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 1a2x_1_A DATA FIRST_RESID 2 DATA SEQUENCE DQQAEARSYL SEEMIAEFKA AFDMFDADGG GDISVKELGT VMRMLGQTPT DATA SEQUENCE KEELDAIIEE VDEDGSGTID FEEFLVMMVR QMKEDAKGKS EEELAECFRI DATA SEQUENCE FDRNADGYID AEELAEIFRA SGEHVTDEEI ESLMKDGDKN NDGRIDFDEF DATA SEQUENCE LKMMEGVQ 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 0.000 176.288 176.300 -0.020 0.000 2.045 2 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 3 Q N 1.770 121.556 119.800 -0.024 0.000 2.362 3 Q HA 0.155 4.521 4.340 0.044 0.000 0.215 3 Q C 0.851 176.826 176.000 -0.041 0.000 0.944 3 Q CA 0.619 56.404 55.803 -0.029 0.000 0.964 3 Q CB -0.206 28.514 28.738 -0.031 0.000 0.998 3 Q HN 0.361 nan 8.270 nan 0.000 0.488 4 Q N 0.639 120.414 119.800 -0.042 0.000 2.084 4 Q HA 0.089 4.456 4.340 0.044 0.000 0.194 4 Q C 2.067 178.031 176.000 -0.060 0.000 0.969 4 Q CA 1.098 56.865 55.803 -0.060 0.000 0.829 4 Q CB -0.624 28.076 28.738 -0.063 0.000 0.904 4 Q HN 0.530 nan 8.270 nan 0.000 0.464 5 A N 1.662 124.455 122.820 -0.044 0.000 2.054 5 A HA -0.311 4.036 4.320 0.044 0.000 0.223 5 A C 2.005 179.576 177.584 -0.023 0.000 1.169 5 A CA 2.096 54.112 52.037 -0.034 0.000 0.655 5 A CB -0.564 18.424 19.000 -0.021 0.000 0.812 5 A HN 0.458 nan 8.150 nan 0.000 0.462 6 E N -0.136 120.051 120.200 -0.020 0.000 2.015 6 E HA -0.032 4.345 4.350 0.044 0.000 0.191 6 E C 2.146 178.751 176.600 0.008 0.000 0.991 6 E CA 1.545 57.944 56.400 -0.001 0.000 0.802 6 E CB -0.488 29.204 29.700 -0.013 0.000 0.759 6 E HN 0.486 nan 8.360 nan 0.000 0.447 7 A N 0.998 123.795 122.820 -0.039 0.000 1.948 7 A HA -0.244 4.103 4.320 0.044 0.000 0.220 7 A C 2.215 179.782 177.584 -0.029 0.000 1.177 7 A CA 1.725 53.725 52.037 -0.061 0.000 0.636 7 A CB -0.574 18.361 19.000 -0.108 0.000 0.815 7 A HN 0.163 nan 8.150 nan 0.000 0.449 8 R N -0.204 120.265 120.500 -0.052 0.000 2.066 8 R HA -0.114 4.253 4.340 0.044 0.000 0.232 8 R C 2.789 179.075 176.300 -0.023 0.000 1.131 8 R CA 1.688 57.750 56.100 -0.063 0.000 0.955 8 R CB -0.654 29.604 30.300 -0.070 0.000 0.851 8 R HN 0.746 nan 8.270 nan 0.000 0.432 9 S N 0.095 115.797 115.700 0.004 0.000 2.359 9 S HA -0.236 4.261 4.470 0.044 0.000 0.224 9 S C 1.990 176.611 174.600 0.035 0.000 1.035 9 S CA 1.157 59.365 58.200 0.013 0.000 1.018 9 S CB -0.721 62.492 63.200 0.022 0.000 0.876 9 S HN 0.447 nan 8.310 nan 0.000 0.448 10 Y N 2.026 122.288 120.300 -0.063 0.000 2.384 10 Y HA 0.245 4.820 4.550 0.042 0.000 0.289 10 Y C 0.559 176.412 175.900 -0.078 0.000 1.152 10 Y CA 0.582 58.645 58.100 -0.062 0.000 1.258 10 Y CB -0.178 38.247 38.460 -0.058 0.000 0.979 10 Y HN 0.271 nan 8.280 nan 0.000 0.549 11 L N 0.164 121.428 121.223 0.070 0.000 2.322 11 L HA 0.303 4.670 4.340 0.044 0.000 0.279 11 L C 0.773 177.577 176.870 -0.109 0.000 1.036 11 L CA -0.748 54.060 54.840 -0.053 0.000 0.807 11 L CB 1.401 43.368 42.059 -0.154 0.000 1.226 11 L HN -0.033 nan 8.230 nan 0.000 0.433 12 S N 0.675 116.293 115.700 -0.136 0.000 2.617 12 S HA 0.117 4.613 4.470 0.044 0.000 0.255 12 S C 0.781 175.314 174.600 -0.112 0.000 1.318 12 S CA -0.363 57.770 58.200 -0.112 0.000 0.978 12 S CB 0.850 63.990 63.200 -0.101 0.000 0.961 12 S HN 0.697 nan 8.310 nan 0.000 0.582 13 E N 0.716 120.869 120.200 -0.078 0.000 2.076 13 E HA -0.099 4.278 4.350 0.044 0.000 0.190 13 E C 1.971 178.535 176.600 -0.061 0.000 0.979 13 E CA 1.025 57.390 56.400 -0.058 0.000 0.807 13 E CB -0.138 29.540 29.700 -0.037 0.000 0.761 13 E HN 0.770 nan 8.360 nan 0.000 0.454 14 E N 0.345 120.508 120.200 -0.062 0.000 2.274 14 E HA -0.119 4.258 4.350 0.044 0.000 0.194 14 E C 1.921 178.476 176.600 -0.074 0.000 0.996 14 E CA 0.505 56.877 56.400 -0.046 0.000 0.840 14 E CB -0.270 29.411 29.700 -0.032 0.000 0.772 14 E HN 0.298 nan 8.360 nan 0.000 0.491 15 M N 0.465 119.963 119.600 -0.170 0.000 2.115 15 M HA 0.014 4.521 4.480 0.044 0.000 0.261 15 M C 2.356 178.341 176.300 -0.526 0.000 1.079 15 M CA 1.149 56.223 55.300 -0.376 0.000 1.143 15 M CB -0.110 32.185 32.600 -0.508 0.000 1.332 15 M HN -0.015 nan 8.290 nan 0.000 0.421 16 I N 0.183 120.516 120.570 -0.395 0.000 2.423 16 I HA -0.281 3.916 4.170 0.044 0.000 0.254 16 I C 2.439 178.601 176.117 0.074 0.000 1.151 16 I CA 1.127 62.334 61.300 -0.154 0.000 1.421 16 I CB -0.539 37.437 38.000 -0.039 0.000 1.079 16 I HN 0.310 nan 8.210 nan 0.000 0.431 17 A N 0.105 122.935 122.820 0.017 0.000 1.968 17 A HA -0.199 4.148 4.320 0.044 0.000 0.217 17 A C 2.369 180.018 177.584 0.109 0.000 1.169 17 A CA 1.500 53.572 52.037 0.058 0.000 0.638 17 A CB -0.397 18.618 19.000 0.025 0.000 0.812 17 A HN 0.509 nan 8.150 nan 0.000 0.446 18 E N -1.265 119.018 120.200 0.138 0.000 2.122 18 E HA -0.106 4.271 4.350 0.044 0.000 0.190 18 E C 1.566 178.423 176.600 0.428 0.000 0.977 18 E CA 0.583 57.125 56.400 0.237 0.000 0.820 18 E CB -0.212 29.629 29.700 0.235 0.000 0.770 18 E HN 0.431 nan 8.360 nan 0.000 0.462 19 F N 1.979 122.059 119.950 0.216 0.000 2.095 19 F HA -0.147 4.397 4.527 0.029 0.000 0.298 19 F C 2.484 178.534 175.800 0.417 0.000 1.104 19 F CA 1.466 59.684 58.000 0.363 0.000 1.232 19 F CB -1.032 38.182 39.000 0.356 0.000 0.987 19 F HN 0.039 nan 8.300 nan 0.000 0.475 20 K N 0.323 120.994 120.400 0.453 0.000 2.000 20 K HA -0.237 4.110 4.320 0.044 0.000 0.218 20 K C 2.269 178.958 176.600 0.149 0.000 1.053 20 K CA 1.866 58.163 56.287 0.018 0.000 0.946 20 K CB -0.664 31.710 32.500 -0.210 0.000 0.723 20 K HN 0.116 nan 8.250 nan 0.000 0.446 21 A N 0.630 123.542 122.820 0.153 0.000 1.923 21 A HA -0.333 4.013 4.320 0.044 0.000 0.222 21 A C 2.399 180.096 177.584 0.187 0.000 1.258 21 A CA 3.009 55.130 52.037 0.139 0.000 0.670 21 A CB -1.530 17.552 19.000 0.136 0.000 0.834 21 A HN 0.597 nan 8.150 nan 0.000 0.470 22 A N -1.985 120.995 122.820 0.268 0.000 1.873 22 A HA 0.056 4.403 4.320 0.044 0.000 0.215 22 A C 2.064 179.862 177.584 0.357 0.000 1.186 22 A CA 1.605 53.831 52.037 0.316 0.000 0.616 22 A CB -0.719 18.446 19.000 0.276 0.000 0.823 22 A HN 0.645 nan 8.150 nan 0.000 0.442 23 F N 1.160 121.188 119.950 0.131 0.000 2.011 23 F HA -0.253 4.295 4.527 0.036 0.000 0.296 23 F C 1.971 177.803 175.800 0.054 0.000 1.144 23 F CA 2.480 60.481 58.000 0.002 0.000 1.185 23 F CB -0.452 38.548 39.000 -0.001 0.000 0.961 23 F HN 0.260 nan 8.300 nan 0.000 0.485 24 D N -0.090 120.505 120.400 0.324 0.000 2.191 24 D HA -0.284 4.382 4.640 0.044 0.000 0.195 24 D C 2.385 178.720 176.300 0.058 0.000 1.003 24 D CA 1.515 55.609 54.000 0.157 0.000 0.867 24 D CB -0.413 40.425 40.800 0.064 0.000 0.926 24 D HN 0.326 nan 8.370 nan 0.000 0.450 25 M N -0.888 118.747 119.600 0.059 0.000 2.106 25 M HA -0.203 4.304 4.480 0.044 0.000 0.259 25 M C 0.653 176.722 176.300 -0.384 0.000 1.068 25 M CA 1.367 56.578 55.300 -0.148 0.000 1.100 25 M CB -0.108 32.412 32.600 -0.133 0.000 1.351 25 M HN -0.015 nan 8.290 nan 0.000 0.404 26 F N -0.653 119.213 119.950 -0.141 0.000 2.713 26 F HA 0.160 4.705 4.527 0.030 0.000 0.294 26 F C 0.164 175.847 175.800 -0.196 0.000 1.152 26 F CA -0.578 57.315 58.000 -0.179 0.000 1.385 26 F CB -0.262 38.592 39.000 -0.242 0.000 0.981 26 F HN -0.057 nan 8.300 nan 0.000 0.514 27 D N 0.523 120.899 120.400 -0.039 0.000 2.458 27 D HA 0.459 5.126 4.640 0.044 0.000 0.258 27 D C 0.863 177.147 176.300 -0.027 0.000 1.134 27 D CA -0.061 53.924 54.000 -0.026 0.000 0.915 27 D CB 1.149 41.974 40.800 0.042 0.000 1.028 27 D HN 0.160 nan 8.370 nan 0.000 0.508 28 A N 3.499 126.298 122.820 -0.035 0.000 1.903 28 A HA -0.079 4.267 4.320 0.044 0.000 0.213 28 A C 1.719 179.294 177.584 -0.015 0.000 1.185 28 A CA 0.999 53.015 52.037 -0.035 0.000 0.628 28 A CB -0.228 18.748 19.000 -0.040 0.000 0.830 28 A HN 0.634 nan 8.150 nan 0.000 0.446 29 D N -0.428 119.967 120.400 -0.007 0.000 2.280 29 D HA -0.102 4.564 4.640 0.044 0.000 0.206 29 D C 1.334 177.642 176.300 0.013 0.000 0.988 29 D CA 1.308 55.310 54.000 0.004 0.000 0.886 29 D CB -0.869 39.938 40.800 0.011 0.000 0.914 29 D HN 0.894 nan 8.370 nan 0.000 0.473 30 G N 0.486 109.297 108.800 0.017 0.000 2.203 30 G HA2 -0.241 3.746 3.960 0.044 0.000 0.263 30 G HA3 -0.241 3.746 3.960 0.044 0.000 0.263 30 G C 0.819 175.742 174.900 0.039 0.000 1.012 30 G CA 0.461 45.575 45.100 0.024 0.000 0.749 30 G HN 0.761 nan 8.290 nan 0.000 0.512 31 G N -0.564 108.268 108.800 0.054 0.000 3.707 31 G HA2 0.571 4.558 3.960 0.044 0.000 0.286 31 G HA3 0.571 4.558 3.960 0.044 0.000 0.286 31 G C 1.324 176.287 174.900 0.105 0.000 1.112 31 G CA 1.038 46.177 45.100 0.065 0.000 0.861 31 G HN 1.834 nan 8.290 nan 0.000 0.534 32 G N 0.167 109.049 108.800 0.138 0.000 2.305 32 G HA2 -0.225 3.762 3.960 0.044 0.000 0.287 32 G HA3 -0.225 3.762 3.960 0.044 0.000 0.287 32 G C -0.382 174.739 174.900 0.369 0.000 1.036 32 G CA 0.468 45.703 45.100 0.225 0.000 0.887 32 G HN 0.544 nan 8.290 nan 0.000 0.505 33 D N -0.565 120.009 120.400 0.289 0.000 2.819 33 D HA 0.716 5.383 4.640 0.044 0.000 0.232 33 D C 0.234 176.531 176.300 -0.005 0.000 1.160 33 D CA -0.249 53.868 54.000 0.196 0.000 0.858 33 D CB 1.778 42.643 40.800 0.109 0.000 1.610 33 D HN 0.720 nan 8.370 nan 0.000 0.481 34 I N -1.108 119.377 120.570 -0.142 0.000 2.969 34 I HA 0.625 4.822 4.170 0.044 0.000 0.307 34 I C -0.605 175.413 176.117 -0.165 0.000 1.149 34 I CA -0.841 60.302 61.300 -0.261 0.000 1.008 34 I CB 2.184 39.822 38.000 -0.604 0.000 1.232 34 I HN 0.276 nan 8.210 nan 0.000 0.435 35 S N 3.248 118.870 115.700 -0.129 0.000 2.548 35 S HA 0.206 4.703 4.470 0.044 0.000 0.277 35 S C 1.252 175.786 174.600 -0.109 0.000 1.315 35 S CA -0.172 57.976 58.200 -0.087 0.000 1.050 35 S CB 1.359 64.525 63.200 -0.057 0.000 0.918 35 S HN 0.970 nan 8.310 nan 0.000 0.497 36 V N 2.566 122.436 119.914 -0.074 0.000 2.828 36 V HA -0.046 4.100 4.120 0.044 0.000 0.260 36 V C 1.847 177.895 176.094 -0.078 0.000 1.101 36 V CA 1.663 63.921 62.300 -0.070 0.000 1.123 36 V CB -1.165 30.636 31.823 -0.036 0.000 0.704 36 V HN 0.840 nan 8.190 nan 0.000 0.493 37 K N -0.169 120.188 120.400 -0.072 0.000 2.487 37 K HA 0.085 4.432 4.320 0.044 0.000 0.192 37 K C 1.689 178.232 176.600 -0.094 0.000 1.027 37 K CA 0.421 56.668 56.287 -0.066 0.000 1.054 37 K CB 0.095 32.569 32.500 -0.043 0.000 0.824 37 K HN 0.415 nan 8.250 nan 0.000 0.510 38 E N -0.209 119.904 120.200 -0.145 0.000 2.490 38 E HA 0.148 4.524 4.350 0.044 0.000 0.209 38 E C 1.113 177.506 176.600 -0.346 0.000 0.971 38 E CA -0.089 56.170 56.400 -0.235 0.000 0.988 38 E CB 0.233 29.795 29.700 -0.229 0.000 1.029 38 E HN 0.097 nan 8.360 nan 0.000 0.496 39 L N 0.130 121.198 121.223 -0.258 0.000 1.933 39 L HA -0.198 4.169 4.340 0.044 0.000 0.220 39 L C 2.068 178.826 176.870 -0.187 0.000 1.078 39 L CA 2.142 56.845 54.840 -0.228 0.000 0.773 39 L CB -1.004 40.989 42.059 -0.109 0.000 0.890 39 L HN 0.383 nan 8.230 nan 0.000 0.434 40 G N -1.162 107.564 108.800 -0.123 0.000 2.703 40 G HA2 -0.504 3.483 3.960 0.044 0.000 0.222 40 G HA3 -0.504 3.483 3.960 0.044 0.000 0.222 40 G C 1.561 176.381 174.900 -0.134 0.000 1.183 40 G CA 2.026 47.067 45.100 -0.097 0.000 0.775 40 G HN 0.524 nan 8.290 nan 0.000 0.615 41 T N -0.635 113.803 114.554 -0.193 0.000 2.788 41 T HA -0.073 4.304 4.350 0.044 0.000 0.268 41 T C 2.386 176.895 174.700 -0.319 0.000 1.044 41 T CA 1.974 63.942 62.100 -0.221 0.000 1.139 41 T CB -0.316 68.430 68.868 -0.203 0.000 0.867 41 T HN 0.058 nan 8.240 nan 0.000 0.454 42 V N 1.550 121.160 119.914 -0.508 0.000 2.407 42 V HA -0.094 4.053 4.120 0.044 0.000 0.248 42 V C 2.793 178.797 176.094 -0.150 0.000 1.055 42 V CA 2.094 64.099 62.300 -0.492 0.000 1.049 42 V CB -0.615 30.808 31.823 -0.666 0.000 0.662 42 V HN 0.550 nan 8.190 nan 0.000 0.455 43 M N -0.868 118.683 119.600 -0.082 0.000 2.374 43 M HA -0.105 4.402 4.480 0.044 0.000 0.264 43 M C 2.312 178.587 176.300 -0.042 0.000 1.067 43 M CA 1.272 56.570 55.300 -0.004 0.000 1.103 43 M CB -0.347 32.258 32.600 0.010 0.000 1.402 43 M HN 0.266 nan 8.290 nan 0.000 0.444 44 R N 0.251 120.716 120.500 -0.058 0.000 2.090 44 R HA 0.060 4.427 4.340 0.044 0.000 0.228 44 R C 1.871 178.163 176.300 -0.014 0.000 1.110 44 R CA 1.147 57.226 56.100 -0.035 0.000 0.973 44 R CB -0.791 29.486 30.300 -0.037 0.000 0.869 44 R HN 0.477 nan 8.270 nan 0.000 0.440 45 M N 0.618 120.210 119.600 -0.013 0.000 2.213 45 M HA -0.074 4.433 4.480 0.044 0.000 0.263 45 M C 0.899 177.225 176.300 0.043 0.000 1.062 45 M CA 1.375 56.695 55.300 0.033 0.000 1.105 45 M CB -0.125 32.514 32.600 0.065 0.000 1.385 45 M HN -0.053 nan 8.290 nan 0.000 0.417 46 L N -0.088 121.140 121.223 0.008 0.000 3.084 46 L HA 0.368 4.734 4.340 0.044 0.000 0.238 46 L C 1.177 178.042 176.870 -0.009 0.000 1.327 46 L CA -0.283 54.556 54.840 -0.002 0.000 1.094 46 L CB -0.418 41.536 42.059 -0.174 0.000 1.477 46 L HN 0.525 nan 8.230 nan 0.000 0.514 47 G N -0.844 107.966 108.800 0.017 0.000 2.412 47 G HA2 -0.293 3.693 3.960 0.044 0.000 0.252 47 G HA3 -0.293 3.693 3.960 0.044 0.000 0.252 47 G C 0.532 175.433 174.900 0.001 0.000 1.038 47 G CA 0.003 45.114 45.100 0.019 0.000 0.628 47 G HN 0.422 nan 8.290 nan 0.000 0.531 48 Q N 1.128 120.914 119.800 -0.024 0.000 2.352 48 Q HA 0.485 4.852 4.340 0.044 0.000 0.260 48 Q C 0.658 176.647 176.000 -0.019 0.000 0.976 48 Q CA 1.072 56.859 55.803 -0.025 0.000 0.881 48 Q CB 0.986 29.695 28.738 -0.048 0.000 1.235 48 Q HN 0.838 nan 8.270 nan 0.000 0.419 49 T N -1.351 113.195 114.554 -0.014 0.000 3.542 49 T HA 0.393 4.770 4.350 0.044 0.000 0.276 49 T C -2.341 172.351 174.700 -0.012 0.000 1.412 49 T CA -1.453 60.640 62.100 -0.012 0.000 1.664 49 T CB 0.510 69.374 68.868 -0.006 0.000 0.863 49 T HN 0.290 nan 8.240 nan 0.000 0.661 50 P HA 0.302 nan 4.420 nan 0.000 0.277 50 P C 0.384 177.676 177.300 -0.014 0.000 1.240 50 P CA -0.083 63.008 63.100 -0.014 0.000 0.798 50 P CB 0.959 32.649 31.700 -0.016 0.000 0.979 51 T N -1.489 113.057 114.554 -0.012 0.000 2.899 51 T HA 0.135 4.512 4.350 0.044 0.000 0.295 51 T C 1.244 175.936 174.700 -0.013 0.000 1.033 51 T CA -0.509 61.584 62.100 -0.011 0.000 1.084 51 T CB 0.869 69.732 68.868 -0.009 0.000 0.979 51 T HN 0.248 nan 8.240 nan 0.000 0.532 52 K N 1.005 121.397 120.400 -0.013 0.000 2.173 52 K HA -0.205 4.142 4.320 0.044 0.000 0.207 52 K C 2.054 178.646 176.600 -0.013 0.000 1.046 52 K CA 2.084 58.362 56.287 -0.015 0.000 0.929 52 K CB -0.536 31.956 32.500 -0.014 0.000 0.720 52 K HN 0.878 nan 8.250 nan 0.000 0.453 53 E N -0.209 119.985 120.200 -0.011 0.000 2.152 53 E HA -0.138 4.239 4.350 0.044 0.000 0.192 53 E C 1.548 178.142 176.600 -0.010 0.000 0.983 53 E CA 0.992 57.386 56.400 -0.010 0.000 0.818 53 E CB 0.073 29.768 29.700 -0.008 0.000 0.758 53 E HN 0.456 nan 8.360 nan 0.000 0.467 54 E N -0.041 120.152 120.200 -0.011 0.000 2.112 54 E HA -0.144 4.233 4.350 0.044 0.000 0.190 54 E C 1.969 178.562 176.600 -0.011 0.000 0.979 54 E CA 0.439 56.832 56.400 -0.011 0.000 0.814 54 E CB 0.050 29.742 29.700 -0.012 0.000 0.762 54 E HN 0.167 nan 8.360 nan 0.000 0.460 55 L N 1.386 122.601 121.223 -0.012 0.000 2.141 55 L HA -0.157 4.210 4.340 0.044 0.000 0.209 55 L C 1.400 178.264 176.870 -0.011 0.000 1.094 55 L CA 1.730 56.563 54.840 -0.013 0.000 0.763 55 L CB -0.129 41.918 42.059 -0.020 0.000 0.908 55 L HN -0.014 nan 8.230 nan 0.000 0.437 56 D N -0.333 120.061 120.400 -0.011 0.000 2.123 56 D HA -0.077 4.590 4.640 0.044 0.000 0.200 56 D C 2.212 178.508 176.300 -0.007 0.000 0.976 56 D CA 1.334 55.328 54.000 -0.010 0.000 0.831 56 D CB -0.048 40.746 40.800 -0.010 0.000 0.974 56 D HN 0.452 nan 8.370 nan 0.000 0.469 57 A N 1.063 123.879 122.820 -0.007 0.000 1.865 57 A HA -0.190 4.157 4.320 0.044 0.000 0.217 57 A C 2.388 179.969 177.584 -0.004 0.000 1.191 57 A CA 1.175 53.208 52.037 -0.007 0.000 0.623 57 A CB -0.895 18.100 19.000 -0.009 0.000 0.826 57 A HN 0.194 nan 8.150 nan 0.000 0.444 58 I N 0.173 120.741 120.570 -0.003 0.000 2.118 58 I HA -0.299 3.897 4.170 0.044 0.000 0.241 58 I C 2.256 178.379 176.117 0.010 0.000 1.070 58 I CA 1.341 62.642 61.300 0.003 0.000 1.327 58 I CB -0.365 37.640 38.000 0.008 0.000 1.034 58 I HN 0.299 nan 8.210 nan 0.000 0.405 59 I N 0.244 120.817 120.570 0.006 0.000 2.248 59 I HA -0.285 3.911 4.170 0.044 0.000 0.248 59 I C 2.562 178.683 176.117 0.006 0.000 1.107 59 I CA 1.591 62.895 61.300 0.006 0.000 1.373 59 I CB -1.203 36.794 38.000 -0.004 0.000 1.055 59 I HN 0.375 nan 8.210 nan 0.000 0.418 60 E N 0.773 120.975 120.200 0.002 0.000 2.106 60 E HA -0.223 4.153 4.350 0.044 0.000 0.192 60 E C 1.941 178.543 176.600 0.003 0.000 0.984 60 E CA 1.141 57.542 56.400 0.001 0.000 0.806 60 E CB 0.102 29.801 29.700 -0.002 0.000 0.750 60 E HN 0.487 nan 8.360 nan 0.000 0.458 61 E N 0.122 120.324 120.200 0.003 0.000 2.001 61 E HA -0.106 4.270 4.350 0.044 0.000 0.193 61 E C 2.147 178.752 176.600 0.010 0.000 0.994 61 E CA 1.595 57.996 56.400 0.003 0.000 0.815 61 E CB -0.514 29.185 29.700 -0.002 0.000 0.770 61 E HN -0.012 nan 8.360 nan 0.000 0.453 62 V N 0.810 120.735 119.914 0.018 0.000 2.214 62 V HA -0.240 3.907 4.120 0.044 0.000 0.247 62 V C 1.027 177.138 176.094 0.029 0.000 1.051 62 V CA 2.153 64.472 62.300 0.031 0.000 1.003 62 V CB -0.646 31.209 31.823 0.055 0.000 0.635 62 V HN 0.373 nan 8.190 nan 0.000 0.447 63 D N -0.783 119.633 120.400 0.028 0.000 2.483 63 D HA 0.135 4.801 4.640 0.044 0.000 0.220 63 D C 1.091 177.399 176.300 0.014 0.000 1.173 63 D CA 0.225 54.238 54.000 0.022 0.000 0.964 63 D CB 0.669 41.481 40.800 0.020 0.000 1.046 63 D HN 0.384 nan 8.370 nan 0.000 0.517 64 E N 1.176 121.383 120.200 0.013 0.000 2.075 64 E HA -0.099 4.277 4.350 0.044 0.000 0.190 64 E C 1.484 178.089 176.600 0.007 0.000 0.969 64 E CA 0.441 56.845 56.400 0.008 0.000 0.815 64 E CB 0.278 29.982 29.700 0.007 0.000 0.776 64 E HN 0.557 nan 8.360 nan 0.000 0.457 65 D N -0.042 120.364 120.400 0.009 0.000 2.218 65 D HA -0.104 4.563 4.640 0.044 0.000 0.204 65 D C 0.946 177.251 176.300 0.008 0.000 0.976 65 D CA 1.209 55.214 54.000 0.009 0.000 0.853 65 D CB -0.044 40.763 40.800 0.011 0.000 0.939 65 D HN 0.241 nan 8.370 nan 0.000 0.481 66 G N 0.591 109.397 108.800 0.009 0.000 2.452 66 G HA2 -0.230 3.757 3.960 0.044 0.000 0.275 66 G HA3 -0.230 3.757 3.960 0.044 0.000 0.275 66 G C 0.616 175.520 174.900 0.007 0.000 1.131 66 G CA 0.571 45.675 45.100 0.007 0.000 1.031 66 G HN 0.579 nan 8.290 nan 0.000 0.511 67 S N -1.082 114.624 115.700 0.010 0.000 2.517 67 S HA 0.459 4.955 4.470 0.044 0.000 0.214 67 S C 2.065 176.668 174.600 0.006 0.000 0.991 67 S CA 1.096 59.302 58.200 0.010 0.000 0.906 67 S CB 0.741 63.950 63.200 0.015 0.000 0.789 67 S HN 2.400 nan 8.310 nan 0.000 0.513 68 G N 1.091 109.893 108.800 0.003 0.000 2.157 68 G HA2 -0.178 3.809 3.960 0.044 0.000 0.239 68 G HA3 -0.178 3.809 3.960 0.044 0.000 0.239 68 G C 0.155 175.049 174.900 -0.009 0.000 0.982 68 G CA 0.319 45.416 45.100 -0.005 0.000 0.650 68 G HN 1.332 nan 8.290 nan 0.000 0.527 69 T N -1.778 112.779 114.554 0.004 0.000 2.841 69 T HA 0.807 5.184 4.350 0.044 0.000 0.296 69 T C -0.489 174.236 174.700 0.043 0.000 1.166 69 T CA -0.338 61.767 62.100 0.007 0.000 1.007 69 T CB 2.750 71.628 68.868 0.016 0.000 1.253 69 T HN 1.641 nan 8.240 nan 0.000 0.511 70 I N -1.340 119.276 120.570 0.076 0.000 2.827 70 I HA 0.722 4.918 4.170 0.044 0.000 0.298 70 I C -1.199 175.116 176.117 0.329 0.000 1.235 70 I CA -1.214 60.182 61.300 0.161 0.000 1.021 70 I CB 2.151 40.252 38.000 0.170 0.000 1.259 70 I HN 0.838 nan 8.210 nan 0.000 0.427 71 D N 3.409 123.996 120.400 0.313 0.000 2.451 71 D HA 0.214 4.880 4.640 0.044 0.000 0.259 71 D C 0.558 177.044 176.300 0.311 0.000 1.201 71 D CA -0.500 53.711 54.000 0.352 0.000 1.028 71 D CB 0.690 41.596 40.800 0.177 0.000 1.095 71 D HN 0.570 nan 8.370 nan 0.000 0.539 72 F N 0.037 119.815 119.950 -0.287 0.000 2.259 72 F HA -0.005 4.550 4.527 0.046 0.000 0.298 72 F C 1.866 177.590 175.800 -0.126 0.000 1.088 72 F CA 1.080 58.704 58.000 -0.628 0.000 1.358 72 F CB -0.137 38.393 39.000 -0.783 0.000 1.040 72 F HN 0.235 nan 8.300 nan 0.000 0.505 73 E N 0.453 120.503 120.200 -0.250 0.000 2.152 73 E HA -0.162 4.215 4.350 0.044 0.000 0.192 73 E C 2.022 178.543 176.600 -0.132 0.000 0.983 73 E CA 1.130 57.367 56.400 -0.272 0.000 0.818 73 E CB -0.382 29.242 29.700 -0.126 0.000 0.758 73 E HN 0.614 nan 8.360 nan 0.000 0.467 74 E N 0.036 120.235 120.200 -0.001 0.000 2.072 74 E HA -0.108 4.269 4.350 0.044 0.000 0.190 74 E C 1.817 178.504 176.600 0.145 0.000 0.982 74 E CA 0.335 56.777 56.400 0.070 0.000 0.803 74 E CB -0.170 29.604 29.700 0.124 0.000 0.755 74 E HN 0.093 nan 8.360 nan 0.000 0.453 75 F N 2.053 122.026 119.950 0.039 0.000 2.095 75 F HA -0.213 4.335 4.527 0.035 0.000 0.298 75 F C 1.807 177.615 175.800 0.014 0.000 1.104 75 F CA 1.326 59.396 58.000 0.117 0.000 1.232 75 F CB -0.542 38.649 39.000 0.319 0.000 0.987 75 F HN -0.074 nan 8.300 nan 0.000 0.475 76 L N -0.595 120.530 121.223 -0.164 0.000 1.932 76 L HA -0.290 4.077 4.340 0.044 0.000 0.217 76 L C 2.444 179.212 176.870 -0.171 0.000 1.077 76 L CA 1.775 56.467 54.840 -0.247 0.000 0.765 76 L CB -1.422 40.430 42.059 -0.345 0.000 0.888 76 L HN -0.055 nan 8.230 nan 0.000 0.433 77 V N 0.263 120.096 119.914 -0.136 0.000 2.311 77 V HA -0.388 3.759 4.120 0.044 0.000 0.256 77 V C 2.470 178.501 176.094 -0.104 0.000 1.077 77 V CA 2.795 65.031 62.300 -0.108 0.000 1.067 77 V CB -0.775 31.004 31.823 -0.074 0.000 0.659 77 V HN 0.685 nan 8.190 nan 0.000 0.451 78 M N -0.876 118.678 119.600 -0.077 0.000 2.160 78 M HA -0.006 4.501 4.480 0.044 0.000 0.264 78 M C 2.049 178.281 176.300 -0.113 0.000 1.073 78 M CA 2.205 57.467 55.300 -0.063 0.000 1.142 78 M CB -0.892 31.715 32.600 0.013 0.000 1.358 78 M HN 0.181 nan 8.290 nan 0.000 0.422 79 M N 0.974 120.452 119.600 -0.203 0.000 2.089 79 M HA -0.139 4.368 4.480 0.044 0.000 0.257 79 M C 1.943 178.165 176.300 -0.130 0.000 1.071 79 M CA 1.870 57.011 55.300 -0.265 0.000 1.096 79 M CB -0.704 31.568 32.600 -0.546 0.000 1.330 79 M HN 0.259 nan 8.290 nan 0.000 0.403 80 V N -0.329 119.513 119.914 -0.121 0.000 2.343 80 V HA -0.282 3.865 4.120 0.044 0.000 0.247 80 V C 2.406 178.358 176.094 -0.236 0.000 1.051 80 V CA 2.257 64.454 62.300 -0.171 0.000 1.036 80 V CB -0.944 30.727 31.823 -0.254 0.000 0.654 80 V HN 0.573 nan 8.190 nan 0.000 0.451 81 R N -0.051 120.333 120.500 -0.193 0.000 2.073 81 R HA -0.189 4.178 4.340 0.044 0.000 0.234 81 R C 2.393 178.624 176.300 -0.115 0.000 1.134 81 R CA 1.849 57.851 56.100 -0.164 0.000 0.952 81 R CB -0.520 29.710 30.300 -0.117 0.000 0.850 81 R HN 0.494 nan 8.270 nan 0.000 0.433 82 Q N 0.370 120.116 119.800 -0.091 0.000 2.002 82 Q HA -0.219 4.148 4.340 0.044 0.000 0.204 82 Q C 2.176 178.147 176.000 -0.050 0.000 0.988 82 Q CA 2.379 58.145 55.803 -0.062 0.000 0.843 82 Q CB -0.173 28.531 28.738 -0.057 0.000 0.908 82 Q HN 0.482 nan 8.270 nan 0.000 0.420 83 M N 0.420 119.994 119.600 -0.044 0.000 2.103 83 M HA -0.280 4.227 4.480 0.044 0.000 0.255 83 M C 2.378 178.678 176.300 -0.001 0.000 1.074 83 M CA 1.868 57.169 55.300 0.001 0.000 1.090 83 M CB -0.417 32.215 32.600 0.054 0.000 1.325 83 M HN 0.092 nan 8.290 nan 0.000 0.403 84 K N 0.377 120.750 120.400 -0.046 0.000 1.985 84 K HA -0.215 4.132 4.320 0.044 0.000 0.210 84 K C 1.734 178.316 176.600 -0.030 0.000 1.047 84 K CA 1.848 58.111 56.287 -0.040 0.000 0.932 84 K CB -0.123 32.302 32.500 -0.124 0.000 0.716 84 K HN 0.139 nan 8.250 nan 0.000 0.439 85 E N 1.429 121.602 120.200 -0.044 0.000 2.048 85 E HA -0.201 4.176 4.350 0.044 0.000 0.202 85 E C 1.757 178.346 176.600 -0.018 0.000 1.021 85 E CA 1.613 57.994 56.400 -0.032 0.000 0.825 85 E CB -0.589 29.089 29.700 -0.035 0.000 0.756 85 E HN 0.323 nan 8.360 nan 0.000 0.454 86 D N -0.004 120.387 120.400 -0.015 0.000 2.354 86 D HA -0.048 4.619 4.640 0.044 0.000 0.216 86 D C -0.088 176.212 176.300 0.000 0.000 0.970 86 D CA 0.709 54.705 54.000 -0.007 0.000 0.905 86 D CB -0.361 40.436 40.800 -0.005 0.000 0.903 86 D HN 0.178 nan 8.370 nan 0.000 0.508 87 A N 0.846 123.668 122.820 0.002 0.000 2.555 87 A HA 0.056 4.402 4.320 0.044 0.000 0.233 87 A C 0.745 178.331 177.584 0.004 0.000 1.060 87 A CA 0.478 52.520 52.037 0.008 0.000 0.759 87 A CB 0.097 19.103 19.000 0.011 0.000 0.995 87 A HN 0.306 nan 8.150 nan 0.000 0.506 88 K N 2.304 122.707 120.400 0.006 0.000 3.257 88 K HA 0.386 4.732 4.320 0.044 0.000 0.196 88 K C 0.385 176.988 176.600 0.005 0.000 1.089 88 K CA 0.028 56.318 56.287 0.005 0.000 0.959 88 K CB 0.172 32.676 32.500 0.007 0.000 0.719 88 K HN 0.700 nan 8.250 nan 0.000 0.446 89 G N 0.923 109.723 108.800 0.000 0.000 2.543 89 G HA2 0.247 4.234 3.960 0.044 0.000 0.267 89 G HA3 0.247 4.234 3.960 0.044 0.000 0.267 89 G C -0.492 174.409 174.900 0.001 0.000 1.406 89 G CA -0.713 44.386 45.100 -0.002 0.000 1.048 89 G HN 0.041 nan 8.290 nan 0.000 0.548 90 K N 0.049 120.450 120.400 0.001 0.000 2.276 90 K HA 0.197 4.544 4.320 0.044 0.000 0.259 90 K C 1.046 177.654 176.600 0.014 0.000 1.001 90 K CA -0.030 56.265 56.287 0.015 0.000 0.927 90 K CB 1.113 33.631 32.500 0.029 0.000 0.969 90 K HN 0.599 nan 8.250 nan 0.000 0.490 91 S N 0.395 116.111 115.700 0.027 0.000 2.640 91 S HA 0.069 4.566 4.470 0.044 0.000 0.262 91 S C 1.155 175.790 174.600 0.059 0.000 1.232 91 S CA -0.394 57.824 58.200 0.030 0.000 0.988 91 S CB 0.602 63.821 63.200 0.031 0.000 1.034 91 S HN 0.511 nan 8.310 nan 0.000 0.569 92 E N 0.445 120.687 120.200 0.071 0.000 2.047 92 E HA -0.076 4.301 4.350 0.044 0.000 0.191 92 E C 2.037 178.763 176.600 0.210 0.000 0.987 92 E CA 1.254 57.744 56.400 0.150 0.000 0.799 92 E CB -0.330 29.447 29.700 0.129 0.000 0.752 92 E HN 0.714 nan 8.360 nan 0.000 0.449 93 E N 0.698 120.969 120.200 0.118 0.000 2.021 93 E HA -0.261 4.116 4.350 0.044 0.000 0.200 93 E C 1.880 178.528 176.600 0.079 0.000 1.015 93 E CA 1.846 58.294 56.400 0.080 0.000 0.824 93 E CB -0.088 29.639 29.700 0.044 0.000 0.762 93 E HN 0.492 nan 8.360 nan 0.000 0.454 94 E N 0.350 120.594 120.200 0.073 0.000 2.153 94 E HA -0.166 4.211 4.350 0.044 0.000 0.194 94 E C 2.490 179.157 176.600 0.111 0.000 0.988 94 E CA 0.731 57.170 56.400 0.065 0.000 0.811 94 E CB -0.430 29.299 29.700 0.048 0.000 0.746 94 E HN 0.310 nan 8.360 nan 0.000 0.466 95 L N 0.684 122.014 121.223 0.179 0.000 2.217 95 L HA -0.040 4.327 4.340 0.044 0.000 0.211 95 L C 2.595 179.761 176.870 0.493 0.000 1.107 95 L CA 0.818 55.845 54.840 0.312 0.000 0.783 95 L CB -0.365 41.840 42.059 0.243 0.000 0.919 95 L HN 0.228 nan 8.230 nan 0.000 0.442 96 A N -0.690 122.337 122.820 0.345 0.000 2.014 96 A HA -0.132 4.215 4.320 0.044 0.000 0.218 96 A C 2.120 179.693 177.584 -0.017 0.000 1.163 96 A CA 0.938 52.981 52.037 0.010 0.000 0.652 96 A CB -0.178 18.609 19.000 -0.356 0.000 0.808 96 A HN 0.306 nan 8.150 nan 0.000 0.449 97 E N -0.604 119.598 120.200 0.002 0.000 2.208 97 E HA -0.118 4.258 4.350 0.044 0.000 0.193 97 E C 1.967 178.485 176.600 -0.137 0.000 0.988 97 E CA 0.935 57.298 56.400 -0.062 0.000 0.828 97 E CB -0.289 29.384 29.700 -0.045 0.000 0.763 97 E HN 0.658 nan 8.360 nan 0.000 0.478 98 C N 0.361 119.592 119.300 -0.116 0.000 2.457 98 C HA -0.068 4.418 4.460 0.044 0.000 0.278 98 C C 2.406 176.948 174.990 -0.748 0.000 1.309 98 C CA -0.015 58.744 59.018 -0.432 0.000 1.735 98 C CB -1.158 26.482 27.740 -0.166 0.000 1.992 98 C HN 0.368 nan 8.230 nan 0.000 0.493 99 F N 2.909 122.578 119.950 -0.469 0.000 2.069 99 F HA -0.222 4.331 4.527 0.044 0.000 0.298 99 F C 2.556 178.149 175.800 -0.345 0.000 1.113 99 F CA 2.231 59.920 58.000 -0.518 0.000 1.214 99 F CB -0.417 38.390 39.000 -0.322 0.000 0.978 99 F HN 0.224 nan 8.300 nan 0.000 0.474 100 R N -0.004 120.370 120.500 -0.209 0.000 2.193 100 R HA -0.108 4.259 4.340 0.044 0.000 0.229 100 R C 1.871 178.025 176.300 -0.243 0.000 1.110 100 R CA 1.541 57.509 56.100 -0.219 0.000 0.988 100 R CB -0.846 29.378 30.300 -0.125 0.000 0.871 100 R HN 0.298 nan 8.270 nan 0.000 0.458 101 I N 0.366 120.746 120.570 -0.317 0.000 2.406 101 I HA -0.100 4.097 4.170 0.044 0.000 0.249 101 I C 1.475 177.515 176.117 -0.127 0.000 1.122 101 I CA 1.095 62.243 61.300 -0.253 0.000 1.431 101 I CB -0.581 37.206 38.000 -0.355 0.000 1.087 101 I HN 0.085 nan 8.210 nan 0.000 0.424 102 F N 0.663 120.437 119.950 -0.293 0.000 2.367 102 F HA -0.011 4.543 4.527 0.045 0.000 0.298 102 F C 1.121 176.683 175.800 -0.397 0.000 1.094 102 F CA -0.024 57.766 58.000 -0.350 0.000 1.409 102 F CB -0.840 37.883 39.000 -0.462 0.000 1.064 102 F HN 0.002 nan 8.300 nan 0.000 0.528 103 D N 0.509 120.716 120.400 -0.322 0.000 2.441 103 D HA 0.119 4.786 4.640 0.044 0.000 0.221 103 D C 1.435 177.638 176.300 -0.162 0.000 1.156 103 D CA 0.028 53.839 54.000 -0.315 0.000 0.896 103 D CB 0.530 41.045 40.800 -0.474 0.000 1.028 103 D HN -0.099 nan 8.370 nan 0.000 0.509 104 R N 2.770 123.210 120.500 -0.100 0.000 2.066 104 R HA -0.104 4.262 4.340 0.044 0.000 0.232 104 R C 1.243 177.512 176.300 -0.050 0.000 1.131 104 R CA 1.060 57.122 56.100 -0.063 0.000 0.955 104 R CB -0.483 29.791 30.300 -0.042 0.000 0.851 104 R HN 0.491 nan 8.270 nan 0.000 0.432 105 N N 0.316 118.992 118.700 -0.040 0.000 2.463 105 N HA 0.045 4.812 4.740 0.044 0.000 0.181 105 N C 0.428 175.928 175.510 -0.017 0.000 1.078 105 N CA 0.792 53.830 53.050 -0.020 0.000 0.902 105 N CB 0.140 38.626 38.487 -0.003 0.000 0.970 105 N HN 0.169 nan 8.380 nan 0.000 0.451 106 A N 0.681 123.478 122.820 -0.037 0.000 2.800 106 A HA -0.175 4.172 4.320 0.044 0.000 0.292 106 A C 0.528 178.116 177.584 0.007 0.000 1.474 106 A CA 0.979 52.996 52.037 -0.033 0.000 0.744 106 A CB -2.152 16.829 19.000 -0.032 0.000 1.044 106 A HN 0.654 nan 8.150 nan 0.000 0.489 107 D N -1.171 119.256 120.400 0.046 0.000 2.339 107 D HA 0.381 5.048 4.640 0.044 0.000 0.217 107 D C 1.453 177.803 176.300 0.084 0.000 1.050 107 D CA 0.929 55.000 54.000 0.119 0.000 0.856 107 D CB -0.372 40.556 40.800 0.213 0.000 0.922 107 D HN 1.862 nan 8.370 nan 0.000 0.518 108 G N -0.788 108.017 108.800 0.009 0.000 2.159 108 G HA2 -0.230 3.757 3.960 0.044 0.000 0.227 108 G HA3 -0.230 3.757 3.960 0.044 0.000 0.227 108 G C -0.343 174.420 174.900 -0.228 0.000 0.986 108 G CA 0.080 45.114 45.100 -0.110 0.000 0.651 108 G HN 0.381 nan 8.290 nan 0.000 0.523 109 Y N -1.215 119.197 120.300 0.188 0.000 2.638 109 Y HA 0.775 5.352 4.550 0.044 0.000 0.339 109 Y C 0.259 176.137 175.900 -0.035 0.000 1.084 109 Y CA -1.358 56.850 58.100 0.180 0.000 1.068 109 Y CB 1.513 40.036 38.460 0.104 0.000 1.294 109 Y HN 0.058 nan 8.280 nan 0.000 0.480 110 I N 2.237 122.914 120.570 0.178 0.000 2.447 110 I HA 0.276 4.473 4.170 0.044 0.000 0.287 110 I C -1.540 174.618 176.117 0.067 0.000 1.023 110 I CA -0.681 60.614 61.300 -0.009 0.000 1.083 110 I CB 1.501 39.456 38.000 -0.076 0.000 1.245 110 I HN 0.645 nan 8.210 nan 0.000 0.434 111 D N 5.031 125.443 120.400 0.020 0.000 2.299 111 D HA 0.526 5.193 4.640 0.044 0.000 0.243 111 D C 0.978 177.279 176.300 0.002 0.000 0.982 111 D CA -0.629 53.379 54.000 0.014 0.000 0.924 111 D CB 1.601 42.397 40.800 -0.008 0.000 1.238 111 D HN 0.481 nan 8.370 nan 0.000 0.484 112 A N 1.637 124.461 122.820 0.006 0.000 1.920 112 A HA -0.402 3.945 4.320 0.044 0.000 0.229 112 A C 1.847 179.436 177.584 0.008 0.000 1.516 112 A CA 2.597 54.639 52.037 0.009 0.000 0.714 112 A CB -1.030 17.971 19.000 0.002 0.000 0.845 112 A HN 0.784 nan 8.150 nan 0.000 0.493 113 E N -0.275 119.925 120.200 -0.001 0.000 2.051 113 E HA -0.231 4.146 4.350 0.044 0.000 0.192 113 E C 1.803 178.397 176.600 -0.010 0.000 0.991 113 E CA 1.463 57.862 56.400 -0.002 0.000 0.799 113 E CB -0.694 29.002 29.700 -0.007 0.000 0.748 113 E HN 0.830 nan 8.360 nan 0.000 0.449 114 E N 0.540 120.725 120.200 -0.025 0.000 2.118 114 E HA -0.132 4.245 4.350 0.044 0.000 0.195 114 E C 2.095 178.645 176.600 -0.084 0.000 0.992 114 E CA 0.368 56.736 56.400 -0.054 0.000 0.804 114 E CB -0.035 29.625 29.700 -0.068 0.000 0.741 114 E HN 0.073 nan 8.360 nan 0.000 0.458 115 L N 0.616 121.806 121.223 -0.055 0.000 1.989 115 L HA -0.177 4.190 4.340 0.044 0.000 0.211 115 L C 2.306 179.226 176.870 0.083 0.000 1.071 115 L CA 2.146 56.971 54.840 -0.027 0.000 0.749 115 L CB -1.235 40.856 42.059 0.054 0.000 0.890 115 L HN 0.103 nan 8.230 nan 0.000 0.431 116 A N -1.271 121.614 122.820 0.108 0.000 2.067 116 A HA -0.177 4.170 4.320 0.044 0.000 0.219 116 A C 2.063 179.711 177.584 0.107 0.000 1.158 116 A CA 1.065 53.203 52.037 0.167 0.000 0.661 116 A CB -0.428 18.627 19.000 0.090 0.000 0.801 116 A HN 0.534 nan 8.150 nan 0.000 0.452 117 E N -0.390 119.821 120.200 0.018 0.000 2.268 117 E HA -0.134 4.243 4.350 0.044 0.000 0.195 117 E C 1.641 178.206 176.600 -0.057 0.000 0.995 117 E CA 0.838 57.230 56.400 -0.013 0.000 0.836 117 E CB -0.197 29.484 29.700 -0.031 0.000 0.763 117 E HN 0.760 nan 8.360 nan 0.000 0.491 118 I N -0.015 120.457 120.570 -0.162 0.000 2.141 118 I HA -0.243 3.954 4.170 0.044 0.000 0.236 118 I C 1.662 177.562 176.117 -0.361 0.000 1.071 118 I CA 1.112 62.182 61.300 -0.383 0.000 1.345 118 I CB -0.300 37.165 38.000 -0.891 0.000 1.066 118 I HN 0.014 nan 8.210 nan 0.000 0.406 119 F N 1.009 120.936 119.950 -0.037 0.000 2.722 119 F HA -0.021 4.534 4.527 0.046 0.000 0.298 119 F C 2.315 178.123 175.800 0.013 0.000 1.175 119 F CA 0.502 58.501 58.000 -0.002 0.000 1.462 119 F CB -0.715 38.285 39.000 -0.000 0.000 1.111 119 F HN -0.049 nan 8.300 nan 0.000 0.592 120 R N 0.345 120.909 120.500 0.107 0.000 2.090 120 R HA -0.016 4.351 4.340 0.044 0.000 0.228 120 R C 2.358 178.689 176.300 0.052 0.000 1.110 120 R CA 1.089 57.234 56.100 0.075 0.000 0.973 120 R CB -0.694 29.631 30.300 0.042 0.000 0.869 120 R HN 0.310 nan 8.270 nan 0.000 0.440 121 A N 1.378 124.214 122.820 0.027 0.000 2.172 121 A HA -0.055 4.292 4.320 0.044 0.000 0.216 121 A C 1.176 178.784 177.584 0.040 0.000 1.154 121 A CA 0.718 52.768 52.037 0.023 0.000 0.701 121 A CB -0.176 18.829 19.000 0.008 0.000 0.789 121 A HN 0.350 nan 8.150 nan 0.000 0.465 122 S N -1.640 114.100 115.700 0.067 0.000 2.617 122 S HA 0.516 5.012 4.470 0.044 0.000 0.283 122 S C 0.866 175.523 174.600 0.095 0.000 1.189 122 S CA 0.003 58.259 58.200 0.093 0.000 1.036 122 S CB 1.548 64.841 63.200 0.154 0.000 1.014 122 S HN 0.509 nan 8.310 nan 0.000 0.522 123 G N 0.902 109.751 108.800 0.083 0.000 3.210 123 G HA2 0.229 4.215 3.960 0.044 0.000 0.220 123 G HA3 0.229 4.215 3.960 0.044 0.000 0.220 123 G C 0.124 175.075 174.900 0.086 0.000 1.200 123 G CA -0.370 44.772 45.100 0.071 0.000 0.834 123 G HN 0.764 nan 8.290 nan 0.000 0.524 124 E N -0.486 119.783 120.200 0.116 0.000 2.232 124 E HA 0.307 4.684 4.350 0.044 0.000 0.265 124 E C -0.968 175.729 176.600 0.161 0.000 1.001 124 E CA -0.796 55.677 56.400 0.122 0.000 0.870 124 E CB 1.419 31.189 29.700 0.116 0.000 1.175 124 E HN 0.318 nan 8.360 nan 0.000 0.407 125 H N 0.872 119.945 119.070 0.005 0.000 2.638 125 H HA 0.316 4.900 4.556 0.047 0.000 0.303 125 H C -1.272 174.019 175.328 -0.062 0.000 1.034 125 H CA -0.860 55.179 56.048 -0.014 0.000 1.225 125 H CB 0.590 30.346 29.762 -0.011 0.000 1.394 125 H HN 0.113 nan 8.280 nan 0.000 0.477 126 V N 5.400 125.343 119.914 0.047 0.000 2.348 126 V HA 0.044 4.191 4.120 0.044 0.000 0.270 126 V C 1.075 177.095 176.094 -0.122 0.000 1.037 126 V CA -0.527 61.664 62.300 -0.182 0.000 0.872 126 V CB 0.901 32.504 31.823 -0.367 0.000 1.002 126 V HN 0.784 nan 8.190 nan 0.000 0.464 127 T N 2.468 116.885 114.554 -0.230 0.000 2.855 127 T HA -0.011 4.366 4.350 0.044 0.000 0.314 127 T C 1.189 175.841 174.700 -0.081 0.000 1.077 127 T CA 0.087 62.101 62.100 -0.143 0.000 1.095 127 T CB 0.652 69.416 68.868 -0.173 0.000 0.987 127 T HN 0.900 nan 8.240 nan 0.000 0.546 128 D N 1.150 121.531 120.400 -0.032 0.000 2.133 128 D HA -0.091 4.576 4.640 0.044 0.000 0.195 128 D C 1.898 178.172 176.300 -0.043 0.000 0.997 128 D CA 1.278 55.264 54.000 -0.024 0.000 0.840 128 D CB 0.062 40.858 40.800 -0.007 0.000 0.947 128 D HN 0.531 nan 8.370 nan 0.000 0.452 129 E N 0.445 120.614 120.200 -0.052 0.000 2.106 129 E HA -0.117 4.260 4.350 0.044 0.000 0.192 129 E C 1.949 178.504 176.600 -0.074 0.000 0.984 129 E CA 0.713 57.081 56.400 -0.054 0.000 0.806 129 E CB -0.154 29.515 29.700 -0.052 0.000 0.750 129 E HN 0.413 nan 8.360 nan 0.000 0.458 130 E N -0.176 119.960 120.200 -0.107 0.000 2.033 130 E HA -0.195 4.181 4.350 0.044 0.000 0.199 130 E C 1.983 178.501 176.600 -0.137 0.000 1.011 130 E CA 1.282 57.595 56.400 -0.144 0.000 0.815 130 E CB -0.150 29.420 29.700 -0.216 0.000 0.755 130 E HN 0.172 nan 8.360 nan 0.000 0.451 131 I N 1.160 121.647 120.570 -0.138 0.000 2.145 131 I HA -0.293 3.904 4.170 0.044 0.000 0.244 131 I C 2.242 178.337 176.117 -0.036 0.000 1.075 131 I CA 1.621 62.872 61.300 -0.083 0.000 1.332 131 I CB -1.081 36.896 38.000 -0.039 0.000 1.033 131 I HN 0.172 nan 8.210 nan 0.000 0.410 132 E N 0.379 120.557 120.200 -0.037 0.000 2.150 132 E HA -0.126 4.251 4.350 0.044 0.000 0.193 132 E C 2.292 178.877 176.600 -0.024 0.000 0.985 132 E CA 1.328 57.714 56.400 -0.023 0.000 0.814 132 E CB 0.079 29.765 29.700 -0.024 0.000 0.752 132 E HN 0.372 nan 8.360 nan 0.000 0.466 133 S N -0.063 115.615 115.700 -0.037 0.000 2.425 133 S HA 0.009 4.506 4.470 0.044 0.000 0.225 133 S C 1.834 176.418 174.600 -0.027 0.000 1.024 133 S CA 0.275 58.454 58.200 -0.036 0.000 0.951 133 S CB -0.002 63.169 63.200 -0.048 0.000 0.796 133 S HN 0.181 nan 8.310 nan 0.000 0.498 134 L N 0.866 122.075 121.223 -0.024 0.000 2.046 134 L HA -0.040 4.326 4.340 0.044 0.000 0.208 134 L C 2.625 179.512 176.870 0.029 0.000 1.077 134 L CA 1.052 55.896 54.840 0.006 0.000 0.747 134 L CB -0.273 41.800 42.059 0.024 0.000 0.896 134 L HN 0.325 nan 8.230 nan 0.000 0.432 135 M N -0.908 118.709 119.600 0.028 0.000 2.200 135 M HA -0.174 4.333 4.480 0.044 0.000 0.265 135 M C 2.254 178.567 176.300 0.022 0.000 1.066 135 M CA 1.342 56.666 55.300 0.040 0.000 1.127 135 M CB -0.429 32.191 32.600 0.034 0.000 1.379 135 M HN 0.036 nan 8.290 nan 0.000 0.420 136 K N 1.594 121.995 120.400 0.002 0.000 2.009 136 K HA -0.197 4.150 4.320 0.044 0.000 0.210 136 K C 1.486 178.076 176.600 -0.017 0.000 1.049 136 K CA 2.292 58.574 56.287 -0.009 0.000 0.929 136 K CB -0.673 31.816 32.500 -0.018 0.000 0.714 136 K HN 0.436 nan 8.250 nan 0.000 0.440 137 D N -1.288 119.095 120.400 -0.028 0.000 2.178 137 D HA -0.070 4.597 4.640 0.044 0.000 0.202 137 D C 1.851 178.118 176.300 -0.055 0.000 0.974 137 D CA 1.641 55.610 54.000 -0.053 0.000 0.841 137 D CB -0.873 39.888 40.800 -0.066 0.000 0.953 137 D HN 0.279 nan 8.370 nan 0.000 0.478 138 G N -0.382 108.408 108.800 -0.016 0.000 2.421 138 G HA2 -0.168 3.819 3.960 0.044 0.000 0.217 138 G HA3 -0.168 3.819 3.960 0.044 0.000 0.217 138 G C 0.400 175.317 174.900 0.027 0.000 1.143 138 G CA 0.321 45.428 45.100 0.011 0.000 0.784 138 G HN 0.277 nan 8.290 nan 0.000 0.541 139 D N -0.125 120.293 120.400 0.029 0.000 2.338 139 D HA 0.291 4.957 4.640 0.044 0.000 0.255 139 D C 1.073 177.381 176.300 0.014 0.000 1.237 139 D CA -0.113 53.909 54.000 0.036 0.000 0.883 139 D CB 0.913 41.732 40.800 0.030 0.000 1.087 139 D HN -0.083 nan 8.370 nan 0.000 0.485 140 K N 2.353 122.765 120.400 0.021 0.000 2.399 140 K HA 0.082 4.429 4.320 0.044 0.000 0.196 140 K C 0.792 177.404 176.600 0.020 0.000 1.103 140 K CA 0.343 56.635 56.287 0.009 0.000 0.986 140 K CB 0.041 32.540 32.500 -0.001 0.000 0.952 140 K HN 0.463 nan 8.250 nan 0.000 0.541 141 N N 0.449 119.170 118.700 0.035 0.000 2.254 141 N HA 0.007 4.774 4.740 0.044 0.000 0.190 141 N C -0.387 175.139 175.510 0.027 0.000 1.107 141 N CA 0.184 53.255 53.050 0.035 0.000 0.869 141 N CB 0.030 38.550 38.487 0.054 0.000 0.983 141 N HN 0.010 nan 8.380 nan 0.000 0.487 142 N N -0.304 118.412 118.700 0.025 0.000 2.800 142 N HA -0.217 4.549 4.740 0.044 0.000 0.250 142 N C -0.512 175.002 175.510 0.006 0.000 1.078 142 N CA 1.095 54.153 53.050 0.014 0.000 0.804 142 N CB -1.498 36.993 38.487 0.006 0.000 1.135 142 N HN 0.583 nan 8.380 nan 0.000 0.565 143 D N -0.084 120.324 120.400 0.013 0.000 2.411 143 D HA 0.040 4.707 4.640 0.044 0.000 0.226 143 D C 1.632 177.900 176.300 -0.053 0.000 0.988 143 D CA 1.226 55.214 54.000 -0.021 0.000 0.938 143 D CB -0.634 40.155 40.800 -0.018 0.000 0.883 143 D HN 0.661 nan 8.370 nan 0.000 0.525 144 G N -0.406 108.380 108.800 -0.024 0.000 2.217 144 G HA2 -0.327 3.659 3.960 0.044 0.000 0.246 144 G HA3 -0.327 3.659 3.960 0.044 0.000 0.246 144 G C 0.504 175.392 174.900 -0.020 0.000 0.990 144 G CA 0.282 45.364 45.100 -0.029 0.000 0.627 144 G HN 0.686 nan 8.290 nan 0.000 0.522 145 R N -1.071 119.422 120.500 -0.011 0.000 3.212 145 R HA 0.897 5.264 4.340 0.044 0.000 0.240 145 R C -0.888 175.510 176.300 0.164 0.000 1.470 145 R CA -1.016 55.114 56.100 0.050 0.000 1.041 145 R CB 0.888 31.178 30.300 -0.017 0.000 1.494 145 R HN 0.184 nan 8.270 nan 0.000 0.502 146 I N 1.207 121.948 120.570 0.286 0.000 2.571 146 I HA 0.205 4.402 4.170 0.044 0.000 0.289 146 I C -1.280 175.119 176.117 0.470 0.000 1.115 146 I CA -0.548 60.954 61.300 0.338 0.000 1.045 146 I CB 2.178 40.362 38.000 0.306 0.000 1.238 146 I HN 0.740 nan 8.210 nan 0.000 0.424 147 D N 4.593 125.215 120.400 0.370 0.000 2.506 147 D HA 0.209 4.875 4.640 0.044 0.000 0.272 147 D C 1.003 177.352 176.300 0.081 0.000 1.214 147 D CA -0.503 53.638 54.000 0.235 0.000 1.067 147 D CB 0.717 41.527 40.800 0.016 0.000 1.117 147 D HN 0.322 nan 8.370 nan 0.000 0.578 148 F N 0.595 120.188 119.950 -0.596 0.000 2.025 148 F HA -0.180 4.374 4.527 0.045 0.000 0.297 148 F C 1.562 177.219 175.800 -0.238 0.000 1.132 148 F CA 1.863 59.343 58.000 -0.867 0.000 1.191 148 F CB -0.825 37.662 39.000 -0.855 0.000 0.963 148 F HN 0.324 nan 8.300 nan 0.000 0.481 149 D N 0.160 120.389 120.400 -0.286 0.000 2.172 149 D HA -0.211 4.456 4.640 0.044 0.000 0.196 149 D C 2.133 178.323 176.300 -0.183 0.000 0.999 149 D CA 1.884 55.697 54.000 -0.313 0.000 0.856 149 D CB -0.340 40.372 40.800 -0.147 0.000 0.934 149 D HN 0.567 nan 8.370 nan 0.000 0.453 150 E N -0.942 119.230 120.200 -0.048 0.000 2.208 150 E HA -0.105 4.271 4.350 0.044 0.000 0.193 150 E C 1.670 178.310 176.600 0.067 0.000 0.988 150 E CA 0.174 56.586 56.400 0.019 0.000 0.828 150 E CB -0.128 29.632 29.700 0.100 0.000 0.763 150 E HN 0.298 nan 8.360 nan 0.000 0.478 151 F N 1.419 121.339 119.950 -0.050 0.000 2.259 151 F HA -0.091 4.463 4.527 0.046 0.000 0.298 151 F C 1.716 177.487 175.800 -0.049 0.000 1.088 151 F CA 0.593 58.625 58.000 0.054 0.000 1.358 151 F CB 0.076 39.218 39.000 0.236 0.000 1.040 151 F HN -0.074 nan 8.300 nan 0.000 0.505 152 L N 0.656 121.723 121.223 -0.260 0.000 1.961 152 L HA -0.204 4.163 4.340 0.044 0.000 0.210 152 L C 2.448 179.164 176.870 -0.256 0.000 1.072 152 L CA 1.700 56.329 54.840 -0.351 0.000 0.749 152 L CB -1.402 40.404 42.059 -0.422 0.000 0.889 152 L HN -0.038 nan 8.230 nan 0.000 0.432 153 K N -0.568 119.716 120.400 -0.193 0.000 2.059 153 K HA -0.236 4.111 4.320 0.044 0.000 0.212 153 K C 2.060 178.521 176.600 -0.232 0.000 1.050 153 K CA 1.900 58.079 56.287 -0.181 0.000 0.927 153 K CB -0.978 31.394 32.500 -0.213 0.000 0.714 153 K HN 0.415 nan 8.250 nan 0.000 0.447 154 M N -0.704 118.768 119.600 -0.214 0.000 2.279 154 M HA -0.087 4.419 4.480 0.044 0.000 0.264 154 M C 0.909 177.089 176.300 -0.201 0.000 1.062 154 M CA 1.413 56.603 55.300 -0.182 0.000 1.099 154 M CB 0.115 32.663 32.600 -0.086 0.000 1.394 154 M HN -0.062 nan 8.290 nan 0.000 0.426 155 M N 0.454 119.875 119.600 -0.298 0.000 2.428 155 M HA 0.210 4.717 4.480 0.044 0.000 0.239 155 M C 0.092 176.299 176.300 -0.156 0.000 1.121 155 M CA 0.014 55.146 55.300 -0.280 0.000 1.019 155 M CB -0.867 31.431 32.600 -0.502 0.000 1.485 155 M HN 0.198 nan 8.290 nan 0.000 0.484 156 E N 1.236 121.361 120.200 -0.125 0.000 2.868 156 E HA 0.171 4.547 4.350 0.044 0.000 0.246 156 E C 0.867 177.455 176.600 -0.020 0.000 0.962 156 E CA 1.054 57.425 56.400 -0.049 0.000 0.955 156 E CB -0.213 29.497 29.700 0.018 0.000 0.903 156 E HN 0.590 nan 8.360 nan 0.000 0.524 157 G N 3.316 112.108 108.800 -0.015 0.000 2.386 157 G HA2 -0.227 3.759 3.960 0.044 0.000 0.295 157 G HA3 -0.227 3.759 3.960 0.044 0.000 0.295 157 G C -0.227 174.674 174.900 0.002 0.000 0.979 157 G CA 0.288 45.388 45.100 -0.000 0.000 1.193 157 G HN 0.431 nan 8.290 nan 0.000 0.508 158 V N 1.933 121.843 119.914 -0.007 0.000 2.628 158 V HA 0.620 4.767 4.120 0.044 0.000 0.306 158 V C 0.317 176.421 176.094 0.016 0.000 1.045 158 V CA -0.878 61.425 62.300 0.005 0.000 0.905 158 V CB 1.863 33.683 31.823 -0.006 0.000 0.997 158 V HN 0.630 nan 8.190 nan 0.000 0.436 159 Q N 0.000 119.816 119.800 0.027 0.000 2.315 159 Q HA 0.000 4.367 4.340 0.044 0.000 0.214 159 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 159 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 159 Q HN 0.000 nan 8.270 nan 0.000 0.481