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 2cx3_1_B DATA FIRST_RESID 3 DATA SEQUENCE GLVELGEKAP DFTLPNQDFE PVNLYEVLKR GRPAVLIFFP AAFSPVcTKE DATA SEQUENCE LcTFRDKXAQ LEKANAEVLA ISVDSPWCLK KFKDENRLAF NLLSDYNREV DATA SEQUENCE IKLYNVYHED LKGLKXVAKR AVFIVKPDGT VAYKWVTDNP LNEPDYDEVV DATA SEQUENCE REANKIAGEL V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.874 174.900 -0.044 0.000 0.946 3 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 4 L N 1.722 122.911 121.223 -0.056 0.000 2.346 4 L HA 0.863 5.203 4.340 -0.000 0.000 0.274 4 L C -0.629 176.179 176.870 -0.103 0.000 1.007 4 L CA -0.993 53.800 54.840 -0.078 0.000 0.818 4 L CB 2.261 44.284 42.059 -0.060 0.000 1.284 4 L HN 0.316 nan 8.230 nan 0.000 0.424 5 V N 3.643 123.467 119.914 -0.150 0.000 2.407 5 V HA 0.629 4.749 4.120 -0.000 0.000 0.278 5 V C -0.181 175.910 176.094 -0.004 0.000 1.037 5 V CA -0.408 61.801 62.300 -0.153 0.000 0.900 5 V CB 1.081 32.650 31.823 -0.423 0.000 0.983 5 V HN 0.853 nan 8.190 nan 0.000 0.459 6 E N 2.688 122.898 120.200 0.016 0.000 2.392 6 E HA 0.504 4.854 4.350 -0.000 0.000 0.269 6 E C -0.858 175.770 176.600 0.047 0.000 0.924 6 E CA -0.800 55.617 56.400 0.028 0.000 0.784 6 E CB 1.599 31.295 29.700 -0.007 0.000 1.292 6 E HN 0.475 nan 8.360 nan 0.000 0.447 7 L N 2.102 123.340 121.223 0.024 0.000 2.536 7 L HA 0.095 4.434 4.340 -0.000 0.000 0.294 7 L C 1.384 178.278 176.870 0.039 0.000 1.257 7 L CA 2.599 57.457 54.840 0.031 0.000 0.850 7 L CB -0.291 41.766 42.059 -0.004 0.000 1.105 7 L HN 0.917 nan 8.230 nan 0.000 0.517 8 G N 3.503 112.336 108.800 0.054 0.000 2.674 8 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.236 8 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.236 8 G C 0.567 175.493 174.900 0.044 0.000 1.178 8 G CA 0.584 45.712 45.100 0.045 0.000 0.721 8 G HN 0.684 nan 8.290 nan 0.000 0.515 9 E N 0.904 121.127 120.200 0.039 0.000 2.428 9 E HA 0.383 4.733 4.350 -0.000 0.000 0.257 9 E C 0.499 177.128 176.600 0.048 0.000 1.197 9 E CA -0.001 56.418 56.400 0.032 0.000 0.974 9 E CB 0.416 30.126 29.700 0.017 0.000 0.976 9 E HN 0.407 nan 8.360 nan 0.000 0.463 10 K N 0.647 121.071 120.400 0.041 0.000 2.258 10 K HA 0.302 4.622 4.320 -0.000 0.000 0.284 10 K C -0.918 175.730 176.600 0.080 0.000 1.051 10 K CA -0.408 55.915 56.287 0.061 0.000 0.923 10 K CB 0.818 33.346 32.500 0.047 0.000 1.046 10 K HN 0.519 nan 8.250 nan 0.000 0.474 11 A N 6.019 128.919 122.820 0.133 0.000 2.488 11 A HA 0.242 4.562 4.320 -0.000 0.000 0.249 11 A C -2.276 175.429 177.584 0.202 0.000 1.083 11 A CA -1.136 50.989 52.037 0.147 0.000 0.768 11 A CB -0.271 18.902 19.000 0.288 0.000 1.017 11 A HN 0.571 nan 8.150 nan 0.000 0.496 12 P HA 0.144 nan 4.420 nan 0.000 0.271 12 P C -0.352 176.943 177.300 -0.007 0.000 1.216 12 P CA -0.131 62.991 63.100 0.038 0.000 0.771 12 P CB 0.634 32.305 31.700 -0.049 0.000 0.864 13 D N 2.189 122.344 120.400 -0.409 0.000 2.360 13 D HA 0.450 5.090 4.640 -0.000 0.000 0.242 13 D C -0.649 175.500 176.300 -0.250 0.000 1.184 13 D CA 0.418 53.890 54.000 -0.881 0.000 0.930 13 D CB 0.175 40.200 40.800 -1.292 0.000 1.161 13 D HN 0.268 nan 8.370 nan 0.000 0.447 14 F N -2.289 117.527 119.950 -0.222 0.000 2.829 14 F HA 0.475 5.002 4.527 -0.000 0.000 0.319 14 F C -1.751 173.999 175.800 -0.083 0.000 1.153 14 F CA -0.983 56.959 58.000 -0.097 0.000 0.912 14 F CB 0.766 39.752 39.000 -0.024 0.000 1.292 14 F HN 0.126 nan 8.300 nan 0.000 0.447 15 T N 3.057 117.811 114.554 0.332 0.000 2.928 15 T HA 0.752 5.102 4.350 -0.000 0.000 0.296 15 T C -1.042 173.777 174.700 0.198 0.000 1.000 15 T CA -0.507 61.718 62.100 0.209 0.000 0.989 15 T CB 1.451 70.362 68.868 0.070 0.000 1.005 15 T HN 0.742 nan 8.240 nan 0.000 0.442 16 L N 3.517 124.844 121.223 0.174 0.000 2.350 16 L HA 0.621 4.961 4.340 -0.000 0.000 0.260 16 L C -2.615 174.258 176.870 0.006 0.000 1.015 16 L CA -2.819 52.053 54.840 0.054 0.000 0.821 16 L CB 2.862 44.918 42.059 -0.005 0.000 1.370 16 L HN 0.342 nan 8.230 nan 0.000 0.416 17 P HA 0.198 nan 4.420 nan 0.000 0.282 17 P C -1.493 175.706 177.300 -0.168 0.000 1.249 17 P CA -0.564 62.464 63.100 -0.121 0.000 0.806 17 P CB 0.628 32.200 31.700 -0.214 0.000 0.984 18 N N 1.736 120.343 118.700 -0.155 0.000 2.530 18 N HA 0.084 4.824 4.740 -0.000 0.000 0.283 18 N C 0.822 176.189 175.510 -0.239 0.000 1.238 18 N CA -0.533 52.436 53.050 -0.135 0.000 0.971 18 N CB 0.058 38.514 38.487 -0.052 0.000 1.195 18 N HN 0.153 nan 8.380 nan 0.000 0.583 19 Q N -0.470 119.234 119.800 -0.160 0.000 2.290 19 Q HA -0.138 4.202 4.340 -0.000 0.000 0.211 19 Q C -0.221 175.659 176.000 -0.200 0.000 0.991 19 Q CA 1.885 57.585 55.803 -0.172 0.000 0.893 19 Q CB -0.377 28.330 28.738 -0.053 0.000 0.913 19 Q HN 0.603 nan 8.270 nan 0.000 0.428 20 D N -1.250 119.077 120.400 -0.123 0.000 2.525 20 D HA 0.156 4.796 4.640 -0.000 0.000 0.229 20 D C -0.462 175.885 176.300 0.077 0.000 1.202 20 D CA -0.278 53.719 54.000 -0.006 0.000 0.828 20 D CB -0.010 40.805 40.800 0.025 0.000 1.008 20 D HN 0.142 nan 8.370 nan 0.000 0.493 21 F N 0.642 120.494 119.950 -0.163 0.000 2.987 21 F HA -0.273 4.254 4.527 -0.000 0.000 0.309 21 F C 0.586 176.329 175.800 -0.095 0.000 0.724 21 F CA 0.612 58.511 58.000 -0.168 0.000 1.079 21 F CB -1.684 37.191 39.000 -0.209 0.000 1.432 21 F HN -0.015 nan 8.300 nan 0.000 0.351 22 E N 1.309 121.534 120.200 0.043 0.000 2.316 22 E HA 0.194 4.544 4.350 -0.000 0.000 0.275 22 E C -2.099 174.510 176.600 0.016 0.000 1.029 22 E CA -1.660 54.761 56.400 0.035 0.000 0.871 22 E CB 0.591 30.305 29.700 0.022 0.000 1.022 22 E HN -0.100 nan 8.360 nan 0.000 0.418 23 P HA 0.027 nan 4.420 nan 0.000 0.271 23 P C -1.104 176.209 177.300 0.022 0.000 1.216 23 P CA -0.090 63.025 63.100 0.024 0.000 0.776 23 P CB 0.706 32.423 31.700 0.028 0.000 0.881 24 V N 3.655 123.588 119.914 0.031 0.000 2.462 24 V HA 0.246 4.366 4.120 -0.000 0.000 0.288 24 V C -0.113 175.991 176.094 0.017 0.000 1.020 24 V CA -0.671 61.647 62.300 0.029 0.000 0.857 24 V CB 1.241 33.089 31.823 0.042 0.000 1.013 24 V HN 0.564 nan 8.190 nan 0.000 0.431 25 N N 3.899 122.579 118.700 -0.033 0.000 2.444 25 N HA 0.135 4.875 4.740 -0.000 0.000 0.271 25 N C 0.937 176.319 175.510 -0.214 0.000 1.069 25 N CA -0.550 52.428 53.050 -0.120 0.000 0.965 25 N CB 1.843 40.286 38.487 -0.074 0.000 1.092 25 N HN 0.599 nan 8.380 nan 0.000 0.476 26 L N 6.540 127.447 121.223 -0.527 0.000 1.971 26 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 26 L C 1.528 178.352 176.870 -0.076 0.000 1.072 26 L CA 1.944 56.480 54.840 -0.506 0.000 0.758 26 L CB -1.073 40.382 42.059 -1.007 0.000 0.889 26 L HN 0.626 nan 8.230 nan 0.000 0.433 27 Y N 0.241 120.419 120.300 -0.203 0.000 2.256 27 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 27 Y C 2.749 178.607 175.900 -0.071 0.000 1.155 27 Y CA 1.335 59.372 58.100 -0.104 0.000 1.203 27 Y CB -0.920 37.493 38.460 -0.078 0.000 0.980 27 Y HN 0.507 nan 8.280 nan 0.000 0.530 28 E N -0.306 119.946 120.200 0.088 0.000 2.268 28 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 28 E C 2.007 178.623 176.600 0.027 0.000 0.995 28 E CA 0.733 57.159 56.400 0.043 0.000 0.836 28 E CB 0.109 29.820 29.700 0.017 0.000 0.763 28 E HN 0.204 nan 8.360 nan 0.000 0.491 29 V N 0.584 120.510 119.914 0.020 0.000 2.446 29 V HA -0.151 3.969 4.120 -0.000 0.000 0.244 29 V C 2.193 178.303 176.094 0.026 0.000 1.039 29 V CA 0.930 63.240 62.300 0.018 0.000 1.045 29 V CB -0.216 31.611 31.823 0.008 0.000 0.681 29 V HN 0.320 nan 8.190 nan 0.000 0.459 30 L N -0.174 121.072 121.223 0.038 0.000 2.141 30 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 30 L C 2.400 179.273 176.870 0.005 0.000 1.094 30 L CA 1.332 56.188 54.840 0.026 0.000 0.763 30 L CB -0.432 41.640 42.059 0.023 0.000 0.908 30 L HN 0.253 nan 8.230 nan 0.000 0.437 31 K N 0.144 120.548 120.400 0.008 0.000 2.515 31 K HA -0.083 4.237 4.320 -0.000 0.000 0.196 31 K C 1.967 178.570 176.600 0.004 0.000 1.038 31 K CA 0.649 56.936 56.287 -0.001 0.000 0.967 31 K CB 0.063 32.569 32.500 0.009 0.000 0.780 31 K HN 0.163 nan 8.250 nan 0.000 0.483 32 R N -1.724 118.782 120.500 0.010 0.000 2.236 32 R HA 0.059 4.399 4.340 -0.000 0.000 0.208 32 R C 1.138 177.443 176.300 0.009 0.000 1.036 32 R CA 0.856 56.963 56.100 0.011 0.000 1.001 32 R CB 0.344 30.654 30.300 0.016 0.000 0.896 32 R HN 0.419 nan 8.270 nan 0.000 0.464 33 G N 0.473 109.278 108.800 0.007 0.000 2.352 33 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.204 33 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.204 33 G C 0.125 175.031 174.900 0.009 0.000 1.004 33 G CA -0.471 44.633 45.100 0.006 0.000 0.648 33 G HN 0.227 nan 8.290 nan 0.000 0.491 34 R N 1.002 121.511 120.500 0.015 0.000 2.691 34 R HA 0.619 4.959 4.340 -0.000 0.000 0.259 34 R C -2.645 173.672 176.300 0.027 0.000 1.048 34 R CA -1.839 54.272 56.100 0.019 0.000 1.086 34 R CB 0.806 31.119 30.300 0.021 0.000 1.166 34 R HN 0.109 nan 8.270 nan 0.000 0.526 35 P HA 0.147 nan 4.420 nan 0.000 0.274 35 P C -1.357 175.978 177.300 0.059 0.000 1.246 35 P CA -0.283 62.846 63.100 0.048 0.000 0.795 35 P CB 0.874 32.603 31.700 0.048 0.000 1.006 36 A N 1.430 124.301 122.820 0.085 0.000 2.303 36 A HA 0.541 4.861 4.320 -0.000 0.000 0.320 36 A C -0.847 176.813 177.584 0.128 0.000 1.192 36 A CA -0.559 51.534 52.037 0.094 0.000 0.821 36 A CB 0.531 19.592 19.000 0.101 0.000 1.188 36 A HN 0.315 nan 8.150 nan 0.000 0.492 37 V N 4.320 124.293 119.914 0.098 0.000 2.347 37 V HA 0.324 4.444 4.120 -0.000 0.000 0.280 37 V C -0.281 175.884 176.094 0.118 0.000 1.021 37 V CA -0.174 62.201 62.300 0.125 0.000 0.847 37 V CB 0.878 32.735 31.823 0.057 0.000 0.990 37 V HN 0.732 nan 8.190 nan 0.000 0.444 38 L N 6.369 127.728 121.223 0.225 0.000 2.272 38 L HA 0.619 4.959 4.340 -0.000 0.000 0.289 38 L C -0.930 176.086 176.870 0.244 0.000 1.032 38 L CA -0.532 54.404 54.840 0.159 0.000 0.810 38 L CB 1.467 43.652 42.059 0.210 0.000 1.205 38 L HN 0.430 nan 8.230 nan 0.000 0.422 39 I N 3.511 124.119 120.570 0.062 0.000 2.410 39 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 39 I C -0.430 175.782 176.117 0.159 0.000 1.009 39 I CA -0.072 61.360 61.300 0.221 0.000 1.111 39 I CB 1.196 39.299 38.000 0.172 0.000 1.262 39 I HN 0.197 nan 8.210 nan 0.000 0.443 40 F N 7.005 127.128 119.950 0.290 0.000 2.421 40 F HA 0.699 5.226 4.527 -0.000 0.000 0.337 40 F C -0.057 175.952 175.800 0.349 0.000 1.105 40 F CA -0.709 57.423 58.000 0.220 0.000 1.049 40 F CB 1.121 40.186 39.000 0.108 0.000 1.139 40 F HN 0.311 nan 8.300 nan 0.000 0.479 41 F N 2.162 122.242 119.950 0.216 0.000 2.591 41 F HA 0.561 5.088 4.527 -0.000 0.000 0.309 41 F C -2.383 173.485 175.800 0.113 0.000 1.098 41 F CA -2.471 55.629 58.000 0.167 0.000 0.937 41 F CB 1.124 40.202 39.000 0.129 0.000 1.250 41 F HN 0.162 nan 8.300 nan 0.000 0.447 42 P HA -0.123 nan 4.420 nan 0.000 0.212 42 P C 0.085 177.326 177.300 -0.098 0.000 1.174 42 P CA 2.340 65.464 63.100 0.040 0.000 0.934 42 P CB 0.133 31.895 31.700 0.102 0.000 0.791 43 A N -1.840 120.992 122.820 0.021 0.000 2.604 43 A HA 0.649 4.969 4.320 -0.000 0.000 0.295 43 A C -0.975 176.664 177.584 0.092 0.000 1.067 43 A CA -0.285 51.739 52.037 -0.023 0.000 0.683 43 A CB 1.037 20.041 19.000 0.007 0.000 1.281 43 A HN 0.287 nan 8.150 nan 0.000 0.407 44 A N 0.143 122.910 122.820 -0.089 0.000 2.386 44 A HA 0.649 4.969 4.320 -0.000 0.000 0.248 44 A C 0.211 177.607 177.584 -0.314 0.000 1.082 44 A CA 0.423 52.047 52.037 -0.689 0.000 0.789 44 A CB -0.859 17.473 19.000 -1.114 0.000 1.025 44 A HN 1.837 nan 8.150 nan 0.000 0.490 45 F N -0.096 119.829 119.950 -0.043 0.000 3.057 45 F HA -0.195 4.332 4.527 -0.000 0.000 0.287 45 F C 0.851 176.877 175.800 0.375 0.000 0.834 45 F CA 0.815 58.999 58.000 0.308 0.000 1.147 45 F CB -1.607 37.524 39.000 0.217 0.000 1.245 45 F HN 0.591 nan 8.300 nan 0.000 0.509 46 S N 1.238 117.139 115.700 0.336 0.000 2.509 46 S HA 0.696 5.166 4.470 -0.000 0.000 0.297 46 S C -1.935 172.641 174.600 -0.041 0.000 1.118 46 S CA -1.338 56.971 58.200 0.182 0.000 1.074 46 S CB 1.722 64.991 63.200 0.115 0.000 1.038 46 S HN 0.063 nan 8.310 nan 0.000 0.498 47 P HA 0.427 nan 4.420 nan 0.000 0.281 47 P C -0.910 176.221 177.300 -0.281 0.000 1.264 47 P CA -0.605 62.047 63.100 -0.748 0.000 0.824 47 P CB 1.048 32.100 31.700 -1.080 0.000 1.092 48 V N -1.485 118.300 119.914 -0.215 0.000 2.581 48 V HA 0.705 4.825 4.120 -0.000 0.000 0.303 48 V C -0.277 175.780 176.094 -0.061 0.000 1.041 48 V CA -0.585 61.675 62.300 -0.065 0.000 0.907 48 V CB 0.882 32.711 31.823 0.009 0.000 0.994 48 V HN 0.655 nan 8.190 nan 0.000 0.442 49 c N 2.657 121.244 118.600 -0.022 0.000 2.889 49 c HA 0.926 5.496 4.570 -0.000 0.000 0.307 49 c C 0.911 175.006 174.090 0.008 0.000 1.251 49 c CA 0.302 56.624 56.329 -0.012 0.000 1.593 49 c CB 1.852 44.353 42.510 -0.015 0.000 2.104 49 c HN 1.245 nan 8.230 nan 0.000 0.476 50 T N -0.680 113.880 114.554 0.010 0.000 2.765 50 T HA 0.329 4.679 4.350 -0.000 0.000 0.251 50 T C 1.075 175.783 174.700 0.014 0.000 1.027 50 T CA -0.123 61.986 62.100 0.015 0.000 1.030 50 T CB 0.084 68.961 68.868 0.016 0.000 1.935 50 T HN 0.517 nan 8.240 nan 0.000 0.563 51 K N 1.501 121.909 120.400 0.014 0.000 2.520 51 K HA -0.132 4.188 4.320 -0.000 0.000 0.197 51 K C 1.328 177.935 176.600 0.012 0.000 1.044 51 K CA 2.323 58.617 56.287 0.013 0.000 0.938 51 K CB -0.125 32.383 32.500 0.012 0.000 0.767 51 K HN 0.728 nan 8.250 nan 0.000 0.481 52 E N -2.607 117.600 120.200 0.012 0.000 1.555 52 E HA -0.097 4.253 4.350 -0.000 0.000 0.232 52 E C -0.225 176.383 176.600 0.013 0.000 1.063 52 E CA -0.214 56.193 56.400 0.012 0.000 1.393 52 E CB -1.117 28.591 29.700 0.013 0.000 4.318 52 E HN 0.075 nan 8.360 nan 0.000 0.821 53 L N 3.869 125.102 121.223 0.016 0.000 2.654 53 L HA 0.234 4.574 4.340 -0.000 0.000 0.271 53 L C -0.662 176.215 176.870 0.012 0.000 1.169 53 L CA 0.097 54.949 54.840 0.019 0.000 0.947 53 L CB -0.030 42.043 42.059 0.023 0.000 1.232 53 L HN 0.373 nan 8.230 nan 0.000 0.486 54 c N 4.239 122.845 118.600 0.010 0.000 2.341 54 c HA 0.890 5.460 4.570 -0.000 0.000 0.338 54 c C 0.520 174.606 174.090 -0.006 0.000 1.257 54 c CA -0.103 56.214 56.329 -0.020 0.000 1.883 54 c CB 0.571 43.062 42.510 -0.032 0.000 2.334 54 c HN 0.978 nan 8.230 nan 0.000 0.524 55 T N -0.881 113.641 114.554 -0.054 0.000 2.762 55 T HA 0.546 4.896 4.350 -0.000 0.000 0.301 55 T C -0.456 174.178 174.700 -0.110 0.000 1.299 55 T CA -0.442 61.675 62.100 0.029 0.000 1.005 55 T CB 0.762 69.682 68.868 0.087 0.000 1.377 55 T HN 0.221 nan 8.240 nan 0.000 0.504 56 F N 0.242 120.244 119.950 0.088 0.000 2.684 56 F HA 0.434 4.961 4.527 -0.000 0.000 0.298 56 F C 1.471 177.327 175.800 0.093 0.000 1.120 56 F CA -0.825 57.241 58.000 0.110 0.000 1.332 56 F CB 0.263 39.339 39.000 0.126 0.000 0.986 56 F HN 0.337 nan 8.300 nan 0.000 0.524 57 R N 1.594 122.197 120.500 0.172 0.000 2.893 57 R HA 0.088 4.428 4.340 -0.000 0.000 0.243 57 R C -0.999 175.369 176.300 0.114 0.000 1.481 57 R CA -0.033 56.142 56.100 0.126 0.000 1.250 57 R CB -0.555 29.802 30.300 0.095 0.000 1.213 57 R HN 0.027 nan 8.270 nan 0.000 0.609 58 D N 2.874 123.348 120.400 0.123 0.000 2.392 58 D HA 0.175 4.815 4.640 -0.000 0.000 0.228 58 D C -0.669 175.665 176.300 0.057 0.000 1.074 58 D CA -0.555 53.524 54.000 0.133 0.000 0.838 58 D CB 0.913 41.803 40.800 0.150 0.000 1.067 58 D HN 0.247 nan 8.370 nan 0.000 0.511 62 Q N 0.188 119.944 119.800 -0.073 0.000 2.436 62 Q HA 0.139 4.478 4.340 -0.000 0.000 0.209 62 Q C 1.334 177.334 176.000 -0.001 0.000 0.965 62 Q CA 0.800 56.591 55.803 -0.019 0.000 0.910 62 Q CB -0.150 28.593 28.738 0.009 0.000 0.980 62 Q HN 0.751 nan 8.270 nan 0.000 0.491 63 L N 0.473 121.674 121.223 -0.036 0.000 2.456 63 L HA -0.132 4.208 4.340 -0.000 0.000 0.224 63 L C 1.505 178.380 176.870 0.009 0.000 1.148 63 L CA 0.777 55.581 54.840 -0.061 0.000 0.825 63 L CB -0.205 41.691 42.059 -0.271 0.000 0.937 63 L HN 0.246 nan 8.230 nan 0.000 0.450 64 E N 0.201 120.465 120.200 0.107 0.000 2.418 64 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 64 E C 1.759 178.392 176.600 0.055 0.000 1.026 64 E CA 0.510 56.988 56.400 0.130 0.000 0.862 64 E CB 0.090 29.864 29.700 0.124 0.000 0.799 64 E HN 0.452 nan 8.360 nan 0.000 0.518 65 K N 0.838 121.257 120.400 0.031 0.000 2.296 65 K HA 0.073 4.393 4.320 -0.000 0.000 0.200 65 K C 0.834 177.439 176.600 0.008 0.000 1.048 65 K CA 0.222 56.518 56.287 0.015 0.000 0.966 65 K CB 0.198 32.703 32.500 0.008 0.000 0.754 65 K HN -0.005 nan 8.250 nan 0.000 0.466 66 A N 1.781 124.604 122.820 0.005 0.000 2.407 66 A HA 0.068 4.388 4.320 -0.000 0.000 0.248 66 A C 0.181 177.768 177.584 0.005 0.000 1.082 66 A CA -0.254 51.781 52.037 -0.003 0.000 0.785 66 A CB 0.173 19.165 19.000 -0.013 0.000 1.020 66 A HN 0.163 nan 8.150 nan 0.000 0.489 67 N N 0.681 119.382 118.700 0.002 0.000 2.802 67 N HA 0.395 5.135 4.740 -0.000 0.000 0.288 67 N C -0.415 175.102 175.510 0.012 0.000 1.268 67 N CA 0.627 53.681 53.050 0.007 0.000 1.035 67 N CB 0.090 38.578 38.487 0.003 0.000 1.353 67 N HN 0.766 nan 8.380 nan 0.000 0.522 68 A N 0.020 122.850 122.820 0.015 0.000 2.587 68 A HA 0.410 4.730 4.320 -0.000 0.000 0.293 68 A C -0.714 176.886 177.584 0.026 0.000 1.087 68 A CA -0.669 51.382 52.037 0.023 0.000 0.692 68 A CB 1.419 20.434 19.000 0.026 0.000 1.291 68 A HN 0.163 nan 8.150 nan 0.000 0.407 69 E N 0.657 120.877 120.200 0.034 0.000 2.166 69 E HA 0.415 4.765 4.350 -0.000 0.000 0.279 69 E C -0.737 175.880 176.600 0.028 0.000 1.095 69 E CA 0.236 56.660 56.400 0.040 0.000 0.888 69 E CB 0.433 30.158 29.700 0.042 0.000 1.041 69 E HN 0.394 nan 8.360 nan 0.000 0.414 70 V N 6.618 126.536 119.914 0.008 0.000 2.498 70 V HA 0.256 4.376 4.120 -0.000 0.000 0.279 70 V C 0.114 176.179 176.094 -0.049 0.000 1.048 70 V CA -0.450 61.791 62.300 -0.097 0.000 0.967 70 V CB 0.721 32.341 31.823 -0.338 0.000 0.988 70 V HN 0.593 nan 8.190 nan 0.000 0.473 71 L N 5.027 126.216 121.223 -0.058 0.000 2.427 71 L HA 0.631 4.971 4.340 -0.000 0.000 0.264 71 L C 0.230 177.065 176.870 -0.058 0.000 0.989 71 L CA -0.462 54.378 54.840 -0.001 0.000 0.865 71 L CB 1.523 43.600 42.059 0.030 0.000 1.209 71 L HN 0.708 nan 8.230 nan 0.000 0.430 72 A N 5.214 128.050 122.820 0.026 0.000 2.366 72 A HA 0.792 5.111 4.320 -0.000 0.000 0.272 72 A C -0.347 177.304 177.584 0.110 0.000 1.135 72 A CA -0.095 52.009 52.037 0.112 0.000 0.804 72 A CB 0.277 19.441 19.000 0.274 0.000 1.064 72 A HN 0.665 nan 8.150 nan 0.000 0.499 73 I N 2.017 122.550 120.570 -0.062 0.000 2.545 73 I HA 0.588 4.758 4.170 -0.000 0.000 0.292 73 I C 0.132 175.992 176.117 -0.427 0.000 1.040 73 I CA -0.308 60.804 61.300 -0.313 0.000 1.068 73 I CB 2.469 40.001 38.000 -0.781 0.000 1.251 73 I HN 0.764 nan 8.210 nan 0.000 0.424 74 S N 3.013 118.422 115.700 -0.485 0.000 2.565 74 S HA 0.358 4.828 4.470 -0.000 0.000 0.269 74 S C 0.116 174.523 174.600 -0.323 0.000 1.153 74 S CA -0.693 57.120 58.200 -0.646 0.000 0.835 74 S CB 1.651 64.061 63.200 -1.318 0.000 1.122 74 S HN 0.541 nan 8.310 nan 0.000 0.462 75 V N -1.293 118.473 119.914 -0.246 0.000 3.510 75 V HA 0.185 4.305 4.120 -0.000 0.000 0.270 75 V C 0.298 176.329 176.094 -0.105 0.000 1.201 75 V CA 0.288 62.494 62.300 -0.157 0.000 1.166 75 V CB -1.555 30.171 31.823 -0.161 0.000 0.825 75 V HN 0.760 nan 8.190 nan 0.000 0.484 76 D N 2.265 122.600 120.400 -0.109 0.000 2.354 76 D HA 0.193 4.833 4.640 -0.000 0.000 0.238 76 D C 0.845 177.239 176.300 0.156 0.000 1.250 76 D CA 0.929 54.938 54.000 0.015 0.000 0.911 76 D CB 1.087 41.869 40.800 -0.031 0.000 1.163 76 D HN 0.608 nan 8.370 nan 0.000 0.456 77 S N -0.214 115.644 115.700 0.264 0.000 2.632 77 S HA 0.285 4.755 4.470 -0.000 0.000 0.267 77 S C -1.950 172.635 174.600 -0.024 0.000 1.276 77 S CA -1.062 57.262 58.200 0.207 0.000 0.998 77 S CB 1.846 65.252 63.200 0.342 0.000 0.953 77 S HN 0.060 nan 8.310 nan 0.000 0.547 78 P HA -0.081 nan 4.420 nan 0.000 0.215 78 P C 1.269 178.402 177.300 -0.280 0.000 1.157 78 P CA 1.218 63.951 63.100 -0.612 0.000 0.868 78 P CB -0.075 30.619 31.700 -1.677 0.000 0.788 79 W N -0.941 120.357 121.300 -0.003 0.000 2.338 79 W HA -0.193 4.467 4.660 -0.000 0.000 0.304 79 W C 2.647 179.245 176.519 0.132 0.000 1.212 79 W CA 0.757 58.169 57.345 0.111 0.000 1.264 79 W CB -1.780 27.770 29.460 0.149 0.000 1.142 79 W HN 0.078 nan 8.180 nan 0.000 0.512 80 C N 0.500 120.025 119.300 0.376 0.000 2.432 80 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 80 C C 2.821 177.978 174.990 0.278 0.000 1.249 80 C CA 0.998 60.228 59.018 0.353 0.000 1.725 80 C CB -1.248 26.674 27.740 0.302 0.000 2.028 80 C HN 0.214 nan 8.230 nan 0.000 0.477 81 L N 1.005 122.321 121.223 0.154 0.000 2.046 81 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 81 L C 2.696 179.661 176.870 0.159 0.000 1.077 81 L CA 1.956 56.877 54.840 0.136 0.000 0.747 81 L CB -0.828 41.272 42.059 0.067 0.000 0.896 81 L HN 0.330 nan 8.230 nan 0.000 0.432 82 K N 1.187 121.655 120.400 0.113 0.000 2.032 82 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 82 K C 2.071 178.767 176.600 0.160 0.000 1.048 82 K CA 1.774 58.122 56.287 0.102 0.000 0.927 82 K CB -0.201 32.360 32.500 0.102 0.000 0.712 82 K HN -0.093 nan 8.250 nan 0.000 0.441 83 K N -0.248 120.307 120.400 0.258 0.000 2.032 83 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 83 K C 1.991 178.827 176.600 0.392 0.000 1.048 83 K CA 1.714 58.202 56.287 0.335 0.000 0.927 83 K CB -0.803 31.974 32.500 0.462 0.000 0.712 83 K HN 0.236 nan 8.250 nan 0.000 0.441 84 F N 1.511 121.549 119.950 0.147 0.000 2.134 84 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 84 F C 2.088 177.839 175.800 -0.082 0.000 1.097 84 F CA 1.898 59.806 58.000 -0.154 0.000 1.264 84 F CB -0.338 38.356 39.000 -0.509 0.000 1.001 84 F HN 0.051 nan 8.300 nan 0.000 0.479 85 K N 0.211 120.608 120.400 -0.004 0.000 2.009 85 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 85 K C 1.775 178.263 176.600 -0.187 0.000 1.049 85 K CA 2.085 58.271 56.287 -0.169 0.000 0.929 85 K CB -0.417 32.035 32.500 -0.080 0.000 0.714 85 K HN 0.248 nan 8.250 nan 0.000 0.440 86 D N 0.659 121.019 120.400 -0.067 0.000 2.178 86 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 86 D C 1.646 177.907 176.300 -0.066 0.000 0.974 86 D CA 1.098 55.066 54.000 -0.053 0.000 0.841 86 D CB -0.038 40.768 40.800 0.010 0.000 0.953 86 D HN 0.446 nan 8.370 nan 0.000 0.478 87 E N 0.283 120.455 120.200 -0.046 0.000 2.208 87 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 87 E C 0.754 177.273 176.600 -0.135 0.000 0.988 87 E CA 0.501 56.879 56.400 -0.037 0.000 0.828 87 E CB -0.084 29.668 29.700 0.088 0.000 0.763 87 E HN 0.269 nan 8.360 nan 0.000 0.478 88 N N 0.248 118.780 118.700 -0.280 0.000 2.214 88 N HA 0.128 4.868 4.740 -0.000 0.000 0.214 88 N C -0.710 174.633 175.510 -0.279 0.000 1.132 88 N CA -0.132 52.722 53.050 -0.327 0.000 0.856 88 N CB 0.470 38.613 38.487 -0.573 0.000 1.020 88 N HN -0.042 nan 8.380 nan 0.000 0.509 89 R N 0.467 120.832 120.500 -0.225 0.000 3.387 89 R HA -0.185 4.155 4.340 -0.000 0.000 0.254 89 R C -0.863 175.275 176.300 -0.269 0.000 1.006 89 R CA 0.344 56.326 56.100 -0.196 0.000 0.677 89 R CB -2.077 28.141 30.300 -0.136 0.000 1.063 89 R HN 0.354 nan 8.270 nan 0.000 0.453 90 L N -0.040 120.944 121.223 -0.399 0.000 2.360 90 L HA 0.154 4.494 4.340 -0.000 0.000 0.276 90 L C 1.751 178.273 176.870 -0.580 0.000 1.121 90 L CA 0.322 54.776 54.840 -0.644 0.000 0.845 90 L CB 1.042 42.527 42.059 -0.956 0.000 1.143 90 L HN 0.293 nan 8.230 nan 0.000 0.452 91 A N 4.710 127.242 122.820 -0.480 0.000 1.970 91 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 91 A C 0.791 178.270 177.584 -0.176 0.000 1.170 91 A CA 0.442 52.336 52.037 -0.238 0.000 0.645 91 A CB -0.298 18.651 19.000 -0.084 0.000 0.816 91 A HN 0.634 nan 8.150 nan 0.000 0.447 92 F N -0.700 119.225 119.950 -0.043 0.000 2.352 92 F HA 0.619 5.146 4.527 -0.000 0.000 0.304 92 F C 0.020 175.808 175.800 -0.019 0.000 1.215 92 F CA -1.871 56.114 58.000 -0.026 0.000 1.121 92 F CB -0.269 38.717 39.000 -0.024 0.000 1.329 92 F HN -0.128 nan 8.300 nan 0.000 0.528 93 N N 0.063 118.947 118.700 0.306 0.000 2.509 93 N HA 0.518 5.258 4.740 -0.000 0.000 0.287 93 N C -1.494 174.168 175.510 0.253 0.000 1.121 93 N CA -0.367 52.790 53.050 0.179 0.000 0.977 93 N CB 1.186 39.739 38.487 0.110 0.000 1.167 93 N HN 0.475 nan 8.380 nan 0.000 0.476 94 L N 2.129 123.443 121.223 0.152 0.000 2.325 94 L HA 0.500 4.839 4.340 -0.000 0.000 0.281 94 L C -0.678 176.226 176.870 0.056 0.000 1.004 94 L CA -0.255 54.688 54.840 0.171 0.000 0.823 94 L CB 1.188 43.370 42.059 0.206 0.000 1.236 94 L HN 0.295 nan 8.230 nan 0.000 0.415 95 L N 1.614 122.848 121.223 0.018 0.000 2.325 95 L HA 0.565 4.905 4.340 -0.000 0.000 0.278 95 L C 0.353 177.161 176.870 -0.104 0.000 1.023 95 L CA -0.519 54.287 54.840 -0.056 0.000 0.811 95 L CB 1.874 43.904 42.059 -0.049 0.000 1.249 95 L HN 0.579 nan 8.230 nan 0.000 0.431 96 S N 0.781 116.404 115.700 -0.129 0.000 2.422 96 S HA 0.132 4.602 4.470 -0.000 0.000 0.298 96 S C -0.210 174.339 174.600 -0.086 0.000 1.118 96 S CA -0.587 57.544 58.200 -0.116 0.000 1.083 96 S CB 0.469 63.575 63.200 -0.157 0.000 0.971 96 S HN 0.615 nan 8.310 nan 0.000 0.478 97 D N 4.235 124.581 120.400 -0.091 0.000 3.139 97 D HA 0.148 4.788 4.640 -0.000 0.000 0.268 97 D C 0.651 176.942 176.300 -0.016 0.000 1.322 97 D CA -0.461 53.493 54.000 -0.077 0.000 0.940 97 D CB -0.403 40.323 40.800 -0.124 0.000 1.050 97 D HN 0.729 nan 8.370 nan 0.000 0.503 98 Y N 0.896 121.142 120.300 -0.090 0.000 2.315 98 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 98 Y C 1.029 176.906 175.900 -0.038 0.000 1.154 98 Y CA 1.341 59.409 58.100 -0.053 0.000 1.229 98 Y CB 0.181 38.623 38.460 -0.030 0.000 0.980 98 Y HN 0.174 nan 8.280 nan 0.000 0.540 99 N N 0.495 119.248 118.700 0.088 0.000 2.251 99 N HA 0.040 4.780 4.740 -0.000 0.000 0.217 99 N C -0.090 175.395 175.510 -0.042 0.000 1.124 99 N CA 0.203 53.271 53.050 0.029 0.000 0.843 99 N CB 0.234 38.760 38.487 0.066 0.000 1.024 99 N HN 0.185 nan 8.380 nan 0.000 0.501 100 R N -0.140 120.315 120.500 -0.074 0.000 4.000 100 R HA -0.187 4.153 4.340 -0.000 0.000 0.348 100 R C 0.692 176.944 176.300 -0.079 0.000 1.204 100 R CA 0.656 56.699 56.100 -0.096 0.000 0.987 100 R CB -1.644 28.573 30.300 -0.138 0.000 1.446 100 R HN 0.368 nan 8.270 nan 0.000 0.555 101 E N 0.633 120.799 120.200 -0.056 0.000 2.005 101 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 101 E C 2.060 178.638 176.600 -0.037 0.000 1.010 101 E CA 1.650 58.025 56.400 -0.041 0.000 0.825 101 E CB -0.360 29.325 29.700 -0.026 0.000 0.769 101 E HN 0.222 nan 8.360 nan 0.000 0.456 102 V N 2.853 122.712 119.914 -0.091 0.000 2.287 102 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 102 V C 2.635 178.733 176.094 0.006 0.000 1.053 102 V CA 2.085 64.308 62.300 -0.128 0.000 1.027 102 V CB -0.927 30.607 31.823 -0.482 0.000 0.646 102 V HN 0.368 nan 8.190 nan 0.000 0.447 103 I N -1.830 118.758 120.570 0.030 0.000 2.399 103 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 103 I C 2.304 178.519 176.117 0.163 0.000 1.146 103 I CA 1.851 63.182 61.300 0.052 0.000 1.412 103 I CB -0.594 37.460 38.000 0.090 0.000 1.076 103 I HN 0.224 nan 8.210 nan 0.000 0.432 104 K N 0.738 121.206 120.400 0.112 0.000 2.098 104 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 104 K C 2.145 178.824 176.600 0.131 0.000 1.051 104 K CA 0.950 57.327 56.287 0.149 0.000 0.957 104 K CB -0.197 32.278 32.500 -0.041 0.000 0.738 104 K HN 0.220 nan 8.250 nan 0.000 0.447 105 L N 0.385 121.667 121.223 0.098 0.000 2.042 105 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 105 L C 1.557 178.448 176.870 0.036 0.000 1.076 105 L CA 1.826 56.722 54.840 0.093 0.000 0.749 105 L CB -0.291 41.871 42.059 0.172 0.000 0.893 105 L HN 0.150 nan 8.230 nan 0.000 0.432 106 Y N -0.533 119.680 120.300 -0.144 0.000 2.466 106 Y HA 0.187 4.737 4.550 -0.000 0.000 0.272 106 Y C 1.154 176.927 175.900 -0.211 0.000 1.169 106 Y CA -0.077 57.866 58.100 -0.261 0.000 1.285 106 Y CB -0.582 37.532 38.460 -0.577 0.000 1.078 106 Y HN 0.420 nan 8.280 nan 0.000 0.523 107 N N 0.224 118.913 118.700 -0.017 0.000 2.714 107 N HA -0.171 4.569 4.740 -0.000 0.000 0.253 107 N C -1.236 174.093 175.510 -0.303 0.000 1.024 107 N CA 0.890 53.861 53.050 -0.133 0.000 0.726 107 N CB -1.029 37.379 38.487 -0.132 0.000 0.908 107 N HN 0.078 nan 8.380 nan 0.000 0.542 108 V N -0.696 119.044 119.914 -0.290 0.000 2.405 108 V HA 0.572 4.692 4.120 -0.000 0.000 0.253 108 V C -0.564 175.369 176.094 -0.268 0.000 0.963 108 V CA -0.650 61.430 62.300 -0.367 0.000 1.003 108 V CB -0.636 30.898 31.823 -0.480 0.000 1.251 108 V HN 0.340 nan 8.190 nan 0.000 0.520 109 Y N -1.428 118.739 120.300 -0.221 0.000 2.524 109 Y HA 0.748 5.298 4.550 -0.000 0.000 0.347 109 Y C -0.524 175.263 175.900 -0.189 0.000 1.005 109 Y CA -1.536 56.463 58.100 -0.169 0.000 1.025 109 Y CB 1.262 39.662 38.460 -0.099 0.000 1.275 109 Y HN 0.309 nan 8.280 nan 0.000 0.460 110 H N 3.225 122.384 119.070 0.149 0.000 2.548 110 H HA 0.192 4.748 4.556 -0.000 0.000 0.331 110 H C 0.441 175.867 175.328 0.163 0.000 1.093 110 H CA 0.019 56.119 56.048 0.086 0.000 1.367 110 H CB 1.877 31.659 29.762 0.032 0.000 1.455 110 H HN 0.915 nan 8.280 nan 0.000 0.519 111 E N 1.470 121.825 120.200 0.257 0.000 2.017 111 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 111 E C 0.141 176.804 176.600 0.106 0.000 0.997 111 E CA 1.333 57.840 56.400 0.179 0.000 0.804 111 E CB 0.420 30.195 29.700 0.125 0.000 0.757 111 E HN 0.581 nan 8.360 nan 0.000 0.448 112 D N 0.085 120.538 120.400 0.088 0.000 2.375 112 D HA 0.122 4.762 4.640 -0.000 0.000 0.241 112 D C -1.600 174.701 176.300 0.002 0.000 1.361 112 D CA -0.415 53.607 54.000 0.036 0.000 0.995 112 D CB 0.838 41.650 40.800 0.019 0.000 1.312 112 D HN -0.099 nan 8.370 nan 0.000 0.576 113 L N 4.067 125.273 121.223 -0.028 0.000 2.257 113 L HA 0.368 4.708 4.340 -0.000 0.000 0.290 113 L C 0.930 177.761 176.870 -0.064 0.000 1.044 113 L CA 0.140 54.917 54.840 -0.105 0.000 0.810 113 L CB 0.493 42.442 42.059 -0.183 0.000 1.193 113 L HN 0.471 nan 8.230 nan 0.000 0.425 114 K N 4.251 124.615 120.400 -0.059 0.000 2.971 114 K HA -0.275 4.045 4.320 -0.000 0.000 0.265 114 K C 0.945 177.533 176.600 -0.019 0.000 1.052 114 K CA 0.749 57.016 56.287 -0.034 0.000 0.780 114 K CB -1.764 30.718 32.500 -0.030 0.000 1.214 114 K HN 1.244 nan 8.250 nan 0.000 0.478 115 G N -0.368 108.421 108.800 -0.018 0.000 2.259 115 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 115 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 115 G C 0.109 175.003 174.900 -0.011 0.000 1.001 115 G CA 0.054 45.147 45.100 -0.011 0.000 0.627 115 G HN 0.151 nan 8.290 nan 0.000 0.501 116 L N 1.516 122.730 121.223 -0.015 0.000 2.367 116 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 116 L C 0.881 177.744 176.870 -0.013 0.000 1.129 116 L CA -0.221 54.609 54.840 -0.016 0.000 0.839 116 L CB 0.931 42.979 42.059 -0.018 0.000 1.133 116 L HN 0.119 nan 8.230 nan 0.000 0.453 120 A N 3.407 126.271 122.820 0.073 0.000 2.488 120 A HA 0.516 4.836 4.320 -0.000 0.000 0.249 120 A C 0.241 177.913 177.584 0.147 0.000 1.083 120 A CA 0.148 52.243 52.037 0.098 0.000 0.768 120 A CB 0.075 19.121 19.000 0.077 0.000 1.017 120 A HN 0.778 nan 8.150 nan 0.000 0.496 121 K N 1.475 121.885 120.400 0.017 0.000 2.126 121 K HA 0.262 4.582 4.320 -0.000 0.000 0.257 121 K C -0.101 176.553 176.600 0.089 0.000 1.007 121 K CA -0.484 55.754 56.287 -0.082 0.000 0.928 121 K CB 0.846 33.079 32.500 -0.446 0.000 1.013 121 K HN 0.648 nan 8.250 nan 0.000 0.473 122 R N 1.148 121.727 120.500 0.130 0.000 2.309 122 R HA 0.188 4.528 4.340 -0.000 0.000 0.331 122 R C -0.668 175.710 176.300 0.129 0.000 1.116 122 R CA -0.133 56.106 56.100 0.231 0.000 0.970 122 R CB 0.361 30.823 30.300 0.271 0.000 1.024 122 R HN 0.554 nan 8.270 nan 0.000 0.472 123 A N 2.629 125.626 122.820 0.294 0.000 2.454 123 A HA 0.690 5.010 4.320 -0.000 0.000 0.302 123 A C -1.040 176.859 177.584 0.524 0.000 1.079 123 A CA -0.648 51.543 52.037 0.255 0.000 0.731 123 A CB 1.943 21.037 19.000 0.157 0.000 1.299 123 A HN 0.371 nan 8.150 nan 0.000 0.413 124 V N 1.207 121.333 119.914 0.354 0.000 2.525 124 V HA 0.614 4.734 4.120 -0.000 0.000 0.299 124 V C -1.532 174.637 176.094 0.126 0.000 1.034 124 V CA -0.255 62.280 62.300 0.391 0.000 0.863 124 V CB 1.104 33.166 31.823 0.399 0.000 0.999 124 V HN 0.702 nan 8.190 nan 0.000 0.423 125 F N 4.368 124.518 119.950 0.334 0.000 2.540 125 F HA 0.671 5.198 4.527 -0.000 0.000 0.317 125 F C -0.062 175.917 175.800 0.298 0.000 1.104 125 F CA -0.798 57.387 58.000 0.309 0.000 0.913 125 F CB 1.988 41.216 39.000 0.381 0.000 1.170 125 F HN 0.234 nan 8.300 nan 0.000 0.450 126 I N 4.183 125.021 120.570 0.447 0.000 2.382 126 I HA 0.418 4.588 4.170 -0.000 0.000 0.285 126 I C -1.029 175.258 176.117 0.284 0.000 1.007 126 I CA -0.837 60.657 61.300 0.323 0.000 1.142 126 I CB 1.510 39.670 38.000 0.268 0.000 1.289 126 I HN 0.196 nan 8.210 nan 0.000 0.453 127 V N 6.708 126.770 119.914 0.246 0.000 2.435 127 V HA 0.320 4.440 4.120 -0.000 0.000 0.290 127 V C 0.307 176.480 176.094 0.130 0.000 1.030 127 V CA -0.895 61.528 62.300 0.205 0.000 0.881 127 V CB 1.712 33.672 31.823 0.229 0.000 0.983 127 V HN 0.639 nan 8.190 nan 0.000 0.445 128 K N 4.877 125.336 120.400 0.099 0.000 2.202 128 K HA 0.249 4.568 4.320 -0.000 0.000 0.264 128 K C -1.702 174.916 176.600 0.030 0.000 1.010 128 K CA -1.400 54.922 56.287 0.057 0.000 0.940 128 K CB 0.660 33.186 32.500 0.043 0.000 0.983 128 K HN 0.316 nan 8.250 nan 0.000 0.475 129 P HA -0.267 nan 4.420 nan 0.000 0.221 129 P C 0.404 177.674 177.300 -0.051 0.000 1.141 129 P CA 1.414 64.508 63.100 -0.010 0.000 0.794 129 P CB 0.094 31.790 31.700 -0.007 0.000 0.764 130 D N -2.413 117.956 120.400 -0.051 0.000 2.162 130 D HA 0.000 4.640 4.640 -0.000 0.000 0.205 130 D C 1.454 177.659 176.300 -0.157 0.000 0.964 130 D CA 1.525 55.469 54.000 -0.094 0.000 0.847 130 D CB -0.398 40.368 40.800 -0.057 0.000 0.988 130 D HN 0.239 nan 8.370 nan 0.000 0.480 131 G N 0.664 109.415 108.800 -0.082 0.000 2.456 131 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.208 131 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.208 131 G C 0.188 175.110 174.900 0.038 0.000 1.004 131 G CA 0.131 45.192 45.100 -0.065 0.000 0.791 131 G HN 0.613 nan 8.290 nan 0.000 0.537 132 T N -0.812 113.769 114.554 0.045 0.000 2.837 132 T HA 0.625 4.975 4.350 -0.000 0.000 0.285 132 T C 0.294 175.065 174.700 0.118 0.000 0.984 132 T CA -0.666 61.477 62.100 0.072 0.000 1.049 132 T CB 2.499 71.395 68.868 0.048 0.000 0.947 132 T HN 0.628 nan 8.240 nan 0.000 0.472 133 V N 3.427 123.428 119.914 0.145 0.000 2.409 133 V HA 0.337 4.457 4.120 -0.000 0.000 0.270 133 V C 1.422 177.611 176.094 0.159 0.000 1.019 133 V CA 0.214 62.633 62.300 0.199 0.000 1.066 133 V CB -0.520 31.439 31.823 0.227 0.000 1.021 133 V HN 1.189 nan 8.190 nan 0.000 0.476 134 A N 4.740 127.666 122.820 0.177 0.000 2.147 134 A HA 0.258 4.578 4.320 -0.000 0.000 0.211 134 A C 0.411 178.136 177.584 0.235 0.000 1.160 134 A CA 0.526 52.659 52.037 0.161 0.000 0.781 134 A CB 0.165 19.244 19.000 0.131 0.000 0.842 134 A HN 0.755 nan 8.150 nan 0.000 0.475 135 Y N -1.015 119.332 120.300 0.078 0.000 2.581 135 Y HA 0.575 5.124 4.550 -0.000 0.000 0.337 135 Y C -1.058 174.847 175.900 0.008 0.000 1.108 135 Y CA -1.389 56.738 58.100 0.046 0.000 1.033 135 Y CB 1.286 39.774 38.460 0.047 0.000 1.318 135 Y HN 0.034 nan 8.280 nan 0.000 0.459 136 K N 4.333 124.281 120.400 -0.753 0.000 2.561 136 K HA 0.395 4.715 4.320 -0.000 0.000 0.254 136 K C -2.614 173.527 176.600 -0.765 0.000 0.942 136 K CA -0.494 55.336 56.287 -0.762 0.000 0.818 136 K CB 1.616 33.797 32.500 -0.531 0.000 1.306 136 K HN 0.732 nan 8.250 nan 0.000 0.435 137 W N 4.967 125.784 121.300 -0.806 0.000 3.259 137 W HA 0.567 5.227 4.660 -0.000 0.000 0.331 137 W C -2.039 174.275 176.519 -0.343 0.000 1.144 137 W CA -0.321 56.722 57.345 -0.504 0.000 1.227 137 W CB 1.377 30.610 29.460 -0.377 0.000 1.371 137 W HN 0.236 nan 8.180 nan 0.000 0.491 138 V N 4.427 123.645 119.914 -1.162 0.000 3.012 138 V HA 0.771 4.891 4.120 -0.000 0.000 0.307 138 V C -0.313 175.083 176.094 -1.164 0.000 1.166 138 V CA -0.835 60.825 62.300 -1.067 0.000 0.974 138 V CB 1.929 33.410 31.823 -0.571 0.000 1.040 138 V HN 0.597 nan 8.190 nan 0.000 0.428 139 T N -1.816 112.196 114.554 -0.904 0.000 2.903 139 T HA 0.552 4.902 4.350 -0.000 0.000 0.299 139 T C -0.374 174.159 174.700 -0.278 0.000 1.093 139 T CA -0.614 61.168 62.100 -0.530 0.000 1.002 139 T CB 2.243 70.883 68.868 -0.380 0.000 1.127 139 T HN 0.537 nan 8.240 nan 0.000 0.488 140 D N 0.284 120.591 120.400 -0.154 0.000 2.339 140 D HA 0.110 4.750 4.640 -0.000 0.000 0.217 140 D C 0.230 176.606 176.300 0.126 0.000 1.050 140 D CA -0.057 53.932 54.000 -0.019 0.000 0.856 140 D CB 0.213 40.989 40.800 -0.040 0.000 0.922 140 D HN 0.452 nan 8.370 nan 0.000 0.518 141 N N 0.990 119.718 118.700 0.047 0.000 2.462 141 N HA 0.103 4.843 4.740 -0.000 0.000 0.242 141 N C -1.937 173.626 175.510 0.089 0.000 1.010 141 N CA -1.877 51.207 53.050 0.057 0.000 0.939 141 N CB 1.617 40.127 38.487 0.038 0.000 1.127 141 N HN -0.165 nan 8.380 nan 0.000 0.509 142 P HA -0.053 nan 4.420 nan 0.000 0.216 142 P C 0.949 178.297 177.300 0.080 0.000 1.153 142 P CA 1.079 64.229 63.100 0.085 0.000 0.848 142 P CB 0.294 31.954 31.700 -0.066 0.000 0.787 143 L N -1.470 119.778 121.223 0.042 0.000 2.693 143 L HA 0.048 4.388 4.340 -0.000 0.000 0.242 143 L C 0.600 177.506 176.870 0.059 0.000 1.157 143 L CA 0.100 54.962 54.840 0.036 0.000 0.929 143 L CB -1.172 40.892 42.059 0.008 0.000 1.103 143 L HN -0.080 nan 8.230 nan 0.000 0.430 144 N N 1.471 120.230 118.700 0.098 0.000 2.801 144 N HA 0.046 4.786 4.740 -0.000 0.000 0.235 144 N C -0.113 175.498 175.510 0.169 0.000 1.069 144 N CA -0.156 52.972 53.050 0.129 0.000 0.946 144 N CB 0.454 39.035 38.487 0.156 0.000 1.212 144 N HN 0.140 nan 8.380 nan 0.000 0.509 145 E N 2.524 122.780 120.200 0.093 0.000 2.414 145 E HA 0.095 4.445 4.350 -0.000 0.000 0.263 145 E C -2.036 174.494 176.600 -0.116 0.000 1.000 145 E CA -1.221 55.200 56.400 0.036 0.000 0.914 145 E CB 0.588 30.310 29.700 0.036 0.000 0.948 145 E HN 0.373 nan 8.360 nan 0.000 0.444 146 P HA 0.069 nan 4.420 nan 0.000 0.276 146 P C -0.974 175.827 177.300 -0.832 0.000 1.252 146 P CA -0.355 62.288 63.100 -0.762 0.000 0.802 146 P CB 0.508 31.708 31.700 -0.833 0.000 1.035 147 D N 0.680 120.661 120.400 -0.699 0.000 2.453 147 D HA 0.049 4.689 4.640 -0.000 0.000 0.223 147 D C 0.439 176.506 176.300 -0.389 0.000 1.183 147 D CA -0.031 53.708 54.000 -0.436 0.000 0.933 147 D CB -0.069 40.545 40.800 -0.310 0.000 1.038 147 D HN 0.298 nan 8.370 nan 0.000 0.513 148 Y N 1.465 121.689 120.300 -0.127 0.000 2.224 148 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 148 Y C 2.122 177.965 175.900 -0.095 0.000 1.146 148 Y CA 0.575 58.614 58.100 -0.100 0.000 1.182 148 Y CB 0.136 38.559 38.460 -0.062 0.000 0.983 148 Y HN 0.322 nan 8.280 nan 0.000 0.524 149 D N 0.159 120.591 120.400 0.053 0.000 2.133 149 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 149 D C 2.055 178.325 176.300 -0.050 0.000 0.997 149 D CA 1.577 55.579 54.000 0.004 0.000 0.840 149 D CB -0.195 40.600 40.800 -0.008 0.000 0.947 149 D HN 0.340 nan 8.370 nan 0.000 0.452 150 E N 0.674 120.816 120.200 -0.097 0.000 2.017 150 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 150 E C 2.137 178.633 176.600 -0.173 0.000 0.997 150 E CA 1.126 57.441 56.400 -0.142 0.000 0.804 150 E CB -0.530 29.058 29.700 -0.185 0.000 0.757 150 E HN 0.066 nan 8.360 nan 0.000 0.448 151 V N 0.409 120.222 119.914 -0.167 0.000 2.370 151 V HA -0.287 3.833 4.120 -0.000 0.000 0.252 151 V C 2.546 178.563 176.094 -0.128 0.000 1.068 151 V CA 1.756 63.959 62.300 -0.161 0.000 1.061 151 V CB -0.707 31.096 31.823 -0.033 0.000 0.656 151 V HN 0.194 nan 8.190 nan 0.000 0.455 152 V N 1.382 121.254 119.914 -0.069 0.000 2.343 152 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 152 V C 2.712 178.761 176.094 -0.075 0.000 1.051 152 V CA 2.403 64.673 62.300 -0.050 0.000 1.036 152 V CB -0.877 30.934 31.823 -0.020 0.000 0.654 152 V HN 0.748 nan 8.190 nan 0.000 0.451 153 R N 0.953 121.396 120.500 -0.095 0.000 2.073 153 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 153 R C 1.837 178.059 176.300 -0.130 0.000 1.120 153 R CA 1.522 57.565 56.100 -0.095 0.000 0.967 153 R CB -1.074 29.178 30.300 -0.079 0.000 0.862 153 R HN 0.362 nan 8.270 nan 0.000 0.436 154 E N 1.030 121.101 120.200 -0.216 0.000 2.160 154 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 154 E C 1.971 178.458 176.600 -0.189 0.000 0.991 154 E CA 1.624 57.854 56.400 -0.283 0.000 0.810 154 E CB -0.372 28.941 29.700 -0.644 0.000 0.742 154 E HN 0.521 nan 8.360 nan 0.000 0.466 155 A N 1.843 124.572 122.820 -0.151 0.000 1.873 155 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 155 A C 1.939 179.497 177.584 -0.044 0.000 1.186 155 A CA 1.392 53.386 52.037 -0.071 0.000 0.616 155 A CB -0.381 18.593 19.000 -0.044 0.000 0.823 155 A HN 0.152 nan 8.150 nan 0.000 0.442 156 N N -0.154 118.517 118.700 -0.048 0.000 2.244 156 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 156 N C 1.653 177.144 175.510 -0.031 0.000 1.016 156 N CA 1.423 54.454 53.050 -0.032 0.000 0.866 156 N CB -0.316 38.153 38.487 -0.030 0.000 0.980 156 N HN 0.686 nan 8.380 nan 0.000 0.430 157 K N 1.359 121.732 120.400 -0.046 0.000 1.985 157 K HA -0.040 4.280 4.320 -0.000 0.000 0.210 157 K C 1.990 178.576 176.600 -0.024 0.000 1.047 157 K CA 1.062 57.326 56.287 -0.038 0.000 0.932 157 K CB -0.196 32.271 32.500 -0.055 0.000 0.716 157 K HN 0.009 nan 8.250 nan 0.000 0.439 158 I N 1.236 121.791 120.570 -0.025 0.000 2.335 158 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 158 I C 2.477 178.596 176.117 0.003 0.000 1.129 158 I CA 1.223 62.521 61.300 -0.003 0.000 1.402 158 I CB -0.326 37.680 38.000 0.010 0.000 1.069 158 I HN 0.322 nan 8.210 nan 0.000 0.424 159 A N 0.776 123.595 122.820 -0.002 0.000 1.872 159 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 159 A C 2.462 180.046 177.584 -0.000 0.000 1.187 159 A CA 1.695 53.733 52.037 0.002 0.000 0.614 159 A CB -1.324 17.676 19.000 -0.000 0.000 0.826 159 A HN 0.429 nan 8.150 nan 0.000 0.442 160 G N -0.782 108.015 108.800 -0.005 0.000 2.403 160 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 160 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 160 G C 1.244 176.142 174.900 -0.003 0.000 1.154 160 G CA 0.800 45.897 45.100 -0.005 0.000 0.784 160 G HN 0.590 nan 8.290 nan 0.000 0.538 161 E N -0.450 119.748 120.200 -0.003 0.000 2.527 161 E HA 0.108 4.458 4.350 -0.000 0.000 0.204 161 E C 1.550 178.151 176.600 0.003 0.000 1.132 161 E CA -0.090 56.310 56.400 0.000 0.000 0.905 161 E CB -0.103 29.597 29.700 0.001 0.000 0.875 161 E HN 0.386 nan 8.360 nan 0.000 0.548 162 L N -0.481 120.743 121.223 0.003 0.000 2.693 162 L HA 0.101 4.441 4.340 -0.000 0.000 0.235 162 L C 0.095 176.966 176.870 0.001 0.000 1.127 162 L CA -0.436 54.406 54.840 0.003 0.000 0.914 162 L CB 0.441 42.503 42.059 0.005 0.000 1.193 162 L HN -0.080 nan 8.230 nan 0.000 0.502 163 V N 0.000 119.914 119.914 0.000 0.000 2.409 163 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 163 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 163 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556