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 3buy_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQNYTcRV YHEGLPEPLT LRWEP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.907 177.300 -0.655 0.000 1.155 2 P CA 0.000 62.899 63.100 -0.334 0.000 0.800 2 P CB 0.000 31.583 31.700 -0.196 0.000 0.726 3 H N 0.261 119.188 119.070 -0.238 0.000 2.768 3 H HA 0.731 5.303 4.556 0.028 0.000 0.371 3 H C -0.331 174.892 175.328 -0.175 0.000 1.151 3 H CA -0.468 55.415 56.048 -0.275 0.000 1.165 3 H CB 2.735 32.175 29.762 -0.538 0.000 1.722 3 H HN 0.628 nan 8.280 nan 0.000 0.543 4 S N 1.798 117.503 115.700 0.009 0.000 2.588 4 S HA 0.642 5.130 4.470 0.030 0.000 0.275 4 S C -0.702 173.959 174.600 0.102 0.000 1.130 4 S CA -0.971 57.258 58.200 0.049 0.000 0.855 4 S CB 2.828 66.050 63.200 0.037 0.000 1.116 4 S HN 0.604 nan 8.310 nan 0.000 0.472 5 M N 2.074 121.775 119.600 0.169 0.000 2.327 5 M HA 0.638 5.136 4.480 0.030 0.000 0.298 5 M C -1.512 174.986 176.300 0.330 0.000 1.065 5 M CA -0.386 55.074 55.300 0.267 0.000 0.916 5 M CB 1.632 34.431 32.600 0.330 0.000 1.630 5 M HN 0.767 nan 8.290 nan 0.000 0.442 6 R N 3.095 123.814 120.500 0.365 0.000 2.795 6 R HA 0.480 4.838 4.340 0.030 0.000 0.275 6 R C -2.045 174.489 176.300 0.390 0.000 0.981 6 R CA -0.587 55.782 56.100 0.449 0.000 0.917 6 R CB 1.895 32.519 30.300 0.540 0.000 1.202 6 R HN 0.733 nan 8.270 nan 0.000 0.469 7 Y N 1.230 121.835 120.300 0.509 0.000 2.338 7 Y HA 0.392 4.961 4.550 0.032 0.000 0.328 7 Y C -0.409 175.787 175.900 0.494 0.000 0.965 7 Y CA -0.584 57.794 58.100 0.463 0.000 1.208 7 Y CB 1.227 39.878 38.460 0.319 0.000 1.132 7 Y HN 0.331 nan 8.280 nan 0.000 0.469 8 F N 2.750 122.877 119.950 0.296 0.000 2.411 8 F HA 0.395 4.943 4.527 0.034 0.000 0.355 8 F C 0.200 176.095 175.800 0.160 0.000 1.117 8 F CA -1.175 56.956 58.000 0.218 0.000 1.139 8 F CB 0.922 40.065 39.000 0.239 0.000 1.120 8 F HN 0.397 nan 8.300 nan 0.000 0.493 9 E N 1.406 121.753 120.200 0.245 0.000 2.238 9 E HA 0.668 5.036 4.350 0.030 0.000 0.267 9 E C -1.046 175.579 176.600 0.041 0.000 0.887 9 E CA -0.936 55.534 56.400 0.117 0.000 0.769 9 E CB 2.342 32.224 29.700 0.302 0.000 1.187 9 E HN 0.415 nan 8.360 nan 0.000 0.416 10 T N 0.928 115.386 114.554 -0.160 0.000 2.971 10 T HA 0.593 4.961 4.350 0.030 0.000 0.304 10 T C -1.200 173.409 174.700 -0.152 0.000 1.038 10 T CA -0.750 61.302 62.100 -0.081 0.000 1.007 10 T CB 1.522 70.386 68.868 -0.007 0.000 1.055 10 T HN 0.501 nan 8.240 nan 0.000 0.451 11 A N 2.441 125.243 122.820 -0.031 0.000 2.331 11 A HA 0.819 5.157 4.320 0.030 0.000 0.320 11 A C -0.729 176.934 177.584 0.131 0.000 1.138 11 A CA -0.694 51.395 52.037 0.087 0.000 0.790 11 A CB 1.042 20.172 19.000 0.215 0.000 1.206 11 A HN 0.693 nan 8.150 nan 0.000 0.470 12 V N 3.013 122.984 119.914 0.096 0.000 2.376 12 V HA 0.378 4.516 4.120 0.030 0.000 0.287 12 V C 0.484 176.619 176.094 0.069 0.000 1.015 12 V CA -0.471 61.871 62.300 0.070 0.000 0.834 12 V CB 1.312 33.151 31.823 0.027 0.000 1.001 12 V HN 1.044 nan 8.190 nan 0.000 0.428 13 S N 5.570 121.320 115.700 0.083 0.000 2.549 13 S HA 0.627 5.115 4.470 0.030 0.000 0.279 13 S C -0.191 174.414 174.600 0.008 0.000 1.321 13 S CA -0.601 57.639 58.200 0.067 0.000 1.054 13 S CB 0.796 64.065 63.200 0.114 0.000 0.899 13 S HN 0.688 nan 8.310 nan 0.000 0.497 14 R N 1.951 122.453 120.500 0.004 0.000 2.711 14 R HA 0.543 4.901 4.340 0.030 0.000 0.284 14 R C -2.988 173.298 176.300 -0.023 0.000 0.968 14 R CA -2.273 53.814 56.100 -0.022 0.000 0.924 14 R CB 0.765 31.058 30.300 -0.012 0.000 1.162 14 R HN 0.404 nan 8.270 nan 0.000 0.465 15 P HA 0.019 nan 4.420 nan 0.000 0.257 15 P C 0.494 177.785 177.300 -0.015 0.000 1.189 15 P CA 1.139 64.220 63.100 -0.032 0.000 0.780 15 P CB 0.529 32.206 31.700 -0.039 0.000 0.772 16 G N 3.057 111.854 108.800 -0.006 0.000 2.420 16 G HA2 -0.253 3.725 3.960 0.030 0.000 0.221 16 G HA3 -0.253 3.725 3.960 0.030 0.000 0.221 16 G C 0.003 174.906 174.900 0.004 0.000 1.117 16 G CA -0.464 44.635 45.100 -0.001 0.000 0.657 16 G HN 0.482 nan 8.290 nan 0.000 0.512 17 L N 1.743 122.969 121.223 0.005 0.000 2.477 17 L HA 0.295 4.653 4.340 0.030 0.000 0.272 17 L C 1.713 178.594 176.870 0.019 0.000 1.157 17 L CA 0.352 55.199 54.840 0.011 0.000 0.889 17 L CB 1.222 43.288 42.059 0.012 0.000 1.158 17 L HN 0.525 nan 8.230 nan 0.000 0.473 18 E N 2.259 122.470 120.200 0.019 0.000 2.072 18 E HA -0.093 4.275 4.350 0.030 0.000 0.190 18 E C 0.210 176.830 176.600 0.033 0.000 0.982 18 E CA 0.518 56.932 56.400 0.022 0.000 0.803 18 E CB 0.442 30.152 29.700 0.016 0.000 0.755 18 E HN 0.522 nan 8.360 nan 0.000 0.453 19 E N 2.276 122.497 120.200 0.036 0.000 2.360 19 E HA 0.111 4.479 4.350 0.030 0.000 0.269 19 E C -2.156 174.482 176.600 0.062 0.000 1.022 19 E CA -1.942 54.489 56.400 0.052 0.000 0.887 19 E CB 0.974 30.705 29.700 0.053 0.000 0.990 19 E HN 0.266 nan 8.360 nan 0.000 0.426 20 P HA 0.218 nan 4.420 nan 0.000 0.281 20 P C -0.310 177.058 177.300 0.113 0.000 1.249 20 P CA -0.551 62.609 63.100 0.101 0.000 0.810 20 P CB 0.919 32.702 31.700 0.139 0.000 1.008 21 R N 2.091 122.645 120.500 0.090 0.000 2.442 21 R HA 0.170 4.528 4.340 0.030 0.000 0.291 21 R C -1.109 175.272 176.300 0.134 0.000 1.069 21 R CA -0.232 55.921 56.100 0.089 0.000 1.022 21 R CB -0.098 30.222 30.300 0.034 0.000 0.976 21 R HN 0.505 nan 8.270 nan 0.000 0.443 22 Y N 5.802 126.119 120.300 0.027 0.000 2.341 22 Y HA 0.468 5.037 4.550 0.031 0.000 0.338 22 Y C -1.188 174.742 175.900 0.050 0.000 0.965 22 Y CA -0.965 57.127 58.100 -0.013 0.000 1.108 22 Y CB 0.941 39.401 38.460 0.001 0.000 1.180 22 Y HN 0.491 nan 8.280 nan 0.000 0.458 23 I N 5.335 125.538 120.570 -0.613 0.000 2.447 23 I HA 0.350 4.538 4.170 0.030 0.000 0.287 23 I C -0.723 175.018 176.117 -0.626 0.000 1.023 23 I CA -0.630 60.380 61.300 -0.483 0.000 1.083 23 I CB 1.943 39.811 38.000 -0.220 0.000 1.245 23 I HN 0.565 nan 8.210 nan 0.000 0.434 24 S N 5.642 121.046 115.700 -0.493 0.000 2.561 24 S HA 0.748 5.236 4.470 0.030 0.000 0.303 24 S C -0.931 173.638 174.600 -0.051 0.000 1.110 24 S CA -0.463 57.601 58.200 -0.226 0.000 1.034 24 S CB 1.254 64.368 63.200 -0.142 0.000 1.010 24 S HN 0.296 nan 8.310 nan 0.000 0.482 25 V N 3.702 123.632 119.914 0.027 0.000 2.540 25 V HA 0.766 4.904 4.120 0.030 0.000 0.302 25 V C 0.755 176.662 176.094 -0.312 0.000 1.035 25 V CA -0.724 61.469 62.300 -0.177 0.000 0.873 25 V CB 1.712 33.381 31.823 -0.258 0.000 0.992 25 V HN 0.936 nan 8.190 nan 0.000 0.428 26 G N 2.543 110.939 108.800 -0.673 0.000 2.356 26 G HA2 0.647 4.625 3.960 0.030 0.000 0.322 26 G HA3 0.647 4.625 3.960 0.030 0.000 0.322 26 G C -1.595 172.895 174.900 -0.684 0.000 1.125 26 G CA -0.288 44.186 45.100 -1.044 0.000 0.885 26 G HN 0.512 nan 8.290 nan 0.000 0.467 27 Y N 0.590 120.927 120.300 0.063 0.000 2.425 27 Y HA 0.516 5.082 4.550 0.027 0.000 0.344 27 Y C -0.170 175.917 175.900 0.311 0.000 0.969 27 Y CA -0.847 57.392 58.100 0.232 0.000 1.052 27 Y CB 2.997 41.457 38.460 -0.002 0.000 1.215 27 Y HN 0.330 nan 8.280 nan 0.000 0.451 28 V N 3.584 123.736 119.914 0.398 0.000 2.409 28 V HA 0.200 4.338 4.120 0.030 0.000 0.290 28 V C -0.657 175.548 176.094 0.185 0.000 1.017 28 V CA -1.169 61.229 62.300 0.163 0.000 0.841 28 V CB 1.197 32.977 31.823 -0.072 0.000 1.003 28 V HN 0.966 nan 8.190 nan 0.000 0.426 29 D N 5.336 125.815 120.400 0.131 0.000 2.689 29 D HA -0.203 4.455 4.640 0.030 0.000 0.237 29 D C 0.867 177.230 176.300 0.105 0.000 1.148 29 D CA 1.010 55.063 54.000 0.089 0.000 0.656 29 D CB -0.480 40.377 40.800 0.096 0.000 1.050 29 D HN 0.907 nan 8.370 nan 0.000 0.426 30 N N -2.419 116.349 118.700 0.113 0.000 2.955 30 N HA -0.238 4.520 4.740 0.030 0.000 0.230 30 N C 0.398 176.091 175.510 0.306 0.000 0.891 30 N CA 1.660 54.748 53.050 0.064 0.000 1.002 30 N CB -0.772 37.680 38.487 -0.058 0.000 1.063 30 N HN 0.475 nan 8.380 nan 0.000 0.601 31 K N 2.768 123.401 120.400 0.388 0.000 2.258 31 K HA 0.228 4.566 4.320 0.030 0.000 0.284 31 K C -0.000 176.856 176.600 0.428 0.000 1.051 31 K CA -0.277 56.271 56.287 0.436 0.000 0.923 31 K CB 0.730 33.490 32.500 0.433 0.000 1.046 31 K HN 0.166 nan 8.250 nan 0.000 0.474 32 E N 4.246 124.594 120.200 0.246 0.000 2.417 32 E HA -0.019 4.349 4.350 0.030 0.000 0.261 32 E C -0.283 176.331 176.600 0.023 0.000 1.000 32 E CA 0.034 56.349 56.400 -0.143 0.000 0.919 32 E CB 0.249 29.809 29.700 -0.233 0.000 0.955 32 E HN 0.685 nan 8.360 nan 0.000 0.455 33 F N 3.694 123.507 119.950 -0.228 0.000 2.729 33 F HA 0.227 4.771 4.527 0.027 0.000 0.304 33 F C -0.358 175.310 175.800 -0.220 0.000 1.008 33 F CA -0.287 57.538 58.000 -0.293 0.000 1.188 33 F CB 0.162 38.934 39.000 -0.381 0.000 0.980 33 F HN 0.135 nan 8.300 nan 0.000 0.627 34 V N -0.056 119.267 119.914 -0.985 0.000 2.962 34 V HA 0.754 4.892 4.120 0.030 0.000 0.313 34 V C -0.860 175.082 176.094 -0.253 0.000 1.099 34 V CA -1.086 60.953 62.300 -0.436 0.000 0.971 34 V CB 1.898 33.551 31.823 -0.283 0.000 1.028 34 V HN 0.492 nan 8.190 nan 0.000 0.430 35 R N 2.322 122.794 120.500 -0.047 0.000 2.626 35 R HA 0.714 5.072 4.340 0.030 0.000 0.274 35 R C -2.532 173.657 176.300 -0.186 0.000 1.031 35 R CA -0.597 55.424 56.100 -0.133 0.000 0.898 35 R CB 2.407 32.595 30.300 -0.186 0.000 1.222 35 R HN 0.877 nan 8.270 nan 0.000 0.455 36 F N 3.343 122.985 119.950 -0.514 0.000 2.562 36 F HA 0.402 4.947 4.527 0.029 0.000 0.319 36 F C -1.547 174.008 175.800 -0.408 0.000 1.154 36 F CA -0.675 56.969 58.000 -0.594 0.000 0.931 36 F CB 1.778 40.114 39.000 -1.106 0.000 1.198 36 F HN 0.453 nan 8.300 nan 0.000 0.444 37 D N 3.093 123.093 120.400 -0.667 0.000 2.481 37 D HA 0.184 4.842 4.640 0.030 0.000 0.246 37 D C 0.684 176.645 176.300 -0.565 0.000 1.109 37 D CA 0.010 53.748 54.000 -0.436 0.000 0.845 37 D CB 2.172 42.799 40.800 -0.289 0.000 1.160 37 D HN 0.564 nan 8.370 nan 0.000 0.534 38 S N 2.433 117.993 115.700 -0.234 0.000 2.447 38 S HA -0.158 4.330 4.470 0.030 0.000 0.233 38 S C 1.099 175.639 174.600 -0.101 0.000 1.006 38 S CA 0.745 58.898 58.200 -0.079 0.000 0.957 38 S CB 0.091 63.426 63.200 0.225 0.000 0.773 38 S HN 0.358 nan 8.310 nan 0.000 0.507 39 D N 2.177 122.510 120.400 -0.111 0.000 2.363 39 D HA 0.363 5.021 4.640 0.030 0.000 0.220 39 D C 0.820 177.050 176.300 -0.117 0.000 0.994 39 D CA 0.620 54.567 54.000 -0.089 0.000 0.890 39 D CB -0.149 40.607 40.800 -0.074 0.000 0.906 39 D HN 0.639 nan 8.370 nan 0.000 0.530 40 A N 0.256 122.969 122.820 -0.179 0.000 2.425 40 A HA 0.426 4.764 4.320 0.030 0.000 0.242 40 A C 1.638 179.142 177.584 -0.134 0.000 1.077 40 A CA 0.455 52.388 52.037 -0.173 0.000 0.781 40 A CB 0.159 19.013 19.000 -0.243 0.000 1.020 40 A HN 0.218 nan 8.150 nan 0.000 0.494 41 E N 0.801 120.939 120.200 -0.104 0.000 2.209 41 E HA -0.167 4.201 4.350 0.030 0.000 0.196 41 E C 0.819 177.376 176.600 -0.072 0.000 0.993 41 E CA 1.579 57.934 56.400 -0.075 0.000 0.819 41 E CB -0.347 29.316 29.700 -0.062 0.000 0.745 41 E HN 0.754 nan 8.360 nan 0.000 0.477 42 N N 0.224 118.866 118.700 -0.097 0.000 2.750 42 N HA 0.190 4.948 4.740 0.030 0.000 0.253 42 N C -3.102 172.329 175.510 -0.132 0.000 1.408 42 N CA -1.580 51.421 53.050 -0.082 0.000 0.780 42 N CB 1.444 39.895 38.487 -0.060 0.000 1.191 42 N HN -0.060 nan 8.380 nan 0.000 0.511 43 P HA 0.077 nan 4.420 nan 0.000 0.264 43 P C -0.957 176.209 177.300 -0.223 0.000 1.229 43 P CA 0.355 63.216 63.100 -0.398 0.000 0.780 43 P CB 0.185 31.705 31.700 -0.301 0.000 0.808 44 R N 1.774 122.095 120.500 -0.298 0.000 2.680 44 R HA 0.426 4.784 4.340 0.030 0.000 0.269 44 R C -1.231 175.174 176.300 0.175 0.000 1.026 44 R CA -1.020 55.168 56.100 0.147 0.000 0.889 44 R CB 0.524 30.897 30.300 0.122 0.000 1.241 44 R HN 0.059 nan 8.270 nan 0.000 0.463 45 Y N 1.175 121.745 120.300 0.451 0.000 2.610 45 Y HA 0.129 4.696 4.550 0.029 0.000 0.332 45 Y C 0.212 176.212 175.900 0.168 0.000 1.201 45 Y CA 1.078 59.412 58.100 0.390 0.000 1.465 45 Y CB 0.943 39.678 38.460 0.459 0.000 1.283 45 Y HN 0.569 nan 8.280 nan 0.000 0.563 46 E N 4.673 124.966 120.200 0.155 0.000 2.367 46 E HA 0.381 4.749 4.350 0.030 0.000 0.273 46 E C -2.706 173.757 176.600 -0.228 0.000 0.903 46 E CA -2.518 53.723 56.400 -0.264 0.000 0.764 46 E CB 1.924 31.474 29.700 -0.250 0.000 1.252 46 E HN 0.259 nan 8.360 nan 0.000 0.446 47 P HA 0.101 nan 4.420 nan 0.000 0.268 47 P C -0.280 176.915 177.300 -0.175 0.000 1.205 47 P CA -0.125 62.867 63.100 -0.179 0.000 0.771 47 P CB 0.615 32.178 31.700 -0.228 0.000 0.858 48 R N 1.129 121.529 120.500 -0.167 0.000 2.566 48 R HA 0.553 4.911 4.340 0.030 0.000 0.388 48 R C -0.318 175.886 176.300 -0.159 0.000 0.989 48 R CA -0.217 55.786 56.100 -0.162 0.000 1.164 48 R CB 0.626 30.822 30.300 -0.173 0.000 1.459 48 R HN 0.495 nan 8.270 nan 0.000 0.553 49 A N 1.288 123.955 122.820 -0.254 0.000 2.517 49 A HA 0.533 4.871 4.320 0.030 0.000 0.297 49 A C -2.252 175.095 177.584 -0.395 0.000 1.050 49 A CA -1.056 50.779 52.037 -0.337 0.000 0.694 49 A CB 1.827 20.492 19.000 -0.557 0.000 1.277 49 A HN -0.178 nan 8.150 nan 0.000 0.400 50 P HA -0.119 nan 4.420 nan 0.000 0.223 50 P C 1.030 178.357 177.300 0.045 0.000 1.144 50 P CA 1.164 64.247 63.100 -0.028 0.000 0.783 50 P CB -0.067 31.671 31.700 0.063 0.000 0.771 51 W N -2.270 119.078 121.300 0.079 0.000 3.003 51 W HA 0.212 4.885 4.660 0.022 0.000 0.257 51 W C 1.040 177.630 176.519 0.119 0.000 1.308 51 W CA -0.179 57.217 57.345 0.085 0.000 1.529 51 W CB -1.298 28.202 29.460 0.067 0.000 1.115 51 W HN -0.179 nan 8.180 nan 0.000 0.659 52 M N 1.832 121.279 119.600 -0.255 0.000 2.394 52 M HA -0.087 4.411 4.480 0.030 0.000 0.264 52 M C 1.828 178.262 176.300 0.223 0.000 1.073 52 M CA 1.017 56.280 55.300 -0.061 0.000 1.111 52 M CB -1.024 31.520 32.600 -0.094 0.000 1.401 52 M HN 0.003 nan 8.290 nan 0.000 0.448 53 E N 0.197 120.489 120.200 0.155 0.000 2.273 53 E HA -0.236 4.132 4.350 0.030 0.000 0.198 53 E C 1.709 178.435 176.600 0.210 0.000 1.002 53 E CA 0.959 57.468 56.400 0.180 0.000 0.828 53 E CB -0.506 29.253 29.700 0.099 0.000 0.747 53 E HN 0.642 nan 8.360 nan 0.000 0.491 54 Q N 0.380 120.300 119.800 0.200 0.000 2.364 54 Q HA -0.073 4.285 4.340 0.030 0.000 0.207 54 Q C 0.315 176.406 176.000 0.151 0.000 0.970 54 Q CA 0.586 56.494 55.803 0.174 0.000 0.888 54 Q CB 0.235 29.087 28.738 0.191 0.000 0.951 54 Q HN 0.198 nan 8.270 nan 0.000 0.469 55 E N 0.023 120.310 120.200 0.145 0.000 2.343 55 E HA 0.275 4.643 4.350 0.030 0.000 0.269 55 E C -0.006 176.733 176.600 0.232 0.000 1.047 55 E CA -0.037 56.376 56.400 0.022 0.000 0.874 55 E CB 1.141 30.532 29.700 -0.514 0.000 1.033 55 E HN 0.183 nan 8.360 nan 0.000 0.409 56 G N 1.340 110.250 108.800 0.184 0.000 2.511 56 G HA2 0.305 4.283 3.960 0.030 0.000 0.316 56 G HA3 0.305 4.283 3.960 0.030 0.000 0.316 56 G C -1.820 173.307 174.900 0.379 0.000 1.210 56 G CA -1.243 44.019 45.100 0.270 0.000 0.969 56 G HN 0.235 nan 8.290 nan 0.000 0.492 57 P HA -0.128 nan 4.420 nan 0.000 0.217 57 P C 1.823 179.292 177.300 0.282 0.000 1.148 57 P CA 1.442 64.754 63.100 0.353 0.000 0.828 57 P CB 0.220 32.050 31.700 0.217 0.000 0.783 58 E N -0.614 119.708 120.200 0.203 0.000 2.106 58 E HA -0.240 4.128 4.350 0.030 0.000 0.192 58 E C 2.038 178.702 176.600 0.106 0.000 0.984 58 E CA 1.284 57.770 56.400 0.142 0.000 0.806 58 E CB -1.511 28.264 29.700 0.124 0.000 0.750 58 E HN 0.321 nan 8.360 nan 0.000 0.458 59 Y N 0.489 120.765 120.300 -0.040 0.000 2.145 59 Y HA -0.178 4.391 4.550 0.031 0.000 0.286 59 Y C 1.925 177.666 175.900 -0.264 0.000 1.145 59 Y CA 2.085 60.048 58.100 -0.229 0.000 1.148 59 Y CB -0.518 37.703 38.460 -0.400 0.000 0.981 59 Y HN -0.020 nan 8.280 nan 0.000 0.507 60 W N 0.340 121.740 121.300 0.165 0.000 2.418 60 W HA -0.050 4.627 4.660 0.028 0.000 0.292 60 W C 2.400 178.935 176.519 0.027 0.000 1.213 60 W CA 1.017 58.417 57.345 0.091 0.000 1.283 60 W CB -0.410 29.159 29.460 0.182 0.000 1.119 60 W HN 0.066 nan 8.180 nan 0.000 0.542 61 E N 1.066 121.404 120.200 0.230 0.000 2.051 61 E HA -0.225 4.143 4.350 0.030 0.000 0.192 61 E C 2.148 178.782 176.600 0.056 0.000 0.991 61 E CA 1.581 58.068 56.400 0.144 0.000 0.799 61 E CB -0.188 29.585 29.700 0.121 0.000 0.748 61 E HN 0.148 nan 8.360 nan 0.000 0.449 62 R N -0.057 120.420 120.500 -0.038 0.000 2.073 62 R HA -0.088 4.270 4.340 0.030 0.000 0.229 62 R C 2.016 178.213 176.300 -0.172 0.000 1.120 62 R CA 1.299 57.337 56.100 -0.104 0.000 0.967 62 R CB -0.037 30.176 30.300 -0.144 0.000 0.862 62 R HN 0.074 nan 8.270 nan 0.000 0.436 63 E N 0.043 120.055 120.200 -0.312 0.000 2.058 63 E HA -0.166 4.202 4.350 0.030 0.000 0.194 63 E C 1.944 178.531 176.600 -0.021 0.000 0.997 63 E CA 1.903 58.056 56.400 -0.411 0.000 0.801 63 E CB -0.478 28.771 29.700 -0.751 0.000 0.746 63 E HN 0.360 nan 8.360 nan 0.000 0.450 64 T N 1.659 116.327 114.554 0.190 0.000 2.788 64 T HA -0.162 4.206 4.350 0.030 0.000 0.268 64 T C 1.948 176.727 174.700 0.132 0.000 1.044 64 T CA 1.338 63.626 62.100 0.313 0.000 1.139 64 T CB -0.112 68.958 68.868 0.337 0.000 0.867 64 T HN 0.238 nan 8.240 nan 0.000 0.454 65 Q N 0.428 120.264 119.800 0.060 0.000 2.123 65 Q HA -0.001 4.357 4.340 0.030 0.000 0.199 65 Q C 2.432 178.414 176.000 -0.029 0.000 0.966 65 Q CA 0.958 56.773 55.803 0.019 0.000 0.845 65 Q CB -0.058 28.685 28.738 0.009 0.000 0.907 65 Q HN 0.437 nan 8.270 nan 0.000 0.439 66 K N 0.320 120.681 120.400 -0.065 0.000 2.147 66 K HA -0.111 4.227 4.320 0.030 0.000 0.205 66 K C 2.039 178.579 176.600 -0.101 0.000 1.049 66 K CA 1.071 57.298 56.287 -0.100 0.000 0.936 66 K CB -0.097 32.306 32.500 -0.161 0.000 0.722 66 K HN 0.132 nan 8.250 nan 0.000 0.446 67 A N 2.010 124.773 122.820 -0.096 0.000 1.898 67 A HA -0.144 4.194 4.320 0.030 0.000 0.216 67 A C 1.885 179.276 177.584 -0.321 0.000 1.181 67 A CA 1.239 53.119 52.037 -0.261 0.000 0.620 67 A CB -0.126 18.452 19.000 -0.704 0.000 0.819 67 A HN 0.093 nan 8.150 nan 0.000 0.442 68 K N -0.293 120.014 120.400 -0.155 0.000 2.097 68 K HA -0.099 4.239 4.320 0.030 0.000 0.206 68 K C 2.060 178.622 176.600 -0.063 0.000 1.049 68 K CA 1.271 57.526 56.287 -0.054 0.000 0.933 68 K CB -0.918 31.602 32.500 0.033 0.000 0.717 68 K HN 0.455 nan 8.250 nan 0.000 0.442 69 G N 1.722 110.484 108.800 -0.064 0.000 2.422 69 G HA2 -0.244 3.734 3.960 0.030 0.000 0.218 69 G HA3 -0.244 3.734 3.960 0.030 0.000 0.218 69 G C 1.534 176.416 174.900 -0.030 0.000 1.146 69 G CA 0.288 45.365 45.100 -0.038 0.000 0.769 69 G HN 0.206 nan 8.290 nan 0.000 0.547 70 Q N 0.518 120.249 119.800 -0.114 0.000 2.050 70 Q HA -0.088 4.270 4.340 0.030 0.000 0.202 70 Q C 2.466 178.413 176.000 -0.088 0.000 0.980 70 Q CA 1.303 57.045 55.803 -0.102 0.000 0.840 70 Q CB -0.427 28.157 28.738 -0.256 0.000 0.898 70 Q HN 0.647 nan 8.270 nan 0.000 0.424 71 E N 0.344 120.327 120.200 -0.361 0.000 2.114 71 E HA -0.252 4.116 4.350 0.030 0.000 0.199 71 E C 2.068 178.699 176.600 0.052 0.000 1.008 71 E CA 1.292 57.570 56.400 -0.204 0.000 0.810 71 E CB 0.034 29.688 29.700 -0.077 0.000 0.739 71 E HN 0.229 nan 8.360 nan 0.000 0.456 72 Q N -0.596 119.238 119.800 0.057 0.000 2.123 72 Q HA -0.133 4.225 4.340 0.030 0.000 0.199 72 Q C 1.482 177.546 176.000 0.106 0.000 0.966 72 Q CA 1.132 56.978 55.803 0.072 0.000 0.845 72 Q CB -0.357 28.408 28.738 0.045 0.000 0.907 72 Q HN 0.439 nan 8.270 nan 0.000 0.439 73 W N -0.477 120.804 121.300 -0.031 0.000 2.355 73 W HA -0.186 4.492 4.660 0.030 0.000 0.309 73 W C 1.317 177.792 176.519 -0.074 0.000 1.206 73 W CA 1.357 58.657 57.345 -0.075 0.000 1.284 73 W CB -0.340 29.041 29.460 -0.132 0.000 1.145 73 W HN 0.123 nan 8.180 nan 0.000 0.502 74 F N 0.432 120.557 119.950 0.292 0.000 2.171 74 F HA -0.154 4.392 4.527 0.030 0.000 0.300 74 F C 2.757 178.539 175.800 -0.030 0.000 1.090 74 F CA 2.216 60.327 58.000 0.186 0.000 1.293 74 F CB -0.855 38.328 39.000 0.305 0.000 1.013 74 F HN -0.169 nan 8.300 nan 0.000 0.486 75 R N 0.387 120.973 120.500 0.143 0.000 2.070 75 R HA -0.137 4.221 4.340 0.030 0.000 0.233 75 R C 2.099 178.354 176.300 -0.074 0.000 1.137 75 R CA 1.905 58.035 56.100 0.050 0.000 0.945 75 R CB -0.611 29.719 30.300 0.050 0.000 0.845 75 R HN 0.144 nan 8.270 nan 0.000 0.430 76 V N 0.673 120.496 119.914 -0.152 0.000 2.343 76 V HA -0.223 3.915 4.120 0.030 0.000 0.247 76 V C 2.336 178.219 176.094 -0.351 0.000 1.051 76 V CA 2.059 64.225 62.300 -0.225 0.000 1.036 76 V CB -0.460 31.230 31.823 -0.222 0.000 0.654 76 V HN 0.377 nan 8.190 nan 0.000 0.451 77 S N 0.276 115.654 115.700 -0.537 0.000 2.353 77 S HA -0.198 4.290 4.470 0.030 0.000 0.222 77 S C 1.959 176.285 174.600 -0.457 0.000 1.035 77 S CA 1.776 59.577 58.200 -0.665 0.000 1.025 77 S CB -0.508 62.031 63.200 -1.102 0.000 0.902 77 S HN 0.461 nan 8.310 nan 0.000 0.440 78 L N 1.116 122.189 121.223 -0.250 0.000 2.081 78 L HA -0.189 4.169 4.340 0.030 0.000 0.212 78 L C 2.832 179.606 176.870 -0.160 0.000 1.080 78 L CA 1.395 56.177 54.840 -0.097 0.000 0.754 78 L CB -0.408 41.699 42.059 0.079 0.000 0.893 78 L HN 0.281 nan 8.230 nan 0.000 0.433 79 R N 0.142 120.532 120.500 -0.183 0.000 2.066 79 R HA -0.142 4.216 4.340 0.030 0.000 0.232 79 R C 1.981 178.103 176.300 -0.296 0.000 1.131 79 R CA 1.607 57.599 56.100 -0.180 0.000 0.955 79 R CB -0.165 30.050 30.300 -0.143 0.000 0.851 79 R HN 0.407 nan 8.270 nan 0.000 0.432 80 N N 0.965 119.413 118.700 -0.420 0.000 2.223 80 N HA -0.132 4.626 4.740 0.030 0.000 0.185 80 N C 1.856 176.761 175.510 -1.008 0.000 1.016 80 N CA 0.947 53.604 53.050 -0.654 0.000 0.863 80 N CB -0.206 37.888 38.487 -0.655 0.000 0.983 80 N HN 0.251 nan 8.380 nan 0.000 0.429 81 L N -0.041 120.703 121.223 -0.799 0.000 2.156 81 L HA -0.064 4.294 4.340 0.030 0.000 0.208 81 L C 2.110 178.718 176.870 -0.436 0.000 1.095 81 L CA 0.280 54.643 54.840 -0.795 0.000 0.770 81 L CB -0.294 41.068 42.059 -1.162 0.000 0.914 81 L HN 0.087 nan 8.230 nan 0.000 0.439 82 L N 0.133 121.162 121.223 -0.323 0.000 1.990 82 L HA -0.164 4.194 4.340 0.030 0.000 0.213 82 L C 2.397 179.212 176.870 -0.093 0.000 1.072 82 L CA 2.272 57.011 54.840 -0.168 0.000 0.755 82 L CB -1.094 40.887 42.059 -0.130 0.000 0.889 82 L HN 0.196 nan 8.230 nan 0.000 0.432 83 G N -2.098 106.604 108.800 -0.163 0.000 2.418 83 G HA2 -0.290 3.688 3.960 0.030 0.000 0.217 83 G HA3 -0.290 3.688 3.960 0.030 0.000 0.217 83 G C 1.359 176.283 174.900 0.040 0.000 1.158 83 G CA 0.787 45.842 45.100 -0.075 0.000 0.771 83 G HN 0.392 nan 8.290 nan 0.000 0.545 84 Y N -0.097 120.130 120.300 -0.122 0.000 2.165 84 Y HA -0.047 4.521 4.550 0.030 0.000 0.286 84 Y C 1.950 177.679 175.900 -0.286 0.000 1.155 84 Y CA 0.117 58.079 58.100 -0.230 0.000 1.164 84 Y CB -0.832 37.434 38.460 -0.323 0.000 0.978 84 Y HN 0.353 nan 8.280 nan 0.000 0.513 85 Y N 0.006 120.348 120.300 0.071 0.000 2.524 85 Y HA 0.149 4.717 4.550 0.030 0.000 0.266 85 Y C 0.857 176.775 175.900 0.030 0.000 1.180 85 Y CA -0.291 57.842 58.100 0.055 0.000 1.244 85 Y CB -0.515 37.992 38.460 0.080 0.000 1.125 85 Y HN 0.165 nan 8.280 nan 0.000 0.524 86 N N 2.030 120.802 118.700 0.120 0.000 2.669 86 N HA -0.251 4.507 4.740 0.030 0.000 0.266 86 N C -0.935 174.624 175.510 0.081 0.000 1.024 86 N CA 0.031 53.124 53.050 0.072 0.000 0.766 86 N CB -0.412 38.106 38.487 0.051 0.000 0.898 86 N HN 0.563 nan 8.380 nan 0.000 0.548 87 Q N 0.459 120.301 119.800 0.070 0.000 2.226 87 Q HA 0.427 4.785 4.340 0.030 0.000 0.256 87 Q C -0.218 175.823 176.000 0.068 0.000 0.962 87 Q CA -0.701 55.143 55.803 0.068 0.000 0.887 87 Q CB 1.490 30.237 28.738 0.015 0.000 1.282 87 Q HN 0.224 nan 8.270 nan 0.000 0.449 88 S N 0.711 116.467 115.700 0.093 0.000 2.580 88 S HA 0.263 4.751 4.470 0.030 0.000 0.274 88 S C 0.191 174.866 174.600 0.125 0.000 1.329 88 S CA -0.458 57.793 58.200 0.084 0.000 1.036 88 S CB 0.998 64.239 63.200 0.067 0.000 0.919 88 S HN 0.713 nan 8.310 nan 0.000 0.515 89 A N 2.190 125.063 122.820 0.087 0.000 2.579 89 A HA 0.424 4.762 4.320 0.030 0.000 0.273 89 A C 1.470 179.092 177.584 0.063 0.000 1.363 89 A CA 0.033 52.127 52.037 0.095 0.000 0.953 89 A CB -0.762 18.272 19.000 0.057 0.000 1.034 89 A HN 0.887 nan 8.150 nan 0.000 0.536 90 G N -1.082 107.749 108.800 0.053 0.000 2.887 90 G HA2 0.407 4.385 3.960 0.030 0.000 0.211 90 G HA3 0.407 4.385 3.960 0.030 0.000 0.211 90 G C 0.699 175.587 174.900 -0.020 0.000 1.152 90 G CA 0.718 45.828 45.100 0.016 0.000 0.769 90 G HN 0.711 nan 8.290 nan 0.000 0.541 91 G N -0.092 108.677 108.800 -0.051 0.000 2.971 91 G HA2 0.505 4.483 3.960 0.030 0.000 0.235 91 G HA3 0.505 4.483 3.960 0.030 0.000 0.235 91 G C -0.466 174.234 174.900 -0.334 0.000 1.351 91 G CA 0.190 45.186 45.100 -0.174 0.000 1.039 91 G HN 0.617 nan 8.290 nan 0.000 0.563 92 S N -1.067 114.362 115.700 -0.452 0.000 2.501 92 S HA 0.741 5.229 4.470 0.030 0.000 0.301 92 S C -0.866 173.322 174.600 -0.687 0.000 1.096 92 S CA -0.753 57.186 58.200 -0.435 0.000 1.063 92 S CB 1.575 64.656 63.200 -0.198 0.000 1.042 92 S HN 0.668 nan 8.310 nan 0.000 0.494 93 H N 0.777 119.813 119.070 -0.056 0.000 2.894 93 H HA 0.698 5.272 4.556 0.030 0.000 0.368 93 H C -0.586 174.681 175.328 -0.102 0.000 1.181 93 H CA -0.645 55.320 56.048 -0.138 0.000 1.146 93 H CB 1.818 31.502 29.762 -0.131 0.000 1.839 93 H HN 0.889 nan 8.280 nan 0.000 0.557 94 T N -0.452 114.065 114.554 -0.062 0.000 2.886 94 T HA 0.495 4.863 4.350 0.030 0.000 0.292 94 T C -0.892 173.845 174.700 0.062 0.000 1.012 94 T CA -0.898 61.207 62.100 0.008 0.000 0.982 94 T CB 1.519 70.378 68.868 -0.015 0.000 1.018 94 T HN 0.286 nan 8.240 nan 0.000 0.451 95 L N 2.503 123.876 121.223 0.251 0.000 2.372 95 L HA 0.558 4.916 4.340 0.030 0.000 0.273 95 L C -0.670 176.501 176.870 0.501 0.000 0.989 95 L CA -0.221 54.875 54.840 0.427 0.000 0.841 95 L CB 1.704 44.085 42.059 0.537 0.000 1.225 95 L HN 0.836 nan 8.230 nan 0.000 0.414 96 Q N 3.526 123.582 119.800 0.427 0.000 2.301 96 Q HA 0.620 4.978 4.340 0.030 0.000 0.267 96 Q C -1.315 174.919 176.000 0.389 0.000 1.035 96 Q CA -0.675 55.339 55.803 0.351 0.000 0.856 96 Q CB 2.601 31.452 28.738 0.188 0.000 1.337 96 Q HN 0.654 nan 8.270 nan 0.000 0.450 97 Q N 1.873 121.825 119.800 0.253 0.000 2.315 97 Q HA 0.531 4.889 4.340 0.030 0.000 0.273 97 Q C -1.755 174.157 176.000 -0.148 0.000 1.053 97 Q CA -0.431 55.356 55.803 -0.027 0.000 0.817 97 Q CB 1.827 30.582 28.738 0.029 0.000 1.326 97 Q HN 0.636 nan 8.270 nan 0.000 0.423 98 M N 2.690 122.114 119.600 -0.292 0.000 2.253 98 M HA 0.465 4.963 4.480 0.030 0.000 0.314 98 M C -1.097 175.122 176.300 -0.134 0.000 1.019 98 M CA -0.602 54.512 55.300 -0.310 0.000 0.932 98 M CB 2.237 34.542 32.600 -0.492 0.000 1.606 98 M HN 0.774 nan 8.290 nan 0.000 0.430 99 S N 1.896 117.625 115.700 0.049 0.000 2.546 99 S HA 1.029 5.517 4.470 0.030 0.000 0.274 99 S C -0.623 174.185 174.600 0.346 0.000 1.121 99 S CA -0.336 57.967 58.200 0.171 0.000 0.887 99 S CB 2.525 65.806 63.200 0.135 0.000 1.094 99 S HN 1.087 nan 8.310 nan 0.000 0.474 100 G N -0.123 108.906 108.800 0.381 0.000 2.323 100 G HA2 0.499 4.477 3.960 0.030 0.000 0.291 100 G HA3 0.499 4.477 3.960 0.030 0.000 0.291 100 G C -1.124 173.990 174.900 0.356 0.000 1.278 100 G CA -0.044 45.301 45.100 0.409 0.000 0.860 100 G HN 2.122 nan 8.290 nan 0.000 0.504 101 c N -0.306 118.470 118.600 0.293 0.000 2.608 101 c HA 0.795 5.383 4.570 0.030 0.000 0.325 101 c C -1.138 173.068 174.090 0.192 0.000 1.147 101 c CA -1.345 55.124 56.329 0.234 0.000 1.359 101 c CB 1.237 43.829 42.510 0.136 0.000 1.912 101 c HN 0.701 nan 8.230 nan 0.000 0.466 102 D N 2.303 122.825 120.400 0.203 0.000 2.225 102 D HA 0.657 5.315 4.640 0.030 0.000 0.249 102 D C -0.268 176.064 176.300 0.053 0.000 1.052 102 D CA -0.020 54.053 54.000 0.121 0.000 0.909 102 D CB 1.459 42.355 40.800 0.159 0.000 1.186 102 D HN 0.644 nan 8.370 nan 0.000 0.431 103 L N 0.941 122.159 121.223 -0.009 0.000 2.346 103 L HA 0.543 4.901 4.340 0.030 0.000 0.276 103 L C 1.131 177.979 176.870 -0.036 0.000 1.006 103 L CA -0.995 53.822 54.840 -0.037 0.000 0.817 103 L CB 1.936 43.898 42.059 -0.161 0.000 1.272 103 L HN 0.348 nan 8.230 nan 0.000 0.421 104 G N 0.686 109.495 108.800 0.015 0.000 2.516 104 G HA2 0.179 4.157 3.960 0.030 0.000 0.276 104 G HA3 0.179 4.157 3.960 0.030 0.000 0.276 104 G C 0.813 175.757 174.900 0.074 0.000 1.390 104 G CA -0.200 44.918 45.100 0.030 0.000 1.050 104 G HN 0.645 nan 8.290 nan 0.000 0.519 105 S N 0.311 116.064 115.700 0.087 0.000 2.370 105 S HA -0.104 4.384 4.470 0.030 0.000 0.226 105 S C 1.025 175.776 174.600 0.252 0.000 1.033 105 S CA 1.383 59.673 58.200 0.149 0.000 1.011 105 S CB -0.340 62.915 63.200 0.090 0.000 0.852 105 S HN 0.775 nan 8.310 nan 0.000 0.457 106 D N 0.439 120.952 120.400 0.188 0.000 2.344 106 D HA -0.037 4.621 4.640 0.030 0.000 0.253 106 D C -0.304 176.178 176.300 0.303 0.000 1.255 106 D CA -0.419 53.707 54.000 0.210 0.000 0.894 106 D CB 0.339 41.213 40.800 0.123 0.000 1.067 106 D HN 0.241 nan 8.370 nan 0.000 0.492 107 W N 2.453 123.788 121.300 0.058 0.000 2.596 107 W HA -0.100 4.576 4.660 0.027 0.000 0.255 107 W C 1.170 177.767 176.519 0.130 0.000 1.232 107 W CA -0.097 57.285 57.345 0.062 0.000 1.230 107 W CB -0.659 28.819 29.460 0.031 0.000 1.141 107 W HN 0.226 nan 8.180 nan 0.000 0.628 108 R N 0.322 120.991 120.500 0.280 0.000 2.784 108 R HA 0.100 4.458 4.340 0.030 0.000 0.266 108 R C 0.172 176.550 176.300 0.130 0.000 1.044 108 R CA -0.890 55.320 56.100 0.183 0.000 1.151 108 R CB 0.013 30.381 30.300 0.114 0.000 1.037 108 R HN -0.187 nan 8.270 nan 0.000 0.478 109 L N 2.073 123.356 121.223 0.099 0.000 2.525 109 L HA -0.065 4.293 4.340 0.030 0.000 0.278 109 L C 0.687 177.583 176.870 0.043 0.000 1.218 109 L CA 0.949 55.827 54.840 0.064 0.000 0.878 109 L CB 0.433 42.518 42.059 0.044 0.000 1.127 109 L HN 0.626 nan 8.230 nan 0.000 0.492 110 L N 3.582 124.826 121.223 0.035 0.000 2.547 110 L HA 0.378 4.736 4.340 0.030 0.000 0.218 110 L C 0.474 177.342 176.870 -0.002 0.000 1.048 110 L CA -0.092 54.761 54.840 0.022 0.000 0.859 110 L CB 0.166 42.242 42.059 0.029 0.000 1.128 110 L HN 0.746 nan 8.230 nan 0.000 0.483 111 R N -1.029 119.470 120.500 -0.001 0.000 2.644 111 R HA 0.370 4.728 4.340 0.030 0.000 0.257 111 R C -1.162 175.106 176.300 -0.054 0.000 1.082 111 R CA -0.211 55.844 56.100 -0.075 0.000 0.927 111 R CB 1.437 31.652 30.300 -0.142 0.000 1.258 111 R HN 0.081 nan 8.270 nan 0.000 0.459 112 G N 1.980 110.708 108.800 -0.120 0.000 2.389 112 G HA2 0.548 4.526 3.960 0.030 0.000 0.317 112 G HA3 0.548 4.526 3.960 0.030 0.000 0.317 112 G C -1.615 173.181 174.900 -0.174 0.000 1.137 112 G CA -0.176 44.896 45.100 -0.047 0.000 0.870 112 G HN 0.411 nan 8.290 nan 0.000 0.496 113 Y N 0.002 120.333 120.300 0.052 0.000 2.406 113 Y HA 0.577 5.146 4.550 0.031 0.000 0.340 113 Y C -0.453 175.457 175.900 0.017 0.000 0.975 113 Y CA -0.813 57.306 58.100 0.032 0.000 1.056 113 Y CB 2.748 41.239 38.460 0.051 0.000 1.210 113 Y HN 0.533 nan 8.280 nan 0.000 0.448 114 L N 5.459 126.759 121.223 0.128 0.000 2.710 114 L HA 0.443 4.801 4.340 0.030 0.000 0.262 114 L C -1.835 175.055 176.870 0.034 0.000 0.940 114 L CA -0.208 54.630 54.840 -0.003 0.000 0.944 114 L CB 1.514 43.502 42.059 -0.118 0.000 1.348 114 L HN 0.699 nan 8.230 nan 0.000 0.425 115 Q N 3.418 123.185 119.800 -0.055 0.000 2.340 115 Q HA 0.622 4.980 4.340 0.030 0.000 0.276 115 Q C -1.649 174.303 176.000 -0.080 0.000 1.048 115 Q CA -0.748 55.097 55.803 0.070 0.000 0.832 115 Q CB 2.308 31.113 28.738 0.112 0.000 1.373 115 Q HN 0.439 nan 8.270 nan 0.000 0.409 116 F N 0.516 120.638 119.950 0.286 0.000 2.557 116 F HA 0.903 5.449 4.527 0.031 0.000 0.336 116 F C -0.113 175.877 175.800 0.317 0.000 1.058 116 F CA -0.695 57.504 58.000 0.332 0.000 0.988 116 F CB 2.350 41.620 39.000 0.450 0.000 1.275 116 F HN 0.808 nan 8.300 nan 0.000 0.488 117 A N 1.047 124.179 122.820 0.520 0.000 2.549 117 A HA 0.665 5.003 4.320 0.030 0.000 0.297 117 A C -2.482 175.319 177.584 0.362 0.000 1.061 117 A CA -0.520 51.747 52.037 0.383 0.000 0.690 117 A CB 1.137 20.281 19.000 0.240 0.000 1.287 117 A HN 0.649 nan 8.150 nan 0.000 0.402 118 Y N 1.494 121.863 120.300 0.115 0.000 2.338 118 Y HA 0.465 5.033 4.550 0.030 0.000 0.333 118 Y C 0.290 176.163 175.900 -0.044 0.000 0.968 118 Y CA -0.573 57.503 58.100 -0.040 0.000 1.123 118 Y CB 1.155 39.463 38.460 -0.253 0.000 1.165 118 Y HN 0.908 nan 8.280 nan 0.000 0.452 119 E N 3.463 123.383 120.200 -0.467 0.000 2.694 119 E HA -0.220 4.148 4.350 0.030 0.000 0.272 119 E C 0.941 177.479 176.600 -0.104 0.000 1.040 119 E CA 1.094 57.301 56.400 -0.322 0.000 0.809 119 E CB -1.719 27.763 29.700 -0.363 0.000 1.389 119 E HN 1.364 nan 8.360 nan 0.000 0.413 120 G N 0.063 108.846 108.800 -0.027 0.000 2.160 120 G HA2 -0.362 3.616 3.960 0.030 0.000 0.251 120 G HA3 -0.362 3.616 3.960 0.030 0.000 0.251 120 G C 0.158 175.092 174.900 0.055 0.000 1.008 120 G CA 0.726 45.842 45.100 0.027 0.000 0.724 120 G HN 0.293 nan 8.290 nan 0.000 0.514 121 R N 0.080 120.630 120.500 0.083 0.000 2.686 121 R HA 0.318 4.676 4.340 0.030 0.000 0.286 121 R C -0.720 175.695 176.300 0.193 0.000 0.969 121 R CA -1.061 55.110 56.100 0.117 0.000 0.898 121 R CB 1.098 31.458 30.300 0.101 0.000 1.183 121 R HN 0.163 nan 8.270 nan 0.000 0.456 122 D N 2.101 122.610 120.400 0.181 0.000 2.648 122 D HA -0.161 4.497 4.640 0.030 0.000 0.229 122 D C -0.077 176.408 176.300 0.308 0.000 1.119 122 D CA 1.187 55.319 54.000 0.221 0.000 0.850 122 D CB 0.648 41.544 40.800 0.160 0.000 1.169 122 D HN 0.486 nan 8.370 nan 0.000 0.489 123 Y N 3.033 123.464 120.300 0.218 0.000 2.972 123 Y HA 0.373 4.941 4.550 0.030 0.000 0.211 123 Y C 0.142 176.147 175.900 0.176 0.000 0.969 123 Y CA 0.009 58.237 58.100 0.213 0.000 1.574 123 Y CB 0.550 39.158 38.460 0.248 0.000 1.364 123 Y HN 0.412 nan 8.280 nan 0.000 0.467 124 I N 0.905 121.610 120.570 0.225 0.000 2.769 124 I HA 0.689 4.877 4.170 0.030 0.000 0.298 124 I C -1.684 174.728 176.117 0.493 0.000 1.128 124 I CA -1.019 60.385 61.300 0.173 0.000 1.031 124 I CB 2.043 39.994 38.000 -0.082 0.000 1.235 124 I HN 0.290 nan 8.210 nan 0.000 0.423 125 A N 5.944 129.057 122.820 0.489 0.000 2.515 125 A HA 0.657 4.995 4.320 0.030 0.000 0.298 125 A C -1.829 176.009 177.584 0.423 0.000 1.059 125 A CA -0.546 51.770 52.037 0.466 0.000 0.698 125 A CB 1.691 20.849 19.000 0.263 0.000 1.289 125 A HN 0.627 nan 8.150 nan 0.000 0.404 126 L N 1.969 123.287 121.223 0.158 0.000 2.319 126 L HA 0.278 4.636 4.340 0.030 0.000 0.280 126 L C 0.526 177.277 176.870 -0.198 0.000 1.099 126 L CA -0.087 54.544 54.840 -0.348 0.000 0.828 126 L CB 0.316 42.054 42.059 -0.536 0.000 1.150 126 L HN 0.788 nan 8.230 nan 0.000 0.442 127 N N 2.872 121.434 118.700 -0.231 0.000 2.371 127 N HA -0.068 4.690 4.740 0.030 0.000 0.243 127 N C 0.712 176.121 175.510 -0.167 0.000 1.287 127 N CA 0.281 53.247 53.050 -0.141 0.000 0.911 127 N CB 0.793 39.211 38.487 -0.114 0.000 1.142 127 N HN 0.860 nan 8.380 nan 0.000 0.451 128 E N 0.083 120.198 120.200 -0.141 0.000 2.204 128 E HA -0.205 4.163 4.350 0.030 0.000 0.195 128 E C 0.589 177.110 176.600 -0.130 0.000 0.990 128 E CA 1.134 57.437 56.400 -0.161 0.000 0.821 128 E CB 0.033 29.645 29.700 -0.147 0.000 0.750 128 E HN 0.603 nan 8.360 nan 0.000 0.477 129 D N 0.182 120.516 120.400 -0.110 0.000 2.371 129 D HA -0.170 4.488 4.640 0.030 0.000 0.221 129 D C 0.782 177.020 176.300 -0.102 0.000 0.986 129 D CA 0.191 54.137 54.000 -0.089 0.000 0.899 129 D CB -0.075 40.684 40.800 -0.068 0.000 0.902 129 D HN 0.155 nan 8.370 nan 0.000 0.530 130 L N -1.267 119.867 121.223 -0.147 0.000 4.001 130 L HA -0.259 4.099 4.340 0.030 0.000 0.413 130 L C 0.971 177.741 176.870 -0.167 0.000 1.185 130 L CA 0.878 55.620 54.840 -0.165 0.000 0.963 130 L CB -2.108 39.897 42.059 -0.091 0.000 1.976 130 L HN 0.236 nan 8.230 nan 0.000 0.939 131 K N -2.020 118.269 120.400 -0.185 0.000 2.493 131 K HA 0.261 4.599 4.320 0.030 0.000 0.201 131 K C 0.880 177.379 176.600 -0.167 0.000 1.355 131 K CA 0.810 57.022 56.287 -0.125 0.000 0.953 131 K CB 1.003 33.471 32.500 -0.053 0.000 1.316 131 K HN 0.457 nan 8.250 nan 0.000 0.522 132 T N -1.679 112.749 114.554 -0.209 0.000 2.940 132 T HA 0.522 4.890 4.350 0.030 0.000 0.288 132 T C -1.064 173.491 174.700 -0.242 0.000 1.033 132 T CA -0.785 61.241 62.100 -0.125 0.000 1.033 132 T CB 1.160 70.022 68.868 -0.010 0.000 1.079 132 T HN 0.083 nan 8.240 nan 0.000 0.496 133 W N 0.465 121.818 121.300 0.088 0.000 2.627 133 W HA 0.569 5.247 4.660 0.030 0.000 0.339 133 W C -0.224 176.327 176.519 0.054 0.000 1.058 133 W CA -0.719 56.688 57.345 0.102 0.000 1.223 133 W CB 2.018 31.565 29.460 0.146 0.000 1.389 133 W HN 0.600 nan 8.180 nan 0.000 0.541 134 T N 2.491 117.232 114.554 0.312 0.000 2.772 134 T HA 0.629 4.997 4.350 0.030 0.000 0.288 134 T C -0.096 174.681 174.700 0.129 0.000 0.994 134 T CA -0.468 61.734 62.100 0.171 0.000 0.951 134 T CB 0.728 69.670 68.868 0.124 0.000 0.933 134 T HN 0.492 nan 8.240 nan 0.000 0.447 135 A N 2.147 124.986 122.820 0.032 0.000 2.279 135 A HA 0.826 5.164 4.320 0.030 0.000 0.303 135 A C 1.175 178.729 177.584 -0.050 0.000 1.108 135 A CA -0.371 51.613 52.037 -0.089 0.000 0.830 135 A CB 0.554 19.456 19.000 -0.163 0.000 1.106 135 A HN 0.932 nan 8.150 nan 0.000 0.493 136 A N 0.626 123.400 122.820 -0.075 0.000 2.035 136 A HA 0.428 4.766 4.320 0.030 0.000 0.208 136 A C 0.472 178.064 177.584 0.014 0.000 1.206 136 A CA 1.387 53.430 52.037 0.010 0.000 0.773 136 A CB -0.130 18.918 19.000 0.080 0.000 0.878 136 A HN 0.904 nan 8.150 nan 0.000 0.469 137 D N -3.848 116.538 120.400 -0.023 0.000 2.798 137 D HA 0.375 5.033 4.640 0.030 0.000 0.308 137 D C 0.574 176.814 176.300 -0.100 0.000 1.187 137 D CA -0.699 53.296 54.000 -0.010 0.000 1.033 137 D CB 0.071 40.928 40.800 0.095 0.000 1.445 137 D HN -0.209 nan 8.370 nan 0.000 0.550 138 M N -0.057 119.477 119.600 -0.110 0.000 2.175 138 M HA 0.067 4.565 4.480 0.030 0.000 0.264 138 M C 1.956 178.089 176.300 -0.277 0.000 1.063 138 M CA 1.634 56.831 55.300 -0.171 0.000 1.119 138 M CB -1.453 31.060 32.600 -0.144 0.000 1.377 138 M HN 0.710 nan 8.290 nan 0.000 0.415 139 A N -0.215 122.400 122.820 -0.342 0.000 1.933 139 A HA -0.004 4.334 4.320 0.030 0.000 0.218 139 A C 2.386 179.727 177.584 -0.404 0.000 1.175 139 A CA 1.967 53.713 52.037 -0.485 0.000 0.628 139 A CB -0.905 17.575 19.000 -0.867 0.000 0.814 139 A HN 0.473 nan 8.150 nan 0.000 0.444 140 A N -0.533 122.050 122.820 -0.395 0.000 1.908 140 A HA -0.219 4.119 4.320 0.030 0.000 0.218 140 A C 2.021 179.265 177.584 -0.566 0.000 1.181 140 A CA 1.672 53.232 52.037 -0.795 0.000 0.627 140 A CB -0.543 17.942 19.000 -0.858 0.000 0.818 140 A HN 0.554 nan 8.150 nan 0.000 0.445 141 Q N -0.232 119.329 119.800 -0.399 0.000 2.248 141 Q HA -0.180 4.178 4.340 0.030 0.000 0.208 141 Q C 1.995 177.786 176.000 -0.350 0.000 0.984 141 Q CA 1.523 57.138 55.803 -0.312 0.000 0.875 141 Q CB -0.603 27.999 28.738 -0.228 0.000 0.910 141 Q HN 0.827 nan 8.270 nan 0.000 0.433 142 I N 0.317 120.613 120.570 -0.457 0.000 2.353 142 I HA -0.192 3.996 4.170 0.030 0.000 0.248 142 I C 2.121 177.968 176.117 -0.450 0.000 1.119 142 I CA 1.252 62.261 61.300 -0.486 0.000 1.417 142 I CB -0.458 37.067 38.000 -0.791 0.000 1.078 142 I HN 0.069 nan 8.210 nan 0.000 0.421 143 T N 0.348 114.584 114.554 -0.529 0.000 2.857 143 T HA -0.109 4.259 4.350 0.030 0.000 0.266 143 T C 2.066 176.289 174.700 -0.795 0.000 1.048 143 T CA 0.834 62.481 62.100 -0.754 0.000 1.139 143 T CB -0.202 68.137 68.868 -0.881 0.000 0.874 143 T HN 0.221 nan 8.240 nan 0.000 0.455 144 R N 1.162 121.322 120.500 -0.566 0.000 2.097 144 R HA -0.082 4.276 4.340 0.030 0.000 0.236 144 R C 2.577 178.755 176.300 -0.203 0.000 1.135 144 R CA 1.644 57.525 56.100 -0.364 0.000 0.934 144 R CB -0.190 29.988 30.300 -0.203 0.000 0.846 144 R HN 0.310 nan 8.270 nan 0.000 0.431 145 R N 0.241 120.636 120.500 -0.174 0.000 2.096 145 R HA -0.116 4.242 4.340 0.030 0.000 0.235 145 R C 2.405 178.670 176.300 -0.058 0.000 1.127 145 R CA 1.501 57.547 56.100 -0.090 0.000 0.968 145 R CB -0.203 30.035 30.300 -0.105 0.000 0.861 145 R HN 0.202 nan 8.270 nan 0.000 0.440 146 K N -0.340 119.992 120.400 -0.113 0.000 2.057 146 K HA -0.151 4.187 4.320 0.030 0.000 0.206 146 K C 1.455 178.146 176.600 0.151 0.000 1.050 146 K CA 1.138 57.413 56.287 -0.021 0.000 0.935 146 K CB 0.034 32.486 32.500 -0.080 0.000 0.715 146 K HN 0.146 nan 8.250 nan 0.000 0.439 147 W N 1.979 123.170 121.300 -0.182 0.000 2.409 147 W HA -0.018 4.659 4.660 0.030 0.000 0.299 147 W C 1.850 178.359 176.519 -0.015 0.000 1.203 147 W CA 0.513 57.740 57.345 -0.196 0.000 1.298 147 W CB -0.704 28.400 29.460 -0.594 0.000 1.127 147 W HN 0.208 nan 8.180 nan 0.000 0.528 148 E N -0.055 120.282 120.200 0.228 0.000 2.097 148 E HA -0.298 4.070 4.350 0.030 0.000 0.196 148 E C 1.989 178.703 176.600 0.190 0.000 1.000 148 E CA 1.607 58.169 56.400 0.269 0.000 0.804 148 E CB -0.470 29.352 29.700 0.204 0.000 0.740 148 E HN 0.398 nan 8.360 nan 0.000 0.454 149 Q N 0.814 120.694 119.800 0.134 0.000 1.990 149 Q HA -0.149 4.209 4.340 0.030 0.000 0.200 149 Q C 2.292 178.352 176.000 0.099 0.000 0.980 149 Q CA 1.980 57.840 55.803 0.097 0.000 0.832 149 Q CB -0.085 28.693 28.738 0.066 0.000 0.897 149 Q HN 0.257 nan 8.270 nan 0.000 0.427 150 S N -0.950 114.816 115.700 0.110 0.000 2.500 150 S HA -0.012 4.476 4.470 0.030 0.000 0.239 150 S C 1.321 175.964 174.600 0.072 0.000 0.989 150 S CA 0.989 59.237 58.200 0.080 0.000 0.951 150 S CB -0.459 62.789 63.200 0.079 0.000 0.759 150 S HN 0.729 nan 8.310 nan 0.000 0.523 151 G N 0.600 109.471 108.800 0.117 0.000 2.160 151 G HA2 -0.187 3.791 3.960 0.030 0.000 0.251 151 G HA3 -0.187 3.791 3.960 0.030 0.000 0.251 151 G C 0.903 175.881 174.900 0.131 0.000 1.008 151 G CA 0.372 45.547 45.100 0.125 0.000 0.724 151 G HN 1.180 nan 8.290 nan 0.000 0.514 152 A N 0.169 123.070 122.820 0.135 0.000 1.892 152 A HA 0.195 4.533 4.320 0.030 0.000 0.218 152 A C 2.921 180.695 177.584 0.317 0.000 1.188 152 A CA 3.027 55.097 52.037 0.056 0.000 0.631 152 A CB -1.025 17.846 19.000 -0.217 0.000 0.822 152 A HN 1.954 nan 8.150 nan 0.000 0.447 153 A N -0.478 122.675 122.820 0.555 0.000 1.917 153 A HA -0.238 4.100 4.320 0.030 0.000 0.219 153 A C 1.863 179.574 177.584 0.212 0.000 1.182 153 A CA 2.166 54.436 52.037 0.389 0.000 0.633 153 A CB -0.614 18.483 19.000 0.160 0.000 0.819 153 A HN 0.604 nan 8.150 nan 0.000 0.448 154 E N -1.436 118.862 120.200 0.164 0.000 2.085 154 E HA -0.231 4.137 4.350 0.030 0.000 0.194 154 E C 1.877 178.528 176.600 0.086 0.000 0.994 154 E CA 1.664 58.124 56.400 0.099 0.000 0.801 154 E CB -0.342 29.406 29.700 0.081 0.000 0.743 154 E HN 0.904 nan 8.360 nan 0.000 0.453 155 H N -1.285 117.774 119.070 -0.018 0.000 2.326 155 H HA -0.137 4.436 4.556 0.030 0.000 0.301 155 H C 1.475 176.766 175.328 -0.061 0.000 1.081 155 H CA 1.637 57.623 56.048 -0.102 0.000 1.334 155 H CB -0.068 29.540 29.762 -0.257 0.000 1.385 155 H HN 0.175 nan 8.280 nan 0.000 0.504 156 Y N 0.938 121.344 120.300 0.176 0.000 2.274 156 Y HA -0.155 4.413 4.550 0.030 0.000 0.290 156 Y C 2.681 178.636 175.900 0.092 0.000 1.145 156 Y CA 1.514 59.701 58.100 0.145 0.000 1.203 156 Y CB -0.277 38.273 38.460 0.149 0.000 0.984 156 Y HN 0.229 nan 8.280 nan 0.000 0.533 157 K N 0.292 120.802 120.400 0.183 0.000 2.026 157 K HA -0.189 4.149 4.320 0.030 0.000 0.208 157 K C 2.319 178.948 176.600 0.049 0.000 1.048 157 K CA 1.254 57.591 56.287 0.083 0.000 0.929 157 K CB -0.321 32.202 32.500 0.039 0.000 0.713 157 K HN 0.238 nan 8.250 nan 0.000 0.439 158 A N 0.366 123.189 122.820 0.006 0.000 1.940 158 A HA -0.211 4.127 4.320 0.030 0.000 0.219 158 A C 2.060 179.633 177.584 -0.019 0.000 1.176 158 A CA 1.562 53.576 52.037 -0.040 0.000 0.631 158 A CB -0.816 18.120 19.000 -0.106 0.000 0.814 158 A HN 0.646 nan 8.150 nan 0.000 0.446 159 Y N 0.130 120.365 120.300 -0.109 0.000 2.243 159 Y HA 0.032 4.600 4.550 0.029 0.000 0.293 159 Y C 1.741 177.667 175.900 0.044 0.000 1.124 159 Y CA 1.571 59.645 58.100 -0.044 0.000 1.159 159 Y CB -0.156 38.277 38.460 -0.044 0.000 1.008 159 Y HN 0.165 nan 8.280 nan 0.000 0.527 160 L N 0.201 121.473 121.223 0.082 0.000 2.478 160 L HA -0.041 4.317 4.340 0.030 0.000 0.223 160 L C 1.436 178.283 176.870 -0.038 0.000 1.140 160 L CA 1.018 55.872 54.840 0.023 0.000 0.842 160 L CB -0.211 41.948 42.059 0.166 0.000 0.953 160 L HN 0.327 nan 8.230 nan 0.000 0.452 161 E N -1.060 119.113 120.200 -0.046 0.000 2.490 161 E HA 0.108 4.476 4.350 0.030 0.000 0.209 161 E C 1.557 178.123 176.600 -0.056 0.000 0.971 161 E CA 0.427 56.805 56.400 -0.037 0.000 0.988 161 E CB 0.814 30.503 29.700 -0.020 0.000 1.029 161 E HN 0.431 nan 8.360 nan 0.000 0.496 162 G N 1.290 110.037 108.800 -0.088 0.000 2.478 162 G HA2 -0.050 3.928 3.960 0.030 0.000 0.211 162 G HA3 -0.050 3.928 3.960 0.030 0.000 0.211 162 G C 1.179 176.028 174.900 -0.085 0.000 1.726 162 G CA -0.065 44.990 45.100 -0.075 0.000 0.725 162 G HN -0.040 nan 8.290 nan 0.000 0.654 163 E N -0.283 119.852 120.200 -0.108 0.000 2.077 163 E HA -0.131 4.237 4.350 0.030 0.000 0.193 163 E C 2.448 179.002 176.600 -0.076 0.000 0.989 163 E CA 1.012 57.412 56.400 -0.000 0.000 0.800 163 E CB -0.238 29.508 29.700 0.077 0.000 0.746 163 E HN 0.345 nan 8.360 nan 0.000 0.452 164 c N 0.588 118.879 118.600 -0.515 0.000 2.388 164 c HA -0.171 4.417 4.570 0.030 0.000 0.277 164 c C 2.693 176.778 174.090 -0.007 0.000 1.210 164 c CA 1.030 57.182 56.329 -0.294 0.000 1.743 164 c CB -0.871 41.436 42.510 -0.339 0.000 2.047 164 c HN 0.217 nan 8.230 nan 0.000 0.458 165 V N 1.315 121.218 119.914 -0.019 0.000 2.231 165 V HA -0.278 3.860 4.120 0.030 0.000 0.248 165 V C 2.508 178.667 176.094 0.108 0.000 1.054 165 V CA 2.606 64.953 62.300 0.079 0.000 1.015 165 V CB -1.136 30.713 31.823 0.044 0.000 0.638 165 V HN 0.732 nan 8.190 nan 0.000 0.444 166 E N -0.849 119.347 120.200 -0.007 0.000 2.048 166 E HA -0.315 4.053 4.350 0.030 0.000 0.202 166 E C 1.999 178.487 176.600 -0.187 0.000 1.021 166 E CA 2.616 58.938 56.400 -0.130 0.000 0.825 166 E CB -0.324 29.262 29.700 -0.190 0.000 0.756 166 E HN 0.699 nan 8.360 nan 0.000 0.454 167 W N 0.276 121.459 121.300 -0.194 0.000 2.467 167 W HA -0.020 4.657 4.660 0.028 0.000 0.275 167 W C 2.204 178.300 176.519 -0.705 0.000 1.239 167 W CA 0.225 57.283 57.345 -0.479 0.000 1.266 167 W CB -0.357 28.863 29.460 -0.400 0.000 1.112 167 W HN 0.259 nan 8.180 nan 0.000 0.576 168 L N -0.147 121.035 121.223 -0.068 0.000 2.046 168 L HA -0.191 4.167 4.340 0.030 0.000 0.208 168 L C 2.123 178.915 176.870 -0.131 0.000 1.077 168 L CA 2.162 56.982 54.840 -0.033 0.000 0.747 168 L CB -1.215 40.854 42.059 0.017 0.000 0.896 168 L HN 0.002 nan 8.230 nan 0.000 0.432 169 H N -0.831 118.157 119.070 -0.137 0.000 2.387 169 H HA -0.127 4.448 4.556 0.031 0.000 0.299 169 H C 2.406 177.689 175.328 -0.075 0.000 1.090 169 H CA 2.064 58.080 56.048 -0.054 0.000 1.332 169 H CB 0.002 29.754 29.762 -0.015 0.000 1.386 169 H HN 0.298 nan 8.280 nan 0.000 0.516 170 R N -0.243 120.205 120.500 -0.087 0.000 2.070 170 R HA -0.180 4.178 4.340 0.030 0.000 0.232 170 R C 1.510 177.796 176.300 -0.024 0.000 1.138 170 R CA 1.642 57.657 56.100 -0.141 0.000 0.936 170 R CB -0.350 29.740 30.300 -0.350 0.000 0.839 170 R HN 0.289 nan 8.270 nan 0.000 0.429 171 Y N 1.014 121.314 120.300 -0.001 0.000 2.256 171 Y HA -0.184 4.385 4.550 0.031 0.000 0.288 171 Y C 2.164 177.800 175.900 -0.439 0.000 1.155 171 Y CA 0.845 58.861 58.100 -0.140 0.000 1.203 171 Y CB -0.649 37.746 38.460 -0.109 0.000 0.980 171 Y HN 0.113 nan 8.280 nan 0.000 0.530 172 L N -0.527 120.597 121.223 -0.165 0.000 2.141 172 L HA -0.179 4.179 4.340 0.030 0.000 0.209 172 L C 2.322 179.141 176.870 -0.085 0.000 1.094 172 L CA 1.114 55.819 54.840 -0.225 0.000 0.763 172 L CB -0.270 41.579 42.059 -0.351 0.000 0.908 172 L HN 0.083 nan 8.230 nan 0.000 0.437 173 K N -0.340 120.048 120.400 -0.020 0.000 2.076 173 K HA -0.022 4.316 4.320 0.030 0.000 0.204 173 K C 1.789 178.360 176.600 -0.047 0.000 1.051 173 K CA 0.852 57.133 56.287 -0.010 0.000 0.949 173 K CB -0.383 32.120 32.500 0.006 0.000 0.726 173 K HN 0.273 nan 8.250 nan 0.000 0.443 174 N N 0.525 119.200 118.700 -0.041 0.000 2.171 174 N HA -0.082 4.676 4.740 0.030 0.000 0.184 174 N C 1.649 177.097 175.510 -0.104 0.000 1.021 174 N CA 1.380 54.441 53.050 0.019 0.000 0.854 174 N CB -0.331 38.275 38.487 0.199 0.000 0.994 174 N HN 0.309 nan 8.380 nan 0.000 0.426 175 G N 0.311 108.788 108.800 -0.539 0.000 3.284 175 G HA2 -0.079 3.899 3.960 0.030 0.000 0.236 175 G HA3 -0.079 3.899 3.960 0.030 0.000 0.236 175 G C 1.251 175.821 174.900 -0.551 0.000 1.158 175 G CA -0.276 44.190 45.100 -1.056 0.000 0.774 175 G HN 0.177 nan 8.290 nan 0.000 0.545 176 N N 2.343 120.873 118.700 -0.284 0.000 2.036 176 N HA -0.256 4.502 4.740 0.030 0.000 0.199 176 N C 2.437 177.905 175.510 -0.070 0.000 1.036 176 N CA 1.956 54.930 53.050 -0.126 0.000 0.870 176 N CB -0.352 38.101 38.487 -0.058 0.000 1.055 176 N HN 0.248 nan 8.380 nan 0.000 0.436 177 A N -0.803 121.989 122.820 -0.047 0.000 1.978 177 A HA -0.115 4.223 4.320 0.030 0.000 0.220 177 A C 2.340 179.932 177.584 0.014 0.000 1.170 177 A CA 2.284 54.321 52.037 0.001 0.000 0.636 177 A CB -0.806 18.206 19.000 0.020 0.000 0.810 177 A HN 0.525 nan 8.150 nan 0.000 0.448 178 T N -0.557 113.990 114.554 -0.011 0.000 2.983 178 T HA 0.093 4.461 4.350 0.030 0.000 0.250 178 T C 1.661 176.381 174.700 0.033 0.000 1.037 178 T CA 0.657 62.773 62.100 0.027 0.000 1.142 178 T CB -0.123 68.826 68.868 0.134 0.000 0.876 178 T HN 0.171 nan 8.240 nan 0.000 0.455 179 L N 1.111 122.320 121.223 -0.025 0.000 2.056 179 L HA 0.188 4.546 4.340 0.030 0.000 0.207 179 L C 1.960 178.935 176.870 0.175 0.000 1.078 179 L CA 1.469 56.354 54.840 0.075 0.000 0.749 179 L CB -1.114 40.903 42.059 -0.070 0.000 0.901 179 L HN 0.282 nan 8.230 nan 0.000 0.433 180 L N -0.826 120.467 121.223 0.117 0.000 2.612 180 L HA 0.025 4.383 4.340 0.030 0.000 0.230 180 L C 1.001 177.968 176.870 0.161 0.000 1.140 180 L CA -0.074 54.856 54.840 0.151 0.000 0.896 180 L CB -0.138 41.997 42.059 0.126 0.000 1.065 180 L HN 0.162 nan 8.230 nan 0.000 0.447 181 R N 0.374 120.986 120.500 0.186 0.000 2.582 181 R HA 0.230 4.588 4.340 0.030 0.000 0.271 181 R C 0.267 176.754 176.300 0.311 0.000 1.078 181 R CA 0.113 56.328 56.100 0.192 0.000 1.127 181 R CB 1.184 31.561 30.300 0.128 0.000 1.038 181 R HN 0.036 nan 8.270 nan 0.000 0.500 182 T N -1.805 112.908 114.554 0.266 0.000 2.887 182 T HA 0.343 4.711 4.350 0.030 0.000 0.288 182 T C -0.751 174.133 174.700 0.308 0.000 1.021 182 T CA -1.031 61.278 62.100 0.348 0.000 1.000 182 T CB 1.965 71.000 68.868 0.279 0.000 1.034 182 T HN 0.359 nan 8.240 nan 0.000 0.467 183 D N 2.675 123.302 120.400 0.379 0.000 2.471 183 D HA 0.325 4.982 4.640 0.030 0.000 0.245 183 D C 0.154 176.584 176.300 0.217 0.000 1.116 183 D CA -0.299 53.857 54.000 0.261 0.000 0.853 183 D CB 1.915 42.861 40.800 0.243 0.000 1.123 183 D HN 0.782 nan 8.370 nan 0.000 0.540 184 S N 2.655 118.440 115.700 0.141 0.000 2.585 184 S HA 0.358 4.846 4.470 0.030 0.000 0.273 184 S C -2.239 172.358 174.600 -0.005 0.000 1.339 184 S CA -1.002 57.215 58.200 0.028 0.000 1.028 184 S CB 1.013 64.257 63.200 0.073 0.000 0.906 184 S HN 0.211 nan 8.310 nan 0.000 0.528 185 P HA 0.202 nan 4.420 nan 0.000 0.272 185 P C -0.930 176.423 177.300 0.088 0.000 1.223 185 P CA -0.424 62.704 63.100 0.047 0.000 0.784 185 P CB 0.366 31.992 31.700 -0.125 0.000 0.923 186 K N 1.151 121.647 120.400 0.159 0.000 2.655 186 K HA 0.459 4.797 4.320 0.030 0.000 0.213 186 K C 0.213 176.936 176.600 0.205 0.000 1.126 186 K CA -0.492 55.877 56.287 0.137 0.000 1.076 186 K CB 0.661 33.227 32.500 0.109 0.000 1.644 186 K HN 0.470 nan 8.250 nan 0.000 0.523 187 A N 2.731 125.661 122.820 0.184 0.000 2.425 187 A HA 0.219 4.557 4.320 0.030 0.000 0.242 187 A C 0.015 177.785 177.584 0.310 0.000 1.077 187 A CA 0.115 52.294 52.037 0.237 0.000 0.781 187 A CB 0.151 19.220 19.000 0.114 0.000 1.020 187 A HN 0.770 nan 8.150 nan 0.000 0.494 188 H N -1.523 117.670 119.070 0.206 0.000 3.060 188 H HA 0.469 5.043 4.556 0.031 0.000 0.330 188 H C -2.343 173.188 175.328 0.339 0.000 1.305 188 H CA -0.779 55.388 56.048 0.198 0.000 1.209 188 H CB 0.209 30.045 29.762 0.123 0.000 1.913 188 H HN 0.472 nan 8.280 nan 0.000 0.534 189 V N 2.784 122.821 119.914 0.205 0.000 2.435 189 V HA 0.453 4.591 4.120 0.030 0.000 0.290 189 V C 0.710 177.021 176.094 0.363 0.000 1.030 189 V CA -0.010 62.462 62.300 0.287 0.000 0.881 189 V CB 1.283 33.346 31.823 0.401 0.000 0.983 189 V HN 1.001 nan 8.190 nan 0.000 0.445 190 T N 0.487 115.212 114.554 0.285 0.000 2.949 190 T HA 0.551 4.919 4.350 0.030 0.000 0.287 190 T C -0.720 173.766 174.700 -0.357 0.000 1.034 190 T CA -0.657 61.514 62.100 0.118 0.000 1.018 190 T CB 1.956 70.950 68.868 0.210 0.000 1.135 190 T HN 0.764 nan 8.240 nan 0.000 0.532 191 H N 0.991 119.453 119.070 -1.014 0.000 2.689 191 H HA 0.379 4.953 4.556 0.029 0.000 0.346 191 H C -1.197 173.462 175.328 -1.115 0.000 1.037 191 H CA -0.590 54.708 56.048 -1.249 0.000 1.234 191 H CB 1.133 29.673 29.762 -2.037 0.000 1.572 191 H HN 0.819 nan 8.280 nan 0.000 0.524 192 H N 3.333 121.957 119.070 -0.744 0.000 2.961 192 H HA 0.256 4.829 4.556 0.028 0.000 0.371 192 H C -2.807 172.197 175.328 -0.540 0.000 1.190 192 H CA -2.071 53.673 56.048 -0.507 0.000 1.138 192 H CB 1.914 31.501 29.762 -0.292 0.000 1.816 192 H HN 0.462 nan 8.280 nan 0.000 0.551 193 P HA 0.086 nan 4.420 nan 0.000 0.269 193 P C 0.745 177.955 177.300 -0.150 0.000 1.215 193 P CA -0.040 62.948 63.100 -0.187 0.000 0.780 193 P CB 1.509 33.142 31.700 -0.112 0.000 0.898 194 R N 0.621 121.038 120.500 -0.139 0.000 3.749 194 R HA 0.189 4.547 4.340 0.030 0.000 0.142 194 R C 0.182 176.429 176.300 -0.089 0.000 0.750 194 R CA 0.876 56.904 56.100 -0.119 0.000 1.004 194 R CB 0.115 30.332 30.300 -0.139 0.000 1.509 194 R HN 0.619 nan 8.270 nan 0.000 0.494 195 S N -0.311 115.339 115.700 -0.083 0.000 2.794 195 S HA 0.401 4.889 4.470 0.030 0.000 0.299 195 S C -0.921 173.648 174.600 -0.051 0.000 1.179 195 S CA -0.813 57.351 58.200 -0.060 0.000 0.838 195 S CB 1.902 65.070 63.200 -0.053 0.000 1.206 195 S HN 0.136 nan 8.310 nan 0.000 0.523 196 K N 0.629 121.007 120.400 -0.037 0.000 2.395 196 K HA 0.369 4.707 4.320 0.030 0.000 0.283 196 K C 1.035 177.620 176.600 -0.026 0.000 1.068 196 K CA 1.120 57.391 56.287 -0.028 0.000 1.039 196 K CB -0.695 31.793 32.500 -0.020 0.000 0.924 196 K HN 1.270 nan 8.250 nan 0.000 0.468 197 G N 3.516 112.302 108.800 -0.024 0.000 2.221 197 G HA2 -0.272 3.706 3.960 0.030 0.000 0.265 197 G HA3 -0.272 3.706 3.960 0.030 0.000 0.265 197 G C -0.462 174.420 174.900 -0.030 0.000 1.041 197 G CA 0.295 45.384 45.100 -0.018 0.000 0.807 197 G HN 0.681 nan 8.290 nan 0.000 0.502 198 E N -1.001 119.168 120.200 -0.052 0.000 2.287 198 E HA 0.449 4.817 4.350 0.030 0.000 0.274 198 E C 0.204 176.731 176.600 -0.121 0.000 0.896 198 E CA -0.610 55.742 56.400 -0.080 0.000 0.788 198 E CB 2.641 32.293 29.700 -0.081 0.000 1.244 198 E HN 0.624 nan 8.360 nan 0.000 0.408 199 V N -0.003 119.818 119.914 -0.156 0.000 3.211 199 V HA 0.718 4.856 4.120 0.030 0.000 0.319 199 V C 0.057 175.974 176.094 -0.295 0.000 1.096 199 V CA -0.451 61.695 62.300 -0.257 0.000 1.029 199 V CB 1.810 33.434 31.823 -0.333 0.000 1.137 199 V HN 0.568 nan 8.190 nan 0.000 0.453 200 T N 1.317 115.660 114.554 -0.352 0.000 2.885 200 T HA 0.684 5.052 4.350 0.030 0.000 0.285 200 T C -0.992 173.506 174.700 -0.337 0.000 1.019 200 T CA -0.548 61.366 62.100 -0.309 0.000 1.010 200 T CB 0.920 69.659 68.868 -0.214 0.000 1.022 200 T HN 0.687 nan 8.240 nan 0.000 0.466 201 L N 4.601 125.613 121.223 -0.352 0.000 2.316 201 L HA 0.566 4.924 4.340 0.030 0.000 0.280 201 L C 0.196 177.025 176.870 -0.067 0.000 1.006 201 L CA -0.950 53.732 54.840 -0.264 0.000 0.836 201 L CB 1.363 43.159 42.059 -0.438 0.000 1.221 201 L HN 0.365 nan 8.230 nan 0.000 0.418 202 R N 1.946 122.481 120.500 0.058 0.000 2.207 202 R HA 0.269 4.627 4.340 0.030 0.000 0.334 202 R C -0.857 175.557 176.300 0.190 0.000 1.013 202 R CA -0.328 55.776 56.100 0.008 0.000 0.858 202 R CB 1.472 31.735 30.300 -0.061 0.000 1.094 202 R HN 0.556 nan 8.270 nan 0.000 0.457 203 c N 6.519 125.273 118.600 0.256 0.000 2.176 203 c HA 0.444 5.032 4.570 0.030 0.000 0.329 203 c C -0.468 173.695 174.090 0.121 0.000 1.113 203 c CA -0.981 55.467 56.329 0.198 0.000 1.562 203 c CB -1.078 41.448 42.510 0.027 0.000 2.040 203 c HN 0.709 nan 8.230 nan 0.000 0.460 204 W N 3.916 125.251 121.300 0.059 0.000 2.237 204 W HA 0.562 5.239 4.660 0.028 0.000 0.335 204 W C 0.235 176.866 176.519 0.186 0.000 1.230 204 W CA -0.357 57.090 57.345 0.170 0.000 1.253 204 W CB 0.753 30.260 29.460 0.079 0.000 1.129 204 W HN 0.805 nan 8.180 nan 0.000 0.590 205 A N 3.123 126.252 122.820 0.515 0.000 2.414 205 A HA 0.765 5.103 4.320 0.030 0.000 0.286 205 A C -1.442 176.505 177.584 0.606 0.000 1.073 205 A CA -0.607 51.676 52.037 0.410 0.000 0.727 205 A CB 0.380 19.482 19.000 0.170 0.000 1.215 205 A HN 0.640 nan 8.150 nan 0.000 0.430 206 L N 1.048 122.576 121.223 0.508 0.000 2.301 206 L HA 0.784 5.142 4.340 0.030 0.000 0.264 206 L C 1.290 178.344 176.870 0.307 0.000 1.016 206 L CA -0.388 54.689 54.840 0.394 0.000 0.821 206 L CB 1.824 44.057 42.059 0.289 0.000 1.346 206 L HN 1.288 nan 8.230 nan 0.000 0.429 207 G N 1.459 110.327 108.800 0.114 0.000 2.356 207 G HA2 -0.298 3.680 3.960 0.030 0.000 0.296 207 G HA3 -0.298 3.680 3.960 0.030 0.000 0.296 207 G C -0.440 174.541 174.900 0.135 0.000 1.022 207 G CA 0.681 45.822 45.100 0.068 0.000 0.961 207 G HN 0.515 nan 8.290 nan 0.000 0.510 208 F N -1.430 118.601 119.950 0.134 0.000 2.492 208 F HA 0.856 5.395 4.527 0.021 0.000 0.327 208 F C -0.483 175.505 175.800 0.315 0.000 1.079 208 F CA -3.102 54.941 58.000 0.072 0.000 0.967 208 F CB 1.414 40.282 39.000 -0.221 0.000 1.169 208 F HN 0.137 nan 8.300 nan 0.000 0.472 209 Y N 4.088 124.642 120.300 0.423 0.000 2.470 209 Y HA 0.588 5.156 4.550 0.032 0.000 0.341 209 Y C -2.904 173.305 175.900 0.515 0.000 1.021 209 Y CA -2.490 55.871 58.100 0.436 0.000 1.025 209 Y CB 2.659 41.298 38.460 0.299 0.000 1.266 209 Y HN 0.544 nan 8.280 nan 0.000 0.448 210 P HA 0.197 nan 4.420 nan 0.000 0.277 210 P C -0.051 177.123 177.300 -0.209 0.000 1.271 210 P CA 0.279 62.889 63.100 -0.816 0.000 0.795 210 P CB 1.097 32.360 31.700 -0.728 0.000 1.101 211 A N -0.110 122.355 122.820 -0.592 0.000 2.032 211 A HA -0.150 4.188 4.320 0.030 0.000 0.221 211 A C 0.826 178.382 177.584 -0.046 0.000 1.165 211 A CA 1.377 53.014 52.037 -0.667 0.000 0.645 211 A CB -1.300 16.994 19.000 -1.177 0.000 0.807 211 A HN 0.525 nan 8.150 nan 0.000 0.453 212 D N -0.489 119.848 120.400 -0.105 0.000 2.425 212 D HA 0.435 5.093 4.640 0.030 0.000 0.247 212 D C -0.376 175.921 176.300 -0.006 0.000 1.147 212 D CA 0.711 54.664 54.000 -0.079 0.000 0.879 212 D CB 1.143 41.845 40.800 -0.162 0.000 1.179 212 D HN 0.399 nan 8.370 nan 0.000 0.456 213 I N 0.199 120.755 120.570 -0.023 0.000 3.229 213 I HA 0.238 4.426 4.170 0.030 0.000 0.313 213 I C -1.394 174.693 176.117 -0.051 0.000 1.317 213 I CA -0.286 60.970 61.300 -0.074 0.000 0.940 213 I CB 2.594 40.362 38.000 -0.387 0.000 1.315 213 I HN 0.178 nan 8.210 nan 0.000 0.484 214 T N 4.475 119.015 114.554 -0.023 0.000 3.395 214 T HA 0.513 4.881 4.350 0.030 0.000 0.330 214 T C -1.319 173.426 174.700 0.075 0.000 1.076 214 T CA -0.415 61.691 62.100 0.009 0.000 1.070 214 T CB 1.145 69.994 68.868 -0.032 0.000 1.119 214 T HN 0.315 nan 8.240 nan 0.000 0.462 215 L N 3.424 124.666 121.223 0.033 0.000 2.341 215 L HA 0.837 5.195 4.340 0.030 0.000 0.278 215 L C 0.394 177.282 176.870 0.030 0.000 1.005 215 L CA -0.905 53.948 54.840 0.022 0.000 0.818 215 L CB 2.023 44.081 42.059 -0.002 0.000 1.259 215 L HN 0.760 nan 8.230 nan 0.000 0.418 216 T N -2.317 112.241 114.554 0.007 0.000 2.906 216 T HA 0.622 4.990 4.350 0.030 0.000 0.295 216 T C -1.318 173.359 174.700 -0.039 0.000 1.061 216 T CA -0.690 61.440 62.100 0.049 0.000 1.000 216 T CB 1.639 70.565 68.868 0.096 0.000 1.103 216 T HN 0.470 nan 8.240 nan 0.000 0.486 217 W N 0.537 121.904 121.300 0.111 0.000 2.736 217 W HA 0.654 5.334 4.660 0.033 0.000 0.335 217 W C -0.225 176.371 176.519 0.128 0.000 1.059 217 W CA -0.638 56.787 57.345 0.134 0.000 1.226 217 W CB 2.471 32.016 29.460 0.142 0.000 1.416 217 W HN 0.730 nan 8.180 nan 0.000 0.505 218 Q N 2.482 122.585 119.800 0.505 0.000 2.323 218 Q HA 0.564 4.922 4.340 0.030 0.000 0.271 218 Q C -1.715 174.398 176.000 0.188 0.000 1.048 218 Q CA -0.976 54.990 55.803 0.272 0.000 0.792 218 Q CB 2.200 31.039 28.738 0.168 0.000 1.280 218 Q HN 0.435 nan 8.270 nan 0.000 0.441 219 L N 3.771 125.021 121.223 0.045 0.000 2.349 219 L HA 0.533 4.891 4.340 0.030 0.000 0.278 219 L C -0.991 175.824 176.870 -0.092 0.000 0.996 219 L CA 0.050 54.787 54.840 -0.173 0.000 0.825 219 L CB 1.365 43.287 42.059 -0.228 0.000 1.243 219 L HN 0.751 nan 8.230 nan 0.000 0.412 220 N N 4.111 122.746 118.700 -0.108 0.000 2.727 220 N HA -0.180 4.578 4.740 0.030 0.000 0.249 220 N C 0.869 176.369 175.510 -0.016 0.000 1.048 220 N CA 1.499 54.516 53.050 -0.055 0.000 0.714 220 N CB -1.189 37.266 38.487 -0.054 0.000 0.959 220 N HN 1.265 nan 8.380 nan 0.000 0.544 221 G N -1.561 107.240 108.800 0.001 0.000 2.179 221 G HA2 -0.322 3.656 3.960 0.030 0.000 0.257 221 G HA3 -0.322 3.656 3.960 0.030 0.000 0.257 221 G C -0.426 174.491 174.900 0.028 0.000 1.010 221 G CA 0.602 45.714 45.100 0.020 0.000 0.736 221 G HN 0.445 nan 8.290 nan 0.000 0.513 222 E N 0.394 120.613 120.200 0.032 0.000 2.224 222 E HA 0.302 4.670 4.350 0.030 0.000 0.265 222 E C 0.125 176.767 176.600 0.070 0.000 0.878 222 E CA -0.603 55.821 56.400 0.040 0.000 0.759 222 E CB 1.219 30.935 29.700 0.027 0.000 1.164 222 E HN 0.573 nan 8.360 nan 0.000 0.414 223 E N 2.154 122.398 120.200 0.074 0.000 2.414 223 E HA 0.068 4.436 4.350 0.030 0.000 0.263 223 E C -0.055 176.610 176.600 0.110 0.000 1.000 223 E CA 0.144 56.605 56.400 0.102 0.000 0.914 223 E CB 0.757 30.500 29.700 0.072 0.000 0.948 223 E HN 0.251 nan 8.360 nan 0.000 0.444 224 L N 4.011 125.331 121.223 0.162 0.000 2.556 224 L HA 0.078 4.436 4.340 0.030 0.000 0.245 224 L C 1.430 178.375 176.870 0.126 0.000 1.174 224 L CA -0.172 54.756 54.840 0.147 0.000 1.117 224 L CB -0.106 42.069 42.059 0.194 0.000 1.409 224 L HN 0.705 nan 8.230 nan 0.000 0.411 225 T N -2.620 111.985 114.554 0.086 0.000 2.732 225 T HA -0.179 4.189 4.350 0.030 0.000 0.261 225 T C 1.550 176.282 174.700 0.053 0.000 1.040 225 T CA 0.668 62.808 62.100 0.066 0.000 1.145 225 T CB -0.036 68.857 68.868 0.041 0.000 0.866 225 T HN 0.256 nan 8.240 nan 0.000 0.427 226 Q N 1.491 121.317 119.800 0.043 0.000 2.515 226 Q HA 0.083 4.440 4.340 0.030 0.000 0.212 226 Q C -0.297 175.722 176.000 0.031 0.000 0.970 226 Q CA 0.689 56.511 55.803 0.031 0.000 0.941 226 Q CB 0.182 28.935 28.738 0.025 0.000 0.998 226 Q HN 0.554 nan 8.270 nan 0.000 0.518 227 D N 0.215 120.640 120.400 0.042 0.000 2.400 227 D HA 0.265 4.923 4.640 0.030 0.000 0.272 227 D C -0.924 175.396 176.300 0.033 0.000 1.220 227 D CA 0.045 54.062 54.000 0.028 0.000 0.897 227 D CB 0.620 41.435 40.800 0.026 0.000 1.134 227 D HN 0.126 nan 8.370 nan 0.000 0.507 228 M N 1.552 121.177 119.600 0.041 0.000 2.331 228 M HA 0.090 4.588 4.480 0.030 0.000 0.249 228 M C -1.836 174.512 176.300 0.080 0.000 1.010 228 M CA -0.392 54.954 55.300 0.077 0.000 0.939 228 M CB 2.248 34.933 32.600 0.141 0.000 2.126 228 M HN -0.047 nan 8.290 nan 0.000 0.472 229 E N 4.474 124.736 120.200 0.102 0.000 2.052 229 E HA 0.392 4.760 4.350 0.030 0.000 0.283 229 E C -1.852 174.835 176.600 0.146 0.000 1.071 229 E CA -0.466 56.012 56.400 0.130 0.000 0.851 229 E CB 0.851 30.659 29.700 0.180 0.000 1.066 229 E HN 0.591 nan 8.360 nan 0.000 0.396 230 L N 6.906 128.126 121.223 -0.004 0.000 2.294 230 L HA 0.300 4.658 4.340 0.030 0.000 0.283 230 L C -0.805 175.881 176.870 -0.306 0.000 1.015 230 L CA -0.930 53.837 54.840 -0.122 0.000 0.831 230 L CB 1.400 43.433 42.059 -0.043 0.000 1.217 230 L HN 0.447 nan 8.230 nan 0.000 0.420 231 V N 2.458 121.970 119.914 -0.669 0.000 2.775 231 V HA 0.495 4.633 4.120 0.030 0.000 0.299 231 V C 0.321 176.195 176.094 -0.366 0.000 1.062 231 V CA -0.811 61.101 62.300 -0.646 0.000 1.063 231 V CB 0.745 31.905 31.823 -1.104 0.000 0.994 231 V HN 0.802 nan 8.190 nan 0.000 0.483 232 E N 2.003 122.066 120.200 -0.229 0.000 2.404 232 E HA 0.147 4.515 4.350 0.030 0.000 0.261 232 E C 0.027 176.577 176.600 -0.083 0.000 1.074 232 E CA -0.394 55.934 56.400 -0.120 0.000 0.917 232 E CB -0.025 29.631 29.700 -0.072 0.000 0.965 232 E HN 0.717 nan 8.360 nan 0.000 0.433 233 T N 2.737 117.291 114.554 -0.001 0.000 2.916 233 T HA 0.242 4.610 4.350 0.030 0.000 0.303 233 T C 0.452 175.229 174.700 0.128 0.000 1.025 233 T CA -0.195 61.964 62.100 0.098 0.000 1.142 233 T CB 0.105 69.055 68.868 0.138 0.000 0.947 233 T HN 0.407 nan 8.240 nan 0.000 0.544 234 R N 2.758 123.352 120.500 0.157 0.000 2.686 234 R HA 0.581 4.939 4.340 0.030 0.000 0.283 234 R C -3.256 173.071 176.300 0.045 0.000 0.978 234 R CA -2.422 53.742 56.100 0.107 0.000 0.897 234 R CB 1.430 31.758 30.300 0.046 0.000 1.192 234 R HN 0.286 nan 8.270 nan 0.000 0.457 235 P HA 0.088 nan 4.420 nan 0.000 0.275 235 P C -0.132 176.999 177.300 -0.283 0.000 1.228 235 P CA -0.267 62.554 63.100 -0.464 0.000 0.786 235 P CB 1.561 33.024 31.700 -0.394 0.000 0.927 236 A N 2.057 124.676 122.820 -0.335 0.000 2.132 236 A HA 0.351 4.689 4.320 0.030 0.000 0.213 236 A C 1.611 179.109 177.584 -0.143 0.000 1.154 236 A CA 1.150 53.082 52.037 -0.175 0.000 0.753 236 A CB -1.174 17.734 19.000 -0.153 0.000 0.826 236 A HN 0.709 nan 8.150 nan 0.000 0.469 237 G N 0.055 108.743 108.800 -0.186 0.000 2.176 237 G HA2 -0.270 3.708 3.960 0.030 0.000 0.232 237 G HA3 -0.270 3.708 3.960 0.030 0.000 0.232 237 G C 0.219 175.049 174.900 -0.116 0.000 0.986 237 G CA 0.880 45.902 45.100 -0.130 0.000 0.643 237 G HN 0.850 nan 8.290 nan 0.000 0.522 238 D N -1.315 119.005 120.400 -0.133 0.000 2.469 238 D HA 0.460 5.118 4.640 0.030 0.000 0.215 238 D C 1.653 177.886 176.300 -0.111 0.000 1.154 238 D CA 0.763 54.703 54.000 -0.101 0.000 0.832 238 D CB 0.006 40.761 40.800 -0.075 0.000 1.008 238 D HN 1.477 nan 8.370 nan 0.000 0.506 239 G N -0.090 108.612 108.800 -0.163 0.000 2.213 239 G HA2 -0.251 3.727 3.960 0.030 0.000 0.226 239 G HA3 -0.251 3.727 3.960 0.030 0.000 0.226 239 G C 0.561 175.413 174.900 -0.081 0.000 0.992 239 G CA 0.314 45.341 45.100 -0.122 0.000 0.632 239 G HN 0.796 nan 8.290 nan 0.000 0.511 240 T N -1.494 112.962 114.554 -0.163 0.000 2.884 240 T HA 0.812 5.180 4.350 0.030 0.000 0.277 240 T C -0.251 174.173 174.700 -0.459 0.000 0.976 240 T CA -0.683 61.381 62.100 -0.060 0.000 0.956 240 T CB 2.133 70.984 68.868 -0.028 0.000 1.113 240 T HN 0.451 nan 8.240 nan 0.000 0.554 241 F N -0.394 119.289 119.950 -0.445 0.000 2.603 241 F HA 0.565 5.106 4.527 0.023 0.000 0.317 241 F C 0.116 175.346 175.800 -0.950 0.000 1.066 241 F CA -0.936 56.678 58.000 -0.644 0.000 0.941 241 F CB 2.556 41.168 39.000 -0.647 0.000 1.291 241 F HN 0.593 nan 8.300 nan 0.000 0.472 242 Q N 1.295 120.969 119.800 -0.210 0.000 2.413 242 Q HA 0.680 5.038 4.340 0.030 0.000 0.276 242 Q C -1.443 174.747 176.000 0.316 0.000 1.099 242 Q CA -1.323 54.548 55.803 0.113 0.000 0.814 242 Q CB 3.721 32.575 28.738 0.194 0.000 1.379 242 Q HN 0.523 nan 8.270 nan 0.000 0.436 243 K N 1.572 122.244 120.400 0.454 0.000 2.572 243 K HA 0.415 4.753 4.320 0.030 0.000 0.263 243 K C -1.951 174.769 176.600 0.200 0.000 0.932 243 K CA -0.567 55.845 56.287 0.209 0.000 0.838 243 K CB 1.788 34.430 32.500 0.237 0.000 1.366 243 K HN 0.766 nan 8.250 nan 0.000 0.425 244 W N 1.301 122.591 121.300 -0.017 0.000 2.975 244 W HA 0.855 5.530 4.660 0.025 0.000 0.342 244 W C -1.784 174.668 176.519 -0.111 0.000 1.168 244 W CA -1.198 56.040 57.345 -0.178 0.000 1.141 244 W CB 1.473 30.536 29.460 -0.663 0.000 1.445 244 W HN 0.665 nan 8.180 nan 0.000 0.560 245 A N 2.068 125.192 122.820 0.506 0.000 2.408 245 A HA 0.612 4.950 4.320 0.030 0.000 0.295 245 A C -0.894 177.051 177.584 0.602 0.000 1.040 245 A CA -0.448 51.893 52.037 0.506 0.000 0.707 245 A CB 1.435 20.636 19.000 0.335 0.000 1.235 245 A HN 0.848 nan 8.150 nan 0.000 0.418 246 S N 1.111 117.079 115.700 0.446 0.000 2.536 246 S HA 0.853 5.341 4.470 0.030 0.000 0.298 246 S C -0.238 174.295 174.600 -0.110 0.000 1.083 246 S CA -0.155 58.107 58.200 0.103 0.000 0.995 246 S CB 1.335 64.474 63.200 -0.102 0.000 1.058 246 S HN 1.952 nan 8.310 nan 0.000 0.488 247 V N -0.093 119.538 119.914 -0.471 0.000 2.919 247 V HA 0.838 4.976 4.120 0.030 0.000 0.316 247 V C -0.459 175.371 176.094 -0.441 0.000 1.077 247 V CA -1.033 60.980 62.300 -0.480 0.000 0.977 247 V CB 1.439 32.835 31.823 -0.711 0.000 1.039 247 V HN 0.787 nan 8.190 nan 0.000 0.441 248 V N 3.459 123.179 119.914 -0.323 0.000 2.364 248 V HA 0.580 4.718 4.120 0.030 0.000 0.272 248 V C 0.285 176.171 176.094 -0.347 0.000 1.036 248 V CA -0.182 61.944 62.300 -0.290 0.000 0.880 248 V CB 0.913 32.630 31.823 -0.175 0.000 0.991 248 V HN 1.029 nan 8.190 nan 0.000 0.460 249 V N 3.694 123.353 119.914 -0.425 0.000 2.667 249 V HA 0.748 4.886 4.120 0.030 0.000 0.308 249 V C -2.725 173.246 176.094 -0.205 0.000 1.048 249 V CA -2.971 59.044 62.300 -0.475 0.000 0.928 249 V CB 1.828 33.097 31.823 -0.923 0.000 1.004 249 V HN 0.640 nan 8.190 nan 0.000 0.444 250 P HA 0.198 nan 4.420 nan 0.000 0.267 250 P C -0.332 176.972 177.300 0.006 0.000 1.205 250 P CA -0.146 62.950 63.100 -0.006 0.000 0.765 250 P CB 0.419 32.152 31.700 0.055 0.000 0.828 251 L N 3.439 124.662 121.223 0.001 0.000 2.514 251 L HA 0.267 4.625 4.340 0.030 0.000 0.280 251 L C 1.456 178.359 176.870 0.054 0.000 1.223 251 L CA 1.778 56.634 54.840 0.026 0.000 0.864 251 L CB -0.970 41.100 42.059 0.018 0.000 1.118 251 L HN 0.779 nan 8.230 nan 0.000 0.494 252 G N 3.094 111.939 108.800 0.075 0.000 2.189 252 G HA2 -0.328 3.650 3.960 0.030 0.000 0.267 252 G HA3 -0.328 3.650 3.960 0.030 0.000 0.267 252 G C 0.741 175.698 174.900 0.096 0.000 0.975 252 G CA 0.679 45.827 45.100 0.080 0.000 0.644 252 G HN 0.663 nan 8.290 nan 0.000 0.537 253 K N -0.489 119.984 120.400 0.122 0.000 2.826 253 K HA 0.277 4.615 4.320 0.030 0.000 0.206 253 K C 1.153 177.919 176.600 0.277 0.000 1.116 253 K CA 0.087 56.474 56.287 0.167 0.000 1.045 253 K CB 0.568 33.164 32.500 0.160 0.000 0.758 253 K HN 0.313 nan 8.250 nan 0.000 0.465 254 E N 0.611 120.955 120.200 0.241 0.000 2.072 254 E HA -0.160 4.208 4.350 0.030 0.000 0.190 254 E C 1.543 178.381 176.600 0.396 0.000 0.982 254 E CA 0.893 57.470 56.400 0.295 0.000 0.803 254 E CB 0.133 29.975 29.700 0.235 0.000 0.755 254 E HN 0.064 nan 8.360 nan 0.000 0.453 255 Q N 0.832 120.804 119.800 0.288 0.000 2.308 255 Q HA -0.129 4.229 4.340 0.030 0.000 0.209 255 Q C 1.124 177.242 176.000 0.197 0.000 0.985 255 Q CA 1.282 57.219 55.803 0.223 0.000 0.881 255 Q CB -0.410 28.407 28.738 0.131 0.000 0.917 255 Q HN 0.385 nan 8.270 nan 0.000 0.443 256 N N -1.552 117.258 118.700 0.183 0.000 2.364 256 N HA -0.128 4.630 4.740 0.030 0.000 0.183 256 N C -0.577 174.916 175.510 -0.029 0.000 1.022 256 N CA 0.273 53.334 53.050 0.019 0.000 0.883 256 N CB 0.064 38.479 38.487 -0.119 0.000 0.965 256 N HN 0.198 nan 8.380 nan 0.000 0.438 257 Y N 0.388 120.800 120.300 0.187 0.000 2.330 257 Y HA 0.273 4.841 4.550 0.029 0.000 0.336 257 Y C 0.376 176.563 175.900 0.478 0.000 1.036 257 Y CA -0.956 57.329 58.100 0.309 0.000 1.125 257 Y CB 1.439 40.012 38.460 0.188 0.000 1.194 257 Y HN -0.166 nan 8.280 nan 0.000 0.469 258 T N -0.410 114.489 114.554 0.574 0.000 2.841 258 T HA 0.472 4.840 4.350 0.030 0.000 0.283 258 T C -0.819 173.855 174.700 -0.044 0.000 1.000 258 T CA -0.849 61.418 62.100 0.278 0.000 0.977 258 T CB 1.066 70.013 68.868 0.131 0.000 0.979 258 T HN 0.776 nan 8.240 nan 0.000 0.446 259 c N 3.844 122.149 118.600 -0.491 0.000 2.341 259 c HA 0.748 5.336 4.570 0.030 0.000 0.338 259 c C 0.036 173.886 174.090 -0.400 0.000 1.257 259 c CA -0.573 55.206 56.329 -0.916 0.000 1.883 259 c CB -0.153 41.617 42.510 -1.234 0.000 2.334 259 c HN 1.011 nan 8.230 nan 0.000 0.524 260 R N 3.957 124.274 120.500 -0.305 0.000 2.599 260 R HA 0.745 5.103 4.340 0.030 0.000 0.295 260 R C -1.452 174.770 176.300 -0.131 0.000 0.963 260 R CA -0.599 55.399 56.100 -0.170 0.000 0.883 260 R CB 2.178 32.471 30.300 -0.013 0.000 1.171 260 R HN 0.613 nan 8.270 nan 0.000 0.450 261 V N 3.478 123.243 119.914 -0.247 0.000 2.540 261 V HA 0.432 4.570 4.120 0.030 0.000 0.302 261 V C -1.284 174.615 176.094 -0.325 0.000 1.035 261 V CA -0.869 61.330 62.300 -0.168 0.000 0.873 261 V CB 1.533 33.269 31.823 -0.145 0.000 0.992 261 V HN 0.614 nan 8.190 nan 0.000 0.428 262 Y N 3.227 123.485 120.300 -0.071 0.000 2.338 262 Y HA 0.740 5.308 4.550 0.031 0.000 0.333 262 Y C -0.165 175.723 175.900 -0.020 0.000 0.968 262 Y CA -0.540 57.533 58.100 -0.044 0.000 1.123 262 Y CB 1.748 40.176 38.460 -0.054 0.000 1.165 262 Y HN 0.804 nan 8.280 nan 0.000 0.452 263 H N 0.585 119.647 119.070 -0.014 0.000 3.012 263 H HA 0.248 4.826 4.556 0.036 0.000 0.367 263 H C 0.376 175.696 175.328 -0.014 0.000 1.211 263 H CA -0.857 55.158 56.048 -0.056 0.000 1.139 263 H CB 1.667 31.362 29.762 -0.112 0.000 1.838 263 H HN 0.735 nan 8.280 nan 0.000 0.550 264 E N 1.553 121.486 120.200 -0.446 0.000 2.418 264 E HA 0.011 4.379 4.350 0.030 0.000 0.197 264 E C 0.929 177.501 176.600 -0.045 0.000 1.026 264 E CA 0.837 57.110 56.400 -0.211 0.000 0.862 264 E CB 0.187 29.739 29.700 -0.246 0.000 0.799 264 E HN 0.608 nan 8.360 nan 0.000 0.518 265 G N 0.794 109.669 108.800 0.124 0.000 3.189 265 G HA2 0.160 4.138 3.960 0.030 0.000 0.225 265 G HA3 0.160 4.138 3.960 0.030 0.000 0.225 265 G C -0.059 174.937 174.900 0.160 0.000 1.159 265 G CA -0.342 44.889 45.100 0.219 0.000 0.763 265 G HN 0.118 nan 8.290 nan 0.000 0.549 266 L N 1.967 123.265 121.223 0.124 0.000 2.337 266 L HA 0.432 4.790 4.340 0.030 0.000 0.269 266 L C -1.141 175.744 176.870 0.024 0.000 1.018 266 L CA -2.515 52.362 54.840 0.061 0.000 0.876 266 L CB 1.897 43.981 42.059 0.042 0.000 1.236 266 L HN -0.133 nan 8.230 nan 0.000 0.436 267 P HA -0.093 nan 4.420 nan 0.000 0.215 267 P C -0.171 177.127 177.300 -0.004 0.000 1.157 267 P CA 1.141 64.248 63.100 0.012 0.000 0.868 267 P CB 0.404 32.112 31.700 0.013 0.000 0.788 268 E N 0.361 120.548 120.200 -0.020 0.000 2.175 268 E HA 0.362 4.730 4.350 0.030 0.000 0.278 268 E C -2.320 174.218 176.600 -0.102 0.000 0.969 268 E CA -2.704 53.668 56.400 -0.047 0.000 0.796 268 E CB 0.363 30.040 29.700 -0.039 0.000 1.104 268 E HN 0.163 nan 8.360 nan 0.000 0.395 269 P HA 0.128 nan 4.420 nan 0.000 0.271 269 P C -0.085 177.037 177.300 -0.296 0.000 1.218 269 P CA -0.151 62.717 63.100 -0.387 0.000 0.780 269 P CB 0.564 31.774 31.700 -0.816 0.000 0.901 270 L N 1.775 122.831 121.223 -0.277 0.000 2.436 270 L HA 0.360 4.718 4.340 0.030 0.000 0.265 270 L C 0.580 177.338 176.870 -0.186 0.000 1.168 270 L CA 0.297 55.031 54.840 -0.177 0.000 0.815 270 L CB 0.364 42.349 42.059 -0.124 0.000 1.109 270 L HN 0.331 nan 8.230 nan 0.000 0.462 271 T N 3.013 117.496 114.554 -0.117 0.000 2.879 271 T HA 0.666 5.034 4.350 0.030 0.000 0.290 271 T C -0.690 173.973 174.700 -0.063 0.000 0.993 271 T CA -0.465 61.577 62.100 -0.097 0.000 0.975 271 T CB 1.485 70.314 68.868 -0.065 0.000 0.981 271 T HN 0.131 nan 8.240 nan 0.000 0.439 272 L N 3.235 124.412 121.223 -0.076 0.000 2.354 272 L HA 0.814 5.172 4.340 0.030 0.000 0.264 272 L C -0.039 176.846 176.870 0.024 0.000 1.008 272 L CA -0.860 53.965 54.840 -0.026 0.000 0.819 272 L CB 2.052 44.094 42.059 -0.029 0.000 1.339 272 L HN 0.670 nan 8.230 nan 0.000 0.420 273 R N 0.356 120.922 120.500 0.110 0.000 2.739 273 R HA 0.369 4.727 4.340 0.030 0.000 0.271 273 R C -1.447 175.018 176.300 0.275 0.000 1.010 273 R CA -0.849 55.388 56.100 0.229 0.000 0.897 273 R CB 1.307 31.714 30.300 0.179 0.000 1.236 273 R HN 0.724 nan 8.270 nan 0.000 0.466 274 W N 4.230 125.643 121.300 0.188 0.000 2.264 274 W HA 0.039 4.715 4.660 0.027 0.000 0.331 274 W C -0.815 175.738 176.519 0.056 0.000 1.364 274 W CA 0.183 57.601 57.345 0.122 0.000 1.253 274 W CB 1.000 30.520 29.460 0.100 0.000 1.215 274 W HN 0.735 nan 8.180 nan 0.000 0.561 275 E N 7.632 127.321 120.200 -0.851 0.000 2.173 275 E HA 0.278 4.646 4.350 0.030 0.000 0.249 275 E C -2.209 173.453 176.600 -1.564 0.000 0.923 275 E CA -1.918 53.914 56.400 -0.946 0.000 0.754 275 E CB 0.383 29.832 29.700 -0.418 0.000 1.177 275 E HN 0.239 nan 8.360 nan 0.000 0.430 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.620 63.100 -0.800 0.000 0.800 276 P CB 0.000 31.506 31.700 -0.323 0.000 0.726