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 1lgn_1_E DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.293 175.328 -0.059 0.000 0.993 1 H CA 0.000 56.014 56.048 -0.056 0.000 1.023 1 H CB 0.000 29.738 29.762 -0.040 0.000 1.292 2 T N 1.597 116.239 114.554 0.146 0.000 2.855 2 T HA 0.208 4.558 4.350 0.000 0.000 0.281 2 T C -0.259 174.444 174.700 0.004 0.000 1.007 2 T CA -0.720 61.416 62.100 0.059 0.000 1.009 2 T CB 1.948 70.863 68.868 0.079 0.000 0.983 2 T HN 0.367 nan 8.240 nan 0.000 0.455 3 D N 2.400 122.771 120.400 -0.048 0.000 2.428 3 D HA 0.211 4.851 4.640 0.000 0.000 0.221 3 D C 0.118 176.289 176.300 -0.216 0.000 1.123 3 D CA -0.687 53.252 54.000 -0.101 0.000 0.869 3 D CB 0.567 41.344 40.800 -0.038 0.000 1.032 3 D HN 0.125 nan 8.370 nan 0.000 0.506 4 L N 2.495 123.430 121.223 -0.480 0.000 2.645 4 L HA 0.174 4.514 4.340 0.000 0.000 0.234 4 L C 0.668 177.328 176.870 -0.350 0.000 1.165 4 L CA 0.138 54.568 54.840 -0.682 0.000 0.944 4 L CB -1.098 40.022 42.059 -1.565 0.000 1.149 4 L HN 0.255 nan 8.230 nan 0.000 0.446 5 S N 0.272 115.908 115.700 -0.107 0.000 2.593 5 S HA 0.274 4.744 4.470 0.000 0.000 0.300 5 S C 1.430 176.077 174.600 0.078 0.000 1.267 5 S CA 0.749 59.017 58.200 0.113 0.000 1.065 5 S CB 0.114 63.367 63.200 0.089 0.000 0.807 5 S HN 0.711 nan 8.310 nan 0.000 0.499 6 G N 2.686 111.558 108.800 0.118 0.000 2.155 6 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 6 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 6 G C -0.053 174.856 174.900 0.015 0.000 0.983 6 G CA 0.715 45.835 45.100 0.034 0.000 0.676 6 G HN 0.614 nan 8.290 nan 0.000 0.528 7 K N -1.216 119.230 120.400 0.076 0.000 2.372 7 K HA 0.847 5.167 4.320 0.000 0.000 0.251 7 K C -0.281 176.400 176.600 0.135 0.000 1.055 7 K CA -0.476 55.828 56.287 0.028 0.000 0.879 7 K CB 2.928 35.386 32.500 -0.070 0.000 1.384 7 K HN 0.787 nan 8.250 nan 0.000 0.465 8 V N -2.086 117.865 119.914 0.062 0.000 3.178 8 V HA 0.553 4.673 4.120 0.000 0.000 0.302 8 V C -1.446 174.680 176.094 0.053 0.000 1.262 8 V CA -1.164 61.227 62.300 0.152 0.000 1.030 8 V CB 1.190 33.141 31.823 0.214 0.000 1.074 8 V HN 0.528 nan 8.190 nan 0.000 0.438 9 F N 2.245 122.348 119.950 0.255 0.000 2.410 9 F HA 0.675 5.202 4.527 0.000 0.000 0.348 9 F C 0.469 176.300 175.800 0.051 0.000 1.106 9 F CA -0.364 57.644 58.000 0.013 0.000 1.163 9 F CB 1.750 40.710 39.000 -0.067 0.000 1.129 9 F HN 0.618 nan 8.300 nan 0.000 0.516 10 V N 5.444 125.413 119.914 0.092 0.000 2.350 10 V HA 0.502 4.622 4.120 0.000 0.000 0.285 10 V C -1.138 174.883 176.094 -0.122 0.000 1.014 10 V CA -0.726 61.641 62.300 0.111 0.000 0.831 10 V CB 0.334 32.216 31.823 0.098 0.000 1.000 10 V HN 0.483 nan 8.190 nan 0.000 0.433 11 F N 8.042 128.017 119.950 0.041 0.000 2.368 11 F HA 0.502 5.029 4.527 0.000 0.000 0.362 11 F C -1.549 174.133 175.800 -0.197 0.000 1.137 11 F CA -2.407 55.547 58.000 -0.076 0.000 1.161 11 F CB 1.090 40.111 39.000 0.034 0.000 1.265 11 F HN 0.420 nan 8.300 nan 0.000 0.530 12 P HA -0.013 nan 4.420 nan 0.000 0.237 12 P C -0.639 176.563 177.300 -0.163 0.000 1.178 12 P CA 0.600 63.544 63.100 -0.260 0.000 0.766 12 P CB 0.268 31.670 31.700 -0.496 0.000 0.876 13 R N -2.287 118.147 120.500 -0.110 0.000 2.692 13 R HA 0.442 4.782 4.340 0.000 0.000 0.269 13 R C -1.042 175.254 176.300 -0.008 0.000 1.030 13 R CA -0.957 55.124 56.100 -0.032 0.000 0.882 13 R CB 0.653 30.983 30.300 0.048 0.000 1.250 13 R HN -0.264 nan 8.270 nan 0.000 0.465 14 E N 1.434 121.629 120.200 -0.009 0.000 2.290 14 E HA 0.348 4.698 4.350 0.000 0.000 0.277 14 E C -0.936 175.689 176.600 0.042 0.000 1.035 14 E CA 0.040 56.439 56.400 -0.001 0.000 0.873 14 E CB 0.673 30.368 29.700 -0.009 0.000 1.029 14 E HN 0.677 nan 8.360 nan 0.000 0.419 15 S N 1.761 117.495 115.700 0.057 0.000 2.636 15 S HA 0.244 4.714 4.470 0.000 0.000 0.268 15 S C -0.696 173.964 174.600 0.101 0.000 1.159 15 S CA -0.847 57.407 58.200 0.089 0.000 0.815 15 S CB 1.588 64.861 63.200 0.122 0.000 1.130 15 S HN 0.338 nan 8.310 nan 0.000 0.471 16 V N 0.982 120.976 119.914 0.133 0.000 2.988 16 V HA 0.411 4.531 4.120 0.000 0.000 0.356 16 V C 0.205 176.462 176.094 0.271 0.000 1.380 16 V CA 0.816 63.225 62.300 0.183 0.000 1.184 16 V CB -0.395 31.517 31.823 0.148 0.000 1.204 16 V HN 1.062 nan 8.190 nan 0.000 0.530 17 T N -0.782 113.925 114.554 0.256 0.000 3.232 17 T HA 0.229 4.579 4.350 0.000 0.000 0.259 17 T C 0.071 175.012 174.700 0.402 0.000 0.987 17 T CA -0.018 62.269 62.100 0.313 0.000 1.096 17 T CB 0.225 69.216 68.868 0.205 0.000 1.131 17 T HN 0.428 nan 8.240 nan 0.000 0.445 18 D N 3.296 123.863 120.400 0.279 0.000 2.424 18 D HA 0.336 4.976 4.640 0.000 0.000 0.244 18 D C 0.217 176.720 176.300 0.338 0.000 1.134 18 D CA 0.530 54.676 54.000 0.242 0.000 0.881 18 D CB 0.306 41.229 40.800 0.205 0.000 1.191 18 D HN 0.634 nan 8.370 nan 0.000 0.445 19 H N -2.327 116.823 119.070 0.133 0.000 2.921 19 H HA 0.433 4.989 4.556 0.000 0.000 0.287 19 H C -1.889 173.462 175.328 0.038 0.000 1.434 19 H CA -0.914 55.208 56.048 0.123 0.000 1.178 19 H CB -0.029 29.687 29.762 -0.076 0.000 1.836 19 H HN 0.145 nan 8.280 nan 0.000 0.495 20 V N 1.580 121.533 119.914 0.065 0.000 2.735 20 V HA 0.303 4.423 4.120 0.000 0.000 0.310 20 V C -0.363 175.731 176.094 0.001 0.000 1.061 20 V CA -0.961 61.252 62.300 -0.145 0.000 0.913 20 V CB 1.873 33.410 31.823 -0.476 0.000 1.005 20 V HN 0.674 nan 8.190 nan 0.000 0.428 21 N N 3.494 122.202 118.700 0.013 0.000 2.469 21 N HA 0.439 5.179 4.740 0.000 0.000 0.253 21 N C -1.087 174.442 175.510 0.032 0.000 0.970 21 N CA -0.524 52.545 53.050 0.033 0.000 0.940 21 N CB 1.963 40.474 38.487 0.039 0.000 1.128 21 N HN 0.346 nan 8.380 nan 0.000 0.503 22 L N 3.320 124.550 121.223 0.011 0.000 2.305 22 L HA 0.458 4.798 4.340 0.000 0.000 0.281 22 L C 0.233 177.113 176.870 0.018 0.000 1.085 22 L CA -0.228 54.647 54.840 0.059 0.000 0.813 22 L CB 0.585 42.687 42.059 0.072 0.000 1.157 22 L HN 0.374 nan 8.230 nan 0.000 0.436 23 I N 2.537 123.127 120.570 0.034 0.000 2.362 23 I HA 0.409 4.579 4.170 0.000 0.000 0.289 23 I C 0.116 176.239 176.117 0.011 0.000 0.994 23 I CA -0.232 61.069 61.300 0.001 0.000 1.158 23 I CB 1.767 39.759 38.000 -0.014 0.000 1.315 23 I HN 0.464 nan 8.210 nan 0.000 0.451 24 T N 6.398 120.955 114.554 0.005 0.000 2.916 24 T HA 0.464 4.814 4.350 0.000 0.000 0.298 24 T C -2.497 172.214 174.700 0.017 0.000 1.031 24 T CA -1.259 60.854 62.100 0.021 0.000 0.993 24 T CB 1.750 70.652 68.868 0.057 0.000 1.045 24 T HN 0.425 nan 8.240 nan 0.000 0.454 25 P HA 0.274 nan 4.420 nan 0.000 0.218 25 P C -0.653 176.672 177.300 0.042 0.000 1.793 25 P CA -0.408 62.705 63.100 0.023 0.000 0.941 25 P CB -0.295 31.414 31.700 0.016 0.000 1.919 26 L N 1.280 122.534 121.223 0.052 0.000 2.282 26 L HA 0.202 4.542 4.340 0.000 0.000 0.287 26 L C 1.056 177.965 176.870 0.065 0.000 1.075 26 L CA 0.399 55.286 54.840 0.079 0.000 0.839 26 L CB 0.414 42.542 42.059 0.116 0.000 1.219 26 L HN 0.042 nan 8.230 nan 0.000 0.434 27 E N 2.571 122.805 120.200 0.057 0.000 2.490 27 E HA 0.133 4.483 4.350 0.000 0.000 0.209 27 E C -0.001 176.623 176.600 0.039 0.000 0.971 27 E CA -0.064 56.361 56.400 0.041 0.000 0.988 27 E CB 0.751 30.468 29.700 0.028 0.000 1.029 27 E HN 0.321 nan 8.360 nan 0.000 0.496 28 K N 2.159 122.592 120.400 0.054 0.000 2.323 28 K HA 0.322 4.642 4.320 0.000 0.000 0.259 28 K C -2.793 173.856 176.600 0.083 0.000 0.947 28 K CA -2.455 53.859 56.287 0.045 0.000 0.819 28 K CB 1.413 33.939 32.500 0.043 0.000 1.109 28 K HN -0.243 nan 8.250 nan 0.000 0.429 29 P HA -0.132 nan 4.420 nan 0.000 0.264 29 P C -0.801 176.645 177.300 0.242 0.000 1.173 29 P CA -0.222 62.959 63.100 0.134 0.000 0.761 29 P CB 0.320 32.042 31.700 0.037 0.000 0.794 30 L N 3.432 124.842 121.223 0.312 0.000 2.331 30 L HA 0.176 4.516 4.340 0.000 0.000 0.278 30 L C 1.273 178.452 176.870 0.515 0.000 1.106 30 L CA 0.609 55.673 54.840 0.373 0.000 0.824 30 L CB 0.595 42.840 42.059 0.310 0.000 1.142 30 L HN 0.488 nan 8.230 nan 0.000 0.443 31 Q N 1.883 121.957 119.800 0.457 0.000 2.471 31 Q HA 0.236 4.576 4.340 0.000 0.000 0.259 31 Q C -0.426 175.681 176.000 0.178 0.000 0.850 31 Q CA 0.082 56.081 55.803 0.326 0.000 0.981 31 Q CB 0.854 29.785 28.738 0.321 0.000 1.180 31 Q HN 0.681 nan 8.270 nan 0.000 0.571 32 N N -0.237 118.608 118.700 0.242 0.000 2.321 32 N HA 0.499 5.239 4.740 0.000 0.000 0.290 32 N C -1.287 174.443 175.510 0.367 0.000 1.212 32 N CA -0.289 52.845 53.050 0.139 0.000 0.767 32 N CB 1.975 40.483 38.487 0.035 0.000 1.494 32 N HN 0.181 nan 8.380 nan 0.000 0.479 33 F N -2.273 117.775 119.950 0.163 0.000 2.799 33 F HA 0.631 5.158 4.527 -0.000 0.000 0.316 33 F C -1.664 174.231 175.800 0.158 0.000 1.155 33 F CA -0.656 57.455 58.000 0.186 0.000 0.916 33 F CB 1.165 40.283 39.000 0.198 0.000 1.294 33 F HN 0.204 nan 8.300 nan 0.000 0.447 34 T N 3.102 117.970 114.554 0.524 0.000 2.991 34 T HA 0.630 4.980 4.350 0.000 0.000 0.303 34 T C -2.095 172.961 174.700 0.592 0.000 1.015 34 T CA -0.421 61.901 62.100 0.369 0.000 1.007 34 T CB 1.613 70.564 68.868 0.139 0.000 1.034 34 T HN 0.861 nan 8.240 nan 0.000 0.446 35 L N 3.326 124.803 121.223 0.423 0.000 2.362 35 L HA 0.859 5.199 4.340 0.000 0.000 0.275 35 L C -1.344 175.687 176.870 0.269 0.000 0.998 35 L CA -0.392 54.641 54.840 0.321 0.000 0.820 35 L CB 0.967 43.096 42.059 0.115 0.000 1.270 35 L HN 0.849 nan 8.230 nan 0.000 0.415 36 c N 4.949 123.761 118.600 0.354 0.000 2.797 36 c HA 0.928 5.498 4.570 0.000 0.000 0.306 36 c C -0.830 173.416 174.090 0.260 0.000 1.207 36 c CA -0.775 55.656 56.329 0.169 0.000 1.507 36 c CB 0.980 43.694 42.510 0.340 0.000 2.028 36 c HN 0.828 nan 8.230 nan 0.000 0.475 37 F N -0.512 119.423 119.950 -0.026 0.000 2.799 37 F HA 0.694 5.221 4.527 -0.000 0.000 0.316 37 F C -1.219 174.620 175.800 0.065 0.000 1.155 37 F CA -1.212 56.793 58.000 0.009 0.000 0.916 37 F CB 0.785 39.772 39.000 -0.021 0.000 1.294 37 F HN 0.425 nan 8.300 nan 0.000 0.447 38 R N 1.265 122.003 120.500 0.397 0.000 2.664 38 R HA 0.942 5.282 4.340 0.000 0.000 0.286 38 R C -1.180 175.498 176.300 0.630 0.000 0.967 38 R CA -1.120 55.271 56.100 0.485 0.000 0.933 38 R CB 2.042 32.660 30.300 0.529 0.000 1.146 38 R HN 1.025 nan 8.270 nan 0.000 0.468 39 A N 1.809 124.970 122.820 0.568 0.000 2.515 39 A HA 0.564 4.884 4.320 0.000 0.000 0.298 39 A C -2.048 175.699 177.584 0.271 0.000 1.059 39 A CA -0.534 51.815 52.037 0.520 0.000 0.698 39 A CB 1.781 21.108 19.000 0.546 0.000 1.289 39 A HN 0.620 nan 8.150 nan 0.000 0.404 40 Y N 1.183 121.470 120.300 -0.021 0.000 2.315 40 Y HA 0.690 5.239 4.550 -0.000 0.000 0.324 40 Y C -0.541 175.249 175.900 -0.184 0.000 1.062 40 Y CA -0.966 56.896 58.100 -0.397 0.000 1.159 40 Y CB 1.617 39.322 38.460 -1.258 0.000 1.145 40 Y HN 1.066 nan 8.280 nan 0.000 0.442 41 S N 3.470 119.152 115.700 -0.030 0.000 2.550 41 S HA 0.480 4.950 4.470 0.000 0.000 0.270 41 S C -1.183 173.330 174.600 -0.145 0.000 1.145 41 S CA -0.525 57.507 58.200 -0.280 0.000 0.852 41 S CB 1.084 64.013 63.200 -0.451 0.000 1.119 41 S HN 0.666 nan 8.310 nan 0.000 0.465 42 D N 2.491 122.763 120.400 -0.214 0.000 2.593 42 D HA 0.253 4.893 4.640 0.000 0.000 0.241 42 D C -0.098 176.290 176.300 0.147 0.000 1.257 42 D CA -0.352 53.584 54.000 -0.106 0.000 0.828 42 D CB -0.038 40.579 40.800 -0.304 0.000 1.049 42 D HN 0.257 nan 8.370 nan 0.000 0.490 43 L N 0.855 122.138 121.223 0.101 0.000 2.380 43 L HA 0.257 4.597 4.340 0.000 0.000 0.273 43 L C 1.308 178.318 176.870 0.233 0.000 1.138 43 L CA 0.347 55.241 54.840 0.090 0.000 0.832 43 L CB 1.298 43.293 42.059 -0.106 0.000 1.124 43 L HN -0.029 nan 8.230 nan 0.000 0.454 44 S N 2.972 118.743 115.700 0.119 0.000 2.456 44 S HA 0.096 4.566 4.470 0.000 0.000 0.224 44 S C 0.753 175.303 174.600 -0.084 0.000 1.035 44 S CA 0.041 58.194 58.200 -0.077 0.000 0.940 44 S CB 0.002 63.165 63.200 -0.061 0.000 0.799 44 S HN 0.722 nan 8.310 nan 0.000 0.508 45 R N 1.380 121.882 120.500 0.004 0.000 2.783 45 R HA 0.630 4.971 4.340 0.000 0.000 0.276 45 R C 0.174 176.453 176.300 -0.034 0.000 1.223 45 R CA -0.264 55.830 56.100 -0.011 0.000 1.173 45 R CB 0.101 30.416 30.300 0.025 0.000 1.157 45 R HN 0.079 nan 8.270 nan 0.000 0.600 46 A N 0.272 123.030 122.820 -0.103 0.000 2.304 46 A HA 0.505 4.825 4.320 0.000 0.000 0.271 46 A C -1.037 176.410 177.584 -0.229 0.000 1.091 46 A CA -0.503 51.336 52.037 -0.330 0.000 0.812 46 A CB 0.081 18.922 19.000 -0.265 0.000 1.056 46 A HN 0.755 nan 8.150 nan 0.000 0.489 47 Y N -1.256 118.773 120.300 -0.452 0.000 2.604 47 Y HA 0.608 5.158 4.550 0.000 0.000 0.331 47 Y C -0.327 175.383 175.900 -0.317 0.000 1.158 47 Y CA -0.832 57.117 58.100 -0.251 0.000 1.056 47 Y CB 0.604 39.038 38.460 -0.043 0.000 1.330 47 Y HN 0.632 nan 8.280 nan 0.000 0.457 48 S N 2.119 117.927 115.700 0.180 0.000 2.523 48 S HA 0.328 4.798 4.470 0.000 0.000 0.275 48 S C 0.221 174.935 174.600 0.191 0.000 1.281 48 S CA -0.485 57.858 58.200 0.238 0.000 1.050 48 S CB 0.468 63.804 63.200 0.227 0.000 0.937 48 S HN 0.685 nan 8.310 nan 0.000 0.492 49 L N 4.378 125.716 121.223 0.192 0.000 2.168 49 L HA 0.514 4.854 4.340 0.000 0.000 0.203 49 L C 0.154 176.974 176.870 -0.084 0.000 1.078 49 L CA 1.177 56.052 54.840 0.059 0.000 0.780 49 L CB -0.623 41.635 42.059 0.332 0.000 0.939 49 L HN 0.808 nan 8.230 nan 0.000 0.451 50 F N -0.497 119.397 119.950 -0.093 0.000 2.787 50 F HA 0.405 4.932 4.527 -0.000 0.000 0.340 50 F C -0.350 175.455 175.800 0.009 0.000 1.232 50 F CA -0.597 57.335 58.000 -0.112 0.000 1.051 50 F CB 1.297 40.232 39.000 -0.108 0.000 1.330 50 F HN -0.297 nan 8.300 nan 0.000 0.522 51 S N 5.302 120.819 115.700 -0.305 0.000 2.489 51 S HA 0.589 5.059 4.470 0.000 0.000 0.291 51 S C -1.844 172.624 174.600 -0.219 0.000 1.151 51 S CA -0.261 57.845 58.200 -0.157 0.000 1.082 51 S CB 0.802 63.925 63.200 -0.128 0.000 1.019 51 S HN 0.590 nan 8.310 nan 0.000 0.492 52 Y N 4.992 125.206 120.300 -0.143 0.000 2.344 52 Y HA 0.535 5.085 4.550 0.000 0.000 0.328 52 Y C -1.302 174.605 175.900 0.012 0.000 1.067 52 Y CA -0.966 57.086 58.100 -0.081 0.000 1.247 52 Y CB 0.502 38.994 38.460 0.053 0.000 1.113 52 Y HN 0.640 nan 8.280 nan 0.000 0.465 53 N N 2.367 121.132 118.700 0.108 0.000 2.335 53 N HA 0.642 5.382 4.740 0.000 0.000 0.304 53 N C -0.594 175.043 175.510 0.212 0.000 1.135 53 N CA -0.354 52.805 53.050 0.181 0.000 0.817 53 N CB 2.070 40.653 38.487 0.159 0.000 1.294 53 N HN 0.650 nan 8.380 nan 0.000 0.497 54 T N -2.451 112.220 114.554 0.195 0.000 2.910 54 T HA 0.418 4.768 4.350 0.000 0.000 0.287 54 T C -0.330 174.205 174.700 -0.275 0.000 1.050 54 T CA -0.903 61.225 62.100 0.047 0.000 1.011 54 T CB 0.759 69.655 68.868 0.047 0.000 1.195 54 T HN 0.286 nan 8.240 nan 0.000 0.540 55 Q N 0.359 119.744 119.800 -0.692 0.000 2.274 55 Q HA 0.380 4.720 4.340 0.000 0.000 0.280 55 Q C 1.406 177.257 176.000 -0.248 0.000 1.047 55 Q CA 1.017 56.434 55.803 -0.643 0.000 0.907 55 Q CB 0.359 28.740 28.738 -0.595 0.000 1.171 55 Q HN 1.217 nan 8.270 nan 0.000 0.381 56 G N 3.342 112.047 108.800 -0.157 0.000 2.320 56 G HA2 -0.331 3.629 3.960 0.000 0.000 0.242 56 G HA3 -0.331 3.629 3.960 0.000 0.000 0.242 56 G C 0.042 174.931 174.900 -0.018 0.000 1.033 56 G CA -0.004 45.056 45.100 -0.066 0.000 0.620 56 G HN 0.557 nan 8.290 nan 0.000 0.517 57 R N 1.049 121.546 120.500 -0.004 0.000 2.295 57 R HA 0.553 4.893 4.340 0.000 0.000 0.324 57 R C -1.135 175.200 176.300 0.058 0.000 0.968 57 R CA -0.648 55.478 56.100 0.043 0.000 0.837 57 R CB 1.474 31.823 30.300 0.082 0.000 1.133 57 R HN 0.231 nan 8.270 nan 0.000 0.450 58 D N 1.980 122.405 120.400 0.042 0.000 2.225 58 D HA 0.099 4.739 4.640 0.000 0.000 0.249 58 D C -0.301 176.007 176.300 0.013 0.000 1.052 58 D CA -0.192 53.825 54.000 0.027 0.000 0.909 58 D CB 0.690 41.491 40.800 0.002 0.000 1.186 58 D HN 0.418 nan 8.370 nan 0.000 0.431 59 N N 2.116 120.807 118.700 -0.014 0.000 2.714 59 N HA -0.221 4.519 4.740 0.000 0.000 0.253 59 N C 0.460 175.992 175.510 0.037 0.000 1.024 59 N CA 0.782 53.798 53.050 -0.057 0.000 0.726 59 N CB -0.876 37.479 38.487 -0.220 0.000 0.908 59 N HN 0.586 nan 8.380 nan 0.000 0.542 60 E N 0.084 120.352 120.200 0.113 0.000 2.107 60 E HA 0.042 4.392 4.350 0.000 0.000 0.191 60 E C 0.327 176.940 176.600 0.021 0.000 0.982 60 E CA 0.896 57.375 56.400 0.131 0.000 0.809 60 E CB 0.191 30.065 29.700 0.290 0.000 0.756 60 E HN 0.428 nan 8.360 nan 0.000 0.459 61 L N 0.547 121.789 121.223 0.031 0.000 2.611 61 L HA 0.445 4.785 4.340 0.000 0.000 0.263 61 L C -2.172 174.782 176.870 0.141 0.000 0.969 61 L CA -0.878 53.917 54.840 -0.075 0.000 0.894 61 L CB 1.505 43.239 42.059 -0.542 0.000 1.229 61 L HN 0.034 nan 8.230 nan 0.000 0.416 62 L N 5.758 127.097 121.223 0.192 0.000 2.409 62 L HA 0.771 5.111 4.340 0.000 0.000 0.272 62 L C -1.479 175.617 176.870 0.378 0.000 0.980 62 L CA -0.399 54.587 54.840 0.243 0.000 0.826 62 L CB 2.309 44.368 42.059 -0.001 0.000 1.268 62 L HN 0.288 nan 8.230 nan 0.000 0.407 63 V N 5.924 126.099 119.914 0.436 0.000 2.311 63 V HA 0.361 4.481 4.120 0.000 0.000 0.275 63 V C -0.961 175.431 176.094 0.497 0.000 1.022 63 V CA -0.366 62.231 62.300 0.494 0.000 0.830 63 V CB 0.667 32.799 31.823 0.514 0.000 1.012 63 V HN 0.712 nan 8.190 nan 0.000 0.452 64 Y N 4.387 124.882 120.300 0.326 0.000 2.429 64 Y HA 0.559 5.109 4.550 0.000 0.000 0.342 64 Y C 0.082 176.044 175.900 0.104 0.000 1.004 64 Y CA -1.138 57.081 58.100 0.197 0.000 1.075 64 Y CB 1.797 40.382 38.460 0.208 0.000 1.214 64 Y HN 0.555 nan 8.280 nan 0.000 0.455 65 K N 4.763 124.893 120.400 -0.449 0.000 2.334 65 K HA 0.208 4.528 4.320 0.000 0.000 0.265 65 K C 0.401 176.586 176.600 -0.692 0.000 1.039 65 K CA -0.359 55.581 56.287 -0.579 0.000 0.920 65 K CB 0.817 32.859 32.500 -0.763 0.000 1.160 65 K HN 0.727 nan 8.250 nan 0.000 0.451 66 E N 3.669 123.647 120.200 -0.370 0.000 2.051 66 E HA -0.153 4.197 4.350 0.000 0.000 0.192 66 E C 0.343 176.776 176.600 -0.279 0.000 0.991 66 E CA 1.375 57.645 56.400 -0.216 0.000 0.799 66 E CB -0.007 29.631 29.700 -0.103 0.000 0.748 66 E HN 0.765 nan 8.360 nan 0.000 0.449 67 R N -2.420 117.871 120.500 -0.348 0.000 2.888 67 R HA 0.287 4.627 4.340 0.000 0.000 0.277 67 R C -0.906 175.174 176.300 -0.366 0.000 0.981 67 R CA -0.709 55.199 56.100 -0.320 0.000 0.841 67 R CB 0.519 30.683 30.300 -0.227 0.000 1.405 67 R HN -0.185 nan 8.270 nan 0.000 0.472 68 V N 1.341 121.058 119.914 -0.328 0.000 2.617 68 V HA 0.248 4.368 4.120 0.000 0.000 0.304 68 V C 1.522 177.471 176.094 -0.242 0.000 1.040 68 V CA 1.646 63.773 62.300 -0.287 0.000 1.149 68 V CB 0.405 32.064 31.823 -0.273 0.000 0.914 68 V HN 1.069 nan 8.190 nan 0.000 0.487 69 G N 3.584 112.244 108.800 -0.234 0.000 2.179 69 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 69 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 69 G C 0.019 174.787 174.900 -0.220 0.000 1.010 69 G CA 0.545 45.556 45.100 -0.149 0.000 0.736 69 G HN 0.843 nan 8.290 nan 0.000 0.513 70 E N -0.529 119.400 120.200 -0.453 0.000 2.316 70 E HA 0.547 4.897 4.350 0.000 0.000 0.254 70 E C -1.053 175.205 176.600 -0.571 0.000 0.902 70 E CA -0.796 55.382 56.400 -0.371 0.000 0.801 70 E CB 0.890 30.435 29.700 -0.259 0.000 1.270 70 E HN 0.264 nan 8.360 nan 0.000 0.414 71 Y N 0.922 121.043 120.300 -0.298 0.000 2.377 71 Y HA 0.440 4.990 4.550 -0.000 0.000 0.339 71 Y C 0.284 176.017 175.900 -0.278 0.000 1.011 71 Y CA -0.601 57.293 58.100 -0.343 0.000 1.093 71 Y CB 2.158 40.236 38.460 -0.636 0.000 1.201 71 Y HN 0.260 nan 8.280 nan 0.000 0.455 72 S N 3.154 118.950 115.700 0.161 0.000 2.578 72 S HA 0.699 5.169 4.470 0.000 0.000 0.301 72 S C -1.600 173.300 174.600 0.499 0.000 1.091 72 S CA -0.661 57.696 58.200 0.262 0.000 1.032 72 S CB 1.649 65.004 63.200 0.259 0.000 1.064 72 S HN 0.492 nan 8.310 nan 0.000 0.508 73 L N 2.573 124.038 121.223 0.403 0.000 2.410 73 L HA 0.612 4.952 4.340 0.000 0.000 0.270 73 L C -2.170 174.788 176.870 0.146 0.000 0.983 73 L CA -0.369 54.688 54.840 0.362 0.000 0.822 73 L CB 1.068 43.278 42.059 0.252 0.000 1.285 73 L HN 0.624 nan 8.230 nan 0.000 0.409 74 Y N 5.654 125.995 120.300 0.068 0.000 2.352 74 Y HA 0.663 5.213 4.550 0.000 0.000 0.339 74 Y C -0.282 175.541 175.900 -0.127 0.000 0.992 74 Y CA -0.750 57.340 58.100 -0.017 0.000 1.100 74 Y CB 1.828 40.284 38.460 -0.008 0.000 1.192 74 Y HN 0.315 nan 8.280 nan 0.000 0.458 75 I N 2.742 123.241 120.570 -0.119 0.000 2.439 75 I HA 0.296 4.466 4.170 0.000 0.000 0.283 75 I C 0.568 176.408 176.117 -0.462 0.000 1.023 75 I CA -0.819 60.246 61.300 -0.392 0.000 1.100 75 I CB 1.093 38.620 38.000 -0.789 0.000 1.238 75 I HN 0.839 nan 8.210 nan 0.000 0.445 76 G N 6.694 115.266 108.800 -0.380 0.000 2.372 76 G HA2 -0.328 3.632 3.960 0.000 0.000 0.297 76 G HA3 -0.328 3.632 3.960 0.000 0.000 0.297 76 G C 0.972 175.682 174.900 -0.316 0.000 1.005 76 G CA 0.824 45.664 45.100 -0.433 0.000 1.173 76 G HN 0.862 nan 8.290 nan 0.000 0.511 77 R N -2.309 118.162 120.500 -0.048 0.000 3.953 77 R HA -0.227 4.113 4.340 0.000 0.000 0.448 77 R C 0.910 177.349 176.300 0.232 0.000 1.016 77 R CA 2.040 58.209 56.100 0.114 0.000 1.398 77 R CB -1.690 28.647 30.300 0.062 0.000 2.021 77 R HN 0.833 nan 8.270 nan 0.000 0.538 78 H N 0.127 119.162 119.070 -0.057 0.000 2.488 78 H HA 0.474 5.030 4.556 0.000 0.000 0.347 78 H C 0.145 175.322 175.328 -0.251 0.000 1.174 78 H CA -0.732 55.236 56.048 -0.133 0.000 1.307 78 H CB 1.363 31.028 29.762 -0.162 0.000 1.517 78 H HN -0.026 nan 8.280 nan 0.000 0.554 79 K N 1.461 121.728 120.400 -0.222 0.000 2.464 79 K HA 0.446 4.766 4.320 0.000 0.000 0.253 79 K C -1.669 174.792 176.600 -0.232 0.000 0.933 79 K CA -0.752 55.261 56.287 -0.457 0.000 0.801 79 K CB 1.986 33.978 32.500 -0.848 0.000 1.271 79 K HN 0.424 nan 8.250 nan 0.000 0.430 80 V N -0.822 119.007 119.914 -0.142 0.000 2.876 80 V HA 0.720 4.840 4.120 0.000 0.000 0.312 80 V C -1.036 175.079 176.094 0.035 0.000 1.085 80 V CA -0.480 61.808 62.300 -0.019 0.000 0.945 80 V CB 1.762 33.625 31.823 0.066 0.000 1.017 80 V HN 0.791 nan 8.190 nan 0.000 0.428 81 T N 2.466 117.030 114.554 0.017 0.000 2.886 81 T HA 0.722 5.072 4.350 0.000 0.000 0.292 81 T C -0.456 174.224 174.700 -0.034 0.000 1.012 81 T CA -0.470 61.625 62.100 -0.009 0.000 0.982 81 T CB 1.733 70.576 68.868 -0.041 0.000 1.018 81 T HN 0.901 nan 8.240 nan 0.000 0.451 82 S N 1.849 117.478 115.700 -0.118 0.000 2.536 82 S HA 0.534 5.004 4.470 0.000 0.000 0.287 82 S C -0.646 173.877 174.600 -0.129 0.000 1.101 82 S CA -1.037 57.094 58.200 -0.115 0.000 0.950 82 S CB 1.641 64.787 63.200 -0.091 0.000 1.056 82 S HN 0.531 nan 8.310 nan 0.000 0.481 83 K N 1.023 121.372 120.400 -0.085 0.000 2.095 83 K HA 0.812 5.132 4.320 0.000 0.000 0.252 83 K C -1.023 175.550 176.600 -0.046 0.000 0.977 83 K CA -0.755 55.492 56.287 -0.068 0.000 0.900 83 K CB 1.775 34.236 32.500 -0.065 0.000 1.060 83 K HN 0.298 nan 8.250 nan 0.000 0.449 84 V N 2.502 122.405 119.914 -0.018 0.000 3.120 84 V HA 0.386 4.506 4.120 0.000 0.000 0.303 84 V C -1.558 174.540 176.094 0.007 0.000 1.238 84 V CA -0.883 61.417 62.300 -0.001 0.000 1.008 84 V CB 1.966 33.812 31.823 0.039 0.000 1.064 84 V HN 0.640 nan 8.190 nan 0.000 0.434 85 I N 5.072 125.644 120.570 0.004 0.000 2.371 85 I HA 0.512 4.682 4.170 0.000 0.000 0.290 85 I C -0.004 176.134 176.117 0.036 0.000 1.028 85 I CA 0.165 61.471 61.300 0.010 0.000 1.345 85 I CB 0.947 38.949 38.000 0.003 0.000 1.407 85 I HN 0.828 nan 8.210 nan 0.000 0.501 86 E N 5.653 125.881 120.200 0.047 0.000 2.392 86 E HA 0.495 4.845 4.350 0.000 0.000 0.279 86 E C -1.640 175.015 176.600 0.093 0.000 0.964 86 E CA -1.217 55.230 56.400 0.079 0.000 0.777 86 E CB 1.644 31.414 29.700 0.117 0.000 1.249 86 E HN 0.320 nan 8.360 nan 0.000 0.449 87 K N 0.708 121.173 120.400 0.109 0.000 2.107 87 K HA 0.515 4.835 4.320 0.000 0.000 0.251 87 K C -1.088 175.644 176.600 0.221 0.000 1.012 87 K CA -0.614 55.750 56.287 0.129 0.000 0.920 87 K CB 0.707 33.260 32.500 0.088 0.000 1.033 87 K HN 0.451 nan 8.250 nan 0.000 0.478 88 F N 1.665 121.635 119.950 0.033 0.000 2.573 88 F HA 0.405 4.932 4.527 0.000 0.000 0.316 88 F C -2.586 173.236 175.800 0.036 0.000 1.148 88 F CA -1.980 56.043 58.000 0.038 0.000 0.940 88 F CB 1.087 40.100 39.000 0.022 0.000 1.214 88 F HN 0.372 nan 8.300 nan 0.000 0.448 89 P HA 0.903 nan 4.420 nan 0.000 0.283 89 P C -1.745 175.533 177.300 -0.036 0.000 1.271 89 P CA -0.737 62.084 63.100 -0.465 0.000 0.841 89 P CB 1.827 33.174 31.700 -0.588 0.000 1.122 90 A N 0.899 123.784 122.820 0.109 0.000 2.590 90 A HA 0.595 4.915 4.320 0.000 0.000 0.296 90 A C -3.080 174.470 177.584 -0.057 0.000 1.050 90 A CA -1.128 50.924 52.037 0.026 0.000 0.697 90 A CB 0.289 19.308 19.000 0.032 0.000 1.277 90 A HN 0.358 nan 8.150 nan 0.000 0.411 91 P HA 0.419 nan 4.420 nan 0.000 0.269 91 P C -0.700 176.594 177.300 -0.010 0.000 1.215 91 P CA -0.152 62.673 63.100 -0.460 0.000 0.780 91 P CB 0.964 32.328 31.700 -0.560 0.000 0.898 92 V N 1.824 121.816 119.914 0.130 0.000 3.049 92 V HA 0.375 4.495 4.120 0.000 0.000 0.309 92 V C -1.499 174.759 176.094 0.272 0.000 1.148 92 V CA -0.611 61.814 62.300 0.207 0.000 0.990 92 V CB 2.099 34.047 31.823 0.208 0.000 1.039 92 V HN 0.618 nan 8.190 nan 0.000 0.430 93 H N 6.300 125.453 119.070 0.138 0.000 2.638 93 H HA 0.536 5.092 4.556 0.000 0.000 0.317 93 H C -1.290 173.989 175.328 -0.081 0.000 1.006 93 H CA -0.446 55.667 56.048 0.109 0.000 1.222 93 H CB 1.288 31.250 29.762 0.334 0.000 1.419 93 H HN 0.590 nan 8.280 nan 0.000 0.489 94 I N 4.800 124.958 120.570 -0.688 0.000 2.412 94 I HA 0.240 4.410 4.170 0.000 0.000 0.296 94 I C -0.352 175.332 176.117 -0.723 0.000 0.987 94 I CA -0.670 60.211 61.300 -0.698 0.000 1.180 94 I CB 1.710 39.202 38.000 -0.848 0.000 1.340 94 I HN 0.506 nan 8.210 nan 0.000 0.455 95 c N 5.676 124.075 118.600 -0.333 0.000 2.505 95 c HA 0.554 5.124 4.570 0.000 0.000 0.342 95 c C -0.310 173.753 174.090 -0.045 0.000 1.121 95 c CA -0.619 55.611 56.329 -0.165 0.000 1.306 95 c CB 1.450 43.890 42.510 -0.117 0.000 1.897 95 c HN 0.572 nan 8.230 nan 0.000 0.446 96 V N 4.895 124.764 119.914 -0.075 0.000 2.680 96 V HA 0.949 5.069 4.120 0.000 0.000 0.309 96 V C -0.312 175.693 176.094 -0.148 0.000 1.052 96 V CA 0.150 62.308 62.300 -0.237 0.000 0.908 96 V CB 2.250 33.817 31.823 -0.426 0.000 1.001 96 V HN 1.017 nan 8.190 nan 0.000 0.431 97 S N 5.493 121.046 115.700 -0.246 0.000 2.549 97 S HA 0.787 5.257 4.470 0.000 0.000 0.280 97 S C -1.506 172.862 174.600 -0.386 0.000 1.109 97 S CA -0.668 57.331 58.200 -0.335 0.000 0.905 97 S CB 1.784 64.870 63.200 -0.191 0.000 1.081 97 S HN 1.200 nan 8.310 nan 0.000 0.477 98 W N 1.687 122.432 121.300 -0.926 0.000 3.033 98 W HA 0.679 5.339 4.660 -0.000 0.000 0.336 98 W C -1.498 174.757 176.519 -0.441 0.000 1.173 98 W CA -0.515 56.443 57.345 -0.646 0.000 1.185 98 W CB 1.597 30.650 29.460 -0.679 0.000 1.425 98 W HN 0.940 nan 8.180 nan 0.000 0.536 99 E N 3.550 123.089 120.200 -1.101 0.000 2.302 99 E HA 0.212 4.562 4.350 0.000 0.000 0.263 99 E C 0.009 175.789 176.600 -1.366 0.000 0.897 99 E CA -0.113 55.722 56.400 -0.942 0.000 0.809 99 E CB 2.162 31.558 29.700 -0.508 0.000 1.270 99 E HN 0.418 nan 8.360 nan 0.000 0.410 100 S N 2.897 117.751 115.700 -1.411 0.000 2.374 100 S HA -0.231 4.239 4.470 0.000 0.000 0.227 100 S C 1.828 176.096 174.600 -0.554 0.000 1.037 100 S CA 2.520 60.068 58.200 -1.088 0.000 1.024 100 S CB -0.254 62.518 63.200 -0.714 0.000 0.861 100 S HN 0.684 nan 8.310 nan 0.000 0.456 101 S N 1.222 116.675 115.700 -0.411 0.000 2.365 101 S HA -0.148 4.322 4.470 0.000 0.000 0.225 101 S C 2.064 176.541 174.600 -0.204 0.000 1.039 101 S CA 1.909 59.963 58.200 -0.243 0.000 1.033 101 S CB -0.996 62.096 63.200 -0.179 0.000 0.887 101 S HN 0.797 nan 8.310 nan 0.000 0.447 102 S N -0.220 115.330 115.700 -0.249 0.000 2.497 102 S HA 0.506 4.976 4.470 0.000 0.000 0.218 102 S C 1.724 176.226 174.600 -0.163 0.000 1.023 102 S CA 0.545 58.641 58.200 -0.174 0.000 0.913 102 S CB -0.291 62.813 63.200 -0.160 0.000 0.800 102 S HN 1.591 nan 8.310 nan 0.000 0.505 103 G N 1.467 110.093 108.800 -0.291 0.000 2.159 103 G HA2 -0.192 3.768 3.960 0.000 0.000 0.256 103 G HA3 -0.192 3.768 3.960 0.000 0.000 0.256 103 G C -0.010 174.867 174.900 -0.038 0.000 0.977 103 G CA 0.103 45.126 45.100 -0.129 0.000 0.652 103 G HN 0.492 nan 8.290 nan 0.000 0.531 104 I N 1.837 122.303 120.570 -0.174 0.000 2.494 104 I HA 0.467 4.637 4.170 0.000 0.000 0.289 104 I C 1.071 177.169 176.117 -0.032 0.000 1.106 104 I CA -0.101 61.154 61.300 -0.075 0.000 1.369 104 I CB 0.239 38.179 38.000 -0.100 0.000 1.410 104 I HN 0.387 nan 8.210 nan 0.000 0.523 105 A N 6.859 129.737 122.820 0.097 0.000 2.309 105 A HA 0.505 4.825 4.320 0.000 0.000 0.298 105 A C 0.126 177.688 177.584 -0.037 0.000 1.165 105 A CA -0.505 51.572 52.037 0.067 0.000 0.821 105 A CB 0.730 19.780 19.000 0.083 0.000 1.102 105 A HN 0.757 nan 8.150 nan 0.000 0.500 106 E N 2.259 122.384 120.200 -0.125 0.000 2.244 106 E HA 0.523 4.873 4.350 0.000 0.000 0.260 106 E C -1.820 174.725 176.600 -0.092 0.000 0.884 106 E CA -0.333 56.033 56.400 -0.057 0.000 0.777 106 E CB 0.825 30.545 29.700 0.033 0.000 1.197 106 E HN 0.512 nan 8.360 nan 0.000 0.416 107 F N 2.925 122.846 119.950 -0.048 0.000 2.397 107 F HA 0.478 5.005 4.527 -0.000 0.000 0.331 107 F C -0.511 175.205 175.800 -0.140 0.000 1.090 107 F CA -0.215 57.753 58.000 -0.053 0.000 1.065 107 F CB 1.045 39.980 39.000 -0.109 0.000 1.184 107 F HN 0.444 nan 8.300 nan 0.000 0.499 108 W N 5.123 126.436 121.300 0.023 0.000 2.533 108 W HA 0.456 5.116 4.660 0.000 0.000 0.291 108 W C -1.421 175.002 176.519 -0.160 0.000 1.013 108 W CA -0.493 56.804 57.345 -0.080 0.000 1.436 108 W CB 0.793 30.192 29.460 -0.102 0.000 1.291 108 W HN 0.028 nan 8.180 nan 0.000 0.396 109 I N 4.463 125.012 120.570 -0.034 0.000 2.312 109 I HA 0.090 4.260 4.170 0.000 0.000 0.291 109 I C 0.613 176.674 176.117 -0.093 0.000 1.031 109 I CA -0.550 60.674 61.300 -0.127 0.000 1.293 109 I CB 0.492 38.382 38.000 -0.182 0.000 1.403 109 I HN 0.483 nan 8.210 nan 0.000 0.484 110 N N 5.479 124.116 118.700 -0.106 0.000 2.725 110 N HA -0.204 4.536 4.740 0.000 0.000 0.251 110 N C 1.130 176.223 175.510 -0.695 0.000 1.031 110 N CA 1.093 53.957 53.050 -0.310 0.000 0.720 110 N CB -0.892 37.564 38.487 -0.052 0.000 0.930 110 N HN 1.101 nan 8.380 nan 0.000 0.543 111 G N -1.756 106.667 108.800 -0.628 0.000 2.166 111 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 111 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 111 G C 0.121 175.093 174.900 0.121 0.000 0.986 111 G CA 0.962 45.871 45.100 -0.319 0.000 0.683 111 G HN 0.537 nan 8.290 nan 0.000 0.527 112 T N 2.952 117.539 114.554 0.055 0.000 2.786 112 T HA 0.579 4.929 4.350 0.000 0.000 0.283 112 T C -2.456 172.064 174.700 -0.299 0.000 0.992 112 T CA -0.914 61.147 62.100 -0.066 0.000 0.954 112 T CB 3.045 71.858 68.868 -0.091 0.000 0.934 112 T HN 0.140 nan 8.240 nan 0.000 0.440 113 P HA 0.284 nan 4.420 nan 0.000 0.276 113 P C -0.489 176.480 177.300 -0.552 0.000 1.235 113 P CA -0.402 61.994 63.100 -1.175 0.000 0.772 113 P CB 0.900 31.673 31.700 -1.544 0.000 0.871 114 L N 2.797 123.780 121.223 -0.401 0.000 2.472 114 L HA 0.415 4.755 4.340 0.000 0.000 0.256 114 L C 0.787 177.553 176.870 -0.175 0.000 1.111 114 L CA -1.509 53.207 54.840 -0.206 0.000 0.800 114 L CB 0.375 42.367 42.059 -0.112 0.000 1.286 114 L HN 0.102 nan 8.230 nan 0.000 0.479 115 V N 0.852 120.705 119.914 -0.102 0.000 2.655 115 V HA 0.022 4.142 4.120 0.000 0.000 0.300 115 V C 0.472 176.549 176.094 -0.029 0.000 1.044 115 V CA -0.304 61.952 62.300 -0.074 0.000 1.095 115 V CB 0.477 32.267 31.823 -0.054 0.000 0.952 115 V HN 0.590 nan 8.190 nan 0.000 0.485 116 K N 4.287 124.665 120.400 -0.037 0.000 2.295 116 K HA 0.358 4.678 4.320 0.000 0.000 0.270 116 K C -0.314 176.296 176.600 0.018 0.000 1.011 116 K CA -0.414 55.869 56.287 -0.006 0.000 0.953 116 K CB 0.503 32.987 32.500 -0.028 0.000 0.956 116 K HN 0.453 nan 8.250 nan 0.000 0.477 117 K N 0.408 120.836 120.400 0.048 0.000 2.444 117 K HA 0.534 4.854 4.320 0.000 0.000 0.252 117 K C -0.441 176.195 176.600 0.060 0.000 0.993 117 K CA -0.916 55.401 56.287 0.050 0.000 0.847 117 K CB 2.233 34.779 32.500 0.077 0.000 1.340 117 K HN 0.813 nan 8.250 nan 0.000 0.446 118 G N 0.946 109.779 108.800 0.056 0.000 2.591 118 G HA2 0.758 4.718 3.960 0.000 0.000 0.306 118 G HA3 0.758 4.718 3.960 0.000 0.000 0.306 118 G C -1.073 173.890 174.900 0.105 0.000 1.334 118 G CA -0.691 44.459 45.100 0.083 0.000 0.981 118 G HN 0.509 nan 8.290 nan 0.000 0.491 119 L N -1.072 120.270 121.223 0.199 0.000 2.622 119 L HA 0.736 5.076 4.340 0.000 0.000 0.258 119 L C 0.102 177.169 176.870 0.329 0.000 0.996 119 L CA -1.451 53.503 54.840 0.191 0.000 0.858 119 L CB 1.806 43.925 42.059 0.100 0.000 1.449 119 L HN 0.618 nan 8.230 nan 0.000 0.411 120 R N 0.915 121.569 120.500 0.256 0.000 3.109 120 R HA -0.209 4.131 4.340 0.000 0.000 0.241 120 R C -0.233 176.315 176.300 0.414 0.000 0.882 120 R CA 0.884 57.136 56.100 0.254 0.000 0.604 120 R CB -1.262 29.010 30.300 -0.047 0.000 1.040 120 R HN 0.871 nan 8.270 nan 0.000 0.480 121 Q N 0.416 120.359 119.800 0.239 0.000 2.289 121 Q HA 0.233 4.573 4.340 0.000 0.000 0.273 121 Q C 1.149 177.203 176.000 0.091 0.000 1.029 121 Q CA 1.180 57.050 55.803 0.111 0.000 0.896 121 Q CB 0.610 29.374 28.738 0.043 0.000 1.182 121 Q HN 0.543 nan 8.270 nan 0.000 0.385 122 G N 3.152 111.941 108.800 -0.018 0.000 2.136 122 G HA2 -0.336 3.624 3.960 0.000 0.000 0.242 122 G HA3 -0.336 3.624 3.960 0.000 0.000 0.242 122 G C -0.621 174.238 174.900 -0.069 0.000 0.989 122 G CA 0.330 45.379 45.100 -0.086 0.000 0.682 122 G HN 0.698 nan 8.290 nan 0.000 0.522 123 Y N -0.474 119.793 120.300 -0.055 0.000 2.432 123 Y HA 0.727 5.277 4.550 -0.000 0.000 0.322 123 Y C -0.401 175.438 175.900 -0.101 0.000 1.246 123 Y CA -1.418 56.712 58.100 0.051 0.000 1.268 123 Y CB 0.945 39.515 38.460 0.184 0.000 1.276 123 Y HN 0.016 nan 8.280 nan 0.000 0.499 124 F N 3.489 123.322 119.950 -0.196 0.000 2.536 124 F HA 0.370 4.897 4.527 -0.000 0.000 0.322 124 F C -0.539 175.175 175.800 -0.143 0.000 1.144 124 F CA -1.145 56.852 58.000 -0.005 0.000 0.924 124 F CB 1.583 40.540 39.000 -0.071 0.000 1.181 124 F HN 0.369 nan 8.300 nan 0.000 0.438 125 V N 2.964 123.102 119.914 0.373 0.000 2.508 125 V HA 0.330 4.450 4.120 0.000 0.000 0.281 125 V C 0.394 176.638 176.094 0.249 0.000 1.041 125 V CA -0.480 62.007 62.300 0.311 0.000 1.016 125 V CB 0.551 32.465 31.823 0.151 0.000 0.984 125 V HN 0.632 nan 8.190 nan 0.000 0.478 126 E N 4.111 124.443 120.200 0.219 0.000 2.467 126 E HA 0.294 4.644 4.350 0.000 0.000 0.264 126 E C 0.502 177.243 176.600 0.235 0.000 1.020 126 E CA 0.789 57.294 56.400 0.174 0.000 0.945 126 E CB 1.060 30.835 29.700 0.124 0.000 0.942 126 E HN 1.064 nan 8.360 nan 0.000 0.449 127 A N 2.186 125.096 122.820 0.150 0.000 2.239 127 A HA 0.293 4.613 4.320 0.000 0.000 0.303 127 A C -0.200 177.435 177.584 0.085 0.000 1.114 127 A CA -0.354 51.769 52.037 0.143 0.000 0.871 127 A CB 0.327 19.387 19.000 0.099 0.000 1.201 127 A HN 0.690 nan 8.150 nan 0.000 0.506 128 Q N -1.224 118.612 119.800 0.060 0.000 2.455 128 Q HA -0.121 4.219 4.340 0.000 0.000 0.343 128 Q C -2.368 173.660 176.000 0.047 0.000 1.458 128 Q CA 0.575 56.404 55.803 0.043 0.000 0.923 128 Q CB -1.554 27.212 28.738 0.046 0.000 1.149 128 Q HN 0.690 nan 8.270 nan 0.000 0.357 129 P HA 0.364 nan 4.420 nan 0.000 0.287 129 P C -0.821 176.346 177.300 -0.222 0.000 1.296 129 P CA -0.557 62.373 63.100 -0.285 0.000 0.811 129 P CB 1.118 32.101 31.700 -1.194 0.000 1.211 130 K N 0.627 120.849 120.400 -0.297 0.000 2.572 130 K HA 0.482 4.802 4.320 0.000 0.000 0.244 130 K C -0.819 175.588 176.600 -0.321 0.000 0.965 130 K CA -0.256 55.801 56.287 -0.383 0.000 0.943 130 K CB -0.344 31.778 32.500 -0.630 0.000 1.154 130 K HN 0.329 nan 8.250 nan 0.000 0.447 131 I N 5.257 125.649 120.570 -0.298 0.000 2.307 131 I HA 0.259 4.429 4.170 0.000 0.000 0.289 131 I C -0.144 175.813 176.117 -0.267 0.000 1.021 131 I CA -1.100 60.008 61.300 -0.321 0.000 1.224 131 I CB 1.151 38.987 38.000 -0.274 0.000 1.376 131 I HN 0.265 nan 8.210 nan 0.000 0.470 132 V N 6.328 126.070 119.914 -0.286 0.000 2.769 132 V HA 0.653 4.773 4.120 0.000 0.000 0.312 132 V C -1.101 174.823 176.094 -0.283 0.000 1.058 132 V CA -0.679 61.500 62.300 -0.201 0.000 0.952 132 V CB 2.196 33.934 31.823 -0.142 0.000 1.019 132 V HN 0.501 nan 8.190 nan 0.000 0.445 133 L N 4.307 125.424 121.223 -0.178 0.000 2.346 133 L HA 0.939 5.279 4.340 0.000 0.000 0.276 133 L C 0.932 177.659 176.870 -0.238 0.000 1.006 133 L CA 1.202 55.913 54.840 -0.215 0.000 0.817 133 L CB 1.413 43.444 42.059 -0.046 0.000 1.272 133 L HN 1.265 nan 8.230 nan 0.000 0.421 134 G N 1.472 109.939 108.800 -0.555 0.000 2.213 134 G HA2 -0.154 3.806 3.960 0.000 0.000 0.236 134 G HA3 -0.154 3.806 3.960 0.000 0.000 0.236 134 G C 0.228 174.921 174.900 -0.345 0.000 0.991 134 G CA -0.148 44.565 45.100 -0.646 0.000 0.629 134 G HN 0.474 nan 8.290 nan 0.000 0.517 135 Q N -0.560 118.987 119.800 -0.422 0.000 2.553 135 Q HA 0.584 4.924 4.340 0.000 0.000 0.293 135 Q C -1.413 174.344 176.000 -0.406 0.000 1.038 135 Q CA -0.752 54.708 55.803 -0.571 0.000 0.777 135 Q CB 1.698 29.555 28.738 -1.469 0.000 1.487 135 Q HN 0.239 nan 8.270 nan 0.000 0.426 136 E N 1.748 121.801 120.200 -0.244 0.000 2.145 136 E HA 0.225 4.575 4.350 0.000 0.000 0.262 136 E C -1.093 175.553 176.600 0.076 0.000 0.883 136 E CA -0.346 56.022 56.400 -0.054 0.000 0.748 136 E CB 1.062 30.793 29.700 0.051 0.000 1.140 136 E HN 0.446 nan 8.360 nan 0.000 0.417 137 Q N 2.565 122.422 119.800 0.094 0.000 2.332 137 Q HA 0.104 4.444 4.340 0.000 0.000 0.263 137 Q C -0.289 175.760 176.000 0.082 0.000 0.979 137 Q CA 0.182 56.101 55.803 0.194 0.000 0.885 137 Q CB 0.866 29.679 28.738 0.126 0.000 1.218 137 Q HN 0.331 nan 8.270 nan 0.000 0.405 138 D N 0.241 120.682 120.400 0.068 0.000 2.469 138 D HA 0.095 4.735 4.640 0.000 0.000 0.215 138 D C -0.376 175.932 176.300 0.012 0.000 1.154 138 D CA 0.296 54.308 54.000 0.020 0.000 0.832 138 D CB 0.701 41.509 40.800 0.013 0.000 1.008 138 D HN 0.482 nan 8.370 nan 0.000 0.506 139 S N -1.204 114.508 115.700 0.019 0.000 2.688 139 S HA 0.275 4.745 4.470 0.000 0.000 0.275 139 S C -0.914 173.739 174.600 0.088 0.000 1.175 139 S CA -0.821 57.397 58.200 0.030 0.000 0.818 139 S CB 1.090 64.279 63.200 -0.018 0.000 1.157 139 S HN -0.068 nan 8.310 nan 0.000 0.482 140 Y N 2.012 122.281 120.300 -0.052 0.000 2.517 140 Y HA 0.430 4.980 4.550 0.000 0.000 0.341 140 Y C 1.482 177.344 175.900 -0.062 0.000 1.247 140 Y CA 0.418 58.488 58.100 -0.051 0.000 1.774 140 Y CB -0.833 37.599 38.460 -0.046 0.000 1.641 140 Y HN 1.409 nan 8.280 nan 0.000 0.457 141 G N 2.385 111.084 108.800 -0.169 0.000 2.157 141 G HA2 -0.158 3.802 3.960 0.000 0.000 0.239 141 G HA3 -0.158 3.802 3.960 0.000 0.000 0.239 141 G C 0.392 175.170 174.900 -0.203 0.000 0.982 141 G CA 0.035 45.014 45.100 -0.201 0.000 0.650 141 G HN 1.197 nan 8.290 nan 0.000 0.527 142 G N -1.612 107.034 108.800 -0.257 0.000 2.976 142 G HA2 0.629 4.589 3.960 0.000 0.000 0.276 142 G HA3 0.629 4.589 3.960 0.000 0.000 0.276 142 G C 0.083 174.665 174.900 -0.530 0.000 1.207 142 G CA 0.245 44.952 45.100 -0.655 0.000 0.803 142 G HN 0.834 nan 8.290 nan 0.000 0.572 143 K N 0.051 120.153 120.400 -0.498 0.000 3.689 143 K HA -0.144 4.176 4.320 0.000 0.000 0.276 143 K C -0.773 175.803 176.600 -0.040 0.000 0.932 143 K CA 0.345 56.500 56.287 -0.221 0.000 0.758 143 K CB -1.119 31.324 32.500 -0.096 0.000 1.500 143 K HN 0.204 nan 8.250 nan 0.000 0.448 144 F N 0.860 120.775 119.950 -0.058 0.000 2.429 144 F HA 0.179 4.706 4.527 -0.000 0.000 0.348 144 F C 1.371 177.161 175.800 -0.016 0.000 1.109 144 F CA -0.796 57.174 58.000 -0.050 0.000 1.232 144 F CB 0.466 39.426 39.000 -0.067 0.000 1.157 144 F HN 0.025 nan 8.300 nan 0.000 0.564 145 D N 2.304 122.825 120.400 0.201 0.000 2.233 145 D HA 0.148 4.788 4.640 0.000 0.000 0.240 145 D C 1.262 177.625 176.300 0.105 0.000 1.074 145 D CA -0.305 53.767 54.000 0.121 0.000 0.838 145 D CB 1.617 42.473 40.800 0.093 0.000 1.124 145 D HN 0.572 nan 8.370 nan 0.000 0.475 146 R N 1.634 122.188 120.500 0.091 0.000 2.096 146 R HA -0.137 4.203 4.340 0.000 0.000 0.235 146 R C 1.502 177.839 176.300 0.063 0.000 1.127 146 R CA 1.588 57.733 56.100 0.074 0.000 0.968 146 R CB 0.030 30.369 30.300 0.064 0.000 0.861 146 R HN 0.357 nan 8.270 nan 0.000 0.440 147 S N -0.371 115.370 115.700 0.068 0.000 2.595 147 S HA -0.048 4.422 4.470 0.000 0.000 0.235 147 S C 1.142 175.801 174.600 0.098 0.000 0.974 147 S CA 0.511 58.753 58.200 0.070 0.000 0.942 147 S CB 0.217 63.456 63.200 0.065 0.000 0.766 147 S HN 0.499 nan 8.310 nan 0.000 0.536 148 Q N 1.247 121.114 119.800 0.112 0.000 2.164 148 Q HA 0.193 4.533 4.340 0.000 0.000 0.226 148 Q C -0.109 175.967 176.000 0.126 0.000 0.813 148 Q CA -0.140 55.761 55.803 0.163 0.000 0.978 148 Q CB 0.947 29.819 28.738 0.223 0.000 1.149 148 Q HN 0.675 nan 8.270 nan 0.000 0.489 149 S N 0.388 116.125 115.700 0.063 0.000 2.549 149 S HA 0.177 4.647 4.470 0.000 0.000 0.283 149 S C -0.361 174.238 174.600 -0.001 0.000 1.320 149 S CA -0.593 57.610 58.200 0.005 0.000 1.058 149 S CB 0.426 63.621 63.200 -0.009 0.000 0.882 149 S HN 0.248 nan 8.310 nan 0.000 0.498 150 F N 3.855 123.656 119.950 -0.247 0.000 2.404 150 F HA 0.575 5.102 4.527 -0.000 0.000 0.345 150 F C -0.259 175.311 175.800 -0.382 0.000 1.110 150 F CA -0.905 56.852 58.000 -0.405 0.000 1.130 150 F CB 1.211 39.925 39.000 -0.477 0.000 1.129 150 F HN 0.612 nan 8.300 nan 0.000 0.500 151 V N 6.994 126.281 119.914 -1.045 0.000 2.443 151 V HA 0.991 5.111 4.120 0.000 0.000 0.293 151 V C -0.474 174.999 176.094 -1.036 0.000 1.021 151 V CA 0.625 62.495 62.300 -0.718 0.000 0.848 151 V CB 0.654 32.268 31.823 -0.348 0.000 0.998 151 V HN 1.345 nan 8.190 nan 0.000 0.424 152 G N 5.241 113.610 108.800 -0.720 0.000 2.441 152 G HA2 0.277 4.237 3.960 0.000 0.000 0.222 152 G HA3 0.277 4.237 3.960 0.000 0.000 0.222 152 G C -1.307 173.685 174.900 0.154 0.000 1.254 152 G CA -0.284 44.536 45.100 -0.466 0.000 0.959 152 G HN 0.818 nan 8.290 nan 0.000 0.474 153 E N -0.516 119.914 120.200 0.384 0.000 2.238 153 E HA 0.709 5.059 4.350 0.000 0.000 0.267 153 E C -0.962 176.096 176.600 0.763 0.000 0.887 153 E CA -0.688 56.094 56.400 0.637 0.000 0.769 153 E CB 2.810 32.888 29.700 0.631 0.000 1.187 153 E HN 0.417 nan 8.360 nan 0.000 0.416 154 I N 1.271 122.247 120.570 0.677 0.000 2.582 154 I HA 0.633 4.803 4.170 0.000 0.000 0.292 154 I C -0.014 176.274 176.117 0.285 0.000 1.066 154 I CA -0.655 60.919 61.300 0.457 0.000 1.053 154 I CB 2.244 40.402 38.000 0.264 0.000 1.241 154 I HN 0.677 nan 8.210 nan 0.000 0.421 155 G N 2.050 110.866 108.800 0.027 0.000 2.687 155 G HA2 0.454 4.414 3.960 0.000 0.000 0.291 155 G HA3 0.454 4.414 3.960 0.000 0.000 0.291 155 G C -1.229 173.149 174.900 -0.869 0.000 1.420 155 G CA -0.485 44.306 45.100 -0.515 0.000 0.796 155 G HN 0.543 nan 8.290 nan 0.000 0.485 156 D N -0.999 118.493 120.400 -1.513 0.000 2.686 156 D HA -0.140 4.500 4.640 0.000 0.000 0.235 156 D C 0.252 176.283 176.300 -0.449 0.000 1.160 156 D CA 0.502 53.992 54.000 -0.849 0.000 0.645 156 D CB -0.604 40.133 40.800 -0.105 0.000 1.039 156 D HN 0.300 nan 8.370 nan 0.000 0.423 157 L N 0.679 121.406 121.223 -0.828 0.000 2.331 157 L HA 0.425 4.765 4.340 0.000 0.000 0.278 157 L C -0.634 176.070 176.870 -0.276 0.000 1.106 157 L CA -0.258 54.468 54.840 -0.190 0.000 0.824 157 L CB 0.002 42.032 42.059 -0.048 0.000 1.142 157 L HN 0.098 nan 8.230 nan 0.000 0.443 158 Y N 5.111 125.419 120.300 0.013 0.000 2.534 158 Y HA 0.587 5.137 4.550 -0.000 0.000 0.345 158 Y C -0.135 175.547 175.900 -0.364 0.000 1.031 158 Y CA -0.692 57.231 58.100 -0.295 0.000 1.022 158 Y CB 1.974 40.070 38.460 -0.607 0.000 1.292 158 Y HN 0.592 nan 8.280 nan 0.000 0.459 159 M N 3.751 123.146 119.600 -0.342 0.000 2.183 159 M HA 0.392 4.872 4.480 0.000 0.000 0.277 159 M C -2.184 174.083 176.300 -0.056 0.000 0.995 159 M CA -0.245 55.029 55.300 -0.043 0.000 0.969 159 M CB 1.575 34.218 32.600 0.071 0.000 1.659 159 M HN 0.712 nan 8.290 nan 0.000 0.462 160 W N 2.706 124.123 121.300 0.196 0.000 2.497 160 W HA 0.298 4.958 4.660 -0.000 0.000 0.359 160 W C 0.477 177.112 176.519 0.194 0.000 1.131 160 W CA -0.336 57.109 57.345 0.168 0.000 1.280 160 W CB 1.072 30.605 29.460 0.123 0.000 1.319 160 W HN 0.684 nan 8.180 nan 0.000 0.626 161 D N -0.885 119.760 120.400 0.408 0.000 2.340 161 D HA -0.015 4.625 4.640 0.000 0.000 0.217 161 D C 0.433 176.895 176.300 0.270 0.000 1.081 161 D CA 0.071 54.264 54.000 0.322 0.000 0.842 161 D CB -0.079 40.866 40.800 0.242 0.000 0.934 161 D HN 0.115 nan 8.370 nan 0.000 0.511 162 S N -1.206 114.643 115.700 0.248 0.000 2.715 162 S HA 0.620 5.090 4.470 0.000 0.000 0.307 162 S C -0.356 174.273 174.600 0.048 0.000 1.119 162 S CA -0.917 57.354 58.200 0.117 0.000 0.937 162 S CB 1.869 65.110 63.200 0.068 0.000 1.150 162 S HN -0.098 nan 8.310 nan 0.000 0.521 163 V N 2.309 122.198 119.914 -0.041 0.000 2.334 163 V HA 0.300 4.420 4.120 0.000 0.000 0.267 163 V C -0.432 175.566 176.094 -0.160 0.000 1.040 163 V CA -0.558 61.677 62.300 -0.108 0.000 0.866 163 V CB 0.190 31.935 31.823 -0.130 0.000 1.019 163 V HN 0.693 nan 8.190 nan 0.000 0.468 164 L N 9.769 130.843 121.223 -0.249 0.000 2.456 164 L HA 0.304 4.644 4.340 0.000 0.000 0.272 164 L C -1.529 175.165 176.870 -0.292 0.000 1.189 164 L CA -0.611 54.018 54.840 -0.352 0.000 0.846 164 L CB 0.288 41.999 42.059 -0.579 0.000 1.111 164 L HN 0.444 nan 8.230 nan 0.000 0.475 165 P HA 0.262 nan 4.420 nan 0.000 0.278 165 P C -2.386 174.735 177.300 -0.297 0.000 1.258 165 P CA -1.701 61.275 63.100 -0.206 0.000 0.811 165 P CB 0.477 32.085 31.700 -0.154 0.000 1.063 166 P HA -0.248 nan 4.420 nan 0.000 0.217 166 P C 1.211 178.299 177.300 -0.354 0.000 1.158 166 P CA 1.892 64.764 63.100 -0.379 0.000 0.887 166 P CB -0.053 31.605 31.700 -0.071 0.000 0.792 167 E N -0.854 119.218 120.200 -0.214 0.000 2.058 167 E HA -0.190 4.160 4.350 0.000 0.000 0.194 167 E C 1.752 178.224 176.600 -0.213 0.000 0.997 167 E CA 1.314 57.612 56.400 -0.170 0.000 0.801 167 E CB -1.262 28.366 29.700 -0.120 0.000 0.746 167 E HN 0.298 nan 8.360 nan 0.000 0.450 168 N N 0.206 118.746 118.700 -0.267 0.000 2.309 168 N HA -0.074 4.666 4.740 0.000 0.000 0.182 168 N C 1.505 176.797 175.510 -0.362 0.000 1.018 168 N CA 0.679 53.543 53.050 -0.309 0.000 0.876 168 N CB -0.034 38.226 38.487 -0.379 0.000 0.972 168 N HN 0.157 nan 8.380 nan 0.000 0.434 169 I N 0.840 121.139 120.570 -0.452 0.000 2.193 169 I HA -0.144 4.026 4.170 0.000 0.000 0.240 169 I C 2.125 178.094 176.117 -0.248 0.000 1.084 169 I CA 0.751 61.762 61.300 -0.482 0.000 1.365 169 I CB -0.997 36.409 38.000 -0.990 0.000 1.064 169 I HN 0.074 nan 8.210 nan 0.000 0.410 170 L N 0.233 121.305 121.223 -0.252 0.000 2.127 170 L HA -0.210 4.130 4.340 0.000 0.000 0.211 170 L C 2.667 179.529 176.870 -0.014 0.000 1.089 170 L CA 1.050 55.860 54.840 -0.050 0.000 0.757 170 L CB -0.529 41.501 42.059 -0.048 0.000 0.899 170 L HN 0.172 nan 8.230 nan 0.000 0.434 171 S N -0.330 115.318 115.700 -0.086 0.000 2.356 171 S HA -0.167 4.303 4.470 0.000 0.000 0.223 171 S C 2.230 176.782 174.600 -0.080 0.000 1.032 171 S CA 1.186 59.337 58.200 -0.082 0.000 1.005 171 S CB -0.295 62.847 63.200 -0.097 0.000 0.867 171 S HN 0.511 nan 8.310 nan 0.000 0.449 172 A N 0.541 123.325 122.820 -0.061 0.000 1.908 172 A HA -0.169 4.151 4.320 0.000 0.000 0.218 172 A C 1.987 179.524 177.584 -0.077 0.000 1.181 172 A CA 1.829 53.865 52.037 -0.001 0.000 0.627 172 A CB -0.984 18.095 19.000 0.130 0.000 0.818 172 A HN 0.614 nan 8.150 nan 0.000 0.445 173 Y N 0.542 120.657 120.300 -0.307 0.000 2.242 173 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 173 Y C 2.146 177.809 175.900 -0.395 0.000 1.137 173 Y CA 2.117 59.779 58.100 -0.729 0.000 1.181 173 Y CB -0.420 37.815 38.460 -0.375 0.000 0.989 173 Y HN 0.448 nan 8.280 nan 0.000 0.527 174 Q N -0.555 119.033 119.800 -0.354 0.000 2.444 174 Q HA 0.179 4.519 4.340 0.000 0.000 0.206 174 Q C 1.339 177.191 176.000 -0.247 0.000 0.948 174 Q CA 0.624 56.219 55.803 -0.345 0.000 0.946 174 Q CB 0.192 28.825 28.738 -0.175 0.000 1.027 174 Q HN 0.686 nan 8.270 nan 0.000 0.513 175 G N 0.863 109.538 108.800 -0.209 0.000 2.159 175 G HA2 -0.235 3.725 3.960 0.000 0.000 0.227 175 G HA3 -0.235 3.725 3.960 0.000 0.000 0.227 175 G C 0.397 175.252 174.900 -0.075 0.000 0.986 175 G CA 0.340 45.364 45.100 -0.127 0.000 0.651 175 G HN 0.360 nan 8.290 nan 0.000 0.523 176 T N -0.274 114.232 114.554 -0.080 0.000 3.514 176 T HA 0.626 4.976 4.350 0.000 0.000 0.259 176 T C -1.946 172.715 174.700 -0.064 0.000 1.466 176 T CA -0.991 61.076 62.100 -0.055 0.000 1.562 176 T CB 2.341 71.181 68.868 -0.047 0.000 0.924 176 T HN 0.309 nan 8.240 nan 0.000 0.678 177 P HA 0.305 nan 4.420 nan 0.000 0.272 177 P C -0.168 177.128 177.300 -0.006 0.000 1.223 177 P CA -0.639 62.400 63.100 -0.103 0.000 0.784 177 P CB 0.998 32.460 31.700 -0.397 0.000 0.923 178 L N 3.816 125.114 121.223 0.124 0.000 2.436 178 L HA 0.307 4.647 4.340 0.000 0.000 0.265 178 L C -1.933 175.167 176.870 0.384 0.000 1.168 178 L CA -1.535 53.428 54.840 0.205 0.000 0.815 178 L CB -0.789 41.352 42.059 0.137 0.000 1.109 178 L HN 0.311 nan 8.230 nan 0.000 0.462 179 P HA 0.171 nan 4.420 nan 0.000 0.267 179 P C -1.155 176.292 177.300 0.244 0.000 1.209 179 P CA -0.138 63.100 63.100 0.230 0.000 0.763 179 P CB 0.684 32.485 31.700 0.168 0.000 0.816 180 A N 3.415 126.206 122.820 -0.047 0.000 2.302 180 A HA 0.340 4.660 4.320 0.000 0.000 0.285 180 A C 0.915 178.414 177.584 -0.142 0.000 1.105 180 A CA -0.359 51.355 52.037 -0.538 0.000 0.816 180 A CB 0.189 18.669 19.000 -0.866 0.000 1.067 180 A HN 0.650 nan 8.150 nan 0.000 0.489 181 N N 0.579 119.234 118.700 -0.075 0.000 2.227 181 N HA 0.096 4.836 4.740 0.000 0.000 0.196 181 N C 0.576 176.105 175.510 0.032 0.000 1.142 181 N CA 0.520 53.589 53.050 0.030 0.000 0.887 181 N CB 0.007 38.558 38.487 0.107 0.000 1.022 181 N HN 0.522 nan 8.380 nan 0.000 0.500 182 I N -1.067 119.515 120.570 0.019 0.000 3.172 182 I HA 0.224 4.394 4.170 0.000 0.000 0.278 182 I C -0.520 175.622 176.117 0.041 0.000 1.174 182 I CA 0.276 61.613 61.300 0.061 0.000 1.445 182 I CB 0.391 38.462 38.000 0.118 0.000 1.175 182 I HN 0.003 nan 8.210 nan 0.000 0.447 183 L N 0.852 122.069 121.223 -0.011 0.000 2.543 183 L HA 0.445 4.785 4.340 0.000 0.000 0.265 183 L C -1.409 175.412 176.870 -0.081 0.000 0.945 183 L CA -0.246 54.597 54.840 0.005 0.000 0.869 183 L CB 1.788 43.899 42.059 0.087 0.000 1.294 183 L HN -0.084 nan 8.230 nan 0.000 0.405 184 D N 2.114 122.473 120.400 -0.069 0.000 2.757 184 D HA 0.102 4.742 4.640 0.000 0.000 0.249 184 D C 0.271 176.490 176.300 -0.136 0.000 1.168 184 D CA -0.402 53.526 54.000 -0.119 0.000 0.870 184 D CB 1.548 42.351 40.800 0.004 0.000 1.411 184 D HN 0.640 nan 8.370 nan 0.000 0.525 185 W N 3.299 124.178 121.300 -0.702 0.000 2.392 185 W HA -0.130 4.530 4.660 0.000 0.000 0.279 185 W C 0.976 177.390 176.519 -0.175 0.000 1.225 185 W CA 0.722 57.786 57.345 -0.467 0.000 1.233 185 W CB 0.515 29.573 29.460 -0.669 0.000 1.122 185 W HN 0.568 nan 8.180 nan 0.000 0.561 186 Q N -0.493 119.321 119.800 0.023 0.000 2.415 186 Q HA 0.154 4.494 4.340 0.000 0.000 0.206 186 Q C 0.377 176.407 176.000 0.050 0.000 0.946 186 Q CA 0.391 56.224 55.803 0.050 0.000 0.951 186 Q CB 0.360 29.198 28.738 0.167 0.000 1.026 186 Q HN 0.114 nan 8.270 nan 0.000 0.510 187 A N 0.866 123.692 122.820 0.009 0.000 3.346 187 A HA 0.265 4.585 4.320 0.000 0.000 0.222 187 A C -1.184 176.373 177.584 -0.045 0.000 1.138 187 A CA -0.589 51.481 52.037 0.055 0.000 1.074 187 A CB -0.039 18.953 19.000 -0.014 0.000 1.347 187 A HN 0.204 nan 8.150 nan 0.000 0.751 188 L N 0.650 121.855 121.223 -0.030 0.000 2.350 188 L HA 0.580 4.920 4.340 0.000 0.000 0.275 188 L C -0.027 176.905 176.870 0.103 0.000 1.099 188 L CA -0.039 54.816 54.840 0.024 0.000 0.808 188 L CB 1.007 43.036 42.059 -0.050 0.000 1.149 188 L HN 0.415 nan 8.230 nan 0.000 0.442 189 N N 3.270 122.024 118.700 0.090 0.000 2.707 189 N HA 0.299 5.039 4.740 0.000 0.000 0.235 189 N C -1.419 174.142 175.510 0.085 0.000 1.028 189 N CA -0.314 52.746 53.050 0.017 0.000 0.906 189 N CB 0.200 38.675 38.487 -0.020 0.000 1.131 189 N HN 0.470 nan 8.380 nan 0.000 0.509 190 Y N -0.432 119.871 120.300 0.004 0.000 2.686 190 Y HA 0.757 5.307 4.550 -0.000 0.000 0.330 190 Y C -0.682 175.201 175.900 -0.029 0.000 1.082 190 Y CA -1.088 57.012 58.100 0.001 0.000 1.158 190 Y CB 1.305 39.802 38.460 0.062 0.000 1.333 190 Y HN 0.108 nan 8.280 nan 0.000 0.519 191 E N 1.629 121.914 120.200 0.142 0.000 2.528 191 E HA 0.324 4.674 4.350 0.000 0.000 0.277 191 E C -1.347 175.265 176.600 0.020 0.000 0.980 191 E CA -0.319 56.093 56.400 0.020 0.000 0.796 191 E CB 1.807 31.490 29.700 -0.028 0.000 1.427 191 E HN 0.581 nan 8.360 nan 0.000 0.394 192 I N 2.817 123.429 120.570 0.070 0.000 2.648 192 I HA 0.087 4.257 4.170 0.000 0.000 0.284 192 I C 0.310 176.346 176.117 -0.135 0.000 1.153 192 I CA 0.373 61.634 61.300 -0.065 0.000 1.426 192 I CB 0.272 38.280 38.000 0.013 0.000 1.381 192 I HN 0.211 nan 8.210 nan 0.000 0.571 193 R N 4.991 125.328 120.500 -0.271 0.000 2.507 193 R HA 0.536 4.876 4.340 0.000 0.000 0.298 193 R C -0.097 176.073 176.300 -0.216 0.000 1.087 193 R CA -0.288 55.632 56.100 -0.300 0.000 0.917 193 R CB 1.500 31.443 30.300 -0.594 0.000 1.173 193 R HN 0.977 nan 8.270 nan 0.000 0.472 194 G N 2.022 110.790 108.800 -0.052 0.000 2.472 194 G HA2 -0.296 3.664 3.960 0.000 0.000 0.205 194 G HA3 -0.296 3.664 3.960 0.000 0.000 0.205 194 G C -1.523 173.442 174.900 0.110 0.000 1.270 194 G CA -0.676 44.453 45.100 0.049 0.000 0.974 194 G HN 0.419 nan 8.290 nan 0.000 0.542 195 Y N 1.367 121.663 120.300 -0.008 0.000 2.613 195 Y HA 0.546 5.096 4.550 0.000 0.000 0.354 195 Y C 0.436 176.305 175.900 -0.052 0.000 1.063 195 Y CA -0.935 57.155 58.100 -0.016 0.000 1.384 195 Y CB 0.308 38.774 38.460 0.009 0.000 1.199 195 Y HN 1.369 nan 8.280 nan 0.000 0.517 196 V N 7.684 127.610 119.914 0.020 0.000 2.610 196 V HA 0.513 4.633 4.120 0.000 0.000 0.298 196 V C -1.503 174.529 176.094 -0.102 0.000 1.067 196 V CA -0.789 61.358 62.300 -0.254 0.000 0.894 196 V CB 1.235 32.740 31.823 -0.530 0.000 1.015 196 V HN 0.405 nan 8.190 nan 0.000 0.432 197 I N 6.544 127.051 120.570 -0.105 0.000 2.488 197 I HA 0.519 4.689 4.170 0.000 0.000 0.299 197 I C 0.252 176.386 176.117 0.029 0.000 0.984 197 I CA -0.806 60.501 61.300 0.013 0.000 1.250 197 I CB 1.707 39.726 38.000 0.032 0.000 1.389 197 I HN 0.564 nan 8.210 nan 0.000 0.488 198 I N 5.304 125.902 120.570 0.046 0.000 2.354 198 I HA 0.340 4.510 4.170 0.000 0.000 0.292 198 I C 0.127 176.248 176.117 0.008 0.000 0.989 198 I CA -0.574 60.731 61.300 0.007 0.000 1.188 198 I CB 1.102 39.078 38.000 -0.039 0.000 1.342 198 I HN 0.405 nan 8.210 nan 0.000 0.457 199 K N 6.773 127.180 120.400 0.012 0.000 2.466 199 K HA 0.590 4.910 4.320 0.000 0.000 0.260 199 K C -2.742 173.867 176.600 0.015 0.000 1.011 199 K CA -1.724 54.580 56.287 0.027 0.000 0.871 199 K CB 2.308 34.844 32.500 0.061 0.000 1.404 199 K HN 0.189 nan 8.250 nan 0.000 0.450 200 P HA 0.148 nan 4.420 nan 0.000 0.277 200 P C -0.356 176.919 177.300 -0.041 0.000 1.240 200 P CA -0.651 62.440 63.100 -0.015 0.000 0.798 200 P CB 0.630 32.324 31.700 -0.012 0.000 0.979 201 L N 4.148 125.300 121.223 -0.119 0.000 2.433 201 L HA 0.044 4.384 4.340 0.000 0.000 0.284 201 L C 1.073 177.771 176.870 -0.287 0.000 1.120 201 L CA 0.246 54.894 54.840 -0.320 0.000 0.879 201 L CB -0.340 41.479 42.059 -0.400 0.000 1.232 201 L HN 0.226 nan 8.230 nan 0.000 0.454 202 V N 2.961 122.751 119.914 -0.206 0.000 3.471 202 V HA 0.065 4.185 4.120 0.000 0.000 0.258 202 V C 1.065 177.181 176.094 0.037 0.000 1.192 202 V CA 0.308 62.587 62.300 -0.035 0.000 1.116 202 V CB -0.530 31.351 31.823 0.098 0.000 0.792 202 V HN 0.880 nan 8.190 nan 0.000 0.459 203 W N 0.079 121.416 121.300 0.062 0.000 3.305 203 W HA 0.713 5.373 4.660 0.000 0.000 0.392 203 W C -0.304 176.189 176.519 -0.043 0.000 1.121 203 W CA -0.458 56.890 57.345 0.005 0.000 1.909 203 W CB -0.650 28.794 29.460 -0.026 0.000 1.065 203 W HN 0.101 nan 8.180 nan 0.000 0.714 204 V N 0.000 119.865 119.914 -0.082 0.000 2.409 204 V HA 0.000 4.120 4.120 0.000 0.000 0.244 204 V CA 0.000 62.251 62.300 -0.082 0.000 1.235 204 V CB 0.000 31.682 31.823 -0.236 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556