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 2uxc_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 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 R N -0.229 120.180 120.500 -0.152 0.000 2.923 2 R HA 0.924 5.264 4.340 0.000 0.000 0.252 2 R C -0.983 174.966 176.300 -0.585 0.000 1.130 2 R CA -1.256 54.635 56.100 -0.348 0.000 1.043 2 R CB 1.598 31.652 30.300 -0.410 0.000 1.205 2 R HN 0.825 nan 8.270 nan 0.000 0.495 3 R N 0.333 120.478 120.500 -0.592 0.000 2.393 3 R HA 0.460 4.800 4.340 0.000 0.000 0.310 3 R C -1.162 174.782 176.300 -0.594 0.000 0.968 3 R CA -0.539 55.274 56.100 -0.480 0.000 0.867 3 R CB 0.718 30.890 30.300 -0.213 0.000 1.124 3 R HN 0.455 nan 8.270 nan 0.000 0.450 4 Y N 0.489 120.772 120.300 -0.029 0.000 2.914 4 Y HA 0.457 5.007 4.550 0.000 0.000 0.315 4 Y C -0.277 175.573 175.900 -0.084 0.000 1.345 4 Y CA -1.392 56.689 58.100 -0.031 0.000 1.121 4 Y CB 1.755 40.200 38.460 -0.026 0.000 1.363 4 Y HN 0.557 nan 8.280 nan 0.000 0.566 5 E N 0.601 120.870 120.200 0.115 0.000 2.621 5 E HA 0.370 4.720 4.350 0.000 0.000 0.263 5 E C -1.762 174.788 176.600 -0.083 0.000 1.033 5 E CA -0.348 55.982 56.400 -0.117 0.000 0.778 5 E CB 1.769 31.482 29.700 0.022 0.000 1.426 5 E HN 0.231 nan 8.360 nan 0.000 0.394 6 V N 3.392 123.249 119.914 -0.094 0.000 2.521 6 V HA 0.091 4.211 4.120 0.000 0.000 0.286 6 V C 0.337 176.398 176.094 -0.055 0.000 1.034 6 V CA -0.148 62.151 62.300 -0.002 0.000 1.045 6 V CB 0.336 32.243 31.823 0.140 0.000 0.974 6 V HN 0.563 nan 8.190 nan 0.000 0.480 7 N N 5.293 124.013 118.700 0.033 0.000 2.362 7 N HA 0.644 5.384 4.740 0.000 0.000 0.298 7 N C -0.926 174.627 175.510 0.072 0.000 1.048 7 N CA -0.389 52.714 53.050 0.089 0.000 0.858 7 N CB 2.573 41.163 38.487 0.173 0.000 1.218 7 N HN 0.514 nan 8.380 nan 0.000 0.488 8 I N 1.681 122.289 120.570 0.063 0.000 2.534 8 I HA 0.266 4.436 4.170 0.000 0.000 0.288 8 I C -0.757 175.367 176.117 0.013 0.000 1.077 8 I CA -0.931 60.400 61.300 0.051 0.000 1.051 8 I CB 2.297 40.342 38.000 0.075 0.000 1.234 8 I HN 0.007 nan 8.210 nan 0.000 0.425 9 V N 6.612 126.484 119.914 -0.070 0.000 2.334 9 V HA 0.485 4.605 4.120 0.000 0.000 0.281 9 V C -0.282 175.707 176.094 -0.174 0.000 1.016 9 V CA -0.620 61.498 62.300 -0.302 0.000 0.832 9 V CB 1.138 32.683 31.823 -0.463 0.000 0.999 9 V HN 0.499 nan 8.190 nan 0.000 0.439 10 L N 1.445 122.601 121.223 -0.112 0.000 2.319 10 L HA 0.680 5.020 4.340 0.000 0.000 0.267 10 L C 0.276 177.113 176.870 -0.055 0.000 1.011 10 L CA -1.006 53.802 54.840 -0.053 0.000 0.818 10 L CB 0.786 42.841 42.059 -0.006 0.000 1.316 10 L HN 0.372 nan 8.230 nan 0.000 0.432 11 N N 2.904 121.568 118.700 -0.060 0.000 1.923 11 N HA -0.098 4.642 4.740 0.000 0.000 0.305 11 N C -1.447 174.034 175.510 -0.049 0.000 1.339 11 N CA -0.168 52.848 53.050 -0.057 0.000 0.825 11 N CB 0.700 39.155 38.487 -0.054 0.000 1.095 11 N HN 0.635 nan 8.380 nan 0.000 0.498 12 P HA -0.166 nan 4.420 nan 0.000 0.215 12 P C 0.023 177.323 177.300 0.000 0.000 1.153 12 P CA 1.350 64.463 63.100 0.023 0.000 0.853 12 P CB -0.018 31.689 31.700 0.011 0.000 0.788 13 N N 0.934 119.621 118.700 -0.021 0.000 3.229 13 N HA 0.199 4.939 4.740 0.000 0.000 0.275 13 N C -0.570 174.911 175.510 -0.048 0.000 1.225 13 N CA -0.149 52.886 53.050 -0.026 0.000 1.119 13 N CB 0.083 38.561 38.487 -0.015 0.000 1.392 13 N HN 0.206 nan 8.380 nan 0.000 0.520 14 L N 0.952 122.126 121.223 -0.081 0.000 2.346 14 L HA 0.316 4.656 4.340 0.000 0.000 0.276 14 L C -0.191 176.624 176.870 -0.093 0.000 1.006 14 L CA -1.233 53.550 54.840 -0.094 0.000 0.817 14 L CB 1.690 43.668 42.059 -0.135 0.000 1.272 14 L HN 0.294 nan 8.230 nan 0.000 0.421 15 D N 0.740 121.100 120.400 -0.067 0.000 2.362 15 D HA -0.035 4.605 4.640 0.000 0.000 0.242 15 D C 0.682 176.941 176.300 -0.068 0.000 1.132 15 D CA -0.450 53.518 54.000 -0.054 0.000 0.907 15 D CB 0.769 41.547 40.800 -0.036 0.000 1.195 15 D HN 0.415 nan 8.370 nan 0.000 0.429 16 Q N 0.948 120.717 119.800 -0.053 0.000 2.325 16 Q HA -0.191 4.149 4.340 0.000 0.000 0.211 16 Q C 1.357 177.330 176.000 -0.045 0.000 0.988 16 Q CA 1.695 57.468 55.803 -0.050 0.000 0.887 16 Q CB -0.217 28.507 28.738 -0.023 0.000 0.915 16 Q HN 0.540 nan 8.270 nan 0.000 0.440 17 S N -0.399 115.278 115.700 -0.039 0.000 2.325 17 S HA -0.131 4.339 4.470 0.000 0.000 0.214 17 S C 1.763 176.339 174.600 -0.039 0.000 1.031 17 S CA 1.038 59.219 58.200 -0.031 0.000 0.972 17 S CB -0.339 62.846 63.200 -0.024 0.000 0.908 17 S HN 0.465 nan 8.310 nan 0.000 0.453 18 Q N 1.044 120.815 119.800 -0.047 0.000 2.112 18 Q HA -0.132 4.208 4.340 0.000 0.000 0.206 18 Q C 2.268 178.228 176.000 -0.067 0.000 0.987 18 Q CA 1.407 57.180 55.803 -0.051 0.000 0.858 18 Q CB -0.503 28.202 28.738 -0.056 0.000 0.905 18 Q HN 0.476 nan 8.270 nan 0.000 0.420 19 L N 0.364 121.526 121.223 -0.101 0.000 1.971 19 L HA -0.240 4.100 4.340 0.000 0.000 0.215 19 L C 2.265 179.090 176.870 -0.076 0.000 1.072 19 L CA 1.768 56.524 54.840 -0.140 0.000 0.758 19 L CB -0.496 41.426 42.059 -0.228 0.000 0.889 19 L HN 0.240 nan 8.230 nan 0.000 0.433 20 A N -0.539 122.251 122.820 -0.051 0.000 2.076 20 A HA -0.233 4.087 4.320 0.000 0.000 0.220 20 A C 2.116 179.694 177.584 -0.011 0.000 1.160 20 A CA 1.951 53.977 52.037 -0.018 0.000 0.653 20 A CB -0.790 18.203 19.000 -0.011 0.000 0.801 20 A HN 0.576 nan 8.150 nan 0.000 0.455 21 L N -0.986 120.226 121.223 -0.020 0.000 2.162 21 L HA 0.024 4.364 4.340 0.000 0.000 0.205 21 L C 2.055 178.920 176.870 -0.008 0.000 1.086 21 L CA 1.702 56.534 54.840 -0.012 0.000 0.778 21 L CB -0.365 41.684 42.059 -0.016 0.000 0.928 21 L HN 0.236 nan 8.230 nan 0.000 0.446 22 E N 0.562 120.754 120.200 -0.014 0.000 2.047 22 E HA -0.207 4.143 4.350 0.000 0.000 0.191 22 E C 2.091 178.704 176.600 0.021 0.000 0.987 22 E CA 1.336 57.735 56.400 -0.002 0.000 0.799 22 E CB -0.208 29.483 29.700 -0.016 0.000 0.752 22 E HN 0.567 nan 8.360 nan 0.000 0.449 23 K N 0.758 121.175 120.400 0.029 0.000 2.209 23 K HA -0.168 4.152 4.320 0.000 0.000 0.204 23 K C 2.079 178.693 176.600 0.024 0.000 1.048 23 K CA 1.179 57.500 56.287 0.056 0.000 0.940 23 K CB -0.011 32.533 32.500 0.074 0.000 0.729 23 K HN -0.007 nan 8.250 nan 0.000 0.451 24 E N 2.075 122.282 120.200 0.012 0.000 2.017 24 E HA -0.172 4.178 4.350 0.000 0.000 0.193 24 E C 1.730 178.331 176.600 0.002 0.000 0.997 24 E CA 1.481 57.882 56.400 0.003 0.000 0.804 24 E CB -0.323 29.377 29.700 0.001 0.000 0.757 24 E HN 0.284 nan 8.360 nan 0.000 0.448 25 I N 0.432 121.006 120.570 0.008 0.000 2.361 25 I HA -0.220 3.950 4.170 0.000 0.000 0.251 25 I C 2.409 178.534 176.117 0.014 0.000 1.133 25 I CA 0.860 62.167 61.300 0.012 0.000 1.413 25 I CB -0.346 37.662 38.000 0.014 0.000 1.073 25 I HN 0.177 nan 8.210 nan 0.000 0.424 26 I N 0.235 120.814 120.570 0.015 0.000 2.133 26 I HA -0.270 3.900 4.170 0.000 0.000 0.238 26 I C 2.763 178.853 176.117 -0.046 0.000 1.074 26 I CA 1.254 62.561 61.300 0.011 0.000 1.342 26 I CB -0.474 37.563 38.000 0.062 0.000 1.053 26 I HN 0.268 nan 8.210 nan 0.000 0.404 27 Q N 0.474 120.231 119.800 -0.071 0.000 2.045 27 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 27 Q C 2.277 178.246 176.000 -0.052 0.000 0.991 27 Q CA 1.711 57.451 55.803 -0.105 0.000 0.851 27 Q CB -0.587 28.105 28.738 -0.077 0.000 0.911 27 Q HN 0.450 nan 8.270 nan 0.000 0.418 28 R N 0.148 120.636 120.500 -0.020 0.000 2.097 28 R HA -0.186 4.154 4.340 0.000 0.000 0.236 28 R C 2.285 178.605 176.300 0.033 0.000 1.135 28 R CA 1.642 57.743 56.100 0.003 0.000 0.934 28 R CB -0.379 29.926 30.300 0.009 0.000 0.846 28 R HN 0.287 nan 8.270 nan 0.000 0.431 29 A N 1.103 123.954 122.820 0.051 0.000 1.892 29 A HA -0.205 4.115 4.320 0.000 0.000 0.218 29 A C 2.225 179.910 177.584 0.168 0.000 1.188 29 A CA 1.697 53.807 52.037 0.122 0.000 0.631 29 A CB -0.774 18.268 19.000 0.070 0.000 0.822 29 A HN 0.345 nan 8.150 nan 0.000 0.447 30 L N -0.824 120.433 121.223 0.056 0.000 1.971 30 L HA -0.291 4.049 4.340 0.000 0.000 0.215 30 L C 2.630 179.549 176.870 0.083 0.000 1.072 30 L CA 2.167 57.033 54.840 0.043 0.000 0.758 30 L CB -1.157 40.862 42.059 -0.065 0.000 0.889 30 L HN 0.500 nan 8.230 nan 0.000 0.433 31 E N 0.782 121.001 120.200 0.032 0.000 2.048 31 E HA -0.290 4.060 4.350 0.000 0.000 0.202 31 E C 1.776 178.391 176.600 0.025 0.000 1.021 31 E CA 2.073 58.484 56.400 0.017 0.000 0.825 31 E CB -0.557 29.141 29.700 -0.004 0.000 0.756 31 E HN 0.609 nan 8.360 nan 0.000 0.454 32 N N -0.592 118.124 118.700 0.028 0.000 2.405 32 N HA -0.202 4.538 4.740 0.000 0.000 0.189 32 N C 1.148 176.525 175.510 -0.221 0.000 1.021 32 N CA 0.958 53.965 53.050 -0.073 0.000 0.891 32 N CB -0.109 38.340 38.487 -0.063 0.000 0.955 32 N HN 0.230 nan 8.380 nan 0.000 0.443 33 Y N -1.099 119.195 120.300 -0.010 0.000 2.462 33 Y HA 0.290 4.840 4.550 0.000 0.000 0.253 33 Y C 1.487 177.388 175.900 0.003 0.000 1.095 33 Y CA 0.129 58.227 58.100 -0.003 0.000 1.283 33 Y CB 1.228 39.687 38.460 -0.002 0.000 1.138 33 Y HN 0.043 nan 8.280 nan 0.000 0.522 34 G N 0.225 109.089 108.800 0.107 0.000 2.245 34 G HA2 0.043 4.003 3.960 0.000 0.000 0.130 34 G HA3 0.043 4.003 3.960 0.000 0.000 0.130 34 G C 0.149 175.089 174.900 0.067 0.000 1.040 34 G CA -0.300 44.840 45.100 0.067 0.000 0.713 34 G HN 0.495 nan 8.290 nan 0.000 0.488 35 A N -0.225 122.631 122.820 0.059 0.000 2.251 35 A HA 0.934 5.254 4.320 0.000 0.000 0.278 35 A C 0.959 178.544 177.584 0.001 0.000 1.206 35 A CA 0.338 52.394 52.037 0.031 0.000 0.822 35 A CB 0.684 19.687 19.000 0.004 0.000 1.187 35 A HN 1.085 nan 8.150 nan 0.000 0.504 36 R N -0.498 119.990 120.500 -0.020 0.000 2.754 36 R HA 0.169 4.509 4.340 0.000 0.000 0.244 36 R C -1.847 174.429 176.300 -0.041 0.000 1.173 36 R CA -0.255 55.828 56.100 -0.028 0.000 0.840 36 R CB 0.376 30.664 30.300 -0.019 0.000 1.440 36 R HN 0.550 nan 8.270 nan 0.000 0.338 37 V N 3.966 123.845 119.914 -0.058 0.000 2.416 37 V HA -0.042 4.078 4.120 0.000 0.000 0.260 37 V C 1.414 177.493 176.094 -0.026 0.000 1.018 37 V CA 0.661 62.927 62.300 -0.058 0.000 1.120 37 V CB 0.552 32.326 31.823 -0.081 0.000 1.081 37 V HN 0.695 nan 8.190 nan 0.000 0.474 38 E N 3.773 123.956 120.200 -0.029 0.000 2.347 38 E HA -0.042 4.308 4.350 0.000 0.000 0.196 38 E C 0.578 177.192 176.600 0.023 0.000 1.008 38 E CA 0.692 57.087 56.400 -0.007 0.000 0.852 38 E CB 0.170 29.862 29.700 -0.015 0.000 0.783 38 E HN 0.918 nan 8.360 nan 0.000 0.505 39 K N -2.290 118.126 120.400 0.026 0.000 3.138 39 K HA 0.443 4.763 4.320 0.000 0.000 0.309 39 K C -1.536 175.144 176.600 0.133 0.000 1.090 39 K CA -0.768 55.575 56.287 0.094 0.000 0.816 39 K CB 1.265 33.853 32.500 0.148 0.000 1.476 39 K HN -0.083 nan 8.250 nan 0.000 0.380 40 V N -0.364 119.692 119.914 0.237 0.000 3.216 40 V HA 0.611 4.731 4.120 0.000 0.000 0.302 40 V C -1.942 174.366 176.094 0.357 0.000 1.286 40 V CA -0.286 62.215 62.300 0.334 0.000 1.048 40 V CB 2.390 34.437 31.823 0.374 0.000 1.081 40 V HN 0.878 nan 8.190 nan 0.000 0.442 41 E N 2.305 122.722 120.200 0.361 0.000 2.304 41 E HA 0.410 4.760 4.350 0.000 0.000 0.277 41 E C -1.583 175.094 176.600 0.128 0.000 0.898 41 E CA -0.418 56.116 56.400 0.224 0.000 0.764 41 E CB 2.393 32.201 29.700 0.181 0.000 1.216 41 E HN 0.716 nan 8.360 nan 0.000 0.419 42 E N 4.478 124.722 120.200 0.073 0.000 2.795 42 E HA 0.137 4.487 4.350 0.000 0.000 0.226 42 E C 0.256 176.815 176.600 -0.068 0.000 1.088 42 E CA -0.168 56.246 56.400 0.024 0.000 0.812 42 E CB 0.386 30.149 29.700 0.104 0.000 1.328 42 E HN 0.390 nan 8.360 nan 0.000 0.410 43 L N 2.407 123.565 121.223 -0.109 0.000 2.552 43 L HA 0.141 4.481 4.340 0.000 0.000 0.227 43 L C 1.504 178.228 176.870 -0.244 0.000 1.146 43 L CA 1.410 56.169 54.840 -0.134 0.000 0.858 43 L CB -1.851 40.131 42.059 -0.128 0.000 0.969 43 L HN 0.780 nan 8.230 nan 0.000 0.451 44 G N 1.068 109.525 108.800 -0.572 0.000 2.672 44 G HA2 -0.362 3.598 3.960 0.000 0.000 0.324 44 G HA3 -0.362 3.598 3.960 0.000 0.000 0.324 44 G C 0.397 174.931 174.900 -0.609 0.000 1.286 44 G CA 0.242 44.467 45.100 -1.458 0.000 1.004 44 G HN 0.271 nan 8.290 nan 0.000 0.548 45 L N 1.094 122.180 121.223 -0.229 0.000 2.514 45 L HA 0.465 4.805 4.340 0.000 0.000 0.280 45 L C 1.125 178.040 176.870 0.074 0.000 1.223 45 L CA 0.499 55.365 54.840 0.043 0.000 0.864 45 L CB 0.202 42.328 42.059 0.112 0.000 1.118 45 L HN 0.605 nan 8.230 nan 0.000 0.494 46 R N 1.986 122.573 120.500 0.146 0.000 2.644 46 R HA 0.213 4.553 4.340 0.000 0.000 0.257 46 R C -1.278 175.107 176.300 0.143 0.000 1.082 46 R CA -1.019 55.170 56.100 0.149 0.000 0.927 46 R CB 1.825 32.236 30.300 0.185 0.000 1.258 46 R HN 0.575 nan 8.270 nan 0.000 0.459 47 R N 4.380 124.921 120.500 0.070 0.000 2.248 47 R HA 0.209 4.549 4.340 0.000 0.000 0.337 47 R C -0.162 176.161 176.300 0.039 0.000 1.085 47 R CA -0.223 55.904 56.100 0.044 0.000 0.934 47 R CB -0.174 30.140 30.300 0.022 0.000 1.034 47 R HN 0.472 nan 8.270 nan 0.000 0.465 48 L N 2.335 123.573 121.223 0.025 0.000 2.489 48 L HA -0.070 4.270 4.340 0.000 0.000 0.285 48 L C 1.712 178.565 176.870 -0.029 0.000 1.259 48 L CA 0.462 55.280 54.840 -0.035 0.000 0.828 48 L CB 0.134 42.084 42.059 -0.182 0.000 1.094 48 L HN 0.764 nan 8.230 nan 0.000 0.524 49 A N 1.403 124.218 122.820 -0.007 0.000 2.072 49 A HA 0.056 4.376 4.320 0.000 0.000 0.216 49 A C 0.215 177.922 177.584 0.205 0.000 1.156 49 A CA 0.823 52.929 52.037 0.115 0.000 0.701 49 A CB -0.220 18.896 19.000 0.194 0.000 0.816 49 A HN 0.700 nan 8.150 nan 0.000 0.458 50 Y N -3.397 116.924 120.300 0.035 0.000 2.597 50 Y HA 0.671 5.221 4.550 0.000 0.000 0.340 50 Y C -3.300 172.618 175.900 0.031 0.000 1.097 50 Y CA -3.796 54.320 58.100 0.028 0.000 1.037 50 Y CB 0.563 39.037 38.460 0.024 0.000 1.305 50 Y HN -0.149 nan 8.280 nan 0.000 0.463 51 P HA 0.281 nan 4.420 nan 0.000 0.276 51 P C -0.656 176.625 177.300 -0.032 0.000 1.243 51 P CA 0.431 63.523 63.100 -0.013 0.000 0.768 51 P CB 1.248 32.974 31.700 0.043 0.000 0.856 52 I N 2.773 123.262 120.570 -0.135 0.000 2.328 52 I HA 0.357 4.527 4.170 0.000 0.000 0.287 52 I C 0.516 176.608 176.117 -0.041 0.000 1.012 52 I CA -0.568 60.677 61.300 -0.092 0.000 1.195 52 I CB 0.916 38.809 38.000 -0.179 0.000 1.350 52 I HN 0.521 nan 8.210 nan 0.000 0.464 53 A N 6.081 128.902 122.820 0.002 0.000 2.917 53 A HA -0.184 4.136 4.320 0.000 0.000 0.286 53 A C 1.211 178.793 177.584 -0.002 0.000 1.435 53 A CA 0.763 52.800 52.037 -0.001 0.000 0.737 53 A CB -1.425 17.565 19.000 -0.017 0.000 1.049 53 A HN 0.848 nan 8.150 nan 0.000 0.483 54 K N -1.637 118.769 120.400 0.011 0.000 3.553 54 K HA -0.243 4.077 4.320 0.000 0.000 0.280 54 K C 0.004 176.605 176.600 0.000 0.000 1.061 54 K CA 1.867 58.160 56.287 0.010 0.000 1.101 54 K CB -1.873 30.631 32.500 0.007 0.000 1.421 54 K HN 0.983 nan 8.250 nan 0.000 0.440 55 D N 1.828 122.220 120.400 -0.014 0.000 2.304 55 D HA 0.126 4.766 4.640 0.000 0.000 0.250 55 D C -1.604 174.676 176.300 -0.033 0.000 1.107 55 D CA -1.454 52.532 54.000 -0.023 0.000 0.885 55 D CB 1.325 42.105 40.800 -0.033 0.000 1.192 55 D HN -0.006 nan 8.370 nan 0.000 0.436 56 P HA 0.118 nan 4.420 nan 0.000 0.261 56 P C -0.357 176.930 177.300 -0.023 0.000 1.352 56 P CA 0.225 63.312 63.100 -0.022 0.000 0.891 56 P CB 0.928 32.627 31.700 -0.002 0.000 1.383 57 Q N -1.007 118.775 119.800 -0.029 0.000 2.511 57 Q HA 0.679 5.019 4.340 0.000 0.000 0.289 57 Q C -0.810 175.155 176.000 -0.058 0.000 1.021 57 Q CA -0.880 54.915 55.803 -0.013 0.000 0.785 57 Q CB 2.642 31.389 28.738 0.013 0.000 1.472 57 Q HN 0.022 nan 8.270 nan 0.000 0.411 58 G N 0.110 108.862 108.800 -0.081 0.000 2.718 58 G HA2 0.453 4.413 3.960 0.000 0.000 0.295 58 G HA3 0.453 4.413 3.960 0.000 0.000 0.295 58 G C -2.430 172.289 174.900 -0.300 0.000 1.421 58 G CA -0.382 44.555 45.100 -0.272 0.000 0.902 58 G HN 0.442 nan 8.290 nan 0.000 0.501 59 Y N 1.336 121.400 120.300 -0.394 0.000 2.385 59 Y HA 0.647 5.197 4.550 0.000 0.000 0.341 59 Y C -0.699 175.002 175.900 -0.332 0.000 0.965 59 Y CA -0.882 57.081 58.100 -0.228 0.000 1.180 59 Y CB 0.530 38.923 38.460 -0.112 0.000 1.139 59 Y HN 0.330 nan 8.280 nan 0.000 0.502 60 F N 5.964 125.763 119.950 -0.251 0.000 2.385 60 F HA 0.576 5.103 4.527 0.000 0.000 0.336 60 F C -0.487 175.220 175.800 -0.156 0.000 1.100 60 F CA -0.527 57.383 58.000 -0.150 0.000 1.116 60 F CB 0.907 39.822 39.000 -0.142 0.000 1.166 60 F HN 0.217 nan 8.300 nan 0.000 0.511 61 L N 1.422 122.706 121.223 0.102 0.000 2.371 61 L HA 0.513 4.853 4.340 0.000 0.000 0.262 61 L C -1.705 175.076 176.870 -0.148 0.000 1.006 61 L CA -0.860 53.936 54.840 -0.073 0.000 0.818 61 L CB 2.721 44.709 42.059 -0.117 0.000 1.354 61 L HN 0.744 nan 8.230 nan 0.000 0.415 62 W N 2.526 123.474 121.300 -0.587 0.000 3.216 62 W HA 0.525 5.185 4.660 0.000 0.000 0.335 62 W C -2.062 174.191 176.519 -0.443 0.000 1.077 62 W CA -0.476 56.598 57.345 -0.453 0.000 1.252 62 W CB 1.130 30.481 29.460 -0.181 0.000 1.312 62 W HN 0.205 nan 8.180 nan 0.000 0.446 63 Y N 4.342 124.300 120.300 -0.570 0.000 2.338 63 Y HA 0.276 4.826 4.550 0.000 0.000 0.328 63 Y C 0.249 175.614 175.900 -0.892 0.000 0.965 63 Y CA -1.298 56.455 58.100 -0.577 0.000 1.208 63 Y CB 1.567 39.880 38.460 -0.245 0.000 1.132 63 Y HN 0.428 nan 8.280 nan 0.000 0.469 64 Q N 4.541 123.791 119.800 -0.917 0.000 2.369 64 Q HA 0.469 4.809 4.340 0.000 0.000 0.247 64 Q C -0.634 175.227 176.000 -0.232 0.000 1.083 64 Q CA -0.332 55.101 55.803 -0.617 0.000 0.905 64 Q CB 0.382 28.887 28.738 -0.389 0.000 1.305 64 Q HN 0.737 nan 8.270 nan 0.000 0.465 65 V N 0.643 120.467 119.914 -0.149 0.000 3.229 65 V HA 0.705 4.825 4.120 0.000 0.000 0.310 65 V C -0.976 175.077 176.094 -0.070 0.000 1.206 65 V CA -0.904 61.353 62.300 -0.072 0.000 1.051 65 V CB 1.983 33.787 31.823 -0.032 0.000 1.183 65 V HN 0.783 nan 8.190 nan 0.000 0.466 66 E N 0.884 121.053 120.200 -0.052 0.000 2.292 66 E HA 0.759 5.109 4.350 0.000 0.000 0.272 66 E C -1.040 175.549 176.600 -0.018 0.000 0.881 66 E CA -0.835 55.516 56.400 -0.082 0.000 0.754 66 E CB 2.059 31.715 29.700 -0.073 0.000 1.201 66 E HN 1.010 nan 8.360 nan 0.000 0.425 67 M N 0.911 120.508 119.600 -0.004 0.000 2.895 67 M HA 0.505 4.985 4.480 0.000 0.000 0.271 67 M C -2.935 173.438 176.300 0.122 0.000 1.174 67 M CA -2.027 53.324 55.300 0.086 0.000 0.816 67 M CB 1.922 34.618 32.600 0.160 0.000 1.647 67 M HN 0.060 nan 8.290 nan 0.000 0.506 68 P HA 0.172 nan 4.420 nan 0.000 0.266 68 P C -0.601 176.808 177.300 0.181 0.000 1.215 68 P CA 0.278 63.448 63.100 0.118 0.000 0.763 68 P CB 0.623 32.377 31.700 0.090 0.000 0.806 69 E N 2.483 122.796 120.200 0.188 0.000 2.070 69 E HA -0.243 4.107 4.350 0.000 0.000 0.197 69 E C 1.218 177.888 176.600 0.117 0.000 1.004 69 E CA 1.696 58.235 56.400 0.231 0.000 0.805 69 E CB -0.579 29.232 29.700 0.183 0.000 0.744 69 E HN 0.601 nan 8.360 nan 0.000 0.451 70 D N 0.064 120.516 120.400 0.087 0.000 2.368 70 D HA -0.126 4.514 4.640 0.000 0.000 0.250 70 D C 0.920 177.260 176.300 0.067 0.000 1.142 70 D CA 0.356 54.392 54.000 0.060 0.000 0.925 70 D CB 0.145 40.975 40.800 0.051 0.000 0.896 70 D HN 0.097 nan 8.370 nan 0.000 0.525 71 R N -0.194 120.355 120.500 0.082 0.000 2.435 71 R HA 0.140 4.480 4.340 0.000 0.000 0.221 71 R C 2.169 178.484 176.300 0.025 0.000 0.885 71 R CA -0.017 56.153 56.100 0.116 0.000 1.018 71 R CB -0.093 30.320 30.300 0.188 0.000 1.259 71 R HN 0.068 nan 8.270 nan 0.000 0.597 72 V N 2.884 122.769 119.914 -0.049 0.000 2.223 72 V HA -0.350 3.770 4.120 0.000 0.000 0.246 72 V C 1.956 177.947 176.094 -0.172 0.000 1.045 72 V CA 2.201 64.387 62.300 -0.189 0.000 1.004 72 V CB -0.652 30.932 31.823 -0.397 0.000 0.641 72 V HN 0.305 nan 8.190 nan 0.000 0.457 73 N N -0.066 118.553 118.700 -0.135 0.000 2.242 73 N HA -0.237 4.503 4.740 0.000 0.000 0.191 73 N C 1.649 177.101 175.510 -0.097 0.000 1.005 73 N CA 1.843 54.831 53.050 -0.103 0.000 0.877 73 N CB -0.461 37.987 38.487 -0.064 0.000 0.983 73 N HN 0.614 nan 8.380 nan 0.000 0.439 74 D N 0.570 120.921 120.400 -0.081 0.000 2.162 74 D HA -0.063 4.577 4.640 0.000 0.000 0.205 74 D C 1.983 178.090 176.300 -0.321 0.000 0.964 74 D CA 0.060 54.021 54.000 -0.065 0.000 0.847 74 D CB 0.157 41.023 40.800 0.110 0.000 0.988 74 D HN 0.088 nan 8.370 nan 0.000 0.480 75 L N 1.046 121.956 121.223 -0.521 0.000 2.056 75 L HA -0.060 4.280 4.340 0.000 0.000 0.207 75 L C 2.199 178.786 176.870 -0.470 0.000 1.078 75 L CA 1.704 55.995 54.840 -0.915 0.000 0.749 75 L CB -1.082 40.635 42.059 -0.569 0.000 0.901 75 L HN -0.070 nan 8.230 nan 0.000 0.433 76 A N 0.164 122.819 122.820 -0.275 0.000 1.972 76 A HA -0.240 4.080 4.320 0.000 0.000 0.219 76 A C 2.435 179.937 177.584 -0.136 0.000 1.169 76 A CA 1.500 53.436 52.037 -0.167 0.000 0.635 76 A CB -0.597 18.325 19.000 -0.130 0.000 0.810 76 A HN 0.518 nan 8.150 nan 0.000 0.446 77 R N -0.256 120.157 120.500 -0.145 0.000 2.070 77 R HA -0.212 4.128 4.340 0.000 0.000 0.233 77 R C 2.162 178.413 176.300 -0.082 0.000 1.137 77 R CA 1.962 58.008 56.100 -0.089 0.000 0.945 77 R CB -0.281 29.980 30.300 -0.064 0.000 0.845 77 R HN 0.538 nan 8.270 nan 0.000 0.430 78 E N 0.741 120.861 120.200 -0.133 0.000 2.013 78 E HA -0.215 4.135 4.350 0.000 0.000 0.202 78 E C 2.010 178.577 176.600 -0.055 0.000 1.018 78 E CA 1.995 58.348 56.400 -0.079 0.000 0.834 78 E CB -0.521 29.103 29.700 -0.127 0.000 0.770 78 E HN 0.385 nan 8.360 nan 0.000 0.459 79 L N 0.098 121.271 121.223 -0.084 0.000 2.064 79 L HA -0.279 4.061 4.340 0.000 0.000 0.216 79 L C 2.650 179.508 176.870 -0.020 0.000 1.077 79 L CA 1.860 56.677 54.840 -0.038 0.000 0.766 79 L CB -0.510 41.527 42.059 -0.037 0.000 0.890 79 L HN 0.170 nan 8.230 nan 0.000 0.435 80 R N -0.228 120.256 120.500 -0.028 0.000 2.357 80 R HA -0.042 4.298 4.340 0.000 0.000 0.202 80 R C 2.062 178.356 176.300 -0.009 0.000 1.047 80 R CA 0.619 56.709 56.100 -0.016 0.000 1.034 80 R CB -0.228 30.060 30.300 -0.019 0.000 0.875 80 R HN 0.475 nan 8.270 nan 0.000 0.473 81 I N 0.703 121.268 120.570 -0.008 0.000 2.202 81 I HA -0.197 3.973 4.170 0.000 0.000 0.242 81 I C 0.795 176.911 176.117 -0.001 0.000 1.091 81 I CA 0.755 62.054 61.300 -0.001 0.000 1.368 81 I CB -0.206 37.797 38.000 0.005 0.000 1.058 81 I HN -0.009 nan 8.210 nan 0.000 0.410 82 R N 2.614 123.113 120.500 -0.000 0.000 2.501 82 R HA -0.110 4.230 4.340 0.000 0.000 0.319 82 R C 0.524 176.820 176.300 -0.006 0.000 0.913 82 R CA 0.296 56.395 56.100 -0.002 0.000 1.104 82 R CB -0.087 30.213 30.300 0.001 0.000 0.901 82 R HN 0.299 nan 8.270 nan 0.000 0.407 83 D N 2.088 122.484 120.400 -0.007 0.000 2.123 83 D HA -0.162 4.479 4.640 0.000 0.000 0.196 83 D C 1.203 177.493 176.300 -0.015 0.000 0.992 83 D CA 1.283 55.277 54.000 -0.010 0.000 0.833 83 D CB 0.077 40.871 40.800 -0.010 0.000 0.954 83 D HN 0.477 nan 8.370 nan 0.000 0.455 84 N N 0.200 118.889 118.700 -0.018 0.000 2.381 84 N HA -0.068 4.672 4.740 0.000 0.000 0.182 84 N C 0.114 175.608 175.510 -0.027 0.000 1.025 84 N CA 0.239 53.273 53.050 -0.027 0.000 0.888 84 N CB 0.417 38.885 38.487 -0.032 0.000 0.965 84 N HN 0.080 nan 8.380 nan 0.000 0.438 85 V N 3.365 123.269 119.914 -0.017 0.000 2.389 85 V HA 0.134 4.254 4.120 0.000 0.000 0.264 85 V C 1.310 177.393 176.094 -0.019 0.000 1.049 85 V CA -0.221 62.071 62.300 -0.014 0.000 0.932 85 V CB 0.937 32.760 31.823 0.001 0.000 1.011 85 V HN 0.285 nan 8.190 nan 0.000 0.475 86 R N 3.460 123.940 120.500 -0.033 0.000 2.397 86 R HA 0.430 4.770 4.340 0.000 0.000 0.241 86 R C 0.158 176.447 176.300 -0.017 0.000 0.914 86 R CA -0.459 55.624 56.100 -0.027 0.000 1.071 86 R CB 0.692 30.967 30.300 -0.041 0.000 1.116 86 R HN 0.391 nan 8.270 nan 0.000 0.524 87 R N 0.760 121.250 120.500 -0.015 0.000 2.561 87 R HA 0.369 4.709 4.340 0.000 0.000 0.266 87 R C -1.825 174.486 176.300 0.020 0.000 1.091 87 R CA -0.698 55.408 56.100 0.009 0.000 0.927 87 R CB 2.702 33.012 30.300 0.015 0.000 1.240 87 R HN -0.054 nan 8.270 nan 0.000 0.449 88 V N 3.669 123.598 119.914 0.026 0.000 2.532 88 V HA 0.469 4.589 4.120 0.000 0.000 0.294 88 V C -0.484 175.625 176.094 0.025 0.000 1.036 88 V CA -0.555 61.759 62.300 0.023 0.000 0.876 88 V CB 1.950 33.774 31.823 0.001 0.000 1.012 88 V HN 0.721 nan 8.190 nan 0.000 0.432 89 M N 6.178 125.803 119.600 0.042 0.000 2.053 89 M HA 0.661 5.141 4.480 0.000 0.000 0.297 89 M C -1.829 174.492 176.300 0.035 0.000 0.921 89 M CA -0.402 54.922 55.300 0.041 0.000 0.918 89 M CB 1.557 34.199 32.600 0.070 0.000 1.499 89 M HN 0.415 nan 8.290 nan 0.000 0.422 90 V N 5.543 125.453 119.914 -0.006 0.000 2.394 90 V HA 0.616 4.736 4.120 0.000 0.000 0.282 90 V C -0.370 175.718 176.094 -0.011 0.000 1.031 90 V CA -0.633 61.652 62.300 -0.024 0.000 0.881 90 V CB 1.552 33.307 31.823 -0.113 0.000 0.982 90 V HN 0.664 nan 8.190 nan 0.000 0.451 91 V N 4.200 124.152 119.914 0.064 0.000 2.769 91 V HA 0.426 4.546 4.120 0.000 0.000 0.312 91 V C 0.051 176.280 176.094 0.225 0.000 1.061 91 V CA -1.268 61.096 62.300 0.107 0.000 0.931 91 V CB 2.251 34.146 31.823 0.120 0.000 1.010 91 V HN 0.792 nan 8.190 nan 0.000 0.433 92 K N 1.875 122.428 120.400 0.254 0.000 2.412 92 K HA 0.285 4.605 4.320 0.000 0.000 0.281 92 K C 0.252 176.956 176.600 0.174 0.000 1.027 92 K CA -0.062 56.427 56.287 0.337 0.000 0.989 92 K CB 0.584 33.226 32.500 0.236 0.000 0.935 92 K HN 0.730 nan 8.250 nan 0.000 0.475 93 S N 2.537 118.305 115.700 0.112 0.000 2.573 93 S HA 0.029 4.499 4.470 0.000 0.000 0.277 93 S C -0.052 174.593 174.600 0.075 0.000 1.346 93 S CA -0.276 57.980 58.200 0.092 0.000 1.034 93 S CB 0.630 63.857 63.200 0.044 0.000 0.879 93 S HN 0.451 nan 8.310 nan 0.000 0.528 94 Q N 0.539 120.392 119.800 0.089 0.000 2.379 94 Q HA 0.283 4.623 4.340 0.000 0.000 0.278 94 Q C -1.454 174.592 176.000 0.078 0.000 1.068 94 Q CA -0.942 54.904 55.803 0.071 0.000 0.816 94 Q CB 1.781 30.560 28.738 0.069 0.000 1.387 94 Q HN 0.618 nan 8.270 nan 0.000 0.413 95 E N 2.369 122.610 120.200 0.068 0.000 2.413 95 E HA 0.150 4.500 4.350 0.000 0.000 0.263 95 E C -2.193 174.466 176.600 0.098 0.000 1.015 95 E CA -1.196 55.249 56.400 0.074 0.000 0.916 95 E CB -0.426 29.315 29.700 0.068 0.000 0.947 95 E HN 0.216 nan 8.360 nan 0.000 0.440 96 P HA 0.041 nan 4.420 nan 0.000 0.272 96 P C -1.002 176.401 177.300 0.171 0.000 1.230 96 P CA -0.262 62.900 63.100 0.104 0.000 0.788 96 P CB 0.397 32.128 31.700 0.052 0.000 0.949 97 F N 3.014 122.967 119.950 0.004 0.000 2.453 97 F HA 0.304 4.831 4.527 0.000 0.000 0.358 97 F C 0.113 175.912 175.800 -0.002 0.000 1.129 97 F CA -1.157 56.845 58.000 0.003 0.000 1.200 97 F CB -0.251 38.752 39.000 0.005 0.000 1.431 97 F HN 0.096 nan 8.300 nan 0.000 0.503 98 L N 3.724 124.778 121.223 -0.281 0.000 2.453 98 L HA 0.456 4.796 4.340 0.000 0.000 0.274 98 L C 0.386 176.942 176.870 -0.523 0.000 1.270 98 L CA -0.001 54.661 54.840 -0.297 0.000 0.822 98 L CB -0.130 41.813 42.059 -0.192 0.000 1.091 98 L HN 0.631 nan 8.230 nan 0.000 0.546 99 A N 0.374 123.003 122.820 -0.319 0.000 2.583 99 A HA 0.346 4.666 4.320 0.000 0.000 0.298 99 A C 0.122 177.613 177.584 -0.155 0.000 1.055 99 A CA 0.072 51.936 52.037 -0.287 0.000 0.714 99 A CB 1.033 19.878 19.000 -0.258 0.000 1.277 99 A HN 0.908 nan 8.150 nan 0.000 0.406 100 N N -1.317 117.312 118.700 -0.119 0.000 2.878 100 N HA -0.191 4.549 4.740 0.000 0.000 0.247 100 N C 0.429 175.894 175.510 -0.074 0.000 1.021 100 N CA 0.725 53.728 53.050 -0.077 0.000 0.873 100 N CB -0.767 37.682 38.487 -0.063 0.000 1.128 100 N HN 1.775 nan 8.380 nan 0.000 0.571 101 A N 0.000 122.764 122.820 -0.093 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 101 A CB 0.000 18.944 19.000 -0.093 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486