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 1bc2_1_B DATA FIRST_RESID 7 DATA SEQUENCE TVIKNETGTI SISQLNKNVW VHTELGXXXX XAVPSNGLVL NTSKGLVLVD DATA SEQUENCE SSWDDKLTKE LIEMVEKKFQ KRVTDVIITH AHADRIGGIK TLKERGIKAH DATA SEQUENCE STALTAELAK KNGYEEPLGD LQTVTNLKFG NMKVETFYPG KGHTEDNIVV DATA SEQUENCE WLPQYNILVG GCLVKSTSAK DLGNVADAYV NEWSTSIENV LKRYRNINAV DATA SEQUENCE VPGHGEVGDK GLLLHTLDLL K 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.699 174.700 -0.001 0.000 1.109 7 T CA 0.000 62.067 62.100 -0.056 0.000 1.349 7 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 8 V N 3.821 123.790 119.914 0.091 0.000 2.488 8 V HA 0.536 4.655 4.120 -0.001 0.000 0.293 8 V C -0.376 175.807 176.094 0.148 0.000 1.027 8 V CA -0.734 61.651 62.300 0.142 0.000 0.862 8 V CB 1.433 33.303 31.823 0.080 0.000 1.008 8 V HN 0.817 nan 8.190 nan 0.000 0.428 9 I N 4.765 125.451 120.570 0.194 0.000 2.385 9 I HA 0.533 4.703 4.170 -0.001 0.000 0.294 9 I C 0.202 176.369 176.117 0.084 0.000 0.988 9 I CA -0.114 61.248 61.300 0.104 0.000 1.265 9 I CB 1.244 39.274 38.000 0.049 0.000 1.388 9 I HN 0.532 nan 8.210 nan 0.000 0.480 10 K N 4.038 124.470 120.400 0.052 0.000 2.480 10 K HA 0.410 4.729 4.320 -0.001 0.000 0.258 10 K C -1.118 175.499 176.600 0.029 0.000 0.990 10 K CA -1.086 55.230 56.287 0.049 0.000 0.857 10 K CB 1.714 34.245 32.500 0.051 0.000 1.384 10 K HN 0.590 nan 8.250 nan 0.000 0.446 11 N N 0.229 118.947 118.700 0.030 0.000 2.379 11 N HA 0.022 4.761 4.740 -0.001 0.000 0.260 11 N C 0.408 175.929 175.510 0.018 0.000 1.254 11 N CA -0.101 52.960 53.050 0.019 0.000 0.958 11 N CB 0.331 38.831 38.487 0.021 0.000 1.208 11 N HN 0.579 nan 8.380 nan 0.000 0.532 12 E N -1.196 119.012 120.200 0.012 0.000 2.153 12 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 12 E C 1.092 177.700 176.600 0.013 0.000 0.988 12 E CA 1.841 58.248 56.400 0.011 0.000 0.811 12 E CB -0.253 29.451 29.700 0.007 0.000 0.746 12 E HN 0.864 nan 8.360 nan 0.000 0.466 13 T N -3.009 111.555 114.554 0.015 0.000 3.088 13 T HA 0.166 4.516 4.350 -0.001 0.000 0.259 13 T C 1.619 176.331 174.700 0.021 0.000 1.122 13 T CA 0.454 62.563 62.100 0.015 0.000 1.095 13 T CB 0.360 69.236 68.868 0.012 0.000 0.930 13 T HN 0.280 nan 8.240 nan 0.000 0.508 14 G N 1.468 110.285 108.800 0.029 0.000 2.162 14 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.260 14 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.260 14 G C 1.034 175.964 174.900 0.049 0.000 0.976 14 G CA 1.082 46.205 45.100 0.038 0.000 0.655 14 G HN 0.931 nan 8.290 nan 0.000 0.533 15 T N -1.803 112.779 114.554 0.047 0.000 2.995 15 T HA 0.408 4.757 4.350 -0.001 0.000 0.269 15 T C 1.025 175.780 174.700 0.092 0.000 1.091 15 T CA 1.247 63.382 62.100 0.059 0.000 1.128 15 T CB 0.253 69.147 68.868 0.043 0.000 0.891 15 T HN 0.618 nan 8.240 nan 0.000 0.492 16 I N 1.794 122.415 120.570 0.085 0.000 2.533 16 I HA 0.495 4.664 4.170 -0.001 0.000 0.290 16 I C -0.671 175.505 176.117 0.098 0.000 1.056 16 I CA -0.950 60.413 61.300 0.104 0.000 1.057 16 I CB 2.353 40.403 38.000 0.083 0.000 1.240 16 I HN 0.236 nan 8.210 nan 0.000 0.423 17 S N 6.306 122.082 115.700 0.126 0.000 2.564 17 S HA 0.795 5.265 4.470 -0.001 0.000 0.274 17 S C -1.018 173.689 174.600 0.179 0.000 1.124 17 S CA -0.767 57.512 58.200 0.131 0.000 0.869 17 S CB 2.131 65.400 63.200 0.116 0.000 1.105 17 S HN 0.458 nan 8.310 nan 0.000 0.472 18 I N 1.995 122.694 120.570 0.215 0.000 2.439 18 I HA 0.422 4.592 4.170 -0.001 0.000 0.285 18 I C -0.595 175.797 176.117 0.458 0.000 1.021 18 I CA -0.453 61.048 61.300 0.336 0.000 1.091 18 I CB 2.223 40.396 38.000 0.288 0.000 1.242 18 I HN 0.625 nan 8.210 nan 0.000 0.439 19 S N 5.234 121.148 115.700 0.357 0.000 2.449 19 S HA 0.327 4.797 4.470 -0.001 0.000 0.310 19 S C -0.468 174.070 174.600 -0.105 0.000 1.096 19 S CA -0.620 57.663 58.200 0.138 0.000 1.095 19 S CB 1.542 64.769 63.200 0.045 0.000 1.007 19 S HN 0.605 nan 8.310 nan 0.000 0.474 20 Q N 3.118 122.508 119.800 -0.684 0.000 2.297 20 Q HA 0.279 4.618 4.340 -0.001 0.000 0.267 20 Q C 0.093 175.728 176.000 -0.610 0.000 1.006 20 Q CA -0.114 54.919 55.803 -1.284 0.000 0.896 20 Q CB 0.391 28.046 28.738 -1.806 0.000 1.186 20 Q HN 0.751 nan 8.270 nan 0.000 0.392 21 L N 2.947 123.874 121.223 -0.493 0.000 2.316 21 L HA 0.186 4.525 4.340 -0.001 0.000 0.207 21 L C 0.112 176.825 176.870 -0.262 0.000 1.070 21 L CA 0.374 55.039 54.840 -0.291 0.000 0.820 21 L CB -0.014 41.907 42.059 -0.231 0.000 0.992 21 L HN 0.746 nan 8.230 nan 0.000 0.466 22 N N -3.155 115.363 118.700 -0.304 0.000 3.179 22 N HA 0.096 4.835 4.740 -0.001 0.000 0.250 22 N C 0.064 175.498 175.510 -0.128 0.000 1.507 22 N CA -0.805 52.142 53.050 -0.172 0.000 0.883 22 N CB 0.885 39.325 38.487 -0.079 0.000 1.435 22 N HN -0.276 nan 8.380 nan 0.000 0.532 23 K N -0.603 119.805 120.400 0.013 0.000 2.049 23 K HA -0.174 4.146 4.320 -0.001 0.000 0.219 23 K C 0.054 176.793 176.600 0.232 0.000 1.056 23 K CA 2.235 58.595 56.287 0.122 0.000 0.946 23 K CB -0.354 32.224 32.500 0.131 0.000 0.723 23 K HN 0.574 nan 8.250 nan 0.000 0.453 24 N N -0.220 118.568 118.700 0.146 0.000 2.214 24 N HA 0.081 4.820 4.740 -0.001 0.000 0.214 24 N C -1.139 174.398 175.510 0.045 0.000 1.132 24 N CA 0.101 53.226 53.050 0.125 0.000 0.856 24 N CB 1.453 39.987 38.487 0.077 0.000 1.020 24 N HN -0.077 nan 8.380 nan 0.000 0.509 25 V N 1.331 121.245 119.914 0.001 0.000 2.443 25 V HA 0.428 4.547 4.120 -0.001 0.000 0.293 25 V C -1.082 175.031 176.094 0.032 0.000 1.021 25 V CA -0.735 61.514 62.300 -0.085 0.000 0.848 25 V CB 1.314 32.882 31.823 -0.425 0.000 0.998 25 V HN 0.070 nan 8.190 nan 0.000 0.424 26 W N 2.743 123.979 121.300 -0.108 0.000 2.864 26 W HA 0.762 5.421 4.660 -0.001 0.000 0.343 26 W C -0.593 175.914 176.519 -0.020 0.000 1.109 26 W CA -0.837 56.498 57.345 -0.016 0.000 1.192 26 W CB 1.833 31.352 29.460 0.099 0.000 1.426 26 W HN 0.277 nan 8.180 nan 0.000 0.529 27 V N 2.136 122.179 119.914 0.214 0.000 2.472 27 V HA 0.334 4.453 4.120 -0.001 0.000 0.290 27 V C -0.436 175.775 176.094 0.195 0.000 1.037 27 V CA -0.829 61.533 62.300 0.103 0.000 0.908 27 V CB 0.940 32.777 31.823 0.024 0.000 0.985 27 V HN 0.569 nan 8.190 nan 0.000 0.454 28 H N 0.677 119.801 119.070 0.090 0.000 2.489 28 H HA 0.800 5.355 4.556 -0.001 0.000 0.343 28 H C -0.736 174.633 175.328 0.069 0.000 1.086 28 H CA -0.597 55.503 56.048 0.088 0.000 1.198 28 H CB 1.593 31.392 29.762 0.061 0.000 1.490 28 H HN 0.497 nan 8.280 nan 0.000 0.504 29 T N 3.884 118.566 114.554 0.213 0.000 2.848 29 T HA 0.417 4.767 4.350 -0.001 0.000 0.285 29 T C -0.844 173.993 174.700 0.228 0.000 0.995 29 T CA -0.865 61.338 62.100 0.171 0.000 0.970 29 T CB 1.355 70.300 68.868 0.130 0.000 0.976 29 T HN 0.692 nan 8.240 nan 0.000 0.441 30 E N 1.794 122.164 120.200 0.284 0.000 2.256 30 E HA 0.480 4.830 4.350 -0.001 0.000 0.268 30 E C -0.860 175.996 176.600 0.426 0.000 0.877 30 E CA -0.619 55.975 56.400 0.324 0.000 0.757 30 E CB 1.728 31.644 29.700 0.360 0.000 1.183 30 E HN 0.455 nan 8.360 nan 0.000 0.418 31 L N 2.675 124.041 121.223 0.239 0.000 2.315 31 L HA 0.561 4.900 4.340 -0.001 0.000 0.283 31 L C 0.710 177.503 176.870 -0.128 0.000 1.089 31 L CA -0.208 54.694 54.840 0.105 0.000 0.833 31 L CB 0.586 42.667 42.059 0.036 0.000 1.170 31 L HN 0.620 nan 8.230 nan 0.000 0.442 39 V N 3.122 122.941 119.914 -0.158 0.000 2.407 39 V HA 0.564 4.683 4.120 -0.001 0.000 0.291 39 V C -2.212 173.998 176.094 0.194 0.000 1.018 39 V CA -1.582 60.693 62.300 -0.043 0.000 0.842 39 V CB 1.827 33.579 31.823 -0.117 0.000 0.996 39 V HN 0.678 nan 8.190 nan 0.000 0.426 40 P HA 0.298 nan 4.420 nan 0.000 0.274 40 P C -0.526 177.157 177.300 0.639 0.000 1.246 40 P CA -0.193 63.146 63.100 0.397 0.000 0.795 40 P CB 1.617 33.465 31.700 0.247 0.000 1.006 41 S N 1.155 117.145 115.700 0.483 0.000 2.614 41 S HA 0.371 4.840 4.470 -0.001 0.000 0.275 41 S C -0.924 173.673 174.600 -0.004 0.000 1.161 41 S CA -0.736 57.593 58.200 0.215 0.000 0.969 41 S CB 0.216 63.325 63.200 -0.151 0.000 1.059 41 S HN 0.282 nan 8.310 nan 0.000 0.482 42 N N 2.103 120.714 118.700 -0.150 0.000 2.487 42 N HA 0.721 5.460 4.740 -0.001 0.000 0.292 42 N C 0.232 175.508 175.510 -0.390 0.000 1.108 42 N CA -0.208 52.711 53.050 -0.218 0.000 0.956 42 N CB 1.709 40.105 38.487 -0.152 0.000 1.176 42 N HN 0.791 nan 8.380 nan 0.000 0.484 43 G N -0.294 108.101 108.800 -0.675 0.000 2.975 43 G HA2 0.688 4.648 3.960 -0.001 0.000 0.291 43 G HA3 0.688 4.648 3.960 -0.001 0.000 0.291 43 G C -1.723 172.845 174.900 -0.553 0.000 1.334 43 G CA -0.240 44.349 45.100 -0.852 0.000 0.843 43 G HN 0.391 nan 8.290 nan 0.000 0.548 44 L N -0.786 120.314 121.223 -0.205 0.000 2.393 44 L HA 0.785 5.124 4.340 -0.001 0.000 0.260 44 L C -0.977 175.983 176.870 0.150 0.000 1.002 44 L CA -0.705 54.137 54.840 0.003 0.000 0.818 44 L CB 2.561 44.590 42.059 -0.049 0.000 1.369 44 L HN 0.399 nan 8.230 nan 0.000 0.412 45 V N 4.320 124.296 119.914 0.102 0.000 2.531 45 V HA 0.527 4.647 4.120 -0.001 0.000 0.301 45 V C -0.686 175.336 176.094 -0.120 0.000 1.034 45 V CA -0.562 61.730 62.300 -0.012 0.000 0.865 45 V CB 1.669 33.485 31.823 -0.012 0.000 0.995 45 V HN 0.501 nan 8.190 nan 0.000 0.424 46 L N 3.866 124.955 121.223 -0.223 0.000 2.325 46 L HA 0.549 4.888 4.340 -0.001 0.000 0.281 46 L C -0.195 176.470 176.870 -0.341 0.000 1.004 46 L CA -0.497 54.198 54.840 -0.241 0.000 0.823 46 L CB 1.781 43.717 42.059 -0.206 0.000 1.236 46 L HN 0.561 nan 8.230 nan 0.000 0.415 47 N N 2.436 120.914 118.700 -0.369 0.000 2.437 47 N HA 0.237 4.977 4.740 -0.001 0.000 0.243 47 N C -0.446 174.969 175.510 -0.159 0.000 1.041 47 N CA -0.115 52.701 53.050 -0.389 0.000 0.940 47 N CB 0.856 39.056 38.487 -0.479 0.000 1.133 47 N HN 0.710 nan 8.380 nan 0.000 0.506 48 T N -0.504 113.976 114.554 -0.123 0.000 2.940 48 T HA 0.334 4.683 4.350 -0.001 0.000 0.288 48 T C 1.241 175.941 174.700 0.000 0.000 1.045 48 T CA -0.361 61.723 62.100 -0.026 0.000 1.018 48 T CB 0.807 69.685 68.868 0.018 0.000 1.151 48 T HN 0.289 nan 8.240 nan 0.000 0.529 49 S N 0.218 115.939 115.700 0.036 0.000 2.507 49 S HA 0.005 4.474 4.470 -0.001 0.000 0.235 49 S C 1.259 175.885 174.600 0.043 0.000 0.988 49 S CA 0.093 58.315 58.200 0.037 0.000 0.944 49 S CB -0.371 62.853 63.200 0.040 0.000 0.762 49 S HN 0.648 nan 8.310 nan 0.000 0.526 50 K N 1.406 121.845 120.400 0.065 0.000 2.374 50 K HA 0.430 4.750 4.320 -0.001 0.000 0.196 50 K C 1.109 177.740 176.600 0.052 0.000 1.023 50 K CA 0.582 56.918 56.287 0.083 0.000 1.103 50 K CB 0.149 32.747 32.500 0.163 0.000 0.848 50 K HN 0.546 nan 8.250 nan 0.000 0.528 51 G N 0.609 109.412 108.800 0.006 0.000 2.353 51 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.615 51 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.615 51 G C -1.459 173.375 174.900 -0.110 0.000 1.280 51 G CA -1.099 43.980 45.100 -0.035 0.000 1.000 51 G HN 0.018 nan 8.290 nan 0.000 0.516 52 L N 0.015 121.155 121.223 -0.138 0.000 2.331 52 L HA 0.571 4.910 4.340 -0.001 0.000 0.278 52 L C 0.244 176.969 176.870 -0.242 0.000 1.106 52 L CA -0.828 53.879 54.840 -0.222 0.000 0.824 52 L CB 1.319 43.255 42.059 -0.206 0.000 1.142 52 L HN 0.395 nan 8.230 nan 0.000 0.443 53 V N 5.226 124.947 119.914 -0.323 0.000 2.444 53 V HA 0.438 4.557 4.120 -0.001 0.000 0.294 53 V C 0.080 176.019 176.094 -0.257 0.000 1.022 53 V CA -0.471 61.594 62.300 -0.392 0.000 0.850 53 V CB 1.836 33.189 31.823 -0.783 0.000 0.992 53 V HN 0.519 nan 8.190 nan 0.000 0.426 54 L N 4.579 125.704 121.223 -0.165 0.000 2.334 54 L HA 0.675 5.014 4.340 -0.001 0.000 0.272 54 L C -0.541 176.315 176.870 -0.023 0.000 1.020 54 L CA -1.018 53.782 54.840 -0.065 0.000 0.812 54 L CB 2.117 44.146 42.059 -0.051 0.000 1.264 54 L HN 0.303 nan 8.230 nan 0.000 0.439 55 V N 1.809 121.745 119.914 0.035 0.000 2.311 55 V HA 0.323 4.443 4.120 -0.001 0.000 0.275 55 V C -0.773 175.357 176.094 0.060 0.000 1.022 55 V CA -0.369 61.941 62.300 0.018 0.000 0.830 55 V CB 0.566 32.379 31.823 -0.017 0.000 1.012 55 V HN 0.815 nan 8.190 nan 0.000 0.452 56 D N 2.398 122.821 120.400 0.038 0.000 10.737 56 D HA -0.141 4.499 4.640 -0.001 0.000 0.342 56 D C 0.438 176.793 176.300 0.092 0.000 3.138 56 D CA 1.020 55.030 54.000 0.016 0.000 2.684 56 D CB 0.001 40.763 40.800 -0.064 0.000 1.221 56 D HN 0.739 nan 8.370 nan 0.000 0.944 57 S N 0.115 115.811 115.700 -0.006 0.000 3.161 57 S HA 0.729 5.199 4.470 -0.001 0.000 0.214 57 S C 0.465 175.068 174.600 0.005 0.000 1.105 57 S CA 0.474 58.660 58.200 -0.024 0.000 1.369 57 S CB 1.651 64.817 63.200 -0.057 0.000 0.959 57 S HN 0.665 nan 8.310 nan 0.000 0.572 58 S N -1.971 113.711 115.700 -0.030 0.000 2.720 58 S HA 0.433 4.903 4.470 -0.001 0.000 0.287 58 S C -0.080 174.518 174.600 -0.002 0.000 1.168 58 S CA -0.693 57.492 58.200 -0.024 0.000 0.832 58 S CB -0.000 63.255 63.200 0.093 0.000 1.166 58 S HN 0.668 nan 8.310 nan 0.000 0.493 59 W N 1.934 123.271 121.300 0.062 0.000 2.290 59 W HA -0.130 4.530 4.660 0.000 0.000 0.311 59 W C 0.876 177.436 176.519 0.069 0.000 1.238 59 W CA 1.761 59.146 57.345 0.067 0.000 1.255 59 W CB -0.307 29.196 29.460 0.071 0.000 1.145 59 W HN 0.803 nan 8.180 nan 0.000 0.506 60 D N -4.324 116.243 120.400 0.279 0.000 2.825 60 D HA 0.061 4.701 4.640 -0.001 0.000 0.327 60 D C 0.409 176.782 176.300 0.122 0.000 1.277 60 D CA -0.530 53.582 54.000 0.187 0.000 0.950 60 D CB 0.086 40.988 40.800 0.169 0.000 1.438 60 D HN -0.293 nan 8.370 nan 0.000 0.526 61 D N -0.360 120.098 120.400 0.096 0.000 2.123 61 D HA -0.086 4.554 4.640 -0.001 0.000 0.200 61 D C 1.511 177.842 176.300 0.051 0.000 0.976 61 D CA 0.962 55.000 54.000 0.063 0.000 0.831 61 D CB 0.188 41.021 40.800 0.055 0.000 0.974 61 D HN 0.345 nan 8.370 nan 0.000 0.469 62 K N 0.589 121.023 120.400 0.056 0.000 2.009 62 K HA -0.113 4.207 4.320 -0.001 0.000 0.210 62 K C 2.415 179.043 176.600 0.048 0.000 1.049 62 K CA 0.775 57.089 56.287 0.044 0.000 0.929 62 K CB -0.261 32.264 32.500 0.043 0.000 0.714 62 K HN 0.141 nan 8.250 nan 0.000 0.440 63 L N 0.509 121.777 121.223 0.074 0.000 2.056 63 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 63 L C 2.498 179.400 176.870 0.053 0.000 1.078 63 L CA 1.227 56.119 54.840 0.086 0.000 0.749 63 L CB -0.671 41.484 42.059 0.159 0.000 0.901 63 L HN 0.208 nan 8.230 nan 0.000 0.433 64 T N -0.646 113.935 114.554 0.044 0.000 2.777 64 T HA -0.221 4.128 4.350 -0.001 0.000 0.266 64 T C 1.939 176.628 174.700 -0.019 0.000 1.040 64 T CA 1.419 63.517 62.100 -0.002 0.000 1.141 64 T CB -0.060 68.808 68.868 0.001 0.000 0.868 64 T HN 0.237 nan 8.240 nan 0.000 0.444 65 K N 0.902 121.302 120.400 -0.001 0.000 2.057 65 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 65 K C 2.343 178.936 176.600 -0.012 0.000 1.050 65 K CA 1.379 57.661 56.287 -0.007 0.000 0.935 65 K CB -0.036 32.465 32.500 0.003 0.000 0.715 65 K HN 0.378 nan 8.250 nan 0.000 0.439 66 E N 0.465 120.664 120.200 -0.002 0.000 2.072 66 E HA -0.205 4.145 4.350 -0.001 0.000 0.191 66 E C 2.080 178.670 176.600 -0.017 0.000 0.985 66 E CA 0.961 57.358 56.400 -0.004 0.000 0.801 66 E CB -0.077 29.630 29.700 0.011 0.000 0.750 66 E HN 0.275 nan 8.360 nan 0.000 0.452 67 L N 1.062 122.270 121.223 -0.025 0.000 2.012 67 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 67 L C 2.129 178.951 176.870 -0.078 0.000 1.073 67 L CA 1.711 56.515 54.840 -0.059 0.000 0.748 67 L CB -0.378 41.615 42.059 -0.110 0.000 0.891 67 L HN 0.238 nan 8.230 nan 0.000 0.431 68 I N -0.401 120.123 120.570 -0.076 0.000 2.208 68 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 68 I C 2.424 178.513 176.117 -0.047 0.000 1.097 68 I CA 1.696 62.955 61.300 -0.068 0.000 1.363 68 I CB -0.431 37.534 38.000 -0.057 0.000 1.051 68 I HN 0.385 nan 8.210 nan 0.000 0.413 69 E N 0.315 120.492 120.200 -0.038 0.000 2.150 69 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 69 E C 2.294 178.868 176.600 -0.043 0.000 0.985 69 E CA 1.140 57.520 56.400 -0.034 0.000 0.814 69 E CB -0.064 29.621 29.700 -0.026 0.000 0.752 69 E HN 0.474 nan 8.360 nan 0.000 0.466 70 M N 0.422 119.994 119.600 -0.047 0.000 2.067 70 M HA -0.169 4.311 4.480 -0.001 0.000 0.260 70 M C 2.643 178.889 176.300 -0.090 0.000 1.069 70 M CA 1.503 56.764 55.300 -0.063 0.000 1.117 70 M CB -0.321 32.250 32.600 -0.049 0.000 1.334 70 M HN 0.160 nan 8.290 nan 0.000 0.407 71 V N -1.922 117.959 119.914 -0.054 0.000 2.427 71 V HA -0.189 3.931 4.120 -0.001 0.000 0.248 71 V C 1.633 177.763 176.094 0.059 0.000 1.051 71 V CA 1.790 64.102 62.300 0.018 0.000 1.048 71 V CB -1.161 30.708 31.823 0.075 0.000 0.666 71 V HN 0.471 nan 8.190 nan 0.000 0.456 72 E N 0.662 120.865 120.200 0.006 0.000 2.153 72 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 72 E C 2.213 178.796 176.600 -0.028 0.000 0.988 72 E CA 1.463 57.867 56.400 0.006 0.000 0.811 72 E CB -0.158 29.534 29.700 -0.012 0.000 0.746 72 E HN 0.719 nan 8.360 nan 0.000 0.466 73 K N 1.341 121.700 120.400 -0.069 0.000 2.062 73 K HA -0.196 4.123 4.320 -0.001 0.000 0.205 73 K C 2.163 178.663 176.600 -0.167 0.000 1.051 73 K CA 1.274 57.503 56.287 -0.096 0.000 0.941 73 K CB 0.098 32.544 32.500 -0.090 0.000 0.719 73 K HN -0.173 nan 8.250 nan 0.000 0.440 74 K N 0.583 120.810 120.400 -0.290 0.000 1.985 74 K HA -0.123 4.197 4.320 -0.001 0.000 0.210 74 K C 1.531 177.761 176.600 -0.617 0.000 1.047 74 K CA 1.828 57.781 56.287 -0.557 0.000 0.932 74 K CB -0.458 31.477 32.500 -0.942 0.000 0.716 74 K HN 0.154 nan 8.250 nan 0.000 0.439 75 F N 1.361 121.199 119.950 -0.187 0.000 2.797 75 F HA 0.215 4.741 4.527 -0.001 0.000 0.302 75 F C 0.190 175.935 175.800 -0.092 0.000 1.130 75 F CA 0.141 58.050 58.000 -0.150 0.000 1.387 75 F CB -0.080 38.810 39.000 -0.183 0.000 1.107 75 F HN 0.044 nan 8.300 nan 0.000 0.577 76 Q N 1.367 121.178 119.800 0.019 0.000 2.451 76 Q HA -0.238 4.101 4.340 -0.001 0.000 0.305 76 Q C -0.340 175.679 176.000 0.032 0.000 1.345 76 Q CA 1.064 56.873 55.803 0.010 0.000 0.854 76 Q CB -1.715 27.021 28.738 -0.003 0.000 1.162 76 Q HN 0.749 nan 8.270 nan 0.000 0.440 77 K N -2.333 118.092 120.400 0.041 0.000 2.607 77 K HA 0.695 5.014 4.320 -0.001 0.000 0.287 77 K C -0.822 175.784 176.600 0.010 0.000 0.996 77 K CA -1.220 55.081 56.287 0.024 0.000 0.876 77 K CB 1.368 33.882 32.500 0.024 0.000 1.496 77 K HN -0.100 nan 8.250 nan 0.000 0.415 78 R N 0.702 121.200 120.500 -0.003 0.000 2.441 78 R HA 0.289 4.629 4.340 -0.001 0.000 0.284 78 R C -0.738 175.544 176.300 -0.030 0.000 1.070 78 R CA -0.430 55.663 56.100 -0.012 0.000 1.047 78 R CB 1.338 31.633 30.300 -0.008 0.000 1.016 78 R HN 0.470 nan 8.270 nan 0.000 0.477 79 V N 3.937 123.828 119.914 -0.038 0.000 2.439 79 V HA 0.067 4.186 4.120 -0.001 0.000 0.271 79 V C 1.207 177.276 176.094 -0.042 0.000 1.040 79 V CA 0.671 62.935 62.300 -0.060 0.000 1.002 79 V CB 0.934 32.717 31.823 -0.067 0.000 1.000 79 V HN 1.104 nan 8.190 nan 0.000 0.477 80 T N 0.698 115.226 114.554 -0.043 0.000 3.038 80 T HA 0.216 4.566 4.350 -0.001 0.000 0.244 80 T C 0.204 174.918 174.700 0.024 0.000 1.016 80 T CA -0.012 62.087 62.100 -0.002 0.000 1.098 80 T CB 0.275 69.160 68.868 0.028 0.000 0.954 80 T HN 0.593 nan 8.240 nan 0.000 0.469 81 D N -0.054 120.346 120.400 -0.001 0.000 2.671 81 D HA 0.688 5.328 4.640 -0.001 0.000 0.232 81 D C -1.601 174.712 176.300 0.020 0.000 1.114 81 D CA -0.551 53.503 54.000 0.090 0.000 0.858 81 D CB 2.884 43.810 40.800 0.210 0.000 1.544 81 D HN 0.080 nan 8.370 nan 0.000 0.471 82 V N 1.823 121.809 119.914 0.119 0.000 2.686 82 V HA 0.419 4.539 4.120 -0.001 0.000 0.306 82 V C -0.694 175.484 176.094 0.140 0.000 1.065 82 V CA -0.698 61.636 62.300 0.057 0.000 0.894 82 V CB 1.887 33.712 31.823 0.003 0.000 1.004 82 V HN 0.501 nan 8.190 nan 0.000 0.424 83 I N 5.387 126.008 120.570 0.085 0.000 2.312 83 I HA 0.405 4.575 4.170 -0.001 0.000 0.290 83 I C -0.614 175.530 176.117 0.044 0.000 1.008 83 I CA -0.513 60.847 61.300 0.100 0.000 1.226 83 I CB 1.379 39.423 38.000 0.073 0.000 1.371 83 I HN 0.342 nan 8.210 nan 0.000 0.468 84 I N 6.061 126.651 120.570 0.034 0.000 2.312 84 I HA 0.078 4.248 4.170 -0.001 0.000 0.291 84 I C 1.605 177.716 176.117 -0.011 0.000 1.031 84 I CA -0.036 61.249 61.300 -0.025 0.000 1.293 84 I CB 1.076 39.044 38.000 -0.054 0.000 1.403 84 I HN 0.647 nan 8.210 nan 0.000 0.484 85 T N 2.632 117.172 114.554 -0.023 0.000 3.023 85 T HA 0.008 4.358 4.350 -0.001 0.000 0.266 85 T C 0.573 175.341 174.700 0.113 0.000 1.093 85 T CA 0.828 62.953 62.100 0.043 0.000 1.129 85 T CB -0.097 68.808 68.868 0.061 0.000 0.899 85 T HN 0.764 nan 8.240 nan 0.000 0.491 86 H N -2.089 116.937 119.070 -0.073 0.000 3.005 86 H HA 0.504 5.060 4.556 -0.001 0.000 0.311 86 H C -0.950 174.300 175.328 -0.130 0.000 1.366 86 H CA -0.503 55.481 56.048 -0.107 0.000 1.210 86 H CB 1.103 30.790 29.762 -0.125 0.000 1.894 86 H HN 0.044 nan 8.280 nan 0.000 0.520 87 A N 2.149 124.938 122.820 -0.052 0.000 2.604 87 A HA 0.149 4.468 4.320 -0.001 0.000 0.248 87 A C -0.250 177.349 177.584 0.025 0.000 1.466 87 A CA -0.022 51.968 52.037 -0.079 0.000 1.222 87 A CB -1.499 17.509 19.000 0.015 0.000 0.945 87 A HN 0.621 nan 8.150 nan 0.000 0.600 88 H N -1.891 117.068 119.070 -0.185 0.000 2.573 88 H HA 0.461 5.016 4.556 -0.001 0.000 0.351 88 H C 1.482 176.679 175.328 -0.218 0.000 1.163 88 H CA -0.619 55.388 56.048 -0.068 0.000 1.205 88 H CB 1.863 31.701 29.762 0.126 0.000 1.605 88 H HN 0.301 nan 8.280 nan 0.000 0.525 89 A N 1.522 124.399 122.820 0.095 0.000 1.940 89 A HA -0.285 4.035 4.320 -0.001 0.000 0.221 89 A C 1.834 179.368 177.584 -0.083 0.000 1.190 89 A CA 2.296 54.383 52.037 0.084 0.000 0.647 89 A CB -0.554 18.637 19.000 0.319 0.000 0.821 89 A HN 0.914 nan 8.150 nan 0.000 0.457 90 D N -1.519 118.717 120.400 -0.273 0.000 2.348 90 D HA -0.126 4.513 4.640 -0.001 0.000 0.216 90 D C 1.695 177.688 176.300 -0.510 0.000 0.970 90 D CA 0.775 54.315 54.000 -0.766 0.000 0.889 90 D CB -0.263 39.783 40.800 -1.256 0.000 0.912 90 D HN 0.424 nan 8.370 nan 0.000 0.524 91 R N -0.043 120.220 120.500 -0.395 0.000 2.164 91 R HA 0.323 4.662 4.340 -0.001 0.000 0.198 91 R C 1.978 178.109 176.300 -0.282 0.000 1.028 91 R CA -0.015 55.869 56.100 -0.360 0.000 1.083 91 R CB 0.009 29.994 30.300 -0.524 0.000 1.026 91 R HN 0.228 nan 8.270 nan 0.000 0.514 92 I N 0.990 121.354 120.570 -0.343 0.000 4.025 92 I HA 0.155 4.324 4.170 -0.001 0.000 0.336 92 I C 1.255 177.157 176.117 -0.359 0.000 1.390 92 I CA 0.029 61.110 61.300 -0.365 0.000 1.099 92 I CB 0.304 38.007 38.000 -0.495 0.000 1.049 92 I HN 0.138 nan 8.210 nan 0.000 0.394 93 G N 0.630 109.298 108.800 -0.221 0.000 2.485 93 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.221 93 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.221 93 G C 1.263 176.197 174.900 0.057 0.000 1.115 93 G CA 0.761 45.862 45.100 0.002 0.000 0.751 93 G HN 0.521 nan 8.290 nan 0.000 0.567 94 G N -0.123 108.676 108.800 -0.001 0.000 3.820 94 G HA2 0.322 4.282 3.960 -0.001 0.000 0.293 94 G HA3 0.322 4.282 3.960 -0.001 0.000 0.293 94 G C 1.005 175.905 174.900 0.001 0.000 1.152 94 G CA -0.172 44.939 45.100 0.017 0.000 0.921 94 G HN 0.250 nan 8.290 nan 0.000 0.544 95 I N 0.110 120.681 120.570 0.001 0.000 2.315 95 I HA 0.015 4.184 4.170 -0.001 0.000 0.248 95 I C 2.429 178.558 176.117 0.020 0.000 1.117 95 I CA 1.462 62.762 61.300 -0.001 0.000 1.404 95 I CB 0.053 38.055 38.000 0.002 0.000 1.071 95 I HN 0.118 nan 8.210 nan 0.000 0.419 96 K N -0.445 119.982 120.400 0.046 0.000 2.032 96 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 96 K C 2.020 178.632 176.600 0.020 0.000 1.048 96 K CA 2.245 58.555 56.287 0.039 0.000 0.927 96 K CB -0.328 32.202 32.500 0.051 0.000 0.712 96 K HN 0.383 nan 8.250 nan 0.000 0.441 97 T N 2.005 116.570 114.554 0.018 0.000 2.652 97 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 97 T C 1.823 176.520 174.700 -0.005 0.000 1.039 97 T CA 1.482 63.585 62.100 0.006 0.000 1.153 97 T CB -0.317 68.553 68.868 0.004 0.000 0.863 97 T HN 0.129 nan 8.240 nan 0.000 0.428 98 L N 0.565 121.780 121.223 -0.012 0.000 1.997 98 L HA -0.233 4.106 4.340 -0.001 0.000 0.216 98 L C 2.719 179.578 176.870 -0.020 0.000 1.074 98 L CA 1.760 56.587 54.840 -0.022 0.000 0.763 98 L CB -0.626 41.414 42.059 -0.031 0.000 0.890 98 L HN 0.268 nan 8.230 nan 0.000 0.434 99 K N -0.054 120.338 120.400 -0.014 0.000 2.026 99 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 99 K C 2.031 178.626 176.600 -0.008 0.000 1.048 99 K CA 1.555 57.835 56.287 -0.012 0.000 0.929 99 K CB -0.183 32.314 32.500 -0.006 0.000 0.713 99 K HN 0.363 nan 8.250 nan 0.000 0.439 100 E N 0.531 120.729 120.200 -0.003 0.000 2.118 100 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 100 E C 1.858 178.455 176.600 -0.005 0.000 0.992 100 E CA 1.071 57.470 56.400 -0.002 0.000 0.804 100 E CB 0.037 29.739 29.700 0.002 0.000 0.741 100 E HN 0.234 nan 8.360 nan 0.000 0.458 101 R N -0.681 119.814 120.500 -0.008 0.000 2.299 101 R HA 0.048 4.388 4.340 -0.001 0.000 0.197 101 R C 1.187 177.480 176.300 -0.011 0.000 0.971 101 R CA 0.528 56.622 56.100 -0.010 0.000 1.030 101 R CB 0.355 30.647 30.300 -0.014 0.000 0.932 101 R HN 0.244 nan 8.270 nan 0.000 0.477 102 G N 1.569 110.362 108.800 -0.012 0.000 2.143 102 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.248 102 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.248 102 G C 0.170 175.060 174.900 -0.017 0.000 0.991 102 G CA -0.169 44.923 45.100 -0.013 0.000 0.689 102 G HN 0.239 nan 8.290 nan 0.000 0.522 103 I N 0.964 121.520 120.570 -0.023 0.000 2.474 103 I HA 0.226 4.395 4.170 -0.001 0.000 0.287 103 I C 0.611 176.697 176.117 -0.052 0.000 1.048 103 I CA -0.544 60.739 61.300 -0.028 0.000 1.383 103 I CB 0.797 38.779 38.000 -0.031 0.000 1.412 103 I HN -0.139 nan 8.210 nan 0.000 0.531 104 K N 5.855 126.216 120.400 -0.065 0.000 2.349 104 K HA 0.340 4.660 4.320 -0.001 0.000 0.289 104 K C -0.277 176.180 176.600 -0.239 0.000 1.064 104 K CA -0.174 56.003 56.287 -0.183 0.000 0.947 104 K CB 1.077 33.441 32.500 -0.228 0.000 1.007 104 K HN 0.656 nan 8.250 nan 0.000 0.478 105 A N 5.870 128.558 122.820 -0.221 0.000 2.736 105 A HA 0.183 4.503 4.320 -0.001 0.000 0.335 105 A C -0.223 177.271 177.584 -0.151 0.000 1.446 105 A CA -0.666 51.290 52.037 -0.134 0.000 1.028 105 A CB -0.214 18.740 19.000 -0.077 0.000 1.154 105 A HN 0.603 nan 8.150 nan 0.000 0.507 106 H N 1.550 120.633 119.070 0.021 0.000 2.732 106 H HA 0.437 4.992 4.556 -0.001 0.000 0.351 106 H C 0.543 175.880 175.328 0.014 0.000 1.090 106 H CA 1.229 57.297 56.048 0.033 0.000 1.431 106 H CB 1.136 30.941 29.762 0.071 0.000 1.447 106 H HN 0.813 nan 8.280 nan 0.000 0.582 107 S N 0.770 116.545 115.700 0.125 0.000 2.627 107 S HA 0.209 4.678 4.470 -0.001 0.000 0.268 107 S C -0.221 174.400 174.600 0.035 0.000 1.130 107 S CA -0.779 57.455 58.200 0.058 0.000 0.819 107 S CB 1.075 64.282 63.200 0.012 0.000 1.100 107 S HN 0.712 nan 8.310 nan 0.000 0.465 108 T N -0.730 113.822 114.554 -0.002 0.000 2.788 108 T HA 0.674 5.024 4.350 -0.001 0.000 0.287 108 T C 1.690 176.362 174.700 -0.047 0.000 1.007 108 T CA -0.199 61.878 62.100 -0.038 0.000 1.005 108 T CB 0.515 69.320 68.868 -0.106 0.000 1.012 108 T HN 1.546 nan 8.240 nan 0.000 0.530 109 A N 0.578 123.363 122.820 -0.059 0.000 1.933 109 A HA 0.024 4.343 4.320 -0.001 0.000 0.218 109 A C 2.143 179.690 177.584 -0.062 0.000 1.175 109 A CA 1.445 53.452 52.037 -0.050 0.000 0.628 109 A CB -1.000 17.970 19.000 -0.050 0.000 0.814 109 A HN 0.809 nan 8.150 nan 0.000 0.444 110 L N -0.222 120.941 121.223 -0.101 0.000 2.046 110 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 110 L C 2.402 179.230 176.870 -0.070 0.000 1.077 110 L CA 2.814 57.591 54.840 -0.104 0.000 0.747 110 L CB -1.167 40.784 42.059 -0.180 0.000 0.896 110 L HN 0.348 nan 8.230 nan 0.000 0.432 111 T N -0.030 114.481 114.554 -0.071 0.000 2.788 111 T HA -0.145 4.204 4.350 -0.001 0.000 0.268 111 T C 1.917 176.605 174.700 -0.021 0.000 1.044 111 T CA 1.285 63.361 62.100 -0.040 0.000 1.139 111 T CB -0.511 68.335 68.868 -0.036 0.000 0.867 111 T HN 0.541 nan 8.240 nan 0.000 0.454 112 A N 2.301 125.108 122.820 -0.021 0.000 1.865 112 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 112 A C 2.248 179.837 177.584 0.007 0.000 1.191 112 A CA 1.977 54.010 52.037 -0.007 0.000 0.623 112 A CB -0.626 18.367 19.000 -0.011 0.000 0.826 112 A HN 0.777 nan 8.150 nan 0.000 0.444 113 E N -0.022 120.177 120.200 -0.001 0.000 2.106 113 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 113 E C 1.883 178.499 176.600 0.026 0.000 0.984 113 E CA 1.161 57.566 56.400 0.008 0.000 0.806 113 E CB -0.505 29.192 29.700 -0.005 0.000 0.750 113 E HN 0.571 nan 8.360 nan 0.000 0.458 114 L N 0.867 122.105 121.223 0.025 0.000 2.141 114 L HA -0.077 4.263 4.340 -0.001 0.000 0.209 114 L C 2.752 179.681 176.870 0.098 0.000 1.094 114 L CA 0.849 55.719 54.840 0.051 0.000 0.763 114 L CB -0.471 41.609 42.059 0.035 0.000 0.908 114 L HN 0.266 nan 8.230 nan 0.000 0.437 115 A N 0.319 123.194 122.820 0.092 0.000 1.877 115 A HA -0.243 4.077 4.320 -0.001 0.000 0.216 115 A C 2.301 180.003 177.584 0.196 0.000 1.186 115 A CA 1.884 54.019 52.037 0.163 0.000 0.620 115 A CB -0.358 18.692 19.000 0.084 0.000 0.822 115 A HN 0.194 nan 8.150 nan 0.000 0.443 116 K N 0.286 120.751 120.400 0.108 0.000 2.283 116 K HA -0.058 4.262 4.320 -0.001 0.000 0.202 116 K C 1.885 178.522 176.600 0.061 0.000 1.048 116 K CA 1.692 58.026 56.287 0.078 0.000 0.948 116 K CB -0.186 32.342 32.500 0.047 0.000 0.742 116 K HN 0.516 nan 8.250 nan 0.000 0.458 117 K N -0.133 120.309 120.400 0.069 0.000 2.044 117 K HA -0.026 4.294 4.320 -0.001 0.000 0.204 117 K C 1.019 177.654 176.600 0.059 0.000 1.049 117 K CA 1.240 57.559 56.287 0.054 0.000 0.945 117 K CB -0.007 32.526 32.500 0.055 0.000 0.724 117 K HN 0.056 nan 8.250 nan 0.000 0.440 118 N N 0.203 118.971 118.700 0.113 0.000 2.571 118 N HA -0.000 4.739 4.740 -0.001 0.000 0.189 118 N C 0.264 175.741 175.510 -0.056 0.000 1.154 118 N CA 1.140 54.259 53.050 0.116 0.000 0.907 118 N CB 0.545 39.221 38.487 0.315 0.000 0.977 118 N HN 0.490 nan 8.380 nan 0.000 0.449 119 G N -0.523 108.245 108.800 -0.054 0.000 2.203 119 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.231 119 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.231 119 G C -0.630 174.094 174.900 -0.293 0.000 1.058 119 G CA -0.234 44.765 45.100 -0.169 0.000 0.781 119 G HN 0.303 nan 8.290 nan 0.000 0.496 120 Y N -0.467 119.848 120.300 0.025 0.000 2.630 120 Y HA 0.615 5.165 4.550 -0.001 0.000 0.337 120 Y C 0.824 176.732 175.900 0.013 0.000 1.051 120 Y CA -1.119 56.994 58.100 0.021 0.000 1.121 120 Y CB 1.011 39.486 38.460 0.025 0.000 1.299 120 Y HN 0.182 nan 8.280 nan 0.000 0.498 121 E N 0.970 121.297 120.200 0.211 0.000 2.338 121 E HA 0.046 4.396 4.350 -0.001 0.000 0.272 121 E C -0.757 175.894 176.600 0.084 0.000 1.029 121 E CA -0.385 56.078 56.400 0.106 0.000 0.872 121 E CB 0.761 30.505 29.700 0.075 0.000 1.015 121 E HN 0.446 nan 8.360 nan 0.000 0.417 122 E N 4.380 124.611 120.200 0.052 0.000 2.328 122 E HA 0.059 4.408 4.350 -0.001 0.000 0.265 122 E C -2.191 174.413 176.600 0.007 0.000 1.057 122 E CA -1.601 54.817 56.400 0.031 0.000 0.916 122 E CB 0.519 30.232 29.700 0.022 0.000 0.993 122 E HN 0.141 nan 8.360 nan 0.000 0.446 123 P HA -0.003 nan 4.420 nan 0.000 0.277 123 P C 0.675 177.959 177.300 -0.026 0.000 1.276 123 P CA -0.307 62.778 63.100 -0.025 0.000 0.788 123 P CB 0.584 32.268 31.700 -0.027 0.000 1.114 124 L N -0.465 120.731 121.223 -0.045 0.000 2.083 124 L HA -0.076 4.264 4.340 -0.001 0.000 0.209 124 L C 1.561 178.425 176.870 -0.011 0.000 1.083 124 L CA 1.479 56.295 54.840 -0.040 0.000 0.752 124 L CB -1.374 40.638 42.059 -0.078 0.000 0.899 124 L HN 0.738 nan 8.230 nan 0.000 0.433 125 G N 0.756 109.555 108.800 -0.001 0.000 2.273 125 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.280 125 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.280 125 G C 0.469 175.377 174.900 0.014 0.000 1.047 125 G CA 0.637 45.737 45.100 0.001 0.000 0.869 125 G HN 0.646 nan 8.290 nan 0.000 0.502 126 D N -0.943 119.483 120.400 0.043 0.000 2.355 126 D HA 0.044 4.684 4.640 -0.001 0.000 0.206 126 D C 1.406 177.747 176.300 0.067 0.000 1.010 126 D CA -0.121 53.917 54.000 0.063 0.000 0.875 126 D CB 0.102 40.966 40.800 0.108 0.000 0.966 126 D HN 0.505 nan 8.370 nan 0.000 0.512 127 L N 1.289 122.556 121.223 0.074 0.000 2.439 127 L HA 0.149 4.488 4.340 -0.001 0.000 0.269 127 L C 0.763 177.650 176.870 0.028 0.000 1.179 127 L CA -0.214 54.662 54.840 0.061 0.000 0.828 127 L CB 0.794 42.897 42.059 0.073 0.000 1.106 127 L HN -0.090 nan 8.230 nan 0.000 0.467 128 Q N 0.592 120.414 119.800 0.036 0.000 2.385 128 Q HA 0.294 4.633 4.340 -0.001 0.000 0.262 128 Q C 1.045 177.075 176.000 0.049 0.000 1.050 128 Q CA -0.603 55.214 55.803 0.024 0.000 0.903 128 Q CB 1.035 29.792 28.738 0.032 0.000 1.325 128 Q HN 0.590 nan 8.270 nan 0.000 0.485 129 T N -0.307 114.278 114.554 0.051 0.000 2.721 129 T HA -0.068 4.282 4.350 -0.001 0.000 0.268 129 T C 0.636 175.455 174.700 0.197 0.000 1.038 129 T CA 1.150 63.319 62.100 0.115 0.000 1.145 129 T CB 0.069 69.014 68.868 0.127 0.000 0.858 129 T HN 0.265 nan 8.240 nan 0.000 0.459 130 V N 1.399 121.423 119.914 0.182 0.000 2.482 130 V HA 0.427 4.547 4.120 -0.001 0.000 0.295 130 V C -0.536 175.642 176.094 0.139 0.000 1.026 130 V CA -0.743 61.691 62.300 0.223 0.000 0.856 130 V CB 2.031 33.972 31.823 0.196 0.000 1.001 130 V HN 0.121 nan 8.190 nan 0.000 0.424 131 T N 4.541 119.180 114.554 0.141 0.000 2.881 131 T HA 0.486 4.836 4.350 -0.001 0.000 0.290 131 T C -0.621 174.131 174.700 0.085 0.000 1.000 131 T CA -0.666 61.487 62.100 0.088 0.000 0.978 131 T CB 1.272 70.182 68.868 0.070 0.000 0.997 131 T HN 0.576 nan 8.240 nan 0.000 0.443 132 N N 3.188 121.915 118.700 0.045 0.000 2.407 132 N HA 0.532 5.271 4.740 -0.001 0.000 0.277 132 N C -1.321 174.163 175.510 -0.044 0.000 0.995 132 N CA -0.473 52.597 53.050 0.034 0.000 0.903 132 N CB 2.261 40.773 38.487 0.041 0.000 1.218 132 N HN 0.416 nan 8.380 nan 0.000 0.487 133 L N 1.539 122.713 121.223 -0.080 0.000 2.385 133 L HA 0.447 4.786 4.340 -0.001 0.000 0.273 133 L C 0.046 176.736 176.870 -0.301 0.000 0.990 133 L CA -0.623 54.043 54.840 -0.290 0.000 0.821 133 L CB 2.410 44.205 42.059 -0.440 0.000 1.279 133 L HN 0.251 nan 8.230 nan 0.000 0.412 134 K N 3.374 123.558 120.400 -0.359 0.000 2.389 134 K HA 0.430 4.749 4.320 -0.001 0.000 0.261 134 K C -1.382 175.050 176.600 -0.280 0.000 1.014 134 K CA -0.501 55.666 56.287 -0.201 0.000 0.920 134 K CB 0.608 33.048 32.500 -0.100 0.000 1.149 134 K HN 0.343 nan 8.250 nan 0.000 0.444 135 F N 3.973 123.915 119.950 -0.013 0.000 2.384 135 F HA 0.250 4.776 4.527 -0.001 0.000 0.359 135 F C 1.324 177.120 175.800 -0.007 0.000 1.143 135 F CA 0.491 58.483 58.000 -0.013 0.000 1.216 135 F CB 0.821 39.807 39.000 -0.023 0.000 1.512 135 F HN 0.982 nan 8.300 nan 0.000 0.573 136 G N 3.022 111.889 108.800 0.111 0.000 2.609 136 G HA2 -0.461 3.498 3.960 -0.001 0.000 0.288 136 G HA3 -0.461 3.498 3.960 -0.001 0.000 0.288 136 G C 0.910 175.843 174.900 0.055 0.000 1.211 136 G CA 0.714 45.859 45.100 0.075 0.000 0.963 136 G HN 0.560 nan 8.290 nan 0.000 0.541 137 N N -0.275 118.461 118.700 0.062 0.000 2.282 137 N HA 0.290 5.029 4.740 -0.001 0.000 0.185 137 N C 1.049 176.596 175.510 0.061 0.000 1.099 137 N CA 0.710 53.786 53.050 0.044 0.000 0.878 137 N CB 0.063 38.570 38.487 0.033 0.000 0.993 137 N HN 0.518 nan 8.380 nan 0.000 0.481 138 M N 1.786 121.450 119.600 0.107 0.000 2.220 138 M HA 0.177 4.657 4.480 -0.001 0.000 0.343 138 M C -0.903 175.489 176.300 0.154 0.000 1.470 138 M CA 0.070 55.456 55.300 0.143 0.000 1.161 138 M CB 0.165 32.854 32.600 0.149 0.000 1.737 138 M HN -0.134 nan 8.290 nan 0.000 0.464 139 K N 3.830 124.292 120.400 0.105 0.000 2.227 139 K HA 0.580 4.899 4.320 -0.001 0.000 0.280 139 K C -1.256 175.408 176.600 0.107 0.000 1.041 139 K CA -0.570 55.766 56.287 0.081 0.000 0.905 139 K CB 1.156 33.678 32.500 0.036 0.000 1.068 139 K HN 0.482 nan 8.250 nan 0.000 0.470 140 V N 2.830 122.825 119.914 0.136 0.000 2.577 140 V HA 0.239 4.358 4.120 -0.001 0.000 0.303 140 V C -0.608 175.579 176.094 0.154 0.000 1.042 140 V CA -0.818 61.576 62.300 0.158 0.000 0.872 140 V CB 1.648 33.629 31.823 0.265 0.000 0.998 140 V HN 0.781 nan 8.190 nan 0.000 0.423 141 E N 3.021 123.339 120.200 0.197 0.000 2.187 141 E HA 0.631 4.981 4.350 -0.001 0.000 0.268 141 E C -0.542 176.217 176.600 0.265 0.000 0.896 141 E CA -0.483 56.063 56.400 0.242 0.000 0.766 141 E CB 1.848 31.752 29.700 0.340 0.000 1.142 141 E HN 0.810 nan 8.360 nan 0.000 0.408 142 T N 1.513 116.209 114.554 0.236 0.000 2.824 142 T HA 0.571 4.920 4.350 -0.001 0.000 0.280 142 T C -0.767 174.142 174.700 0.348 0.000 0.995 142 T CA -0.733 61.516 62.100 0.248 0.000 1.009 142 T CB 0.797 69.766 68.868 0.169 0.000 0.955 142 T HN 0.348 nan 8.240 nan 0.000 0.452 143 F N 3.703 123.755 119.950 0.171 0.000 2.557 143 F HA 0.520 5.047 4.527 -0.001 0.000 0.316 143 F C -1.765 174.123 175.800 0.147 0.000 1.141 143 F CA -2.143 55.949 58.000 0.152 0.000 0.922 143 F CB 1.607 40.712 39.000 0.176 0.000 1.194 143 F HN 0.779 nan 8.300 nan 0.000 0.443 144 Y N 9.618 129.604 120.300 -0.523 0.000 2.477 144 Y HA 0.452 5.001 4.550 -0.001 0.000 0.349 144 Y C -1.911 173.360 175.900 -1.049 0.000 0.977 144 Y CA -2.791 54.972 58.100 -0.561 0.000 1.214 144 Y CB 1.043 39.324 38.460 -0.298 0.000 1.124 144 Y HN 0.459 nan 8.280 nan 0.000 0.521 145 P HA 0.256 nan 4.420 nan 0.000 0.251 145 P C 0.189 176.938 177.300 -0.920 0.000 1.223 145 P CA 1.167 63.599 63.100 -1.113 0.000 0.796 145 P CB 0.658 32.024 31.700 -0.557 0.000 1.068 146 G N 0.252 108.135 108.800 -1.528 0.000 2.384 146 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.668 146 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.668 146 G C -1.348 173.189 174.900 -0.605 0.000 1.280 146 G CA -1.003 43.499 45.100 -0.997 0.000 0.992 146 G HN 0.079 nan 8.290 nan 0.000 0.512 147 K N 0.134 120.352 120.400 -0.304 0.000 2.295 147 K HA 0.535 4.854 4.320 -0.001 0.000 0.270 147 K C 0.981 177.446 176.600 -0.225 0.000 1.011 147 K CA 0.480 56.609 56.287 -0.263 0.000 0.953 147 K CB 1.318 33.529 32.500 -0.483 0.000 0.956 147 K HN 1.120 nan 8.250 nan 0.000 0.477 148 G N 0.320 108.939 108.800 -0.303 0.000 3.554 148 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.168 148 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.168 148 G C 0.556 174.918 174.900 -0.896 0.000 1.271 148 G CA -0.143 44.563 45.100 -0.657 0.000 1.339 148 G HN 0.721 nan 8.290 nan 0.000 0.731 149 H N 1.266 119.440 119.070 -1.494 0.000 2.390 149 H HA 0.093 4.648 4.556 -0.001 0.000 0.298 149 H C 1.198 176.227 175.328 -0.499 0.000 1.106 149 H CA 2.596 57.975 56.048 -1.115 0.000 1.297 149 H CB -0.088 29.162 29.762 -0.853 0.000 1.375 149 H HN 0.598 nan 8.280 nan 0.000 0.509 150 T N -3.308 110.950 114.554 -0.492 0.000 2.787 150 T HA 0.167 4.516 4.350 -0.001 0.000 0.297 150 T C 0.810 175.457 174.700 -0.088 0.000 1.221 150 T CA -0.343 61.578 62.100 -0.298 0.000 1.006 150 T CB 1.547 70.147 68.868 -0.446 0.000 1.328 150 T HN 0.426 nan 8.240 nan 0.000 0.509 151 E N 0.281 120.495 120.200 0.023 0.000 2.358 151 E HA -0.075 4.274 4.350 -0.001 0.000 0.195 151 E C 0.802 177.367 176.600 -0.058 0.000 1.010 151 E CA 1.069 57.391 56.400 -0.131 0.000 0.856 151 E CB -0.120 29.475 29.700 -0.176 0.000 0.795 151 E HN 0.713 nan 8.360 nan 0.000 0.504 152 D N 1.398 121.764 120.400 -0.058 0.000 2.379 152 D HA -0.112 4.527 4.640 -0.001 0.000 0.208 152 D C 0.047 176.370 176.300 0.038 0.000 1.065 152 D CA -0.357 53.600 54.000 -0.071 0.000 0.848 152 D CB -0.839 39.905 40.800 -0.094 0.000 0.949 152 D HN 0.335 nan 8.370 nan 0.000 0.509 153 N N 1.671 120.381 118.700 0.015 0.000 2.292 153 N HA 0.004 4.743 4.740 -0.001 0.000 0.258 153 N C 0.374 175.939 175.510 0.092 0.000 1.261 153 N CA 0.091 53.142 53.050 0.002 0.000 0.845 153 N CB 0.583 38.968 38.487 -0.171 0.000 1.064 153 N HN 0.326 nan 8.380 nan 0.000 0.471 154 I N -1.883 118.738 120.570 0.085 0.000 3.002 154 I HA 0.676 4.845 4.170 -0.001 0.000 0.310 154 I C -0.295 175.872 176.117 0.083 0.000 1.087 154 I CA -1.413 59.941 61.300 0.090 0.000 1.017 154 I CB 1.949 40.021 38.000 0.120 0.000 1.226 154 I HN 0.406 nan 8.210 nan 0.000 0.443 155 V N 1.592 121.581 119.914 0.126 0.000 2.919 155 V HA 0.800 4.919 4.120 -0.001 0.000 0.316 155 V C -0.528 175.694 176.094 0.213 0.000 1.077 155 V CA -0.741 61.661 62.300 0.170 0.000 0.977 155 V CB 1.669 33.631 31.823 0.233 0.000 1.039 155 V HN 0.645 nan 8.190 nan 0.000 0.441 156 V N 2.879 122.898 119.914 0.175 0.000 2.540 156 V HA 0.495 4.615 4.120 -0.001 0.000 0.302 156 V C -0.819 175.393 176.094 0.197 0.000 1.035 156 V CA -0.348 62.057 62.300 0.174 0.000 0.873 156 V CB 1.774 33.656 31.823 0.098 0.000 0.992 156 V HN 1.054 nan 8.190 nan 0.000 0.428 157 W N 6.374 127.640 121.300 -0.057 0.000 2.702 157 W HA 0.633 5.292 4.660 -0.001 0.000 0.331 157 W C -1.890 174.583 176.519 -0.076 0.000 1.049 157 W CA -0.969 56.260 57.345 -0.194 0.000 1.230 157 W CB 1.895 31.070 29.460 -0.474 0.000 1.408 157 W HN 0.432 nan 8.180 nan 0.000 0.492 158 L N 8.953 129.803 121.223 -0.622 0.000 2.321 158 L HA 0.233 4.572 4.340 -0.001 0.000 0.272 158 L C -1.106 175.255 176.870 -0.849 0.000 1.050 158 L CA -1.675 52.883 54.840 -0.468 0.000 0.893 158 L CB 1.239 43.167 42.059 -0.218 0.000 1.272 158 L HN 0.242 nan 8.230 nan 0.000 0.435 159 P HA -0.197 nan 4.420 nan 0.000 0.219 159 P C 0.944 178.096 177.300 -0.248 0.000 1.146 159 P CA 1.261 64.140 63.100 -0.368 0.000 0.808 159 P CB 0.467 32.206 31.700 0.065 0.000 0.779 160 Q N -1.617 118.039 119.800 -0.239 0.000 2.297 160 Q HA -0.098 4.242 4.340 -0.001 0.000 0.204 160 Q C 1.216 176.901 176.000 -0.525 0.000 0.962 160 Q CA 1.189 56.779 55.803 -0.356 0.000 0.879 160 Q CB -0.243 28.232 28.738 -0.438 0.000 0.947 160 Q HN 0.449 nan 8.270 nan 0.000 0.462 161 Y N -1.142 118.991 120.300 -0.280 0.000 2.426 161 Y HA 0.253 4.802 4.550 -0.001 0.000 0.249 161 Y C 0.011 175.704 175.900 -0.344 0.000 1.103 161 Y CA -0.504 57.442 58.100 -0.257 0.000 1.256 161 Y CB 0.433 38.754 38.460 -0.232 0.000 1.208 161 Y HN 0.020 nan 8.280 nan 0.000 0.519 162 N N 1.011 119.429 118.700 -0.470 0.000 2.754 162 N HA -0.195 4.545 4.740 -0.001 0.000 0.248 162 N C -0.890 174.230 175.510 -0.649 0.000 1.093 162 N CA 0.211 52.822 53.050 -0.732 0.000 0.699 162 N CB -1.218 37.199 38.487 -0.116 0.000 1.016 162 N HN 0.254 nan 8.380 nan 0.000 0.552 163 I N 1.261 121.413 120.570 -0.697 0.000 2.359 163 I HA 0.342 4.511 4.170 -0.001 0.000 0.294 163 I C -0.152 175.815 176.117 -0.249 0.000 0.987 163 I CA -0.708 60.392 61.300 -0.332 0.000 1.225 163 I CB 1.485 39.337 38.000 -0.246 0.000 1.366 163 I HN -0.002 nan 8.210 nan 0.000 0.466 164 L N 8.056 129.303 121.223 0.040 0.000 2.325 164 L HA 0.484 4.823 4.340 -0.001 0.000 0.281 164 L C -0.744 176.174 176.870 0.081 0.000 1.004 164 L CA -0.399 54.547 54.840 0.177 0.000 0.823 164 L CB 1.696 43.926 42.059 0.285 0.000 1.236 164 L HN 0.283 nan 8.230 nan 0.000 0.415 165 V N 6.166 126.119 119.914 0.066 0.000 2.320 165 V HA 0.324 4.444 4.120 -0.001 0.000 0.265 165 V C 1.262 177.391 176.094 0.058 0.000 1.048 165 V CA 0.284 62.601 62.300 0.028 0.000 0.865 165 V CB 0.509 32.332 31.823 0.001 0.000 1.043 165 V HN 0.982 nan 8.190 nan 0.000 0.474 166 G N 3.118 111.951 108.800 0.055 0.000 2.464 166 G HA2 0.368 4.328 3.960 -0.001 0.000 0.217 166 G HA3 0.368 4.328 3.960 -0.001 0.000 0.217 166 G C 0.930 175.852 174.900 0.035 0.000 1.138 166 G CA 0.743 45.886 45.100 0.072 0.000 0.793 166 G HN 1.290 nan 8.290 nan 0.000 0.539 167 G N -0.996 107.797 108.800 -0.011 0.000 2.601 167 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.252 167 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.252 167 G C 0.870 175.721 174.900 -0.083 0.000 1.294 167 G CA 0.054 45.125 45.100 -0.048 0.000 0.912 167 G HN 0.677 nan 8.290 nan 0.000 0.574 168 C N -0.014 119.204 119.300 -0.135 0.000 2.525 168 C HA 0.216 4.676 4.460 -0.001 0.000 0.279 168 C C 2.731 177.602 174.990 -0.198 0.000 1.437 168 C CA 1.048 59.891 59.018 -0.293 0.000 1.704 168 C CB -1.676 25.661 27.740 -0.671 0.000 1.672 168 C HN 0.610 nan 8.230 nan 0.000 0.582 169 L N 0.484 121.673 121.223 -0.056 0.000 2.341 169 L HA 0.187 4.527 4.340 -0.001 0.000 0.214 169 L C 0.587 177.685 176.870 0.380 0.000 1.115 169 L CA 1.493 56.388 54.840 0.091 0.000 0.820 169 L CB 0.186 42.245 42.059 0.000 0.000 0.944 169 L HN 0.127 nan 8.230 nan 0.000 0.452 170 V N 0.971 121.011 119.914 0.210 0.000 2.495 170 V HA 0.428 4.547 4.120 -0.001 0.000 0.298 170 V C -0.277 175.907 176.094 0.151 0.000 1.031 170 V CA -1.044 61.367 62.300 0.186 0.000 0.871 170 V CB 1.533 33.435 31.823 0.132 0.000 0.988 170 V HN -0.057 nan 8.190 nan 0.000 0.432 171 K N 2.075 122.561 120.400 0.144 0.000 2.095 171 K HA 0.550 4.869 4.320 -0.001 0.000 0.252 171 K C 0.429 177.140 176.600 0.185 0.000 0.977 171 K CA -0.326 56.051 56.287 0.150 0.000 0.900 171 K CB 1.848 34.405 32.500 0.094 0.000 1.060 171 K HN 0.854 nan 8.250 nan 0.000 0.449 172 S N -0.526 115.278 115.700 0.174 0.000 2.608 172 S HA -0.016 4.454 4.470 -0.001 0.000 0.261 172 S C 1.391 176.073 174.600 0.136 0.000 1.314 172 S CA 0.015 58.296 58.200 0.135 0.000 0.992 172 S CB 0.756 64.018 63.200 0.104 0.000 0.935 172 S HN 0.609 nan 8.310 nan 0.000 0.564 173 T N 0.630 115.183 114.554 -0.002 0.000 2.788 173 T HA -0.093 4.257 4.350 -0.001 0.000 0.268 173 T C 1.654 176.166 174.700 -0.314 0.000 1.044 173 T CA 1.883 63.851 62.100 -0.220 0.000 1.139 173 T CB -0.865 67.916 68.868 -0.145 0.000 0.867 173 T HN 0.642 nan 8.240 nan 0.000 0.454 174 S N 0.817 116.465 115.700 -0.086 0.000 2.528 174 S HA 0.481 4.951 4.470 -0.001 0.000 0.219 174 S C 0.905 175.546 174.600 0.069 0.000 0.985 174 S CA 0.122 58.303 58.200 -0.031 0.000 0.914 174 S CB -0.025 63.174 63.200 -0.001 0.000 0.776 174 S HN 0.695 nan 8.310 nan 0.000 0.526 175 A N 1.951 124.868 122.820 0.161 0.000 2.548 175 A HA 0.191 4.510 4.320 -0.001 0.000 0.247 175 A C 0.849 178.572 177.584 0.232 0.000 1.067 175 A CA 0.254 52.409 52.037 0.197 0.000 0.757 175 A CB 0.155 19.273 19.000 0.197 0.000 0.996 175 A HN 0.377 nan 8.150 nan 0.000 0.504 176 K N 1.008 121.477 120.400 0.115 0.000 2.402 176 K HA 0.116 4.435 4.320 -0.001 0.000 0.204 176 K C -0.346 176.268 176.600 0.023 0.000 1.056 176 K CA -0.110 56.219 56.287 0.069 0.000 1.069 176 K CB 0.576 33.110 32.500 0.056 0.000 0.888 176 K HN 0.794 nan 8.250 nan 0.000 0.546 177 D N 0.247 120.668 120.400 0.035 0.000 2.340 177 D HA 0.247 4.887 4.640 -0.001 0.000 0.240 177 D C 0.409 176.726 176.300 0.028 0.000 1.001 177 D CA -0.396 53.622 54.000 0.030 0.000 0.888 177 D CB 2.068 42.899 40.800 0.051 0.000 1.310 177 D HN -0.101 nan 8.370 nan 0.000 0.474 178 L N 1.472 122.717 121.223 0.036 0.000 2.590 178 L HA 0.271 4.610 4.340 -0.001 0.000 0.227 178 L C 1.413 178.427 176.870 0.240 0.000 1.099 178 L CA 0.462 55.343 54.840 0.069 0.000 0.872 178 L CB -0.034 42.008 42.059 -0.028 0.000 1.088 178 L HN 0.727 nan 8.230 nan 0.000 0.479 179 G N 0.766 109.682 108.800 0.193 0.000 2.568 179 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.222 179 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.222 179 G C -0.263 174.790 174.900 0.254 0.000 1.321 179 G CA -0.383 44.856 45.100 0.233 0.000 0.893 179 G HN 0.204 nan 8.290 nan 0.000 0.569 180 N N 0.653 119.529 118.700 0.295 0.000 2.438 180 N HA 0.228 4.967 4.740 -0.001 0.000 0.267 180 N C 1.396 177.036 175.510 0.216 0.000 1.222 180 N CA 0.762 53.949 53.050 0.227 0.000 0.930 180 N CB 1.047 39.660 38.487 0.210 0.000 1.083 180 N HN 1.439 nan 8.380 nan 0.000 0.476 181 V N 1.593 121.594 119.914 0.146 0.000 3.380 181 V HA 0.343 4.463 4.120 -0.001 0.000 0.307 181 V C 1.797 177.903 176.094 0.020 0.000 1.434 181 V CA 0.393 62.761 62.300 0.114 0.000 1.075 181 V CB -0.301 31.618 31.823 0.160 0.000 0.954 181 V HN 0.532 nan 8.190 nan 0.000 0.444 182 A N 0.993 123.822 122.820 0.015 0.000 1.940 182 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 182 A C 1.685 179.232 177.584 -0.062 0.000 1.176 182 A CA 2.232 54.259 52.037 -0.016 0.000 0.631 182 A CB -0.425 18.577 19.000 0.004 0.000 0.814 182 A HN 0.595 nan 8.150 nan 0.000 0.446 183 D N -0.741 119.624 120.400 -0.057 0.000 2.402 183 D HA 0.418 5.057 4.640 -0.001 0.000 0.216 183 D C 0.482 176.663 176.300 -0.200 0.000 1.128 183 D CA 0.592 54.535 54.000 -0.095 0.000 0.833 183 D CB 0.256 41.075 40.800 0.032 0.000 0.971 183 D HN 0.429 nan 8.370 nan 0.000 0.503 184 A N 0.197 122.895 122.820 -0.203 0.000 2.264 184 A HA 0.504 4.824 4.320 -0.001 0.000 0.304 184 A C -0.958 176.474 177.584 -0.252 0.000 1.100 184 A CA -0.364 51.578 52.037 -0.157 0.000 0.839 184 A CB 0.555 19.558 19.000 0.006 0.000 1.121 184 A HN 0.080 nan 8.150 nan 0.000 0.496 185 Y N 1.364 121.659 120.300 -0.009 0.000 2.748 185 Y HA 0.287 4.837 4.550 -0.001 0.000 0.359 185 Y C 1.155 177.147 175.900 0.153 0.000 1.030 185 Y CA -0.518 57.606 58.100 0.041 0.000 1.169 185 Y CB 0.774 39.230 38.460 -0.006 0.000 1.127 185 Y HN 0.318 nan 8.280 nan 0.000 0.644 186 V N 0.614 120.693 119.914 0.276 0.000 2.317 186 V HA -0.384 3.736 4.120 -0.001 0.000 0.251 186 V C 2.108 178.350 176.094 0.247 0.000 1.065 186 V CA 2.554 65.048 62.300 0.323 0.000 1.049 186 V CB -0.280 31.651 31.823 0.180 0.000 0.651 186 V HN 0.669 nan 8.190 nan 0.000 0.450 187 N N -0.068 118.740 118.700 0.180 0.000 2.270 187 N HA -0.130 4.609 4.740 -0.001 0.000 0.181 187 N C 1.785 177.382 175.510 0.146 0.000 1.016 187 N CA 1.240 54.369 53.050 0.131 0.000 0.870 187 N CB -0.058 38.486 38.487 0.095 0.000 0.979 187 N HN 0.590 nan 8.380 nan 0.000 0.431 188 E N -1.290 119.021 120.200 0.185 0.000 2.299 188 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 188 E C 1.082 177.785 176.600 0.172 0.000 0.998 188 E CA -0.050 56.428 56.400 0.132 0.000 0.851 188 E CB -0.146 29.602 29.700 0.079 0.000 0.795 188 E HN 0.457 nan 8.360 nan 0.000 0.492 189 W N 2.179 123.495 121.300 0.027 0.000 2.318 189 W HA -0.228 4.431 4.660 -0.001 0.000 0.313 189 W C 2.168 178.681 176.519 -0.010 0.000 1.221 189 W CA 1.655 59.007 57.345 0.011 0.000 1.266 189 W CB -0.650 28.831 29.460 0.034 0.000 1.150 189 W HN -0.024 nan 8.180 nan 0.000 0.496 190 S N -0.259 115.587 115.700 0.242 0.000 2.359 190 S HA -0.208 4.261 4.470 -0.001 0.000 0.224 190 S C 1.777 176.431 174.600 0.089 0.000 1.035 190 S CA 2.340 60.602 58.200 0.102 0.000 1.018 190 S CB -0.748 62.471 63.200 0.031 0.000 0.876 190 S HN 0.281 nan 8.310 nan 0.000 0.448 191 T N 1.848 116.446 114.554 0.073 0.000 2.746 191 T HA -0.061 4.288 4.350 -0.001 0.000 0.267 191 T C 2.149 176.858 174.700 0.015 0.000 1.039 191 T CA 1.473 63.592 62.100 0.031 0.000 1.142 191 T CB -0.369 68.506 68.868 0.011 0.000 0.866 191 T HN 0.352 nan 8.240 nan 0.000 0.444 192 S N 1.106 116.816 115.700 0.017 0.000 2.368 192 S HA 0.014 4.484 4.470 -0.001 0.000 0.225 192 S C 2.029 176.642 174.600 0.023 0.000 1.030 192 S CA 0.886 59.057 58.200 -0.048 0.000 0.999 192 S CB -0.376 62.755 63.200 -0.114 0.000 0.844 192 S HN 0.430 nan 8.310 nan 0.000 0.459 193 I N 1.532 122.171 120.570 0.116 0.000 2.315 193 I HA -0.126 4.044 4.170 -0.001 0.000 0.248 193 I C 2.463 178.625 176.117 0.076 0.000 1.117 193 I CA 0.958 62.334 61.300 0.127 0.000 1.404 193 I CB -0.291 37.806 38.000 0.162 0.000 1.071 193 I HN 0.195 nan 8.210 nan 0.000 0.419 194 E N 0.857 121.087 120.200 0.050 0.000 2.110 194 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 194 E C 1.804 178.410 176.600 0.009 0.000 0.988 194 E CA 0.958 57.372 56.400 0.023 0.000 0.804 194 E CB -0.426 29.281 29.700 0.012 0.000 0.745 194 E HN 0.505 nan 8.360 nan 0.000 0.458 195 N N 0.517 119.228 118.700 0.019 0.000 2.120 195 N HA -0.111 4.629 4.740 -0.001 0.000 0.188 195 N C 2.040 177.577 175.510 0.045 0.000 1.024 195 N CA 0.778 53.848 53.050 0.034 0.000 0.852 195 N CB -0.314 38.203 38.487 0.050 0.000 1.003 195 N HN 0.016 nan 8.380 nan 0.000 0.424 196 V N 1.686 121.661 119.914 0.102 0.000 2.295 196 V HA -0.157 3.962 4.120 -0.001 0.000 0.246 196 V C 2.415 178.489 176.094 -0.033 0.000 1.049 196 V CA 1.139 63.501 62.300 0.102 0.000 1.024 196 V CB -0.546 31.404 31.823 0.212 0.000 0.648 196 V HN 0.217 nan 8.190 nan 0.000 0.447 197 L N -0.577 120.649 121.223 0.005 0.000 2.127 197 L HA -0.215 4.125 4.340 -0.001 0.000 0.211 197 L C 2.574 179.394 176.870 -0.084 0.000 1.089 197 L CA 1.689 56.522 54.840 -0.013 0.000 0.757 197 L CB -0.523 41.542 42.059 0.010 0.000 0.899 197 L HN 0.297 nan 8.230 nan 0.000 0.434 198 K N -0.561 119.769 120.400 -0.117 0.000 2.103 198 K HA -0.146 4.173 4.320 -0.001 0.000 0.204 198 K C 2.277 178.708 176.600 -0.282 0.000 1.052 198 K CA 0.871 57.066 56.287 -0.152 0.000 0.945 198 K CB -0.043 32.387 32.500 -0.117 0.000 0.722 198 K HN 0.152 nan 8.250 nan 0.000 0.443 199 R N 0.097 120.305 120.500 -0.487 0.000 2.090 199 R HA -0.067 4.273 4.340 -0.001 0.000 0.228 199 R C -0.128 175.608 176.300 -0.940 0.000 1.110 199 R CA 1.096 56.672 56.100 -0.874 0.000 0.973 199 R CB 0.238 29.627 30.300 -1.519 0.000 0.869 199 R HN 0.047 nan 8.270 nan 0.000 0.440 200 Y N 0.003 120.023 120.300 -0.467 0.000 2.464 200 Y HA 0.360 4.909 4.550 -0.001 0.000 0.326 200 Y C 0.590 176.329 175.900 -0.268 0.000 0.969 200 Y CA -0.926 56.831 58.100 -0.571 0.000 1.270 200 Y CB 1.381 39.192 38.460 -1.082 0.000 1.103 200 Y HN -0.135 nan 8.280 nan 0.000 0.491 201 R N 0.876 121.353 120.500 -0.038 0.000 2.119 201 R HA 0.057 4.396 4.340 -0.001 0.000 0.222 201 R C -0.138 176.204 176.300 0.070 0.000 1.088 201 R CA 0.717 56.821 56.100 0.007 0.000 0.984 201 R CB 0.200 30.495 30.300 -0.008 0.000 0.884 201 R HN 0.476 nan 8.270 nan 0.000 0.447 202 N N 0.912 119.693 118.700 0.136 0.000 2.518 202 N HA 0.265 5.005 4.740 -0.001 0.000 0.254 202 N C -1.152 174.532 175.510 0.289 0.000 0.979 202 N CA -0.178 52.974 53.050 0.170 0.000 0.930 202 N CB 1.835 40.410 38.487 0.147 0.000 1.152 202 N HN -0.010 nan 8.380 nan 0.000 0.505 203 I N 2.096 122.807 120.570 0.234 0.000 2.378 203 I HA 0.227 4.397 4.170 -0.001 0.000 0.291 203 I C 0.888 177.101 176.117 0.161 0.000 0.992 203 I CA -0.589 60.882 61.300 0.286 0.000 1.154 203 I CB 1.531 39.681 38.000 0.250 0.000 1.315 203 I HN 0.287 nan 8.210 nan 0.000 0.448 204 N N 3.943 122.713 118.700 0.118 0.000 2.258 204 N HA 0.211 4.950 4.740 -0.001 0.000 0.183 204 N C 0.092 175.626 175.510 0.040 0.000 1.029 204 N CA 0.572 53.653 53.050 0.053 0.000 0.857 204 N CB 0.283 38.778 38.487 0.014 0.000 1.008 204 N HN 0.701 nan 8.380 nan 0.000 0.433 205 A N -0.354 122.485 122.820 0.032 0.000 2.549 205 A HA 0.688 5.007 4.320 -0.001 0.000 0.297 205 A C -1.400 176.209 177.584 0.041 0.000 1.061 205 A CA -0.499 51.550 52.037 0.020 0.000 0.690 205 A CB 1.545 20.533 19.000 -0.020 0.000 1.287 205 A HN -0.125 nan 8.150 nan 0.000 0.402 206 V N 1.478 121.418 119.914 0.044 0.000 2.588 206 V HA 0.484 4.603 4.120 -0.001 0.000 0.304 206 V C -0.549 175.563 176.094 0.030 0.000 1.042 206 V CA -0.593 61.742 62.300 0.059 0.000 0.877 206 V CB 1.762 33.636 31.823 0.085 0.000 0.996 206 V HN 0.696 nan 8.190 nan 0.000 0.425 207 V N 7.593 127.517 119.914 0.016 0.000 2.333 207 V HA 0.379 4.498 4.120 -0.001 0.000 0.274 207 V C -1.936 174.156 176.094 -0.004 0.000 1.028 207 V CA -1.536 60.759 62.300 -0.009 0.000 0.851 207 V CB 1.547 33.346 31.823 -0.040 0.000 1.000 207 V HN 0.728 nan 8.190 nan 0.000 0.456 208 P HA 0.184 nan 4.420 nan 0.000 0.276 208 P C 1.016 178.274 177.300 -0.070 0.000 1.252 208 P CA -0.134 62.971 63.100 0.007 0.000 0.802 208 P CB 1.412 33.143 31.700 0.051 0.000 1.035 209 G N 0.267 108.990 108.800 -0.128 0.000 2.450 209 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.220 209 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.220 209 G C 0.447 174.982 174.900 -0.608 0.000 1.130 209 G CA 0.818 45.694 45.100 -0.375 0.000 0.760 209 G HN 0.641 nan 8.290 nan 0.000 0.557 210 H N -1.213 117.878 119.070 0.035 0.000 2.865 210 H HA 0.522 5.077 4.556 -0.001 0.000 0.362 210 H C 0.505 175.870 175.328 0.061 0.000 1.114 210 H CA -0.181 55.904 56.048 0.062 0.000 1.208 210 H CB 1.524 31.345 29.762 0.099 0.000 1.727 210 H HN 0.550 nan 8.280 nan 0.000 0.534 211 G N 1.865 110.766 108.800 0.169 0.000 2.483 211 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.521 211 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.521 211 G C -0.909 174.030 174.900 0.066 0.000 1.278 211 G CA -0.962 44.204 45.100 0.111 0.000 0.965 211 G HN 0.469 nan 8.290 nan 0.000 0.504 212 E N -0.606 119.623 120.200 0.049 0.000 2.383 212 E HA 0.418 4.767 4.350 -0.001 0.000 0.264 212 E C 0.865 177.476 176.600 0.019 0.000 1.050 212 E CA -0.472 55.944 56.400 0.027 0.000 0.896 212 E CB 1.422 31.132 29.700 0.018 0.000 0.982 212 E HN 0.583 nan 8.360 nan 0.000 0.424 213 V N 1.903 121.820 119.914 0.004 0.000 2.740 213 V HA 0.335 4.454 4.120 -0.001 0.000 0.303 213 V C 0.987 177.083 176.094 0.003 0.000 1.054 213 V CA 0.894 63.193 62.300 -0.002 0.000 1.106 213 V CB 0.972 32.783 31.823 -0.021 0.000 0.957 213 V HN 0.824 nan 8.190 nan 0.000 0.486 214 G N 3.333 112.140 108.800 0.012 0.000 3.195 214 G HA2 0.697 4.657 3.960 -0.001 0.000 0.217 214 G HA3 0.697 4.657 3.960 -0.001 0.000 0.217 214 G C -1.161 173.754 174.900 0.025 0.000 1.166 214 G CA 0.068 45.177 45.100 0.016 0.000 0.812 214 G HN 0.725 nan 8.290 nan 0.000 0.617 215 D N -1.634 118.787 120.400 0.035 0.000 2.898 215 D HA 0.259 4.898 4.640 -0.001 0.000 0.266 215 D C 1.165 177.505 176.300 0.067 0.000 1.173 215 D CA -0.693 53.337 54.000 0.049 0.000 1.078 215 D CB 0.715 41.538 40.800 0.040 0.000 1.326 215 D HN 0.374 nan 8.370 nan 0.000 0.622 216 K N -0.529 119.915 120.400 0.075 0.000 2.218 216 K HA -0.121 4.198 4.320 -0.001 0.000 0.205 216 K C 1.870 178.514 176.600 0.073 0.000 1.046 216 K CA 1.624 57.961 56.287 0.082 0.000 0.933 216 K CB -0.847 31.699 32.500 0.076 0.000 0.728 216 K HN 0.519 nan 8.250 nan 0.000 0.454 217 G N 1.373 110.209 108.800 0.061 0.000 2.442 217 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.219 217 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.219 217 G C 1.421 176.377 174.900 0.094 0.000 1.141 217 G CA 0.644 45.780 45.100 0.061 0.000 0.763 217 G HN 0.230 nan 8.290 nan 0.000 0.554 218 L N -0.241 121.039 121.223 0.095 0.000 2.127 218 L HA -0.063 4.276 4.340 -0.001 0.000 0.211 218 L C 2.874 179.826 176.870 0.136 0.000 1.089 218 L CA 0.625 55.545 54.840 0.133 0.000 0.757 218 L CB -0.425 41.699 42.059 0.109 0.000 0.899 218 L HN 0.241 nan 8.230 nan 0.000 0.434 219 L N -0.641 120.647 121.223 0.108 0.000 2.044 219 L HA -0.186 4.154 4.340 -0.001 0.000 0.205 219 L C 2.517 179.426 176.870 0.064 0.000 1.075 219 L CA 0.982 55.878 54.840 0.093 0.000 0.747 219 L CB -0.397 41.719 42.059 0.095 0.000 0.903 219 L HN 0.235 nan 8.230 nan 0.000 0.435 220 L N -0.935 120.330 121.223 0.071 0.000 2.046 220 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 220 L C 2.713 179.619 176.870 0.060 0.000 1.077 220 L CA 1.285 56.157 54.840 0.054 0.000 0.747 220 L CB -0.897 41.196 42.059 0.057 0.000 0.896 220 L HN 0.331 nan 8.230 nan 0.000 0.432 221 H N 0.316 119.383 119.070 -0.005 0.000 2.353 221 H HA -0.138 4.417 4.556 -0.001 0.000 0.300 221 H C 2.151 177.452 175.328 -0.044 0.000 1.090 221 H CA 2.098 58.136 56.048 -0.017 0.000 1.327 221 H CB -0.204 29.556 29.762 -0.004 0.000 1.383 221 H HN 0.092 nan 8.280 nan 0.000 0.508 222 T N 0.970 115.417 114.554 -0.180 0.000 2.833 222 T HA -0.086 4.263 4.350 -0.001 0.000 0.269 222 T C 2.237 176.752 174.700 -0.309 0.000 1.054 222 T CA 1.307 63.235 62.100 -0.287 0.000 1.135 222 T CB -0.236 68.562 68.868 -0.116 0.000 0.869 222 T HN 0.248 nan 8.240 nan 0.000 0.466 223 L N 0.782 121.897 121.223 -0.180 0.000 2.093 223 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 223 L C 2.474 179.249 176.870 -0.158 0.000 1.085 223 L CA 1.032 55.779 54.840 -0.154 0.000 0.755 223 L CB -0.513 41.506 42.059 -0.067 0.000 0.904 223 L HN 0.157 nan 8.230 nan 0.000 0.435 224 D N 0.272 120.586 120.400 -0.143 0.000 2.117 224 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 224 D C 2.396 178.596 176.300 -0.166 0.000 0.987 224 D CA 1.176 55.108 54.000 -0.114 0.000 0.829 224 D CB -0.129 40.640 40.800 -0.052 0.000 0.961 224 D HN 0.282 nan 8.370 nan 0.000 0.460 225 L N 0.304 121.362 121.223 -0.275 0.000 2.131 225 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 225 L C 2.438 179.155 176.870 -0.254 0.000 1.092 225 L CA 0.604 55.277 54.840 -0.278 0.000 0.759 225 L CB -0.287 41.543 42.059 -0.381 0.000 0.903 225 L HN 0.031 nan 8.230 nan 0.000 0.435 226 L N -0.786 120.257 121.223 -0.299 0.000 2.395 226 L HA -0.059 4.280 4.340 -0.001 0.000 0.218 226 L C 1.412 178.193 176.870 -0.149 0.000 1.130 226 L CA 0.370 55.046 54.840 -0.273 0.000 0.826 226 L CB -0.263 41.584 42.059 -0.353 0.000 0.941 226 L HN 0.161 nan 8.230 nan 0.000 0.451 227 K N 0.000 120.329 120.400 -0.119 0.000 2.780 227 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 227 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 227 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543