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 1jhj_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATPNKTPPGA DPKQLERTGT VREIGSQAVW SLSSCKPGFG VDQLRDDNLE DATA SEQUENCE TYWQSDGSQP HLVNIQFRRK TTVKTLCIYA DYKSDESYTP SKISVRVGNN DATA SEQUENCE FHNLQEIRQL ELVEPSGWIH VPLTDNHKKP TRTFMIQIAV LANHQNGRDT DATA SEQUENCE HMRQIKIYTP V 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.009 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 T N 3.613 118.169 114.554 0.003 0.000 3.053 3 T HA 0.453 4.804 4.350 0.002 0.000 0.363 3 T C -1.661 173.032 174.700 -0.012 0.000 1.239 3 T CA -0.859 61.234 62.100 -0.011 0.000 1.071 3 T CB 1.088 69.937 68.868 -0.031 0.000 1.089 3 T HN 0.512 nan 8.240 nan 0.000 0.527 4 P HA -0.140 nan 4.420 nan 0.000 0.216 4 P C 0.883 178.177 177.300 -0.009 0.000 1.150 4 P CA 1.285 64.382 63.100 -0.006 0.000 0.843 4 P CB 0.188 31.886 31.700 -0.004 0.000 0.787 5 N N 0.048 118.739 118.700 -0.015 0.000 2.279 5 N HA 0.003 4.744 4.740 0.002 0.000 0.226 5 N C 0.312 175.809 175.510 -0.021 0.000 1.126 5 N CA -0.265 52.775 53.050 -0.016 0.000 0.846 5 N CB -0.485 37.991 38.487 -0.018 0.000 1.050 5 N HN 0.296 nan 8.380 nan 0.000 0.502 6 K N 0.059 120.445 120.400 -0.025 0.000 2.380 6 K HA 0.098 4.419 4.320 0.002 0.000 0.267 6 K C -0.586 176.006 176.600 -0.014 0.000 0.990 6 K CA -0.130 56.138 56.287 -0.031 0.000 0.946 6 K CB 0.140 32.616 32.500 -0.039 0.000 0.937 6 K HN -0.149 nan 8.250 nan 0.000 0.491 7 T N 4.602 119.151 114.554 -0.008 0.000 2.817 7 T HA 0.118 4.469 4.350 0.002 0.000 0.295 7 T C -2.253 172.455 174.700 0.012 0.000 0.958 7 T CA -0.805 61.300 62.100 0.008 0.000 1.157 7 T CB 0.404 69.284 68.868 0.020 0.000 0.898 7 T HN 0.500 nan 8.240 nan 0.000 0.536 8 P HA 0.196 nan 4.420 nan 0.000 0.268 8 P C -2.193 175.129 177.300 0.038 0.000 1.205 8 P CA -1.239 61.874 63.100 0.022 0.000 0.771 8 P CB -0.200 31.510 31.700 0.017 0.000 0.858 9 P HA 0.146 nan 4.420 nan 0.000 0.275 9 P C 0.231 177.591 177.300 0.099 0.000 1.227 9 P CA 0.088 63.233 63.100 0.076 0.000 0.781 9 P CB 0.830 32.572 31.700 0.071 0.000 0.906 10 G N 1.042 109.948 108.800 0.176 0.000 2.537 10 G HA2 0.532 4.493 3.960 0.002 0.000 0.297 10 G HA3 0.532 4.493 3.960 0.002 0.000 0.297 10 G C -0.508 174.469 174.900 0.128 0.000 1.310 10 G CA -0.569 44.590 45.100 0.097 0.000 1.027 10 G HN 0.664 nan 8.290 nan 0.000 0.505 11 A N -0.450 122.322 122.820 -0.081 0.000 2.386 11 A HA 0.419 4.740 4.320 0.002 0.000 0.248 11 A C 0.272 177.925 177.584 0.115 0.000 1.082 11 A CA -0.206 51.827 52.037 -0.007 0.000 0.789 11 A CB 0.344 19.259 19.000 -0.141 0.000 1.025 11 A HN 0.584 nan 8.150 nan 0.000 0.490 12 D N 1.644 122.069 120.400 0.041 0.000 2.371 12 D HA 0.199 4.841 4.640 0.002 0.000 0.256 12 D C -1.666 174.484 176.300 -0.249 0.000 1.193 12 D CA -1.697 52.247 54.000 -0.093 0.000 0.881 12 D CB 1.059 41.887 40.800 0.046 0.000 1.143 12 D HN 0.096 nan 8.370 nan 0.000 0.473 13 P HA -0.138 nan 4.420 nan 0.000 0.219 13 P C 0.931 178.082 177.300 -0.248 0.000 1.146 13 P CA 1.355 64.180 63.100 -0.458 0.000 0.808 13 P CB 0.253 31.576 31.700 -0.628 0.000 0.779 14 K N -0.601 119.702 120.400 -0.163 0.000 2.097 14 K HA -0.163 4.158 4.320 0.002 0.000 0.206 14 K C 2.141 178.703 176.600 -0.065 0.000 1.049 14 K CA 1.054 57.304 56.287 -0.063 0.000 0.933 14 K CB -0.377 32.114 32.500 -0.015 0.000 0.717 14 K HN 0.159 nan 8.250 nan 0.000 0.442 15 Q N 0.810 120.566 119.800 -0.073 0.000 2.084 15 Q HA -0.152 4.189 4.340 0.002 0.000 0.202 15 Q C 2.208 178.158 176.000 -0.084 0.000 0.978 15 Q CA 1.061 56.829 55.803 -0.058 0.000 0.844 15 Q CB -0.464 28.246 28.738 -0.047 0.000 0.898 15 Q HN 0.220 nan 8.270 nan 0.000 0.426 16 L N 1.449 122.590 121.223 -0.138 0.000 2.017 16 L HA -0.157 4.184 4.340 0.002 0.000 0.208 16 L C 1.941 178.717 176.870 -0.156 0.000 1.073 16 L CA 1.860 56.589 54.840 -0.185 0.000 0.745 16 L CB -0.602 41.254 42.059 -0.340 0.000 0.894 16 L HN 0.187 nan 8.230 nan 0.000 0.432 17 E N -0.777 119.342 120.200 -0.134 0.000 2.110 17 E HA -0.214 4.137 4.350 0.002 0.000 0.193 17 E C 2.140 178.726 176.600 -0.024 0.000 0.988 17 E CA 1.062 57.438 56.400 -0.041 0.000 0.804 17 E CB -0.126 29.591 29.700 0.028 0.000 0.745 17 E HN 0.478 nan 8.360 nan 0.000 0.458 18 R N 0.306 120.788 120.500 -0.030 0.000 2.285 18 R HA -0.059 4.283 4.340 0.002 0.000 0.213 18 R C 2.238 178.525 176.300 -0.022 0.000 1.068 18 R CA 1.403 57.493 56.100 -0.018 0.000 1.004 18 R CB -0.229 30.062 30.300 -0.015 0.000 0.873 18 R HN 0.246 nan 8.270 nan 0.000 0.467 19 T N -3.197 111.337 114.554 -0.034 0.000 3.088 19 T HA 0.084 4.436 4.350 0.002 0.000 0.259 19 T C 1.502 176.188 174.700 -0.023 0.000 1.122 19 T CA 0.559 62.640 62.100 -0.031 0.000 1.095 19 T CB 0.325 69.167 68.868 -0.044 0.000 0.930 19 T HN 0.349 nan 8.240 nan 0.000 0.508 20 G N 1.473 110.262 108.800 -0.018 0.000 2.187 20 G HA2 -0.335 3.626 3.960 0.002 0.000 0.261 20 G HA3 -0.335 3.626 3.960 0.002 0.000 0.261 20 G C 0.873 175.768 174.900 -0.007 0.000 1.000 20 G CA 1.044 46.140 45.100 -0.007 0.000 0.718 20 G HN 0.966 nan 8.290 nan 0.000 0.519 21 T N -3.164 111.379 114.554 -0.019 0.000 3.044 21 T HA 0.500 4.851 4.350 0.002 0.000 0.250 21 T C 0.916 175.611 174.700 -0.008 0.000 1.081 21 T CA 0.939 63.029 62.100 -0.017 0.000 1.040 21 T CB 0.496 69.347 68.868 -0.029 0.000 0.962 21 T HN 1.576 nan 8.240 nan 0.000 0.506 22 V N -1.715 118.199 119.914 -0.000 0.000 3.102 22 V HA 0.791 4.912 4.120 0.002 0.000 0.312 22 V C -0.911 175.257 176.094 0.124 0.000 1.135 22 V CA -1.780 60.551 62.300 0.051 0.000 1.022 22 V CB 2.186 34.004 31.823 -0.009 0.000 1.056 22 V HN 0.289 nan 8.190 nan 0.000 0.436 23 R N 1.032 121.645 120.500 0.188 0.000 2.575 23 R HA 0.432 4.773 4.340 0.002 0.000 0.293 23 R C -0.812 175.587 176.300 0.165 0.000 0.983 23 R CA -0.480 55.715 56.100 0.157 0.000 0.887 23 R CB 1.902 32.243 30.300 0.068 0.000 1.184 23 R HN 0.963 nan 8.270 nan 0.000 0.445 24 E N 5.408 125.646 120.200 0.062 0.000 2.290 24 E HA 0.071 4.423 4.350 0.002 0.000 0.277 24 E C 0.330 176.872 176.600 -0.096 0.000 1.035 24 E CA -0.030 56.206 56.400 -0.273 0.000 0.873 24 E CB 0.832 30.355 29.700 -0.295 0.000 1.029 24 E HN 0.678 nan 8.360 nan 0.000 0.419 25 I N 1.379 121.907 120.570 -0.069 0.000 3.936 25 I HA 0.386 4.557 4.170 0.002 0.000 0.330 25 I C 1.274 177.510 176.117 0.199 0.000 1.509 25 I CA -0.397 60.940 61.300 0.062 0.000 1.126 25 I CB 0.573 38.600 38.000 0.046 0.000 1.115 25 I HN 0.446 nan 8.210 nan 0.000 0.424 26 G N 1.968 110.882 108.800 0.191 0.000 2.462 26 G HA2 -0.280 3.681 3.960 0.002 0.000 0.220 26 G HA3 -0.280 3.681 3.960 0.002 0.000 0.220 26 G C 1.670 176.812 174.900 0.403 0.000 1.121 26 G CA 1.189 46.536 45.100 0.412 0.000 0.758 26 G HN 0.601 nan 8.290 nan 0.000 0.559 27 S N -0.043 115.777 115.700 0.199 0.000 2.474 27 S HA -0.082 4.389 4.470 0.002 0.000 0.235 27 S C 1.942 176.640 174.600 0.163 0.000 0.997 27 S CA 1.216 59.497 58.200 0.136 0.000 0.949 27 S CB -0.176 63.060 63.200 0.060 0.000 0.766 27 S HN 0.568 nan 8.310 nan 0.000 0.517 28 Q N 0.685 120.616 119.800 0.218 0.000 2.403 28 Q HA 0.451 4.792 4.340 0.002 0.000 0.203 28 Q C 0.670 176.802 176.000 0.220 0.000 0.932 28 Q CA 0.431 56.374 55.803 0.233 0.000 0.945 28 Q CB 0.199 29.106 28.738 0.281 0.000 1.045 28 Q HN 0.728 nan 8.270 nan 0.000 0.511 29 A N 0.651 123.521 122.820 0.083 0.000 2.299 29 A HA 0.602 4.923 4.320 0.002 0.000 0.332 29 A C -0.314 177.239 177.584 -0.053 0.000 1.131 29 A CA -0.762 51.096 52.037 -0.300 0.000 0.844 29 A CB 1.073 19.476 19.000 -0.996 0.000 1.251 29 A HN 0.087 nan 8.150 nan 0.000 0.486 30 V N -2.220 117.599 119.914 -0.159 0.000 2.407 30 V HA 0.626 4.747 4.120 0.002 0.000 0.278 30 V C -1.125 174.923 176.094 -0.076 0.000 1.037 30 V CA -0.732 61.569 62.300 0.001 0.000 0.900 30 V CB 0.228 32.044 31.823 -0.012 0.000 0.983 30 V HN 0.713 nan 8.190 nan 0.000 0.459 31 W N 3.048 124.270 121.300 -0.131 0.000 2.520 31 W HA 0.775 5.436 4.660 0.002 0.000 0.323 31 W C 0.392 176.847 176.519 -0.107 0.000 1.062 31 W CA -0.158 57.103 57.345 -0.140 0.000 1.215 31 W CB 1.966 31.338 29.460 -0.147 0.000 1.340 31 W HN 0.905 nan 8.180 nan 0.000 0.516 32 S N 2.356 118.105 115.700 0.081 0.000 2.595 32 S HA 0.881 5.352 4.470 0.002 0.000 0.281 32 S C -1.361 173.236 174.600 -0.006 0.000 1.117 32 S CA -1.004 57.225 58.200 0.049 0.000 0.873 32 S CB 1.443 64.685 63.200 0.070 0.000 1.108 32 S HN 0.394 nan 8.310 nan 0.000 0.477 33 L N 1.827 123.033 121.223 -0.028 0.000 2.370 33 L HA 0.493 4.835 4.340 0.002 0.000 0.266 33 L C 1.408 178.329 176.870 0.085 0.000 1.002 33 L CA -0.843 53.952 54.840 -0.075 0.000 0.818 33 L CB 2.451 44.359 42.059 -0.252 0.000 1.325 33 L HN 1.001 nan 8.230 nan 0.000 0.418 34 S N 0.004 115.814 115.700 0.184 0.000 2.399 34 S HA -0.042 4.429 4.470 0.002 0.000 0.231 34 S C 0.637 175.381 174.600 0.240 0.000 1.022 34 S CA 0.741 59.073 58.200 0.220 0.000 0.983 34 S CB -0.214 63.154 63.200 0.280 0.000 0.803 34 S HN 0.779 nan 8.310 nan 0.000 0.480 35 S N -0.813 115.090 115.700 0.338 0.000 2.595 35 S HA 0.693 5.164 4.470 0.002 0.000 0.270 35 S C -0.742 174.129 174.600 0.451 0.000 1.145 35 S CA -0.631 57.755 58.200 0.311 0.000 0.825 35 S CB 1.090 64.454 63.200 0.273 0.000 1.107 35 S HN 1.326 nan 8.310 nan 0.000 0.461 36 C N -0.404 119.101 119.300 0.342 0.000 3.249 36 C HA 0.869 5.331 4.460 0.002 0.000 0.350 36 C C -1.489 173.653 174.990 0.253 0.000 1.431 36 C CA -0.867 58.397 59.018 0.409 0.000 1.209 36 C CB 0.783 28.771 27.740 0.414 0.000 1.546 36 C HN 1.355 nan 8.230 nan 0.000 0.450 37 K N 0.677 121.241 120.400 0.273 0.000 2.324 37 K HA 0.649 4.970 4.320 0.002 0.000 0.253 37 K C -2.933 173.846 176.600 0.299 0.000 0.932 37 K CA -1.342 55.080 56.287 0.225 0.000 0.799 37 K CB 1.847 34.425 32.500 0.131 0.000 1.154 37 K HN 0.503 nan 8.250 nan 0.000 0.425 38 P HA -0.014 nan 4.420 nan 0.000 0.258 38 P C 0.150 177.533 177.300 0.138 0.000 1.172 38 P CA 1.278 64.466 63.100 0.146 0.000 0.762 38 P CB 0.505 32.265 31.700 0.101 0.000 0.764 39 G N 2.103 110.874 108.800 -0.049 0.000 2.157 39 G HA2 -0.260 3.702 3.960 0.002 0.000 0.248 39 G HA3 -0.260 3.702 3.960 0.002 0.000 0.248 39 G C 0.017 174.467 174.900 -0.751 0.000 0.979 39 G CA -0.488 44.387 45.100 -0.376 0.000 0.650 39 G HN 0.445 nan 8.290 nan 0.000 0.529 40 F N 0.605 120.529 119.950 -0.044 0.000 2.708 40 F HA 0.595 5.123 4.527 0.002 0.000 0.344 40 F C 0.901 176.809 175.800 0.181 0.000 1.447 40 F CA -0.067 57.916 58.000 -0.028 0.000 1.140 40 F CB 1.077 40.046 39.000 -0.051 0.000 1.657 40 F HN 0.382 nan 8.300 nan 0.000 0.598 41 G N -0.283 108.632 108.800 0.192 0.000 3.137 41 G HA2 0.373 4.334 3.960 0.002 0.000 0.196 41 G HA3 0.373 4.334 3.960 0.002 0.000 0.196 41 G C 0.567 175.445 174.900 -0.037 0.000 1.135 41 G CA -0.324 44.860 45.100 0.139 0.000 0.803 41 G HN -0.098 nan 8.290 nan 0.000 0.619 42 V N 1.357 121.191 119.914 -0.132 0.000 2.282 42 V HA -0.159 3.962 4.120 0.002 0.000 0.249 42 V C 2.507 178.458 176.094 -0.238 0.000 1.057 42 V CA 2.588 64.763 62.300 -0.209 0.000 1.032 42 V CB -0.524 31.187 31.823 -0.186 0.000 0.645 42 V HN 0.562 nan 8.190 nan 0.000 0.447 43 D N -0.309 119.981 120.400 -0.184 0.000 2.182 43 D HA -0.186 4.455 4.640 0.002 0.000 0.201 43 D C 2.213 178.407 176.300 -0.176 0.000 0.986 43 D CA 1.150 55.036 54.000 -0.190 0.000 0.847 43 D CB -0.224 40.482 40.800 -0.157 0.000 0.942 43 D HN 0.461 nan 8.370 nan 0.000 0.467 44 Q N -0.424 119.292 119.800 -0.141 0.000 2.482 44 Q HA 0.150 4.492 4.340 0.002 0.000 0.209 44 Q C 1.743 177.708 176.000 -0.059 0.000 0.961 44 Q CA 0.191 55.925 55.803 -0.115 0.000 0.945 44 Q CB 0.127 28.789 28.738 -0.127 0.000 1.012 44 Q HN 0.318 nan 8.270 nan 0.000 0.515 45 L N -0.773 120.393 121.223 -0.095 0.000 2.616 45 L HA 0.180 4.521 4.340 0.002 0.000 0.229 45 L C 1.148 177.917 176.870 -0.169 0.000 1.110 45 L CA 0.118 54.913 54.840 -0.076 0.000 0.884 45 L CB 0.374 42.378 42.059 -0.091 0.000 1.115 45 L HN 0.024 nan 8.230 nan 0.000 0.481 46 R N -0.338 120.021 120.500 -0.236 0.000 2.509 46 R HA 0.073 4.414 4.340 0.002 0.000 0.297 46 R C 0.539 176.746 176.300 -0.156 0.000 0.951 46 R CA 0.257 56.203 56.100 -0.257 0.000 1.103 46 R CB 0.200 30.240 30.300 -0.433 0.000 1.283 46 R HN 0.279 nan 8.270 nan 0.000 0.534 47 D N 0.197 120.523 120.400 -0.123 0.000 2.328 47 D HA -0.046 4.596 4.640 0.002 0.000 0.226 47 D C -0.153 176.112 176.300 -0.059 0.000 1.066 47 D CA -0.091 53.851 54.000 -0.097 0.000 0.861 47 D CB -0.019 40.714 40.800 -0.111 0.000 0.912 47 D HN -0.117 nan 8.370 nan 0.000 0.521 48 D N -0.070 120.313 120.400 -0.029 0.000 2.911 48 D HA -0.205 4.437 4.640 0.002 0.000 0.227 48 D C -0.608 175.682 176.300 -0.017 0.000 1.164 48 D CA 0.686 54.692 54.000 0.009 0.000 0.782 48 D CB -1.424 39.384 40.800 0.014 0.000 1.094 48 D HN 0.378 nan 8.370 nan 0.000 0.425 49 N N 0.557 119.226 118.700 -0.052 0.000 2.483 49 N HA 0.254 4.995 4.740 0.002 0.000 0.267 49 N C 0.923 176.365 175.510 -0.114 0.000 0.998 49 N CA -0.507 52.499 53.050 -0.074 0.000 0.918 49 N CB 0.993 39.432 38.487 -0.080 0.000 1.215 49 N HN 0.006 nan 8.380 nan 0.000 0.500 50 L N 2.073 123.197 121.223 -0.165 0.000 2.610 50 L HA 0.132 4.473 4.340 0.002 0.000 0.232 50 L C 1.357 178.151 176.870 -0.127 0.000 1.149 50 L CA 0.578 55.246 54.840 -0.287 0.000 0.872 50 L CB 0.110 41.858 42.059 -0.518 0.000 0.992 50 L HN 0.535 nan 8.230 nan 0.000 0.447 51 E N -0.203 119.959 120.200 -0.063 0.000 2.385 51 E HA -0.013 4.338 4.350 0.002 0.000 0.194 51 E C 0.757 177.375 176.600 0.029 0.000 1.013 51 E CA 0.426 56.827 56.400 0.001 0.000 0.866 51 E CB 0.366 30.056 29.700 -0.015 0.000 0.832 51 E HN 0.449 nan 8.360 nan 0.000 0.500 52 T N -0.875 113.654 114.554 -0.041 0.000 2.943 52 T HA 0.487 4.838 4.350 0.002 0.000 0.284 52 T C -0.447 174.242 174.700 -0.018 0.000 1.015 52 T CA -0.837 61.173 62.100 -0.150 0.000 1.042 52 T CB 1.045 69.780 68.868 -0.221 0.000 1.055 52 T HN 0.091 nan 8.240 nan 0.000 0.500 53 Y N -1.959 118.318 120.300 -0.038 0.000 2.609 53 Y HA 0.650 5.202 4.550 0.003 0.000 0.336 53 Y C -1.339 174.646 175.900 0.141 0.000 1.129 53 Y CA -2.386 55.711 58.100 -0.004 0.000 1.040 53 Y CB 0.569 38.904 38.460 -0.208 0.000 1.310 53 Y HN 0.950 nan 8.280 nan 0.000 0.460 54 W N 3.941 125.356 121.300 0.191 0.000 2.272 54 W HA 0.596 5.258 4.660 0.003 0.000 0.318 54 W C -1.091 175.597 176.519 0.281 0.000 1.255 54 W CA -0.858 56.599 57.345 0.188 0.000 1.200 54 W CB 1.329 30.875 29.460 0.144 0.000 1.170 54 W HN 0.781 nan 8.180 nan 0.000 0.549 55 Q N 5.183 125.063 119.800 0.134 0.000 2.310 55 Q HA 0.415 4.756 4.340 0.002 0.000 0.270 55 Q C -0.149 175.652 176.000 -0.331 0.000 1.025 55 Q CA -0.566 55.156 55.803 -0.135 0.000 0.772 55 Q CB 1.466 30.209 28.738 0.008 0.000 1.253 55 Q HN 0.612 nan 8.270 nan 0.000 0.450 56 S N 2.350 117.632 115.700 -0.696 0.000 2.608 56 S HA 0.275 4.746 4.470 0.002 0.000 0.261 56 S C -0.228 174.307 174.600 -0.107 0.000 1.314 56 S CA -0.380 57.604 58.200 -0.360 0.000 0.992 56 S CB 1.095 63.801 63.200 -0.823 0.000 0.935 56 S HN 0.720 nan 8.310 nan 0.000 0.564 57 D N -0.564 119.861 120.400 0.041 0.000 2.668 57 D HA 0.526 5.167 4.640 0.002 0.000 0.247 57 D C -0.236 176.139 176.300 0.124 0.000 1.268 57 D CA 0.312 54.354 54.000 0.070 0.000 0.842 57 D CB 0.442 41.292 40.800 0.083 0.000 1.399 57 D HN 0.992 nan 8.370 nan 0.000 0.530 58 G N -0.138 108.762 108.800 0.167 0.000 2.340 58 G HA2 0.385 4.347 3.960 0.002 0.000 0.299 58 G HA3 0.385 4.347 3.960 0.002 0.000 0.299 58 G C -1.148 173.894 174.900 0.237 0.000 1.291 58 G CA -0.693 44.524 45.100 0.194 0.000 0.841 58 G HN 0.097 nan 8.290 nan 0.000 0.500 59 S N 0.303 116.081 115.700 0.130 0.000 2.565 59 S HA 0.397 4.868 4.470 0.002 0.000 0.274 59 S C 0.325 174.846 174.600 -0.131 0.000 1.309 59 S CA -0.427 57.790 58.200 0.029 0.000 1.043 59 S CB 1.153 64.361 63.200 0.012 0.000 0.939 59 S HN 0.550 nan 8.310 nan 0.000 0.504 60 Q N 2.602 122.234 119.800 -0.279 0.000 2.421 60 Q HA 0.233 4.574 4.340 0.002 0.000 0.255 60 Q C -1.959 173.921 176.000 -0.201 0.000 1.013 60 Q CA -1.251 54.270 55.803 -0.471 0.000 0.895 60 Q CB -0.124 28.423 28.738 -0.317 0.000 1.271 60 Q HN 0.430 nan 8.270 nan 0.000 0.460 61 P HA 0.100 nan 4.420 nan 0.000 0.278 61 P C -1.126 176.081 177.300 -0.156 0.000 1.238 61 P CA -0.190 62.808 63.100 -0.171 0.000 0.794 61 P CB 0.840 32.523 31.700 -0.029 0.000 0.955 62 H N 1.883 121.049 119.070 0.159 0.000 2.502 62 H HA 0.399 4.956 4.556 0.002 0.000 0.327 62 H C 0.144 175.672 175.328 0.333 0.000 1.099 62 H CA -0.233 55.979 56.048 0.273 0.000 1.323 62 H CB 0.907 30.833 29.762 0.274 0.000 1.450 62 H HN 0.297 nan 8.280 nan 0.000 0.502 63 L N 2.556 124.041 121.223 0.437 0.000 2.346 63 L HA 0.451 4.792 4.340 0.002 0.000 0.274 63 L C -0.281 176.679 176.870 0.150 0.000 1.007 63 L CA -1.079 53.923 54.840 0.270 0.000 0.818 63 L CB 2.178 44.354 42.059 0.194 0.000 1.284 63 L HN 0.202 nan 8.230 nan 0.000 0.424 64 V N 2.140 122.088 119.914 0.058 0.000 2.378 64 V HA 0.393 4.514 4.120 0.002 0.000 0.288 64 V C -0.527 175.509 176.094 -0.096 0.000 1.016 64 V CA -0.712 61.537 62.300 -0.085 0.000 0.840 64 V CB 1.535 33.318 31.823 -0.067 0.000 0.994 64 V HN 0.672 nan 8.190 nan 0.000 0.431 65 N N 5.336 123.966 118.700 -0.117 0.000 2.408 65 N HA 0.607 5.349 4.740 0.002 0.000 0.280 65 N C -0.864 174.409 175.510 -0.396 0.000 1.002 65 N CA -0.270 52.657 53.050 -0.206 0.000 0.907 65 N CB 2.598 41.062 38.487 -0.039 0.000 1.161 65 N HN 0.545 nan 8.380 nan 0.000 0.488 66 I N 2.116 122.344 120.570 -0.570 0.000 2.420 66 I HA 0.204 4.375 4.170 0.002 0.000 0.282 66 I C -0.285 175.373 176.117 -0.765 0.000 1.019 66 I CA -0.418 60.328 61.300 -0.925 0.000 1.130 66 I CB 1.076 38.424 38.000 -1.087 0.000 1.262 66 I HN 0.157 nan 8.210 nan 0.000 0.454 67 Q N 5.627 125.015 119.800 -0.686 0.000 2.331 67 Q HA 0.572 4.913 4.340 0.002 0.000 0.267 67 Q C -1.248 174.450 176.000 -0.503 0.000 1.006 67 Q CA -0.640 54.884 55.803 -0.464 0.000 0.818 67 Q CB 2.619 31.227 28.738 -0.216 0.000 1.276 67 Q HN 0.414 nan 8.270 nan 0.000 0.450 68 F N 0.521 120.447 119.950 -0.041 0.000 2.432 68 F HA 0.381 4.909 4.527 0.002 0.000 0.329 68 F C 1.526 177.379 175.800 0.089 0.000 1.076 68 F CA -0.745 57.248 58.000 -0.011 0.000 1.018 68 F CB 1.113 40.071 39.000 -0.070 0.000 1.201 68 F HN 0.491 nan 8.300 nan 0.000 0.489 69 R N 0.947 121.605 120.500 0.263 0.000 2.119 69 R HA 0.047 4.388 4.340 0.002 0.000 0.222 69 R C 0.162 176.630 176.300 0.280 0.000 1.088 69 R CA 0.662 56.895 56.100 0.221 0.000 0.984 69 R CB 0.214 30.601 30.300 0.144 0.000 0.884 69 R HN 0.798 nan 8.270 nan 0.000 0.447 70 R N 0.079 120.681 120.500 0.170 0.000 2.854 70 R HA 0.328 4.669 4.340 0.002 0.000 0.271 70 R C -1.146 174.892 176.300 -0.437 0.000 0.996 70 R CA -0.912 55.177 56.100 -0.017 0.000 0.961 70 R CB 1.076 31.350 30.300 -0.043 0.000 1.182 70 R HN -0.238 nan 8.270 nan 0.000 0.479 71 K N 1.167 121.086 120.400 -0.802 0.000 2.447 71 K HA 0.057 4.379 4.320 0.002 0.000 0.281 71 K C -0.956 175.314 176.600 -0.551 0.000 1.031 71 K CA 0.630 56.318 56.287 -0.998 0.000 1.019 71 K CB 0.572 32.658 32.500 -0.689 0.000 0.918 71 K HN 0.597 nan 8.250 nan 0.000 0.476 72 T N 2.832 117.047 114.554 -0.566 0.000 2.861 72 T HA 0.179 4.530 4.350 0.002 0.000 0.287 72 T C -0.820 173.617 174.700 -0.439 0.000 1.003 72 T CA -0.705 61.046 62.100 -0.581 0.000 0.977 72 T CB 1.673 69.849 68.868 -1.153 0.000 0.996 72 T HN 0.449 nan 8.240 nan 0.000 0.448 73 T N 3.236 117.601 114.554 -0.316 0.000 2.779 73 T HA 0.470 4.821 4.350 0.002 0.000 0.296 73 T C 0.295 174.881 174.700 -0.191 0.000 0.938 73 T CA -0.527 61.452 62.100 -0.202 0.000 1.119 73 T CB 0.105 68.893 68.868 -0.134 0.000 0.891 73 T HN 0.566 nan 8.240 nan 0.000 0.526 74 V N 1.912 121.748 119.914 -0.130 0.000 2.588 74 V HA 0.627 4.749 4.120 0.002 0.000 0.304 74 V C 0.502 176.590 176.094 -0.010 0.000 1.042 74 V CA -0.911 61.347 62.300 -0.069 0.000 0.877 74 V CB 2.110 33.904 31.823 -0.047 0.000 0.996 74 V HN 0.799 nan 8.190 nan 0.000 0.425 75 K N 2.299 122.718 120.400 0.031 0.000 2.306 75 K HA 0.354 4.676 4.320 0.002 0.000 0.200 75 K C 0.166 176.812 176.600 0.077 0.000 1.083 75 K CA 0.814 57.129 56.287 0.048 0.000 0.959 75 K CB 0.835 33.365 32.500 0.049 0.000 0.994 75 K HN 0.849 nan 8.250 nan 0.000 0.492 76 T N 1.282 115.910 114.554 0.123 0.000 2.952 76 T HA 0.367 4.718 4.350 0.002 0.000 0.305 76 T C -1.745 173.061 174.700 0.176 0.000 1.064 76 T CA -0.713 61.475 62.100 0.146 0.000 1.008 76 T CB 2.093 71.054 68.868 0.155 0.000 1.078 76 T HN 0.079 nan 8.240 nan 0.000 0.459 77 L N 2.589 123.897 121.223 0.141 0.000 2.313 77 L HA 0.774 5.115 4.340 0.002 0.000 0.283 77 L C -1.198 175.757 176.870 0.141 0.000 1.013 77 L CA -0.396 54.529 54.840 0.142 0.000 0.816 77 L CB 0.672 42.801 42.059 0.117 0.000 1.236 77 L HN 0.836 nan 8.230 nan 0.000 0.419 78 C N 5.989 125.395 119.300 0.178 0.000 2.345 78 C HA 0.674 5.135 4.460 0.002 0.000 0.323 78 C C -0.034 175.236 174.990 0.466 0.000 1.276 78 C CA -0.908 58.234 59.018 0.207 0.000 1.543 78 C CB 0.368 28.120 27.740 0.019 0.000 2.211 78 C HN 0.720 nan 8.230 nan 0.000 0.493 79 I N 2.534 123.379 120.570 0.458 0.000 2.498 79 I HA 0.310 4.482 4.170 0.002 0.000 0.290 79 I C -0.975 175.258 176.117 0.193 0.000 1.032 79 I CA -0.625 60.881 61.300 0.343 0.000 1.073 79 I CB 1.540 39.685 38.000 0.242 0.000 1.251 79 I HN 0.613 nan 8.210 nan 0.000 0.426 80 Y N 5.750 125.903 120.300 -0.245 0.000 2.335 80 Y HA 0.734 5.285 4.550 0.001 0.000 0.339 80 Y C -0.272 175.500 175.900 -0.213 0.000 0.987 80 Y CA -0.428 57.337 58.100 -0.559 0.000 1.140 80 Y CB 1.242 39.014 38.460 -1.147 0.000 1.173 80 Y HN 0.614 nan 8.280 nan 0.000 0.486 81 A N 4.848 127.409 122.820 -0.431 0.000 2.455 81 A HA 0.517 4.838 4.320 0.002 0.000 0.300 81 A C -1.925 175.470 177.584 -0.315 0.000 1.040 81 A CA -0.685 51.246 52.037 -0.178 0.000 0.697 81 A CB 1.378 20.354 19.000 -0.040 0.000 1.265 81 A HN 0.721 nan 8.150 nan 0.000 0.407 82 D N 0.697 121.017 120.400 -0.134 0.000 2.476 82 D HA 0.354 4.995 4.640 0.002 0.000 0.251 82 D C 0.235 176.524 176.300 -0.019 0.000 1.291 82 D CA -0.340 53.600 54.000 -0.099 0.000 0.939 82 D CB 0.710 41.494 40.800 -0.027 0.000 1.221 82 D HN 0.423 nan 8.370 nan 0.000 0.567 83 Y N 4.131 124.333 120.300 -0.163 0.000 2.165 83 Y HA -0.137 4.413 4.550 0.001 0.000 0.286 83 Y C 1.572 177.393 175.900 -0.131 0.000 1.155 83 Y CA 1.766 59.743 58.100 -0.205 0.000 1.164 83 Y CB 0.198 38.497 38.460 -0.269 0.000 0.978 83 Y HN 0.364 nan 8.280 nan 0.000 0.513 84 K N -0.745 119.599 120.400 -0.094 0.000 2.147 84 K HA -0.115 4.206 4.320 0.002 0.000 0.205 84 K C 2.129 178.629 176.600 -0.166 0.000 1.049 84 K CA 1.546 57.737 56.287 -0.160 0.000 0.936 84 K CB -0.147 32.334 32.500 -0.031 0.000 0.722 84 K HN 0.215 nan 8.250 nan 0.000 0.446 85 S N 0.759 116.395 115.700 -0.107 0.000 2.439 85 S HA -0.015 4.456 4.470 0.002 0.000 0.224 85 S C 1.033 175.559 174.600 -0.124 0.000 1.029 85 S CA 0.742 58.893 58.200 -0.082 0.000 0.946 85 S CB 0.179 63.370 63.200 -0.015 0.000 0.797 85 S HN 0.247 nan 8.310 nan 0.000 0.504 86 D N 0.456 120.769 120.400 -0.144 0.000 2.389 86 D HA 0.194 4.835 4.640 0.002 0.000 0.206 86 D C 0.794 176.996 176.300 -0.162 0.000 1.055 86 D CA 0.162 54.077 54.000 -0.142 0.000 0.856 86 D CB 0.239 40.998 40.800 -0.069 0.000 0.957 86 D HN 0.390 nan 8.370 nan 0.000 0.509 87 E N 0.173 120.170 120.200 -0.338 0.000 3.360 87 E HA -0.310 4.041 4.350 0.002 0.000 0.397 87 E C 1.187 177.685 176.600 -0.169 0.000 1.549 87 E CA 1.798 57.953 56.400 -0.409 0.000 1.539 87 E CB -1.176 28.365 29.700 -0.265 0.000 1.621 87 E HN 0.280 nan 8.360 nan 0.000 0.465 88 S N -0.266 115.357 115.700 -0.129 0.000 2.547 88 S HA -0.091 4.380 4.470 0.002 0.000 0.235 88 S C 1.469 175.917 174.600 -0.253 0.000 0.980 88 S CA 1.189 59.304 58.200 -0.142 0.000 0.941 88 S CB -0.213 62.855 63.200 -0.219 0.000 0.763 88 S HN 0.418 nan 8.310 nan 0.000 0.532 89 Y N 2.177 122.305 120.300 -0.286 0.000 2.490 89 Y HA 0.241 4.791 4.550 0.001 0.000 0.281 89 Y C 0.951 176.716 175.900 -0.225 0.000 1.174 89 Y CA -0.053 57.800 58.100 -0.411 0.000 1.295 89 Y CB -0.359 37.483 38.460 -1.029 0.000 1.062 89 Y HN 0.183 nan 8.280 nan 0.000 0.522 90 T N 3.666 118.235 114.554 0.025 0.000 2.761 90 T HA 0.163 4.515 4.350 0.002 0.000 0.296 90 T C -2.484 172.358 174.700 0.237 0.000 0.934 90 T CA -1.513 60.638 62.100 0.085 0.000 1.091 90 T CB 0.831 69.693 68.868 -0.011 0.000 0.896 90 T HN -0.136 nan 8.240 nan 0.000 0.515 91 P HA 0.087 nan 4.420 nan 0.000 0.267 91 P C 0.458 177.899 177.300 0.236 0.000 1.200 91 P CA -0.101 63.110 63.100 0.184 0.000 0.772 91 P CB 0.588 32.381 31.700 0.155 0.000 0.855 92 S N 0.912 116.655 115.700 0.072 0.000 2.593 92 S HA 0.194 4.666 4.470 0.002 0.000 0.235 92 S C 0.342 174.899 174.600 -0.071 0.000 1.059 92 S CA 0.001 58.114 58.200 -0.144 0.000 0.953 92 S CB 0.198 63.135 63.200 -0.439 0.000 0.897 92 S HN 0.372 nan 8.310 nan 0.000 0.507 93 K N 0.709 121.101 120.400 -0.014 0.000 2.541 93 K HA 0.659 4.981 4.320 0.002 0.000 0.250 93 K C -2.010 174.614 176.600 0.040 0.000 0.950 93 K CA -0.615 55.672 56.287 0.000 0.000 0.805 93 K CB 1.468 33.957 32.500 -0.018 0.000 1.166 93 K HN 0.270 nan 8.250 nan 0.000 0.430 94 I N 1.907 122.508 120.570 0.052 0.000 2.582 94 I HA 0.234 4.405 4.170 0.002 0.000 0.292 94 I C -0.668 175.485 176.117 0.061 0.000 1.066 94 I CA -0.835 60.511 61.300 0.076 0.000 1.053 94 I CB 2.284 40.345 38.000 0.102 0.000 1.241 94 I HN 0.490 nan 8.210 nan 0.000 0.421 95 S N 5.008 120.746 115.700 0.062 0.000 2.454 95 S HA 0.675 5.146 4.470 0.002 0.000 0.306 95 S C -0.925 173.705 174.600 0.049 0.000 1.100 95 S CA -0.479 57.749 58.200 0.047 0.000 1.087 95 S CB 1.235 64.458 63.200 0.037 0.000 1.019 95 S HN 0.304 nan 8.310 nan 0.000 0.480 96 V N 6.187 126.125 119.914 0.040 0.000 2.417 96 V HA 0.610 4.732 4.120 0.002 0.000 0.291 96 V C -0.188 175.915 176.094 0.014 0.000 1.024 96 V CA -0.696 61.623 62.300 0.032 0.000 0.861 96 V CB 1.360 33.208 31.823 0.041 0.000 0.985 96 V HN 0.887 nan 8.190 nan 0.000 0.436 97 R N 2.889 123.386 120.500 -0.005 0.000 2.807 97 R HA 0.896 5.237 4.340 0.002 0.000 0.276 97 R C -1.016 175.261 176.300 -0.037 0.000 0.979 97 R CA -0.735 55.355 56.100 -0.018 0.000 0.928 97 R CB 2.472 32.758 30.300 -0.023 0.000 1.191 97 R HN 0.649 nan 8.270 nan 0.000 0.471 98 V N -1.753 118.144 119.914 -0.029 0.000 3.078 98 V HA 1.048 5.169 4.120 0.002 0.000 0.311 98 V C -0.224 175.859 176.094 -0.018 0.000 1.138 98 V CA -0.361 61.923 62.300 -0.027 0.000 1.007 98 V CB 1.898 33.719 31.823 -0.004 0.000 1.045 98 V HN 0.946 nan 8.190 nan 0.000 0.432 99 G N 1.247 110.047 108.800 -0.001 0.000 2.315 99 G HA2 0.255 4.216 3.960 0.002 0.000 0.294 99 G HA3 0.255 4.216 3.960 0.002 0.000 0.294 99 G C -0.499 174.442 174.900 0.069 0.000 1.300 99 G CA -0.029 45.084 45.100 0.022 0.000 0.843 99 G HN 0.677 nan 8.290 nan 0.000 0.527 100 N N 0.177 118.908 118.700 0.052 0.000 2.250 100 N HA 0.037 4.778 4.740 0.002 0.000 0.181 100 N C 0.651 176.101 175.510 -0.100 0.000 1.017 100 N CA 1.685 54.734 53.050 -0.001 0.000 0.866 100 N CB -0.242 38.187 38.487 -0.096 0.000 0.985 100 N HN 0.766 nan 8.380 nan 0.000 0.429 101 N N -1.998 116.650 118.700 -0.087 0.000 3.106 101 N HA 0.194 4.936 4.740 0.002 0.000 0.253 101 N C -0.169 175.239 175.510 -0.170 0.000 1.506 101 N CA -0.709 52.277 53.050 -0.107 0.000 0.876 101 N CB -0.045 38.433 38.487 -0.015 0.000 1.452 101 N HN -0.273 nan 8.380 nan 0.000 0.542 102 F N -0.528 119.238 119.950 -0.307 0.000 2.307 102 F HA -0.085 4.443 4.527 0.002 0.000 0.301 102 F C 1.548 177.069 175.800 -0.464 0.000 1.076 102 F CA 1.161 58.903 58.000 -0.430 0.000 1.383 102 F CB -0.101 38.537 39.000 -0.604 0.000 1.055 102 F HN 0.494 nan 8.300 nan 0.000 0.526 103 H N -1.851 117.318 119.070 0.166 0.000 2.551 103 H HA 0.218 4.776 4.556 0.002 0.000 0.271 103 H C 0.396 175.753 175.328 0.049 0.000 0.984 103 H CA 0.367 56.471 56.048 0.093 0.000 1.164 103 H CB -0.320 29.484 29.762 0.071 0.000 1.437 103 H HN 0.405 nan 8.280 nan 0.000 0.550 104 N N 0.792 119.537 118.700 0.074 0.000 2.351 104 N HA 0.165 4.906 4.740 0.002 0.000 0.254 104 N C -0.512 175.006 175.510 0.013 0.000 1.241 104 N CA -0.080 52.999 53.050 0.047 0.000 0.883 104 N CB 1.285 39.793 38.487 0.036 0.000 1.202 104 N HN 0.000 nan 8.380 nan 0.000 0.512 105 L N 1.416 122.637 121.223 -0.003 0.000 2.397 105 L HA 0.229 4.570 4.340 0.002 0.000 0.271 105 L C 0.275 177.144 176.870 -0.002 0.000 1.148 105 L CA 0.136 54.962 54.840 -0.024 0.000 0.825 105 L CB 0.680 42.708 42.059 -0.052 0.000 1.117 105 L HN 0.046 nan 8.230 nan 0.000 0.456 106 Q N 2.380 122.177 119.800 -0.005 0.000 2.337 106 Q HA 0.261 4.602 4.340 0.002 0.000 0.270 106 Q C -0.957 175.042 176.000 -0.002 0.000 1.043 106 Q CA -0.702 55.102 55.803 0.001 0.000 0.794 106 Q CB 2.949 31.689 28.738 0.002 0.000 1.281 106 Q HN 0.500 nan 8.270 nan 0.000 0.446 107 E N 2.970 123.172 120.200 0.003 0.000 2.376 107 E HA 0.030 4.381 4.350 0.002 0.000 0.266 107 E C 0.352 176.954 176.600 0.003 0.000 1.009 107 E CA 0.159 56.562 56.400 0.005 0.000 0.902 107 E CB 0.480 30.185 29.700 0.010 0.000 0.972 107 E HN 0.697 nan 8.360 nan 0.000 0.439 108 I N 1.146 121.719 120.570 0.005 0.000 4.187 108 I HA 0.350 4.521 4.170 0.002 0.000 0.326 108 I C 0.142 176.266 176.117 0.011 0.000 1.302 108 I CA -0.463 60.839 61.300 0.004 0.000 1.196 108 I CB 0.447 38.448 38.000 0.002 0.000 1.095 108 I HN 0.146 nan 8.210 nan 0.000 0.411 109 R N 2.792 123.304 120.500 0.019 0.000 2.626 109 R HA 0.446 4.787 4.340 0.002 0.000 0.274 109 R C -1.561 174.756 176.300 0.028 0.000 1.031 109 R CA -0.356 55.759 56.100 0.026 0.000 0.898 109 R CB 2.080 32.402 30.300 0.037 0.000 1.222 109 R HN 0.334 nan 8.270 nan 0.000 0.455 110 Q N 2.872 122.688 119.800 0.026 0.000 2.310 110 Q HA 0.598 4.940 4.340 0.002 0.000 0.270 110 Q C -0.807 175.209 176.000 0.028 0.000 1.025 110 Q CA -0.775 55.043 55.803 0.026 0.000 0.772 110 Q CB 1.972 30.720 28.738 0.017 0.000 1.253 110 Q HN 0.398 nan 8.270 nan 0.000 0.450 111 L N 1.615 122.859 121.223 0.035 0.000 2.322 111 L HA 0.577 4.918 4.340 0.002 0.000 0.281 111 L C -0.424 176.461 176.870 0.025 0.000 1.014 111 L CA -0.926 53.936 54.840 0.037 0.000 0.815 111 L CB 1.764 43.858 42.059 0.058 0.000 1.247 111 L HN 0.646 nan 8.230 nan 0.000 0.421 112 E N 3.272 123.480 120.200 0.012 0.000 2.151 112 E HA 0.588 4.940 4.350 0.002 0.000 0.275 112 E C -1.478 175.120 176.600 -0.002 0.000 0.936 112 E CA -0.283 56.111 56.400 -0.010 0.000 0.777 112 E CB 1.326 31.012 29.700 -0.023 0.000 1.108 112 E HN 0.429 nan 8.360 nan 0.000 0.401 113 L N 4.200 125.419 121.223 -0.006 0.000 2.313 113 L HA 0.551 4.892 4.340 0.002 0.000 0.283 113 L C -0.948 175.931 176.870 0.015 0.000 1.013 113 L CA -1.227 53.632 54.840 0.033 0.000 0.816 113 L CB 1.834 43.951 42.059 0.096 0.000 1.236 113 L HN 0.317 nan 8.230 nan 0.000 0.419 114 V N 2.479 122.408 119.914 0.025 0.000 2.350 114 V HA 0.181 4.302 4.120 0.002 0.000 0.285 114 V C 0.118 176.216 176.094 0.007 0.000 1.014 114 V CA -0.602 61.713 62.300 0.024 0.000 0.831 114 V CB 0.957 32.757 31.823 -0.038 0.000 1.000 114 V HN 0.870 nan 8.190 nan 0.000 0.433 115 E N 3.904 124.103 120.200 -0.002 0.000 2.183 115 E HA -0.176 4.175 4.350 0.002 0.000 0.196 115 E C -2.147 174.362 176.600 -0.152 0.000 1.364 115 E CA -0.030 56.084 56.400 -0.477 0.000 0.700 115 E CB -0.889 28.433 29.700 -0.629 0.000 1.106 115 E HN 0.583 nan 8.360 nan 0.000 0.347 116 P HA -0.053 nan 4.420 nan 0.000 0.270 116 P C 0.092 177.356 177.300 -0.060 0.000 1.223 116 P CA 0.240 63.317 63.100 -0.038 0.000 0.785 116 P CB 1.021 32.711 31.700 -0.017 0.000 0.923 117 S N -0.179 115.466 115.700 -0.091 0.000 2.941 117 S HA 0.609 5.081 4.470 0.002 0.000 0.248 117 S C 0.329 174.801 174.600 -0.212 0.000 0.962 117 S CA 0.035 58.170 58.200 -0.107 0.000 1.092 117 S CB -0.281 62.907 63.200 -0.021 0.000 1.113 117 S HN 0.872 nan 8.310 nan 0.000 0.512 118 G N 0.791 109.312 108.800 -0.465 0.000 2.441 118 G HA2 0.260 4.221 3.960 0.002 0.000 0.222 118 G HA3 0.260 4.221 3.960 0.002 0.000 0.222 118 G C -1.993 172.551 174.900 -0.593 0.000 1.254 118 G CA -0.992 43.700 45.100 -0.679 0.000 0.959 118 G HN 0.289 nan 8.290 nan 0.000 0.474 119 W N 0.761 122.031 121.300 -0.050 0.000 2.266 119 W HA 0.662 5.324 4.660 0.003 0.000 0.317 119 W C 0.429 177.048 176.519 0.167 0.000 1.310 119 W CA -0.232 57.190 57.345 0.129 0.000 1.207 119 W CB 0.789 30.424 29.460 0.291 0.000 1.199 119 W HN 0.239 nan 8.180 nan 0.000 0.544 120 I N 4.168 124.983 120.570 0.409 0.000 2.330 120 I HA 0.134 4.305 4.170 0.002 0.000 0.289 120 I C -0.486 175.845 176.117 0.357 0.000 1.001 120 I CA -0.994 60.497 61.300 0.318 0.000 1.193 120 I CB 0.636 38.752 38.000 0.193 0.000 1.345 120 I HN 0.293 nan 8.210 nan 0.000 0.461 121 H N 4.997 124.175 119.070 0.179 0.000 2.517 121 H HA 0.494 5.051 4.556 0.002 0.000 0.317 121 H C -0.696 174.701 175.328 0.116 0.000 1.080 121 H CA -0.457 55.679 56.048 0.148 0.000 1.301 121 H CB 1.522 31.339 29.762 0.092 0.000 1.425 121 H HN 0.194 nan 8.280 nan 0.000 0.471 122 V N 6.697 126.728 119.914 0.195 0.000 2.376 122 V HA 0.287 4.408 4.120 0.002 0.000 0.287 122 V C -2.293 173.871 176.094 0.117 0.000 1.015 122 V CA -1.941 60.443 62.300 0.140 0.000 0.834 122 V CB 1.535 33.429 31.823 0.119 0.000 1.001 122 V HN 0.669 nan 8.190 nan 0.000 0.428 123 P HA 0.295 nan 4.420 nan 0.000 0.271 123 P C -0.072 177.263 177.300 0.059 0.000 1.216 123 P CA -0.018 63.127 63.100 0.076 0.000 0.776 123 P CB 0.625 32.361 31.700 0.060 0.000 0.881 124 L N 1.682 122.935 121.223 0.050 0.000 3.141 124 L HA 0.208 4.550 4.340 0.002 0.000 0.263 124 L C 0.857 177.738 176.870 0.018 0.000 1.312 124 L CA -0.324 54.536 54.840 0.034 0.000 1.012 124 L CB -0.285 41.795 42.059 0.035 0.000 1.408 124 L HN 0.394 nan 8.230 nan 0.000 0.559 125 T N -3.829 110.735 114.554 0.017 0.000 2.882 125 T HA 0.337 4.689 4.350 0.002 0.000 0.287 125 T C 0.092 174.788 174.700 -0.006 0.000 1.014 125 T CA -0.793 61.312 62.100 0.009 0.000 1.049 125 T CB 1.732 70.608 68.868 0.014 0.000 1.001 125 T HN 0.267 nan 8.240 nan 0.000 0.525 126 D N 0.648 121.039 120.400 -0.015 0.000 2.496 126 D HA 0.193 4.834 4.640 0.002 0.000 0.283 126 D C 0.813 177.053 176.300 -0.100 0.000 1.214 126 D CA -0.889 53.078 54.000 -0.055 0.000 1.089 126 D CB -0.009 40.757 40.800 -0.056 0.000 1.141 126 D HN 0.417 nan 8.370 nan 0.000 0.580 127 N N -1.007 117.557 118.700 -0.226 0.000 2.521 127 N HA -0.069 4.672 4.740 0.002 0.000 0.188 127 N C 0.134 175.453 175.510 -0.319 0.000 1.146 127 N CA 0.485 53.364 53.050 -0.284 0.000 0.893 127 N CB -0.173 38.102 38.487 -0.352 0.000 0.975 127 N HN 0.411 nan 8.380 nan 0.000 0.451 128 H N 0.002 119.074 119.070 0.003 0.000 2.512 128 H HA 0.274 4.831 4.556 0.002 0.000 0.276 128 H C 0.286 175.614 175.328 0.001 0.000 1.126 128 H CA -0.235 55.814 56.048 0.001 0.000 1.060 128 H CB 0.565 30.327 29.762 -0.000 0.000 1.646 128 H HN 0.074 nan 8.280 nan 0.000 0.571 129 K N 0.431 120.870 120.400 0.065 0.000 3.426 129 K HA -0.197 4.124 4.320 0.002 0.000 0.315 129 K C -0.012 176.614 176.600 0.043 0.000 1.293 129 K CA 0.951 57.264 56.287 0.043 0.000 0.955 129 K CB -0.659 31.867 32.500 0.043 0.000 1.238 129 K HN 0.320 nan 8.250 nan 0.000 0.441 130 K N 0.500 120.934 120.400 0.057 0.000 2.106 130 K HA 0.328 4.649 4.320 0.002 0.000 0.246 130 K C -2.654 173.959 176.600 0.022 0.000 0.987 130 K CA -2.189 54.122 56.287 0.040 0.000 0.904 130 K CB 0.788 33.320 32.500 0.054 0.000 1.071 130 K HN -0.255 nan 8.250 nan 0.000 0.453 131 P HA -0.054 nan 4.420 nan 0.000 0.268 131 P C -0.495 176.799 177.300 -0.011 0.000 1.204 131 P CA 0.041 63.141 63.100 -0.001 0.000 0.768 131 P CB 0.334 32.028 31.700 -0.009 0.000 0.842 132 T N 1.636 116.181 114.554 -0.015 0.000 2.898 132 T HA 0.306 4.657 4.350 0.002 0.000 0.301 132 T C 0.151 174.816 174.700 -0.059 0.000 1.049 132 T CA -0.674 61.411 62.100 -0.025 0.000 1.095 132 T CB 0.563 69.421 68.868 -0.017 0.000 0.976 132 T HN 0.241 nan 8.240 nan 0.000 0.539 133 R N 1.285 121.745 120.500 -0.068 0.000 2.360 133 R HA 0.621 4.962 4.340 0.002 0.000 0.318 133 R C -0.331 175.896 176.300 -0.122 0.000 0.950 133 R CA -0.568 55.456 56.100 -0.128 0.000 0.837 133 R CB 1.878 32.107 30.300 -0.118 0.000 1.165 133 R HN 0.869 nan 8.270 nan 0.000 0.458 134 T N 0.774 115.225 114.554 -0.171 0.000 2.787 134 T HA 0.386 4.737 4.350 0.002 0.000 0.297 134 T C -0.433 174.189 174.700 -0.131 0.000 1.221 134 T CA -0.456 61.598 62.100 -0.077 0.000 1.006 134 T CB 0.902 69.778 68.868 0.014 0.000 1.328 134 T HN 0.385 nan 8.240 nan 0.000 0.509 135 F N 1.210 121.185 119.950 0.042 0.000 2.717 135 F HA 0.541 5.069 4.527 0.002 0.000 0.295 135 F C 0.746 176.614 175.800 0.114 0.000 1.117 135 F CA -0.183 57.875 58.000 0.098 0.000 1.361 135 F CB 0.581 39.600 39.000 0.032 0.000 1.112 135 F HN 0.331 nan 8.300 nan 0.000 0.594 136 M N 0.223 119.941 119.600 0.196 0.000 2.414 136 M HA 0.484 4.966 4.480 0.002 0.000 0.287 136 M C -2.269 173.988 176.300 -0.072 0.000 1.181 136 M CA -0.349 54.937 55.300 -0.023 0.000 0.933 136 M CB 2.222 34.716 32.600 -0.176 0.000 1.732 136 M HN -0.138 nan 8.290 nan 0.000 0.486 137 I N 3.002 123.475 120.570 -0.162 0.000 2.465 137 I HA 0.432 4.603 4.170 0.002 0.000 0.291 137 I C -0.941 175.048 176.117 -0.214 0.000 1.014 137 I CA -0.553 60.662 61.300 -0.141 0.000 1.093 137 I CB 2.235 40.169 38.000 -0.111 0.000 1.267 137 I HN 0.697 nan 8.210 nan 0.000 0.431 138 Q N 6.559 126.266 119.800 -0.154 0.000 2.330 138 Q HA 0.599 4.940 4.340 0.002 0.000 0.269 138 Q C -1.569 174.405 176.000 -0.044 0.000 1.022 138 Q CA -0.633 55.090 55.803 -0.133 0.000 0.796 138 Q CB 2.025 30.682 28.738 -0.135 0.000 1.271 138 Q HN 0.601 nan 8.270 nan 0.000 0.450 139 I N 2.963 123.528 120.570 -0.008 0.000 2.321 139 I HA 0.543 4.715 4.170 0.002 0.000 0.291 139 I C -0.428 175.759 176.117 0.117 0.000 0.998 139 I CA -0.642 60.697 61.300 0.064 0.000 1.227 139 I CB 1.700 39.761 38.000 0.100 0.000 1.368 139 I HN 0.623 nan 8.210 nan 0.000 0.466 140 A N 6.602 129.491 122.820 0.115 0.000 2.304 140 A HA 0.640 4.961 4.320 0.002 0.000 0.314 140 A C -0.547 177.126 177.584 0.148 0.000 1.187 140 A CA -0.509 51.610 52.037 0.137 0.000 0.810 140 A CB 1.093 20.145 19.000 0.087 0.000 1.183 140 A HN 0.454 nan 8.150 nan 0.000 0.487 141 V N 5.182 125.219 119.914 0.206 0.000 2.372 141 V HA 0.072 4.193 4.120 0.002 0.000 0.261 141 V C 1.111 177.257 176.094 0.086 0.000 1.055 141 V CA 0.178 62.586 62.300 0.179 0.000 0.930 141 V CB 0.413 32.396 31.823 0.267 0.000 1.031 141 V HN 0.908 nan 8.190 nan 0.000 0.479 142 L N 3.856 125.109 121.223 0.050 0.000 2.341 142 L HA 0.415 4.757 4.340 0.002 0.000 0.214 142 L C 0.953 177.814 176.870 -0.015 0.000 1.115 142 L CA 0.858 55.701 54.840 0.005 0.000 0.820 142 L CB -0.063 42.000 42.059 0.007 0.000 0.944 142 L HN 0.747 nan 8.230 nan 0.000 0.452 143 A N -0.842 121.980 122.820 0.005 0.000 2.608 143 A HA 0.613 4.934 4.320 0.002 0.000 0.292 143 A C -1.338 176.254 177.584 0.014 0.000 1.066 143 A CA -0.726 51.305 52.037 -0.009 0.000 0.676 143 A CB 1.294 20.272 19.000 -0.037 0.000 1.277 143 A HN -0.014 nan 8.150 nan 0.000 0.413 144 N N -0.116 118.591 118.700 0.011 0.000 2.457 144 N HA 0.480 5.221 4.740 0.002 0.000 0.290 144 N C -1.042 174.492 175.510 0.039 0.000 1.232 144 N CA -0.424 52.657 53.050 0.052 0.000 0.852 144 N CB 0.788 39.286 38.487 0.019 0.000 1.313 144 N HN 0.746 nan 8.380 nan 0.000 0.522 145 H N 0.755 119.829 119.070 0.006 0.000 2.771 145 H HA 0.034 4.591 4.556 0.002 0.000 0.364 145 H C 0.032 175.364 175.328 0.006 0.000 1.133 145 H CA 0.780 56.845 56.048 0.029 0.000 1.423 145 H CB 0.293 30.141 29.762 0.143 0.000 1.425 145 H HN 0.404 nan 8.280 nan 0.000 0.606 146 Q N 1.740 121.615 119.800 0.125 0.000 2.431 146 Q HA -0.419 3.922 4.340 0.002 0.000 0.344 146 Q C -0.001 175.995 176.000 -0.006 0.000 1.384 146 Q CA 0.929 56.767 55.803 0.058 0.000 0.984 146 Q CB -1.374 27.417 28.738 0.089 0.000 1.204 146 Q HN 0.880 nan 8.270 nan 0.000 0.392 147 N N -2.216 116.470 118.700 -0.024 0.000 2.741 147 N HA -0.170 4.572 4.740 0.002 0.000 0.250 147 N C 0.022 175.481 175.510 -0.086 0.000 1.115 147 N CA 0.239 53.260 53.050 -0.049 0.000 0.724 147 N CB -0.692 37.767 38.487 -0.046 0.000 1.090 147 N HN 0.586 nan 8.380 nan 0.000 0.558 148 G N 0.932 109.671 108.800 -0.102 0.000 2.361 148 G HA2 0.149 4.111 3.960 0.002 0.000 0.260 148 G HA3 0.149 4.111 3.960 0.002 0.000 0.260 148 G C 0.718 175.524 174.900 -0.157 0.000 1.261 148 G CA -0.177 44.800 45.100 -0.205 0.000 0.897 148 G HN 0.402 nan 8.290 nan 0.000 0.499 149 R N 1.515 121.902 120.500 -0.188 0.000 2.051 149 R HA -0.006 4.335 4.340 0.002 0.000 0.225 149 R C -0.048 176.258 176.300 0.011 0.000 1.155 149 R CA 0.739 56.796 56.100 -0.071 0.000 0.945 149 R CB -0.017 30.241 30.300 -0.071 0.000 0.840 149 R HN 0.540 nan 8.270 nan 0.000 0.432 150 D N 0.569 120.869 120.400 -0.167 0.000 2.294 150 D HA 0.123 4.765 4.640 0.002 0.000 0.250 150 D C -0.269 175.877 176.300 -0.257 0.000 1.058 150 D CA 0.103 53.969 54.000 -0.223 0.000 0.950 150 D CB 1.913 42.639 40.800 -0.125 0.000 1.158 150 D HN 0.318 nan 8.370 nan 0.000 0.453 151 T N -2.182 112.132 114.554 -0.400 0.000 2.942 151 T HA 0.532 4.884 4.350 0.002 0.000 0.289 151 T C -0.515 174.058 174.700 -0.212 0.000 1.044 151 T CA -0.706 61.232 62.100 -0.269 0.000 1.023 151 T CB 1.583 70.281 68.868 -0.284 0.000 1.123 151 T HN 0.355 nan 8.240 nan 0.000 0.512 152 H N 0.252 119.197 119.070 -0.209 0.000 2.600 152 H HA 0.583 5.140 4.556 0.002 0.000 0.357 152 H C -0.778 174.534 175.328 -0.027 0.000 1.106 152 H CA -1.107 54.817 56.048 -0.206 0.000 1.193 152 H CB 2.048 31.617 29.762 -0.321 0.000 1.594 152 H HN 0.386 nan 8.280 nan 0.000 0.526 153 M N 1.999 121.751 119.600 0.254 0.000 2.386 153 M HA 0.318 4.799 4.480 0.002 0.000 0.293 153 M C 0.386 176.861 176.300 0.292 0.000 1.120 153 M CA -0.486 54.999 55.300 0.308 0.000 0.909 153 M CB 2.995 35.873 32.600 0.462 0.000 1.661 153 M HN 0.563 nan 8.290 nan 0.000 0.452 154 R N 0.452 121.080 120.500 0.214 0.000 2.265 154 R HA 0.207 4.548 4.340 0.002 0.000 0.194 154 R C -0.218 176.099 176.300 0.028 0.000 0.931 154 R CA 0.336 56.513 56.100 0.128 0.000 1.032 154 R CB 0.685 31.030 30.300 0.076 0.000 0.980 154 R HN 0.516 nan 8.270 nan 0.000 0.497 155 Q N -0.125 119.705 119.800 0.049 0.000 2.617 155 Q HA 0.414 4.756 4.340 0.002 0.000 0.270 155 Q C -2.020 174.100 176.000 0.199 0.000 0.967 155 Q CA -0.237 55.605 55.803 0.066 0.000 0.887 155 Q CB 1.659 30.402 28.738 0.009 0.000 1.516 155 Q HN 0.043 nan 8.270 nan 0.000 0.395 156 I N 2.361 123.083 120.570 0.255 0.000 2.569 156 I HA 0.546 4.717 4.170 0.002 0.000 0.290 156 I C -0.809 175.513 176.117 0.341 0.000 1.088 156 I CA -0.765 60.755 61.300 0.366 0.000 1.047 156 I CB 2.259 40.503 38.000 0.408 0.000 1.237 156 I HN 0.383 nan 8.210 nan 0.000 0.421 157 K N 6.078 126.680 120.400 0.337 0.000 2.385 157 K HA 0.703 5.025 4.320 0.002 0.000 0.248 157 K C -1.351 175.258 176.600 0.014 0.000 0.955 157 K CA -0.817 55.528 56.287 0.098 0.000 0.816 157 K CB 3.489 35.980 32.500 -0.015 0.000 1.250 157 K HN 0.495 nan 8.250 nan 0.000 0.434 158 I N 1.969 122.426 120.570 -0.189 0.000 2.533 158 I HA 0.401 4.572 4.170 0.002 0.000 0.290 158 I C -1.776 174.125 176.117 -0.360 0.000 1.056 158 I CA -0.739 60.499 61.300 -0.102 0.000 1.057 158 I CB 1.134 39.176 38.000 0.070 0.000 1.240 158 I HN 0.582 nan 8.210 nan 0.000 0.423 159 Y N 4.475 124.803 120.300 0.047 0.000 2.446 159 Y HA 0.500 5.051 4.550 0.002 0.000 0.345 159 Y C 0.290 176.190 175.900 -0.001 0.000 0.984 159 Y CA -0.566 57.544 58.100 0.018 0.000 1.058 159 Y CB 2.289 40.748 38.460 -0.002 0.000 1.220 159 Y HN 0.402 nan 8.280 nan 0.000 0.455 160 T N 3.917 118.547 114.554 0.127 0.000 2.918 160 T HA 0.537 4.888 4.350 0.002 0.000 0.286 160 T C -2.842 171.891 174.700 0.055 0.000 1.026 160 T CA -2.606 59.516 62.100 0.037 0.000 1.031 160 T CB 1.114 69.961 68.868 -0.036 0.000 1.046 160 T HN 0.247 nan 8.240 nan 0.000 0.479 161 P HA 0.327 nan 4.420 nan 0.000 0.275 161 P C -0.852 176.453 177.300 0.008 0.000 1.227 161 P CA -0.363 62.746 63.100 0.015 0.000 0.781 161 P CB 0.690 32.390 31.700 -0.000 0.000 0.906 162 V N 0.000 119.920 119.914 0.011 0.000 2.409 162 V HA 0.000 4.121 4.120 0.002 0.000 0.244 162 V CA 0.000 62.304 62.300 0.006 0.000 1.235 162 V CB 0.000 31.831 31.823 0.014 0.000 1.184 162 V HN 0.000 nan 8.190 nan 0.000 0.556