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 3c1l_1_D DATA FIRST_RESID 4 DATA SEQUENCE KISALXXXXG ELSEPTKAYF AKCEEKLGLV PNVLKAYAFD DKKLRAFTDI DATA SEQUENCE YNDLXLGESG LSKLDREXIA VAVSSINHCY YCLTAHGAAV RQLSGDPALG DATA SEQUENCE EXLVXNFRAA DLSPRQTAXL EFAVKLTEEP AKIVEADRAA LRKAGFSDRD DATA SEQUENCE IWDIASTAAF FNXSNRVAAA IDXRPNDEYH AXAR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.634 176.600 0.057 0.000 0.988 4 K CA 0.000 56.311 56.287 0.039 0.000 0.838 4 K CB 0.000 32.522 32.500 0.037 0.000 1.064 5 I N -1.334 119.267 120.570 0.051 0.000 2.928 5 I HA 0.144 4.314 4.170 -0.001 0.000 0.266 5 I C 0.605 176.762 176.117 0.067 0.000 1.234 5 I CA 1.417 62.759 61.300 0.070 0.000 1.483 5 I CB 0.124 38.158 38.000 0.056 0.000 1.097 5 I HN 0.750 nan 8.210 nan 0.000 0.455 6 S N -0.127 115.597 115.700 0.041 0.000 2.661 6 S HA 0.675 5.145 4.470 -0.001 0.000 0.268 6 S C 0.065 174.675 174.600 0.016 0.000 1.162 6 S CA -0.187 58.029 58.200 0.028 0.000 0.817 6 S CB 1.242 64.436 63.200 -0.010 0.000 1.141 6 S HN 0.181 nan 8.310 nan 0.000 0.477 7 A N 0.297 123.122 122.820 0.007 0.000 2.308 7 A HA 0.533 4.852 4.320 -0.001 0.000 0.217 7 A C 0.527 178.098 177.584 -0.021 0.000 1.216 7 A CA -0.200 51.837 52.037 -0.001 0.000 0.864 7 A CB -0.551 18.452 19.000 0.005 0.000 0.902 7 A HN 0.634 nan 8.150 nan 0.000 0.499 14 E N 1.713 121.947 120.200 0.056 0.000 2.765 14 E HA 0.094 4.444 4.350 -0.001 0.000 0.256 14 E C -0.152 176.483 176.600 0.058 0.000 0.935 14 E CA -0.034 56.398 56.400 0.053 0.000 0.954 14 E CB 0.113 29.836 29.700 0.038 0.000 0.908 14 E HN 0.277 nan 8.360 nan 0.000 0.500 15 L N 3.902 125.164 121.223 0.064 0.000 2.417 15 L HA 0.080 4.420 4.340 -0.001 0.000 0.268 15 L C 0.901 177.777 176.870 0.010 0.000 1.158 15 L CA -0.374 54.495 54.840 0.049 0.000 0.819 15 L CB 1.119 43.222 42.059 0.073 0.000 1.112 15 L HN 0.635 nan 8.230 nan 0.000 0.458 16 S N 1.345 117.031 115.700 -0.023 0.000 2.589 16 S HA 0.075 4.545 4.470 -0.001 0.000 0.265 16 S C 0.894 175.467 174.600 -0.045 0.000 1.342 16 S CA -0.635 57.545 58.200 -0.033 0.000 1.005 16 S CB 1.101 64.272 63.200 -0.048 0.000 0.909 16 S HN 0.609 nan 8.310 nan 0.000 0.555 17 E N 1.385 121.567 120.200 -0.031 0.000 2.051 17 E HA -0.056 4.294 4.350 -0.001 0.000 0.192 17 E C -0.576 176.000 176.600 -0.039 0.000 0.991 17 E CA 1.338 57.724 56.400 -0.024 0.000 0.799 17 E CB -1.880 27.813 29.700 -0.012 0.000 0.748 17 E HN 0.588 nan 8.360 nan 0.000 0.449 18 P HA -0.143 nan 4.420 nan 0.000 0.214 18 P C 1.740 178.980 177.300 -0.100 0.000 1.163 18 P CA 2.389 65.454 63.100 -0.057 0.000 0.883 18 P CB -0.472 31.187 31.700 -0.070 0.000 0.788 19 T N -2.308 112.134 114.554 -0.187 0.000 2.833 19 T HA -0.135 4.214 4.350 -0.001 0.000 0.269 19 T C 1.747 176.162 174.700 -0.475 0.000 1.054 19 T CA 1.162 63.017 62.100 -0.408 0.000 1.135 19 T CB -0.726 67.874 68.868 -0.446 0.000 0.869 19 T HN 0.143 nan 8.240 nan 0.000 0.466 20 K N 1.294 121.579 120.400 -0.191 0.000 2.057 20 K HA 0.078 4.398 4.320 -0.001 0.000 0.207 20 K C 2.847 179.452 176.600 0.009 0.000 1.049 20 K CA 1.221 57.483 56.287 -0.042 0.000 0.931 20 K CB -0.502 32.003 32.500 0.008 0.000 0.714 20 K HN 0.469 nan 8.250 nan 0.000 0.440 21 A N 0.967 123.786 122.820 -0.001 0.000 1.845 21 A HA -0.228 4.092 4.320 -0.001 0.000 0.215 21 A C 2.062 179.687 177.584 0.069 0.000 1.195 21 A CA 1.478 53.537 52.037 0.035 0.000 0.616 21 A CB -1.034 17.985 19.000 0.032 0.000 0.832 21 A HN 0.389 nan 8.150 nan 0.000 0.443 22 Y N -0.270 119.992 120.300 -0.064 0.000 2.139 22 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 22 Y C 1.987 177.972 175.900 0.142 0.000 1.179 22 Y CA 2.082 60.171 58.100 -0.018 0.000 1.161 22 Y CB -0.476 37.918 38.460 -0.110 0.000 0.970 22 Y HN 0.303 nan 8.280 nan 0.000 0.511 23 F N -0.530 119.434 119.950 0.024 0.000 2.234 23 F HA -0.062 4.465 4.527 0.000 0.000 0.299 23 F C 2.584 178.333 175.800 -0.086 0.000 1.087 23 F CA 0.587 58.556 58.000 -0.052 0.000 1.340 23 F CB -1.634 37.387 39.000 0.035 0.000 1.031 23 F HN 0.156 nan 8.300 nan 0.000 0.500 24 A N 0.108 123.002 122.820 0.122 0.000 1.940 24 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 24 A C 2.366 179.943 177.584 -0.011 0.000 1.176 24 A CA 1.461 53.525 52.037 0.045 0.000 0.631 24 A CB -0.398 18.626 19.000 0.039 0.000 0.814 24 A HN 0.098 nan 8.150 nan 0.000 0.446 25 K N -0.364 120.002 120.400 -0.057 0.000 2.103 25 K HA -0.048 4.271 4.320 -0.001 0.000 0.204 25 K C 2.102 178.625 176.600 -0.128 0.000 1.052 25 K CA 1.251 57.482 56.287 -0.093 0.000 0.945 25 K CB -1.164 31.268 32.500 -0.114 0.000 0.722 25 K HN 0.596 nan 8.250 nan 0.000 0.443 26 C N 1.235 120.415 119.300 -0.200 0.000 2.413 26 C HA -0.112 4.347 4.460 -0.001 0.000 0.277 26 C C 2.694 177.628 174.990 -0.094 0.000 1.228 26 C CA 0.894 59.817 59.018 -0.158 0.000 1.731 26 C CB -0.680 26.964 27.740 -0.160 0.000 2.042 26 C HN 0.546 nan 8.230 nan 0.000 0.468 27 E N 1.292 121.449 120.200 -0.073 0.000 2.048 27 E HA -0.232 4.117 4.350 -0.001 0.000 0.202 27 E C 1.928 178.497 176.600 -0.051 0.000 1.021 27 E CA 1.919 58.284 56.400 -0.059 0.000 0.825 27 E CB -0.306 29.375 29.700 -0.031 0.000 0.756 27 E HN 0.659 nan 8.360 nan 0.000 0.454 28 E N -0.383 119.792 120.200 -0.041 0.000 2.150 28 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 28 E C 2.074 178.655 176.600 -0.032 0.000 0.985 28 E CA 1.023 57.405 56.400 -0.031 0.000 0.814 28 E CB 0.017 29.703 29.700 -0.022 0.000 0.752 28 E HN 0.174 nan 8.360 nan 0.000 0.466 29 K N -0.033 120.343 120.400 -0.040 0.000 2.168 29 K HA 0.080 4.400 4.320 -0.001 0.000 0.201 29 K C 1.916 178.500 176.600 -0.028 0.000 1.049 29 K CA 0.567 56.837 56.287 -0.029 0.000 0.974 29 K CB 0.310 32.792 32.500 -0.030 0.000 0.792 29 K HN 0.061 nan 8.250 nan 0.000 0.463 30 L N -1.320 119.877 121.223 -0.043 0.000 2.515 30 L HA 0.257 4.596 4.340 -0.001 0.000 0.223 30 L C 1.243 178.069 176.870 -0.074 0.000 1.079 30 L CA 0.446 55.258 54.840 -0.046 0.000 0.857 30 L CB 0.475 42.505 42.059 -0.048 0.000 1.050 30 L HN 0.396 nan 8.230 nan 0.000 0.476 31 G N 0.891 109.644 108.800 -0.079 0.000 2.175 31 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.244 31 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.244 31 G C -0.079 174.746 174.900 -0.125 0.000 0.982 31 G CA 0.371 45.418 45.100 -0.089 0.000 0.641 31 G HN 0.246 nan 8.290 nan 0.000 0.527 32 L N -3.609 117.524 121.223 -0.149 0.000 2.801 32 L HA 0.915 5.255 4.340 -0.001 0.000 0.264 32 L C -0.382 176.386 176.870 -0.170 0.000 1.086 32 L CA -1.752 52.979 54.840 -0.182 0.000 0.920 32 L CB 1.081 42.972 42.059 -0.280 0.000 1.529 32 L HN 0.229 nan 8.230 nan 0.000 0.399 33 V N 0.745 120.538 119.914 -0.201 0.000 2.334 33 V HA 0.503 4.623 4.120 -0.001 0.000 0.281 33 V C -2.249 173.723 176.094 -0.203 0.000 1.016 33 V CA -1.375 60.770 62.300 -0.258 0.000 0.832 33 V CB 1.048 32.587 31.823 -0.474 0.000 0.999 33 V HN 0.654 nan 8.190 nan 0.000 0.439 34 P HA 0.049 nan 4.420 nan 0.000 0.260 34 P C 0.696 178.032 177.300 0.061 0.000 1.172 34 P CA 0.358 63.499 63.100 0.070 0.000 0.760 34 P CB 0.448 32.245 31.700 0.163 0.000 0.773 35 N N 2.341 121.130 118.700 0.148 0.000 2.258 35 N HA -0.135 4.605 4.740 -0.001 0.000 0.187 35 N C 1.707 177.275 175.510 0.096 0.000 1.012 35 N CA 0.741 53.865 53.050 0.124 0.000 0.870 35 N CB -0.687 37.939 38.487 0.232 0.000 0.977 35 N HN 0.211 nan 8.380 nan 0.000 0.434 36 V N 1.133 121.128 119.914 0.135 0.000 2.407 36 V HA -0.154 3.965 4.120 -0.001 0.000 0.248 36 V C 1.980 178.085 176.094 0.019 0.000 1.055 36 V CA 1.220 63.487 62.300 -0.054 0.000 1.049 36 V CB -0.246 31.499 31.823 -0.130 0.000 0.662 36 V HN 0.240 nan 8.190 nan 0.000 0.455 37 L N -0.424 120.858 121.223 0.098 0.000 2.046 37 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 37 L C 2.696 179.719 176.870 0.255 0.000 1.077 37 L CA 2.068 57.044 54.840 0.227 0.000 0.747 37 L CB -0.795 41.452 42.059 0.314 0.000 0.896 37 L HN 0.305 nan 8.230 nan 0.000 0.432 38 K N 0.414 120.842 120.400 0.048 0.000 2.097 38 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 38 K C 2.221 178.901 176.600 0.133 0.000 1.049 38 K CA 1.315 57.650 56.287 0.080 0.000 0.933 38 K CB -0.238 32.233 32.500 -0.048 0.000 0.717 38 K HN 0.264 nan 8.250 nan 0.000 0.442 39 A N 0.463 123.324 122.820 0.069 0.000 2.015 39 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 39 A C 1.552 179.132 177.584 -0.008 0.000 1.163 39 A CA 1.114 53.157 52.037 0.010 0.000 0.646 39 A CB -0.488 18.442 19.000 -0.116 0.000 0.806 39 A HN 0.293 nan 8.150 nan 0.000 0.448 40 Y N -0.879 119.396 120.300 -0.043 0.000 2.523 40 Y HA 0.272 4.821 4.550 -0.001 0.000 0.279 40 Y C 2.344 178.021 175.900 -0.371 0.000 1.139 40 Y CA 0.332 58.282 58.100 -0.249 0.000 1.296 40 Y CB 0.039 38.342 38.460 -0.261 0.000 1.045 40 Y HN 0.302 nan 8.280 nan 0.000 0.538 41 A N -0.008 122.848 122.820 0.061 0.000 2.252 41 A HA -0.031 4.288 4.320 -0.001 0.000 0.207 41 A C 1.508 179.106 177.584 0.024 0.000 1.194 41 A CA 0.270 52.346 52.037 0.065 0.000 0.809 41 A CB -1.628 17.540 19.000 0.279 0.000 0.814 41 A HN 0.613 nan 8.150 nan 0.000 0.482 42 F N -1.284 118.702 119.950 0.061 0.000 2.558 42 F HA 0.227 4.753 4.527 -0.001 0.000 0.298 42 F C 0.195 176.013 175.800 0.030 0.000 1.119 42 F CA 0.063 58.081 58.000 0.030 0.000 1.451 42 F CB 0.052 39.051 39.000 -0.002 0.000 1.091 42 F HN 0.156 nan 8.300 nan 0.000 0.563 43 D N 0.503 120.585 120.400 -0.530 0.000 2.479 43 D HA 0.115 4.754 4.640 -0.001 0.000 0.246 43 D C 0.025 176.187 176.300 -0.230 0.000 1.336 43 D CA -0.311 53.510 54.000 -0.298 0.000 0.967 43 D CB 1.080 41.684 40.800 -0.326 0.000 1.275 43 D HN -0.111 nan 8.370 nan 0.000 0.577 44 D N 2.709 123.034 120.400 -0.125 0.000 2.182 44 D HA -0.148 4.491 4.640 -0.001 0.000 0.201 44 D C 1.968 178.208 176.300 -0.100 0.000 0.986 44 D CA 1.642 55.575 54.000 -0.112 0.000 0.847 44 D CB 0.275 41.019 40.800 -0.093 0.000 0.942 44 D HN 0.592 nan 8.370 nan 0.000 0.467 45 K N 1.236 121.590 120.400 -0.077 0.000 2.167 45 K HA -0.053 4.267 4.320 -0.001 0.000 0.203 45 K C 1.969 178.543 176.600 -0.044 0.000 1.052 45 K CA 0.928 57.182 56.287 -0.054 0.000 0.956 45 K CB -0.534 31.948 32.500 -0.030 0.000 0.735 45 K HN 0.172 nan 8.250 nan 0.000 0.451 46 K N -0.082 120.286 120.400 -0.055 0.000 2.155 46 K HA 0.021 4.341 4.320 -0.001 0.000 0.203 46 K C 2.085 178.678 176.600 -0.013 0.000 1.052 46 K CA 0.955 57.238 56.287 -0.005 0.000 0.948 46 K CB -0.193 32.303 32.500 -0.005 0.000 0.728 46 K HN 0.208 nan 8.250 nan 0.000 0.448 47 L N 1.642 122.834 121.223 -0.052 0.000 2.017 47 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 47 L C 2.161 179.004 176.870 -0.045 0.000 1.073 47 L CA 1.681 56.502 54.840 -0.032 0.000 0.745 47 L CB -0.367 41.666 42.059 -0.044 0.000 0.894 47 L HN 0.010 nan 8.230 nan 0.000 0.432 48 R N 0.036 120.483 120.500 -0.089 0.000 2.070 48 R HA -0.061 4.279 4.340 -0.001 0.000 0.233 48 R C 2.230 178.489 176.300 -0.068 0.000 1.137 48 R CA 1.489 57.525 56.100 -0.106 0.000 0.945 48 R CB -1.404 28.835 30.300 -0.102 0.000 0.845 48 R HN 0.525 nan 8.270 nan 0.000 0.430 49 A N 0.751 123.547 122.820 -0.040 0.000 1.903 49 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 49 A C 2.135 179.706 177.584 -0.023 0.000 1.191 49 A CA 1.838 53.863 52.037 -0.020 0.000 0.638 49 A CB -0.861 18.146 19.000 0.012 0.000 0.823 49 A HN 0.388 nan 8.150 nan 0.000 0.451 50 F N 1.010 120.842 119.950 -0.197 0.000 2.113 50 F HA -0.113 4.414 4.527 -0.001 0.000 0.297 50 F C 2.463 178.209 175.800 -0.089 0.000 1.103 50 F CA 2.308 60.165 58.000 -0.238 0.000 1.248 50 F CB -0.775 37.831 39.000 -0.656 0.000 0.999 50 F HN 0.187 nan 8.300 nan 0.000 0.475 51 T N 0.250 114.706 114.554 -0.164 0.000 2.759 51 T HA -0.183 4.167 4.350 -0.001 0.000 0.269 51 T C 1.350 175.961 174.700 -0.149 0.000 1.042 51 T CA 1.738 63.743 62.100 -0.159 0.000 1.140 51 T CB -0.397 68.432 68.868 -0.064 0.000 0.864 51 T HN 0.269 nan 8.240 nan 0.000 0.455 52 D N 0.801 121.117 120.400 -0.140 0.000 2.103 52 D HA 0.040 4.680 4.640 -0.001 0.000 0.199 52 D C 2.133 178.344 176.300 -0.148 0.000 0.978 52 D CA 0.612 54.545 54.000 -0.111 0.000 0.829 52 D CB -0.277 40.472 40.800 -0.084 0.000 0.981 52 D HN 0.280 nan 8.370 nan 0.000 0.464 53 I N 0.071 120.528 120.570 -0.189 0.000 2.226 53 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 53 I C 2.259 178.116 176.117 -0.433 0.000 1.100 53 I CA 0.951 62.102 61.300 -0.248 0.000 1.374 53 I CB -0.441 37.454 38.000 -0.175 0.000 1.057 53 I HN 0.072 nan 8.210 nan 0.000 0.413 54 Y N 2.570 122.487 120.300 -0.639 0.000 2.114 54 Y HA -0.280 4.270 4.550 -0.001 0.000 0.284 54 Y C 2.502 178.178 175.900 -0.374 0.000 1.143 54 Y CA 1.884 59.571 58.100 -0.688 0.000 1.135 54 Y CB -0.356 37.631 38.460 -0.789 0.000 0.980 54 Y HN 0.184 nan 8.280 nan 0.000 0.499 55 N N 0.487 119.136 118.700 -0.085 0.000 2.069 55 N HA -0.206 4.533 4.740 -0.001 0.000 0.191 55 N C 1.606 177.030 175.510 -0.144 0.000 1.031 55 N CA 1.784 54.806 53.050 -0.046 0.000 0.852 55 N CB -0.839 37.664 38.487 0.026 0.000 1.018 55 N HN 0.536 nan 8.380 nan 0.000 0.423 56 D N 0.026 120.330 120.400 -0.159 0.000 2.123 56 D HA -0.081 4.559 4.640 -0.001 0.000 0.196 56 D C 0.866 177.056 176.300 -0.183 0.000 0.992 56 D CA 0.396 54.314 54.000 -0.137 0.000 0.833 56 D CB -0.000 40.733 40.800 -0.112 0.000 0.954 56 D HN 0.044 nan 8.370 nan 0.000 0.455 60 G N 0.719 109.485 108.800 -0.056 0.000 2.634 60 G HA2 0.214 4.174 3.960 -0.001 0.000 0.255 60 G HA3 0.214 4.174 3.960 -0.001 0.000 0.255 60 G C -0.249 174.638 174.900 -0.021 0.000 1.205 60 G CA -0.062 45.017 45.100 -0.036 0.000 0.884 60 G HN 0.152 nan 8.290 nan 0.000 0.549 61 E N -0.927 119.266 120.200 -0.011 0.000 2.384 61 E HA 0.345 4.694 4.350 -0.001 0.000 0.266 61 E C -0.295 176.308 176.600 0.005 0.000 1.012 61 E CA 0.158 56.556 56.400 -0.003 0.000 0.901 61 E CB 0.458 30.156 29.700 -0.004 0.000 0.967 61 E HN 0.341 nan 8.360 nan 0.000 0.435 62 S N 1.634 117.341 115.700 0.012 0.000 2.578 62 S HA 0.413 4.883 4.470 -0.001 0.000 0.272 62 S C 0.318 174.938 174.600 0.033 0.000 1.145 62 S CA -0.113 58.103 58.200 0.027 0.000 0.835 62 S CB 1.098 64.312 63.200 0.023 0.000 1.104 62 S HN 0.607 nan 8.310 nan 0.000 0.458 63 G N 1.303 110.134 108.800 0.050 0.000 2.650 63 G HA2 0.199 4.159 3.960 -0.001 0.000 0.214 63 G HA3 0.199 4.159 3.960 -0.001 0.000 0.214 63 G C 0.248 175.198 174.900 0.084 0.000 1.136 63 G CA 0.276 45.412 45.100 0.061 0.000 0.789 63 G HN 0.568 nan 8.290 nan 0.000 0.536 64 L N 1.914 123.186 121.223 0.082 0.000 2.350 64 L HA 0.365 4.704 4.340 -0.001 0.000 0.275 64 L C 0.926 177.823 176.870 0.045 0.000 1.099 64 L CA -0.800 54.090 54.840 0.083 0.000 0.808 64 L CB 1.462 43.555 42.059 0.056 0.000 1.149 64 L HN 0.101 nan 8.230 nan 0.000 0.442 65 S N 1.323 117.048 115.700 0.043 0.000 2.608 65 S HA 0.154 4.623 4.470 -0.001 0.000 0.261 65 S C 0.833 175.441 174.600 0.014 0.000 1.314 65 S CA -0.624 57.590 58.200 0.025 0.000 0.992 65 S CB 0.997 64.212 63.200 0.025 0.000 0.935 65 S HN 0.614 nan 8.310 nan 0.000 0.564 66 K N -0.405 120.001 120.400 0.010 0.000 2.103 66 K HA -0.091 4.229 4.320 -0.001 0.000 0.207 66 K C 1.888 178.493 176.600 0.009 0.000 1.048 66 K CA 1.157 57.448 56.287 0.007 0.000 0.930 66 K CB -0.482 32.027 32.500 0.015 0.000 0.716 66 K HN 0.511 nan 8.250 nan 0.000 0.444 67 L N 1.660 122.891 121.223 0.013 0.000 2.056 67 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 67 L C 1.472 178.342 176.870 0.001 0.000 1.078 67 L CA 1.886 56.733 54.840 0.011 0.000 0.749 67 L CB -0.466 41.602 42.059 0.015 0.000 0.901 67 L HN 0.087 nan 8.230 nan 0.000 0.433 68 D N -0.090 120.315 120.400 0.009 0.000 2.126 68 D HA -0.247 4.393 4.640 -0.001 0.000 0.190 68 D C 2.308 178.591 176.300 -0.028 0.000 1.001 68 D CA 1.671 55.674 54.000 0.006 0.000 0.841 68 D CB -0.100 40.723 40.800 0.038 0.000 0.949 68 D HN 0.369 nan 8.370 nan 0.000 0.446 69 R N 0.413 120.896 120.500 -0.028 0.000 2.081 69 R HA -0.049 4.291 4.340 -0.001 0.000 0.235 69 R C 1.223 177.470 176.300 -0.090 0.000 1.131 69 R CA 0.640 56.710 56.100 -0.049 0.000 0.960 69 R CB 0.011 30.286 30.300 -0.041 0.000 0.856 69 R HN 0.271 nan 8.270 nan 0.000 0.436 73 A N 0.997 123.548 122.820 -0.449 0.000 1.908 73 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 73 A C 2.180 179.422 177.584 -0.570 0.000 1.181 73 A CA 2.516 53.956 52.037 -0.996 0.000 0.627 73 A CB -0.721 17.188 19.000 -1.818 0.000 0.818 73 A HN 0.219 nan 8.150 nan 0.000 0.445 74 V N -0.341 119.375 119.914 -0.329 0.000 2.323 74 V HA -0.183 3.937 4.120 -0.001 0.000 0.244 74 V C 3.051 179.087 176.094 -0.096 0.000 1.041 74 V CA 1.790 63.998 62.300 -0.153 0.000 1.025 74 V CB -1.279 30.500 31.823 -0.073 0.000 0.656 74 V HN 0.619 nan 8.190 nan 0.000 0.451 75 A N -0.057 122.701 122.820 -0.103 0.000 1.908 75 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 75 A C 2.410 179.969 177.584 -0.041 0.000 1.181 75 A CA 2.195 54.203 52.037 -0.048 0.000 0.627 75 A CB -0.745 18.144 19.000 -0.184 0.000 0.818 75 A HN 0.326 nan 8.150 nan 0.000 0.445 76 V N -0.129 119.739 119.914 -0.076 0.000 2.295 76 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 76 V C 2.768 178.852 176.094 -0.017 0.000 1.049 76 V CA 2.381 64.660 62.300 -0.035 0.000 1.024 76 V CB -0.836 30.989 31.823 0.004 0.000 0.648 76 V HN 0.566 nan 8.190 nan 0.000 0.447 77 S N -0.510 115.174 115.700 -0.026 0.000 2.419 77 S HA -0.206 4.264 4.470 -0.001 0.000 0.233 77 S C 2.196 176.786 174.600 -0.016 0.000 1.016 77 S CA 1.656 59.862 58.200 0.010 0.000 0.974 77 S CB -0.320 62.887 63.200 0.012 0.000 0.786 77 S HN 0.612 nan 8.310 nan 0.000 0.492 78 S N 1.241 116.914 115.700 -0.046 0.000 2.357 78 S HA 0.037 4.506 4.470 -0.001 0.000 0.221 78 S C 1.775 176.218 174.600 -0.261 0.000 1.031 78 S CA 0.710 58.850 58.200 -0.099 0.000 0.982 78 S CB -0.364 62.822 63.200 -0.024 0.000 0.853 78 S HN 0.467 nan 8.310 nan 0.000 0.458 79 I N 2.082 122.563 120.570 -0.149 0.000 2.208 79 I HA -0.172 3.998 4.170 -0.001 0.000 0.245 79 I C 1.625 177.627 176.117 -0.192 0.000 1.097 79 I CA 1.100 62.308 61.300 -0.154 0.000 1.363 79 I CB -0.303 37.672 38.000 -0.042 0.000 1.051 79 I HN 0.298 nan 8.210 nan 0.000 0.413 80 N N -0.643 117.995 118.700 -0.103 0.000 2.336 80 N HA -0.032 4.707 4.740 -0.001 0.000 0.189 80 N C -0.174 175.397 175.510 0.102 0.000 1.113 80 N CA 0.289 53.346 53.050 0.012 0.000 0.858 80 N CB -0.062 38.452 38.487 0.044 0.000 0.970 80 N HN 0.302 nan 8.380 nan 0.000 0.471 81 H N -1.023 118.089 119.070 0.069 0.000 2.677 81 H HA -0.184 4.371 4.556 -0.001 0.000 0.321 81 H C -0.121 175.275 175.328 0.113 0.000 1.171 81 H CA 0.411 56.508 56.048 0.082 0.000 1.139 81 H CB -1.884 27.916 29.762 0.063 0.000 1.515 81 H HN 0.230 nan 8.280 nan 0.000 0.423 82 C N 2.018 121.432 119.300 0.189 0.000 2.256 82 C HA 0.175 4.634 4.460 -0.001 0.000 0.333 82 C C 2.050 177.188 174.990 0.247 0.000 1.183 82 C CA -0.589 58.555 59.018 0.210 0.000 1.692 82 C CB -1.235 26.613 27.740 0.178 0.000 2.274 82 C HN 0.593 nan 8.230 nan 0.000 0.509 83 Y N 5.146 125.537 120.300 0.151 0.000 2.128 83 Y HA -0.211 4.339 4.550 -0.001 0.000 0.284 83 Y C 1.817 177.795 175.900 0.130 0.000 1.154 83 Y CA 2.680 60.861 58.100 0.136 0.000 1.149 83 Y CB -0.971 37.566 38.460 0.129 0.000 0.976 83 Y HN 0.838 nan 8.280 nan 0.000 0.505 84 Y N -0.172 120.075 120.300 -0.088 0.000 2.070 84 Y HA -0.308 4.242 4.550 0.001 0.000 0.280 84 Y C 2.636 178.463 175.900 -0.121 0.000 1.148 84 Y CA 2.242 60.233 58.100 -0.181 0.000 1.125 84 Y CB -0.915 37.532 38.460 -0.021 0.000 0.975 84 Y HN 0.250 nan 8.280 nan 0.000 0.492 85 C N -0.341 119.118 119.300 0.265 0.000 2.467 85 C HA -0.032 4.428 4.460 -0.001 0.000 0.279 85 C C 2.747 177.811 174.990 0.124 0.000 1.347 85 C CA 0.476 59.697 59.018 0.338 0.000 1.748 85 C CB -1.387 26.590 27.740 0.395 0.000 1.977 85 C HN 0.566 nan 8.230 nan 0.000 0.501 86 L N 0.782 122.035 121.223 0.050 0.000 2.042 86 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 86 L C 2.713 179.532 176.870 -0.085 0.000 1.076 86 L CA 1.743 56.590 54.840 0.011 0.000 0.749 86 L CB -1.062 41.040 42.059 0.072 0.000 0.893 86 L HN 0.349 nan 8.230 nan 0.000 0.432 87 T N -0.321 114.099 114.554 -0.223 0.000 2.701 87 T HA -0.155 4.195 4.350 -0.001 0.000 0.263 87 T C 1.990 176.339 174.700 -0.585 0.000 1.040 87 T CA 1.414 63.294 62.100 -0.366 0.000 1.147 87 T CB -0.262 68.251 68.868 -0.592 0.000 0.865 87 T HN 0.441 nan 8.240 nan 0.000 0.426 88 A N 1.301 123.612 122.820 -0.847 0.000 1.873 88 A HA -0.122 4.198 4.320 -0.001 0.000 0.215 88 A C 2.105 179.188 177.584 -0.834 0.000 1.186 88 A CA 1.207 52.442 52.037 -1.336 0.000 0.616 88 A CB -0.724 17.566 19.000 -1.183 0.000 0.823 88 A HN 0.578 nan 8.150 nan 0.000 0.442 89 H N -0.862 118.034 119.070 -0.290 0.000 2.512 89 H HA 0.021 4.577 4.556 -0.001 0.000 0.279 89 H C 2.370 177.613 175.328 -0.142 0.000 0.999 89 H CA 0.771 56.718 56.048 -0.169 0.000 1.283 89 H CB -0.338 29.317 29.762 -0.178 0.000 1.421 89 H HN 0.519 nan 8.280 nan 0.000 0.554 90 G N 1.165 109.926 108.800 -0.066 0.000 2.446 90 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.217 90 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.217 90 G C 1.998 176.870 174.900 -0.046 0.000 1.168 90 G CA 1.255 46.330 45.100 -0.042 0.000 0.771 90 G HN 0.455 nan 8.290 nan 0.000 0.551 91 A N 1.274 124.033 122.820 -0.100 0.000 1.892 91 A HA 0.141 4.461 4.320 -0.001 0.000 0.218 91 A C 2.854 180.428 177.584 -0.017 0.000 1.188 91 A CA 2.632 54.642 52.037 -0.044 0.000 0.631 91 A CB -0.951 18.035 19.000 -0.024 0.000 0.822 91 A HN 0.933 nan 8.150 nan 0.000 0.447 92 A N -0.785 122.007 122.820 -0.047 0.000 1.908 92 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 92 A C 2.246 179.842 177.584 0.019 0.000 1.181 92 A CA 1.878 53.917 52.037 0.004 0.000 0.627 92 A CB -0.928 18.086 19.000 0.023 0.000 0.818 92 A HN 0.425 nan 8.150 nan 0.000 0.445 93 V N -0.053 119.868 119.914 0.012 0.000 2.358 93 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 93 V C 2.644 178.748 176.094 0.017 0.000 1.047 93 V CA 2.151 64.459 62.300 0.014 0.000 1.035 93 V CB -0.773 31.055 31.823 0.008 0.000 0.658 93 V HN 0.529 nan 8.190 nan 0.000 0.452 94 R N -0.302 120.207 120.500 0.016 0.000 2.081 94 R HA -0.214 4.125 4.340 -0.001 0.000 0.235 94 R C 2.380 178.693 176.300 0.022 0.000 1.131 94 R CA 1.745 57.858 56.100 0.021 0.000 0.960 94 R CB -0.320 29.994 30.300 0.023 0.000 0.856 94 R HN 0.464 nan 8.270 nan 0.000 0.436 95 Q N 1.144 120.958 119.800 0.024 0.000 2.049 95 Q HA -0.049 4.291 4.340 -0.001 0.000 0.198 95 Q C 1.973 177.988 176.000 0.024 0.000 0.971 95 Q CA 1.446 57.264 55.803 0.026 0.000 0.833 95 Q CB -0.219 28.538 28.738 0.032 0.000 0.896 95 Q HN 0.297 nan 8.270 nan 0.000 0.434 96 L N 0.247 121.485 121.223 0.026 0.000 2.056 96 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 96 L C 2.474 179.356 176.870 0.021 0.000 1.078 96 L CA 1.575 56.429 54.840 0.025 0.000 0.749 96 L CB -0.558 41.518 42.059 0.027 0.000 0.901 96 L HN 0.403 nan 8.230 nan 0.000 0.433 97 S N -0.977 114.735 115.700 0.020 0.000 2.446 97 S HA 0.037 4.507 4.470 -0.001 0.000 0.225 97 S C 1.614 176.225 174.600 0.018 0.000 1.016 97 S CA 0.545 58.756 58.200 0.019 0.000 0.943 97 S CB 0.253 63.465 63.200 0.019 0.000 0.786 97 S HN 0.530 nan 8.310 nan 0.000 0.508 98 G N 0.993 109.804 108.800 0.018 0.000 2.143 98 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.248 98 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.248 98 G C -0.300 174.610 174.900 0.017 0.000 0.991 98 G CA 0.310 45.420 45.100 0.017 0.000 0.689 98 G HN 0.710 nan 8.290 nan 0.000 0.522 99 D N -0.592 119.819 120.400 0.019 0.000 2.389 99 D HA 0.515 5.155 4.640 -0.001 0.000 0.256 99 D C -1.021 175.292 176.300 0.022 0.000 1.239 99 D CA -2.037 51.975 54.000 0.020 0.000 0.925 99 D CB 1.475 42.287 40.800 0.020 0.000 1.145 99 D HN 0.033 nan 8.370 nan 0.000 0.542 100 P HA -0.071 nan 4.420 nan 0.000 0.218 100 P C 1.131 178.447 177.300 0.027 0.000 1.148 100 P CA 1.059 64.174 63.100 0.025 0.000 0.822 100 P CB 0.327 32.042 31.700 0.025 0.000 0.784 101 A N -0.457 122.378 122.820 0.025 0.000 1.902 101 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 101 A C 2.124 179.725 177.584 0.029 0.000 1.181 101 A CA 1.485 53.538 52.037 0.026 0.000 0.623 101 A CB -1.646 17.368 19.000 0.023 0.000 0.818 101 A HN 0.172 nan 8.150 nan 0.000 0.443 102 L N 0.206 121.446 121.223 0.029 0.000 2.012 102 L HA -0.054 4.285 4.340 -0.001 0.000 0.210 102 L C 2.406 179.297 176.870 0.035 0.000 1.073 102 L CA 2.461 57.321 54.840 0.034 0.000 0.748 102 L CB -1.158 40.920 42.059 0.031 0.000 0.891 102 L HN 0.301 nan 8.230 nan 0.000 0.431 103 G N -0.753 108.065 108.800 0.029 0.000 2.476 103 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.218 103 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.218 103 G C 0.885 175.805 174.900 0.034 0.000 1.164 103 G CA 0.442 45.558 45.100 0.027 0.000 0.768 103 G HN 0.433 nan 8.290 nan 0.000 0.560 110 F N 3.015 122.963 119.950 -0.003 0.000 2.365 110 F HA 0.237 4.764 4.527 -0.000 0.000 0.300 110 F C 1.598 177.403 175.800 0.008 0.000 1.090 110 F CA 0.596 58.596 58.000 0.001 0.000 1.408 110 F CB -0.079 38.919 39.000 -0.003 0.000 1.060 110 F HN 0.313 nan 8.300 nan 0.000 0.534 111 R N 0.939 121.042 120.500 -0.662 0.000 2.193 111 R HA 0.036 4.375 4.340 -0.001 0.000 0.229 111 R C 2.205 178.429 176.300 -0.125 0.000 1.110 111 R CA 0.885 56.763 56.100 -0.371 0.000 0.988 111 R CB -0.576 29.449 30.300 -0.457 0.000 0.871 111 R HN 0.459 nan 8.270 nan 0.000 0.458 112 A N 0.687 123.453 122.820 -0.090 0.000 2.208 112 A HA 0.171 4.491 4.320 -0.001 0.000 0.209 112 A C 2.044 179.635 177.584 0.012 0.000 1.161 112 A CA 0.864 52.883 52.037 -0.030 0.000 0.782 112 A CB -0.084 18.900 19.000 -0.026 0.000 0.816 112 A HN 0.325 nan 8.150 nan 0.000 0.477 113 A N -0.698 122.150 122.820 0.047 0.000 2.123 113 A HA 0.209 4.529 4.320 -0.001 0.000 0.214 113 A C 0.443 178.064 177.584 0.062 0.000 1.152 113 A CA 0.795 52.874 52.037 0.070 0.000 0.728 113 A CB -0.085 18.983 19.000 0.114 0.000 0.814 113 A HN 0.394 nan 8.150 nan 0.000 0.464 114 D N -0.989 119.447 120.400 0.059 0.000 2.737 114 D HA -0.117 4.523 4.640 -0.001 0.000 0.243 114 D C -0.360 175.973 176.300 0.055 0.000 1.109 114 D CA 0.744 54.773 54.000 0.048 0.000 0.702 114 D CB -1.731 39.090 40.800 0.034 0.000 1.068 114 D HN 0.465 nan 8.370 nan 0.000 0.432 115 L N -0.084 121.184 121.223 0.075 0.000 2.431 115 L HA 0.429 4.769 4.340 -0.001 0.000 0.260 115 L C 1.554 178.459 176.870 0.058 0.000 1.098 115 L CA -0.761 54.122 54.840 0.071 0.000 0.800 115 L CB 0.913 43.030 42.059 0.096 0.000 1.210 115 L HN 0.119 nan 8.230 nan 0.000 0.465 116 S N -0.263 115.464 115.700 0.046 0.000 2.608 116 S HA 0.205 4.675 4.470 -0.001 0.000 0.261 116 S C -2.005 172.621 174.600 0.043 0.000 1.314 116 S CA -0.987 57.232 58.200 0.032 0.000 0.992 116 S CB 0.763 63.972 63.200 0.014 0.000 0.935 116 S HN 0.391 nan 8.310 nan 0.000 0.564 117 P HA -0.089 nan 4.420 nan 0.000 0.218 117 P C 1.675 179.005 177.300 0.049 0.000 1.148 117 P CA 0.984 64.108 63.100 0.039 0.000 0.822 117 P CB 0.011 31.721 31.700 0.017 0.000 0.784 118 R N 0.125 120.631 120.500 0.010 0.000 2.073 118 R HA -0.165 4.174 4.340 -0.001 0.000 0.234 118 R C 2.164 178.565 176.300 0.168 0.000 1.134 118 R CA 1.712 57.811 56.100 -0.002 0.000 0.952 118 R CB -0.510 29.693 30.300 -0.162 0.000 0.850 118 R HN 0.187 nan 8.270 nan 0.000 0.433 119 Q N -0.648 119.221 119.800 0.115 0.000 2.124 119 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 119 Q C 2.002 178.053 176.000 0.084 0.000 0.977 119 Q CA 2.156 58.028 55.803 0.116 0.000 0.850 119 Q CB 0.044 28.823 28.738 0.069 0.000 0.901 119 Q HN 0.383 nan 8.270 nan 0.000 0.429 120 T N 1.216 115.830 114.554 0.100 0.000 2.684 120 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 120 T C 0.987 175.752 174.700 0.108 0.000 1.036 120 T CA 0.846 63.019 62.100 0.120 0.000 1.148 120 T CB -0.393 68.559 68.868 0.141 0.000 0.863 120 T HN 0.423 nan 8.240 nan 0.000 0.436 124 E N 0.737 120.876 120.200 -0.103 0.000 2.110 124 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 124 E C 1.777 178.428 176.600 0.086 0.000 0.988 124 E CA 1.718 58.167 56.400 0.083 0.000 0.804 124 E CB 0.015 29.814 29.700 0.164 0.000 0.745 124 E HN 0.422 nan 8.360 nan 0.000 0.458 125 F N 1.529 121.440 119.950 -0.066 0.000 2.146 125 F HA -0.093 4.434 4.527 -0.001 0.000 0.298 125 F C 2.266 178.017 175.800 -0.083 0.000 1.096 125 F CA 1.360 59.319 58.000 -0.068 0.000 1.275 125 F CB -0.192 38.749 39.000 -0.098 0.000 1.008 125 F HN -0.044 nan 8.300 nan 0.000 0.480 126 A N -0.240 122.546 122.820 -0.058 0.000 1.972 126 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 126 A C 2.289 179.778 177.584 -0.159 0.000 1.169 126 A CA 1.773 53.723 52.037 -0.145 0.000 0.635 126 A CB -1.335 17.601 19.000 -0.106 0.000 0.810 126 A HN 0.285 nan 8.150 nan 0.000 0.446 127 V N 0.222 120.070 119.914 -0.109 0.000 2.261 127 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 127 V C 2.566 178.615 176.094 -0.075 0.000 1.047 127 V CA 2.430 64.707 62.300 -0.038 0.000 1.015 127 V CB -0.584 31.292 31.823 0.088 0.000 0.642 127 V HN 0.717 nan 8.190 nan 0.000 0.446 128 K N -0.409 119.921 120.400 -0.117 0.000 2.057 128 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 128 K C 2.133 178.610 176.600 -0.206 0.000 1.050 128 K CA 1.399 57.606 56.287 -0.134 0.000 0.935 128 K CB -0.215 32.211 32.500 -0.123 0.000 0.715 128 K HN 0.296 nan 8.250 nan 0.000 0.439 129 L N 1.220 122.233 121.223 -0.351 0.000 2.131 129 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 129 L C 1.893 178.656 176.870 -0.180 0.000 1.092 129 L CA 1.825 56.466 54.840 -0.332 0.000 0.759 129 L CB -0.530 41.240 42.059 -0.482 0.000 0.903 129 L HN 0.210 nan 8.230 nan 0.000 0.435 130 T N -1.313 113.158 114.554 -0.137 0.000 2.851 130 T HA -0.069 4.280 4.350 -0.001 0.000 0.262 130 T C 1.650 176.318 174.700 -0.054 0.000 1.043 130 T CA 1.356 63.410 62.100 -0.077 0.000 1.140 130 T CB 0.018 68.854 68.868 -0.054 0.000 0.872 130 T HN 0.420 nan 8.240 nan 0.000 0.446 131 E N 1.169 121.336 120.200 -0.054 0.000 2.140 131 E HA 0.004 4.354 4.350 -0.001 0.000 0.191 131 E C 0.876 177.455 176.600 -0.036 0.000 0.973 131 E CA 0.617 56.998 56.400 -0.032 0.000 0.829 131 E CB 0.276 29.965 29.700 -0.017 0.000 0.781 131 E HN 0.643 nan 8.360 nan 0.000 0.466 132 E N -0.020 120.148 120.200 -0.054 0.000 3.832 132 E HA 0.119 4.469 4.350 -0.001 0.000 0.250 132 E C -2.406 174.157 176.600 -0.062 0.000 1.215 132 E CA -1.078 55.295 56.400 -0.045 0.000 1.179 132 E CB 0.796 30.477 29.700 -0.030 0.000 1.270 132 E HN -0.032 nan 8.360 nan 0.000 0.405 133 P HA -0.219 nan 4.420 nan 0.000 0.218 133 P C 1.404 178.674 177.300 -0.050 0.000 1.148 133 P CA 1.634 64.686 63.100 -0.081 0.000 0.822 133 P CB 0.244 31.900 31.700 -0.073 0.000 0.784 134 A N 0.500 123.300 122.820 -0.033 0.000 2.076 134 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 134 A C 1.993 179.569 177.584 -0.013 0.000 1.160 134 A CA 1.474 53.501 52.037 -0.018 0.000 0.653 134 A CB -0.887 18.105 19.000 -0.012 0.000 0.801 134 A HN 0.251 nan 8.150 nan 0.000 0.455 135 K N -0.453 119.936 120.400 -0.019 0.000 2.399 135 K HA 0.251 4.570 4.320 -0.001 0.000 0.204 135 K C -0.467 176.131 176.600 -0.004 0.000 1.023 135 K CA -0.426 55.856 56.287 -0.008 0.000 1.127 135 K CB 0.411 32.906 32.500 -0.008 0.000 0.856 135 K HN 0.289 nan 8.250 nan 0.000 0.514 136 I N 2.769 123.331 120.570 -0.014 0.000 2.648 136 I HA 0.002 4.171 4.170 -0.001 0.000 0.284 136 I C 0.611 176.755 176.117 0.046 0.000 1.153 136 I CA 0.126 61.433 61.300 0.012 0.000 1.426 136 I CB 0.267 38.268 38.000 0.002 0.000 1.381 136 I HN -0.149 nan 8.210 nan 0.000 0.571 137 V N 2.942 122.900 119.914 0.074 0.000 3.182 137 V HA 0.502 4.621 4.120 -0.001 0.000 0.308 137 V C 0.809 176.952 176.094 0.082 0.000 1.240 137 V CA -0.805 61.535 62.300 0.066 0.000 1.063 137 V CB 1.680 33.532 31.823 0.049 0.000 1.076 137 V HN 0.631 nan 8.190 nan 0.000 0.446 138 E N 1.704 121.942 120.200 0.063 0.000 2.130 138 E HA -0.145 4.205 4.350 -0.001 0.000 0.196 138 E C 1.879 178.513 176.600 0.057 0.000 0.998 138 E CA 2.543 58.977 56.400 0.057 0.000 0.806 138 E CB -0.547 29.178 29.700 0.041 0.000 0.738 138 E HN 1.028 nan 8.360 nan 0.000 0.459 139 A N 0.767 123.621 122.820 0.056 0.000 1.940 139 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 139 A C 1.901 179.530 177.584 0.074 0.000 1.176 139 A CA 1.870 53.940 52.037 0.055 0.000 0.631 139 A CB -0.636 18.395 19.000 0.051 0.000 0.814 139 A HN 0.302 nan 8.150 nan 0.000 0.446 140 D N -0.577 119.888 120.400 0.108 0.000 2.117 140 D HA -0.121 4.519 4.640 -0.001 0.000 0.197 140 D C 2.184 178.552 176.300 0.113 0.000 0.987 140 D CA 1.152 55.258 54.000 0.178 0.000 0.829 140 D CB -0.264 40.705 40.800 0.282 0.000 0.961 140 D HN 0.467 nan 8.370 nan 0.000 0.460 141 R N 0.544 121.082 120.500 0.063 0.000 2.090 141 R HA 0.065 4.405 4.340 -0.001 0.000 0.228 141 R C 2.299 178.581 176.300 -0.029 0.000 1.110 141 R CA 0.898 56.967 56.100 -0.052 0.000 0.973 141 R CB -0.112 30.181 30.300 -0.011 0.000 0.869 141 R HN 0.051 nan 8.270 nan 0.000 0.440 142 A N 1.159 123.987 122.820 0.013 0.000 1.969 142 A HA -0.078 4.242 4.320 -0.001 0.000 0.218 142 A C 2.302 179.900 177.584 0.024 0.000 1.169 142 A CA 1.572 53.620 52.037 0.018 0.000 0.635 142 A CB -0.459 18.556 19.000 0.025 0.000 0.810 142 A HN 0.378 nan 8.150 nan 0.000 0.445 143 A N -0.272 122.568 122.820 0.034 0.000 1.930 143 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 143 A C 2.146 179.764 177.584 0.056 0.000 1.175 143 A CA 1.348 53.414 52.037 0.049 0.000 0.627 143 A CB -0.509 18.534 19.000 0.072 0.000 0.815 143 A HN 0.466 nan 8.150 nan 0.000 0.443 144 L N -1.028 120.203 121.223 0.013 0.000 2.017 144 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 144 L C 2.890 179.859 176.870 0.166 0.000 1.073 144 L CA 1.458 56.341 54.840 0.072 0.000 0.745 144 L CB -0.468 41.472 42.059 -0.198 0.000 0.894 144 L HN 0.365 nan 8.230 nan 0.000 0.432 145 R N -0.000 120.539 120.500 0.066 0.000 2.091 145 R HA -0.227 4.113 4.340 -0.001 0.000 0.238 145 R C 2.314 178.628 176.300 0.024 0.000 1.136 145 R CA 1.467 57.598 56.100 0.052 0.000 0.959 145 R CB -0.307 30.007 30.300 0.023 0.000 0.856 145 R HN 0.272 nan 8.270 nan 0.000 0.437 146 K N 0.384 120.799 120.400 0.025 0.000 2.152 146 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 146 K C 1.795 178.388 176.600 -0.011 0.000 1.048 146 K CA 1.375 57.667 56.287 0.009 0.000 0.933 146 K CB -0.003 32.509 32.500 0.021 0.000 0.721 146 K HN 0.178 nan 8.250 nan 0.000 0.447 147 A N -0.317 122.508 122.820 0.007 0.000 2.208 147 A HA 0.172 4.491 4.320 -0.001 0.000 0.209 147 A C 1.083 178.524 177.584 -0.239 0.000 1.161 147 A CA 0.911 52.924 52.037 -0.040 0.000 0.782 147 A CB -0.004 19.053 19.000 0.094 0.000 0.816 147 A HN 0.474 nan 8.150 nan 0.000 0.477 148 G N -2.031 106.616 108.800 -0.254 0.000 2.155 148 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.135 148 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.135 148 G C -0.334 174.242 174.900 -0.540 0.000 1.023 148 G CA -0.368 44.513 45.100 -0.365 0.000 0.688 148 G HN 0.220 nan 8.290 nan 0.000 0.499 149 F N 1.960 121.882 119.950 -0.046 0.000 2.450 149 F HA 0.723 5.249 4.527 -0.001 0.000 0.332 149 F C 1.087 176.858 175.800 -0.048 0.000 1.093 149 F CA -0.352 57.616 58.000 -0.054 0.000 1.003 149 F CB 1.854 40.804 39.000 -0.084 0.000 1.151 149 F HN 0.259 nan 8.300 nan 0.000 0.474 150 S N 0.438 116.236 115.700 0.162 0.000 2.655 150 S HA 0.175 4.645 4.470 -0.001 0.000 0.265 150 S C 0.590 175.235 174.600 0.076 0.000 1.240 150 S CA -0.539 57.711 58.200 0.083 0.000 0.986 150 S CB 0.877 64.112 63.200 0.058 0.000 0.985 150 S HN 0.586 nan 8.310 nan 0.000 0.562 151 D N 0.313 120.739 120.400 0.043 0.000 2.144 151 D HA -0.027 4.612 4.640 -0.001 0.000 0.200 151 D C 2.004 178.344 176.300 0.065 0.000 0.978 151 D CA 0.987 55.010 54.000 0.038 0.000 0.833 151 D CB -0.240 40.571 40.800 0.019 0.000 0.961 151 D HN 0.525 nan 8.370 nan 0.000 0.470 152 R N 0.963 121.495 120.500 0.054 0.000 2.092 152 R HA -0.078 4.262 4.340 -0.001 0.000 0.231 152 R C 1.102 177.483 176.300 0.135 0.000 1.119 152 R CA 1.298 57.444 56.100 0.076 0.000 0.970 152 R CB -0.449 29.861 30.300 0.018 0.000 0.864 152 R HN 0.066 nan 8.270 nan 0.000 0.440 153 D N -0.071 120.392 120.400 0.105 0.000 2.144 153 D HA -0.099 4.541 4.640 -0.001 0.000 0.200 153 D C 1.910 178.197 176.300 -0.023 0.000 0.978 153 D CA 1.291 55.347 54.000 0.094 0.000 0.833 153 D CB -0.109 40.835 40.800 0.241 0.000 0.961 153 D HN 0.309 nan 8.370 nan 0.000 0.470 154 I N 0.479 121.030 120.570 -0.031 0.000 2.226 154 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 154 I C 2.520 178.640 176.117 0.006 0.000 1.100 154 I CA 0.785 62.005 61.300 -0.134 0.000 1.374 154 I CB -0.220 37.697 38.000 -0.139 0.000 1.057 154 I HN 0.185 nan 8.210 nan 0.000 0.413 155 W N 2.602 123.863 121.300 -0.065 0.000 2.342 155 W HA -0.233 4.427 4.660 -0.000 0.000 0.297 155 W C 1.740 178.241 176.519 -0.030 0.000 1.213 155 W CA 1.805 59.133 57.345 -0.028 0.000 1.251 155 W CB -0.287 29.160 29.460 -0.023 0.000 1.136 155 W HN 0.227 nan 8.180 nan 0.000 0.526 156 D N 0.467 120.929 120.400 0.104 0.000 2.137 156 D HA -0.111 4.529 4.640 -0.001 0.000 0.202 156 D C 2.247 178.491 176.300 -0.093 0.000 0.970 156 D CA 1.623 55.627 54.000 0.007 0.000 0.837 156 D CB -0.638 40.203 40.800 0.068 0.000 0.981 156 D HN 0.226 nan 8.370 nan 0.000 0.475 157 I N 1.403 121.908 120.570 -0.108 0.000 2.127 157 I HA -0.279 3.891 4.170 -0.001 0.000 0.241 157 I C 2.522 178.624 176.117 -0.025 0.000 1.075 157 I CA 1.215 62.449 61.300 -0.109 0.000 1.334 157 I CB -0.343 37.524 38.000 -0.220 0.000 1.040 157 I HN -0.080 nan 8.210 nan 0.000 0.405 158 A N 0.244 123.072 122.820 0.014 0.000 1.892 158 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 158 A C 2.487 179.978 177.584 -0.155 0.000 1.188 158 A CA 2.523 54.566 52.037 0.011 0.000 0.631 158 A CB -0.890 18.124 19.000 0.023 0.000 0.822 158 A HN 0.421 nan 8.150 nan 0.000 0.447 159 S N -0.744 114.762 115.700 -0.322 0.000 2.383 159 S HA -0.106 4.364 4.470 -0.001 0.000 0.227 159 S C 2.025 176.536 174.600 -0.149 0.000 1.026 159 S CA 1.655 59.640 58.200 -0.358 0.000 0.981 159 S CB -0.462 62.387 63.200 -0.585 0.000 0.818 159 S HN 0.724 nan 8.310 nan 0.000 0.472 160 T N 2.432 116.935 114.554 -0.086 0.000 2.701 160 T HA 0.001 4.351 4.350 -0.001 0.000 0.263 160 T C 2.229 177.044 174.700 0.192 0.000 1.040 160 T CA 1.201 63.335 62.100 0.057 0.000 1.147 160 T CB -0.581 68.308 68.868 0.035 0.000 0.865 160 T HN 0.445 nan 8.240 nan 0.000 0.426 161 A N 1.659 124.529 122.820 0.082 0.000 1.892 161 A HA 0.018 4.338 4.320 -0.001 0.000 0.218 161 A C 2.642 180.257 177.584 0.051 0.000 1.188 161 A CA 2.130 54.207 52.037 0.067 0.000 0.631 161 A CB -1.222 17.768 19.000 -0.016 0.000 0.822 161 A HN 0.521 nan 8.150 nan 0.000 0.447 162 A N -1.433 121.382 122.820 -0.008 0.000 1.902 162 A HA -0.053 4.267 4.320 -0.001 0.000 0.217 162 A C 2.067 179.639 177.584 -0.021 0.000 1.181 162 A CA 1.652 53.666 52.037 -0.038 0.000 0.623 162 A CB -0.722 18.224 19.000 -0.089 0.000 0.818 162 A HN 0.708 nan 8.150 nan 0.000 0.443 163 F N -0.477 119.372 119.950 -0.167 0.000 2.134 163 F HA -0.121 4.406 4.527 -0.001 0.000 0.299 163 F C 1.721 177.292 175.800 -0.381 0.000 1.097 163 F CA 1.502 59.328 58.000 -0.289 0.000 1.264 163 F CB -0.304 38.438 39.000 -0.429 0.000 1.001 163 F HN 0.203 nan 8.300 nan 0.000 0.479 164 F N 0.239 120.193 119.950 0.007 0.000 2.407 164 F HA -0.058 4.470 4.527 0.000 0.000 0.299 164 F C 1.623 177.360 175.800 -0.104 0.000 1.097 164 F CA 0.389 58.342 58.000 -0.078 0.000 1.422 164 F CB -0.917 38.066 39.000 -0.030 0.000 1.067 164 F HN -0.138 nan 8.300 nan 0.000 0.539 168 N N 1.752 120.460 118.700 0.012 0.000 2.091 168 N HA -0.139 4.601 4.740 -0.001 0.000 0.193 168 N C 1.706 177.233 175.510 0.028 0.000 1.021 168 N CA 1.379 54.468 53.050 0.065 0.000 0.862 168 N CB -0.127 38.407 38.487 0.079 0.000 1.018 168 N HN 0.325 nan 8.380 nan 0.000 0.429 169 R N 0.427 120.921 120.500 -0.010 0.000 2.115 169 R HA 0.012 4.352 4.340 -0.001 0.000 0.226 169 R C 2.215 178.501 176.300 -0.023 0.000 1.100 169 R CA 0.609 56.702 56.100 -0.011 0.000 0.980 169 R CB -0.152 30.134 30.300 -0.022 0.000 0.875 169 R HN 0.090 nan 8.270 nan 0.000 0.445 170 V N 1.058 120.944 119.914 -0.047 0.000 2.307 170 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 170 V C 2.460 178.517 176.094 -0.062 0.000 1.045 170 V CA 1.930 64.195 62.300 -0.059 0.000 1.024 170 V CB -0.681 31.101 31.823 -0.068 0.000 0.651 170 V HN 0.367 nan 8.190 nan 0.000 0.449 171 A N 0.279 123.064 122.820 -0.059 0.000 1.873 171 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 171 A C 2.465 180.065 177.584 0.026 0.000 1.193 171 A CA 2.496 54.509 52.037 -0.040 0.000 0.629 171 A CB -1.016 17.990 19.000 0.011 0.000 0.826 171 A HN 0.591 nan 8.150 nan 0.000 0.447 172 A N -0.204 122.643 122.820 0.045 0.000 1.892 172 A HA 0.044 4.363 4.320 -0.001 0.000 0.218 172 A C 2.553 180.154 177.584 0.029 0.000 1.188 172 A CA 2.671 54.742 52.037 0.056 0.000 0.631 172 A CB -1.195 17.837 19.000 0.053 0.000 0.822 172 A HN 1.230 nan 8.150 nan 0.000 0.447 173 A N 0.012 122.835 122.820 0.004 0.000 1.933 173 A HA -0.033 4.287 4.320 -0.001 0.000 0.218 173 A C 2.037 179.612 177.584 -0.016 0.000 1.175 173 A CA 1.667 53.699 52.037 -0.009 0.000 0.628 173 A CB -0.629 18.357 19.000 -0.023 0.000 0.814 173 A HN 1.161 nan 8.150 nan 0.000 0.444 174 I N -5.122 115.434 120.570 -0.023 0.000 4.018 174 I HA 0.267 4.436 4.170 -0.001 0.000 0.337 174 I C 0.160 176.275 176.117 -0.003 0.000 1.327 174 I CA 0.174 61.455 61.300 -0.032 0.000 1.100 174 I CB 0.070 38.029 38.000 -0.069 0.000 1.025 174 I HN 0.194 nan 8.210 nan 0.000 0.396 178 P HA 0.167 nan 4.420 nan 0.000 0.276 178 P C -0.656 176.581 177.300 -0.105 0.000 1.244 178 P CA -0.583 62.256 63.100 -0.434 0.000 0.801 178 P CB 0.692 31.843 31.700 -0.914 0.000 1.006 179 N N 1.012 119.700 118.700 -0.020 0.000 2.458 179 N HA -0.052 4.688 4.740 -0.001 0.000 0.258 179 N C 1.035 176.457 175.510 -0.146 0.000 1.219 179 N CA 0.328 53.304 53.050 -0.124 0.000 0.902 179 N CB -0.252 37.996 38.487 -0.398 0.000 1.076 179 N HN 0.482 nan 8.380 nan 0.000 0.455 180 D N 1.481 121.844 120.400 -0.063 0.000 2.182 180 D HA -0.178 4.462 4.640 -0.001 0.000 0.201 180 D C 0.766 177.053 176.300 -0.022 0.000 0.986 180 D CA 1.409 55.436 54.000 0.044 0.000 0.847 180 D CB 0.213 41.052 40.800 0.064 0.000 0.942 180 D HN 0.559 nan 8.370 nan 0.000 0.467 181 E N -1.150 118.956 120.200 -0.157 0.000 2.268 181 E HA -0.136 4.214 4.350 -0.001 0.000 0.195 181 E C 1.602 178.087 176.600 -0.191 0.000 0.995 181 E CA 0.556 56.849 56.400 -0.177 0.000 0.836 181 E CB -0.314 29.233 29.700 -0.255 0.000 0.763 181 E HN 0.491 nan 8.360 nan 0.000 0.491 182 Y N 0.281 120.441 120.300 -0.232 0.000 2.224 182 Y HA -0.210 4.339 4.550 -0.002 0.000 0.289 182 Y C 2.213 177.987 175.900 -0.210 0.000 1.146 182 Y CA 1.325 59.260 58.100 -0.274 0.000 1.182 182 Y CB -0.367 37.839 38.460 -0.424 0.000 0.983 182 Y HN 0.270 nan 8.280 nan 0.000 0.524 183 H N -0.756 118.374 119.070 0.099 0.000 2.353 183 H HA 0.046 4.603 4.556 0.001 0.000 0.300 183 H C 1.360 176.716 175.328 0.046 0.000 1.090 183 H CA 0.932 57.020 56.048 0.066 0.000 1.327 183 H CB -0.543 29.256 29.762 0.063 0.000 1.383 183 H HN 0.283 nan 8.280 nan 0.000 0.508 187 R N 0.000 120.517 120.500 0.029 0.000 2.786 187 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 187 R CA 0.000 56.118 56.100 0.030 0.000 0.921 187 R CB 0.000 30.320 30.300 0.034 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535