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 3nx1_1_B DATA FIRST_RESID 3 DATA SEQUENCE TFDKHDLSGF VGKHLVYTYD NGWNYEIYVK NDNTIDYRIH SGLVGNRWVK DATA SEQUENCE DQEAYIVRVG ESIYKISWTE PTGTDVSLIV NLGDSLFHGT IFFPRWVMNN DATA SEQUENCE PEPTVCFQND HIPLMNSYRE AGPAYPTEVI DEFATITFVR DCGANNESVI DATA SEQUENCE ACAASELPKN FPDNL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.759 174.700 0.098 0.000 1.109 3 T CA 0.000 62.071 62.100 -0.049 0.000 1.349 3 T CB 0.000 68.873 68.868 0.008 0.000 0.612 4 F N -0.059 119.870 119.950 -0.035 0.000 2.793 4 F HA 0.663 5.231 4.527 0.067 0.000 0.316 4 F C -2.140 173.634 175.800 -0.043 0.000 1.147 4 F CA -1.450 56.529 58.000 -0.035 0.000 0.930 4 F CB 0.512 39.479 39.000 -0.056 0.000 1.277 4 F HN -0.159 nan 8.300 nan 0.000 0.443 5 D N 2.198 122.676 120.400 0.130 0.000 2.316 5 D HA 0.222 4.903 4.640 0.069 0.000 0.245 5 D C 0.751 177.120 176.300 0.115 0.000 1.171 5 D CA -0.408 53.617 54.000 0.043 0.000 0.856 5 D CB 1.578 42.437 40.800 0.097 0.000 1.090 5 D HN 0.739 nan 8.370 nan 0.000 0.476 6 K N 3.402 123.735 120.400 -0.113 0.000 2.365 6 K HA -0.107 4.254 4.320 0.069 0.000 0.199 6 K C 0.624 177.095 176.600 -0.215 0.000 1.045 6 K CA 0.852 57.070 56.287 -0.115 0.000 0.962 6 K CB -0.033 32.339 32.500 -0.214 0.000 0.759 6 K HN 0.484 nan 8.250 nan 0.000 0.469 7 H N 0.594 119.730 119.070 0.110 0.000 2.548 7 H HA 0.060 4.657 4.556 0.067 0.000 0.265 7 H C -0.194 175.208 175.328 0.122 0.000 0.969 7 H CA 0.133 56.243 56.048 0.103 0.000 1.155 7 H CB 0.019 29.823 29.762 0.071 0.000 1.394 7 H HN 0.245 nan 8.280 nan 0.000 0.570 8 D N 1.410 121.932 120.400 0.202 0.000 2.393 8 D HA 0.028 4.709 4.640 0.069 0.000 0.232 8 D C 0.463 176.907 176.300 0.240 0.000 1.192 8 D CA -0.277 53.840 54.000 0.195 0.000 0.882 8 D CB 0.549 41.452 40.800 0.171 0.000 1.038 8 D HN -0.045 nan 8.370 nan 0.000 0.499 9 L N 3.104 124.462 121.223 0.224 0.000 2.700 9 L HA 0.098 4.479 4.340 0.069 0.000 0.234 9 L C 2.001 178.972 176.870 0.169 0.000 1.156 9 L CA 0.416 55.408 54.840 0.253 0.000 0.946 9 L CB -0.776 41.412 42.059 0.215 0.000 1.216 9 L HN 0.456 nan 8.230 nan 0.000 0.493 10 S N -2.249 113.539 115.700 0.147 0.000 2.461 10 S HA -0.002 4.510 4.470 0.069 0.000 0.228 10 S C 1.769 176.411 174.600 0.069 0.000 1.005 10 S CA 0.618 58.871 58.200 0.088 0.000 0.942 10 S CB -0.332 62.917 63.200 0.082 0.000 0.776 10 S HN 0.363 nan 8.310 nan 0.000 0.514 11 G N -0.536 108.331 108.800 0.112 0.000 2.956 11 G HA2 0.206 4.207 3.960 0.069 0.000 0.207 11 G HA3 0.206 4.207 3.960 0.069 0.000 0.207 11 G C 0.657 175.505 174.900 -0.087 0.000 1.162 11 G CA 0.086 45.225 45.100 0.066 0.000 0.796 11 G HN 0.502 nan 8.290 nan 0.000 0.527 12 F N 0.101 119.785 119.950 -0.443 0.000 2.619 12 F HA 0.368 4.935 4.527 0.066 0.000 0.281 12 F C 1.075 176.708 175.800 -0.278 0.000 1.065 12 F CA -0.879 56.742 58.000 -0.632 0.000 1.304 12 F CB 0.410 38.707 39.000 -1.171 0.000 1.059 12 F HN -0.153 nan 8.300 nan 0.000 0.648 13 V N 1.756 121.562 119.914 -0.180 0.000 2.599 13 V HA 0.303 4.464 4.120 0.069 0.000 0.300 13 V C 1.293 177.282 176.094 -0.175 0.000 1.034 13 V CA 1.350 63.535 62.300 -0.192 0.000 1.115 13 V CB 0.062 31.843 31.823 -0.069 0.000 0.934 13 V HN 0.700 nan 8.190 nan 0.000 0.485 14 G N 3.873 112.545 108.800 -0.212 0.000 2.179 14 G HA2 -0.218 3.783 3.960 0.069 0.000 0.260 14 G HA3 -0.218 3.783 3.960 0.069 0.000 0.260 14 G C 0.280 175.202 174.900 0.036 0.000 0.977 14 G CA -0.100 44.986 45.100 -0.023 0.000 0.641 14 G HN 0.552 nan 8.290 nan 0.000 0.533 15 K N 1.043 121.347 120.400 -0.159 0.000 2.451 15 K HA 0.181 4.542 4.320 0.069 0.000 0.280 15 K C -0.029 176.679 176.600 0.180 0.000 1.020 15 K CA -0.025 56.221 56.287 -0.069 0.000 1.008 15 K CB 0.423 32.775 32.500 -0.246 0.000 0.917 15 K HN 0.639 nan 8.250 nan 0.000 0.478 16 H N 3.796 122.965 119.070 0.165 0.000 2.638 16 H HA 0.330 4.926 4.556 0.068 0.000 0.317 16 H C -1.101 174.371 175.328 0.239 0.000 1.006 16 H CA -0.793 55.414 56.048 0.265 0.000 1.222 16 H CB 0.512 30.422 29.762 0.246 0.000 1.419 16 H HN 0.270 nan 8.280 nan 0.000 0.489 17 L N 5.892 127.273 121.223 0.262 0.000 2.333 17 L HA 0.354 4.735 4.340 0.069 0.000 0.280 17 L C -0.646 176.403 176.870 0.298 0.000 1.004 17 L CA -0.843 54.144 54.840 0.245 0.000 0.820 17 L CB 1.991 44.261 42.059 0.351 0.000 1.247 17 L HN 0.334 nan 8.230 nan 0.000 0.416 18 V N 3.249 123.284 119.914 0.201 0.000 2.513 18 V HA 0.614 4.775 4.120 0.069 0.000 0.299 18 V C -0.930 175.232 176.094 0.114 0.000 1.035 18 V CA -0.679 61.686 62.300 0.108 0.000 0.889 18 V CB 1.285 33.102 31.823 -0.009 0.000 0.988 18 V HN 0.667 nan 8.190 nan 0.000 0.440 19 Y N 0.795 120.997 120.300 -0.162 0.000 2.581 19 Y HA 0.773 5.363 4.550 0.066 0.000 0.337 19 Y C -0.653 175.085 175.900 -0.270 0.000 1.108 19 Y CA -1.162 56.753 58.100 -0.308 0.000 1.033 19 Y CB 1.566 39.591 38.460 -0.725 0.000 1.318 19 Y HN 0.365 nan 8.280 nan 0.000 0.459 20 T N 2.822 117.322 114.554 -0.089 0.000 2.815 20 T HA 0.363 4.755 4.350 0.069 0.000 0.289 20 T C -0.823 173.869 174.700 -0.014 0.000 1.000 20 T CA -0.559 61.514 62.100 -0.044 0.000 0.958 20 T CB -0.065 68.811 68.868 0.013 0.000 0.944 20 T HN 0.573 nan 8.240 nan 0.000 0.442 21 Y N 1.666 122.022 120.300 0.093 0.000 2.607 21 Y HA -0.050 4.541 4.550 0.068 0.000 0.348 21 Y C 1.770 177.662 175.900 -0.014 0.000 1.261 21 Y CA -0.175 57.940 58.100 0.024 0.000 1.480 21 Y CB 0.528 38.932 38.460 -0.093 0.000 1.358 21 Y HN 0.624 nan 8.280 nan 0.000 0.630 22 D N 0.431 120.947 120.400 0.193 0.000 2.219 22 D HA -0.172 4.510 4.640 0.069 0.000 0.205 22 D C 1.479 177.773 176.300 -0.010 0.000 0.970 22 D CA 1.015 55.067 54.000 0.086 0.000 0.851 22 D CB -0.358 40.506 40.800 0.107 0.000 0.943 22 D HN 0.663 nan 8.370 nan 0.000 0.488 23 N N 0.057 118.670 118.700 -0.145 0.000 2.238 23 N HA -0.315 4.466 4.740 0.069 0.000 0.200 23 N C 1.356 176.804 175.510 -0.104 0.000 0.968 23 N CA 1.791 54.642 53.050 -0.331 0.000 0.922 23 N CB -0.030 37.940 38.487 -0.861 0.000 1.059 23 N HN 0.349 nan 8.380 nan 0.000 0.551 24 G N -2.138 106.695 108.800 0.056 0.000 2.195 24 G HA2 -0.195 3.806 3.960 0.069 0.000 0.224 24 G HA3 -0.195 3.806 3.960 0.069 0.000 0.224 24 G C -0.453 174.665 174.900 0.364 0.000 0.990 24 G CA 0.005 45.216 45.100 0.185 0.000 0.639 24 G HN 0.174 nan 8.290 nan 0.000 0.514 25 W N 1.360 122.788 121.300 0.214 0.000 2.238 25 W HA 0.695 5.394 4.660 0.065 0.000 0.321 25 W C 0.278 176.980 176.519 0.305 0.000 1.293 25 W CA -1.384 56.131 57.345 0.283 0.000 1.204 25 W CB 0.419 30.140 29.460 0.435 0.000 1.167 25 W HN 0.197 nan 8.180 nan 0.000 0.553 26 N N 2.673 121.631 118.700 0.429 0.000 2.446 26 N HA 0.291 5.072 4.740 0.069 0.000 0.265 26 N C -1.516 174.059 175.510 0.109 0.000 0.975 26 N CA -0.364 52.779 53.050 0.154 0.000 0.928 26 N CB 0.555 39.050 38.487 0.012 0.000 1.160 26 N HN 0.191 nan 8.380 nan 0.000 0.495 27 Y N 0.888 120.969 120.300 -0.365 0.000 2.773 27 Y HA 0.595 5.184 4.550 0.066 0.000 0.323 27 Y C -0.098 175.478 175.900 -0.540 0.000 1.183 27 Y CA -0.817 57.041 58.100 -0.403 0.000 1.144 27 Y CB 1.459 39.502 38.460 -0.695 0.000 1.340 27 Y HN 0.539 nan 8.280 nan 0.000 0.531 28 E N 0.902 121.106 120.200 0.005 0.000 2.537 28 E HA 0.507 4.898 4.350 0.069 0.000 0.301 28 E C -2.402 174.539 176.600 0.567 0.000 0.990 28 E CA -0.406 56.187 56.400 0.321 0.000 0.828 28 E CB 1.577 31.578 29.700 0.502 0.000 1.243 28 E HN 0.494 nan 8.360 nan 0.000 0.414 29 I N 3.608 124.570 120.570 0.654 0.000 2.769 29 I HA 0.456 4.668 4.170 0.069 0.000 0.298 29 I C -1.846 174.616 176.117 0.576 0.000 1.128 29 I CA -0.580 61.094 61.300 0.623 0.000 1.031 29 I CB 2.099 40.501 38.000 0.671 0.000 1.235 29 I HN 0.552 nan 8.210 nan 0.000 0.423 30 Y N 6.585 127.049 120.300 0.272 0.000 2.333 30 Y HA 0.561 5.153 4.550 0.069 0.000 0.324 30 Y C -1.238 174.670 175.900 0.013 0.000 1.033 30 Y CA -1.177 57.003 58.100 0.132 0.000 1.224 30 Y CB 1.289 39.784 38.460 0.058 0.000 1.120 30 Y HN 0.217 nan 8.280 nan 0.000 0.457 31 V N 8.076 127.675 119.914 -0.526 0.000 2.364 31 V HA 0.076 4.238 4.120 0.069 0.000 0.252 31 V C 1.306 176.895 176.094 -0.842 0.000 1.075 31 V CA 0.080 62.023 62.300 -0.594 0.000 1.033 31 V CB 0.527 31.918 31.823 -0.719 0.000 1.116 31 V HN 0.858 nan 8.190 nan 0.000 0.488 32 K N 3.940 123.860 120.400 -0.801 0.000 2.103 32 K HA -0.070 4.291 4.320 0.069 0.000 0.204 32 K C 0.850 177.258 176.600 -0.320 0.000 1.052 32 K CA 1.542 57.394 56.287 -0.724 0.000 0.945 32 K CB 0.266 32.577 32.500 -0.316 0.000 0.722 32 K HN 0.961 nan 8.250 nan 0.000 0.443 33 N N -2.210 116.351 118.700 -0.233 0.000 3.378 33 N HA 0.045 4.826 4.740 0.069 0.000 0.294 33 N C -0.883 174.575 175.510 -0.087 0.000 1.544 33 N CA -0.509 52.469 53.050 -0.120 0.000 0.872 33 N CB 0.198 38.644 38.487 -0.068 0.000 1.670 33 N HN -0.220 nan 8.380 nan 0.000 0.551 34 D N -1.534 118.846 120.400 -0.033 0.000 2.371 34 D HA 0.037 4.719 4.640 0.069 0.000 0.221 34 D C 0.009 176.317 176.300 0.013 0.000 0.986 34 D CA 0.967 54.975 54.000 0.014 0.000 0.899 34 D CB -0.368 40.450 40.800 0.030 0.000 0.902 34 D HN 0.660 nan 8.370 nan 0.000 0.530 35 N N -1.252 117.430 118.700 -0.030 0.000 2.261 35 N HA 0.031 4.812 4.740 0.069 0.000 0.241 35 N C -1.037 174.424 175.510 -0.082 0.000 1.374 35 N CA -0.309 52.706 53.050 -0.059 0.000 0.802 35 N CB 0.076 38.508 38.487 -0.093 0.000 1.339 35 N HN -0.190 nan 8.380 nan 0.000 0.498 36 T N 1.219 115.720 114.554 -0.088 0.000 2.932 36 T HA 0.565 4.956 4.350 0.069 0.000 0.318 36 T C -1.077 173.527 174.700 -0.159 0.000 1.265 36 T CA -0.770 61.260 62.100 -0.117 0.000 1.036 36 T CB 2.034 70.842 68.868 -0.101 0.000 1.209 36 T HN 0.297 nan 8.240 nan 0.000 0.484 37 I N -0.179 120.282 120.570 -0.181 0.000 2.865 37 I HA 0.738 4.949 4.170 0.069 0.000 0.302 37 I C -1.834 174.226 176.117 -0.095 0.000 1.140 37 I CA -0.826 60.368 61.300 -0.176 0.000 1.021 37 I CB 2.690 40.584 38.000 -0.176 0.000 1.233 37 I HN 0.447 nan 8.210 nan 0.000 0.427 38 D N 5.265 125.686 120.400 0.036 0.000 2.185 38 D HA 0.575 5.256 4.640 0.069 0.000 0.247 38 D C -1.025 175.440 176.300 0.274 0.000 1.027 38 D CA 0.410 54.494 54.000 0.139 0.000 0.861 38 D CB 1.735 42.708 40.800 0.288 0.000 1.202 38 D HN 0.564 nan 8.370 nan 0.000 0.453 39 Y N -0.814 119.611 120.300 0.207 0.000 2.605 39 Y HA 0.755 5.342 4.550 0.062 0.000 0.343 39 Y C -1.048 175.051 175.900 0.330 0.000 1.036 39 Y CA -1.543 56.736 58.100 0.299 0.000 1.065 39 Y CB 1.534 40.197 38.460 0.338 0.000 1.288 39 Y HN 0.281 nan 8.280 nan 0.000 0.481 40 R N 2.717 123.601 120.500 0.640 0.000 2.512 40 R HA 0.608 4.989 4.340 0.069 0.000 0.291 40 R C -2.357 174.044 176.300 0.169 0.000 1.097 40 R CA -0.411 55.892 56.100 0.339 0.000 0.940 40 R CB 1.042 31.407 30.300 0.108 0.000 1.198 40 R HN 0.898 nan 8.270 nan 0.000 0.429 41 I N 5.170 125.750 120.570 0.017 0.000 2.339 41 I HA 0.251 4.462 4.170 0.069 0.000 0.290 41 I C 0.874 176.868 176.117 -0.204 0.000 0.994 41 I CA -0.765 60.360 61.300 -0.292 0.000 1.191 41 I CB 1.673 39.434 38.000 -0.398 0.000 1.343 41 I HN 0.758 nan 8.210 nan 0.000 0.458 42 H N 3.389 122.320 119.070 -0.232 0.000 2.451 42 H HA 0.114 4.711 4.556 0.068 0.000 0.294 42 H C 0.839 176.093 175.328 -0.124 0.000 1.028 42 H CA 0.420 56.382 56.048 -0.143 0.000 1.349 42 H CB 0.837 30.541 29.762 -0.098 0.000 1.444 42 H HN 0.685 nan 8.280 nan 0.000 0.538 43 S N -1.186 114.525 115.700 0.019 0.000 2.776 43 S HA 0.608 5.119 4.470 0.069 0.000 0.292 43 S C 0.363 174.886 174.600 -0.130 0.000 1.187 43 S CA -0.086 58.096 58.200 -0.030 0.000 0.834 43 S CB 2.695 65.919 63.200 0.040 0.000 1.199 43 S HN 0.587 nan 8.310 nan 0.000 0.514 44 G N 0.518 109.181 108.800 -0.230 0.000 2.481 44 G HA2 -0.114 3.887 3.960 0.069 0.000 0.230 44 G HA3 -0.114 3.887 3.960 0.069 0.000 0.230 44 G C 0.342 174.775 174.900 -0.778 0.000 1.210 44 G CA 0.122 44.753 45.100 -0.781 0.000 0.936 44 G HN 1.630 nan 8.290 nan 0.000 0.583 45 L N 0.613 121.075 121.223 -1.268 0.000 2.141 45 L HA 0.275 4.656 4.340 0.069 0.000 0.209 45 L C 2.275 178.874 176.870 -0.453 0.000 1.094 45 L CA 3.189 57.602 54.840 -0.711 0.000 0.763 45 L CB 0.004 41.605 42.059 -0.764 0.000 0.908 45 L HN 1.479 nan 8.230 nan 0.000 0.437 46 V N -3.398 116.255 119.914 -0.434 0.000 2.991 46 V HA 0.535 4.696 4.120 0.069 0.000 0.355 46 V C 0.988 176.985 176.094 -0.161 0.000 1.384 46 V CA -0.271 61.898 62.300 -0.219 0.000 1.171 46 V CB -0.776 30.982 31.823 -0.110 0.000 1.190 46 V HN 0.206 nan 8.190 nan 0.000 0.540 47 G N 2.065 110.744 108.800 -0.202 0.000 2.775 47 G HA2 -0.061 3.941 3.960 0.069 0.000 0.298 47 G HA3 -0.061 3.941 3.960 0.069 0.000 0.298 47 G C 0.730 175.580 174.900 -0.082 0.000 0.415 47 G CA 1.537 46.555 45.100 -0.135 0.000 1.178 47 G HN 0.873 nan 8.290 nan 0.000 0.205 48 N N -0.482 118.175 118.700 -0.073 0.000 2.984 48 N HA -0.177 4.605 4.740 0.069 0.000 0.199 48 N C 0.966 176.550 175.510 0.123 0.000 0.934 48 N CA 0.536 53.568 53.050 -0.030 0.000 1.043 48 N CB -0.523 37.943 38.487 -0.036 0.000 1.015 48 N HN 0.759 nan 8.380 nan 0.000 0.557 49 R N 1.551 122.126 120.500 0.125 0.000 2.522 49 R HA 0.086 4.467 4.340 0.069 0.000 0.284 49 R C -0.333 176.190 176.300 0.372 0.000 1.032 49 R CA 0.344 56.581 56.100 0.229 0.000 1.049 49 R CB 0.222 30.642 30.300 0.200 0.000 0.956 49 R HN 0.294 nan 8.270 nan 0.000 0.422 50 W N 2.663 123.996 121.300 0.056 0.000 3.062 50 W HA 0.592 5.297 4.660 0.075 0.000 0.336 50 W C -2.236 174.267 176.519 -0.028 0.000 1.224 50 W CA -1.012 56.331 57.345 -0.004 0.000 1.159 50 W CB 0.631 30.061 29.460 -0.050 0.000 1.454 50 W HN 0.233 nan 8.180 nan 0.000 0.569 51 V N 2.214 121.944 119.914 -0.307 0.000 2.711 51 V HA 0.345 4.506 4.120 0.069 0.000 0.304 51 V C -0.474 175.465 176.094 -0.257 0.000 1.097 51 V CA -0.924 61.087 62.300 -0.482 0.000 0.906 51 V CB 2.026 33.267 31.823 -0.969 0.000 1.015 51 V HN 0.531 nan 8.190 nan 0.000 0.427 52 K N 2.558 122.888 120.400 -0.115 0.000 2.203 52 K HA 0.578 4.939 4.320 0.069 0.000 0.251 52 K C -0.498 176.050 176.600 -0.087 0.000 0.944 52 K CA -0.632 55.650 56.287 -0.009 0.000 0.829 52 K CB 1.340 33.922 32.500 0.137 0.000 1.125 52 K HN 0.767 nan 8.250 nan 0.000 0.430 53 D N 1.290 121.651 120.400 -0.065 0.000 3.091 53 D HA -0.149 4.532 4.640 0.069 0.000 0.216 53 D C -0.381 175.853 176.300 -0.109 0.000 1.129 53 D CA 0.767 54.721 54.000 -0.078 0.000 0.913 53 D CB -0.641 40.123 40.800 -0.060 0.000 1.101 53 D HN 0.497 nan 8.370 nan 0.000 0.426 54 Q N 1.324 121.027 119.800 -0.161 0.000 2.257 54 Q HA 0.109 4.490 4.340 0.069 0.000 0.273 54 Q C -0.221 175.685 176.000 -0.156 0.000 1.153 54 Q CA 0.576 56.261 55.803 -0.196 0.000 0.922 54 Q CB 0.443 28.947 28.738 -0.390 0.000 1.242 54 Q HN -0.017 nan 8.270 nan 0.000 0.409 55 E N 2.082 122.240 120.200 -0.071 0.000 2.413 55 E HA 0.499 4.890 4.350 0.069 0.000 0.263 55 E C -1.067 175.529 176.600 -0.007 0.000 1.015 55 E CA 0.513 56.877 56.400 -0.061 0.000 0.916 55 E CB 0.905 30.579 29.700 -0.044 0.000 0.947 55 E HN 0.640 nan 8.360 nan 0.000 0.440 56 A N 2.944 125.747 122.820 -0.029 0.000 2.606 56 A HA 0.605 4.966 4.320 0.069 0.000 0.293 56 A C -1.778 175.837 177.584 0.052 0.000 1.082 56 A CA -0.698 51.442 52.037 0.172 0.000 0.685 56 A CB 0.896 19.979 19.000 0.139 0.000 1.284 56 A HN 0.522 nan 8.150 nan 0.000 0.408 57 Y N 0.714 121.154 120.300 0.235 0.000 2.356 57 Y HA 0.571 5.158 4.550 0.060 0.000 0.334 57 Y C -0.110 175.912 175.900 0.203 0.000 0.958 57 Y CA -0.191 58.018 58.100 0.181 0.000 1.196 57 Y CB 1.443 39.996 38.460 0.155 0.000 1.137 57 Y HN 0.464 nan 8.280 nan 0.000 0.485 58 I N 5.486 126.219 120.570 0.271 0.000 2.339 58 I HA 0.552 4.763 4.170 0.069 0.000 0.290 58 I C -0.517 175.743 176.117 0.237 0.000 0.994 58 I CA -1.088 60.378 61.300 0.277 0.000 1.191 58 I CB 1.026 39.202 38.000 0.294 0.000 1.343 58 I HN 0.286 nan 8.210 nan 0.000 0.458 59 V N 2.811 122.841 119.914 0.193 0.000 3.001 59 V HA 0.634 4.795 4.120 0.069 0.000 0.314 59 V C -0.468 175.670 176.094 0.074 0.000 1.099 59 V CA -1.057 61.327 62.300 0.140 0.000 0.989 59 V CB 1.992 33.880 31.823 0.108 0.000 1.040 59 V HN 0.842 nan 8.190 nan 0.000 0.434 60 R N 1.372 121.891 120.500 0.031 0.000 2.294 60 R HA 0.671 5.052 4.340 0.069 0.000 0.319 60 R C 0.113 176.316 176.300 -0.162 0.000 0.984 60 R CA 0.010 56.007 56.100 -0.172 0.000 0.861 60 R CB 1.848 32.100 30.300 -0.079 0.000 1.104 60 R HN 1.018 nan 8.270 nan 0.000 0.451 61 V N 0.648 120.386 119.914 -0.293 0.000 3.528 61 V HA 0.563 4.725 4.120 0.069 0.000 0.294 61 V C 0.236 176.226 176.094 -0.174 0.000 1.404 61 V CA 0.391 62.597 62.300 -0.157 0.000 1.065 61 V CB 0.536 32.276 31.823 -0.138 0.000 0.904 61 V HN 0.764 nan 8.190 nan 0.000 0.435 62 G N 0.525 109.024 108.800 -0.501 0.000 2.596 62 G HA2 0.431 4.432 3.960 0.069 0.000 0.296 62 G HA3 0.431 4.432 3.960 0.069 0.000 0.296 62 G C -1.411 172.735 174.900 -1.257 0.000 1.513 62 G CA -0.322 44.365 45.100 -0.689 0.000 0.851 62 G HN 0.421 nan 8.290 nan 0.000 0.548 63 E N 0.359 119.736 120.200 -1.371 0.000 2.366 63 E HA 0.467 4.859 4.350 0.069 0.000 0.266 63 E C 0.975 177.234 176.600 -0.568 0.000 1.015 63 E CA 1.033 56.822 56.400 -1.019 0.000 0.906 63 E CB 0.479 29.839 29.700 -0.566 0.000 0.979 63 E HN 1.110 nan 8.360 nan 0.000 0.443 64 S N 1.919 117.349 115.700 -0.450 0.000 2.691 64 S HA -0.192 4.319 4.470 0.069 0.000 0.262 64 S C 0.194 174.601 174.600 -0.322 0.000 1.284 64 S CA 1.129 59.189 58.200 -0.232 0.000 1.372 64 S CB -1.823 61.315 63.200 -0.104 0.000 1.693 64 S HN 0.637 nan 8.310 nan 0.000 0.647 65 I N 1.085 121.229 120.570 -0.709 0.000 2.436 65 I HA 0.581 4.792 4.170 0.069 0.000 0.289 65 I C -0.742 174.856 176.117 -0.865 0.000 1.010 65 I CA -0.571 60.401 61.300 -0.546 0.000 1.098 65 I CB 1.437 39.209 38.000 -0.379 0.000 1.266 65 I HN 0.058 nan 8.210 nan 0.000 0.434 66 Y N 4.001 124.009 120.300 -0.488 0.000 2.576 66 Y HA 0.568 5.158 4.550 0.067 0.000 0.346 66 Y C -0.254 175.341 175.900 -0.508 0.000 1.018 66 Y CA -1.057 56.654 58.100 -0.648 0.000 1.050 66 Y CB 2.089 39.657 38.460 -1.487 0.000 1.280 66 Y HN 0.391 nan 8.280 nan 0.000 0.474 67 K N 2.695 122.994 120.400 -0.169 0.000 2.427 67 K HA 0.754 5.115 4.320 0.069 0.000 0.252 67 K C -1.873 174.791 176.600 0.105 0.000 0.931 67 K CA -0.497 55.759 56.287 -0.051 0.000 0.793 67 K CB 1.378 33.861 32.500 -0.029 0.000 1.211 67 K HN 0.742 nan 8.250 nan 0.000 0.426 68 I N 1.412 122.114 120.570 0.219 0.000 2.498 68 I HA 0.419 4.630 4.170 0.069 0.000 0.290 68 I C -0.772 175.602 176.117 0.428 0.000 1.032 68 I CA -0.897 60.651 61.300 0.413 0.000 1.073 68 I CB 2.141 40.488 38.000 0.579 0.000 1.251 68 I HN 0.415 nan 8.210 nan 0.000 0.426 69 S N 4.444 120.437 115.700 0.488 0.000 2.549 69 S HA 0.786 5.297 4.470 0.069 0.000 0.280 69 S C -1.451 173.522 174.600 0.621 0.000 1.109 69 S CA -0.780 57.632 58.200 0.353 0.000 0.905 69 S CB 1.934 65.235 63.200 0.168 0.000 1.081 69 S HN 0.823 nan 8.310 nan 0.000 0.477 70 W N -0.282 121.145 121.300 0.212 0.000 2.989 70 W HA 0.743 5.437 4.660 0.056 0.000 0.344 70 W C -1.325 175.297 176.519 0.173 0.000 1.233 70 W CA -0.755 56.733 57.345 0.239 0.000 1.187 70 W CB 0.794 30.403 29.460 0.249 0.000 1.443 70 W HN 0.545 nan 8.180 nan 0.000 0.573 71 T N 1.196 115.995 114.554 0.408 0.000 2.912 71 T HA 0.485 4.877 4.350 0.069 0.000 0.288 71 T C -1.011 173.928 174.700 0.399 0.000 1.030 71 T CA -0.422 61.828 62.100 0.250 0.000 1.020 71 T CB 1.399 70.364 68.868 0.161 0.000 1.056 71 T HN 0.530 nan 8.240 nan 0.000 0.480 72 E N 2.869 123.264 120.200 0.325 0.000 2.235 72 E HA 0.289 4.680 4.350 0.069 0.000 0.265 72 E C -1.791 174.964 176.600 0.258 0.000 0.940 72 E CA -2.206 54.406 56.400 0.354 0.000 0.819 72 E CB 1.718 31.656 29.700 0.396 0.000 1.206 72 E HN 0.307 nan 8.360 nan 0.000 0.409 73 P HA -0.220 nan 4.420 nan 0.000 0.217 73 P C 1.290 178.731 177.300 0.235 0.000 1.148 73 P CA 1.751 64.956 63.100 0.174 0.000 0.834 73 P CB 0.006 31.785 31.700 0.133 0.000 0.783 74 T N -5.718 109.034 114.554 0.328 0.000 3.118 74 T HA 0.238 4.629 4.350 0.069 0.000 0.260 74 T C 1.540 176.526 174.700 0.477 0.000 1.139 74 T CA 0.741 63.147 62.100 0.510 0.000 1.085 74 T CB -0.751 68.407 68.868 0.483 0.000 0.934 74 T HN 0.257 nan 8.240 nan 0.000 0.518 75 G N 0.528 109.511 108.800 0.305 0.000 2.176 75 G HA2 -0.220 3.781 3.960 0.069 0.000 0.232 75 G HA3 -0.220 3.781 3.960 0.069 0.000 0.232 75 G C 0.186 175.184 174.900 0.163 0.000 0.986 75 G CA 0.034 45.270 45.100 0.228 0.000 0.643 75 G HN 0.710 nan 8.290 nan 0.000 0.522 76 T N 2.322 116.976 114.554 0.167 0.000 2.907 76 T HA 0.501 4.892 4.350 0.069 0.000 0.298 76 T C -0.290 174.420 174.700 0.017 0.000 1.017 76 T CA 0.197 62.350 62.100 0.087 0.000 1.118 76 T CB 1.358 70.282 68.868 0.095 0.000 0.948 76 T HN 0.285 nan 8.240 nan 0.000 0.531 77 D N 1.478 121.852 120.400 -0.043 0.000 2.340 77 D HA 0.605 5.286 4.640 0.069 0.000 0.240 77 D C -0.791 175.413 176.300 -0.160 0.000 1.001 77 D CA -0.382 53.548 54.000 -0.117 0.000 0.888 77 D CB 2.206 42.911 40.800 -0.158 0.000 1.310 77 D HN 0.209 nan 8.370 nan 0.000 0.474 78 V N 0.528 120.188 119.914 -0.423 0.000 2.668 78 V HA 0.402 4.564 4.120 0.069 0.000 0.304 78 V C -0.504 175.340 176.094 -0.416 0.000 1.071 78 V CA -0.645 61.293 62.300 -0.604 0.000 0.894 78 V CB 2.030 33.038 31.823 -1.358 0.000 1.008 78 V HN 0.500 nan 8.190 nan 0.000 0.425 79 S N 5.125 120.726 115.700 -0.164 0.000 2.596 79 S HA 0.785 5.296 4.470 0.069 0.000 0.318 79 S C -0.825 173.732 174.600 -0.071 0.000 1.097 79 S CA -0.460 57.701 58.200 -0.065 0.000 1.080 79 S CB 0.486 63.711 63.200 0.042 0.000 0.991 79 S HN 0.568 nan 8.310 nan 0.000 0.471 80 L N 5.083 126.290 121.223 -0.026 0.000 2.329 80 L HA 0.667 5.048 4.340 0.069 0.000 0.279 80 L C -0.462 176.302 176.870 -0.176 0.000 1.014 80 L CA -0.880 53.910 54.840 -0.084 0.000 0.814 80 L CB 1.415 43.496 42.059 0.036 0.000 1.257 80 L HN 0.394 nan 8.230 nan 0.000 0.424 81 I N 3.134 123.500 120.570 -0.340 0.000 2.404 81 I HA 0.379 4.590 4.170 0.069 0.000 0.293 81 I C -0.459 175.280 176.117 -0.629 0.000 0.992 81 I CA -0.611 60.483 61.300 -0.343 0.000 1.149 81 I CB 2.339 40.209 38.000 -0.217 0.000 1.315 81 I HN 0.256 nan 8.210 nan 0.000 0.446 82 V N 5.921 125.585 119.914 -0.418 0.000 2.326 82 V HA 0.283 4.445 4.120 0.069 0.000 0.281 82 V C 0.136 176.167 176.094 -0.105 0.000 1.015 82 V CA -0.740 61.399 62.300 -0.268 0.000 0.823 82 V CB 1.406 33.267 31.823 0.063 0.000 1.009 82 V HN 0.621 nan 8.190 nan 0.000 0.436 83 N N 4.714 123.378 118.700 -0.060 0.000 2.645 83 N HA 0.348 5.129 4.740 0.069 0.000 0.233 83 N C 0.813 176.350 175.510 0.045 0.000 1.058 83 N CA -0.160 52.874 53.050 -0.026 0.000 0.942 83 N CB 1.062 39.536 38.487 -0.023 0.000 1.210 83 N HN 0.613 nan 8.380 nan 0.000 0.512 84 L N 2.032 123.311 121.223 0.094 0.000 1.955 84 L HA -0.088 4.294 4.340 0.069 0.000 0.213 84 L C 2.466 179.373 176.870 0.062 0.000 1.072 84 L CA 1.639 56.549 54.840 0.116 0.000 0.755 84 L CB -0.832 41.336 42.059 0.181 0.000 0.888 84 L HN 0.524 nan 8.230 nan 0.000 0.432 85 G N -0.148 108.671 108.800 0.032 0.000 2.606 85 G HA2 -0.321 3.680 3.960 0.069 0.000 0.221 85 G HA3 -0.321 3.680 3.960 0.069 0.000 0.221 85 G C 1.126 176.028 174.900 0.003 0.000 1.152 85 G CA 1.601 46.704 45.100 0.005 0.000 0.765 85 G HN 0.385 nan 8.290 nan 0.000 0.595 86 D N -0.547 119.855 120.400 0.002 0.000 2.350 86 D HA 0.135 4.816 4.640 0.069 0.000 0.213 86 D C 1.213 177.527 176.300 0.024 0.000 1.031 86 D CA 0.805 54.808 54.000 0.005 0.000 0.861 86 D CB 0.274 41.071 40.800 -0.005 0.000 0.926 86 D HN 0.201 nan 8.370 nan 0.000 0.520 87 S N 0.187 115.914 115.700 0.045 0.000 3.697 87 S HA -0.217 4.294 4.470 0.069 0.000 0.388 87 S C -0.214 174.441 174.600 0.093 0.000 0.941 87 S CA -0.015 58.228 58.200 0.071 0.000 1.247 87 S CB -1.597 61.633 63.200 0.049 0.000 0.904 87 S HN 0.407 nan 8.310 nan 0.000 0.518 88 L N 2.556 123.845 121.223 0.110 0.000 2.386 88 L HA 0.869 5.250 4.340 0.069 0.000 0.271 88 L C -0.704 176.291 176.870 0.208 0.000 0.993 88 L CA -0.934 53.999 54.840 0.155 0.000 0.819 88 L CB 1.464 43.592 42.059 0.116 0.000 1.294 88 L HN 0.428 nan 8.230 nan 0.000 0.414 89 F N 4.262 124.290 119.950 0.130 0.000 2.507 89 F HA 0.482 5.048 4.527 0.067 0.000 0.325 89 F C -0.859 175.046 175.800 0.174 0.000 1.116 89 F CA -0.360 57.667 58.000 0.045 0.000 0.930 89 F CB 1.053 39.970 39.000 -0.139 0.000 1.146 89 F HN 0.462 nan 8.300 nan 0.000 0.447 90 H N 3.728 122.627 119.070 -0.284 0.000 2.667 90 H HA 0.584 5.181 4.556 0.068 0.000 0.353 90 H C -1.129 174.086 175.328 -0.187 0.000 1.072 90 H CA -0.493 55.432 56.048 -0.204 0.000 1.214 90 H CB 1.783 31.251 29.762 -0.490 0.000 1.600 90 H HN 0.859 nan 8.280 nan 0.000 0.527 91 G N 1.536 110.132 108.800 -0.341 0.000 2.482 91 G HA2 0.424 4.425 3.960 0.069 0.000 0.317 91 G HA3 0.424 4.425 3.960 0.069 0.000 0.317 91 G C -1.115 173.493 174.900 -0.486 0.000 1.241 91 G CA -0.654 44.361 45.100 -0.140 0.000 0.967 91 G HN 0.524 nan 8.290 nan 0.000 0.482 92 T N 0.275 114.614 114.554 -0.358 0.000 2.879 92 T HA 0.628 5.019 4.350 0.069 0.000 0.290 92 T C -0.964 173.397 174.700 -0.565 0.000 0.993 92 T CA -0.506 61.289 62.100 -0.509 0.000 0.975 92 T CB 0.679 69.258 68.868 -0.481 0.000 0.981 92 T HN 0.363 nan 8.240 nan 0.000 0.439 93 I N 5.029 125.197 120.570 -0.670 0.000 2.410 93 I HA 0.427 4.638 4.170 0.069 0.000 0.286 93 I C -0.941 174.791 176.117 -0.641 0.000 1.009 93 I CA -0.861 60.053 61.300 -0.644 0.000 1.111 93 I CB 1.528 39.055 38.000 -0.787 0.000 1.262 93 I HN 0.583 nan 8.210 nan 0.000 0.443 94 F N 6.380 126.116 119.950 -0.357 0.000 2.384 94 F HA 0.406 4.980 4.527 0.079 0.000 0.359 94 F C -0.165 175.554 175.800 -0.134 0.000 1.143 94 F CA -0.494 57.395 58.000 -0.185 0.000 1.216 94 F CB -0.190 38.744 39.000 -0.110 0.000 1.512 94 F HN 0.191 nan 8.300 nan 0.000 0.573 95 F N 3.352 123.346 119.950 0.074 0.000 2.396 95 F HA 0.434 4.999 4.527 0.063 0.000 0.343 95 F C -1.975 173.799 175.800 -0.043 0.000 1.104 95 F CA -2.952 55.036 58.000 -0.020 0.000 1.161 95 F CB 0.589 39.551 39.000 -0.064 0.000 1.146 95 F HN 0.198 nan 8.300 nan 0.000 0.522 96 P HA 0.096 nan 4.420 nan 0.000 0.271 96 P C 0.525 177.752 177.300 -0.122 0.000 1.218 96 P CA -0.261 62.812 63.100 -0.046 0.000 0.780 96 P CB 0.729 32.353 31.700 -0.128 0.000 0.901 97 R N 4.119 124.611 120.500 -0.013 0.000 2.103 97 R HA -0.162 4.219 4.340 0.069 0.000 0.242 97 R C 1.857 178.148 176.300 -0.016 0.000 1.142 97 R CA 2.074 58.182 56.100 0.013 0.000 0.960 97 R CB -1.348 28.999 30.300 0.079 0.000 0.858 97 R HN 0.727 nan 8.270 nan 0.000 0.439 98 W N -0.482 120.798 121.300 -0.032 0.000 2.402 98 W HA -0.029 4.657 4.660 0.043 0.000 0.286 98 W C 1.275 177.745 176.519 -0.081 0.000 1.221 98 W CA 0.747 58.059 57.345 -0.055 0.000 1.257 98 W CB -0.862 28.567 29.460 -0.053 0.000 1.120 98 W HN -0.075 nan 8.180 nan 0.000 0.551 99 V N 2.286 121.539 119.914 -1.101 0.000 2.407 99 V HA -0.333 3.828 4.120 0.069 0.000 0.248 99 V C 2.756 178.502 176.094 -0.580 0.000 1.055 99 V CA 2.041 63.738 62.300 -1.005 0.000 1.049 99 V CB -0.836 30.367 31.823 -1.034 0.000 0.662 99 V HN 0.041 nan 8.190 nan 0.000 0.455 100 M N 0.624 119.961 119.600 -0.438 0.000 2.080 100 M HA -0.143 4.378 4.480 0.069 0.000 0.260 100 M C 1.987 178.186 176.300 -0.169 0.000 1.068 100 M CA 1.683 56.818 55.300 -0.276 0.000 1.109 100 M CB -1.535 30.978 32.600 -0.146 0.000 1.342 100 M HN 0.429 nan 8.290 nan 0.000 0.405 101 N N 0.654 119.291 118.700 -0.106 0.000 2.354 101 N HA -0.051 4.731 4.740 0.069 0.000 0.179 101 N C -0.205 175.277 175.510 -0.046 0.000 1.021 101 N CA 0.624 53.646 53.050 -0.046 0.000 0.887 101 N CB -0.155 38.338 38.487 0.010 0.000 0.974 101 N HN 0.452 nan 8.380 nan 0.000 0.437 102 N N -0.007 118.657 118.700 -0.061 0.000 2.726 102 N HA 0.172 4.953 4.740 0.069 0.000 0.253 102 N C -2.353 173.099 175.510 -0.096 0.000 1.530 102 N CA -0.871 52.153 53.050 -0.043 0.000 0.772 102 N CB 1.931 40.427 38.487 0.015 0.000 1.220 102 N HN -0.009 nan 8.380 nan 0.000 0.508 103 P HA -0.108 nan 4.420 nan 0.000 0.226 103 P C 0.471 177.697 177.300 -0.122 0.000 1.153 103 P CA 1.104 64.069 63.100 -0.225 0.000 0.777 103 P CB 0.445 31.973 31.700 -0.287 0.000 0.794 104 E N 0.810 120.963 120.200 -0.078 0.000 2.058 104 E HA -0.149 4.242 4.350 0.069 0.000 0.194 104 E C -0.404 176.198 176.600 0.003 0.000 0.997 104 E CA 1.325 57.702 56.400 -0.040 0.000 0.801 104 E CB -2.574 27.105 29.700 -0.037 0.000 0.746 104 E HN 0.284 nan 8.360 nan 0.000 0.450 105 P HA -0.245 nan 4.420 nan 0.000 0.221 105 P C 1.218 178.649 177.300 0.219 0.000 1.151 105 P CA 2.508 65.669 63.100 0.102 0.000 0.843 105 P CB -0.156 31.558 31.700 0.024 0.000 0.778 106 T N -6.446 108.197 114.554 0.147 0.000 3.023 106 T HA 0.125 4.517 4.350 0.069 0.000 0.253 106 T C 0.521 175.285 174.700 0.106 0.000 1.038 106 T CA -0.087 62.118 62.100 0.175 0.000 0.962 106 T CB -0.452 68.492 68.868 0.127 0.000 1.018 106 T HN -0.239 nan 8.240 nan 0.000 0.521 107 V N 3.839 123.786 119.914 0.054 0.000 2.352 107 V HA 0.474 4.635 4.120 0.069 0.000 0.253 107 V C 0.622 176.737 176.094 0.035 0.000 1.083 107 V CA -0.765 61.563 62.300 0.047 0.000 0.993 107 V CB -1.490 30.340 31.823 0.012 0.000 1.111 107 V HN 0.897 nan 8.190 nan 0.000 0.490 108 C N 3.002 122.338 119.300 0.060 0.000 3.249 108 C HA 0.537 5.038 4.460 0.069 0.000 0.350 108 C C -0.530 174.524 174.990 0.107 0.000 1.431 108 C CA -1.191 57.865 59.018 0.063 0.000 1.209 108 C CB 1.200 28.848 27.740 -0.152 0.000 1.546 108 C HN 0.505 nan 8.230 nan 0.000 0.450 109 F N 2.480 122.370 119.950 -0.100 0.000 2.516 109 F HA 0.227 4.798 4.527 0.074 0.000 0.351 109 F C 1.656 177.285 175.800 -0.286 0.000 1.208 109 F CA 0.087 57.745 58.000 -0.570 0.000 1.073 109 F CB -0.035 38.698 39.000 -0.445 0.000 1.203 109 F HN 0.899 nan 8.300 nan 0.000 0.602 110 Q N 3.414 122.990 119.800 -0.372 0.000 2.181 110 Q HA -0.253 4.128 4.340 0.069 0.000 0.205 110 Q C 1.240 176.977 176.000 -0.438 0.000 0.980 110 Q CA 2.045 57.699 55.803 -0.248 0.000 0.862 110 Q CB 0.063 28.713 28.738 -0.147 0.000 0.905 110 Q HN 0.689 nan 8.270 nan 0.000 0.429 111 N N 0.955 119.083 118.700 -0.953 0.000 2.364 111 N HA -0.124 4.658 4.740 0.069 0.000 0.183 111 N C 0.544 175.635 175.510 -0.698 0.000 1.022 111 N CA 1.354 53.890 53.050 -0.857 0.000 0.883 111 N CB -0.086 37.707 38.487 -1.156 0.000 0.965 111 N HN 0.277 nan 8.380 nan 0.000 0.438 112 D N -0.885 119.053 120.400 -0.771 0.000 2.363 112 D HA -0.010 4.671 4.640 0.069 0.000 0.226 112 D C 0.257 176.109 176.300 -0.746 0.000 1.020 112 D CA 0.773 54.397 54.000 -0.627 0.000 0.892 112 D CB 0.097 40.578 40.800 -0.533 0.000 0.900 112 D HN 0.459 nan 8.370 nan 0.000 0.531 113 H N -1.210 117.726 119.070 -0.223 0.000 3.043 113 H HA 0.225 4.820 4.556 0.066 0.000 0.244 113 H C 1.422 176.664 175.328 -0.142 0.000 1.199 113 H CA -0.085 55.874 56.048 -0.148 0.000 0.956 113 H CB 0.518 30.220 29.762 -0.099 0.000 2.305 113 H HN 0.090 nan 8.280 nan 0.000 0.665 114 I N 1.327 121.839 120.570 -0.096 0.000 2.353 114 I HA -0.070 4.141 4.170 0.069 0.000 0.248 114 I C -0.665 175.415 176.117 -0.062 0.000 1.119 114 I CA 0.441 61.701 61.300 -0.067 0.000 1.417 114 I CB -0.738 37.210 38.000 -0.087 0.000 1.078 114 I HN 0.080 nan 8.210 nan 0.000 0.421 115 P HA -0.171 nan 4.420 nan 0.000 0.220 115 P C 1.704 178.914 177.300 -0.150 0.000 1.148 115 P CA 1.037 64.081 63.100 -0.093 0.000 0.803 115 P CB 0.085 31.733 31.700 -0.086 0.000 0.782 116 L N -1.886 119.229 121.223 -0.179 0.000 2.095 116 L HA -0.036 4.345 4.340 0.069 0.000 0.204 116 L C 2.099 178.609 176.870 -0.600 0.000 1.080 116 L CA 1.893 56.513 54.840 -0.367 0.000 0.759 116 L CB -1.014 40.894 42.059 -0.252 0.000 0.914 116 L HN -0.166 nan 8.230 nan 0.000 0.439 117 M N -0.007 119.434 119.600 -0.265 0.000 2.108 117 M HA -0.178 4.343 4.480 0.069 0.000 0.261 117 M C 2.035 178.329 176.300 -0.011 0.000 1.066 117 M CA 1.363 56.654 55.300 -0.015 0.000 1.107 117 M CB -1.678 31.002 32.600 0.134 0.000 1.356 117 M HN 0.354 nan 8.290 nan 0.000 0.406 118 N N -0.199 118.469 118.700 -0.053 0.000 2.166 118 N HA -0.107 4.674 4.740 0.069 0.000 0.186 118 N C 1.892 177.343 175.510 -0.097 0.000 1.019 118 N CA 1.347 54.379 53.050 -0.031 0.000 0.856 118 N CB -0.516 37.952 38.487 -0.030 0.000 0.993 118 N HN 0.294 nan 8.380 nan 0.000 0.426 119 S N -0.200 115.383 115.700 -0.194 0.000 2.383 119 S HA -0.081 4.430 4.470 0.069 0.000 0.229 119 S C 1.824 176.281 174.600 -0.238 0.000 1.030 119 S CA 0.965 59.027 58.200 -0.229 0.000 1.002 119 S CB -0.272 62.752 63.200 -0.293 0.000 0.829 119 S HN 0.451 nan 8.310 nan 0.000 0.467 120 Y N 0.720 120.793 120.300 -0.379 0.000 2.263 120 Y HA 0.044 4.633 4.550 0.064 0.000 0.292 120 Y C 2.789 177.963 175.900 -1.210 0.000 1.130 120 Y CA 0.742 58.343 58.100 -0.831 0.000 1.179 120 Y CB -0.144 37.603 38.460 -1.189 0.000 0.998 120 Y HN 0.188 nan 8.280 nan 0.000 0.532 121 R N 0.992 121.195 120.500 -0.495 0.000 2.105 121 R HA -0.225 4.156 4.340 0.069 0.000 0.239 121 R C 1.711 177.937 176.300 -0.123 0.000 1.135 121 R CA 1.927 57.968 56.100 -0.099 0.000 0.967 121 R CB -0.077 30.327 30.300 0.173 0.000 0.861 121 R HN 0.284 nan 8.270 nan 0.000 0.442 122 E N -0.368 119.747 120.200 -0.141 0.000 2.112 122 E HA -0.005 4.386 4.350 0.069 0.000 0.190 122 E C 1.648 178.190 176.600 -0.098 0.000 0.979 122 E CA 1.169 57.518 56.400 -0.085 0.000 0.814 122 E CB 0.046 29.697 29.700 -0.081 0.000 0.762 122 E HN 0.443 nan 8.360 nan 0.000 0.460 123 A N -0.015 122.709 122.820 -0.160 0.000 1.968 123 A HA 0.335 4.696 4.320 0.069 0.000 0.217 123 A C 1.298 178.817 177.584 -0.109 0.000 1.169 123 A CA 1.261 53.223 52.037 -0.125 0.000 0.638 123 A CB -0.636 18.281 19.000 -0.139 0.000 0.812 123 A HN 0.370 nan 8.150 nan 0.000 0.446 124 G N -1.485 107.213 108.800 -0.169 0.000 2.631 124 G HA2 0.041 4.042 3.960 0.069 0.000 0.504 124 G HA3 0.041 4.042 3.960 0.069 0.000 0.504 124 G C -3.227 171.689 174.900 0.027 0.000 1.306 124 G CA -0.382 44.690 45.100 -0.046 0.000 0.897 124 G HN 0.434 nan 8.290 nan 0.000 0.520 125 P HA 0.542 nan 4.420 nan 0.000 0.297 125 P C 0.721 178.095 177.300 0.123 0.000 1.319 125 P CA 0.450 63.619 63.100 0.114 0.000 0.810 125 P CB 1.355 33.122 31.700 0.111 0.000 0.947 126 A N 3.767 126.547 122.820 -0.067 0.000 1.940 126 A HA -0.104 4.257 4.320 0.069 0.000 0.219 126 A C 0.274 177.568 177.584 -0.484 0.000 1.176 126 A CA 1.479 53.278 52.037 -0.398 0.000 0.631 126 A CB -0.901 17.527 19.000 -0.953 0.000 0.814 126 A HN 0.569 nan 8.150 nan 0.000 0.446 127 Y N -0.943 119.437 120.300 0.133 0.000 2.485 127 Y HA 0.516 5.101 4.550 0.059 0.000 0.345 127 Y C -2.391 173.559 175.900 0.083 0.000 0.998 127 Y CA -3.474 54.684 58.100 0.096 0.000 1.059 127 Y CB 0.963 39.468 38.460 0.076 0.000 1.234 127 Y HN 0.007 nan 8.280 nan 0.000 0.461 128 P HA 0.134 nan 4.420 nan 0.000 0.279 128 P C -0.486 176.953 177.300 0.232 0.000 1.239 128 P CA -0.405 62.854 63.100 0.266 0.000 0.789 128 P CB 0.766 32.559 31.700 0.156 0.000 0.933 129 T N 2.075 116.808 114.554 0.299 0.000 2.871 129 T HA -0.000 4.391 4.350 0.069 0.000 0.296 129 T C 0.358 175.169 174.700 0.184 0.000 0.998 129 T CA 0.534 62.781 62.100 0.246 0.000 1.162 129 T CB -0.155 68.899 68.868 0.310 0.000 0.947 129 T HN 0.395 nan 8.240 nan 0.000 0.536 130 E N 3.121 123.425 120.200 0.173 0.000 2.167 130 E HA 0.366 4.757 4.350 0.069 0.000 0.284 130 E C -0.999 175.662 176.600 0.101 0.000 1.016 130 E CA -0.505 55.977 56.400 0.136 0.000 0.817 130 E CB 0.617 30.408 29.700 0.152 0.000 1.080 130 E HN 0.333 nan 8.360 nan 0.000 0.397 131 V N 6.118 126.033 119.914 0.001 0.000 2.350 131 V HA 0.298 4.459 4.120 0.069 0.000 0.276 131 V C -0.252 175.716 176.094 -0.212 0.000 1.028 131 V CA -0.769 61.417 62.300 -0.191 0.000 0.860 131 V CB 0.889 32.583 31.823 -0.215 0.000 0.990 131 V HN 0.635 nan 8.190 nan 0.000 0.453 132 I N 4.382 124.777 120.570 -0.291 0.000 2.306 132 I HA 0.365 4.576 4.170 0.069 0.000 0.288 132 I C -0.129 175.704 176.117 -0.473 0.000 1.036 132 I CA -0.375 60.728 61.300 -0.328 0.000 1.221 132 I CB 1.048 38.885 38.000 -0.273 0.000 1.385 132 I HN 0.664 nan 8.210 nan 0.000 0.472 133 D N 5.033 125.192 120.400 -0.401 0.000 2.471 133 D HA 0.569 5.250 4.640 0.069 0.000 0.245 133 D C -0.913 175.167 176.300 -0.367 0.000 1.116 133 D CA -0.238 53.529 54.000 -0.388 0.000 0.853 133 D CB 0.855 41.516 40.800 -0.232 0.000 1.123 133 D HN 0.370 nan 8.370 nan 0.000 0.540 134 E N 2.624 122.478 120.200 -0.576 0.000 2.321 134 E HA 0.309 4.700 4.350 0.069 0.000 0.281 134 E C -1.259 175.190 176.600 -0.252 0.000 0.910 134 E CA -0.625 55.572 56.400 -0.340 0.000 0.770 134 E CB 0.836 30.292 29.700 -0.407 0.000 1.225 134 E HN 0.213 nan 8.360 nan 0.000 0.417 135 F N 1.758 121.781 119.950 0.122 0.000 2.539 135 F HA 0.511 5.081 4.527 0.071 0.000 0.340 135 F C 0.842 176.789 175.800 0.244 0.000 1.185 135 F CA 0.727 58.867 58.000 0.233 0.000 1.333 135 F CB 0.806 39.928 39.000 0.203 0.000 1.152 135 F HN 0.443 nan 8.300 nan 0.000 0.602 136 A N 0.582 123.663 122.820 0.434 0.000 2.539 136 A HA 0.668 5.029 4.320 0.069 0.000 0.296 136 A C -0.981 176.698 177.584 0.158 0.000 1.073 136 A CA -0.737 51.385 52.037 0.142 0.000 0.700 136 A CB 0.995 19.779 19.000 -0.360 0.000 1.296 136 A HN 0.574 nan 8.150 nan 0.000 0.405 137 T N 2.176 116.775 114.554 0.074 0.000 2.743 137 T HA 0.440 4.831 4.350 0.069 0.000 0.293 137 T C 0.120 174.848 174.700 0.047 0.000 0.945 137 T CA 0.195 62.336 62.100 0.067 0.000 1.030 137 T CB 0.020 68.918 68.868 0.049 0.000 0.912 137 T HN 0.398 nan 8.240 nan 0.000 0.483 138 I N 3.892 124.507 120.570 0.076 0.000 2.436 138 I HA 0.089 4.300 4.170 0.069 0.000 0.289 138 I C 1.842 178.002 176.117 0.071 0.000 1.083 138 I CA -0.083 61.267 61.300 0.084 0.000 1.372 138 I CB 0.898 38.969 38.000 0.118 0.000 1.408 138 I HN 0.801 nan 8.210 nan 0.000 0.516 139 T N 3.147 117.745 114.554 0.073 0.000 3.037 139 T HA 0.194 4.585 4.350 0.069 0.000 0.251 139 T C 0.066 174.855 174.700 0.149 0.000 1.079 139 T CA 0.073 62.214 62.100 0.068 0.000 1.067 139 T CB 0.157 69.037 68.868 0.022 0.000 0.948 139 T HN 0.326 nan 8.240 nan 0.000 0.496 140 F N 1.258 121.169 119.950 -0.066 0.000 2.622 140 F HA 0.557 5.125 4.527 0.068 0.000 0.318 140 F C -2.164 173.588 175.800 -0.080 0.000 1.135 140 F CA -1.195 56.743 58.000 -0.104 0.000 1.015 140 F CB 1.801 40.682 39.000 -0.198 0.000 1.275 140 F HN -0.065 nan 8.300 nan 0.000 0.457 141 V N 5.635 125.191 119.914 -0.597 0.000 2.638 141 V HA 0.762 4.923 4.120 0.069 0.000 0.306 141 V C -0.859 174.823 176.094 -0.688 0.000 1.052 141 V CA -0.894 61.147 62.300 -0.432 0.000 0.885 141 V CB 1.921 33.643 31.823 -0.168 0.000 0.999 141 V HN 0.879 nan 8.190 nan 0.000 0.424 142 R N 1.305 121.559 120.500 -0.409 0.000 2.885 142 R HA 0.773 5.154 4.340 0.069 0.000 0.260 142 R C -1.476 174.811 176.300 -0.022 0.000 1.107 142 R CA -0.935 55.040 56.100 -0.209 0.000 0.978 142 R CB 1.729 31.957 30.300 -0.120 0.000 1.227 142 R HN 0.568 nan 8.270 nan 0.000 0.473 143 D N -0.247 120.160 120.400 0.011 0.000 2.391 143 D HA 0.286 4.967 4.640 0.069 0.000 0.245 143 D C -0.390 175.954 176.300 0.073 0.000 1.069 143 D CA -0.603 53.427 54.000 0.049 0.000 0.831 143 D CB 1.975 42.789 40.800 0.023 0.000 1.204 143 D HN 0.612 nan 8.370 nan 0.000 0.503 144 C N 2.665 122.037 119.300 0.120 0.000 3.183 144 C HA 0.531 5.032 4.460 0.069 0.000 0.285 144 C C 1.082 176.134 174.990 0.102 0.000 1.313 144 C CA 0.336 59.409 59.018 0.092 0.000 1.711 144 C CB -0.801 26.949 27.740 0.018 0.000 2.135 144 C HN 0.880 nan 8.230 nan 0.000 0.651 145 G N 1.259 110.126 108.800 0.111 0.000 2.860 145 G HA2 0.246 4.247 3.960 0.069 0.000 0.553 145 G HA3 0.246 4.247 3.960 0.069 0.000 0.553 145 G C -0.233 174.755 174.900 0.148 0.000 1.439 145 G CA -0.339 44.817 45.100 0.093 0.000 0.879 145 G HN 0.959 nan 8.290 nan 0.000 0.545 146 A N -0.296 122.575 122.820 0.085 0.000 2.287 146 A HA 0.711 5.072 4.320 0.069 0.000 0.273 146 A C 1.187 178.842 177.584 0.117 0.000 1.091 146 A CA 0.756 52.829 52.037 0.059 0.000 0.817 146 A CB -0.027 18.973 19.000 0.000 0.000 1.069 146 A HN 2.079 nan 8.150 nan 0.000 0.492 147 N N -0.468 118.298 118.700 0.109 0.000 2.696 147 N HA -0.189 4.593 4.740 0.069 0.000 0.249 147 N C -0.428 175.159 175.510 0.128 0.000 1.090 147 N CA 0.814 53.930 53.050 0.110 0.000 0.716 147 N CB -1.062 37.457 38.487 0.052 0.000 1.020 147 N HN 0.618 nan 8.380 nan 0.000 0.548 148 N N 1.311 120.133 118.700 0.203 0.000 2.437 148 N HA 0.059 4.840 4.740 0.069 0.000 0.243 148 N C 0.444 175.956 175.510 0.004 0.000 1.041 148 N CA 0.017 53.111 53.050 0.072 0.000 0.940 148 N CB 0.708 39.203 38.487 0.013 0.000 1.133 148 N HN 0.147 nan 8.380 nan 0.000 0.506 149 E N 1.186 121.388 120.200 0.003 0.000 2.489 149 E HA 0.061 4.452 4.350 0.069 0.000 0.193 149 E C 0.515 177.084 176.600 -0.051 0.000 1.057 149 E CA 0.257 56.660 56.400 0.006 0.000 0.866 149 E CB 0.296 30.015 29.700 0.032 0.000 0.916 149 E HN 0.487 nan 8.360 nan 0.000 0.500 150 S N 0.254 115.895 115.700 -0.098 0.000 2.528 150 S HA 0.001 4.512 4.470 0.069 0.000 0.219 150 S C 2.106 176.592 174.600 -0.189 0.000 0.985 150 S CA 0.012 58.142 58.200 -0.116 0.000 0.914 150 S CB 0.212 63.358 63.200 -0.090 0.000 0.776 150 S HN 0.018 nan 8.310 nan 0.000 0.526 151 V N 2.027 121.744 119.914 -0.328 0.000 2.244 151 V HA -0.004 4.157 4.120 0.069 0.000 0.244 151 V C 0.983 176.865 176.094 -0.353 0.000 1.042 151 V CA 1.235 63.229 62.300 -0.509 0.000 1.006 151 V CB -0.322 30.826 31.823 -1.125 0.000 0.641 151 V HN 0.479 nan 8.190 nan 0.000 0.446 152 I N 0.580 121.011 120.570 -0.232 0.000 2.361 152 I HA 0.438 4.649 4.170 0.069 0.000 0.282 152 I C 0.389 176.493 176.117 -0.021 0.000 1.075 152 I CA 0.094 61.353 61.300 -0.069 0.000 1.205 152 I CB 0.864 38.944 38.000 0.133 0.000 1.406 152 I HN 0.198 nan 8.210 nan 0.000 0.481 153 A N 4.916 127.610 122.820 -0.210 0.000 2.585 153 A HA 0.402 4.763 4.320 0.069 0.000 0.266 153 A C 0.272 177.549 177.584 -0.512 0.000 1.178 153 A CA -0.144 51.782 52.037 -0.185 0.000 0.966 153 A CB 0.088 19.017 19.000 -0.119 0.000 1.170 153 A HN 0.742 nan 8.150 nan 0.000 0.558 154 C N -2.877 115.775 119.300 -1.080 0.000 3.239 154 C HA 0.860 5.361 4.460 0.069 0.000 0.317 154 C C 0.409 174.254 174.990 -1.908 0.000 1.310 154 C CA -0.742 57.531 59.018 -1.241 0.000 1.371 154 C CB 0.744 28.116 27.740 -0.614 0.000 1.714 154 C HN 1.137 nan 8.230 nan 0.000 0.473 155 A N 1.198 123.086 122.820 -1.555 0.000 2.507 155 A HA 0.504 4.865 4.320 0.069 0.000 0.235 155 A C 1.595 178.688 177.584 -0.817 0.000 1.070 155 A CA 0.557 51.863 52.037 -1.219 0.000 0.768 155 A CB -0.272 18.462 19.000 -0.444 0.000 1.011 155 A HN 2.520 nan 8.150 nan 0.000 0.502 156 A N 1.284 123.675 122.820 -0.715 0.000 1.986 156 A HA -0.108 4.253 4.320 0.069 0.000 0.220 156 A C 2.127 179.445 177.584 -0.443 0.000 1.171 156 A CA 2.359 53.981 52.037 -0.691 0.000 0.640 156 A CB -0.905 17.647 19.000 -0.746 0.000 0.811 156 A HN 1.802 nan 8.150 nan 0.000 0.451 157 S N -1.547 113.954 115.700 -0.330 0.000 2.671 157 S HA 0.182 4.693 4.470 0.069 0.000 0.220 157 S C 0.737 175.209 174.600 -0.212 0.000 0.951 157 S CA 0.715 58.785 58.200 -0.216 0.000 0.932 157 S CB 0.112 63.223 63.200 -0.148 0.000 0.777 157 S HN 0.501 nan 8.310 nan 0.000 0.508 158 E N 0.432 120.460 120.200 -0.286 0.000 2.548 158 E HA 0.432 4.823 4.350 0.069 0.000 0.206 158 E C -0.373 176.081 176.600 -0.242 0.000 1.005 158 E CA -0.128 56.127 56.400 -0.242 0.000 0.951 158 E CB 0.390 29.921 29.700 -0.283 0.000 1.035 158 E HN 0.548 nan 8.360 nan 0.000 0.470 159 L N 1.313 122.370 121.223 -0.276 0.000 2.379 159 L HA 0.440 4.821 4.340 0.069 0.000 0.269 159 L C -1.951 174.835 176.870 -0.139 0.000 1.084 159 L CA -2.269 52.398 54.840 -0.288 0.000 0.802 159 L CB 0.579 42.315 42.059 -0.539 0.000 1.175 159 L HN -0.085 nan 8.230 nan 0.000 0.448 160 P HA 0.004 nan 4.420 nan 0.000 0.265 160 P C -0.072 177.242 177.300 0.023 0.000 1.187 160 P CA 0.035 63.134 63.100 -0.002 0.000 0.766 160 P CB 0.489 32.212 31.700 0.039 0.000 0.820 161 K N 1.984 122.387 120.400 0.006 0.000 2.366 161 K HA -0.074 4.287 4.320 0.069 0.000 0.198 161 K C 1.185 177.800 176.600 0.025 0.000 1.044 161 K CA 0.818 57.110 56.287 0.009 0.000 0.973 161 K CB -0.213 32.283 32.500 -0.007 0.000 0.767 161 K HN 0.526 nan 8.250 nan 0.000 0.475 162 N N 0.823 119.537 118.700 0.023 0.000 2.515 162 N HA -0.129 4.652 4.740 0.069 0.000 0.191 162 N C 0.171 175.692 175.510 0.018 0.000 1.182 162 N CA -0.094 52.962 53.050 0.010 0.000 0.879 162 N CB -0.668 37.810 38.487 -0.015 0.000 0.984 162 N HN -0.009 nan 8.380 nan 0.000 0.453 163 F N 3.240 123.132 119.950 -0.096 0.000 2.604 163 F HA 0.056 4.624 4.527 0.068 0.000 0.393 163 F C -1.658 174.027 175.800 -0.191 0.000 1.043 163 F CA -1.240 56.678 58.000 -0.136 0.000 1.227 163 F CB 0.663 39.611 39.000 -0.087 0.000 1.016 163 F HN 0.122 nan 8.300 nan 0.000 0.556 164 P HA 0.217 nan 4.420 nan 0.000 0.290 164 P C -0.787 176.083 177.300 -0.717 0.000 1.806 164 P CA -0.230 62.124 63.100 -1.243 0.000 1.273 164 P CB 0.491 30.879 31.700 -2.187 0.000 1.863 165 D N 0.019 120.208 120.400 -0.352 0.000 2.363 165 D HA -0.047 4.634 4.640 0.069 0.000 0.226 165 D C 1.068 177.294 176.300 -0.123 0.000 1.020 165 D CA 0.479 54.361 54.000 -0.197 0.000 0.892 165 D CB -0.077 40.657 40.800 -0.111 0.000 0.900 165 D HN 0.498 nan 8.370 nan 0.000 0.531 166 N N 0.260 118.881 118.700 -0.131 0.000 2.254 166 N HA 0.159 4.940 4.740 0.069 0.000 0.252 166 N C 0.104 175.579 175.510 -0.058 0.000 1.311 166 N CA -0.720 52.291 53.050 -0.064 0.000 0.931 166 N CB -0.212 38.257 38.487 -0.031 0.000 1.088 166 N HN -0.243 nan 8.380 nan 0.000 0.421 167 L N 0.000 121.215 121.223 -0.013 0.000 2.949 167 L HA 0.000 4.381 4.340 0.069 0.000 0.249 167 L CA 0.000 54.859 54.840 0.032 0.000 0.813 167 L CB 0.000 41.896 42.059 -0.272 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502