30.300 -0.009 0.000 0.962 45 R HN 0.307 nan 8.270 nan 0.000 0.428 46 I N 4.420 124.999 120.570 0.015 0.000 2.441 46 I HA -0.055 4.123 4.170 0.013 0.000 0.287 46 I C 1.743 177.866 176.117 0.010 0.000 1.049 46 I CA 0.151 61.465 61.300 0.022 0.000 1.381 46 I CB 0.861 38.876 38.000 0.025 0.000 1.409 46 I HN 0.756 nan 8.210 nan 0.000 0.523 47 E N 7.719 127.926 120.200 0.011 0.000 1.992 47 E HA -0.160 4.198 4.350 0.013 0.000 0.202 47 E C 0.098 176.698 176.600 0.001 0.000 1.007 47 E CA 0.832 57.236 56.400 0.006 0.000 0.857 47 E CB -0.248 29.456 29.700 0.008 0.000 0.796 47 E HN 0.460 nan 8.360 nan 0.000 0.486 48 K N 1.537 121.935 120.400 -0.004 0.000 2.083 48 K HA 0.226 4.554 4.320 0.013 0.000 0.246 48 K C -1.242 175.335 176.600 -0.038 0.000 1.160 48 K CA -0.197 56.080 56.287 -0.017 0.000 1.060 48 K CB 0.680 33.173 32.500 -0.012 0.000 1.417 48 K HN 0.038 nan 8.250 nan 0.000 0.329 49 V N 3.945 123.837 119.914 -0.036 0.000 2.409 49 V HA 0.151 4.279 4.120 0.013 0.000 0.291 49 V C 0.205 176.247 176.094 -0.087 0.000 1.020 49 V CA -0.797 61.469 62.300 -0.058 0.000 0.848 49 V CB 1.363 33.197 31.823 0.019 0.000 0.990 49 V HN 0.636 nan 8.190 nan 0.000 0.430 50 E N 4.875 124.886 120.200 -0.315 0.000 2.303 50 E HA 0.644 5.002 4.350 0.013 0.000 0.254 50 E C -1.217 175.082 176.600 -0.501 0.000 0.979 50 E CA -0.718 55.446 56.400 -0.394 0.000 0.843 50 E CB 2.661 32.068 29.700 -0.490 0.000 1.245 50 E HN 0.811 nan 8.360 nan 0.000 0.413 51 H N -1.932 116.865 119.070 -0.455 0.000 2.985 51 H HA 0.380 4.945 4.556 0.014 0.000 0.360 51 H C -0.560 174.706 175.328 -0.103 0.000 1.221 51 H CA -0.708 55.072 56.048 -0.447 0.000 1.121 51 H CB 1.107 30.184 29.762 -1.143 0.000 1.854 51 H HN 0.607 nan 8.280 nan 0.000 0.551 52 S N 0.720 116.488 115.700 0.113 0.000 2.617 52 S HA 0.069 4.547 4.470 0.013 0.000 0.259 52 S C -0.156 174.491 174.600 0.078 0.000 1.301 52 S CA -0.690 57.574 58.200 0.107 0.000 0.984 52 S CB 0.447 63.751 63.200 0.174 0.000 0.954 52 S HN 0.587 nan 8.310 nan 0.000 0.572 53 D N 0.947 121.373 120.400 0.043 0.000 2.351 53 D HA 0.188 4.836 4.640 0.013 0.000 0.251 53 D C 0.067 176.387 176.300 0.035 0.000 1.137 53 D CA -0.319 53.700 54.000 0.032 0.000 0.879 53 D CB 0.625 41.427 40.800 0.005 0.000 1.181 53 D HN 0.497 nan 8.370 nan 0.000 0.448 54 L N 2.273 123.521 121.223 0.041 0.000 2.628 54 L HA 0.041 4.389 4.340 0.013 0.000 0.274 54 L C 0.172 177.014 176.870 -0.048 0.000 1.209 54 L CA 1.059 55.897 54.840 -0.003 0.000 0.930 54 L CB 0.140 42.186 42.059 -0.021 0.000 1.183 54 L HN 0.265 nan 8.230 nan 0.000 0.492 55 S N 3.777 119.344 115.700 -0.222 0.000 2.794 55 S HA 0.887 5.365 4.470 0.013 0.000 0.299 55 S C -1.144 173.223 174.600 -0.388 0.000 1.179 55 S CA -0.443 57.528 58.200 -0.382 0.000 0.838 55 S CB 0.922 63.795 63.200 -0.544 0.000 1.206 55 S HN 0.555 nan 8.310 nan 0.000 0.523 56 F N -0.650 119.139 119.950 -0.269 0.000 2.662 56 F HA 0.831 5.366 4.527 0.013 0.000 0.312 56 F C -0.212 175.650 175.800 0.103 0.000 1.113 56 F CA -0.924 56.989 58.000 -0.145 0.000 0.951 56 F CB 0.848 39.687 39.000 -0.270 0.000 1.344 56 F HN 0.384 nan 8.300 nan 0.000 0.462 57 S N 0.575 116.482 115.700 0.344 0.000 2.686 57 S HA 0.261 4.739 4.470 0.013 0.000 0.270 57 S C 1.104 175.702 174.600 -0.003 0.000 1.194 57 S CA -0.725 57.578 58.200 0.172 0.000 0.990 57 S CB 1.277 64.550 63.200 0.121 0.000 1.029 57 S HN 0.822 nan 8.310 nan 0.000 0.560 58 K N 0.962 121.294 120.400 -0.113 0.000 2.113 58 K HA -0.202 4.126 4.320 0.013 0.000 0.208 58 K C 0.789 177.109 176.600 -0.466 0.000 1.047 58 K CA 1.977 58.099 56.287 -0.275 0.000 0.928 58 K CB -0.396 31.997 32.500 -0.178 0.000 0.716 58 K HN 0.697 nan 8.250 nan 0.000 0.446 59 D N -1.947 118.290 120.400 -0.270 0.000 2.319 59 D HA -0.110 4.538 4.640 0.013 0.000 0.230 59 D C -0.168 176.061 176.300 -0.119 0.000 1.094 59 D CA 0.065 53.934 54.000 -0.217 0.000 0.856 59 D CB -0.624 40.140 40.800 -0.060 0.000 0.915 59 D HN 0.496 nan 8.370 nan 0.000 0.517 60 W N -0.113 121.136 121.300 -0.084 0.000 1.828 60 W HA -0.301 4.363 4.660 0.007 0.000 0.253 60 W C 0.410 176.683 176.519 -0.410 0.000 1.019 60 W CA 0.475 57.640 57.345 -0.300 0.000 0.447 60 W CB -2.428 26.809 29.460 -0.372 0.000 2.033 60 W HN 0.196 nan 8.180 nan 0.000 1.268 61 S N 0.764 116.427 115.700 -0.062 0.000 2.576 61 S HA 0.558 5.036 4.470 0.013 0.000 0.276 61 S C -0.159 174.267 174.600 -0.290 0.000 1.339 61 S CA -0.570 57.544 58.200 -0.143 0.000 1.039 61 S CB 0.830 64.025 63.200 -0.010 0.000 0.902 61 S HN 0.064 nan 8.310 nan 0.000 0.516 62 F N 1.259 121.007 119.950 -0.337 0.000 2.370 62 F HA 0.587 5.123 4.527 0.015 0.000 0.319 62 F C 0.192 175.677 175.800 -0.525 0.000 1.129 62 F CA -0.692 56.975 58.000 -0.555 0.000 1.109 62 F CB 0.741 39.171 39.000 -0.951 0.000 1.262 62 F HN 0.761 nan 8.300 nan 0.000 0.534 63 Y N -0.578 119.731 120.300 0.015 0.000 2.513 63 Y HA 0.814 5.371 4.550 0.011 0.000 0.340 63 Y C -2.072 173.986 175.900 0.263 0.000 1.055 63 Y CA -1.835 56.341 58.100 0.127 0.000 1.020 63 Y CB 1.005 39.508 38.460 0.072 0.000 1.301 63 Y HN 0.485 nan 8.280 nan 0.000 0.453 64 L N 3.894 125.401 121.223 0.474 0.000 2.466 64 L HA 0.570 4.918 4.340 0.013 0.000 0.258 64 L C -1.713 175.444 176.870 0.479 0.000 0.973 64 L CA -1.134 53.956 54.840 0.417 0.000 0.826 64 L CB 2.685 44.967 42.059 0.373 0.000 1.372 64 L HN 0.753 nan 8.230 nan 0.000 0.409 65 L N 1.962 123.446 121.223 0.434 0.000 2.325 65 L HA 0.552 4.900 4.340 0.013 0.000 0.281 65 L C -1.461 175.619 176.870 0.349 0.000 1.004 65 L CA 0.034 55.158 54.840 0.475 0.000 0.823 65 L CB 1.069 43.361 42.059 0.387 0.000 1.236 65 L HN 0.263 nan 8.230 nan 0.000 0.415 66 Y N 5.355 125.826 120.300 0.285 0.000 2.360 66 Y HA 0.640 5.198 4.550 0.013 0.000 0.337 66 Y C -0.558 175.464 175.900 0.202 0.000 1.039 66 Y CA -0.169 58.047 58.100 0.193 0.000 1.109 66 Y CB 1.488 39.984 38.460 0.061 0.000 1.201 66 Y HN 0.608 nan 8.280 nan 0.000 0.458 67 Y N -1.013 119.352 120.300 0.108 0.000 2.609 67 Y HA 0.779 5.336 4.550 0.013 0.000 0.336 67 Y C -1.016 174.934 175.900 0.083 0.000 1.129 67 Y CA -1.208 56.917 58.100 0.042 0.000 1.040 67 Y CB 2.017 40.488 38.460 0.019 0.000 1.310 67 Y HN 0.508 nan 8.280 nan 0.000 0.460 68 T N 0.989 115.646 114.554 0.172 0.000 3.097 68 T HA 0.215 4.573 4.350 0.013 0.000 0.332 68 T C -1.771 172.941 174.700 0.021 0.000 1.269 68 T CA -0.628 61.515 62.100 0.072 0.000 1.076 68 T CB 1.467 70.296 68.868 -0.064 0.000 1.209 68 T HN 0.932 nan 8.240 nan 0.000 0.474 69 E N 3.588 123.693 120.200 -0.159 0.000 2.344 69 E HA 0.513 4.871 4.350 0.013 0.000 0.270 69 E C -0.640 175.862 176.600 -0.163 0.000 1.021 69 E CA -0.394 55.628 56.400 -0.630 0.000 0.887 69 E CB 0.336 29.551 29.700 -0.809 0.000 0.997 69 E HN 0.435 nan 8.360 nan 0.000 0.429 70 F N 0.712 120.388 119.950 -0.455 0.000 2.726 70 F HA 0.606 5.141 4.527 0.014 0.000 0.324 70 F C -1.227 174.428 175.800 -0.242 0.000 1.140 70 F CA -1.437 56.371 58.000 -0.319 0.000 0.964 70 F CB 1.298 40.029 39.000 -0.450 0.000 1.399 70 F HN 0.118 nan 8.300 nan 0.000 0.491 71 T N 3.453 117.770 114.554 -0.395 0.000 3.009 71 T HA 0.387 4.745 4.350 0.013 0.000 0.346 71 T C -2.818 171.702 174.700 -0.301 0.000 1.092 71 T CA -0.990 60.861 62.100 -0.415 0.000 1.080 71 T CB 0.936 69.708 68.868 -0.160 0.000 1.037 71 T HN 0.492 nan 8.240 nan 0.000 0.487 72 P HA 0.218 nan 4.420 nan 0.000 0.268 72 P C -0.216 177.158 177.300 0.124 0.000 1.208 72 P CA 0.046 63.146 63.100 0.000 0.000 0.777 72 P CB 0.723 32.451 31.700 0.046 0.000 0.875 73 T N -2.435 112.270 114.554 0.251 0.000 2.841 73 T HA 0.280 4.638 4.350 0.013 0.000 0.296 73 T C 0.823 175.623 174.700 0.166 0.000 1.166 73 T CA -0.685 61.510 62.100 0.158 0.000 1.007 73 T CB 1.488 70.432 68.868 0.126 0.000 1.253 73 T HN 0.226 nan 8.240 nan 0.000 0.511 74 E N 0.179 120.439 120.200 0.100 0.000 2.152 74 E HA -0.004 4.354 4.350 0.013 0.000 0.192 74 E C 1.658 178.298 176.600 0.067 0.000 0.983 74 E CA 0.811 57.255 56.400 0.074 0.000 0.818 74 E CB 0.066 29.792 29.700 0.044 0.000 0.758 74 E HN 0.458 nan 8.360 nan 0.000 0.467 75 K N 0.775 121.213 120.400 0.063 0.000 2.067 75 K HA 0.015 4.343 4.320 0.013 0.000 0.203 75 K C 0.345 176.965 176.600 0.033 0.000 1.048 75 K CA 0.284 56.594 56.287 0.040 0.000 0.954 75 K CB -0.233 32.283 32.500 0.026 0.000 0.737 75 K HN 0.086 nan 8.250 nan 0.000 0.444 76 D N 3.308 123.738 120.400 0.049 0.000 2.434 76 D HA -0.035 4.613 4.640 0.013 0.000 0.252 76 D C 0.196 176.463 176.300 -0.055 0.000 1.185 76 D CA 0.516 54.491 54.000 -0.043 0.000 0.886 76 D CB 0.509 41.294 40.800 -0.024 0.000 1.148 76 D HN 0.245 nan 8.370 nan 0.000 0.483 77 E N 2.004 122.100 120.200 -0.173 0.000 2.179 77 E HA 0.440 4.798 4.350 0.013 0.000 0.275 77 E C -0.946 175.519 176.600 -0.226 0.000 0.945 77 E CA -0.788 55.579 56.400 -0.054 0.000 0.792 77 E CB 1.154 30.851 29.700 -0.004 0.000 1.125 77 E HN 0.292 nan 8.360 nan 0.000 0.397 78 Y N 0.834 121.293 120.300 0.265 0.000 2.549 78 Y HA 0.737 5.295 4.550 0.013 0.000 0.339 78 Y C 0.088 176.084 175.900 0.160 0.000 1.053 78 Y CA -0.666 57.534 58.100 0.167 0.000 1.105 78 Y CB 2.492 41.003 38.460 0.084 0.000 1.258 78 Y HN 0.838 nan 8.280 nan 0.000 0.478 79 A N 0.197 123.156 122.820 0.231 0.000 2.586 79 A HA 0.633 4.961 4.320 0.013 0.000 0.290 79 A C -1.958 175.666 177.584 0.067 0.000 1.086 79 A CA -0.741 51.385 52.037 0.147 0.000 0.665 79 A CB 0.989 20.049 19.000 0.100 0.000 1.279 79 A HN 0.816 nan 8.150 nan 0.000 0.423 80 c N 0.593 119.218 118.600 0.042 0.000 2.379 80 c HA 0.837 5.415 4.570 0.013 0.000 0.323 80 c C 0.082 174.152 174.090 -0.033 0.000 1.262 80 c CA -0.442 55.878 56.329 -0.016 0.000 1.581 80 c CB 0.404 42.904 42.510 -0.016 0.000 2.221 80 c HN 0.894 nan 8.230 nan 0.000 0.497 81 R N 4.632 125.090 120.500 -0.070 0.000 2.310 81 R HA 0.744 5.092 4.340 0.013 0.000 0.324 81 R C -1.636 174.591 176.300 -0.122 0.000 0.955 81 R CA -0.281 55.775 56.100 -0.073 0.000 0.830 81 R CB 1.090 31.354 30.300 -0.059 0.000 1.154 81 R HN 0.644 nan 8.270 nan 0.000 0.458 82 V N 4.540 124.388 119.914 -0.110 0.000 2.540 82 V HA 0.391 4.519 4.120 0.013 0.000 0.302 82 V C -0.451 175.584 176.094 -0.098 0.000 1.035 82 V CA -0.872 61.340 62.300 -0.146 0.000 0.873 82 V CB 1.762 33.486 31.823 -0.165 0.000 0.992 82 V HN 0.853 nan 8.190 nan 0.000 0.428 83 N N 2.317 120.957 118.700 -0.099 0.000 2.284 83 N HA 0.533 5.281 4.740 0.013 0.000 0.300 83 N C -1.475 174.033 175.510 -0.002 0.000 1.047 83 N CA -0.547 52.475 53.050 -0.047 0.000 0.821 83 N CB 1.319 39.773 38.487 -0.055 0.000 1.337 83 N HN 0.890 nan 8.380 nan 0.000 0.482 84 H N 1.849 120.864 119.070 -0.090 0.000 3.037 84 H HA 0.100 4.663 4.556 0.013 0.000 0.355 84 H C 0.918 176.231 175.328 -0.025 0.000 1.263 84 H CA -0.579 55.425 56.048 -0.072 0.000 1.129 84 H CB 1.710 31.416 29.762 -0.093 0.000 1.861 84 H HN 0.365 nan 8.280 nan 0.000 0.546 85 V N 1.020 120.639 119.914 -0.493 0.000 2.469 85 V HA -0.206 3.922 4.120 0.013 0.000 0.251 85 V C 1.948 178.020 176.094 -0.037 0.000 1.064 85 V CA 2.382 64.541 62.300 -0.235 0.000 1.066 85 V CB -1.648 30.018 31.823 -0.262 0.000 0.667 85 V HN 0.816 nan 8.190 nan 0.000 0.461 86 T N -1.714 112.925 114.554 0.142 0.000 3.160 86 T HA 0.244 4.602 4.350 0.013 0.000 0.257 86 T C 0.484 175.260 174.700 0.126 0.000 1.147 86 T CA 0.279 62.493 62.100 0.191 0.000 1.064 86 T CB -0.738 68.308 68.868 0.297 0.000 0.949 86 T HN 0.477 nan 8.240 nan 0.000 0.526 87 L N 2.321 123.604 121.223 0.100 0.000 2.298 87 L HA 0.390 4.738 4.340 0.013 0.000 0.284 87 L C 1.462 178.349 176.870 0.027 0.000 1.013 87 L CA -0.734 54.140 54.840 0.057 0.000 0.824 87 L CB 1.704 43.794 42.059 0.051 0.000 1.221 87 L HN 0.180 nan 8.230 nan 0.000 0.418 88 S N 1.583 117.296 115.700 0.022 0.000 2.474 88 S HA -0.110 4.368 4.470 0.013 0.000 0.235 88 S C 0.468 175.070 174.600 0.004 0.000 0.997 88 S CA 0.440 58.647 58.200 0.011 0.000 0.949 88 S CB 0.004 63.211 63.200 0.012 0.000 0.766 88 S HN 0.751 nan 8.310 nan 0.000 0.517 89 Q N 0.898 120.701 119.800 0.005 0.000 2.353 89 Q HA 0.388 4.736 4.340 0.013 0.000 0.275 89 Q C -3.196 172.801 176.000 -0.004 0.000 1.029 89 Q CA -2.196 53.606 55.803 -0.001 0.000 0.848 89 Q CB 1.955 30.693 28.738 -0.000 0.000 1.390 89 Q HN 0.055 nan 8.270 nan 0.000 0.401 90 P HA -0.012 nan 4.420 nan 0.000 0.264 90 P C -1.227 176.063 177.300 -0.017 0.000 1.193 90 P CA 0.285 63.372 63.100 -0.021 0.000 0.763 90 P CB 0.612 32.294 31.700 -0.029 0.000 0.810 91 K N 3.198 123.586 120.400 -0.021 0.000 2.172 91 K HA 0.412 4.740 4.320 0.013 0.000 0.276 91 K C -0.670 175.920 176.600 -0.016 0.000 1.013 91 K CA -0.747 55.532 56.287 -0.013 0.000 0.913 91 K CB 0.348 32.841 32.500 -0.012 0.000 1.055 91 K HN 0.281 nan 8.250 nan 0.000 0.461 92 I N 4.081 124.650 120.570 -0.002 0.000 2.389 92 I HA 0.226 4.404 4.170 0.013 0.000 0.288 92 I C -0.913 175.219 176.117 0.025 0.000 0.999 92 I CA -0.697 60.607 61.300 0.006 0.000 1.129 92 I CB 1.898 39.903 38.000 0.008 0.000 1.288 92 I HN 0.196 nan 8.210 nan 0.000 0.444 93 V N 6.255 126.192 119.914 0.038 0.000 2.409 93 V HA 0.443 4.571 4.120 0.013 0.000 0.291 93 V C 0.145 176.301 176.094 0.102 0.000 1.020 93 V CA -0.973 61.367 62.300 0.067 0.000 0.848 93 V CB 1.494 33.362 31.823 0.076 0.000 0.990 93 V HN 0.503 nan 8.190 nan 0.000 0.430 94 K N 2.674 123.139 120.400 0.109 0.000 2.218 94 K HA 0.190 4.518 4.320 0.013 0.000 0.276 94 K C -0.486 176.252 176.600 0.231 0.000 1.022 94 K CA -0.430 55.948 56.287 0.151 0.000 0.946 94 K CB 1.343 33.904 32.500 0.101 0.000 1.000 94 K HN 0.710 nan 8.250 nan 0.000 0.468 95 W N 3.157 124.516 121.300 0.098 0.000 2.304 95 W HA 0.074 4.741 4.660 0.012 0.000 0.313 95 W C -0.456 176.137 176.519 0.122 0.000 1.323 95 W CA -0.379 57.036 57.345 0.118 0.000 1.223 95 W CB 0.378 29.921 29.460 0.139 0.000 1.237 95 W HN 0.454 nan 8.180 nan 0.000 0.535 96 D N 5.562 125.776 120.400 -0.310 0.000 2.438 96 D HA 0.126 4.774 4.640 0.013 0.000 0.257 96 D C 1.473 177.428 176.300 -0.575 0.000 1.148 96 D CA -0.399 53.356 54.000 -0.409 0.000 0.902 96 D CB 0.753 41.472 40.800 -0.135 0.000 1.062 96 D HN 0.502 nan 8.370 nan 0.000 0.518 97 R N 2.878 122.777 120.500 -1.001 0.000 2.237 97 R HA -0.131 4.217 4.340 0.013 0.000 0.219 97 R C 0.938 177.095 176.300 -0.237 0.000 1.080 97 R CA 0.695 56.435 56.100 -0.600 0.000 0.995 97 R CB -0.220 29.672 30.300 -0.681 0.000 0.875 97 R HN 0.415 nan 8.270 nan 0.000 0.462 98 D N 2.070 122.330 120.400 -0.234 0.000 2.092 98 D HA -0.147 4.501 4.640 0.013 0.000 0.193 98 D C 1.340 177.600 176.300 -0.065 0.000 0.994 98 D CA 1.475 55.404 54.000 -0.118 0.000 0.828 98 D CB -0.115 40.621 40.800 -0.107 0.000 0.963 98 D HN 0.411 nan 8.370 nan 0.000 0.450 99 M N 0.000 119.564 119.600 -0.060 0.000 2.572 99 M HA 0.000 4.488 4.480 0.013 0.000 0.227 99 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 99 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411