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 1zgl_1_S DATA FIRST_RESID 1 DATA SEQUENCE DSVTQMEGPV TLSEEAFLTI NcTYTATGYP SLFWYVQYPG EGLQLLLKAT DATA SEQUENCE KADDKGSNKX GFEATYRKET TSFHLEKGSV QVSDSAVYFc ALSGXXXGDS DATA SEQUENCE SYKLIFGSGT RLLVRPXXQN PDPXVYXLRD SXXXXXXXXL FTXFDSQTNX DATA SEQUENCE XXSKDXDVYI TDKTVLDMRS MDFKSNSAVA XXNKSDFXXA NAFNNSXXPE DATA SEQUENCE DTF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.009 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 S N -0.577 115.129 115.700 0.011 0.000 2.715 2 S HA 0.506 4.976 4.470 -0.000 0.000 0.290 2 S C -2.335 172.299 174.600 0.057 0.000 1.008 2 S CA -0.143 58.077 58.200 0.033 0.000 0.850 2 S CB 1.006 64.232 63.200 0.044 0.000 1.059 2 S HN 0.462 nan 8.310 nan 0.000 0.455 3 V N 3.319 123.265 119.914 0.053 0.000 2.969 3 V HA 0.951 5.071 4.120 -0.000 0.000 0.304 3 V C -1.303 174.833 176.094 0.070 0.000 1.192 3 V CA 0.466 62.806 62.300 0.067 0.000 0.962 3 V CB 2.053 33.873 31.823 -0.005 0.000 1.045 3 V HN 1.456 nan 8.190 nan 0.000 0.428 4 T N 3.312 117.912 114.554 0.078 0.000 3.071 4 T HA 0.693 5.043 4.350 -0.000 0.000 0.311 4 T C -0.840 173.919 174.700 0.099 0.000 1.042 4 T CA -0.653 61.496 62.100 0.082 0.000 1.028 4 T CB 1.548 70.459 68.868 0.071 0.000 1.068 4 T HN 1.179 nan 8.240 nan 0.000 0.451 5 Q N 3.004 122.874 119.800 0.117 0.000 2.495 5 Q HA 0.641 4.981 4.340 -0.000 0.000 0.283 5 Q C -0.144 175.948 176.000 0.155 0.000 1.097 5 Q CA -1.429 54.472 55.803 0.165 0.000 0.836 5 Q CB 1.840 30.701 28.738 0.205 0.000 1.426 5 Q HN 0.775 nan 8.270 nan 0.000 0.459 6 M N 1.861 121.567 119.600 0.178 0.000 2.408 6 M HA 0.082 4.562 4.480 -0.000 0.000 0.363 6 M C 0.121 176.486 176.300 0.107 0.000 1.636 6 M CA 0.670 56.051 55.300 0.135 0.000 1.029 6 M CB 0.036 32.717 32.600 0.136 0.000 2.068 6 M HN 0.899 nan 8.290 nan 0.000 0.466 7 E N 4.245 124.496 120.200 0.085 0.000 2.605 7 E HA 0.548 4.898 4.350 -0.000 0.000 0.255 7 E C 0.721 177.355 176.600 0.057 0.000 1.369 7 E CA -0.086 56.355 56.400 0.067 0.000 1.017 7 E CB -0.442 29.293 29.700 0.058 0.000 1.086 7 E HN 1.407 nan 8.360 nan 0.000 0.605 8 G N 0.015 108.843 108.800 0.046 0.000 2.992 8 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.340 8 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.340 8 G C -1.688 173.235 174.900 0.039 0.000 1.539 8 G CA -0.073 45.050 45.100 0.040 0.000 0.997 8 G HN 0.851 nan 8.290 nan 0.000 0.561 9 P HA 0.572 nan 4.420 nan 0.000 0.274 9 P C 1.036 178.358 177.300 0.036 0.000 1.256 9 P CA 0.454 63.574 63.100 0.033 0.000 0.795 9 P CB 0.558 32.276 31.700 0.030 0.000 1.038 10 V N -0.134 119.800 119.914 0.032 0.000 6.828 10 V HA 0.666 4.786 4.120 -0.000 0.000 0.202 10 V C 0.555 176.669 176.094 0.033 0.000 1.630 10 V CA 1.035 63.351 62.300 0.027 0.000 0.797 10 V CB -0.899 30.921 31.823 -0.004 0.000 1.738 10 V HN 0.930 nan 8.190 nan 0.000 0.341 11 T N -3.454 111.115 114.554 0.025 0.000 2.137 11 T HA 0.583 4.933 4.350 -0.000 0.000 0.617 11 T C -0.993 173.728 174.700 0.035 0.000 1.157 11 T CA 0.085 62.202 62.100 0.029 0.000 2.705 11 T CB -1.962 66.925 68.868 0.032 0.000 1.947 11 T HN 2.660 nan 8.240 nan 0.000 0.423 12 L N -1.087 120.151 121.223 0.025 0.000 2.869 12 L HA 1.055 5.395 4.340 -0.000 0.000 0.265 12 L C 0.248 177.127 176.870 0.017 0.000 1.011 12 L CA -0.446 54.413 54.840 0.032 0.000 0.913 12 L CB 0.457 42.523 42.059 0.013 0.000 1.490 12 L HN 2.393 nan 8.230 nan 0.000 0.410 13 S N -0.804 114.908 115.700 0.019 0.000 2.608 13 S HA 0.626 5.096 4.470 -0.000 0.000 0.291 13 S C 0.344 174.942 174.600 -0.003 0.000 1.146 13 S CA 0.110 58.313 58.200 0.006 0.000 1.043 13 S CB 0.627 63.832 63.200 0.007 0.000 1.037 13 S HN 1.330 nan 8.310 nan 0.000 0.520 14 E N 0.850 121.044 120.200 -0.010 0.000 2.414 14 E HA 0.097 4.446 4.350 -0.000 0.000 0.246 14 E C -0.734 175.855 176.600 -0.018 0.000 1.200 14 E CA 0.796 57.186 56.400 -0.017 0.000 0.994 14 E CB -0.701 28.987 29.700 -0.019 0.000 1.098 14 E HN 0.553 nan 8.360 nan 0.000 0.452 15 E N 0.873 121.058 120.200 -0.025 0.000 7.502 15 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 15 E C -2.032 174.564 176.600 -0.007 0.000 0.892 15 E CA 0.564 56.948 56.400 -0.028 0.000 1.693 15 E CB -1.165 28.523 29.700 -0.019 0.000 0.892 15 E HN 0.379 nan 8.360 nan 0.000 0.264 16 A N 2.756 125.567 122.820 -0.015 0.000 2.534 16 A HA 0.754 5.074 4.320 -0.000 0.000 0.300 16 A C 0.238 177.862 177.584 0.067 0.000 1.223 16 A CA -0.349 51.732 52.037 0.073 0.000 0.666 16 A CB -0.229 18.839 19.000 0.113 0.000 1.316 16 A HN 0.940 nan 8.150 nan 0.000 0.468 17 F N -0.458 119.426 119.950 -0.111 0.000 2.147 17 F HA 0.455 4.982 4.527 -0.000 0.000 0.291 17 F C 0.788 176.486 175.800 -0.170 0.000 1.093 17 F CA 0.530 58.453 58.000 -0.127 0.000 1.263 17 F CB -0.703 38.235 39.000 -0.103 0.000 1.036 17 F HN 0.708 nan 8.300 nan 0.000 0.481 18 L N 1.461 121.697 121.223 -1.644 0.000 3.291 18 L HA -0.138 4.202 4.340 -0.000 0.000 0.659 18 L C -0.771 175.469 176.870 -1.049 0.000 1.042 18 L CA 0.790 54.847 54.840 -1.304 0.000 1.256 18 L CB -1.144 40.491 42.059 -0.707 0.000 1.596 18 L HN 0.912 nan 8.230 nan 0.000 0.819 19 T N 5.846 119.732 114.554 -1.114 0.000 3.064 19 T HA 0.630 4.980 4.350 -0.000 0.000 0.367 19 T C 0.006 174.603 174.700 -0.171 0.000 1.202 19 T CA -0.392 61.506 62.100 -0.338 0.000 1.133 19 T CB 0.248 69.184 68.868 0.113 0.000 1.074 19 T HN 0.411 nan 8.240 nan 0.000 0.519 20 I N 3.072 123.524 120.570 -0.196 0.000 2.342 20 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 20 I C 0.429 176.659 176.117 0.190 0.000 1.010 20 I CA -0.750 60.527 61.300 -0.038 0.000 1.308 20 I CB 1.128 39.039 38.000 -0.148 0.000 1.400 20 I HN 0.610 nan 8.210 nan 0.000 0.488 21 N N 4.992 123.851 118.700 0.266 0.000 2.463 21 N HA 0.536 5.275 4.740 -0.000 0.000 0.270 21 N C -1.002 174.757 175.510 0.415 0.000 1.205 21 N CA -0.481 52.827 53.050 0.429 0.000 0.974 21 N CB 1.695 40.362 38.487 0.299 0.000 1.197 21 N HN 0.457 nan 8.380 nan 0.000 0.504 22 c N 1.324 120.129 118.600 0.343 0.000 3.198 22 c HA 0.288 4.858 4.570 -0.000 0.000 0.438 22 c C -0.236 173.894 174.090 0.066 0.000 0.952 22 c CA -0.463 55.979 56.329 0.188 0.000 1.216 22 c CB -0.094 42.523 42.510 0.178 0.000 1.594 22 c HN 0.925 nan 8.230 nan 0.000 0.598 23 T N 2.405 116.993 114.554 0.056 0.000 2.807 23 T HA 0.982 5.332 4.350 -0.000 0.000 0.277 23 T C -0.534 174.177 174.700 0.019 0.000 1.006 23 T CA 0.082 62.145 62.100 -0.062 0.000 1.006 23 T CB 1.851 70.682 68.868 -0.062 0.000 1.274 23 T HN 1.713 nan 8.240 nan 0.000 0.569 24 Y N -2.481 117.795 120.300 -0.039 0.000 2.963 24 Y HA 0.701 5.251 4.550 -0.000 0.000 0.322 24 Y C -1.391 174.481 175.900 -0.046 0.000 1.553 24 Y CA -1.283 56.783 58.100 -0.057 0.000 1.098 24 Y CB 0.697 39.090 38.460 -0.112 0.000 2.098 24 Y HN 0.688 nan 8.280 nan 0.000 0.413 25 T N 1.237 116.030 114.554 0.397 0.000 3.348 25 T HA 0.719 5.069 4.350 -0.000 0.000 0.328 25 T C -0.369 174.449 174.700 0.196 0.000 0.913 25 T CA -0.034 62.199 62.100 0.222 0.000 1.043 25 T CB 0.924 69.844 68.868 0.086 0.000 1.021 25 T HN 1.026 nan 8.240 nan 0.000 0.461 26 A N 2.026 124.980 122.820 0.223 0.000 3.804 26 A HA 0.971 5.291 4.320 -0.000 0.000 0.174 26 A C 0.932 178.524 177.584 0.013 0.000 1.510 26 A CA -0.082 51.980 52.037 0.041 0.000 1.542 26 A CB 0.313 19.325 19.000 0.020 0.000 1.611 26 A HN 0.672 nan 8.150 nan 0.000 0.626 27 T N -2.985 111.553 114.554 -0.027 0.000 4.372 27 T HA 0.191 4.541 4.350 -0.000 0.000 0.294 27 T C 0.567 175.208 174.700 -0.099 0.000 0.949 27 T CA 0.512 62.584 62.100 -0.047 0.000 0.632 27 T CB -0.862 67.990 68.868 -0.027 0.000 1.049 27 T HN 1.268 nan 8.240 nan 0.000 0.781 28 G N 0.129 108.845 108.800 -0.139 0.000 3.009 28 G HA2 0.506 4.466 3.960 -0.000 0.000 0.193 28 G HA3 0.506 4.466 3.960 -0.000 0.000 0.193 28 G C -1.195 173.361 174.900 -0.573 0.000 1.636 28 G CA -0.237 44.734 45.100 -0.215 0.000 0.832 28 G HN 0.258 nan 8.290 nan 0.000 0.795 29 Y N 2.107 122.403 120.300 -0.007 0.000 2.473 29 Y HA 0.418 4.968 4.550 -0.000 0.000 0.345 29 Y C -2.297 173.600 175.900 -0.006 0.000 0.932 29 Y CA -1.712 56.390 58.100 0.004 0.000 1.124 29 Y CB 0.701 39.152 38.460 -0.015 0.000 1.162 29 Y HN 0.150 nan 8.280 nan 0.000 0.629 30 P HA 0.144 nan 4.420 nan 0.000 0.271 30 P C 0.104 177.305 177.300 -0.164 0.000 1.238 30 P CA 0.196 63.224 63.100 -0.120 0.000 0.794 30 P CB 0.898 32.435 31.700 -0.272 0.000 0.959 31 S N -0.532 114.966 115.700 -0.336 0.000 2.677 31 S HA 0.744 5.214 4.470 -0.000 0.000 0.304 31 S C -0.761 173.252 174.600 -0.979 0.000 1.108 31 S CA -0.334 57.535 58.200 -0.552 0.000 0.944 31 S CB 0.634 63.593 63.200 -0.401 0.000 1.127 31 S HN 0.153 nan 8.310 nan 0.000 0.511 32 L N 0.697 121.050 121.223 -1.450 0.000 2.341 32 L HA 0.779 5.119 4.340 -0.000 0.000 0.254 32 L C -1.274 174.523 176.870 -1.788 0.000 1.040 32 L CA -0.304 53.593 54.840 -1.572 0.000 0.837 32 L CB 1.158 42.014 42.059 -2.006 0.000 1.425 32 L HN 0.641 nan 8.230 nan 0.000 0.414 33 F N -1.668 118.037 119.950 -0.409 0.000 2.950 33 F HA 0.548 5.075 4.527 -0.000 0.000 0.327 33 F C -1.378 174.388 175.800 -0.057 0.000 1.197 33 F CA -1.041 56.845 58.000 -0.191 0.000 0.954 33 F CB 1.336 39.988 39.000 -0.580 0.000 1.442 33 F HN 0.261 nan 8.300 nan 0.000 0.509 34 W N 0.938 122.269 121.300 0.052 0.000 1.824 34 W HA 0.421 5.081 4.660 -0.000 0.000 0.304 34 W C -1.629 174.896 176.519 0.010 0.000 1.021 34 W CA -0.374 57.012 57.345 0.067 0.000 1.088 34 W CB 0.549 30.029 29.460 0.035 0.000 1.089 34 W HN 0.219 nan 8.180 nan 0.000 0.296 35 Y N 0.877 121.452 120.300 0.458 0.000 2.357 35 Y HA 0.428 4.978 4.550 -0.000 0.000 0.340 35 Y C 0.387 176.396 175.900 0.183 0.000 1.260 35 Y CA -0.440 57.828 58.100 0.281 0.000 1.425 35 Y CB 0.737 39.344 38.460 0.245 0.000 1.326 35 Y HN -0.036 nan 8.280 nan 0.000 0.580 36 V N 3.043 122.998 119.914 0.067 0.000 2.577 36 V HA 0.380 4.500 4.120 -0.000 0.000 0.303 36 V C -1.159 174.647 176.094 -0.480 0.000 1.042 36 V CA -0.635 61.403 62.300 -0.437 0.000 0.872 36 V CB 1.670 33.021 31.823 -0.788 0.000 0.998 36 V HN 0.855 nan 8.190 nan 0.000 0.423 37 Q N 5.821 125.390 119.800 -0.384 0.000 2.462 37 Q HA 0.403 4.743 4.340 -0.000 0.000 0.247 37 Q C -1.117 174.721 176.000 -0.270 0.000 1.044 37 Q CA -0.572 55.086 55.803 -0.241 0.000 0.803 37 Q CB 0.729 29.490 28.738 0.038 0.000 1.190 37 Q HN 0.799 nan 8.270 nan 0.000 0.507 38 Y N 2.588 122.843 120.300 -0.075 0.000 2.321 38 Y HA 0.082 4.632 4.550 -0.000 0.000 0.434 38 Y C -1.702 174.181 175.900 -0.028 0.000 1.273 38 Y CA -1.292 56.773 58.100 -0.060 0.000 1.962 38 Y CB -0.576 37.858 38.460 -0.042 0.000 1.659 38 Y HN 0.550 nan 8.280 nan 0.000 0.726 39 P HA 0.224 nan 4.420 nan 0.000 0.281 39 P C -0.243 177.100 177.300 0.071 0.000 1.286 39 P CA 0.513 63.668 63.100 0.092 0.000 0.772 39 P CB 0.559 32.301 31.700 0.071 0.000 0.862 40 G N 2.165 110.994 108.800 0.048 0.000 2.314 40 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.292 40 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.292 40 G C -0.087 174.832 174.900 0.031 0.000 1.059 40 G CA -0.059 45.060 45.100 0.031 0.000 0.982 40 G HN 0.528 nan 8.290 nan 0.000 0.505 41 E N -1.510 118.709 120.200 0.032 0.000 2.390 41 E HA 0.690 5.040 4.350 -0.000 0.000 0.242 41 E C 0.818 177.409 176.600 -0.016 0.000 0.907 41 E CA -0.634 55.780 56.400 0.023 0.000 0.884 41 E CB 0.823 30.565 29.700 0.071 0.000 1.788 41 E HN 0.421 nan 8.360 nan 0.000 0.427 42 G N 0.121 108.899 108.800 -0.037 0.000 2.671 42 G HA2 0.541 4.501 3.960 -0.000 0.000 0.275 42 G HA3 0.541 4.501 3.960 -0.000 0.000 0.275 42 G C -0.737 174.088 174.900 -0.124 0.000 1.368 42 G CA -0.772 44.272 45.100 -0.094 0.000 1.044 42 G HN 0.208 nan 8.290 nan 0.000 0.543 43 L N 1.140 122.238 121.223 -0.208 0.000 2.295 43 L HA 0.263 4.603 4.340 -0.000 0.000 0.288 43 L C 0.306 177.075 176.870 -0.168 0.000 1.079 43 L CA -0.150 54.546 54.840 -0.240 0.000 0.830 43 L CB 0.478 42.228 42.059 -0.514 0.000 1.200 43 L HN 0.426 nan 8.230 nan 0.000 0.438 44 Q N 2.864 122.627 119.800 -0.060 0.000 2.230 44 Q HA 0.459 4.799 4.340 -0.000 0.000 0.248 44 Q C -0.368 175.792 176.000 0.267 0.000 0.915 44 Q CA -0.734 55.095 55.803 0.044 0.000 0.900 44 Q CB 2.549 31.282 28.738 -0.007 0.000 1.229 44 Q HN 0.542 nan 8.270 nan 0.000 0.439 45 L N 1.869 123.285 121.223 0.321 0.000 2.464 45 L HA 0.004 4.344 4.340 -0.000 0.000 0.264 45 L C 0.108 177.086 176.870 0.179 0.000 1.199 45 L CA 0.145 55.199 54.840 0.357 0.000 0.818 45 L CB 0.716 42.937 42.059 0.270 0.000 1.102 45 L HN 0.676 nan 8.230 nan 0.000 0.473 46 L N 2.655 123.962 121.223 0.139 0.000 2.598 46 L HA 0.435 4.775 4.340 -0.000 0.000 0.205 46 L C -0.748 176.195 176.870 0.122 0.000 1.054 46 L CA 0.643 55.534 54.840 0.085 0.000 0.934 46 L CB 0.590 42.669 42.059 0.035 0.000 1.704 46 L HN 0.365 nan 8.230 nan 0.000 0.491 47 L N 0.121 121.458 121.223 0.190 0.000 2.472 47 L HA 0.507 4.847 4.340 -0.000 0.000 0.260 47 L C -0.955 176.071 176.870 0.260 0.000 0.963 47 L CA -0.555 54.418 54.840 0.221 0.000 0.829 47 L CB 2.126 44.319 42.059 0.223 0.000 1.348 47 L HN -0.134 nan 8.230 nan 0.000 0.408 48 K N 1.469 121.986 120.400 0.194 0.000 2.318 48 K HA 0.940 5.260 4.320 -0.000 0.000 0.249 48 K C -1.403 175.216 176.600 0.031 0.000 0.942 48 K CA -0.495 55.821 56.287 0.048 0.000 0.808 48 K CB 2.409 34.952 32.500 0.072 0.000 1.189 48 K HN 0.774 nan 8.250 nan 0.000 0.428 49 A N 1.384 124.058 122.820 -0.244 0.000 2.456 49 A HA 0.354 4.674 4.320 -0.000 0.000 0.288 49 A C -0.231 177.160 177.584 -0.323 0.000 1.042 49 A CA -0.471 51.463 52.037 -0.172 0.000 0.738 49 A CB 1.486 20.380 19.000 -0.176 0.000 1.266 49 A HN 0.751 nan 8.150 nan 0.000 0.407 50 T N 0.677 115.169 114.554 -0.102 0.000 2.955 50 T HA 0.201 4.551 4.350 -0.000 0.000 0.251 50 T C 1.088 175.829 174.700 0.069 0.000 1.002 50 T CA 1.401 63.455 62.100 -0.077 0.000 0.970 50 T CB -0.162 68.671 68.868 -0.058 0.000 1.091 50 T HN 0.650 nan 8.240 nan 0.000 0.495 51 K N 1.126 121.575 120.400 0.083 0.000 2.386 51 K HA 0.761 5.081 4.320 -0.000 0.000 0.237 51 K C 0.782 177.245 176.600 -0.229 0.000 1.122 51 K CA 0.409 56.696 56.287 -0.001 0.000 0.838 51 K CB 0.488 32.978 32.500 -0.016 0.000 1.364 51 K HN 0.041 nan 8.250 nan 0.000 0.440 52 A N 1.755 124.480 122.820 -0.160 0.000 3.076 52 A HA 0.203 4.522 4.320 -0.000 0.000 0.192 52 A C -1.445 176.132 177.584 -0.012 0.000 1.076 52 A CA -0.627 51.258 52.037 -0.254 0.000 1.235 52 A CB -0.083 18.762 19.000 -0.258 0.000 1.249 52 A HN 0.197 nan 8.150 nan 0.000 0.622 53 D N -0.531 119.924 120.400 0.092 0.000 2.385 53 D HA 0.515 5.155 4.640 -0.000 0.000 0.254 53 D C 1.011 177.440 176.300 0.214 0.000 1.053 53 D CA 0.353 54.427 54.000 0.123 0.000 0.992 53 D CB 1.310 42.170 40.800 0.100 0.000 1.145 53 D HN 0.253 nan 8.370 nan 0.000 0.523 54 D N -0.794 119.712 120.400 0.176 0.000 2.338 54 D HA 0.109 4.749 4.640 -0.000 0.000 0.224 54 D C 1.036 177.454 176.300 0.197 0.000 0.967 54 D CA 0.915 55.033 54.000 0.196 0.000 0.896 54 D CB -0.538 40.335 40.800 0.121 0.000 1.028 54 D HN 0.599 nan 8.370 nan 0.000 0.493 55 K N 0.042 120.530 120.400 0.145 0.000 4.971 55 K HA 0.079 4.399 4.320 -0.000 0.000 0.296 55 K C 1.262 177.949 176.600 0.145 0.000 0.724 55 K CA 1.121 57.486 56.287 0.130 0.000 0.844 55 K CB -2.450 30.125 32.500 0.126 0.000 1.993 55 K HN 1.097 nan 8.250 nan 0.000 0.384 56 G N -0.541 108.325 108.800 0.111 0.000 2.760 56 G HA2 0.408 4.368 3.960 -0.000 0.000 0.214 56 G HA3 0.408 4.368 3.960 -0.000 0.000 0.214 56 G C 0.847 175.814 174.900 0.111 0.000 1.212 56 G CA 0.977 46.139 45.100 0.104 0.000 0.858 56 G HN 1.816 nan 8.290 nan 0.000 0.611 57 S N -0.564 115.194 115.700 0.097 0.000 3.678 57 S HA -0.171 4.299 4.470 -0.000 0.000 0.657 57 S C 0.111 174.783 174.600 0.120 0.000 2.117 57 S CA 0.664 58.922 58.200 0.096 0.000 2.262 57 S CB -0.833 62.421 63.200 0.090 0.000 0.326 57 S HN 1.954 nan 8.310 nan 0.000 1.652 58 N N 0.011 118.777 118.700 0.110 0.000 3.969 58 N HA 0.052 4.792 4.740 -0.000 0.000 0.317 58 N C -0.353 175.272 175.510 0.192 0.000 2.050 58 N CA 2.564 55.689 53.050 0.124 0.000 3.211 58 N CB -1.754 36.796 38.487 0.106 0.000 0.216 58 N HN 2.252 nan 8.380 nan 0.000 0.927 62 F N 2.193 122.106 119.950 -0.062 0.000 2.518 62 F HA 0.242 4.769 4.527 -0.000 0.000 0.329 62 F C 1.087 176.823 175.800 -0.106 0.000 1.009 62 F CA 1.097 59.023 58.000 -0.122 0.000 1.248 62 F CB 0.319 39.238 39.000 -0.136 0.000 0.933 62 F HN 0.130 nan 8.300 nan 0.000 0.625 63 E N 0.178 120.375 120.200 -0.006 0.000 2.430 63 E HA 0.774 5.124 4.350 -0.000 0.000 0.279 63 E C -1.538 174.995 176.600 -0.112 0.000 1.003 63 E CA -1.293 55.093 56.400 -0.024 0.000 0.801 63 E CB 2.303 31.994 29.700 -0.015 0.000 1.313 63 E HN 0.595 nan 8.360 nan 0.000 0.459 64 A N 1.144 123.911 122.820 -0.088 0.000 2.518 64 A HA 0.474 4.794 4.320 -0.000 0.000 0.295 64 A C -1.021 176.609 177.584 0.078 0.000 1.052 64 A CA -0.658 51.263 52.037 -0.194 0.000 0.824 64 A CB 1.373 19.930 19.000 -0.737 0.000 1.325 64 A HN 0.341 nan 8.150 nan 0.000 0.394 65 T N 2.228 116.903 114.554 0.202 0.000 2.837 65 T HA 0.376 4.726 4.350 -0.000 0.000 0.285 65 T C -0.200 174.829 174.700 0.548 0.000 0.984 65 T CA 0.012 62.315 62.100 0.338 0.000 1.049 65 T CB 0.663 69.659 68.868 0.214 0.000 0.947 65 T HN 0.505 nan 8.240 nan 0.000 0.472 66 Y N 3.520 124.029 120.300 0.348 0.000 2.585 66 Y HA 0.338 4.887 4.550 -0.000 0.000 0.354 66 Y C 0.213 176.186 175.900 0.121 0.000 1.024 66 Y CA -1.081 57.129 58.100 0.182 0.000 1.321 66 Y CB 0.076 38.491 38.460 -0.075 0.000 1.151 66 Y HN 0.415 nan 8.280 nan 0.000 0.525 67 R N 5.148 125.932 120.500 0.473 0.000 2.247 67 R HA 0.216 4.556 4.340 -0.000 0.000 0.329 67 R C 0.955 177.373 176.300 0.196 0.000 1.014 67 R CA 0.337 56.562 56.100 0.208 0.000 0.907 67 R CB 1.007 31.406 30.300 0.166 0.000 1.146 67 R HN 0.817 nan 8.270 nan 0.000 0.499 68 K N 2.710 123.125 120.400 0.025 0.000 2.057 68 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 68 K C 1.291 177.894 176.600 0.005 0.000 1.049 68 K CA 1.687 58.004 56.287 0.050 0.000 0.931 68 K CB -0.455 31.968 32.500 -0.129 0.000 0.714 68 K HN 0.643 nan 8.250 nan 0.000 0.440 69 E N 1.114 121.304 120.200 -0.017 0.000 2.037 69 E HA -0.170 4.180 4.350 -0.000 0.000 0.214 69 E C 1.824 178.403 176.600 -0.034 0.000 1.041 69 E CA 2.217 58.605 56.400 -0.021 0.000 0.872 69 E CB -1.443 28.253 29.700 -0.007 0.000 0.785 69 E HN 0.713 nan 8.360 nan 0.000 0.476 70 T N -0.118 114.423 114.554 -0.022 0.000 3.327 70 T HA 0.145 4.494 4.350 -0.000 0.000 0.241 70 T C 0.195 174.820 174.700 -0.124 0.000 0.907 70 T CA 0.338 62.411 62.100 -0.045 0.000 0.931 70 T CB -1.185 67.689 68.868 0.011 0.000 1.112 70 T HN 0.309 nan 8.240 nan 0.000 0.589 71 T N 0.527 114.963 114.554 -0.196 0.000 2.439 71 T HA -0.134 4.216 4.350 -0.000 0.000 0.516 71 T C 0.067 174.396 174.700 -0.618 0.000 0.826 71 T CA 0.585 62.373 62.100 -0.521 0.000 3.736 71 T CB -2.350 65.957 68.868 -0.935 0.000 0.873 71 T HN 1.259 nan 8.240 nan 0.000 0.244 72 S N 2.220 117.817 115.700 -0.172 0.000 2.541 72 S HA 0.677 5.147 4.470 -0.000 0.000 0.271 72 S C -0.924 173.729 174.600 0.088 0.000 1.133 72 S CA -1.252 56.854 58.200 -0.156 0.000 0.876 72 S CB 1.827 64.798 63.200 -0.381 0.000 1.105 72 S HN 0.670 nan 8.310 nan 0.000 0.470 73 F N 1.801 121.651 119.950 -0.167 0.000 2.577 73 F HA 0.356 4.883 4.527 -0.000 0.000 0.342 73 F C -0.106 175.842 175.800 0.248 0.000 1.479 73 F CA -0.859 57.152 58.000 0.018 0.000 1.110 73 F CB 0.244 39.209 39.000 -0.059 0.000 1.306 73 F HN 0.808 nan 8.300 nan 0.000 0.554 74 H N 1.996 121.227 119.070 0.269 0.000 3.001 74 H HA 0.131 4.687 4.556 -0.000 0.000 0.334 74 H C -0.282 175.038 175.328 -0.014 0.000 1.034 74 H CA 0.266 56.420 56.048 0.175 0.000 1.420 74 H CB 1.004 30.826 29.762 0.101 0.000 1.405 74 H HN 0.421 nan 8.280 nan 0.000 0.593 75 L N 2.837 124.032 121.223 -0.047 0.000 2.309 75 L HA 0.351 4.691 4.340 -0.000 0.000 0.282 75 L C -0.409 176.248 176.870 -0.355 0.000 1.036 75 L CA -0.266 54.258 54.840 -0.526 0.000 0.806 75 L CB 1.006 42.197 42.059 -1.446 0.000 1.220 75 L HN 0.762 nan 8.230 nan 0.000 0.429 76 E N 5.110 125.118 120.200 -0.320 0.000 2.343 76 E HA 0.390 4.739 4.350 -0.000 0.000 0.278 76 E C -1.858 174.488 176.600 -0.422 0.000 0.910 76 E CA -0.891 55.316 56.400 -0.322 0.000 0.757 76 E CB 1.958 31.549 29.700 -0.182 0.000 1.218 76 E HN 0.523 nan 8.360 nan 0.000 0.435 77 K N 2.442 122.517 120.400 -0.540 0.000 2.581 77 K HA 0.456 4.776 4.320 -0.000 0.000 0.249 77 K C -1.155 175.202 176.600 -0.406 0.000 0.966 77 K CA -0.624 55.272 56.287 -0.651 0.000 0.811 77 K CB 1.665 33.389 32.500 -1.293 0.000 1.223 77 K HN 0.556 nan 8.250 nan 0.000 0.438 78 G N 1.681 110.319 108.800 -0.270 0.000 2.857 78 G HA2 0.511 4.471 3.960 -0.000 0.000 0.326 78 G HA3 0.511 4.471 3.960 -0.000 0.000 0.326 78 G C 0.159 174.974 174.900 -0.142 0.000 0.950 78 G CA 0.317 45.319 45.100 -0.163 0.000 1.400 78 G HN 0.986 nan 8.290 nan 0.000 0.473 79 S N 0.648 116.260 115.700 -0.146 0.000 4.086 79 S HA -0.059 4.411 4.470 -0.000 0.000 0.205 79 S C 0.125 174.648 174.600 -0.129 0.000 1.039 79 S CA -0.130 58.006 58.200 -0.106 0.000 0.817 79 S CB -1.515 61.637 63.200 -0.080 0.000 0.670 79 S HN 1.761 nan 8.310 nan 0.000 0.737 80 V N 2.365 122.182 119.914 -0.161 0.000 2.557 80 V HA 0.328 4.448 4.120 -0.000 0.000 0.301 80 V C 0.595 176.653 176.094 -0.060 0.000 1.026 80 V CA 0.943 63.152 62.300 -0.152 0.000 1.137 80 V CB 0.857 32.577 31.823 -0.171 0.000 0.917 80 V HN 0.719 nan 8.190 nan 0.000 0.484 81 Q N 3.937 123.728 119.800 -0.014 0.000 2.185 81 Q HA 0.334 4.673 4.340 -0.000 0.000 0.225 81 Q C 0.835 176.853 176.000 0.030 0.000 0.983 81 Q CA -0.234 55.575 55.803 0.010 0.000 0.950 81 Q CB 1.653 30.406 28.738 0.026 0.000 1.176 81 Q HN 0.648 nan 8.270 nan 0.000 0.510 82 V N 0.710 120.635 119.914 0.019 0.000 2.591 82 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 82 V C 2.077 178.196 176.094 0.041 0.000 1.053 82 V CA 2.433 64.747 62.300 0.023 0.000 1.068 82 V CB -0.794 31.028 31.823 -0.001 0.000 0.689 82 V HN 0.961 nan 8.190 nan 0.000 0.462 83 S N 0.663 116.380 115.700 0.028 0.000 2.488 83 S HA -0.244 4.226 4.470 -0.000 0.000 0.246 83 S C 1.099 175.731 174.600 0.053 0.000 0.992 83 S CA 1.765 59.971 58.200 0.009 0.000 0.963 83 S CB -0.681 62.516 63.200 -0.005 0.000 0.754 83 S HN 0.939 nan 8.310 nan 0.000 0.519 84 D N -1.081 119.413 120.400 0.156 0.000 2.670 84 D HA 0.432 5.072 4.640 -0.000 0.000 0.255 84 D C 1.004 177.527 176.300 0.372 0.000 1.286 84 D CA -0.137 54.051 54.000 0.314 0.000 0.830 84 D CB 0.644 41.724 40.800 0.468 0.000 1.065 84 D HN 0.090 nan 8.370 nan 0.000 0.486 85 S N 0.832 116.680 115.700 0.247 0.000 2.472 85 S HA 0.089 4.559 4.470 -0.000 0.000 0.213 85 S C 1.520 176.322 174.600 0.336 0.000 1.064 85 S CA 1.033 59.372 58.200 0.232 0.000 1.144 85 S CB -0.571 62.712 63.200 0.138 0.000 1.085 85 S HN 0.794 nan 8.310 nan 0.000 0.405 86 A N -0.282 122.683 122.820 0.243 0.000 6.022 86 A HA -0.171 4.149 4.320 -0.000 0.000 0.308 86 A C 0.104 177.731 177.584 0.072 0.000 1.896 86 A CA 0.991 53.109 52.037 0.135 0.000 0.781 86 A CB -1.386 17.640 19.000 0.044 0.000 1.249 86 A HN 0.861 nan 8.150 nan 0.000 0.403 87 V N -1.224 118.587 119.914 -0.172 0.000 2.876 87 V HA 0.665 4.785 4.120 -0.000 0.000 0.312 87 V C -1.144 174.697 176.094 -0.422 0.000 1.085 87 V CA -0.400 61.821 62.300 -0.131 0.000 0.945 87 V CB 1.970 33.696 31.823 -0.163 0.000 1.017 87 V HN 0.863 nan 8.190 nan 0.000 0.428 88 Y N 2.692 122.937 120.300 -0.092 0.000 2.429 88 Y HA 0.715 5.265 4.550 -0.000 0.000 0.342 88 Y C -0.628 175.359 175.900 0.145 0.000 1.004 88 Y CA -1.134 57.027 58.100 0.101 0.000 1.075 88 Y CB 1.803 40.334 38.460 0.118 0.000 1.214 88 Y HN 0.471 nan 8.280 nan 0.000 0.455 89 F N 1.790 122.050 119.950 0.518 0.000 2.477 89 F HA 0.433 4.960 4.527 -0.000 0.000 0.335 89 F C -0.242 175.645 175.800 0.145 0.000 1.130 89 F CA -0.982 57.257 58.000 0.399 0.000 0.948 89 F CB 1.177 40.445 39.000 0.447 0.000 1.154 89 F HN 0.462 nan 8.300 nan 0.000 0.439 90 c N 4.148 122.691 118.600 -0.096 0.000 2.369 90 c HA 0.933 5.503 4.570 -0.000 0.000 0.358 90 c C -0.036 173.856 174.090 -0.329 0.000 1.274 90 c CA -0.053 55.776 56.329 -0.833 0.000 1.935 90 c CB -0.973 40.933 42.510 -1.006 0.000 2.431 90 c HN 0.935 nan 8.230 nan 0.000 0.545 91 A N 5.095 127.677 122.820 -0.398 0.000 2.594 91 A HA 0.889 5.209 4.320 -0.000 0.000 0.291 91 A C -1.264 176.154 177.584 -0.276 0.000 1.105 91 A CA -0.532 51.253 52.037 -0.419 0.000 0.694 91 A CB 1.253 19.782 19.000 -0.785 0.000 1.291 91 A HN 1.599 nan 8.150 nan 0.000 0.410 92 L N -1.247 119.799 121.223 -0.295 0.000 2.409 92 L HA 1.019 5.359 4.340 -0.000 0.000 0.255 92 L C -0.370 176.413 176.870 -0.143 0.000 1.027 92 L CA -0.392 54.269 54.840 -0.298 0.000 0.834 92 L CB 1.652 43.379 42.059 -0.555 0.000 1.426 92 L HN 1.373 nan 8.230 nan 0.000 0.411 93 S N -1.229 114.416 115.700 -0.092 0.000 2.565 93 S HA 0.982 5.452 4.470 -0.000 0.000 0.269 93 S C -0.121 174.416 174.600 -0.104 0.000 1.153 93 S CA -0.193 57.971 58.200 -0.061 0.000 0.835 93 S CB 0.894 64.127 63.200 0.054 0.000 1.122 93 S HN 2.673 nan 8.310 nan 0.000 0.462 99 D N 0.747 121.118 120.400 -0.049 0.000 2.889 99 D HA 0.379 5.019 4.640 -0.000 0.000 0.243 99 D C 0.346 176.627 176.300 -0.032 0.000 1.270 99 D CA 0.068 54.047 54.000 -0.035 0.000 0.838 99 D CB 0.034 40.824 40.800 -0.017 0.000 1.040 99 D HN 0.752 nan 8.370 nan 0.000 0.480 100 S N -1.405 114.262 115.700 -0.055 0.000 2.397 100 S HA 0.373 4.843 4.470 -0.000 0.000 0.190 100 S C -0.191 174.355 174.600 -0.090 0.000 1.100 100 S CA -0.827 57.351 58.200 -0.036 0.000 1.150 100 S CB 0.081 63.271 63.200 -0.017 0.000 1.302 100 S HN 0.020 nan 8.310 nan 0.000 0.417 101 S N 1.400 116.989 115.700 -0.185 0.000 2.625 101 S HA 0.573 5.043 4.470 -0.000 0.000 0.262 101 S C 0.289 174.693 174.600 -0.327 0.000 1.223 101 S CA -0.367 57.556 58.200 -0.462 0.000 0.993 101 S CB -0.496 62.080 63.200 -1.039 0.000 1.051 101 S HN 0.964 nan 8.310 nan 0.000 0.562 102 Y N -1.356 118.934 120.300 -0.016 0.000 3.681 102 Y HA -0.337 4.213 4.550 -0.000 0.000 0.406 102 Y C 0.547 176.431 175.900 -0.026 0.000 1.163 102 Y CA 1.578 59.666 58.100 -0.019 0.000 2.338 102 Y CB -2.179 36.272 38.460 -0.015 0.000 0.885 102 Y HN 0.767 nan 8.280 nan 0.000 0.491 103 K N 0.379 120.814 120.400 0.059 0.000 2.208 103 K HA 0.864 5.184 4.320 -0.000 0.000 0.241 103 K C -0.839 175.736 176.600 -0.043 0.000 1.087 103 K CA -1.098 55.205 56.287 0.026 0.000 0.883 103 K CB 1.949 34.480 32.500 0.052 0.000 1.360 103 K HN 0.072 nan 8.250 nan 0.000 0.496 104 L N 1.443 122.640 121.223 -0.044 0.000 2.365 104 L HA 0.458 4.798 4.340 -0.000 0.000 0.273 104 L C -0.713 176.038 176.870 -0.198 0.000 1.000 104 L CA -1.430 53.292 54.840 -0.197 0.000 0.819 104 L CB 1.688 43.516 42.059 -0.385 0.000 1.284 104 L HN 0.544 nan 8.230 nan 0.000 0.418 105 I N 2.330 122.744 120.570 -0.259 0.000 2.325 105 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 105 I C -0.146 175.789 176.117 -0.303 0.000 1.019 105 I CA -0.042 61.164 61.300 -0.156 0.000 1.302 105 I CB 0.270 38.206 38.000 -0.108 0.000 1.401 105 I HN 0.322 nan 8.210 nan 0.000 0.485 106 F N 3.236 123.179 119.950 -0.011 0.000 2.425 106 F HA 0.643 5.170 4.527 -0.000 0.000 0.331 106 F C 1.245 177.099 175.800 0.091 0.000 1.085 106 F CA -0.238 57.783 58.000 0.034 0.000 1.028 106 F CB 1.538 40.527 39.000 -0.018 0.000 1.177 106 F HN 0.536 nan 8.300 nan 0.000 0.487 107 G N -0.163 108.833 108.800 0.326 0.000 2.563 107 G HA2 0.389 4.349 3.960 -0.000 0.000 0.283 107 G HA3 0.389 4.349 3.960 -0.000 0.000 0.283 107 G C 0.884 175.977 174.900 0.321 0.000 1.309 107 G CA 0.007 45.249 45.100 0.237 0.000 1.022 107 G HN 0.889 nan 8.290 nan 0.000 0.501 108 S N -1.638 114.186 115.700 0.205 0.000 2.447 108 S HA 0.406 4.876 4.470 -0.000 0.000 0.233 108 S C 1.457 176.124 174.600 0.112 0.000 1.006 108 S CA 1.455 59.759 58.200 0.173 0.000 0.957 108 S CB -0.495 62.769 63.200 0.107 0.000 0.773 108 S HN 2.444 nan 8.310 nan 0.000 0.507 109 G N -0.216 108.608 108.800 0.040 0.000 3.190 109 G HA2 0.098 4.058 3.960 -0.000 0.000 0.686 109 G HA3 0.098 4.058 3.960 -0.000 0.000 0.686 109 G C -0.475 174.328 174.900 -0.162 0.000 1.033 109 G CA -0.271 44.633 45.100 -0.327 0.000 0.797 109 G HN 0.557 nan 8.290 nan 0.000 0.567 110 T N 2.216 116.754 114.554 -0.026 0.000 2.771 110 T HA 0.601 4.951 4.350 -0.000 0.000 0.281 110 T C 0.670 175.420 174.700 0.084 0.000 0.982 110 T CA -0.526 61.607 62.100 0.056 0.000 0.978 110 T CB 1.368 70.313 68.868 0.129 0.000 0.930 110 T HN 0.842 nan 8.240 nan 0.000 0.447 111 R N 3.687 124.217 120.500 0.049 0.000 2.297 111 R HA 0.635 4.975 4.340 -0.000 0.000 0.308 111 R C -0.965 175.385 176.300 0.082 0.000 1.029 111 R CA -0.605 55.539 56.100 0.073 0.000 0.929 111 R CB 0.437 30.756 30.300 0.032 0.000 1.046 111 R HN 0.607 nan 8.270 nan 0.000 0.461 112 L N 4.305 125.604 121.223 0.126 0.000 2.329 112 L HA 0.729 5.069 4.340 -0.000 0.000 0.279 112 L C -1.368 175.552 176.870 0.082 0.000 1.014 112 L CA -0.645 54.239 54.840 0.073 0.000 0.814 112 L CB 1.775 43.859 42.059 0.041 0.000 1.257 112 L HN 0.766 nan 8.230 nan 0.000 0.424 113 L N 6.125 127.377 121.223 0.048 0.000 2.408 113 L HA 0.525 4.865 4.340 -0.000 0.000 0.257 113 L C -0.666 176.224 176.870 0.033 0.000 1.053 113 L CA -0.535 54.333 54.840 0.046 0.000 0.922 113 L CB 1.200 43.281 42.059 0.037 0.000 1.261 113 L HN 0.536 nan 8.230 nan 0.000 0.458 114 V N 2.910 122.845 119.914 0.036 0.000 2.389 114 V HA 0.805 4.924 4.120 -0.000 0.000 0.264 114 V C 0.590 176.692 176.094 0.013 0.000 1.049 114 V CA 0.372 62.685 62.300 0.020 0.000 0.932 114 V CB 0.981 32.817 31.823 0.021 0.000 1.011 114 V HN 1.287 nan 8.190 nan 0.000 0.475 115 R N 5.231 125.735 120.500 0.006 0.000 2.596 115 R HA 0.871 5.211 4.340 -0.000 0.000 0.267 115 R C -2.192 174.099 176.300 -0.015 0.000 1.026 115 R CA -0.760 55.337 56.100 -0.005 0.000 1.087 115 R CB -0.016 30.284 30.300 -0.001 0.000 1.132 115 R HN 0.793 nan 8.270 nan 0.000 0.531 120 N N 0.537 119.278 118.700 0.069 0.000 3.840 120 N HA 0.073 4.813 4.740 -0.000 0.000 0.110 120 N C -2.453 173.115 175.510 0.097 0.000 0.832 120 N CA 0.185 53.277 53.050 0.070 0.000 3.325 120 N CB -1.045 37.490 38.487 0.080 0.000 1.197 120 N HN 0.287 nan 8.380 nan 0.000 0.816 121 P HA 0.677 nan 4.420 nan 0.000 0.311 121 P C 0.589 177.918 177.300 0.048 0.000 1.351 121 P CA 1.968 65.124 63.100 0.094 0.000 0.841 121 P CB -0.247 31.501 31.700 0.081 0.000 2.109 122 D N -2.770 117.651 120.400 0.035 0.000 3.059 122 D HA -0.103 4.537 4.640 -0.000 0.000 0.220 122 D C -2.235 174.066 176.300 0.002 0.000 1.169 122 D CA 0.921 54.929 54.000 0.014 0.000 0.902 122 D CB -3.056 37.749 40.800 0.008 0.000 1.116 122 D HN 0.342 nan 8.370 nan 0.000 0.417 129 R N -0.169 120.346 120.500 0.026 0.000 4.019 129 R HA 0.278 4.618 4.340 -0.000 0.000 0.140 129 R C -0.730 175.582 176.300 0.020 0.000 1.486 129 R CA 0.704 56.818 56.100 0.024 0.000 1.119 129 R CB 0.063 30.375 30.300 0.021 0.000 1.357 129 R HN 0.771 nan 8.270 nan 0.000 0.449 130 D N 1.277 121.687 120.400 0.016 0.000 3.620 130 D HA -0.183 4.457 4.640 -0.000 0.000 0.237 130 D C -0.841 175.467 176.300 0.012 0.000 1.111 130 D CA 1.269 55.277 54.000 0.014 0.000 1.070 130 D CB -0.528 40.281 40.800 0.015 0.000 0.891 130 D HN 0.440 nan 8.370 nan 0.000 0.412 141 F N 0.110 119.947 119.950 -0.188 0.000 3.092 141 F HA 0.868 5.395 4.527 -0.000 0.000 0.431 141 F C 0.437 176.151 175.800 -0.144 0.000 1.096 141 F CA 0.515 58.297 58.000 -0.364 0.000 1.220 141 F CB -0.484 38.193 39.000 -0.538 0.000 2.714 141 F HN 2.399 nan 8.300 nan 0.000 0.590 145 D N 0.192 120.597 120.400 0.009 0.000 2.358 145 D HA 0.507 5.147 4.640 -0.000 0.000 0.244 145 D C 0.929 177.230 176.300 0.001 0.000 1.163 145 D CA 0.532 54.535 54.000 0.006 0.000 0.945 145 D CB 1.256 42.060 40.800 0.006 0.000 1.152 145 D HN 1.150 nan 8.370 nan 0.000 0.451 146 S N -0.686 115.013 115.700 -0.001 0.000 2.478 146 S HA 0.155 4.625 4.470 -0.000 0.000 0.222 146 S C 2.463 177.065 174.600 0.003 0.000 1.008 146 S CA 1.175 59.373 58.200 -0.003 0.000 0.928 146 S CB 0.277 63.474 63.200 -0.007 0.000 0.781 146 S HN 0.800 nan 8.310 nan 0.000 0.518 147 Q N 1.235 121.038 119.800 0.004 0.000 2.365 147 Q HA 0.190 4.530 4.340 -0.000 0.000 0.203 147 Q C 1.489 177.493 176.000 0.008 0.000 0.929 147 Q CA 0.705 56.512 55.803 0.007 0.000 0.948 147 Q CB -1.216 27.525 28.738 0.005 0.000 1.043 147 Q HN 0.536 nan 8.270 nan 0.000 0.505 148 T N 0.817 115.376 114.554 0.008 0.000 4.399 148 T HA 0.075 4.425 4.350 -0.000 0.000 0.207 148 T C 0.764 175.472 174.700 0.015 0.000 0.948 148 T CA 0.886 62.992 62.100 0.010 0.000 2.140 148 T CB -0.056 68.817 68.868 0.008 0.000 1.283 148 T HN 0.783 nan 8.240 nan 0.000 0.301 154 K N -0.312 120.093 120.400 0.007 0.000 1.169 154 K HA 0.400 4.719 4.320 -0.000 0.000 0.081 154 K C 0.355 176.962 176.600 0.013 0.000 2.328 154 K CA 1.366 57.660 56.287 0.011 0.000 0.961 154 K CB -2.115 30.389 32.500 0.007 0.000 2.569 154 K HN 1.161 nan 8.250 nan 0.000 0.316 158 V N 2.050 121.997 119.914 0.054 0.000 2.531 158 V HA 0.540 4.660 4.120 -0.000 0.000 0.301 158 V C 0.009 176.231 176.094 0.213 0.000 1.034 158 V CA -1.213 61.172 62.300 0.143 0.000 0.865 158 V CB 1.093 32.977 31.823 0.102 0.000 0.995 158 V HN 0.545 nan 8.190 nan 0.000 0.424 159 Y N 2.313 122.576 120.300 -0.062 0.000 2.569 159 Y HA 0.679 5.229 4.550 -0.000 0.000 0.332 159 Y C 0.348 176.191 175.900 -0.096 0.000 1.120 159 Y CA -0.923 57.134 58.100 -0.073 0.000 1.416 159 Y CB 0.227 38.640 38.460 -0.078 0.000 1.210 159 Y HN 0.561 nan 8.280 nan 0.000 0.528 160 I N 3.958 124.547 120.570 0.033 0.000 2.347 160 I HA 0.240 4.410 4.170 -0.000 0.000 0.283 160 I C 0.854 176.938 176.117 -0.055 0.000 1.058 160 I CA -0.597 60.672 61.300 -0.053 0.000 1.202 160 I CB -0.098 37.891 38.000 -0.018 0.000 1.386 160 I HN 0.915 nan 8.210 nan 0.000 0.475 161 T N 1.846 116.326 114.554 -0.122 0.000 5.190 161 T HA 0.545 4.895 4.350 -0.000 0.000 0.444 161 T C 0.427 175.112 174.700 -0.025 0.000 0.994 161 T CA 1.144 63.199 62.100 -0.075 0.000 0.953 161 T CB -0.095 68.705 68.868 -0.113 0.000 1.333 161 T HN 2.116 nan 8.240 nan 0.000 0.430 162 D N -2.385 118.013 120.400 -0.003 0.000 2.807 162 D HA 0.606 5.246 4.640 -0.000 0.000 0.279 162 D C -0.501 175.819 176.300 0.033 0.000 1.247 162 D CA -0.297 53.712 54.000 0.015 0.000 0.749 162 D CB 0.100 40.909 40.800 0.016 0.000 1.264 162 D HN 0.834 nan 8.370 nan 0.000 0.421 163 K N -0.838 119.582 120.400 0.034 0.000 2.155 163 K HA 0.943 5.263 4.320 -0.000 0.000 0.237 163 K C 0.477 177.096 176.600 0.032 0.000 1.040 163 K CA 0.451 56.761 56.287 0.038 0.000 0.912 163 K CB 0.985 33.504 32.500 0.031 0.000 1.137 163 K HN 1.163 nan 8.250 nan 0.000 0.498 164 T N -0.921 113.649 114.554 0.027 0.000 2.830 164 T HA 0.501 4.851 4.350 -0.000 0.000 0.322 164 T C -1.395 173.308 174.700 0.004 0.000 1.501 164 T CA -0.491 61.620 62.100 0.018 0.000 1.036 164 T CB 1.527 70.410 68.868 0.025 0.000 1.379 164 T HN 0.630 nan 8.240 nan 0.000 0.493 165 V N 1.472 121.383 119.914 -0.006 0.000 2.680 165 V HA 0.891 5.010 4.120 -0.000 0.000 0.309 165 V C 1.127 177.202 176.094 -0.032 0.000 1.052 165 V CA -0.651 61.632 62.300 -0.029 0.000 0.908 165 V CB 0.924 32.728 31.823 -0.032 0.000 1.001 165 V HN 1.015 nan 8.190 nan 0.000 0.431 166 L N 1.170 122.360 121.223 -0.056 0.000 2.471 166 L HA 0.579 4.918 4.340 -0.000 0.000 0.186 166 L C 0.988 177.825 176.870 -0.055 0.000 1.191 166 L CA 1.394 56.208 54.840 -0.044 0.000 0.835 166 L CB -1.112 40.927 42.059 -0.034 0.000 1.092 166 L HN 1.094 nan 8.230 nan 0.000 0.495 167 D N -0.704 119.636 120.400 -0.099 0.000 3.916 167 D HA -0.171 4.469 4.640 -0.000 0.000 0.250 167 D C -0.038 176.241 176.300 -0.036 0.000 1.058 167 D CA 0.520 54.467 54.000 -0.088 0.000 1.130 167 D CB -1.574 39.187 40.800 -0.065 0.000 0.913 167 D HN 0.618 nan 8.370 nan 0.000 0.418 168 M N 2.284 121.878 119.600 -0.011 0.000 3.593 168 M HA 0.209 4.689 4.480 -0.000 0.000 0.204 168 M C 1.991 178.308 176.300 0.029 0.000 1.569 168 M CA 0.781 56.103 55.300 0.036 0.000 1.694 168 M CB -0.636 32.025 32.600 0.101 0.000 1.149 168 M HN 0.614 nan 8.290 nan 0.000 0.552 169 R N 0.469 120.974 120.500 0.009 0.000 3.188 169 R HA -0.263 4.077 4.340 -0.000 0.000 0.678 169 R C 1.379 177.687 176.300 0.014 0.000 0.241 169 R CA 2.486 58.589 56.100 0.006 0.000 2.074 169 R CB -2.127 28.177 30.300 0.007 0.000 0.714 169 R HN 0.629 nan 8.270 nan 0.000 0.670 170 S N 0.627 116.336 115.700 0.015 0.000 2.672 170 S HA 0.236 4.706 4.470 -0.000 0.000 0.250 170 S C 1.148 175.764 174.600 0.028 0.000 0.975 170 S CA 1.145 59.355 58.200 0.018 0.000 0.971 170 S CB -1.459 61.750 63.200 0.015 0.000 0.765 170 S HN 1.157 nan 8.310 nan 0.000 0.543 171 M N 0.131 119.755 119.600 0.040 0.000 2.368 171 M HA 0.597 5.076 4.480 -0.000 0.000 0.311 171 M C 0.536 176.884 176.300 0.080 0.000 1.168 171 M CA -0.090 55.247 55.300 0.062 0.000 1.044 171 M CB -0.757 31.893 32.600 0.084 0.000 1.506 171 M HN 0.333 nan 8.290 nan 0.000 0.475 172 D N 0.735 121.193 120.400 0.098 0.000 2.994 172 D HA 0.529 5.168 4.640 -0.000 0.000 0.240 172 D C -0.835 175.612 176.300 0.245 0.000 1.195 172 D CA 0.084 54.155 54.000 0.117 0.000 0.957 172 D CB -0.562 40.287 40.800 0.081 0.000 1.105 172 D HN 1.040 nan 8.370 nan 0.000 0.477 173 F N -1.238 118.711 119.950 -0.001 0.000 2.829 173 F HA 0.538 5.065 4.527 -0.000 0.000 0.319 173 F C -0.957 174.843 175.800 -0.001 0.000 1.153 173 F CA -0.447 57.552 58.000 -0.002 0.000 0.912 173 F CB 0.759 39.758 39.000 -0.003 0.000 1.292 173 F HN 0.344 nan 8.300 nan 0.000 0.447 174 K N 1.279 121.071 120.400 -1.012 0.000 2.587 174 K HA 0.851 5.171 4.320 -0.000 0.000 0.276 174 K C -1.413 174.571 176.600 -1.026 0.000 0.956 174 K CA -0.322 55.563 56.287 -0.670 0.000 0.857 174 K CB 1.232 33.522 32.500 -0.350 0.000 1.431 174 K HN 1.558 nan 8.250 nan 0.000 0.420 175 S N -1.673 113.732 115.700 -0.492 0.000 2.671 175 S HA 0.890 5.360 4.470 -0.000 0.000 0.299 175 S C 0.077 174.591 174.600 -0.145 0.000 1.116 175 S CA -0.018 57.993 58.200 -0.314 0.000 0.912 175 S CB 1.603 64.762 63.200 -0.069 0.000 1.130 175 S HN 2.027 nan 8.310 nan 0.000 0.501 176 N N -0.001 118.653 118.700 -0.076 0.000 2.430 176 N HA 0.741 5.481 4.740 -0.000 0.000 0.290 176 N C -0.845 174.662 175.510 -0.004 0.000 1.063 176 N CA -0.285 52.743 53.050 -0.036 0.000 0.883 176 N CB 1.767 40.232 38.487 -0.037 0.000 1.465 176 N HN 1.552 nan 8.380 nan 0.000 0.493 177 S N -0.589 115.119 115.700 0.013 0.000 2.578 177 S HA 0.831 5.301 4.470 -0.000 0.000 0.285 177 S C -0.316 174.322 174.600 0.064 0.000 1.126 177 S CA -0.151 58.067 58.200 0.030 0.000 0.878 177 S CB 0.674 63.887 63.200 0.022 0.000 1.091 177 S HN 1.836 nan 8.310 nan 0.000 0.450 178 A N 1.374 124.261 122.820 0.112 0.000 2.239 178 A HA 0.933 5.253 4.320 -0.000 0.000 0.303 178 A C -0.541 177.203 177.584 0.267 0.000 1.114 178 A CA -0.928 51.211 52.037 0.169 0.000 0.871 178 A CB 0.748 19.870 19.000 0.204 0.000 1.201 178 A HN 1.535 nan 8.150 nan 0.000 0.506 179 V N 0.178 120.224 119.914 0.220 0.000 2.555 179 V HA 0.613 4.733 4.120 -0.000 0.000 0.283 179 V C 0.175 176.250 176.094 -0.031 0.000 1.020 179 V CA 0.509 62.941 62.300 0.219 0.000 0.883 179 V CB -0.401 31.500 31.823 0.130 0.000 1.030 179 V HN 2.561 nan 8.190 nan 0.000 0.448 184 K N 0.936 121.286 120.400 -0.083 0.000 2.627 184 K HA 0.625 4.945 4.320 -0.000 0.000 0.269 184 K C 1.507 178.099 176.600 -0.013 0.000 1.029 184 K CA 0.904 57.166 56.287 -0.042 0.000 1.026 184 K CB 0.860 33.334 32.500 -0.043 0.000 1.350 184 K HN 1.010 nan 8.250 nan 0.000 0.506 185 S N -1.189 114.508 115.700 -0.005 0.000 4.034 185 S HA -0.363 4.107 4.470 -0.000 0.000 0.538 185 S C 0.627 175.237 174.600 0.017 0.000 0.927 185 S CA 1.531 59.735 58.200 0.007 0.000 3.399 185 S CB -2.515 60.692 63.200 0.011 0.000 2.347 185 S HN 1.305 nan 8.310 nan 0.000 0.474 186 D N -1.903 118.515 120.400 0.029 0.000 2.764 186 D HA 0.655 5.295 4.640 -0.000 0.000 0.293 186 D C -0.094 176.238 176.300 0.054 0.000 1.287 186 D CA -0.364 53.660 54.000 0.040 0.000 0.768 186 D CB -0.253 40.566 40.800 0.032 0.000 1.288 186 D HN 1.485 nan 8.370 nan 0.000 0.426 191 N N -3.106 115.651 118.700 0.096 0.000 2.915 191 N HA 0.015 4.755 4.740 -0.000 0.000 0.159 191 N C 0.542 176.111 175.510 0.098 0.000 1.235 191 N CA 1.441 54.539 53.050 0.079 0.000 1.997 191 N CB -1.282 37.237 38.487 0.054 0.000 1.121 191 N HN 0.894 nan 8.380 nan 0.000 0.773 192 A N 0.142 123.061 122.820 0.165 0.000 1.909 192 A HA 0.408 4.728 4.320 -0.000 0.000 0.209 192 A C 0.780 178.390 177.584 0.044 0.000 1.247 192 A CA 0.631 52.721 52.037 0.088 0.000 0.660 192 A CB -0.507 18.524 19.000 0.052 0.000 0.910 192 A HN 0.149 nan 8.150 nan 0.000 0.465 193 F N 2.566 122.471 119.950 -0.075 0.000 2.708 193 F HA 0.050 4.577 4.527 -0.000 0.000 0.299 193 F C 0.335 176.108 175.800 -0.045 0.000 1.289 193 F CA -0.692 57.264 58.000 -0.074 0.000 1.444 193 F CB -1.142 37.821 39.000 -0.061 0.000 1.086 193 F HN 0.143 nan 8.300 nan 0.000 0.528 194 N N 2.595 121.359 118.700 0.106 0.000 2.453 194 N HA -0.143 4.597 4.740 -0.000 0.000 0.302 194 N C -0.213 175.324 175.510 0.045 0.000 1.241 194 N CA 0.471 53.559 53.050 0.064 0.000 1.129 194 N CB -0.527 37.983 38.487 0.039 0.000 1.482 194 N HN 0.555 nan 8.380 nan 0.000 0.494 195 N N -0.126 118.609 118.700 0.058 0.000 2.396 195 N HA 0.393 5.133 4.740 -0.000 0.000 0.275 195 N C -1.425 174.110 175.510 0.041 0.000 1.218 195 N CA -0.471 52.603 53.050 0.041 0.000 0.812 195 N CB 1.266 39.777 38.487 0.040 0.000 1.592 195 N HN 0.307 nan 8.380 nan 0.000 0.480 200 E N 0.005 120.197 120.200 -0.014 0.000 2.572 200 E HA 0.093 4.443 4.350 -0.000 0.000 0.220 200 E C -0.368 176.220 176.600 -0.020 0.000 0.945 200 E CA -0.070 56.322 56.400 -0.014 0.000 1.070 200 E CB 0.442 30.136 29.700 -0.010 0.000 1.090 200 E HN 0.652 nan 8.360 nan 0.000 0.506 201 D N 0.871 121.254 120.400 -0.028 0.000 2.302 201 D HA 0.037 4.676 4.640 -0.000 0.000 0.248 201 D C -0.048 176.229 176.300 -0.039 0.000 1.094 201 D CA 0.013 53.989 54.000 -0.041 0.000 0.897 201 D CB 1.684 42.447 40.800 -0.062 0.000 1.200 201 D HN -0.145 nan 8.370 nan 0.000 0.429 202 T N 0.578 115.108 114.554 -0.041 0.000 3.928 202 T HA 0.312 4.662 4.350 -0.000 0.000 0.247 202 T C 0.166 174.844 174.700 -0.036 0.000 0.955 202 T CA 0.270 62.350 62.100 -0.034 0.000 0.935 202 T CB -1.613 67.235 68.868 -0.033 0.000 1.180 202 T HN 0.398 nan 8.240 nan 0.000 0.660 203 F N 0.000 119.928 119.950 -0.036 0.000 2.286 203 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 203 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 203 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574