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 1y6e_1_B DATA FIRST_RESID 1 DATA SEQUENCE SPILGYWKIK GLVQPTRLLL EYLEEKYEEH LYERDEGDKW RNKKFELGLE DATA SEQUENCE FPNLPYYIDG DVKLTQSMAI IRYIADKHNM LGGCPKERAE ISMLEGAVLD DATA SEQUENCE IRYGVSRIAY SKDFETLKVD FLSKLPEMLK MFEDRLCHKT YLNGDHVTHP DATA SEQUENCE DFMLYDALDV VLYMDPMCLD AFPKLVCFKK RIEAIPQIDK YLKSSKYIAW DATA SEQUENCE PLQGWQATFG GGDHPP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.629 174.600 0.049 0.000 1.055 1 S CA 0.000 58.228 58.200 0.048 0.000 1.107 1 S CB 0.000 63.218 63.200 0.029 0.000 0.593 2 P HA 0.413 nan 4.420 nan 0.000 0.269 2 P C -0.846 176.460 177.300 0.010 0.000 1.217 2 P CA -0.258 62.817 63.100 -0.042 0.000 0.783 2 P CB 0.393 32.101 31.700 0.014 0.000 0.898 3 I N 1.588 122.083 120.570 -0.126 0.000 2.436 3 I HA 0.290 4.465 4.170 0.008 0.000 0.289 3 I C -0.808 175.338 176.117 0.049 0.000 1.010 3 I CA -0.908 60.428 61.300 0.060 0.000 1.098 3 I CB 1.744 39.861 38.000 0.195 0.000 1.266 3 I HN 0.118 nan 8.210 nan 0.000 0.434 4 L N 6.401 127.686 121.223 0.103 0.000 2.298 4 L HA 0.722 5.066 4.340 0.008 0.000 0.284 4 L C -0.053 176.697 176.870 -0.200 0.000 1.013 4 L CA 0.018 54.855 54.840 -0.004 0.000 0.824 4 L CB 1.415 43.441 42.059 -0.054 0.000 1.221 4 L HN 0.583 nan 8.230 nan 0.000 0.418 5 G N 3.597 111.977 108.800 -0.701 0.000 2.417 5 G HA2 0.546 4.510 3.960 0.008 0.000 0.320 5 G HA3 0.546 4.510 3.960 0.008 0.000 0.320 5 G C -1.895 172.635 174.900 -0.617 0.000 1.204 5 G CA -0.196 44.288 45.100 -1.026 0.000 0.923 5 G HN 0.548 nan 8.290 nan 0.000 0.466 6 Y N 0.770 120.781 120.300 -0.482 0.000 2.814 6 Y HA 0.465 5.021 4.550 0.009 0.000 0.348 6 Y C -1.261 174.482 175.900 -0.262 0.000 1.245 6 Y CA -1.930 55.912 58.100 -0.430 0.000 1.086 6 Y CB 0.731 39.029 38.460 -0.270 0.000 1.373 6 Y HN 0.648 nan 8.280 nan 0.000 0.451 7 W N 2.985 123.801 121.300 -0.808 0.000 2.112 7 W HA 0.334 4.999 4.660 0.007 0.000 0.349 7 W C 0.435 176.823 176.519 -0.220 0.000 1.289 7 W CA -0.263 56.810 57.345 -0.453 0.000 1.256 7 W CB 0.451 29.463 29.460 -0.746 0.000 1.148 7 W HN 0.354 nan 8.180 nan 0.000 0.590 8 K N 4.175 124.730 120.400 0.259 0.000 2.737 8 K HA 0.197 4.521 4.320 0.008 0.000 0.251 8 K C -0.589 176.014 176.600 0.005 0.000 1.280 8 K CA 0.021 56.420 56.287 0.186 0.000 1.219 8 K CB -0.988 31.696 32.500 0.306 0.000 1.587 8 K HN 0.487 nan 8.250 nan 0.000 0.279 9 I N -2.771 117.740 120.570 -0.098 0.000 3.195 9 I HA 0.285 4.459 4.170 0.008 0.000 0.313 9 I C 0.184 176.265 176.117 -0.059 0.000 1.237 9 I CA -1.144 59.992 61.300 -0.274 0.000 0.963 9 I CB 1.841 39.474 38.000 -0.612 0.000 1.278 9 I HN -0.073 nan 8.210 nan 0.000 0.460 10 K N 2.255 122.558 120.400 -0.162 0.000 2.001 10 K HA 0.119 4.444 4.320 0.008 0.000 0.208 10 K C 1.393 178.015 176.600 0.037 0.000 1.048 10 K CA 1.442 57.694 56.287 -0.059 0.000 0.932 10 K CB -0.723 31.702 32.500 -0.125 0.000 0.715 10 K HN 0.959 nan 8.250 nan 0.000 0.437 11 G N 1.596 110.393 108.800 -0.006 0.000 2.616 11 G HA2 -0.354 3.611 3.960 0.008 0.000 0.361 11 G HA3 -0.354 3.611 3.960 0.008 0.000 0.361 11 G C 0.749 175.687 174.900 0.063 0.000 1.361 11 G CA 0.830 45.996 45.100 0.111 0.000 0.969 11 G HN 0.290 nan 8.290 nan 0.000 0.528 12 L N -0.278 120.979 121.223 0.056 0.000 2.552 12 L HA 0.158 4.502 4.340 0.008 0.000 0.227 12 L C 2.483 179.171 176.870 -0.304 0.000 1.146 12 L CA 0.362 55.138 54.840 -0.107 0.000 0.858 12 L CB 0.050 42.071 42.059 -0.063 0.000 0.969 12 L HN 0.278 nan 8.230 nan 0.000 0.451 13 V N -1.281 118.332 119.914 -0.502 0.000 3.643 13 V HA -0.034 4.091 4.120 0.008 0.000 0.280 13 V C 1.977 177.954 176.094 -0.194 0.000 1.351 13 V CA 0.313 62.344 62.300 -0.447 0.000 1.073 13 V CB 0.850 32.226 31.823 -0.746 0.000 0.863 13 V HN 0.338 nan 8.190 nan 0.000 0.436 14 Q N 1.604 121.357 119.800 -0.078 0.000 2.062 14 Q HA -0.179 4.166 4.340 0.008 0.000 0.209 14 Q C -0.378 175.660 176.000 0.063 0.000 0.996 14 Q CA 2.869 58.700 55.803 0.046 0.000 0.859 14 Q CB -1.358 27.443 28.738 0.104 0.000 0.920 14 Q HN 0.456 nan 8.270 nan 0.000 0.415 15 P HA -0.164 nan 4.420 nan 0.000 0.214 15 P C 1.231 178.489 177.300 -0.071 0.000 1.169 15 P CA 2.242 65.391 63.100 0.081 0.000 0.908 15 P CB -0.336 31.422 31.700 0.097 0.000 0.791 16 T N -0.563 113.914 114.554 -0.128 0.000 2.597 16 T HA -0.223 4.131 4.350 0.008 0.000 0.267 16 T C 1.802 176.330 174.700 -0.286 0.000 1.053 16 T CA 1.535 63.494 62.100 -0.235 0.000 1.165 16 T CB -0.680 68.032 68.868 -0.260 0.000 0.863 16 T HN 0.133 nan 8.240 nan 0.000 0.427 17 R N 0.397 120.772 120.500 -0.209 0.000 2.119 17 R HA -0.093 4.251 4.340 0.008 0.000 0.246 17 R C 2.510 178.661 176.300 -0.248 0.000 1.146 17 R CA 1.304 57.298 56.100 -0.178 0.000 0.962 17 R CB -0.745 29.579 30.300 0.040 0.000 0.863 17 R HN 0.412 nan 8.270 nan 0.000 0.442 18 L N 0.260 121.360 121.223 -0.206 0.000 1.976 18 L HA -0.223 4.121 4.340 0.008 0.000 0.209 18 L C 2.507 178.972 176.870 -0.674 0.000 1.071 18 L CA 0.812 55.453 54.840 -0.331 0.000 0.746 18 L CB -0.662 41.300 42.059 -0.161 0.000 0.890 18 L HN 0.174 nan 8.230 nan 0.000 0.432 19 L N 0.225 120.909 121.223 -0.897 0.000 1.978 19 L HA -0.280 4.065 4.340 0.008 0.000 0.218 19 L C 2.450 179.057 176.870 -0.438 0.000 1.075 19 L CA 1.899 56.241 54.840 -0.829 0.000 0.767 19 L CB -0.726 41.011 42.059 -0.536 0.000 0.890 19 L HN 0.102 nan 8.230 nan 0.000 0.434 20 L N -0.657 120.341 121.223 -0.375 0.000 1.997 20 L HA -0.269 4.076 4.340 0.008 0.000 0.216 20 L C 2.646 179.431 176.870 -0.142 0.000 1.074 20 L CA 1.798 56.493 54.840 -0.242 0.000 0.763 20 L CB -0.933 40.940 42.059 -0.310 0.000 0.890 20 L HN 0.378 nan 8.230 nan 0.000 0.434 21 E N -0.712 119.363 120.200 -0.209 0.000 2.204 21 E HA -0.251 4.104 4.350 0.008 0.000 0.195 21 E C 1.940 178.464 176.600 -0.127 0.000 0.990 21 E CA 1.221 57.481 56.400 -0.233 0.000 0.821 21 E CB -0.321 29.033 29.700 -0.577 0.000 0.750 21 E HN 0.527 nan 8.360 nan 0.000 0.477 22 Y N 1.085 121.211 120.300 -0.290 0.000 2.163 22 Y HA -0.135 4.417 4.550 0.004 0.000 0.288 22 Y C 1.659 177.479 175.900 -0.133 0.000 1.136 22 Y CA 1.049 59.037 58.100 -0.186 0.000 1.147 22 Y CB -0.190 38.124 38.460 -0.243 0.000 0.987 22 Y HN -0.087 nan 8.280 nan 0.000 0.509 23 L N 1.720 122.734 121.223 -0.348 0.000 2.645 23 L HA 0.062 4.407 4.340 0.008 0.000 0.234 23 L C 0.753 177.508 176.870 -0.191 0.000 1.165 23 L CA 0.641 55.252 54.840 -0.382 0.000 0.944 23 L CB -1.192 40.616 42.059 -0.418 0.000 1.149 23 L HN 0.209 nan 8.230 nan 0.000 0.446 24 E N -1.062 119.046 120.200 -0.153 0.000 2.808 24 E HA -0.331 4.023 4.350 0.008 0.000 0.263 24 E C 0.539 177.119 176.600 -0.033 0.000 1.151 24 E CA 0.669 57.019 56.400 -0.082 0.000 0.750 24 E CB -1.159 28.494 29.700 -0.078 0.000 1.357 24 E HN 0.692 nan 8.360 nan 0.000 0.439 25 E N 1.679 121.876 120.200 -0.006 0.000 2.366 25 E HA 0.050 4.404 4.350 0.008 0.000 0.266 25 E C 0.136 176.811 176.600 0.124 0.000 1.015 25 E CA -0.026 56.420 56.400 0.077 0.000 0.906 25 E CB 0.648 30.407 29.700 0.098 0.000 0.979 25 E HN 0.093 nan 8.360 nan 0.000 0.443 26 K N 3.891 124.340 120.400 0.082 0.000 2.237 26 K HA 0.139 4.464 4.320 0.008 0.000 0.270 26 K C -1.107 175.578 176.600 0.142 0.000 1.015 26 K CA -0.168 56.129 56.287 0.018 0.000 0.949 26 K CB 0.402 32.896 32.500 -0.009 0.000 0.976 26 K HN 0.491 nan 8.250 nan 0.000 0.472 27 Y N -1.184 119.124 120.300 0.014 0.000 2.814 27 Y HA 0.359 4.914 4.550 0.008 0.000 0.348 27 Y C -1.849 174.053 175.900 0.004 0.000 1.245 27 Y CA -1.229 56.889 58.100 0.029 0.000 1.086 27 Y CB 0.901 39.407 38.460 0.077 0.000 1.373 27 Y HN 0.604 nan 8.280 nan 0.000 0.451 28 E N 0.588 120.916 120.200 0.215 0.000 2.343 28 E HA 0.496 4.850 4.350 0.008 0.000 0.270 28 E C -1.636 175.086 176.600 0.204 0.000 0.895 28 E CA -1.226 55.212 56.400 0.064 0.000 0.767 28 E CB 3.013 32.699 29.700 -0.023 0.000 1.248 28 E HN 0.607 nan 8.360 nan 0.000 0.440 29 E N 0.788 121.036 120.200 0.080 0.000 2.207 29 E HA 0.315 4.670 4.350 0.008 0.000 0.270 29 E C -0.864 175.657 176.600 -0.131 0.000 0.927 29 E CA -0.761 55.673 56.400 0.058 0.000 0.799 29 E CB 1.537 31.301 29.700 0.107 0.000 1.172 29 E HN 0.335 nan 8.360 nan 0.000 0.404 30 H N 2.464 121.462 119.070 -0.121 0.000 2.683 30 H HA 0.270 4.830 4.556 0.007 0.000 0.270 30 H C -0.778 174.270 175.328 -0.466 0.000 1.201 30 H CA -0.306 55.589 56.048 -0.255 0.000 1.277 30 H CB 0.294 29.953 29.762 -0.171 0.000 1.400 30 H HN 0.262 nan 8.280 nan 0.000 0.504 31 L N 4.400 125.452 121.223 -0.285 0.000 2.265 31 L HA 0.185 4.530 4.340 0.008 0.000 0.288 31 L C -0.445 176.243 176.870 -0.305 0.000 1.058 31 L CA -0.727 53.975 54.840 -0.230 0.000 0.809 31 L CB 0.479 42.515 42.059 -0.039 0.000 1.179 31 L HN 0.408 nan 8.230 nan 0.000 0.429 32 Y N 2.780 123.099 120.300 0.032 0.000 2.425 32 Y HA 0.175 4.729 4.550 0.007 0.000 0.347 32 Y C 0.895 177.014 175.900 0.365 0.000 0.976 32 Y CA -0.675 57.489 58.100 0.106 0.000 1.190 32 Y CB 0.371 38.712 38.460 -0.199 0.000 1.136 32 Y HN 0.498 nan 8.280 nan 0.000 0.517 33 E N 2.091 122.508 120.200 0.361 0.000 2.435 33 E HA -0.038 4.316 4.350 0.008 0.000 0.256 33 E C 1.296 177.857 176.600 -0.064 0.000 1.245 33 E CA -0.167 56.362 56.400 0.216 0.000 0.989 33 E CB 0.577 30.318 29.700 0.069 0.000 0.983 33 E HN 0.666 nan 8.360 nan 0.000 0.480 34 R N 0.764 120.766 120.500 -0.829 0.000 2.091 34 R HA -0.163 4.182 4.340 0.008 0.000 0.238 34 R C 0.494 176.401 176.300 -0.654 0.000 1.136 34 R CA 1.951 57.006 56.100 -1.742 0.000 0.959 34 R CB 0.015 29.154 30.300 -1.934 0.000 0.856 34 R HN 0.442 nan 8.270 nan 0.000 0.437 35 D N -0.460 119.739 120.400 -0.335 0.000 2.894 35 D HA 0.019 4.664 4.640 0.008 0.000 0.248 35 D C -0.444 175.861 176.300 0.007 0.000 1.291 35 D CA -0.058 53.860 54.000 -0.137 0.000 0.840 35 D CB 0.414 41.139 40.800 -0.124 0.000 1.044 35 D HN 0.332 nan 8.370 nan 0.000 0.484 36 E N -0.481 119.787 120.200 0.115 0.000 2.887 36 E HA 0.194 4.549 4.350 0.008 0.000 0.206 36 E C 1.543 178.326 176.600 0.306 0.000 0.983 36 E CA -0.338 56.196 56.400 0.223 0.000 1.141 36 E CB 0.860 30.745 29.700 0.309 0.000 1.061 36 E HN 0.355 nan 8.360 nan 0.000 0.468 37 G N 1.232 110.208 108.800 0.293 0.000 2.501 37 G HA2 -0.236 3.728 3.960 0.008 0.000 0.220 37 G HA3 -0.236 3.728 3.960 0.008 0.000 0.220 37 G C 1.044 176.099 174.900 0.258 0.000 1.114 37 G CA 0.713 46.039 45.100 0.378 0.000 0.757 37 G HN 0.142 nan 8.290 nan 0.000 0.559 38 D N 0.834 121.336 120.400 0.170 0.000 2.146 38 D HA -0.010 4.635 4.640 0.008 0.000 0.209 38 D C 2.393 178.752 176.300 0.098 0.000 0.973 38 D CA 0.628 54.691 54.000 0.106 0.000 0.860 38 D CB -0.273 40.574 40.800 0.079 0.000 1.015 38 D HN 0.192 nan 8.370 nan 0.000 0.465 39 K N 0.518 121.005 120.400 0.144 0.000 2.163 39 K HA -0.211 4.114 4.320 0.008 0.000 0.210 39 K C 2.081 178.777 176.600 0.160 0.000 1.048 39 K CA 1.281 57.676 56.287 0.182 0.000 0.928 39 K CB -0.192 32.486 32.500 0.296 0.000 0.716 39 K HN 0.422 nan 8.250 nan 0.000 0.459 40 W N 1.720 122.889 121.300 -0.219 0.000 2.413 40 W HA -0.156 4.508 4.660 0.008 0.000 0.315 40 W C 1.670 178.045 176.519 -0.240 0.000 1.186 40 W CA 0.845 57.876 57.345 -0.523 0.000 1.326 40 W CB -0.129 28.826 29.460 -0.841 0.000 1.153 40 W HN -0.052 nan 8.180 nan 0.000 0.489 41 R N 0.518 120.785 120.500 -0.389 0.000 2.200 41 R HA -0.170 4.175 4.340 0.008 0.000 0.234 41 R C 1.762 177.905 176.300 -0.262 0.000 1.127 41 R CA 1.389 57.228 56.100 -0.435 0.000 0.989 41 R CB -0.496 29.717 30.300 -0.144 0.000 0.869 41 R HN 0.272 nan 8.270 nan 0.000 0.459 42 N N 0.770 119.379 118.700 -0.153 0.000 2.270 42 N HA -0.094 4.651 4.740 0.008 0.000 0.181 42 N C 0.949 176.396 175.510 -0.104 0.000 1.016 42 N CA 1.177 54.183 53.050 -0.073 0.000 0.870 42 N CB 0.195 38.682 38.487 0.000 0.000 0.979 42 N HN 0.313 nan 8.380 nan 0.000 0.431 43 K N 0.256 120.549 120.400 -0.179 0.000 2.373 43 K HA 0.135 4.459 4.320 0.008 0.000 0.200 43 K C 1.468 177.801 176.600 -0.445 0.000 1.054 43 K CA -0.153 56.025 56.287 -0.182 0.000 1.065 43 K CB 0.740 33.232 32.500 -0.013 0.000 0.886 43 K HN -0.016 nan 8.250 nan 0.000 0.546 44 K N 0.955 120.809 120.400 -0.910 0.000 2.127 44 K HA -0.153 4.172 4.320 0.008 0.000 0.208 44 K C 0.743 176.722 176.600 -1.035 0.000 1.047 44 K CA 1.696 57.065 56.287 -1.531 0.000 0.927 44 K CB -0.042 31.386 32.500 -1.787 0.000 0.716 44 K HN 0.072 nan 8.250 nan 0.000 0.450 45 F N 0.291 120.007 119.950 -0.389 0.000 2.678 45 F HA 0.144 4.676 4.527 0.008 0.000 0.305 45 F C 0.798 176.484 175.800 -0.191 0.000 1.090 45 F CA -0.199 57.651 58.000 -0.250 0.000 1.272 45 F CB 0.567 39.443 39.000 -0.207 0.000 1.060 45 F HN 0.131 nan 8.300 nan 0.000 0.576 46 E N 0.489 120.650 120.200 -0.065 0.000 2.411 46 E HA 0.172 4.527 4.350 0.008 0.000 0.204 46 E C 0.683 177.223 176.600 -0.100 0.000 1.059 46 E CA 0.246 56.610 56.400 -0.059 0.000 1.112 46 E CB -0.282 29.390 29.700 -0.047 0.000 1.168 46 E HN 0.468 nan 8.360 nan 0.000 0.445 47 L N -0.313 120.823 121.223 -0.146 0.000 2.781 47 L HA 0.346 4.690 4.340 0.008 0.000 0.245 47 L C 1.066 177.856 176.870 -0.132 0.000 1.118 47 L CA 0.207 54.940 54.840 -0.178 0.000 0.918 47 L CB 0.690 42.558 42.059 -0.319 0.000 1.246 47 L HN 0.436 nan 8.230 nan 0.000 0.526 48 G N 1.918 110.659 108.800 -0.098 0.000 2.289 48 G HA2 -0.254 3.710 3.960 0.008 0.000 0.280 48 G HA3 -0.254 3.710 3.960 0.008 0.000 0.280 48 G C -0.232 174.625 174.900 -0.073 0.000 1.089 48 G CA -0.098 44.960 45.100 -0.070 0.000 0.939 48 G HN 0.189 nan 8.290 nan 0.000 0.499 49 L N -0.587 120.584 121.223 -0.087 0.000 2.295 49 L HA 0.420 4.765 4.340 0.008 0.000 0.285 49 L C 1.453 178.283 176.870 -0.066 0.000 1.035 49 L CA -0.837 53.969 54.840 -0.055 0.000 0.806 49 L CB 1.252 43.276 42.059 -0.058 0.000 1.214 49 L HN 0.281 nan 8.230 nan 0.000 0.426 50 E N 2.435 122.597 120.200 -0.063 0.000 2.418 50 E HA -0.044 4.311 4.350 0.008 0.000 0.197 50 E C -0.469 175.762 176.600 -0.614 0.000 1.026 50 E CA 1.114 57.338 56.400 -0.293 0.000 0.862 50 E CB 0.161 29.701 29.700 -0.266 0.000 0.799 50 E HN 0.420 nan 8.360 nan 0.000 0.518 51 F N -0.159 119.800 119.950 0.014 0.000 2.627 51 F HA 0.276 4.808 4.527 0.008 0.000 0.344 51 F C -2.505 173.302 175.800 0.012 0.000 1.505 51 F CA -2.458 55.557 58.000 0.025 0.000 1.111 51 F CB 0.857 39.875 39.000 0.031 0.000 1.585 51 F HN -0.275 nan 8.300 nan 0.000 0.582 52 P HA -0.059 nan 4.420 nan 0.000 0.262 52 P C -0.091 177.267 177.300 0.097 0.000 1.151 52 P CA 0.970 64.008 63.100 -0.102 0.000 0.757 52 P CB 0.411 31.754 31.700 -0.594 0.000 0.754 53 N N 2.215 121.102 118.700 0.312 0.000 3.856 53 N HA 0.292 5.036 4.740 0.008 0.000 0.237 53 N C -2.302 173.398 175.510 0.317 0.000 1.351 53 N CA -0.538 52.732 53.050 0.367 0.000 0.805 53 N CB 0.076 38.697 38.487 0.224 0.000 1.487 53 N HN 0.137 nan 8.380 nan 0.000 0.431 54 L N 1.216 122.516 121.223 0.129 0.000 2.401 54 L HA 0.693 5.037 4.340 0.008 0.000 0.266 54 L C -2.076 174.873 176.870 0.131 0.000 0.991 54 L CA -1.490 53.323 54.840 -0.045 0.000 0.818 54 L CB 2.493 44.286 42.059 -0.444 0.000 1.321 54 L HN 0.546 nan 8.230 nan 0.000 0.413 55 P HA 0.279 nan 4.420 nan 0.000 0.279 55 P C -1.863 175.439 177.300 0.004 0.000 1.276 55 P CA -0.312 62.766 63.100 -0.037 0.000 0.801 55 P CB 1.065 32.614 31.700 -0.251 0.000 1.127 56 Y N -1.809 118.488 120.300 -0.005 0.000 2.512 56 Y HA 0.704 5.258 4.550 0.007 0.000 0.348 56 Y C -1.665 174.299 175.900 0.108 0.000 0.990 56 Y CA -1.727 56.403 58.100 0.050 0.000 1.033 56 Y CB 1.100 39.598 38.460 0.064 0.000 1.259 56 Y HN 0.340 nan 8.280 nan 0.000 0.461 57 Y N 3.603 124.005 120.300 0.170 0.000 2.425 57 Y HA 0.805 5.361 4.550 0.009 0.000 0.344 57 Y C -1.603 174.370 175.900 0.121 0.000 0.969 57 Y CA -2.104 56.049 58.100 0.088 0.000 1.052 57 Y CB 1.519 39.971 38.460 -0.015 0.000 1.215 57 Y HN 0.742 nan 8.280 nan 0.000 0.451 58 I N 6.746 127.096 120.570 -0.366 0.000 2.586 58 I HA 0.252 4.426 4.170 0.008 0.000 0.288 58 I C -0.741 175.167 176.117 -0.348 0.000 1.147 58 I CA -0.341 60.810 61.300 -0.248 0.000 1.047 58 I CB 1.937 39.907 38.000 -0.050 0.000 1.244 58 I HN 0.786 nan 8.210 nan 0.000 0.429 59 D N 4.185 124.437 120.400 -0.245 0.000 2.979 59 D HA 0.091 4.735 4.640 0.008 0.000 0.184 59 D C 0.788 177.058 176.300 -0.050 0.000 1.417 59 D CA 0.158 54.074 54.000 -0.140 0.000 1.527 59 D CB 0.529 41.256 40.800 -0.122 0.000 1.199 59 D HN 0.489 nan 8.370 nan 0.000 0.198 60 G N 0.678 109.472 108.800 -0.010 0.000 3.286 60 G HA2 0.326 4.290 3.960 0.008 0.000 0.303 60 G HA3 0.326 4.290 3.960 0.008 0.000 0.303 60 G C -0.204 174.694 174.900 -0.002 0.000 0.974 60 G CA 0.194 45.295 45.100 0.002 0.000 1.635 60 G HN 0.486 nan 8.290 nan 0.000 0.535 61 D N 0.171 120.560 120.400 -0.019 0.000 2.870 61 D HA -0.205 4.440 4.640 0.008 0.000 0.228 61 D C 0.079 176.363 176.300 -0.026 0.000 1.147 61 D CA 0.776 54.764 54.000 -0.021 0.000 0.757 61 D CB -1.150 39.644 40.800 -0.010 0.000 1.091 61 D HN 0.274 nan 8.370 nan 0.000 0.429 62 V N 1.586 121.472 119.914 -0.047 0.000 2.277 62 V HA 0.270 4.395 4.120 0.008 0.000 0.269 62 V C 0.591 176.628 176.094 -0.094 0.000 1.036 62 V CA -0.447 61.801 62.300 -0.087 0.000 0.821 62 V CB 1.323 33.071 31.823 -0.125 0.000 1.052 62 V HN 0.031 nan 8.190 nan 0.000 0.462 63 K N 5.704 126.070 120.400 -0.056 0.000 2.293 63 K HA 0.724 5.049 4.320 0.008 0.000 0.267 63 K C -1.056 175.552 176.600 0.013 0.000 1.010 63 K CA -0.363 55.911 56.287 -0.022 0.000 0.875 63 K CB 1.780 34.267 32.500 -0.022 0.000 1.106 63 K HN 0.485 nan 8.250 nan 0.000 0.450 64 L N 1.932 123.188 121.223 0.054 0.000 2.370 64 L HA 0.559 4.904 4.340 0.008 0.000 0.266 64 L C -0.067 176.886 176.870 0.139 0.000 1.002 64 L CA -0.746 54.139 54.840 0.075 0.000 0.818 64 L CB 2.433 44.501 42.059 0.015 0.000 1.325 64 L HN 0.735 nan 8.230 nan 0.000 0.418 65 T N -1.406 113.215 114.554 0.112 0.000 2.864 65 T HA 0.655 5.009 4.350 0.008 0.000 0.299 65 T C -1.396 173.329 174.700 0.041 0.000 1.166 65 T CA -0.764 61.407 62.100 0.119 0.000 1.007 65 T CB 2.140 71.112 68.868 0.173 0.000 1.219 65 T HN 0.452 nan 8.240 nan 0.000 0.506 66 Q N 0.619 120.433 119.800 0.023 0.000 2.089 66 Q HA -0.100 4.245 4.340 0.008 0.000 0.272 66 Q C 1.106 177.081 176.000 -0.041 0.000 0.858 66 Q CA 0.679 56.469 55.803 -0.021 0.000 0.508 66 Q CB -1.702 27.003 28.738 -0.054 0.000 0.607 66 Q HN 1.318 nan 8.270 nan 0.000 0.320 67 S N 1.010 116.676 115.700 -0.057 0.000 2.392 67 S HA -0.245 4.229 4.470 0.008 0.000 0.232 67 S C 1.578 176.131 174.600 -0.079 0.000 1.041 67 S CA 1.586 59.730 58.200 -0.094 0.000 1.026 67 S CB 0.016 63.151 63.200 -0.108 0.000 0.845 67 S HN 0.557 nan 8.310 nan 0.000 0.465 68 M N 1.951 121.519 119.600 -0.053 0.000 2.123 68 M HA 0.238 4.722 4.480 0.008 0.000 0.263 68 M C 2.750 179.020 176.300 -0.050 0.000 1.069 68 M CA 1.388 56.666 55.300 -0.037 0.000 1.133 68 M CB -2.063 30.529 32.600 -0.014 0.000 1.356 68 M HN 0.531 nan 8.290 nan 0.000 0.415 69 A N 0.343 123.136 122.820 -0.045 0.000 1.940 69 A HA -0.142 4.183 4.320 0.008 0.000 0.219 69 A C 2.266 179.831 177.584 -0.033 0.000 1.176 69 A CA 1.366 53.384 52.037 -0.032 0.000 0.631 69 A CB -0.813 18.166 19.000 -0.035 0.000 0.814 69 A HN 0.458 nan 8.150 nan 0.000 0.446 70 I N -0.809 119.721 120.570 -0.066 0.000 2.110 70 I HA -0.221 3.953 4.170 0.008 0.000 0.236 70 I C 2.419 178.433 176.117 -0.172 0.000 1.068 70 I CA 1.566 62.797 61.300 -0.115 0.000 1.333 70 I CB -0.381 37.531 38.000 -0.146 0.000 1.054 70 I HN 0.385 nan 8.210 nan 0.000 0.402 71 I N 1.002 121.456 120.570 -0.194 0.000 2.151 71 I HA -0.378 3.796 4.170 0.008 0.000 0.243 71 I C 2.841 178.765 176.117 -0.320 0.000 1.080 71 I CA 1.691 62.842 61.300 -0.249 0.000 1.339 71 I CB -0.152 37.743 38.000 -0.176 0.000 1.039 71 I HN 0.191 nan 8.210 nan 0.000 0.409 72 R N -0.688 119.640 120.500 -0.287 0.000 2.105 72 R HA -0.253 4.091 4.340 0.008 0.000 0.239 72 R C 2.289 178.490 176.300 -0.164 0.000 1.135 72 R CA 2.024 57.940 56.100 -0.307 0.000 0.967 72 R CB -0.754 29.460 30.300 -0.143 0.000 0.861 72 R HN 0.460 nan 8.270 nan 0.000 0.442 73 Y N 1.664 121.848 120.300 -0.194 0.000 2.049 73 Y HA -0.257 4.299 4.550 0.010 0.000 0.277 73 Y C 2.012 177.825 175.900 -0.145 0.000 1.143 73 Y CA 1.655 59.674 58.100 -0.135 0.000 1.115 73 Y CB -0.447 37.940 38.460 -0.122 0.000 0.975 73 Y HN -0.160 nan 8.280 nan 0.000 0.487 74 I N 0.947 121.348 120.570 -0.283 0.000 2.185 74 I HA -0.376 3.798 4.170 0.008 0.000 0.246 74 I C 2.705 178.665 176.117 -0.262 0.000 1.088 74 I CA 1.817 62.919 61.300 -0.331 0.000 1.347 74 I CB -1.271 36.512 38.000 -0.363 0.000 1.041 74 I HN 0.353 nan 8.210 nan 0.000 0.415 75 A N -0.175 122.489 122.820 -0.260 0.000 1.877 75 A HA -0.276 4.049 4.320 0.008 0.000 0.216 75 A C 2.178 179.712 177.584 -0.084 0.000 1.186 75 A CA 2.218 54.150 52.037 -0.174 0.000 0.620 75 A CB -0.786 18.062 19.000 -0.254 0.000 0.822 75 A HN 0.420 nan 8.150 nan 0.000 0.443 76 D N -0.654 119.665 120.400 -0.135 0.000 2.178 76 D HA -0.102 4.543 4.640 0.008 0.000 0.202 76 D C 1.771 177.998 176.300 -0.122 0.000 0.974 76 D CA 0.955 54.896 54.000 -0.098 0.000 0.841 76 D CB -0.171 40.571 40.800 -0.098 0.000 0.953 76 D HN 0.440 nan 8.370 nan 0.000 0.478 77 K N -0.617 119.653 120.400 -0.217 0.000 2.574 77 K HA -0.114 4.211 4.320 0.008 0.000 0.193 77 K C 0.230 176.761 176.600 -0.114 0.000 1.035 77 K CA 0.639 56.798 56.287 -0.213 0.000 0.982 77 K CB 0.032 32.330 32.500 -0.336 0.000 0.795 77 K HN 0.230 nan 8.250 nan 0.000 0.491 78 H N -1.048 117.940 119.070 -0.136 0.000 2.767 78 H HA 0.114 4.673 4.556 0.004 0.000 0.260 78 H C -0.851 174.451 175.328 -0.043 0.000 1.172 78 H CA -0.464 55.537 56.048 -0.080 0.000 1.048 78 H CB 0.234 29.954 29.762 -0.071 0.000 1.697 78 H HN 0.157 nan 8.280 nan 0.000 0.606 79 N N 1.345 120.072 118.700 0.045 0.000 2.586 79 N HA -0.217 4.528 4.740 0.008 0.000 0.282 79 N C -0.163 175.392 175.510 0.075 0.000 1.171 79 N CA 0.637 53.709 53.050 0.036 0.000 0.733 79 N CB -0.723 37.771 38.487 0.012 0.000 0.910 79 N HN 0.569 nan 8.380 nan 0.000 0.548 80 M N 1.214 120.868 119.600 0.091 0.000 2.241 80 M HA 0.149 4.633 4.480 0.008 0.000 0.374 80 M C 0.853 177.258 176.300 0.174 0.000 0.922 80 M CA -0.213 55.176 55.300 0.149 0.000 1.031 80 M CB 0.418 33.113 32.600 0.158 0.000 1.864 80 M HN 0.267 nan 8.290 nan 0.000 0.636 81 L N 0.264 121.562 121.223 0.125 0.000 2.375 81 L HA 0.358 4.703 4.340 0.008 0.000 0.215 81 L C 0.818 177.767 176.870 0.132 0.000 1.108 81 L CA 0.284 55.211 54.840 0.146 0.000 0.830 81 L CB 0.147 42.261 42.059 0.091 0.000 0.959 81 L HN 0.410 nan 8.230 nan 0.000 0.457 82 G N -1.635 107.230 108.800 0.108 0.000 2.312 82 G HA2 0.153 4.118 3.960 0.008 0.000 0.347 82 G HA3 0.153 4.118 3.960 0.008 0.000 0.347 82 G C 0.059 174.993 174.900 0.056 0.000 1.564 82 G CA -0.457 44.699 45.100 0.092 0.000 0.981 82 G HN -0.055 nan 8.290 nan 0.000 0.678 83 G N -1.249 107.576 108.800 0.042 0.000 2.986 83 G HA2 0.526 4.490 3.960 0.008 0.000 0.213 83 G HA3 0.526 4.490 3.960 0.008 0.000 0.213 83 G C 0.859 175.772 174.900 0.023 0.000 1.156 83 G CA 1.566 46.679 45.100 0.022 0.000 0.763 83 G HN 2.157 nan 8.290 nan 0.000 0.547 84 C N -4.389 114.929 119.300 0.030 0.000 3.306 84 C HA 0.608 5.073 4.460 0.008 0.000 0.335 84 C C -2.098 172.911 174.990 0.031 0.000 1.382 84 C CA -1.357 57.677 59.018 0.027 0.000 1.254 84 C CB 1.389 29.143 27.740 0.022 0.000 1.555 84 C HN 0.011 nan 8.230 nan 0.000 0.463 85 P HA -0.217 nan 4.420 nan 0.000 0.216 85 P C 1.663 178.981 177.300 0.029 0.000 1.167 85 P CA 2.589 65.705 63.100 0.027 0.000 0.914 85 P CB 0.013 31.726 31.700 0.021 0.000 0.793 86 K N -0.019 120.398 120.400 0.027 0.000 2.001 86 K HA -0.253 4.071 4.320 0.008 0.000 0.214 86 K C 2.195 178.817 176.600 0.036 0.000 1.050 86 K CA 2.015 58.319 56.287 0.028 0.000 0.934 86 K CB -0.478 32.037 32.500 0.025 0.000 0.718 86 K HN 0.066 nan 8.250 nan 0.000 0.443 87 E N 0.055 120.282 120.200 0.044 0.000 2.268 87 E HA -0.152 4.203 4.350 0.008 0.000 0.195 87 E C 2.017 178.656 176.600 0.065 0.000 0.995 87 E CA 0.582 57.018 56.400 0.059 0.000 0.836 87 E CB 0.206 29.948 29.700 0.070 0.000 0.763 87 E HN 0.263 nan 8.360 nan 0.000 0.491 88 R N -0.338 120.197 120.500 0.058 0.000 2.093 88 R HA 0.015 4.360 4.340 0.008 0.000 0.224 88 R C 2.284 178.618 176.300 0.057 0.000 1.101 88 R CA 0.951 57.090 56.100 0.064 0.000 0.979 88 R CB -0.073 30.261 30.300 0.056 0.000 0.877 88 R HN 0.104 nan 8.270 nan 0.000 0.441 89 A N 0.709 123.556 122.820 0.044 0.000 2.014 89 A HA -0.154 4.170 4.320 0.008 0.000 0.218 89 A C 1.911 179.514 177.584 0.031 0.000 1.163 89 A CA 1.210 53.268 52.037 0.035 0.000 0.652 89 A CB -0.167 18.849 19.000 0.027 0.000 0.808 89 A HN 0.213 nan 8.150 nan 0.000 0.449 90 E N 0.319 120.539 120.200 0.033 0.000 2.072 90 E HA -0.102 4.253 4.350 0.008 0.000 0.191 90 E C 1.664 178.277 176.600 0.021 0.000 0.985 90 E CA 1.248 57.663 56.400 0.026 0.000 0.801 90 E CB -0.303 29.417 29.700 0.033 0.000 0.750 90 E HN 0.629 nan 8.360 nan 0.000 0.452 91 I N 0.012 120.599 120.570 0.029 0.000 2.493 91 I HA -0.205 3.969 4.170 0.008 0.000 0.254 91 I C 2.034 178.149 176.117 -0.004 0.000 1.160 91 I CA 0.758 62.060 61.300 0.003 0.000 1.445 91 I CB -0.077 37.946 38.000 0.038 0.000 1.086 91 I HN 0.071 nan 8.210 nan 0.000 0.433 92 S N 0.262 115.984 115.700 0.036 0.000 2.414 92 S HA -0.086 4.388 4.470 0.008 0.000 0.227 92 S C 1.956 176.574 174.600 0.030 0.000 1.022 92 S CA 0.877 59.105 58.200 0.047 0.000 0.958 92 S CB -0.093 63.139 63.200 0.053 0.000 0.797 92 S HN 0.412 nan 8.310 nan 0.000 0.493 93 M N 1.016 120.628 119.600 0.020 0.000 2.229 93 M HA -0.011 4.474 4.480 0.008 0.000 0.264 93 M C 1.525 177.837 176.300 0.021 0.000 1.063 93 M CA 1.281 56.588 55.300 0.013 0.000 1.114 93 M CB -0.166 32.435 32.600 0.001 0.000 1.387 93 M HN 0.264 nan 8.290 nan 0.000 0.420 94 L N -0.304 120.934 121.223 0.024 0.000 2.056 94 L HA -0.189 4.155 4.340 0.008 0.000 0.207 94 L C 2.312 179.226 176.870 0.072 0.000 1.078 94 L CA 1.383 56.262 54.840 0.065 0.000 0.749 94 L CB -0.884 41.187 42.059 0.020 0.000 0.901 94 L HN 0.378 nan 8.230 nan 0.000 0.433 95 E N 0.273 120.482 120.200 0.015 0.000 2.048 95 E HA -0.249 4.106 4.350 0.008 0.000 0.202 95 E C 2.092 178.735 176.600 0.072 0.000 1.021 95 E CA 1.474 57.895 56.400 0.036 0.000 0.825 95 E CB -0.303 29.435 29.700 0.063 0.000 0.756 95 E HN 0.531 nan 8.360 nan 0.000 0.454 96 G N 0.630 109.466 108.800 0.060 0.000 2.514 96 G HA2 -0.324 3.641 3.960 0.008 0.000 0.217 96 G HA3 -0.324 3.641 3.960 0.008 0.000 0.217 96 G C 1.648 176.598 174.900 0.082 0.000 1.198 96 G CA 1.335 46.469 45.100 0.057 0.000 0.780 96 G HN 0.424 nan 8.290 nan 0.000 0.565 97 A N -0.216 122.654 122.820 0.082 0.000 1.978 97 A HA 0.081 4.405 4.320 0.008 0.000 0.220 97 A C 2.596 180.355 177.584 0.291 0.000 1.170 97 A CA 1.936 54.025 52.037 0.087 0.000 0.636 97 A CB -0.487 18.461 19.000 -0.086 0.000 0.810 97 A HN 0.310 nan 8.150 nan 0.000 0.448 98 V N -0.145 119.978 119.914 0.347 0.000 2.379 98 V HA -0.207 3.918 4.120 0.008 0.000 0.245 98 V C 2.474 178.679 176.094 0.185 0.000 1.044 98 V CA 1.747 64.208 62.300 0.269 0.000 1.036 98 V CB -0.706 31.168 31.823 0.085 0.000 0.664 98 V HN 0.568 nan 8.190 nan 0.000 0.453 99 L N -0.243 121.072 121.223 0.154 0.000 2.141 99 L HA -0.130 4.214 4.340 0.008 0.000 0.209 99 L C 2.088 179.080 176.870 0.204 0.000 1.094 99 L CA 1.131 56.063 54.840 0.154 0.000 0.763 99 L CB -0.622 41.498 42.059 0.101 0.000 0.908 99 L HN 0.317 nan 8.230 nan 0.000 0.437 100 D N -0.092 120.417 120.400 0.182 0.000 2.384 100 D HA -0.075 4.570 4.640 0.008 0.000 0.222 100 D C 1.964 178.404 176.300 0.233 0.000 0.976 100 D CA 1.039 55.154 54.000 0.192 0.000 0.915 100 D CB 0.347 41.220 40.800 0.123 0.000 0.896 100 D HN 0.408 nan 8.370 nan 0.000 0.523 101 I N -0.706 120.011 120.570 0.246 0.000 3.194 101 I HA -0.026 4.148 4.170 0.008 0.000 0.271 101 I C 2.248 178.537 176.117 0.286 0.000 1.150 101 I CA -0.175 61.299 61.300 0.290 0.000 1.440 101 I CB 0.254 38.395 38.000 0.236 0.000 1.276 101 I HN -0.205 nan 8.210 nan 0.000 0.457 102 R N 0.911 121.539 120.500 0.213 0.000 2.081 102 R HA -0.232 4.112 4.340 0.008 0.000 0.235 102 R C 2.261 178.666 176.300 0.174 0.000 1.131 102 R CA 1.953 58.157 56.100 0.174 0.000 0.960 102 R CB -0.866 29.523 30.300 0.148 0.000 0.856 102 R HN 0.316 nan 8.270 nan 0.000 0.436 103 Y N 0.047 120.393 120.300 0.078 0.000 2.263 103 Y HA 0.121 4.675 4.550 0.008 0.000 0.292 103 Y C 2.051 177.958 175.900 0.011 0.000 1.130 103 Y CA 1.510 59.639 58.100 0.049 0.000 1.179 103 Y CB -0.806 37.687 38.460 0.055 0.000 0.998 103 Y HN 0.162 nan 8.280 nan 0.000 0.532 104 G N -0.211 108.575 108.800 -0.025 0.000 2.503 104 G HA2 -0.288 3.677 3.960 0.008 0.000 0.221 104 G HA3 -0.288 3.677 3.960 0.008 0.000 0.221 104 G C 1.750 176.254 174.900 -0.659 0.000 1.131 104 G CA 1.657 46.649 45.100 -0.180 0.000 0.756 104 G HN 0.358 nan 8.290 nan 0.000 0.572 105 V N 0.956 120.535 119.914 -0.558 0.000 2.237 105 V HA -0.186 3.938 4.120 0.008 0.000 0.245 105 V C 3.087 178.951 176.094 -0.382 0.000 1.046 105 V CA 2.349 64.301 62.300 -0.580 0.000 1.007 105 V CB -0.815 30.896 31.823 -0.186 0.000 0.638 105 V HN 0.389 nan 8.190 nan 0.000 0.445 106 S N 0.316 115.868 115.700 -0.248 0.000 2.419 106 S HA -0.214 4.261 4.470 0.008 0.000 0.235 106 S C 1.915 176.420 174.600 -0.158 0.000 1.019 106 S CA 1.745 59.863 58.200 -0.136 0.000 0.982 106 S CB -0.402 62.829 63.200 0.052 0.000 0.789 106 S HN 0.745 nan 8.310 nan 0.000 0.490 107 R N 1.739 121.955 120.500 -0.474 0.000 2.193 107 R HA 0.123 4.468 4.340 0.008 0.000 0.213 107 R C 1.765 177.980 176.300 -0.142 0.000 1.055 107 R CA 1.126 57.017 56.100 -0.347 0.000 0.995 107 R CB -0.708 29.260 30.300 -0.553 0.000 0.893 107 R HN 0.597 nan 8.270 nan 0.000 0.459 108 I N -3.438 117.029 120.570 -0.171 0.000 3.974 108 I HA 0.487 4.661 4.170 0.008 0.000 0.334 108 I C 1.470 177.605 176.117 0.029 0.000 1.437 108 I CA -0.132 61.147 61.300 -0.034 0.000 1.113 108 I CB 1.007 38.986 38.000 -0.034 0.000 1.063 108 I HN 0.032 nan 8.210 nan 0.000 0.400 109 A N 0.666 123.390 122.820 -0.160 0.000 1.984 109 A HA 0.111 4.436 4.320 0.008 0.000 0.214 109 A C 1.719 179.038 177.584 -0.442 0.000 1.173 109 A CA 0.756 52.523 52.037 -0.450 0.000 0.673 109 A CB -0.609 18.094 19.000 -0.494 0.000 0.830 109 A HN 0.510 nan 8.150 nan 0.000 0.453 110 Y N 0.256 120.483 120.300 -0.121 0.000 2.519 110 Y HA 0.166 4.721 4.550 0.007 0.000 0.287 110 Y C 1.660 177.545 175.900 -0.026 0.000 1.128 110 Y CA 0.520 58.572 58.100 -0.080 0.000 1.282 110 Y CB -0.090 38.328 38.460 -0.071 0.000 1.027 110 Y HN 0.206 nan 8.280 nan 0.000 0.551 111 S N 0.646 116.417 115.700 0.120 0.000 2.568 111 S HA -0.020 4.455 4.470 0.008 0.000 0.282 111 S C 1.435 176.105 174.600 0.117 0.000 1.338 111 S CA -0.407 57.861 58.200 0.113 0.000 1.045 111 S CB 0.864 64.130 63.200 0.110 0.000 0.873 111 S HN 0.289 nan 8.310 nan 0.000 0.516 112 K N 1.781 122.239 120.400 0.097 0.000 2.366 112 K HA 0.086 4.410 4.320 0.008 0.000 0.198 112 K C 0.151 176.814 176.600 0.105 0.000 1.044 112 K CA 1.154 57.497 56.287 0.093 0.000 0.973 112 K CB 0.037 32.576 32.500 0.066 0.000 0.767 112 K HN 0.536 nan 8.250 nan 0.000 0.475 113 D N 0.383 120.842 120.400 0.098 0.000 2.690 113 D HA -0.015 4.629 4.640 0.008 0.000 0.236 113 D C 0.621 176.974 176.300 0.088 0.000 1.218 113 D CA -0.068 53.975 54.000 0.072 0.000 0.829 113 D CB -0.156 40.669 40.800 0.042 0.000 1.009 113 D HN 0.108 nan 8.370 nan 0.000 0.482 114 F N 2.439 122.386 119.950 -0.006 0.000 2.051 114 F HA -0.175 4.356 4.527 0.007 0.000 0.296 114 F C 1.919 177.705 175.800 -0.023 0.000 1.122 114 F CA 1.330 59.315 58.000 -0.025 0.000 1.201 114 F CB 0.142 39.135 39.000 -0.012 0.000 0.978 114 F HN -0.149 nan 8.300 nan 0.000 0.472 115 E N -0.145 119.917 120.200 -0.231 0.000 2.352 115 E HA -0.218 4.137 4.350 0.008 0.000 0.203 115 E C 1.971 178.408 176.600 -0.272 0.000 1.024 115 E CA 1.694 57.916 56.400 -0.297 0.000 0.842 115 E CB -0.988 28.678 29.700 -0.057 0.000 0.753 115 E HN 0.678 nan 8.360 nan 0.000 0.508 116 T N -3.905 110.520 114.554 -0.214 0.000 2.975 116 T HA 0.238 4.593 4.350 0.008 0.000 0.257 116 T C 1.873 176.484 174.700 -0.147 0.000 1.003 116 T CA -0.313 61.700 62.100 -0.144 0.000 0.932 116 T CB -0.134 68.691 68.868 -0.071 0.000 1.087 116 T HN 0.013 nan 8.240 nan 0.000 0.512 117 L N 1.303 122.412 121.223 -0.190 0.000 2.202 117 L HA 0.200 4.545 4.340 0.008 0.000 0.205 117 L C 2.810 179.588 176.870 -0.153 0.000 1.083 117 L CA 1.130 55.896 54.840 -0.124 0.000 0.790 117 L CB -0.260 41.764 42.059 -0.057 0.000 0.942 117 L HN 0.358 nan 8.230 nan 0.000 0.452 118 K N 0.015 120.183 120.400 -0.386 0.000 2.152 118 K HA -0.134 4.190 4.320 0.008 0.000 0.206 118 K C 1.765 178.308 176.600 -0.096 0.000 1.048 118 K CA 1.472 57.576 56.287 -0.305 0.000 0.933 118 K CB -0.566 31.505 32.500 -0.715 0.000 0.721 118 K HN 0.055 nan 8.250 nan 0.000 0.447 119 V N 2.301 122.132 119.914 -0.139 0.000 2.287 119 V HA -0.262 3.862 4.120 0.008 0.000 0.248 119 V C 2.098 178.179 176.094 -0.022 0.000 1.053 119 V CA 2.381 64.638 62.300 -0.073 0.000 1.027 119 V CB -0.683 31.093 31.823 -0.079 0.000 0.646 119 V HN 0.522 nan 8.190 nan 0.000 0.447 120 D N -1.272 119.126 120.400 -0.003 0.000 2.317 120 D HA -0.140 4.505 4.640 0.008 0.000 0.211 120 D C 1.761 178.105 176.300 0.074 0.000 0.966 120 D CA 0.460 54.474 54.000 0.023 0.000 0.876 120 D CB -0.041 40.773 40.800 0.023 0.000 0.927 120 D HN 0.397 nan 8.370 nan 0.000 0.519 121 F N 0.543 120.454 119.950 -0.065 0.000 2.187 121 F HA 0.114 4.645 4.527 0.007 0.000 0.295 121 F C 1.635 177.410 175.800 -0.040 0.000 1.091 121 F CA 0.975 58.945 58.000 -0.049 0.000 1.308 121 F CB -0.207 38.759 39.000 -0.057 0.000 1.030 121 F HN -0.066 nan 8.300 nan 0.000 0.487 122 L N 0.189 121.373 121.223 -0.065 0.000 2.275 122 L HA -0.154 4.191 4.340 0.008 0.000 0.215 122 L C 2.547 179.335 176.870 -0.138 0.000 1.119 122 L CA 1.231 55.980 54.840 -0.153 0.000 0.790 122 L CB -0.853 41.186 42.059 -0.032 0.000 0.919 122 L HN 0.334 nan 8.230 nan 0.000 0.443 123 S N -1.032 114.611 115.700 -0.096 0.000 2.425 123 S HA -0.046 4.428 4.470 0.008 0.000 0.225 123 S C 1.930 176.475 174.600 -0.090 0.000 1.024 123 S CA 0.186 58.344 58.200 -0.069 0.000 0.951 123 S CB -0.009 63.167 63.200 -0.040 0.000 0.796 123 S HN 0.245 nan 8.310 nan 0.000 0.498 124 K N 1.185 121.506 120.400 -0.131 0.000 2.167 124 K HA 0.232 4.557 4.320 0.008 0.000 0.203 124 K C 2.003 178.480 176.600 -0.203 0.000 1.052 124 K CA 0.430 56.636 56.287 -0.134 0.000 0.956 124 K CB -1.022 31.415 32.500 -0.105 0.000 0.735 124 K HN 0.359 nan 8.250 nan 0.000 0.451 125 L N 2.324 123.334 121.223 -0.355 0.000 2.064 125 L HA -0.177 4.168 4.340 0.008 0.000 0.216 125 L C -1.129 175.616 176.870 -0.208 0.000 1.077 125 L CA 2.074 56.678 54.840 -0.393 0.000 0.766 125 L CB -1.484 40.276 42.059 -0.497 0.000 0.890 125 L HN 0.048 nan 8.230 nan 0.000 0.435 126 P HA -0.174 nan 4.420 nan 0.000 0.213 126 P C 1.444 178.743 177.300 -0.002 0.000 1.170 126 P CA 1.569 64.708 63.100 0.064 0.000 0.902 126 P CB -0.112 31.659 31.700 0.118 0.000 0.789 127 E N -1.069 119.112 120.200 -0.033 0.000 2.171 127 E HA -0.175 4.179 4.350 0.008 0.000 0.197 127 E C 1.977 178.503 176.600 -0.123 0.000 0.997 127 E CA 1.302 57.669 56.400 -0.055 0.000 0.810 127 E CB -0.653 29.014 29.700 -0.057 0.000 0.738 127 E HN 0.381 nan 8.360 nan 0.000 0.467 128 M N -0.387 119.117 119.600 -0.159 0.000 2.160 128 M HA -0.033 4.452 4.480 0.008 0.000 0.264 128 M C 2.401 178.564 176.300 -0.228 0.000 1.073 128 M CA 0.869 56.054 55.300 -0.192 0.000 1.142 128 M CB -0.203 32.316 32.600 -0.135 0.000 1.358 128 M HN 0.044 nan 8.290 nan 0.000 0.422 129 L N 0.292 121.350 121.223 -0.274 0.000 2.042 129 L HA -0.247 4.097 4.340 0.008 0.000 0.210 129 L C 2.582 179.150 176.870 -0.503 0.000 1.076 129 L CA 1.431 56.012 54.840 -0.432 0.000 0.749 129 L CB -0.822 40.656 42.059 -0.968 0.000 0.893 129 L HN 0.355 nan 8.230 nan 0.000 0.432 130 K N 0.113 120.259 120.400 -0.422 0.000 2.034 130 K HA -0.258 4.066 4.320 0.008 0.000 0.214 130 K C 2.239 178.776 176.600 -0.105 0.000 1.051 130 K CA 1.756 57.999 56.287 -0.074 0.000 0.931 130 K CB -0.031 32.527 32.500 0.096 0.000 0.715 130 K HN 0.115 nan 8.250 nan 0.000 0.446 131 M N -0.154 119.321 119.600 -0.208 0.000 2.144 131 M HA -0.180 4.304 4.480 0.008 0.000 0.260 131 M C 2.074 178.212 176.300 -0.270 0.000 1.067 131 M CA 1.612 56.748 55.300 -0.274 0.000 1.095 131 M CB -1.043 31.304 32.600 -0.422 0.000 1.365 131 M HN 0.124 nan 8.290 nan 0.000 0.406 132 F N 0.755 120.596 119.950 -0.180 0.000 2.293 132 F HA -0.122 4.407 4.527 0.004 0.000 0.297 132 F C 2.516 178.199 175.800 -0.195 0.000 1.089 132 F CA 1.333 59.206 58.000 -0.212 0.000 1.377 132 F CB -0.891 37.942 39.000 -0.279 0.000 1.051 132 F HN 0.380 nan 8.300 nan 0.000 0.511 133 E N 0.284 120.497 120.200 0.021 0.000 2.110 133 E HA -0.193 4.162 4.350 0.008 0.000 0.193 133 E C 1.345 177.948 176.600 0.006 0.000 0.988 133 E CA 1.767 58.190 56.400 0.038 0.000 0.804 133 E CB -0.371 29.433 29.700 0.172 0.000 0.745 133 E HN 0.264 nan 8.360 nan 0.000 0.458 134 D N 0.804 121.196 120.400 -0.012 0.000 2.077 134 D HA -0.175 4.470 4.640 0.008 0.000 0.196 134 D C 2.084 178.358 176.300 -0.043 0.000 0.986 134 D CA 1.359 55.336 54.000 -0.038 0.000 0.829 134 D CB -0.466 40.308 40.800 -0.043 0.000 0.983 134 D HN 0.100 nan 8.370 nan 0.000 0.453 135 R N 0.949 121.429 120.500 -0.033 0.000 2.133 135 R HA -0.088 4.256 4.340 0.008 0.000 0.247 135 R C 1.935 178.226 176.300 -0.015 0.000 1.151 135 R CA 0.923 57.014 56.100 -0.015 0.000 0.971 135 R CB -0.703 29.604 30.300 0.011 0.000 0.866 135 R HN 0.210 nan 8.270 nan 0.000 0.447 136 L N -0.367 120.837 121.223 -0.031 0.000 2.627 136 L HA 0.097 4.441 4.340 0.008 0.000 0.233 136 L C 0.177 177.018 176.870 -0.050 0.000 1.144 136 L CA -0.432 54.385 54.840 -0.039 0.000 0.892 136 L CB -0.045 41.976 42.059 -0.064 0.000 1.039 136 L HN 0.220 nan 8.230 nan 0.000 0.442 137 C N 1.006 120.252 119.300 -0.091 0.000 2.394 137 C HA 0.247 4.712 4.460 0.008 0.000 0.362 137 C C 1.050 175.925 174.990 -0.193 0.000 1.268 137 C CA -0.189 58.692 59.018 -0.229 0.000 1.828 137 C CB -1.113 26.434 27.740 -0.320 0.000 2.442 137 C HN 0.685 nan 8.230 nan 0.000 0.549 138 H N 1.666 120.736 119.070 -0.001 0.000 3.257 138 H HA -0.117 4.443 4.556 0.006 0.000 0.222 138 H C -0.177 175.151 175.328 -0.000 0.000 1.143 138 H CA 1.378 57.426 56.048 -0.000 0.000 1.152 138 H CB -1.639 28.126 29.762 0.004 0.000 1.188 138 H HN 0.760 nan 8.280 nan 0.000 0.315 139 K N -0.625 119.822 120.400 0.080 0.000 2.426 139 K HA 0.456 4.780 4.320 0.008 0.000 0.251 139 K C 0.822 177.410 176.600 -0.020 0.000 0.941 139 K CA -0.011 56.302 56.287 0.044 0.000 0.808 139 K CB 1.891 34.419 32.500 0.048 0.000 1.265 139 K HN -0.079 nan 8.250 nan 0.000 0.432 140 T N 0.392 114.901 114.554 -0.074 0.000 2.976 140 T HA 0.065 4.420 4.350 0.008 0.000 0.257 140 T C -0.292 174.096 174.700 -0.521 0.000 1.051 140 T CA 1.038 62.952 62.100 -0.310 0.000 1.141 140 T CB -0.040 68.603 68.868 -0.375 0.000 0.881 140 T HN 0.382 nan 8.240 nan 0.000 0.461 141 Y N -0.537 119.804 120.300 0.067 0.000 2.588 141 Y HA 0.550 5.103 4.550 0.005 0.000 0.343 141 Y C -0.287 175.628 175.900 0.025 0.000 1.065 141 Y CA -1.950 56.212 58.100 0.104 0.000 1.038 141 Y CB 0.921 39.361 38.460 -0.034 0.000 1.297 141 Y HN -0.108 nan 8.280 nan 0.000 0.467 142 L N 1.393 122.716 121.223 0.166 0.000 2.499 142 L HA 0.041 4.385 4.340 0.008 0.000 0.281 142 L C 0.744 177.621 176.870 0.012 0.000 1.234 142 L CA 0.117 54.979 54.840 0.036 0.000 0.839 142 L CB -0.079 41.971 42.059 -0.015 0.000 1.104 142 L HN 0.882 nan 8.230 nan 0.000 0.500 143 N N 1.075 119.780 118.700 0.008 0.000 2.725 143 N HA -0.141 4.603 4.740 0.008 0.000 0.251 143 N C -0.131 175.367 175.510 -0.022 0.000 1.031 143 N CA 1.137 54.186 53.050 -0.002 0.000 0.720 143 N CB -0.749 37.715 38.487 -0.038 0.000 0.930 143 N HN 1.187 nan 8.380 nan 0.000 0.543 144 G N -0.253 108.575 108.800 0.046 0.000 2.500 144 G HA2 -0.224 3.740 3.960 0.008 0.000 0.209 144 G HA3 -0.224 3.740 3.960 0.008 0.000 0.209 144 G C 0.014 175.002 174.900 0.146 0.000 1.283 144 G CA 0.046 45.208 45.100 0.103 0.000 0.960 144 G HN 0.302 nan 8.290 nan 0.000 0.528 145 D N 0.169 120.703 120.400 0.225 0.000 2.348 145 D HA 0.136 4.781 4.640 0.008 0.000 0.211 145 D C 0.974 177.470 176.300 0.326 0.000 0.998 145 D CA 1.033 55.182 54.000 0.248 0.000 0.873 145 D CB 0.046 40.961 40.800 0.192 0.000 0.925 145 D HN 0.598 nan 8.370 nan 0.000 0.524 146 H N -0.810 118.358 119.070 0.162 0.000 2.459 146 H HA 0.360 4.928 4.556 0.019 0.000 0.332 146 H C -0.268 175.055 175.328 -0.010 0.000 1.094 146 H CA -0.916 55.187 56.048 0.090 0.000 1.224 146 H CB 0.381 30.188 29.762 0.075 0.000 1.449 146 H HN -0.308 nan 8.280 nan 0.000 0.484 147 V N 4.555 124.291 119.914 -0.297 0.000 2.617 147 V HA 0.047 4.171 4.120 0.008 0.000 0.304 147 V C 0.918 176.878 176.094 -0.224 0.000 1.040 147 V CA 0.777 62.745 62.300 -0.553 0.000 1.149 147 V CB 0.456 31.834 31.823 -0.741 0.000 0.914 147 V HN 1.069 nan 8.190 nan 0.000 0.487 148 T N 0.781 115.201 114.554 -0.224 0.000 2.910 148 T HA 0.442 4.797 4.350 0.008 0.000 0.287 148 T C 0.939 175.688 174.700 0.082 0.000 1.050 148 T CA 0.007 62.088 62.100 -0.032 0.000 1.011 148 T CB 1.255 70.059 68.868 -0.106 0.000 1.195 148 T HN 0.798 nan 8.240 nan 0.000 0.540 149 H N -1.266 117.869 119.070 0.107 0.000 2.423 149 H HA 0.166 4.724 4.556 0.003 0.000 0.297 149 H C -1.350 174.067 175.328 0.148 0.000 1.075 149 H CA 0.830 56.985 56.048 0.178 0.000 1.342 149 H CB -2.019 27.787 29.762 0.074 0.000 1.395 149 H HN 0.399 nan 8.280 nan 0.000 0.530 150 P HA -0.094 nan 4.420 nan 0.000 0.225 150 P C 0.736 177.999 177.300 -0.061 0.000 1.148 150 P CA 1.415 64.404 63.100 -0.184 0.000 0.779 150 P CB 0.136 31.692 31.700 -0.239 0.000 0.780 151 D N -1.590 118.772 120.400 -0.062 0.000 2.183 151 D HA -0.058 4.586 4.640 0.008 0.000 0.203 151 D C 1.391 177.663 176.300 -0.046 0.000 0.969 151 D CA 1.079 55.078 54.000 -0.000 0.000 0.842 151 D CB -0.388 40.298 40.800 -0.190 0.000 0.957 151 D HN 0.227 nan 8.370 nan 0.000 0.484 152 F N 0.212 120.181 119.950 0.031 0.000 2.615 152 F HA 0.134 4.664 4.527 0.004 0.000 0.297 152 F C 2.379 178.253 175.800 0.124 0.000 1.124 152 F CA 0.356 58.385 58.000 0.048 0.000 1.451 152 F CB -0.147 38.834 39.000 -0.031 0.000 1.103 152 F HN -0.138 nan 8.300 nan 0.000 0.569 153 M N -0.943 118.793 119.600 0.227 0.000 2.134 153 M HA -0.106 4.379 4.480 0.008 0.000 0.262 153 M C 2.241 178.590 176.300 0.081 0.000 1.076 153 M CA 1.170 56.555 55.300 0.142 0.000 1.143 153 M CB -0.551 32.100 32.600 0.085 0.000 1.346 153 M HN 0.168 nan 8.290 nan 0.000 0.421 154 L N -0.150 121.056 121.223 -0.028 0.000 2.079 154 L HA -0.237 4.108 4.340 0.008 0.000 0.210 154 L C 2.289 179.165 176.870 0.009 0.000 1.081 154 L CA 1.952 56.673 54.840 -0.199 0.000 0.752 154 L CB -0.997 40.745 42.059 -0.528 0.000 0.896 154 L HN 0.309 nan 8.230 nan 0.000 0.433 155 Y N 0.067 120.430 120.300 0.106 0.000 2.224 155 Y HA -0.257 4.297 4.550 0.007 0.000 0.289 155 Y C 2.337 178.311 175.900 0.123 0.000 1.146 155 Y CA 2.094 60.285 58.100 0.152 0.000 1.182 155 Y CB -0.321 38.203 38.460 0.107 0.000 0.983 155 Y HN 0.482 nan 8.280 nan 0.000 0.524 156 D N -0.242 120.259 120.400 0.169 0.000 2.097 156 D HA -0.150 4.494 4.640 0.008 0.000 0.197 156 D C 2.245 178.561 176.300 0.027 0.000 0.984 156 D CA 1.478 55.539 54.000 0.103 0.000 0.826 156 D CB -0.351 40.553 40.800 0.173 0.000 0.973 156 D HN 0.399 nan 8.370 nan 0.000 0.460 157 A N 0.635 123.475 122.820 0.034 0.000 1.859 157 A HA -0.168 4.157 4.320 0.008 0.000 0.217 157 A C 2.433 180.029 177.584 0.020 0.000 1.198 157 A CA 1.563 53.625 52.037 0.041 0.000 0.629 157 A CB -1.160 17.848 19.000 0.013 0.000 0.830 157 A HN 0.374 nan 8.150 nan 0.000 0.446 158 L N -0.500 120.691 121.223 -0.053 0.000 1.978 158 L HA -0.309 4.036 4.340 0.008 0.000 0.218 158 L C 2.546 179.390 176.870 -0.042 0.000 1.075 158 L CA 2.296 57.098 54.840 -0.062 0.000 0.767 158 L CB -0.945 41.056 42.059 -0.096 0.000 0.890 158 L HN 0.632 nan 8.230 nan 0.000 0.434 159 D N -0.538 119.776 120.400 -0.143 0.000 2.203 159 D HA -0.184 4.460 4.640 0.008 0.000 0.199 159 D C 1.915 178.325 176.300 0.184 0.000 0.997 159 D CA 1.265 55.230 54.000 -0.059 0.000 0.863 159 D CB 0.112 40.822 40.800 -0.151 0.000 0.928 159 D HN 0.084 nan 8.370 nan 0.000 0.458 160 V N -0.161 119.862 119.914 0.182 0.000 2.599 160 V HA -0.102 4.023 4.120 0.008 0.000 0.245 160 V C 2.500 178.825 176.094 0.385 0.000 1.046 160 V CA 1.242 63.724 62.300 0.303 0.000 1.065 160 V CB 0.364 32.298 31.823 0.186 0.000 0.703 160 V HN 0.413 nan 8.190 nan 0.000 0.464 161 V N -2.096 117.971 119.914 0.254 0.000 2.970 161 V HA -0.055 4.070 4.120 0.008 0.000 0.260 161 V C 1.981 178.204 176.094 0.214 0.000 1.100 161 V CA 1.452 63.898 62.300 0.244 0.000 1.122 161 V CB -0.703 31.224 31.823 0.173 0.000 0.721 161 V HN 0.447 nan 8.190 nan 0.000 0.483 162 L N -1.577 119.750 121.223 0.172 0.000 2.313 162 L HA 0.003 4.348 4.340 0.008 0.000 0.214 162 L C 2.516 179.448 176.870 0.104 0.000 1.119 162 L CA 1.426 56.317 54.840 0.085 0.000 0.809 162 L CB -0.445 41.603 42.059 -0.018 0.000 0.933 162 L HN 0.306 nan 8.230 nan 0.000 0.449 163 Y N -0.964 119.483 120.300 0.246 0.000 2.263 163 Y HA -0.212 4.342 4.550 0.007 0.000 0.292 163 Y C 2.624 178.773 175.900 0.416 0.000 1.130 163 Y CA 1.305 59.597 58.100 0.319 0.000 1.179 163 Y CB 0.002 38.684 38.460 0.371 0.000 0.998 163 Y HN 0.081 nan 8.280 nan 0.000 0.532 164 M N -0.378 119.579 119.600 0.595 0.000 2.254 164 M HA -0.107 4.377 4.480 0.008 0.000 0.265 164 M C -0.525 175.898 176.300 0.206 0.000 1.066 164 M CA 1.711 57.204 55.300 0.321 0.000 1.123 164 M CB 0.395 32.974 32.600 -0.034 0.000 1.388 164 M HN 0.113 nan 8.290 nan 0.000 0.425 165 D N -1.089 119.417 120.400 0.176 0.000 2.362 165 D HA 0.240 4.884 4.640 0.008 0.000 0.232 165 D C -2.364 173.987 176.300 0.085 0.000 1.329 165 D CA -1.313 52.752 54.000 0.109 0.000 0.944 165 D CB 1.058 41.904 40.800 0.077 0.000 1.471 165 D HN -0.120 nan 8.370 nan 0.000 0.533 166 P HA -0.122 nan 4.420 nan 0.000 0.218 166 P C 1.060 178.378 177.300 0.029 0.000 1.147 166 P CA 1.343 64.461 63.100 0.029 0.000 0.827 166 P CB 0.106 31.817 31.700 0.018 0.000 0.778 167 M N -2.117 117.505 119.600 0.037 0.000 2.419 167 M HA 0.075 4.560 4.480 0.008 0.000 0.252 167 M C 1.515 177.848 176.300 0.055 0.000 1.143 167 M CA 0.033 55.354 55.300 0.035 0.000 0.985 167 M CB -0.386 32.226 32.600 0.021 0.000 1.489 167 M HN 0.116 nan 8.290 nan 0.000 0.484 168 C N -0.679 118.664 119.300 0.072 0.000 2.419 168 C HA -0.022 4.442 4.460 0.008 0.000 0.281 168 C C 2.011 177.121 174.990 0.200 0.000 1.336 168 C CA 0.240 59.322 59.018 0.107 0.000 1.770 168 C CB -1.355 26.430 27.740 0.075 0.000 1.929 168 C HN 0.581 nan 8.230 nan 0.000 0.509 169 L N 0.798 122.120 121.223 0.165 0.000 2.477 169 L HA 0.069 4.414 4.340 0.008 0.000 0.220 169 L C 2.063 179.034 176.870 0.168 0.000 1.106 169 L CA 0.670 55.654 54.840 0.240 0.000 0.851 169 L CB -0.645 41.499 42.059 0.141 0.000 0.994 169 L HN 0.188 nan 8.230 nan 0.000 0.462 170 D N 1.586 122.026 120.400 0.067 0.000 2.239 170 D HA -0.224 4.421 4.640 0.008 0.000 0.202 170 D C 1.942 178.187 176.300 -0.093 0.000 0.993 170 D CA 1.604 55.601 54.000 -0.005 0.000 0.874 170 D CB 0.074 40.863 40.800 -0.018 0.000 0.922 170 D HN 0.344 nan 8.370 nan 0.000 0.464 171 A N -0.736 121.957 122.820 -0.212 0.000 2.251 171 A HA 0.156 4.481 4.320 0.008 0.000 0.209 171 A C 0.051 177.079 177.584 -0.926 0.000 1.187 171 A CA -0.113 51.590 52.037 -0.558 0.000 0.823 171 A CB -0.157 18.412 19.000 -0.718 0.000 0.846 171 A HN 0.083 nan 8.150 nan 0.000 0.486 172 F N -0.367 119.574 119.950 -0.014 0.000 2.769 172 F HA 0.305 4.837 4.527 0.008 0.000 0.358 172 F C -1.873 173.923 175.800 -0.005 0.000 1.285 172 F CA -1.965 56.028 58.000 -0.012 0.000 1.199 172 F CB 1.536 40.530 39.000 -0.010 0.000 1.558 172 F HN 0.002 nan 8.300 nan 0.000 0.583 173 P HA -0.120 nan 4.420 nan 0.000 0.225 173 P C 0.937 178.284 177.300 0.078 0.000 1.156 173 P CA 1.134 64.270 63.100 0.059 0.000 0.787 173 P CB 0.377 32.085 31.700 0.014 0.000 0.802 174 K N -0.325 120.130 120.400 0.092 0.000 2.283 174 K HA 0.019 4.344 4.320 0.008 0.000 0.202 174 K C 2.116 178.779 176.600 0.105 0.000 1.048 174 K CA 0.824 57.159 56.287 0.079 0.000 0.948 174 K CB -0.278 32.257 32.500 0.058 0.000 0.742 174 K HN 0.248 nan 8.250 nan 0.000 0.458 175 L N -0.025 121.273 121.223 0.125 0.000 2.202 175 L HA -0.062 4.283 4.340 0.008 0.000 0.205 175 L C 2.174 179.142 176.870 0.162 0.000 1.083 175 L CA 0.309 55.217 54.840 0.113 0.000 0.790 175 L CB -0.314 41.771 42.059 0.044 0.000 0.942 175 L HN -0.107 nan 8.230 nan 0.000 0.452 176 V N -0.550 119.440 119.914 0.127 0.000 2.469 176 V HA -0.358 3.767 4.120 0.008 0.000 0.251 176 V C 2.592 178.745 176.094 0.097 0.000 1.064 176 V CA 1.826 64.186 62.300 0.099 0.000 1.066 176 V CB -0.460 31.406 31.823 0.072 0.000 0.667 176 V HN 0.596 nan 8.190 nan 0.000 0.461 177 C N -0.491 118.869 119.300 0.101 0.000 2.541 177 C HA -0.133 4.332 4.460 0.008 0.000 0.282 177 C C 2.605 177.650 174.990 0.091 0.000 1.263 177 C CA 0.952 60.014 59.018 0.073 0.000 1.709 177 C CB -1.052 26.721 27.740 0.055 0.000 2.097 177 C HN 0.662 nan 8.230 nan 0.000 0.480 178 F N 1.927 121.863 119.950 -0.023 0.000 2.135 178 F HA -0.287 4.242 4.527 0.005 0.000 0.300 178 F C 2.287 178.107 175.800 0.033 0.000 1.074 178 F CA 2.598 60.579 58.000 -0.032 0.000 1.262 178 F CB -0.411 38.565 39.000 -0.040 0.000 1.013 178 F HN 0.291 nan 8.300 nan 0.000 0.489 179 K N 0.318 120.833 120.400 0.192 0.000 2.025 179 K HA -0.164 4.161 4.320 0.008 0.000 0.207 179 K C 2.124 178.786 176.600 0.104 0.000 1.049 179 K CA 1.564 57.965 56.287 0.191 0.000 0.933 179 K CB -0.118 32.495 32.500 0.187 0.000 0.714 179 K HN 0.248 nan 8.250 nan 0.000 0.438 180 K N 0.160 120.590 120.400 0.051 0.000 2.097 180 K HA -0.148 4.177 4.320 0.008 0.000 0.205 180 K C 2.260 178.836 176.600 -0.040 0.000 1.050 180 K CA 1.165 57.464 56.287 0.021 0.000 0.938 180 K CB -0.087 32.422 32.500 0.015 0.000 0.718 180 K HN 0.108 nan 8.250 nan 0.000 0.442 181 R N 1.070 121.514 120.500 -0.093 0.000 2.080 181 R HA -0.143 4.201 4.340 0.008 0.000 0.236 181 R C 2.133 178.331 176.300 -0.169 0.000 1.137 181 R CA 1.390 57.410 56.100 -0.135 0.000 0.943 181 R CB -0.128 30.048 30.300 -0.206 0.000 0.846 181 R HN 0.048 nan 8.270 nan 0.000 0.431 182 I N 1.748 122.130 120.570 -0.314 0.000 2.127 182 I HA -0.272 3.902 4.170 0.008 0.000 0.241 182 I C 1.943 177.887 176.117 -0.289 0.000 1.075 182 I CA 1.718 62.769 61.300 -0.416 0.000 1.334 182 I CB -1.296 36.286 38.000 -0.697 0.000 1.040 182 I HN 0.341 nan 8.210 nan 0.000 0.405 183 E N 0.758 120.840 120.200 -0.197 0.000 2.331 183 E HA -0.161 4.193 4.350 0.008 0.000 0.199 183 E C 2.119 178.683 176.600 -0.061 0.000 1.008 183 E CA 1.075 57.414 56.400 -0.102 0.000 0.843 183 E CB -0.137 29.571 29.700 0.013 0.000 0.761 183 E HN 0.527 nan 8.360 nan 0.000 0.507 184 A N 1.282 124.066 122.820 -0.060 0.000 2.021 184 A HA 0.015 4.340 4.320 0.008 0.000 0.216 184 A C 1.230 178.809 177.584 -0.009 0.000 1.163 184 A CA -0.058 51.963 52.037 -0.027 0.000 0.676 184 A CB -0.168 18.818 19.000 -0.024 0.000 0.818 184 A HN 0.092 nan 8.150 nan 0.000 0.453 185 I N 1.194 121.753 120.570 -0.017 0.000 2.769 185 I HA -0.037 4.138 4.170 0.008 0.000 0.285 185 I C -1.478 174.671 176.117 0.052 0.000 1.173 185 I CA -0.993 60.327 61.300 0.033 0.000 1.389 185 I CB 0.371 38.388 38.000 0.028 0.000 1.404 185 I HN 0.104 nan 8.210 nan 0.000 0.544 186 P HA -0.277 nan 4.420 nan 0.000 0.219 186 P C 1.245 178.581 177.300 0.060 0.000 1.161 186 P CA 1.674 64.803 63.100 0.048 0.000 0.909 186 P CB 0.150 31.875 31.700 0.042 0.000 0.793 187 Q N -1.181 118.668 119.800 0.082 0.000 2.030 187 Q HA -0.152 4.193 4.340 0.008 0.000 0.204 187 Q C 2.183 178.249 176.000 0.111 0.000 0.986 187 Q CA 1.380 57.232 55.803 0.082 0.000 0.843 187 Q CB -1.113 27.676 28.738 0.085 0.000 0.904 187 Q HN 0.206 nan 8.270 nan 0.000 0.420 188 I N 1.089 121.737 120.570 0.129 0.000 2.091 188 I HA -0.283 3.891 4.170 0.008 0.000 0.239 188 I C 2.062 178.238 176.117 0.098 0.000 1.061 188 I CA 1.967 63.343 61.300 0.127 0.000 1.317 188 I CB -1.360 36.668 38.000 0.048 0.000 1.031 188 I HN 0.323 nan 8.210 nan 0.000 0.401 189 D N 0.867 121.289 120.400 0.036 0.000 2.158 189 D HA -0.267 4.378 4.640 0.008 0.000 0.197 189 D C 2.249 178.555 176.300 0.010 0.000 0.995 189 D CA 1.631 55.631 54.000 0.000 0.000 0.846 189 D CB -0.091 40.709 40.800 -0.001 0.000 0.941 189 D HN 0.239 nan 8.370 nan 0.000 0.456 190 K N -1.452 118.977 120.400 0.049 0.000 2.148 190 K HA -0.204 4.120 4.320 0.008 0.000 0.204 190 K C 2.036 178.691 176.600 0.092 0.000 1.050 190 K CA 0.859 57.179 56.287 0.055 0.000 0.942 190 K CB -0.288 32.248 32.500 0.060 0.000 0.724 190 K HN 0.249 nan 8.250 nan 0.000 0.446 191 Y N 1.577 121.864 120.300 -0.022 0.000 2.153 191 Y HA -0.122 4.433 4.550 0.009 0.000 0.289 191 Y C 1.669 177.537 175.900 -0.054 0.000 1.127 191 Y CA 1.355 59.450 58.100 -0.009 0.000 1.131 191 Y CB -0.491 37.975 38.460 0.009 0.000 0.995 191 Y HN -0.047 nan 8.280 nan 0.000 0.505 192 L N 0.231 121.236 121.223 -0.363 0.000 2.189 192 L HA -0.262 4.083 4.340 0.008 0.000 0.214 192 L C 2.019 178.620 176.870 -0.449 0.000 1.097 192 L CA 1.820 56.207 54.840 -0.755 0.000 0.764 192 L CB -0.540 41.181 42.059 -0.562 0.000 0.900 192 L HN 0.206 nan 8.230 nan 0.000 0.436 193 K N -0.404 119.878 120.400 -0.196 0.000 2.393 193 K HA 0.042 4.367 4.320 0.008 0.000 0.193 193 K C 1.158 177.739 176.600 -0.032 0.000 1.026 193 K CA 0.104 56.341 56.287 -0.085 0.000 1.064 193 K CB 0.243 32.718 32.500 -0.043 0.000 0.833 193 K HN 0.324 nan 8.250 nan 0.000 0.521 194 S N 0.144 115.824 115.700 -0.033 0.000 2.634 194 S HA 0.025 4.499 4.470 0.008 0.000 0.261 194 S C 1.432 176.060 174.600 0.047 0.000 1.271 194 S CA -0.138 58.080 58.200 0.030 0.000 0.985 194 S CB 1.497 64.758 63.200 0.101 0.000 0.968 194 S HN 0.181 nan 8.310 nan 0.000 0.568 195 S N 0.495 116.233 115.700 0.063 0.000 2.436 195 S HA -0.000 4.474 4.470 0.008 0.000 0.228 195 S C 1.401 176.053 174.600 0.085 0.000 1.014 195 S CA 0.392 58.631 58.200 0.065 0.000 0.950 195 S CB -0.616 62.614 63.200 0.050 0.000 0.784 195 S HN 0.751 nan 8.310 nan 0.000 0.504 196 K N 0.126 120.600 120.400 0.122 0.000 2.442 196 K HA 0.019 4.343 4.320 0.008 0.000 0.198 196 K C -0.008 176.704 176.600 0.187 0.000 1.042 196 K CA 0.229 56.626 56.287 0.184 0.000 0.958 196 K CB -0.206 32.469 32.500 0.292 0.000 0.766 196 K HN 0.560 nan 8.250 nan 0.000 0.474 197 Y N 1.848 122.068 120.300 -0.134 0.000 2.496 197 Y HA 0.090 4.644 4.550 0.007 0.000 0.334 197 Y C -0.056 175.809 175.900 -0.058 0.000 1.080 197 Y CA -0.725 57.209 58.100 -0.277 0.000 1.355 197 Y CB 0.221 38.418 38.460 -0.438 0.000 1.193 197 Y HN -0.093 nan 8.280 nan 0.000 0.523 198 I N 7.871 128.138 120.570 -0.504 0.000 2.287 198 I HA 0.200 4.375 4.170 0.008 0.000 0.290 198 I C 0.938 176.584 176.117 -0.785 0.000 1.069 198 I CA -0.113 60.931 61.300 -0.426 0.000 1.237 198 I CB 0.984 38.892 38.000 -0.153 0.000 1.418 198 I HN 0.901 nan 8.210 nan 0.000 0.481 199 A N 7.997 130.436 122.820 -0.636 0.000 2.016 199 A HA -0.012 4.313 4.320 0.008 0.000 0.217 199 A C 0.533 178.121 177.584 0.007 0.000 1.162 199 A CA 0.741 52.552 52.037 -0.377 0.000 0.662 199 A CB 0.292 19.274 19.000 -0.030 0.000 0.812 199 A HN 0.785 nan 8.150 nan 0.000 0.450 200 W N -0.475 120.694 121.300 -0.218 0.000 3.298 200 W HA 0.359 5.024 4.660 0.008 0.000 0.302 200 W C -3.213 173.214 176.519 -0.152 0.000 1.255 200 W CA -1.276 55.951 57.345 -0.197 0.000 1.196 200 W CB 0.922 30.301 29.460 -0.135 0.000 1.364 200 W HN -0.091 nan 8.180 nan 0.000 0.566 201 P HA 0.238 nan 4.420 nan 0.000 0.279 201 P C 0.663 177.191 177.300 -1.287 0.000 1.282 201 P CA -0.142 61.895 63.100 -1.771 0.000 0.788 201 P CB 1.620 32.539 31.700 -1.301 0.000 1.139 202 L N -1.919 118.398 121.223 -1.510 0.000 2.221 202 L HA 0.041 4.386 4.340 0.008 0.000 0.202 202 L C 1.510 177.997 176.870 -0.638 0.000 1.074 202 L CA 0.827 55.121 54.840 -0.910 0.000 0.795 202 L CB -0.607 40.883 42.059 -0.949 0.000 0.960 202 L HN 0.309 nan 8.230 nan 0.000 0.458 203 Q N 0.075 119.435 119.800 -0.734 0.000 2.823 203 Q HA 0.390 4.735 4.340 0.008 0.000 0.230 203 Q C -0.063 175.615 176.000 -0.537 0.000 1.026 203 Q CA -0.482 55.023 55.803 -0.497 0.000 0.940 203 Q CB 0.330 28.705 28.738 -0.604 0.000 1.382 203 Q HN 0.097 nan 8.270 nan 0.000 0.502 204 G N 0.119 108.759 108.800 -0.267 0.000 2.398 204 G HA2 0.019 3.983 3.960 0.008 0.000 0.246 204 G HA3 0.019 3.983 3.960 0.008 0.000 0.246 204 G C 0.464 175.207 174.900 -0.261 0.000 1.289 204 G CA -0.408 44.490 45.100 -0.337 0.000 0.869 204 G HN 0.532 nan 8.290 nan 0.000 0.543 205 W N 0.891 122.058 121.300 -0.222 0.000 2.296 205 W HA -0.218 4.448 4.660 0.009 0.000 0.296 205 W C 2.229 178.674 176.519 -0.123 0.000 1.220 205 W CA 1.396 58.641 57.345 -0.166 0.000 1.223 205 W CB -0.356 29.023 29.460 -0.135 0.000 1.139 205 W HN 0.619 nan 8.180 nan 0.000 0.534 206 Q N -0.132 119.755 119.800 0.145 0.000 2.291 206 Q HA 0.082 4.427 4.340 0.008 0.000 0.205 206 Q C 1.386 177.412 176.000 0.043 0.000 0.970 206 Q CA 0.979 56.840 55.803 0.096 0.000 0.876 206 Q CB -0.874 27.926 28.738 0.104 0.000 0.935 206 Q HN 0.090 nan 8.270 nan 0.000 0.455 207 A N 0.419 123.194 122.820 -0.075 0.000 2.555 207 A HA 0.044 4.368 4.320 0.008 0.000 0.233 207 A C 1.045 178.460 177.584 -0.282 0.000 1.060 207 A CA 0.489 52.275 52.037 -0.418 0.000 0.759 207 A CB 0.204 18.592 19.000 -1.021 0.000 0.995 207 A HN 0.303 nan 8.150 nan 0.000 0.506 208 T N 1.625 116.015 114.554 -0.272 0.000 2.698 208 T HA 0.004 4.359 4.350 0.008 0.000 0.260 208 T C 0.592 175.161 174.700 -0.219 0.000 1.044 208 T CA 1.357 63.367 62.100 -0.150 0.000 1.149 208 T CB -0.294 68.540 68.868 -0.058 0.000 0.864 208 T HN 0.527 nan 8.240 nan 0.000 0.419 209 F N 1.908 121.456 119.950 -0.671 0.000 2.429 209 F HA 0.473 5.004 4.527 0.007 0.000 0.348 209 F C 1.276 176.785 175.800 -0.485 0.000 1.109 209 F CA -0.816 56.765 58.000 -0.698 0.000 1.232 209 F CB 0.073 38.272 39.000 -1.334 0.000 1.157 209 F HN 0.459 nan 8.300 nan 0.000 0.564 210 G N 3.805 111.866 108.800 -1.232 0.000 2.379 210 G HA2 -0.145 3.820 3.960 0.008 0.000 0.297 210 G HA3 -0.145 3.820 3.960 0.008 0.000 0.297 210 G C 0.359 174.721 174.900 -0.896 0.000 1.004 210 G CA 0.431 44.799 45.100 -1.220 0.000 0.921 210 G HN 1.276 nan 8.290 nan 0.000 0.511 211 G N -1.314 107.280 108.800 -0.342 0.000 2.890 211 G HA2 0.913 4.878 3.960 0.008 0.000 0.189 211 G HA3 0.913 4.878 3.960 0.008 0.000 0.189 211 G C 0.868 175.886 174.900 0.197 0.000 1.342 211 G CA 0.448 45.423 45.100 -0.209 0.000 1.026 211 G HN 2.008 nan 8.290 nan 0.000 0.579 212 G N -1.136 107.788 108.800 0.206 0.000 2.825 212 G HA2 -0.169 3.796 3.960 0.008 0.000 0.684 212 G HA3 -0.169 3.796 3.960 0.008 0.000 0.684 212 G C 0.313 175.471 174.900 0.430 0.000 1.528 212 G CA 0.342 45.605 45.100 0.270 0.000 0.963 212 G HN 0.502 nan 8.290 nan 0.000 0.577 213 D N 0.406 120.931 120.400 0.210 0.000 2.219 213 D HA -0.010 4.635 4.640 0.008 0.000 0.205 213 D C 0.868 177.293 176.300 0.209 0.000 0.970 213 D CA 1.706 55.791 54.000 0.141 0.000 0.851 213 D CB 0.053 40.705 40.800 -0.248 0.000 0.943 213 D HN 0.530 nan 8.370 nan 0.000 0.488 214 H N -1.415 117.675 119.070 0.033 0.000 2.895 214 H HA 0.327 4.887 4.556 0.007 0.000 0.373 214 H C -2.246 172.560 175.328 -0.870 0.000 1.174 214 H CA -2.137 53.712 56.048 -0.333 0.000 1.144 214 H CB 1.484 31.133 29.762 -0.188 0.000 1.793 214 H HN -0.159 nan 8.280 nan 0.000 0.551 215 P HA 0.115 nan 4.420 nan 0.000 0.275 215 P C -2.018 174.925 177.300 -0.596 0.000 1.227 215 P CA -0.880 61.278 63.100 -1.570 0.000 0.781 215 P CB 0.370 31.150 31.700 -1.533 0.000 0.906 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.010 63.100 -0.151 0.000 0.800 216 P CB 0.000 31.665 31.700 -0.058 0.000 0.726