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 1wba_1_A DATA FIRST_RESID 2 DATA SEQUENCE DDPVYDAEGN KLVNRGKYTI VSFSDGAGID VVATGNENPE DPLSIVKSTR DATA SEQUENCE NIMYATSISS EDKTPPQPRN ILENMRLKIN FATDPHKGDV WSVVDFQPDG DATA SEQUENCE QQLKLAGRYP NQVKGAFTIQ KGSNTPRTYK LLFcPVGSPc KNIGISTDPE DATA SEQUENCE GKKRLVVSYQ SDPLVVKFHR H 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.298 176.300 -0.003 0.000 2.045 2 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 2 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 3 D N 1.615 122.026 120.400 0.018 0.000 2.382 3 D HA 0.252 4.892 4.640 -0.000 0.000 0.245 3 D C -1.884 174.403 176.300 -0.021 0.000 1.120 3 D CA -0.641 53.380 54.000 0.035 0.000 0.890 3 D CB 0.709 41.567 40.800 0.097 0.000 1.201 3 D HN 0.077 nan 8.370 nan 0.000 0.433 4 P HA 0.075 nan 4.420 nan 0.000 0.277 4 P C -0.334 176.770 177.300 -0.328 0.000 1.240 4 P CA -0.458 62.490 63.100 -0.254 0.000 0.798 4 P CB 0.915 32.399 31.700 -0.359 0.000 0.979 5 V N 3.388 123.042 119.914 -0.434 0.000 2.583 5 V HA 0.134 4.254 4.120 -0.000 0.000 0.287 5 V C 0.029 175.765 176.094 -0.597 0.000 1.051 5 V CA 0.080 62.046 62.300 -0.556 0.000 1.010 5 V CB -0.406 30.927 31.823 -0.816 0.000 0.988 5 V HN 0.413 nan 8.190 nan 0.000 0.478 6 Y N 2.270 122.469 120.300 -0.167 0.000 2.420 6 Y HA 0.442 4.992 4.550 -0.000 0.000 0.334 6 Y C 0.476 176.369 175.900 -0.012 0.000 1.094 6 Y CA -1.138 56.939 58.100 -0.038 0.000 1.126 6 Y CB 1.268 39.784 38.460 0.093 0.000 1.217 6 Y HN 0.835 nan 8.280 nan 0.000 0.462 7 D N 0.487 120.957 120.400 0.118 0.000 2.411 7 D HA 0.257 4.897 4.640 -0.000 0.000 0.251 7 D C 0.957 177.339 176.300 0.136 0.000 1.201 7 D CA -0.217 53.854 54.000 0.119 0.000 0.996 7 D CB 0.658 41.552 40.800 0.158 0.000 1.101 7 D HN 0.556 nan 8.370 nan 0.000 0.504 8 A N -0.379 122.447 122.820 0.010 0.000 2.125 8 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 8 A C 1.644 179.245 177.584 0.027 0.000 1.156 8 A CA 1.212 53.208 52.037 -0.069 0.000 0.671 8 A CB -0.743 18.010 19.000 -0.411 0.000 0.794 8 A HN 0.672 nan 8.150 nan 0.000 0.459 9 E N -1.733 118.512 120.200 0.075 0.000 2.479 9 E HA 0.291 4.641 4.350 -0.000 0.000 0.193 9 E C 1.021 177.673 176.600 0.087 0.000 1.049 9 E CA 0.236 56.687 56.400 0.085 0.000 0.870 9 E CB 0.052 29.812 29.700 0.100 0.000 0.944 9 E HN 0.697 nan 8.360 nan 0.000 0.492 10 G N 1.738 110.608 108.800 0.117 0.000 2.132 10 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.234 10 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.234 10 G C -0.285 174.777 174.900 0.270 0.000 0.989 10 G CA -0.023 45.142 45.100 0.108 0.000 0.676 10 G HN 0.276 nan 8.290 nan 0.000 0.522 11 N N 0.021 118.893 118.700 0.287 0.000 2.466 11 N HA 0.530 5.270 4.740 -0.000 0.000 0.294 11 N C 0.089 175.694 175.510 0.158 0.000 1.129 11 N CA -0.850 52.349 53.050 0.249 0.000 0.931 11 N CB 0.976 39.548 38.487 0.142 0.000 1.193 11 N HN 0.186 nan 8.380 nan 0.000 0.500 12 K N 1.102 121.467 120.400 -0.059 0.000 2.382 12 K HA 0.105 4.425 4.320 -0.000 0.000 0.275 12 K C -0.466 175.992 176.600 -0.236 0.000 1.009 12 K CA -0.423 55.632 56.287 -0.387 0.000 0.970 12 K CB 0.480 32.766 32.500 -0.357 0.000 0.934 12 K HN 0.227 nan 8.250 nan 0.000 0.479 13 L N 2.612 123.607 121.223 -0.380 0.000 2.456 13 L HA 0.023 4.363 4.340 -0.000 0.000 0.272 13 L C -0.407 176.354 176.870 -0.181 0.000 1.189 13 L CA 0.350 54.950 54.840 -0.400 0.000 0.846 13 L CB 1.019 42.627 42.059 -0.752 0.000 1.111 13 L HN 0.303 nan 8.230 nan 0.000 0.475 14 V N 3.878 123.820 119.914 0.047 0.000 2.427 14 V HA 0.256 4.376 4.120 -0.000 0.000 0.286 14 V C 0.257 176.364 176.094 0.023 0.000 1.034 14 V CA -1.004 61.317 62.300 0.035 0.000 0.893 14 V CB 1.485 33.353 31.823 0.075 0.000 0.982 14 V HN 0.773 nan 8.190 nan 0.000 0.452 15 N N 4.207 122.883 118.700 -0.041 0.000 2.411 15 N HA 0.059 4.799 4.740 -0.000 0.000 0.261 15 N C 0.880 176.378 175.510 -0.020 0.000 1.248 15 N CA 0.661 53.680 53.050 -0.051 0.000 0.885 15 N CB -0.281 38.169 38.487 -0.061 0.000 1.062 15 N HN 0.675 nan 8.380 nan 0.000 0.471 16 R N -0.203 120.285 120.500 -0.020 0.000 3.892 16 R HA -0.124 4.216 4.340 -0.000 0.000 0.441 16 R C 0.583 176.883 176.300 0.001 0.000 1.052 16 R CA 0.963 57.053 56.100 -0.015 0.000 1.190 16 R CB -2.020 28.268 30.300 -0.020 0.000 1.808 16 R HN 0.639 nan 8.270 nan 0.000 0.538 17 G N 0.667 109.497 108.800 0.049 0.000 2.537 17 G HA2 0.364 4.324 3.960 -0.000 0.000 0.273 17 G HA3 0.364 4.324 3.960 -0.000 0.000 0.273 17 G C -0.667 174.182 174.900 -0.084 0.000 1.189 17 G CA -0.483 44.606 45.100 -0.017 0.000 0.881 17 G HN -0.064 nan 8.290 nan 0.000 0.535 18 K N 0.009 120.240 120.400 -0.281 0.000 2.213 18 K HA 0.518 4.837 4.320 -0.000 0.000 0.270 18 K C -1.451 174.882 176.600 -0.445 0.000 1.002 18 K CA -0.433 55.752 56.287 -0.171 0.000 0.868 18 K CB 0.983 33.535 32.500 0.086 0.000 1.093 18 K HN 0.503 nan 8.250 nan 0.000 0.454 19 Y N -0.684 119.667 120.300 0.084 0.000 2.553 19 Y HA 0.389 4.939 4.550 -0.000 0.000 0.347 19 Y C 0.491 176.476 175.900 0.141 0.000 1.019 19 Y CA -0.986 57.205 58.100 0.152 0.000 1.032 19 Y CB 2.571 41.127 38.460 0.160 0.000 1.284 19 Y HN 0.493 nan 8.280 nan 0.000 0.466 20 T N 4.074 118.842 114.554 0.357 0.000 2.753 20 T HA 0.472 4.822 4.350 -0.000 0.000 0.297 20 T C -0.063 174.821 174.700 0.305 0.000 0.981 20 T CA -0.446 61.811 62.100 0.261 0.000 0.956 20 T CB -0.254 68.737 68.868 0.206 0.000 0.936 20 T HN 0.326 nan 8.240 nan 0.000 0.463 21 I N 3.720 124.428 120.570 0.231 0.000 2.471 21 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 21 I C -0.108 176.072 176.117 0.105 0.000 1.079 21 I CA -0.231 61.125 61.300 0.093 0.000 1.398 21 I CB 0.629 38.689 38.000 0.100 0.000 1.403 21 I HN 0.214 nan 8.210 nan 0.000 0.530 22 V N 5.370 125.336 119.914 0.086 0.000 2.709 22 V HA 0.194 4.314 4.120 -0.000 0.000 0.308 22 V C 0.086 176.233 176.094 0.089 0.000 1.062 22 V CA -0.697 61.665 62.300 0.103 0.000 0.901 22 V CB 2.136 34.042 31.823 0.138 0.000 1.003 22 V HN 0.799 nan 8.190 nan 0.000 0.425 23 S N 3.587 119.330 115.700 0.072 0.000 2.525 23 S HA 0.087 4.557 4.470 -0.000 0.000 0.285 23 S C 0.864 175.546 174.600 0.136 0.000 1.283 23 S CA -0.134 58.116 58.200 0.083 0.000 1.072 23 S CB 0.027 63.252 63.200 0.043 0.000 0.867 23 S HN 0.647 nan 8.310 nan 0.000 0.492 24 F N 5.338 125.292 119.950 0.007 0.000 2.069 24 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 24 F C 2.567 178.375 175.800 0.013 0.000 1.113 24 F CA 2.417 60.426 58.000 0.014 0.000 1.214 24 F CB -1.247 37.751 39.000 -0.002 0.000 0.978 24 F HN 0.757 nan 8.300 nan 0.000 0.474 25 S N -0.244 115.282 115.700 -0.290 0.000 2.399 25 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 25 S C 1.253 175.710 174.600 -0.238 0.000 1.022 25 S CA 1.316 59.277 58.200 -0.397 0.000 0.983 25 S CB -0.655 62.426 63.200 -0.198 0.000 0.803 25 S HN 0.683 nan 8.310 nan 0.000 0.480 26 D N -1.511 118.814 120.400 -0.124 0.000 2.520 26 D HA 0.301 4.941 4.640 -0.000 0.000 0.223 26 D C 1.257 177.525 176.300 -0.053 0.000 1.186 26 D CA 0.389 54.338 54.000 -0.085 0.000 0.821 26 D CB -0.358 40.406 40.800 -0.060 0.000 1.072 26 D HN 0.541 nan 8.370 nan 0.000 0.518 27 G N 0.112 108.895 108.800 -0.029 0.000 2.162 27 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.260 27 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.260 27 G C 0.544 175.435 174.900 -0.016 0.000 0.976 27 G CA 0.176 45.269 45.100 -0.012 0.000 0.655 27 G HN 0.877 nan 8.290 nan 0.000 0.533 28 A N -0.004 122.809 122.820 -0.013 0.000 2.371 28 A HA 0.789 5.109 4.320 -0.000 0.000 0.257 28 A C 1.077 178.660 177.584 -0.001 0.000 1.089 28 A CA 0.966 52.992 52.037 -0.018 0.000 0.794 28 A CB 0.733 19.719 19.000 -0.023 0.000 1.029 28 A HN 1.655 nan 8.150 nan 0.000 0.488 29 G N 0.084 108.877 108.800 -0.012 0.000 2.642 29 G HA2 0.533 4.493 3.960 -0.000 0.000 0.291 29 G HA3 0.533 4.493 3.960 -0.000 0.000 0.291 29 G C -0.234 174.680 174.900 0.024 0.000 1.345 29 G CA -0.741 44.370 45.100 0.018 0.000 1.043 29 G HN 0.547 nan 8.290 nan 0.000 0.528 30 I N 0.869 121.496 120.570 0.095 0.000 2.428 30 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 30 I C -0.459 175.700 176.117 0.070 0.000 1.019 30 I CA -0.370 61.021 61.300 0.153 0.000 1.351 30 I CB 1.195 39.429 38.000 0.390 0.000 1.412 30 I HN 0.341 nan 8.210 nan 0.000 0.513 31 D N 4.282 124.689 120.400 0.011 0.000 2.559 31 D HA 0.610 5.250 4.640 -0.000 0.000 0.250 31 D C -1.464 174.835 176.300 -0.003 0.000 1.135 31 D CA -0.319 53.610 54.000 -0.119 0.000 0.955 31 D CB 2.705 43.401 40.800 -0.174 0.000 1.442 31 D HN 0.110 nan 8.370 nan 0.000 0.471 32 V N 1.740 121.675 119.914 0.034 0.000 2.482 32 V HA 0.596 4.716 4.120 -0.000 0.000 0.295 32 V C -0.011 176.064 176.094 -0.033 0.000 1.026 32 V CA -0.671 61.566 62.300 -0.106 0.000 0.856 32 V CB 1.278 32.806 31.823 -0.492 0.000 1.001 32 V HN 0.510 nan 8.190 nan 0.000 0.424 33 V N 1.794 121.671 119.914 -0.061 0.000 3.167 33 V HA 1.040 5.160 4.120 -0.000 0.000 0.310 33 V C -0.034 176.035 176.094 -0.041 0.000 1.207 33 V CA -1.018 61.262 62.300 -0.032 0.000 1.059 33 V CB 2.009 33.810 31.823 -0.037 0.000 1.079 33 V HN 1.059 nan 8.190 nan 0.000 0.446 34 A N 1.436 124.243 122.820 -0.022 0.000 2.331 34 A HA 0.841 5.161 4.320 -0.000 0.000 0.283 34 A C 0.362 177.929 177.584 -0.029 0.000 1.142 34 A CA 0.278 52.305 52.037 -0.016 0.000 0.812 34 A CB 0.260 19.261 19.000 0.002 0.000 1.074 34 A HN 1.763 nan 8.150 nan 0.000 0.497 35 T N -0.458 114.071 114.554 -0.043 0.000 2.930 35 T HA 0.757 5.107 4.350 -0.000 0.000 0.290 35 T C 0.881 175.565 174.700 -0.028 0.000 1.052 35 T CA 0.238 62.304 62.100 -0.057 0.000 1.017 35 T CB 1.201 69.999 68.868 -0.116 0.000 1.137 35 T HN 2.457 nan 8.240 nan 0.000 0.511 36 G N 2.305 111.097 108.800 -0.013 0.000 2.629 36 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.313 36 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.313 36 G C 0.617 175.549 174.900 0.053 0.000 1.217 36 G CA 0.458 45.578 45.100 0.033 0.000 0.994 36 G HN 0.879 nan 8.290 nan 0.000 0.549 37 N N 2.420 121.177 118.700 0.095 0.000 2.270 37 N HA 0.122 4.861 4.740 -0.000 0.000 0.198 37 N C 0.560 176.122 175.510 0.087 0.000 1.117 37 N CA 0.499 53.601 53.050 0.088 0.000 0.845 37 N CB 0.446 38.995 38.487 0.103 0.000 0.980 37 N HN 0.708 nan 8.380 nan 0.000 0.486 38 E N 1.172 121.425 120.200 0.088 0.000 2.408 38 E HA 0.027 4.377 4.350 -0.000 0.000 0.259 38 E C 0.090 176.714 176.600 0.040 0.000 1.110 38 E CA -0.231 56.214 56.400 0.074 0.000 0.929 38 E CB 0.560 30.301 29.700 0.069 0.000 0.971 38 E HN 0.024 nan 8.360 nan 0.000 0.438 39 N N 2.654 121.371 118.700 0.029 0.000 2.458 39 N HA 0.064 4.804 4.740 -0.000 0.000 0.270 39 N C -1.881 173.638 175.510 0.015 0.000 1.102 39 N CA -2.089 50.972 53.050 0.018 0.000 0.967 39 N CB 0.962 39.456 38.487 0.012 0.000 1.078 39 N HN 0.157 nan 8.380 nan 0.000 0.471 40 P HA -0.107 nan 4.420 nan 0.000 0.222 40 P C 0.137 177.447 177.300 0.016 0.000 1.147 40 P CA 1.247 64.355 63.100 0.012 0.000 0.790 40 P CB 0.435 32.140 31.700 0.008 0.000 0.780 41 E N -0.594 119.613 120.200 0.013 0.000 2.435 41 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 41 E C 0.304 176.915 176.600 0.018 0.000 1.029 41 E CA 0.381 56.789 56.400 0.012 0.000 0.865 41 E CB -0.041 29.662 29.700 0.006 0.000 0.833 41 E HN 0.140 nan 8.360 nan 0.000 0.510 42 D N 0.825 121.237 120.400 0.019 0.000 2.613 42 D HA 0.105 4.745 4.640 -0.000 0.000 0.312 42 D C -2.617 173.695 176.300 0.019 0.000 1.202 42 D CA -2.331 51.682 54.000 0.021 0.000 0.825 42 D CB 0.619 41.421 40.800 0.004 0.000 1.113 42 D HN -0.123 nan 8.370 nan 0.000 0.502 43 P HA 0.077 nan 4.420 nan 0.000 0.268 43 P C 0.321 177.597 177.300 -0.040 0.000 1.204 43 P CA -0.135 62.965 63.100 0.001 0.000 0.768 43 P CB 1.531 33.238 31.700 0.012 0.000 0.842 44 L N 0.860 122.064 121.223 -0.033 0.000 3.086 44 L HA 0.163 4.503 4.340 -0.000 0.000 0.274 44 L C 0.617 177.466 176.870 -0.035 0.000 1.184 44 L CA 0.125 54.955 54.840 -0.016 0.000 1.002 44 L CB 0.325 42.429 42.059 0.075 0.000 1.383 44 L HN 0.211 nan 8.230 nan 0.000 0.582 45 S N 1.341 116.990 115.700 -0.085 0.000 2.457 45 S HA 0.518 4.988 4.470 -0.000 0.000 0.289 45 S C 0.015 174.521 174.600 -0.158 0.000 1.163 45 S CA -0.338 57.781 58.200 -0.136 0.000 1.078 45 S CB 1.455 64.564 63.200 -0.153 0.000 0.987 45 S HN 0.058 nan 8.310 nan 0.000 0.482 46 I N 4.237 124.688 120.570 -0.198 0.000 2.352 46 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 46 I C 0.150 176.139 176.117 -0.212 0.000 1.036 46 I CA -0.441 60.719 61.300 -0.233 0.000 1.336 46 I CB 0.574 38.294 38.000 -0.467 0.000 1.407 46 I HN 0.396 nan 8.210 nan 0.000 0.497 47 V N 2.988 122.816 119.914 -0.144 0.000 3.160 47 V HA 0.540 4.660 4.120 -0.000 0.000 0.310 47 V C -0.568 175.479 176.094 -0.078 0.000 1.181 47 V CA -1.220 61.011 62.300 -0.115 0.000 1.047 47 V CB 1.931 33.696 31.823 -0.096 0.000 1.068 47 V HN 0.707 nan 8.190 nan 0.000 0.441 48 K N 1.528 121.892 120.400 -0.061 0.000 2.276 48 K HA 0.456 4.776 4.320 -0.000 0.000 0.285 48 K C 0.215 176.786 176.600 -0.049 0.000 1.062 48 K CA 0.039 56.303 56.287 -0.037 0.000 0.918 48 K CB 1.116 33.600 32.500 -0.026 0.000 1.055 48 K HN 0.970 nan 8.250 nan 0.000 0.477 49 S N 2.296 117.963 115.700 -0.056 0.000 2.549 49 S HA -0.014 4.456 4.470 -0.000 0.000 0.286 49 S C 0.733 175.297 174.600 -0.060 0.000 1.314 49 S CA 0.001 58.156 58.200 -0.075 0.000 1.062 49 S CB 0.343 63.478 63.200 -0.108 0.000 0.865 49 S HN 0.757 nan 8.310 nan 0.000 0.498 50 T N 1.310 115.829 114.554 -0.059 0.000 3.129 50 T HA 0.260 4.610 4.350 -0.000 0.000 0.267 50 T C 0.600 175.270 174.700 -0.049 0.000 1.018 50 T CA -0.559 61.512 62.100 -0.048 0.000 0.903 50 T CB -0.200 68.643 68.868 -0.041 0.000 1.067 50 T HN 0.767 nan 8.240 nan 0.000 0.549 51 R N 0.715 121.178 120.500 -0.061 0.000 2.615 51 R HA 0.363 4.703 4.340 -0.000 0.000 0.448 51 R C -0.209 176.050 176.300 -0.067 0.000 1.009 51 R CA -0.700 55.365 56.100 -0.058 0.000 1.111 51 R CB -0.496 29.770 30.300 -0.056 0.000 1.461 51 R HN 0.014 nan 8.270 nan 0.000 0.587 52 N N 0.843 119.502 118.700 -0.069 0.000 2.741 52 N HA -0.145 4.594 4.740 -0.000 0.000 0.250 52 N C -0.575 174.876 175.510 -0.098 0.000 1.115 52 N CA 0.963 53.971 53.050 -0.070 0.000 0.724 52 N CB -0.754 37.703 38.487 -0.051 0.000 1.090 52 N HN 0.392 nan 8.380 nan 0.000 0.558 53 I N 1.169 121.648 120.570 -0.152 0.000 2.428 53 I HA 0.324 4.493 4.170 -0.000 0.000 0.296 53 I C 1.040 177.004 176.117 -0.255 0.000 0.985 53 I CA -0.273 60.871 61.300 -0.259 0.000 1.260 53 I CB 1.310 39.044 38.000 -0.443 0.000 1.389 53 I HN 0.063 nan 8.210 nan 0.000 0.484 54 M N 5.998 125.460 119.600 -0.229 0.000 2.060 54 M HA 0.390 4.870 4.480 -0.000 0.000 0.231 54 M C -1.752 174.566 176.300 0.029 0.000 0.936 54 M CA -0.799 54.449 55.300 -0.087 0.000 0.981 54 M CB 0.841 33.429 32.600 -0.019 0.000 2.216 54 M HN 0.129 nan 8.290 nan 0.000 0.399 55 Y N 1.714 122.100 120.300 0.144 0.000 2.411 55 Y HA 0.592 5.142 4.550 -0.000 0.000 0.333 55 Y C 0.919 176.938 175.900 0.198 0.000 1.186 55 Y CA -0.470 57.745 58.100 0.191 0.000 1.381 55 Y CB 0.795 39.431 38.460 0.294 0.000 1.273 55 Y HN 0.769 nan 8.280 nan 0.000 0.546 56 A N 2.234 125.184 122.820 0.217 0.000 2.322 56 A HA 0.685 5.005 4.320 -0.000 0.000 0.269 56 A C 0.015 177.654 177.584 0.092 0.000 1.094 56 A CA -0.200 51.815 52.037 -0.036 0.000 0.807 56 A CB 0.063 18.666 19.000 -0.663 0.000 1.047 56 A HN 0.770 nan 8.150 nan 0.000 0.487 57 T N -0.853 113.709 114.554 0.013 0.000 2.900 57 T HA 0.647 4.997 4.350 -0.000 0.000 0.295 57 T C -0.304 174.343 174.700 -0.088 0.000 1.044 57 T CA -0.605 61.433 62.100 -0.104 0.000 0.995 57 T CB 1.350 70.020 68.868 -0.330 0.000 1.072 57 T HN 0.467 nan 8.240 nan 0.000 0.473 58 S N 1.545 117.172 115.700 -0.122 0.000 2.562 58 S HA 0.586 5.056 4.470 -0.000 0.000 0.275 58 S C -0.152 174.359 174.600 -0.149 0.000 1.281 58 S CA -0.790 57.363 58.200 -0.078 0.000 1.045 58 S CB 0.101 63.266 63.200 -0.059 0.000 0.962 58 S HN 0.624 nan 8.310 nan 0.000 0.503 59 I N 2.595 123.111 120.570 -0.089 0.000 2.410 59 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 59 I C -0.317 175.730 176.117 -0.118 0.000 1.009 59 I CA -0.193 61.008 61.300 -0.166 0.000 1.111 59 I CB 1.581 39.443 38.000 -0.230 0.000 1.262 59 I HN 0.467 nan 8.210 nan 0.000 0.443 60 S N 2.980 118.612 115.700 -0.113 0.000 2.568 60 S HA 0.453 4.923 4.470 -0.000 0.000 0.293 60 S C -0.234 174.325 174.600 -0.068 0.000 1.089 60 S CA -0.831 57.323 58.200 -0.077 0.000 0.945 60 S CB 2.024 65.192 63.200 -0.053 0.000 1.077 60 S HN 0.689 nan 8.310 nan 0.000 0.485 61 S N 0.614 116.278 115.700 -0.060 0.000 2.549 61 S HA 0.126 4.596 4.470 -0.000 0.000 0.283 61 S C 0.943 175.525 174.600 -0.030 0.000 1.320 61 S CA -0.457 57.713 58.200 -0.050 0.000 1.058 61 S CB 0.658 63.828 63.200 -0.050 0.000 0.882 61 S HN 0.901 nan 8.310 nan 0.000 0.498 62 E N 1.252 121.440 120.200 -0.020 0.000 2.077 62 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 62 E C 0.111 176.705 176.600 -0.010 0.000 0.989 62 E CA 0.944 57.340 56.400 -0.006 0.000 0.800 62 E CB 0.004 29.701 29.700 -0.004 0.000 0.746 62 E HN 0.787 nan 8.360 nan 0.000 0.452 63 D N 0.580 120.969 120.400 -0.018 0.000 2.339 63 D HA 0.022 4.662 4.640 -0.000 0.000 0.256 63 D C -0.089 176.201 176.300 -0.017 0.000 1.214 63 D CA 0.247 54.237 54.000 -0.017 0.000 0.877 63 D CB 1.039 41.826 40.800 -0.022 0.000 1.111 63 D HN 0.046 nan 8.370 nan 0.000 0.478 64 K N 1.615 122.008 120.400 -0.012 0.000 2.374 64 K HA 0.089 4.409 4.320 -0.000 0.000 0.196 64 K C 0.207 176.800 176.600 -0.011 0.000 1.023 64 K CA -0.071 56.209 56.287 -0.012 0.000 1.103 64 K CB 0.437 32.932 32.500 -0.007 0.000 0.848 64 K HN 0.360 nan 8.250 nan 0.000 0.528 65 T N 3.973 118.520 114.554 -0.012 0.000 2.867 65 T HA 0.081 4.431 4.350 -0.000 0.000 0.297 65 T C -2.400 172.292 174.700 -0.013 0.000 0.989 65 T CA -0.991 61.103 62.100 -0.011 0.000 1.159 65 T CB 0.571 69.433 68.868 -0.011 0.000 0.928 65 T HN -0.031 nan 8.240 nan 0.000 0.538 66 P HA 0.272 nan 4.420 nan 0.000 0.275 66 P C -2.132 175.160 177.300 -0.013 0.000 1.228 66 P CA -1.310 61.783 63.100 -0.012 0.000 0.786 66 P CB -0.171 31.523 31.700 -0.010 0.000 0.927 67 P HA 0.220 nan 4.420 nan 0.000 0.286 67 P C -0.715 176.572 177.300 -0.020 0.000 1.269 67 P CA -0.337 62.754 63.100 -0.016 0.000 0.787 67 P CB 1.030 32.721 31.700 -0.016 0.000 0.920 68 Q N 2.966 122.753 119.800 -0.022 0.000 2.354 68 Q HA 0.284 4.624 4.340 -0.000 0.000 0.244 68 Q C -1.972 174.009 176.000 -0.033 0.000 0.969 68 Q CA -1.510 54.277 55.803 -0.027 0.000 0.885 68 Q CB -0.112 28.609 28.738 -0.027 0.000 1.241 68 Q HN 0.393 nan 8.270 nan 0.000 0.461 69 P HA 0.007 nan 4.420 nan 0.000 0.268 69 P C 0.194 177.463 177.300 -0.052 0.000 1.204 69 P CA 0.193 63.264 63.100 -0.048 0.000 0.768 69 P CB 0.616 32.280 31.700 -0.060 0.000 0.842 70 R N 2.448 122.918 120.500 -0.050 0.000 2.092 70 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 70 R C 0.730 176.990 176.300 -0.067 0.000 1.119 70 R CA 1.569 57.640 56.100 -0.049 0.000 0.970 70 R CB -1.481 28.794 30.300 -0.042 0.000 0.864 70 R HN 0.645 nan 8.270 nan 0.000 0.440 71 N N -1.046 117.599 118.700 -0.092 0.000 2.328 71 N HA 0.499 5.239 4.740 -0.000 0.000 0.299 71 N C -1.027 174.384 175.510 -0.164 0.000 1.179 71 N CA -0.847 52.122 53.050 -0.136 0.000 0.793 71 N CB 1.894 40.283 38.487 -0.163 0.000 1.366 71 N HN 0.032 nan 8.380 nan 0.000 0.493 72 I N 1.994 122.427 120.570 -0.230 0.000 2.416 72 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 72 I C -0.130 175.827 176.117 -0.267 0.000 1.051 72 I CA -0.074 61.070 61.300 -0.259 0.000 1.375 72 I CB -0.126 37.652 38.000 -0.371 0.000 1.407 72 I HN 0.372 nan 8.210 nan 0.000 0.516 73 L N 5.193 126.298 121.223 -0.196 0.000 2.322 73 L HA 0.456 4.796 4.340 -0.000 0.000 0.269 73 L C 0.540 177.330 176.870 -0.133 0.000 1.012 73 L CA -0.985 53.760 54.840 -0.158 0.000 0.815 73 L CB 1.414 43.411 42.059 -0.103 0.000 1.295 73 L HN 0.491 nan 8.230 nan 0.000 0.438 74 E N 0.706 120.856 120.200 -0.083 0.000 2.392 74 E HA 0.041 4.391 4.350 -0.000 0.000 0.264 74 E C -0.171 176.418 176.600 -0.018 0.000 1.024 74 E CA 0.240 56.623 56.400 -0.028 0.000 0.903 74 E CB 0.238 29.965 29.700 0.044 0.000 0.963 74 E HN 0.611 nan 8.360 nan 0.000 0.432 75 N N 0.206 118.904 118.700 -0.002 0.000 2.863 75 N HA -0.236 4.504 4.740 -0.000 0.000 0.245 75 N C -0.311 175.186 175.510 -0.023 0.000 1.001 75 N CA 0.714 53.763 53.050 -0.002 0.000 0.901 75 N CB -1.028 37.461 38.487 0.003 0.000 1.124 75 N HN 0.482 nan 8.380 nan 0.000 0.582 76 M N 1.464 121.039 119.600 -0.040 0.000 2.180 76 M HA 0.206 4.686 4.480 -0.000 0.000 0.358 76 M C -0.130 176.145 176.300 -0.042 0.000 1.233 76 M CA -0.348 54.922 55.300 -0.050 0.000 1.114 76 M CB 0.668 33.224 32.600 -0.073 0.000 1.594 76 M HN 0.002 nan 8.290 nan 0.000 0.467 77 R N 4.986 125.462 120.500 -0.040 0.000 2.489 77 R HA 0.416 4.756 4.340 -0.000 0.000 0.287 77 R C -1.099 175.190 176.300 -0.018 0.000 1.053 77 R CA 0.166 56.246 56.100 -0.033 0.000 1.036 77 R CB 0.108 30.378 30.300 -0.049 0.000 0.966 77 R HN 0.681 nan 8.270 nan 0.000 0.432 78 L N 1.861 123.098 121.223 0.023 0.000 2.309 78 L HA 0.563 4.903 4.340 -0.000 0.000 0.261 78 L C -0.426 176.509 176.870 0.109 0.000 1.021 78 L CA -1.090 53.768 54.840 0.031 0.000 0.823 78 L CB 1.940 43.999 42.059 -0.000 0.000 1.366 78 L HN 0.452 nan 8.230 nan 0.000 0.423 79 K N 1.535 121.963 120.400 0.047 0.000 2.292 79 K HA 0.714 5.034 4.320 -0.000 0.000 0.257 79 K C -1.569 174.984 176.600 -0.079 0.000 0.940 79 K CA -0.400 55.929 56.287 0.071 0.000 0.811 79 K CB 1.589 34.112 32.500 0.039 0.000 1.120 79 K HN 0.524 nan 8.250 nan 0.000 0.428 80 I N 3.732 124.188 120.570 -0.189 0.000 2.465 80 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 80 I C -0.984 174.778 176.117 -0.592 0.000 1.014 80 I CA -1.045 59.892 61.300 -0.605 0.000 1.093 80 I CB 1.974 39.202 38.000 -1.286 0.000 1.267 80 I HN 0.771 nan 8.210 nan 0.000 0.431 81 N N 4.431 122.829 118.700 -0.504 0.000 2.277 81 N HA 0.491 5.231 4.740 -0.000 0.000 0.286 81 N C -1.291 174.060 175.510 -0.265 0.000 1.140 81 N CA -0.736 52.146 53.050 -0.280 0.000 0.799 81 N CB 1.083 39.537 38.487 -0.056 0.000 1.596 81 N HN 0.138 nan 8.380 nan 0.000 0.473 82 F N 0.401 120.406 119.950 0.092 0.000 2.529 82 F HA 0.389 4.916 4.527 -0.000 0.000 0.365 82 F C 1.520 177.332 175.800 0.020 0.000 1.102 82 F CA 0.044 58.096 58.000 0.087 0.000 1.271 82 F CB 0.968 40.033 39.000 0.109 0.000 1.120 82 F HN 0.881 nan 8.300 nan 0.000 0.579 83 A N 1.527 124.451 122.820 0.174 0.000 2.169 83 A HA 0.178 4.498 4.320 -0.000 0.000 0.210 83 A C 0.891 178.525 177.584 0.084 0.000 1.168 83 A CA 0.851 52.941 52.037 0.090 0.000 0.813 83 A CB -0.405 18.622 19.000 0.045 0.000 0.861 83 A HN 0.694 nan 8.150 nan 0.000 0.481 84 T N -2.862 111.737 114.554 0.076 0.000 2.910 84 T HA 0.499 4.849 4.350 -0.000 0.000 0.287 84 T C -0.928 173.730 174.700 -0.069 0.000 1.050 84 T CA -0.834 61.283 62.100 0.028 0.000 1.011 84 T CB 1.193 70.094 68.868 0.055 0.000 1.195 84 T HN 0.035 nan 8.240 nan 0.000 0.540 85 D N 2.117 122.469 120.400 -0.081 0.000 2.368 85 D HA 0.208 4.848 4.640 -0.000 0.000 0.240 85 D C -1.173 174.953 176.300 -0.290 0.000 1.169 85 D CA -1.369 52.530 54.000 -0.168 0.000 0.906 85 D CB 1.007 41.746 40.800 -0.102 0.000 1.187 85 D HN 0.457 nan 8.370 nan 0.000 0.435 86 P HA -0.011 nan 4.420 nan 0.000 0.249 86 P C 0.020 176.863 177.300 -0.761 0.000 1.229 86 P CA 0.617 63.367 63.100 -0.582 0.000 0.788 86 P CB 0.382 31.706 31.700 -0.627 0.000 1.072 87 H N -0.480 118.394 119.070 -0.327 0.000 2.528 87 H HA 0.255 4.811 4.556 -0.000 0.000 0.256 87 H C 0.229 175.524 175.328 -0.055 0.000 1.204 87 H CA -0.646 55.264 56.048 -0.229 0.000 0.955 87 H CB 0.316 29.812 29.762 -0.444 0.000 1.817 87 H HN 0.139 nan 8.280 nan 0.000 0.579 88 K N 0.736 121.138 120.400 0.003 0.000 2.453 88 K HA 0.106 4.426 4.320 -0.000 0.000 0.280 88 K C 1.073 177.728 176.600 0.093 0.000 1.045 88 K CA 1.136 57.457 56.287 0.056 0.000 1.059 88 K CB 0.091 32.598 32.500 0.013 0.000 0.901 88 K HN 0.652 nan 8.250 nan 0.000 0.475 89 G N 3.285 112.161 108.800 0.126 0.000 2.217 89 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 89 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 89 G C -0.258 174.734 174.900 0.154 0.000 0.990 89 G CA 0.074 45.240 45.100 0.111 0.000 0.627 89 G HN 0.712 nan 8.290 nan 0.000 0.522 90 D N 0.921 121.463 120.400 0.237 0.000 2.458 90 D HA 0.391 5.030 4.640 -0.000 0.000 0.243 90 D C 0.720 177.212 176.300 0.320 0.000 1.146 90 D CA 0.303 54.472 54.000 0.281 0.000 0.877 90 D CB 1.732 42.730 40.800 0.331 0.000 1.176 90 D HN 0.170 nan 8.370 nan 0.000 0.461 91 V N 3.186 123.250 119.914 0.249 0.000 2.539 91 V HA 0.146 4.266 4.120 -0.000 0.000 0.292 91 V C 0.061 176.374 176.094 0.364 0.000 1.045 91 V CA -0.908 61.535 62.300 0.239 0.000 0.945 91 V CB 1.054 32.981 31.823 0.175 0.000 0.993 91 V HN 0.451 nan 8.190 nan 0.000 0.464 92 W N 3.046 124.353 121.300 0.011 0.000 2.190 92 W HA 0.542 5.202 4.660 -0.000 0.000 0.330 92 W C 0.659 177.316 176.519 0.229 0.000 1.299 92 W CA -0.371 56.998 57.345 0.040 0.000 1.215 92 W CB 0.634 29.973 29.460 -0.201 0.000 1.147 92 W HN 0.707 nan 8.180 nan 0.000 0.563 93 S N 0.635 116.553 115.700 0.363 0.000 2.607 93 S HA 0.790 5.260 4.470 -0.000 0.000 0.273 93 S C -1.584 173.057 174.600 0.068 0.000 1.148 93 S CA -1.078 57.270 58.200 0.246 0.000 0.833 93 S CB 1.766 65.070 63.200 0.172 0.000 1.130 93 S HN 0.120 nan 8.310 nan 0.000 0.470 94 V N 1.736 121.559 119.914 -0.153 0.000 2.417 94 V HA 0.610 4.730 4.120 -0.000 0.000 0.291 94 V C -0.690 175.303 176.094 -0.168 0.000 1.024 94 V CA -0.547 61.552 62.300 -0.335 0.000 0.861 94 V CB 1.411 32.653 31.823 -0.968 0.000 0.985 94 V HN 0.808 nan 8.190 nan 0.000 0.436 95 V N 3.359 123.206 119.914 -0.112 0.000 2.495 95 V HA 0.362 4.482 4.120 -0.000 0.000 0.298 95 V C -0.114 175.963 176.094 -0.028 0.000 1.031 95 V CA -0.618 61.660 62.300 -0.037 0.000 0.871 95 V CB 1.999 33.808 31.823 -0.023 0.000 0.988 95 V HN 0.850 nan 8.190 nan 0.000 0.432 96 D N 3.891 124.283 120.400 -0.014 0.000 2.508 96 D HA 0.098 4.738 4.640 -0.000 0.000 0.224 96 D C -0.435 175.864 176.300 -0.002 0.000 1.171 96 D CA -0.168 53.826 54.000 -0.011 0.000 1.006 96 D CB -0.077 40.713 40.800 -0.016 0.000 1.073 96 D HN 0.313 nan 8.370 nan 0.000 0.513 97 F N 2.532 122.387 119.950 -0.157 0.000 2.466 97 F HA 0.114 4.641 4.527 -0.000 0.000 0.363 97 F C 0.809 176.538 175.800 -0.120 0.000 1.109 97 F CA -0.279 57.610 58.000 -0.185 0.000 1.161 97 F CB 0.553 39.406 39.000 -0.245 0.000 1.117 97 F HN 0.203 nan 8.300 nan 0.000 0.539 98 Q N 7.918 127.471 119.800 -0.413 0.000 2.304 98 Q HA 0.219 4.559 4.340 -0.000 0.000 0.260 98 Q C -1.876 173.969 176.000 -0.258 0.000 0.965 98 Q CA -1.562 54.086 55.803 -0.258 0.000 0.898 98 Q CB 1.149 29.744 28.738 -0.238 0.000 1.196 98 Q HN 0.428 nan 8.270 nan 0.000 0.402 99 P HA 0.136 nan 4.420 nan 0.000 0.280 99 P C -0.494 176.824 177.300 0.029 0.000 1.431 99 P CA -0.051 63.035 63.100 -0.024 0.000 1.058 99 P CB 0.689 32.379 31.700 -0.017 0.000 1.521 100 D N 0.862 121.323 120.400 0.101 0.000 2.097 100 D HA 0.065 4.705 4.640 -0.000 0.000 0.197 100 D C 1.476 177.808 176.300 0.053 0.000 0.984 100 D CA 1.997 56.055 54.000 0.097 0.000 0.826 100 D CB -0.061 40.829 40.800 0.150 0.000 0.973 100 D HN 0.320 nan 8.370 nan 0.000 0.460 101 G N -0.208 108.631 108.800 0.064 0.000 2.316 101 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.349 101 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.349 101 G C -1.364 173.542 174.900 0.010 0.000 1.274 101 G CA -0.883 44.228 45.100 0.018 0.000 1.018 101 G HN 0.080 nan 8.290 nan 0.000 0.486 102 Q N 0.683 120.462 119.800 -0.034 0.000 2.286 102 Q HA 0.448 4.788 4.340 -0.000 0.000 0.267 102 Q C 0.059 175.999 176.000 -0.100 0.000 1.028 102 Q CA 0.427 56.185 55.803 -0.075 0.000 0.901 102 Q CB 0.697 29.373 28.738 -0.104 0.000 1.183 102 Q HN 0.520 nan 8.270 nan 0.000 0.392 103 Q N 1.654 121.374 119.800 -0.132 0.000 2.501 103 Q HA 0.505 4.845 4.340 -0.000 0.000 0.288 103 Q C -0.996 174.896 176.000 -0.181 0.000 1.051 103 Q CA -0.937 54.768 55.803 -0.162 0.000 0.788 103 Q CB 1.702 30.311 28.738 -0.215 0.000 1.469 103 Q HN 0.490 nan 8.270 nan 0.000 0.416 104 L N 1.795 122.909 121.223 -0.180 0.000 2.290 104 L HA 0.474 4.814 4.340 -0.000 0.000 0.284 104 L C -0.167 176.590 176.870 -0.188 0.000 1.078 104 L CA -0.298 54.434 54.840 -0.179 0.000 0.815 104 L CB 0.148 42.046 42.059 -0.268 0.000 1.162 104 L HN 0.359 nan 8.230 nan 0.000 0.435 105 K N 3.727 124.066 120.400 -0.102 0.000 2.480 105 K HA 0.544 4.864 4.320 -0.000 0.000 0.258 105 K C -0.729 175.896 176.600 0.043 0.000 0.990 105 K CA -0.922 55.349 56.287 -0.027 0.000 0.857 105 K CB 2.509 35.057 32.500 0.081 0.000 1.384 105 K HN 0.418 nan 8.250 nan 0.000 0.446 106 L N 1.837 123.099 121.223 0.065 0.000 2.453 106 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 106 L C 0.779 177.731 176.870 0.137 0.000 1.182 106 L CA -0.284 54.620 54.840 0.106 0.000 0.858 106 L CB 0.613 42.703 42.059 0.052 0.000 1.120 106 L HN 0.693 nan 8.230 nan 0.000 0.474 107 A N 2.365 125.281 122.820 0.161 0.000 2.386 107 A HA 0.482 4.802 4.320 -0.000 0.000 0.248 107 A C 1.152 178.802 177.584 0.110 0.000 1.082 107 A CA 0.448 52.574 52.037 0.148 0.000 0.789 107 A CB 0.334 19.432 19.000 0.163 0.000 1.025 107 A HN 1.122 nan 8.150 nan 0.000 0.490 108 G N 0.514 109.373 108.800 0.097 0.000 2.143 108 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.249 108 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.249 108 G C 0.823 175.737 174.900 0.024 0.000 0.981 108 G CA 0.662 45.800 45.100 0.063 0.000 0.665 108 G HN 0.747 nan 8.290 nan 0.000 0.528 109 R N -1.344 119.159 120.500 0.005 0.000 2.167 109 R HA 0.248 4.588 4.340 -0.000 0.000 0.195 109 R C 0.481 176.657 176.300 -0.207 0.000 1.027 109 R CA 0.413 56.433 56.100 -0.133 0.000 1.114 109 R CB -0.065 30.099 30.300 -0.226 0.000 1.075 109 R HN 0.395 nan 8.270 nan 0.000 0.538 110 Y N 2.547 122.886 120.300 0.065 0.000 2.310 110 Y HA 0.234 4.784 4.550 -0.000 0.000 0.326 110 Y C -1.129 174.802 175.900 0.051 0.000 1.151 110 Y CA -2.148 55.995 58.100 0.072 0.000 1.195 110 Y CB 0.885 39.416 38.460 0.118 0.000 1.210 110 Y HN -0.031 nan 8.280 nan 0.000 0.483 111 P HA -0.091 nan 4.420 nan 0.000 0.224 111 P C -0.189 177.174 177.300 0.104 0.000 1.157 111 P CA 0.941 64.110 63.100 0.114 0.000 0.799 111 P CB 0.286 32.032 31.700 0.076 0.000 0.809 112 N N 0.989 119.757 118.700 0.113 0.000 3.111 112 N HA 0.023 4.763 4.740 -0.000 0.000 0.302 112 N C -0.035 175.513 175.510 0.063 0.000 1.317 112 N CA 0.045 53.133 53.050 0.064 0.000 1.151 112 N CB -0.705 37.793 38.487 0.017 0.000 1.456 112 N HN 0.296 nan 8.380 nan 0.000 0.547 113 Q N -0.123 119.724 119.800 0.079 0.000 2.293 113 Q HA 0.360 4.700 4.340 -0.000 0.000 0.251 113 Q C -0.461 175.573 176.000 0.057 0.000 0.930 113 Q CA -0.616 55.227 55.803 0.067 0.000 0.893 113 Q CB 1.910 30.702 28.738 0.091 0.000 1.215 113 Q HN 0.140 nan 8.270 nan 0.000 0.425 114 V N 2.240 122.180 119.914 0.044 0.000 2.383 114 V HA 0.125 4.245 4.120 -0.000 0.000 0.275 114 V C 0.020 176.232 176.094 0.197 0.000 1.036 114 V CA -0.696 61.665 62.300 0.103 0.000 0.889 114 V CB 1.142 33.026 31.823 0.101 0.000 0.985 114 V HN 0.488 nan 8.190 nan 0.000 0.459 115 K N 3.013 123.505 120.400 0.153 0.000 2.368 115 K HA 0.678 4.998 4.320 -0.000 0.000 0.282 115 K C 0.567 177.236 176.600 0.116 0.000 1.035 115 K CA 0.297 56.661 56.287 0.128 0.000 0.973 115 K CB 0.947 33.484 32.500 0.062 0.000 0.957 115 K HN 1.341 nan 8.250 nan 0.000 0.474 116 G N -0.538 108.298 108.800 0.059 0.000 2.317 116 G HA2 0.552 4.512 3.960 -0.000 0.000 0.293 116 G HA3 0.552 4.512 3.960 -0.000 0.000 0.293 116 G C -1.719 173.023 174.900 -0.263 0.000 1.287 116 G CA -0.193 44.735 45.100 -0.286 0.000 0.850 116 G HN 0.943 nan 8.290 nan 0.000 0.515 117 A N -1.162 121.340 122.820 -0.529 0.000 2.532 117 A HA 0.907 5.227 4.320 -0.000 0.000 0.290 117 A C -1.521 175.816 177.584 -0.411 0.000 1.143 117 A CA -0.705 51.160 52.037 -0.286 0.000 0.728 117 A CB 1.188 20.112 19.000 -0.125 0.000 1.317 117 A HN 0.942 nan 8.150 nan 0.000 0.414 118 F N 0.570 120.566 119.950 0.077 0.000 2.399 118 F HA 0.661 5.188 4.527 -0.000 0.000 0.328 118 F C 1.182 176.995 175.800 0.022 0.000 1.084 118 F CA 0.391 58.462 58.000 0.119 0.000 1.053 118 F CB 2.303 41.397 39.000 0.157 0.000 1.209 118 F HN 0.701 nan 8.300 nan 0.000 0.502 119 T N -0.422 114.263 114.554 0.219 0.000 2.865 119 T HA 0.820 5.170 4.350 -0.000 0.000 0.294 119 T C -0.926 173.854 174.700 0.134 0.000 1.119 119 T CA -0.805 61.359 62.100 0.107 0.000 1.007 119 T CB 1.683 70.579 68.868 0.046 0.000 1.225 119 T HN 0.412 nan 8.240 nan 0.000 0.515 120 I N 0.951 121.566 120.570 0.074 0.000 2.545 120 I HA 0.509 4.679 4.170 -0.000 0.000 0.292 120 I C -0.288 175.912 176.117 0.138 0.000 1.040 120 I CA -0.770 60.597 61.300 0.113 0.000 1.068 120 I CB 2.261 40.250 38.000 -0.020 0.000 1.251 120 I HN 0.621 nan 8.210 nan 0.000 0.424 121 Q N 3.806 123.746 119.800 0.232 0.000 2.456 121 Q HA 0.443 4.783 4.340 -0.000 0.000 0.283 121 Q C -1.211 174.974 176.000 0.308 0.000 1.084 121 Q CA -1.201 54.736 55.803 0.224 0.000 0.801 121 Q CB 3.128 31.949 28.738 0.138 0.000 1.434 121 Q HN 0.431 nan 8.270 nan 0.000 0.419 122 K N 0.135 120.646 120.400 0.185 0.000 2.489 122 K HA 0.006 4.326 4.320 -0.000 0.000 0.278 122 K C 0.857 177.418 176.600 -0.066 0.000 1.000 122 K CA 0.475 56.721 56.287 -0.069 0.000 1.012 122 K CB 0.384 32.830 32.500 -0.090 0.000 0.903 122 K HN 0.826 nan 8.250 nan 0.000 0.485 123 G N 0.973 109.667 108.800 -0.176 0.000 2.656 123 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.211 123 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.211 123 G C 0.169 175.014 174.900 -0.091 0.000 1.137 123 G CA 0.463 45.514 45.100 -0.081 0.000 0.802 123 G HN 0.647 nan 8.290 nan 0.000 0.527 124 S N -1.537 114.064 115.700 -0.165 0.000 2.727 124 S HA 0.305 4.775 4.470 -0.000 0.000 0.278 124 S C 0.143 174.659 174.600 -0.140 0.000 1.186 124 S CA -0.588 57.541 58.200 -0.118 0.000 0.836 124 S CB 0.799 63.941 63.200 -0.097 0.000 1.186 124 S HN -0.120 nan 8.310 nan 0.000 0.499 125 N N 1.006 119.652 118.700 -0.090 0.000 2.396 125 N HA 0.089 4.829 4.740 -0.000 0.000 0.180 125 N C 0.101 175.542 175.510 -0.115 0.000 1.028 125 N CA 0.855 53.856 53.050 -0.082 0.000 0.893 125 N CB -0.561 37.902 38.487 -0.040 0.000 0.967 125 N HN 0.711 nan 8.380 nan 0.000 0.440 126 T N 3.391 117.853 114.554 -0.153 0.000 2.853 126 T HA 0.150 4.500 4.350 -0.000 0.000 0.298 126 T C -2.376 172.158 174.700 -0.276 0.000 0.978 126 T CA -0.879 61.100 62.100 -0.201 0.000 1.152 126 T CB 1.119 69.799 68.868 -0.314 0.000 0.914 126 T HN 0.032 nan 8.240 nan 0.000 0.539 127 P HA 0.166 nan 4.420 nan 0.000 0.267 127 P C 0.230 177.395 177.300 -0.224 0.000 1.200 127 P CA -0.188 62.795 63.100 -0.194 0.000 0.772 127 P CB 0.309 31.931 31.700 -0.131 0.000 0.855 128 R N -1.779 118.607 120.500 -0.189 0.000 3.875 128 R HA -0.134 4.206 4.340 -0.000 0.000 0.321 128 R C -0.012 176.170 176.300 -0.196 0.000 1.196 128 R CA 1.195 57.278 56.100 -0.028 0.000 0.868 128 R CB -2.977 27.356 30.300 0.054 0.000 1.333 128 R HN 0.676 nan 8.270 nan 0.000 0.522 129 T N -2.459 111.750 114.554 -0.575 0.000 2.824 129 T HA 0.700 5.050 4.350 -0.000 0.000 0.280 129 T C -0.359 173.857 174.700 -0.807 0.000 0.995 129 T CA -0.606 61.154 62.100 -0.566 0.000 1.009 129 T CB 1.472 69.915 68.868 -0.708 0.000 0.955 129 T HN 0.187 nan 8.240 nan 0.000 0.452 130 Y N 0.399 120.661 120.300 -0.063 0.000 2.669 130 Y HA 0.681 5.231 4.550 -0.000 0.000 0.335 130 Y C 0.031 175.946 175.900 0.026 0.000 1.116 130 Y CA -1.301 56.819 58.100 0.034 0.000 1.081 130 Y CB 2.191 40.771 38.460 0.200 0.000 1.297 130 Y HN 0.894 nan 8.280 nan 0.000 0.484 131 K N 0.710 121.262 120.400 0.253 0.000 2.443 131 K HA 0.809 5.129 4.320 -0.000 0.000 0.251 131 K C -2.021 174.719 176.600 0.233 0.000 0.972 131 K CA -0.824 55.573 56.287 0.184 0.000 0.833 131 K CB 2.192 34.772 32.500 0.133 0.000 1.317 131 K HN 0.585 nan 8.250 nan 0.000 0.441 132 L N 2.423 123.780 121.223 0.223 0.000 2.325 132 L HA 0.530 4.870 4.340 -0.000 0.000 0.278 132 L C -0.866 176.172 176.870 0.280 0.000 1.023 132 L CA -1.173 53.830 54.840 0.272 0.000 0.811 132 L CB 1.203 43.442 42.059 0.300 0.000 1.249 132 L HN 0.517 nan 8.230 nan 0.000 0.431 133 L N 2.084 123.487 121.223 0.300 0.000 2.333 133 L HA 0.555 4.895 4.340 -0.000 0.000 0.263 133 L C -0.986 176.082 176.870 0.331 0.000 1.014 133 L CA -0.324 54.675 54.840 0.265 0.000 0.820 133 L CB 2.194 44.353 42.059 0.166 0.000 1.352 133 L HN 0.276 nan 8.230 nan 0.000 0.421 134 F N 1.023 121.021 119.950 0.079 0.000 2.493 134 F HA 0.570 5.097 4.527 -0.000 0.000 0.329 134 F C -0.825 174.923 175.800 -0.087 0.000 1.126 134 F CA -0.901 57.040 58.000 -0.099 0.000 0.937 134 F CB 1.196 40.100 39.000 -0.160 0.000 1.146 134 F HN 0.345 nan 8.300 nan 0.000 0.442 135 c N 8.599 126.662 118.600 -0.895 0.000 2.301 135 c HA 0.428 4.998 4.570 -0.000 0.000 0.313 135 c C -2.228 171.340 174.090 -0.869 0.000 1.121 135 c CA -1.401 54.558 56.329 -0.617 0.000 1.507 135 c CB 0.029 42.345 42.510 -0.323 0.000 1.975 135 c HN 0.558 nan 8.230 nan 0.000 0.425 136 P HA 0.111 nan 4.420 nan 0.000 0.272 136 P C -0.230 176.936 177.300 -0.223 0.000 1.230 136 P CA 0.197 63.051 63.100 -0.410 0.000 0.788 136 P CB 0.770 32.431 31.700 -0.066 0.000 0.949 137 V N 1.771 121.604 119.914 -0.135 0.000 2.529 137 V HA 0.226 4.346 4.120 -0.000 0.000 0.292 137 V C 1.710 177.777 176.094 -0.046 0.000 1.028 137 V CA 1.526 63.776 62.300 -0.082 0.000 1.074 137 V CB -0.598 31.197 31.823 -0.047 0.000 0.958 137 V HN 1.059 nan 8.190 nan 0.000 0.481 138 G N 3.635 112.410 108.800 -0.042 0.000 2.221 138 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.265 138 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.265 138 G C 0.109 175.006 174.900 -0.005 0.000 1.041 138 G CA 0.521 45.609 45.100 -0.019 0.000 0.807 138 G HN 1.155 nan 8.290 nan 0.000 0.502 139 S N -0.866 114.828 115.700 -0.011 0.000 2.570 139 S HA 0.761 5.231 4.470 -0.000 0.000 0.270 139 S C -2.732 171.890 174.600 0.037 0.000 1.149 139 S CA -0.711 57.507 58.200 0.028 0.000 0.837 139 S CB 1.732 64.956 63.200 0.041 0.000 1.124 139 S HN 0.109 nan 8.310 nan 0.000 0.465 140 P HA 0.312 nan 4.420 nan 0.000 0.270 140 P C -0.732 176.669 177.300 0.170 0.000 1.223 140 P CA -0.409 62.766 63.100 0.124 0.000 0.785 140 P CB 0.190 31.970 31.700 0.134 0.000 0.923 141 c N 1.807 120.480 118.600 0.122 0.000 2.604 141 c HA 0.304 4.874 4.570 -0.000 0.000 0.396 141 c C 0.729 174.944 174.090 0.208 0.000 1.282 141 c CA -0.140 56.243 56.329 0.091 0.000 2.292 141 c CB -0.523 42.014 42.510 0.044 0.000 2.633 141 c HN 0.486 nan 8.230 nan 0.000 0.620 142 K N 1.883 122.365 120.400 0.137 0.000 2.328 142 K HA 0.365 4.685 4.320 -0.000 0.000 0.246 142 K C -0.653 176.040 176.600 0.155 0.000 0.955 142 K CA -0.627 55.735 56.287 0.124 0.000 0.817 142 K CB 1.063 33.524 32.500 -0.065 0.000 1.208 142 K HN 0.572 nan 8.250 nan 0.000 0.432 143 N N 1.269 120.057 118.700 0.147 0.000 2.483 143 N HA 0.273 5.013 4.740 -0.000 0.000 0.269 143 N C -0.466 175.127 175.510 0.138 0.000 1.209 143 N CA -0.024 53.113 53.050 0.145 0.000 0.969 143 N CB 0.762 39.324 38.487 0.125 0.000 1.173 143 N HN 0.381 nan 8.380 nan 0.000 0.475 144 I N 0.748 121.413 120.570 0.157 0.000 2.355 144 I HA 0.403 4.573 4.170 -0.000 0.000 0.288 144 I C 0.896 177.073 176.117 0.100 0.000 0.999 144 I CA -0.401 60.985 61.300 0.144 0.000 1.163 144 I CB 1.496 39.625 38.000 0.215 0.000 1.316 144 I HN 0.439 nan 8.210 nan 0.000 0.454 145 G N 6.488 115.326 108.800 0.062 0.000 3.176 145 G HA2 0.691 4.651 3.960 -0.000 0.000 0.272 145 G HA3 0.691 4.651 3.960 -0.000 0.000 0.272 145 G C -0.996 173.914 174.900 0.017 0.000 1.349 145 G CA -0.502 44.624 45.100 0.045 0.000 0.953 145 G HN 0.248 nan 8.290 nan 0.000 0.559 146 I N 0.457 121.033 120.570 0.010 0.000 2.562 146 I HA 0.602 4.772 4.170 -0.000 0.000 0.301 146 I C -0.272 175.837 176.117 -0.012 0.000 1.003 146 I CA -0.633 60.662 61.300 -0.009 0.000 1.127 146 I CB 1.500 39.496 38.000 -0.006 0.000 1.304 146 I HN 0.380 nan 8.210 nan 0.000 0.446 147 S N 3.415 119.100 115.700 -0.026 0.000 2.677 147 S HA 0.468 4.938 4.470 -0.000 0.000 0.283 147 S C -0.618 173.962 174.600 -0.033 0.000 1.159 147 S CA -0.357 57.828 58.200 -0.025 0.000 1.001 147 S CB 1.001 64.184 63.200 -0.028 0.000 1.032 147 S HN 0.608 nan 8.310 nan 0.000 0.487 148 T N 4.656 119.195 114.554 -0.025 0.000 2.794 148 T HA 0.321 4.671 4.350 -0.000 0.000 0.296 148 T C 0.022 174.706 174.700 -0.027 0.000 0.949 148 T CA -0.378 61.706 62.100 -0.028 0.000 1.101 148 T CB 0.498 69.354 68.868 -0.021 0.000 0.905 148 T HN 0.797 nan 8.240 nan 0.000 0.516 149 D N 3.274 123.654 120.400 -0.034 0.000 2.423 149 D HA 0.249 4.889 4.640 -0.000 0.000 0.255 149 D C -1.836 174.452 176.300 -0.020 0.000 1.174 149 D CA -2.325 51.658 54.000 -0.029 0.000 1.008 149 D CB -0.049 40.727 40.800 -0.040 0.000 1.101 149 D HN 0.092 nan 8.370 nan 0.000 0.516 150 P HA -0.097 nan 4.420 nan 0.000 0.219 150 P C 0.345 177.638 177.300 -0.010 0.000 1.146 150 P CA 1.228 64.323 63.100 -0.009 0.000 0.808 150 P CB 0.152 31.850 31.700 -0.003 0.000 0.779 151 E N -1.939 118.252 120.200 -0.014 0.000 2.489 151 E HA 0.244 4.594 4.350 -0.000 0.000 0.193 151 E C 1.412 178.001 176.600 -0.019 0.000 1.057 151 E CA 0.637 57.028 56.400 -0.015 0.000 0.866 151 E CB -0.647 29.044 29.700 -0.015 0.000 0.916 151 E HN 0.144 nan 8.360 nan 0.000 0.500 152 G N 0.611 109.398 108.800 -0.022 0.000 2.157 152 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.239 152 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.239 152 G C -0.020 174.861 174.900 -0.031 0.000 0.982 152 G CA -0.202 44.883 45.100 -0.024 0.000 0.650 152 G HN 0.010 nan 8.290 nan 0.000 0.527 153 K N 0.691 121.069 120.400 -0.037 0.000 2.218 153 K HA 0.384 4.704 4.320 -0.000 0.000 0.276 153 K C 0.471 177.041 176.600 -0.051 0.000 1.022 153 K CA -0.337 55.921 56.287 -0.047 0.000 0.946 153 K CB 0.995 33.461 32.500 -0.056 0.000 1.000 153 K HN 0.298 nan 8.250 nan 0.000 0.468 154 K N 3.771 124.139 120.400 -0.053 0.000 2.180 154 K HA 0.163 4.483 4.320 -0.000 0.000 0.250 154 K C -0.028 176.532 176.600 -0.067 0.000 1.135 154 K CA -0.229 56.027 56.287 -0.051 0.000 1.037 154 K CB 0.448 32.923 32.500 -0.041 0.000 1.624 154 K HN 0.237 nan 8.250 nan 0.000 0.382 155 R N 1.738 122.191 120.500 -0.078 0.000 2.590 155 R HA 0.162 4.502 4.340 -0.000 0.000 0.274 155 R C 0.075 176.318 176.300 -0.094 0.000 1.061 155 R CA -0.216 55.821 56.100 -0.105 0.000 1.081 155 R CB 0.528 30.754 30.300 -0.123 0.000 0.984 155 R HN 0.314 nan 8.270 nan 0.000 0.448 156 L N 4.170 125.321 121.223 -0.119 0.000 2.261 156 L HA 0.243 4.583 4.340 -0.000 0.000 0.289 156 L C 0.153 176.968 176.870 -0.091 0.000 1.059 156 L CA -0.658 54.123 54.840 -0.098 0.000 0.816 156 L CB 0.994 42.965 42.059 -0.147 0.000 1.191 156 L HN 0.427 nan 8.230 nan 0.000 0.431 157 V N 2.194 122.077 119.914 -0.053 0.000 2.881 157 V HA 0.667 4.787 4.120 -0.000 0.000 0.316 157 V C -0.209 175.874 176.094 -0.018 0.000 1.070 157 V CA -0.684 61.586 62.300 -0.051 0.000 0.976 157 V CB 2.232 34.028 31.823 -0.045 0.000 1.038 157 V HN 0.324 nan 8.190 nan 0.000 0.446 158 V N 3.522 123.415 119.914 -0.035 0.000 2.409 158 V HA 0.847 4.967 4.120 -0.000 0.000 0.291 158 V C 0.061 176.128 176.094 -0.045 0.000 1.020 158 V CA 0.534 62.826 62.300 -0.014 0.000 0.848 158 V CB 0.882 32.678 31.823 -0.045 0.000 0.990 158 V HN 1.431 nan 8.190 nan 0.000 0.430 159 S N 3.424 119.106 115.700 -0.031 0.000 2.567 159 S HA 0.502 4.972 4.470 -0.000 0.000 0.270 159 S C -0.069 174.526 174.600 -0.008 0.000 1.152 159 S CA -0.611 57.538 58.200 -0.085 0.000 0.835 159 S CB 1.010 64.192 63.200 -0.030 0.000 1.115 159 S HN 0.312 nan 8.310 nan 0.000 0.459 160 Y N 0.779 121.112 120.300 0.054 0.000 2.274 160 Y HA 0.042 4.592 4.550 -0.000 0.000 0.290 160 Y C 3.110 179.035 175.900 0.041 0.000 1.145 160 Y CA 2.153 60.281 58.100 0.047 0.000 1.203 160 Y CB -0.908 37.574 38.460 0.037 0.000 0.984 160 Y HN 0.948 nan 8.280 nan 0.000 0.533 161 Q N 0.053 119.967 119.800 0.190 0.000 2.319 161 Q HA 0.243 4.583 4.340 -0.000 0.000 0.202 161 Q C 0.927 176.977 176.000 0.082 0.000 0.896 161 Q CA 0.333 56.207 55.803 0.119 0.000 0.942 161 Q CB -0.514 28.284 28.738 0.100 0.000 1.083 161 Q HN 0.314 nan 8.270 nan 0.000 0.510 162 S N 1.998 117.745 115.700 0.077 0.000 2.549 162 S HA 0.251 4.721 4.470 -0.000 0.000 0.283 162 S C -0.308 174.330 174.600 0.065 0.000 1.320 162 S CA -0.395 57.841 58.200 0.059 0.000 1.058 162 S CB 0.752 63.984 63.200 0.053 0.000 0.882 162 S HN 0.694 nan 8.310 nan 0.000 0.498 163 D N 3.367 123.798 120.400 0.052 0.000 2.339 163 D HA 0.255 4.895 4.640 -0.000 0.000 0.256 163 D C -2.388 173.947 176.300 0.059 0.000 1.214 163 D CA -1.564 52.467 54.000 0.052 0.000 0.877 163 D CB 0.444 41.269 40.800 0.041 0.000 1.111 163 D HN 0.113 nan 8.370 nan 0.000 0.478 164 P HA 0.011 nan 4.420 nan 0.000 0.264 164 P C -0.436 176.910 177.300 0.076 0.000 1.183 164 P CA -0.146 63.002 63.100 0.081 0.000 0.763 164 P CB 0.456 32.207 31.700 0.085 0.000 0.807 165 L N 4.450 125.721 121.223 0.081 0.000 2.313 165 L HA 0.213 4.553 4.340 -0.000 0.000 0.282 165 L C -0.572 176.349 176.870 0.086 0.000 1.092 165 L CA -0.562 54.324 54.840 0.075 0.000 0.831 165 L CB 0.603 42.703 42.059 0.069 0.000 1.159 165 L HN 0.063 nan 8.230 nan 0.000 0.442 166 V N 6.322 126.294 119.914 0.097 0.000 2.465 166 V HA 0.379 4.499 4.120 -0.000 0.000 0.279 166 V C 0.271 176.427 176.094 0.105 0.000 1.045 166 V CA -0.359 61.999 62.300 0.098 0.000 0.938 166 V CB 1.496 33.398 31.823 0.133 0.000 0.986 166 V HN 0.653 nan 8.190 nan 0.000 0.467 167 V N 2.649 122.578 119.914 0.024 0.000 3.158 167 V HA 0.775 4.895 4.120 -0.000 0.000 0.311 167 V C -0.763 175.251 176.094 -0.134 0.000 1.181 167 V CA -1.065 61.206 62.300 -0.048 0.000 1.054 167 V CB 2.389 34.098 31.823 -0.191 0.000 1.085 167 V HN 0.743 nan 8.190 nan 0.000 0.446 168 K N 0.541 120.841 120.400 -0.167 0.000 2.426 168 K HA 0.683 5.003 4.320 -0.000 0.000 0.251 168 K C -2.003 174.400 176.600 -0.329 0.000 0.941 168 K CA -0.427 55.765 56.287 -0.157 0.000 0.808 168 K CB 2.433 34.934 32.500 0.003 0.000 1.265 168 K HN 0.628 nan 8.250 nan 0.000 0.432 169 F N 1.723 121.666 119.950 -0.011 0.000 2.388 169 F HA 0.283 4.810 4.527 -0.000 0.000 0.358 169 F C 0.041 175.826 175.800 -0.025 0.000 1.122 169 F CA -0.666 57.337 58.000 0.003 0.000 1.056 169 F CB 0.951 39.837 39.000 -0.189 0.000 1.155 169 F HN 0.408 nan 8.300 nan 0.000 0.461 170 H N 0.299 119.585 119.070 0.361 0.000 2.519 170 H HA 0.352 4.908 4.556 -0.000 0.000 0.316 170 H C 0.096 175.658 175.328 0.390 0.000 1.065 170 H CA -0.591 55.646 56.048 0.315 0.000 1.264 170 H CB 0.982 30.870 29.762 0.211 0.000 1.413 170 H HN 0.399 nan 8.280 nan 0.000 0.465 171 R N 3.285 124.033 120.500 0.413 0.000 2.522 171 R HA 0.055 4.395 4.340 -0.000 0.000 0.284 171 R C -0.444 175.938 176.300 0.138 0.000 1.032 171 R CA 0.038 56.258 56.100 0.200 0.000 1.049 171 R CB -0.769 29.623 30.300 0.153 0.000 0.956 171 R HN 0.851 nan 8.270 nan 0.000 0.422 172 H N 0.000 118.998 119.070 -0.120 0.000 2.539 172 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 172 H CA 0.000 56.019 56.048 -0.048 0.000 1.023 172 H CB 0.000 29.770 29.762 0.013 0.000 1.292 172 H HN 0.000 nan 8.280 nan 0.000 0.496