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 2a3w_1_D 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 0.000 175.296 175.328 -0.053 0.000 0.993 1 H CA 0.000 55.991 56.048 -0.095 0.000 1.023 1 H CB 0.000 29.680 29.762 -0.137 0.000 1.292 2 T N 4.352 118.896 114.554 -0.017 0.000 4.054 2 T HA 0.012 4.371 4.350 0.015 0.000 0.353 2 T C -1.329 173.334 174.700 -0.062 0.000 0.979 2 T CA -0.663 61.443 62.100 0.009 0.000 1.047 2 T CB 1.587 70.535 68.868 0.134 0.000 1.121 2 T HN 0.665 nan 8.240 nan 0.000 0.469 3 D N 3.299 123.648 120.400 -0.086 0.000 2.338 3 D HA 0.187 4.836 4.640 0.015 0.000 0.255 3 D C 0.347 176.527 176.300 -0.200 0.000 1.237 3 D CA -0.546 53.384 54.000 -0.116 0.000 0.883 3 D CB 0.866 41.630 40.800 -0.060 0.000 1.087 3 D HN 0.197 nan 8.370 nan 0.000 0.485 4 L N 2.838 123.819 121.223 -0.404 0.000 2.741 4 L HA 0.162 4.512 4.340 0.015 0.000 0.237 4 L C 0.502 177.223 176.870 -0.250 0.000 1.178 4 L CA 0.018 54.496 54.840 -0.603 0.000 0.973 4 L CB -0.864 40.289 42.059 -1.510 0.000 1.255 4 L HN 0.222 nan 8.230 nan 0.000 0.498 5 S N 0.452 116.129 115.700 -0.038 0.000 2.593 5 S HA 0.269 4.748 4.470 0.015 0.000 0.300 5 S C 1.413 176.060 174.600 0.078 0.000 1.267 5 S CA 0.751 59.025 58.200 0.123 0.000 1.065 5 S CB 0.037 63.286 63.200 0.082 0.000 0.807 5 S HN 0.697 nan 8.310 nan 0.000 0.499 6 G N 2.529 111.390 108.800 0.101 0.000 2.168 6 G HA2 -0.266 3.703 3.960 0.015 0.000 0.257 6 G HA3 -0.266 3.703 3.960 0.015 0.000 0.257 6 G C -0.162 174.744 174.900 0.011 0.000 0.997 6 G CA 0.624 45.738 45.100 0.024 0.000 0.708 6 G HN 0.620 nan 8.290 nan 0.000 0.520 7 K N -1.124 119.326 120.400 0.084 0.000 2.482 7 K HA 0.767 5.097 4.320 0.015 0.000 0.257 7 K C -0.118 176.579 176.600 0.162 0.000 0.969 7 K CA -0.529 55.785 56.287 0.046 0.000 0.842 7 K CB 3.113 35.577 32.500 -0.059 0.000 1.359 7 K HN 0.623 nan 8.250 nan 0.000 0.441 8 V N -1.751 118.217 119.914 0.090 0.000 3.040 8 V HA 0.607 4.736 4.120 0.015 0.000 0.312 8 V C -1.023 175.110 176.094 0.066 0.000 1.115 8 V CA -1.063 61.346 62.300 0.181 0.000 0.998 8 V CB 1.206 33.190 31.823 0.268 0.000 1.042 8 V HN 0.492 nan 8.190 nan 0.000 0.433 9 F N 1.735 121.836 119.950 0.252 0.000 2.445 9 F HA 0.601 5.137 4.527 0.015 0.000 0.359 9 F C 0.422 176.185 175.800 -0.061 0.000 1.101 9 F CA -0.628 57.347 58.000 -0.040 0.000 1.177 9 F CB 1.391 40.339 39.000 -0.088 0.000 1.110 9 F HN 0.330 nan 8.300 nan 0.000 0.522 10 V N 5.433 125.334 119.914 -0.022 0.000 2.370 10 V HA 0.245 4.374 4.120 0.015 0.000 0.279 10 V C -0.446 175.445 176.094 -0.337 0.000 1.029 10 V CA -0.745 61.527 62.300 -0.046 0.000 0.870 10 V CB 0.617 32.420 31.823 -0.032 0.000 0.984 10 V HN 0.407 nan 8.190 nan 0.000 0.451 11 F N 6.523 126.473 119.950 0.001 0.000 2.329 11 F HA 0.403 4.939 4.527 0.015 0.000 0.362 11 F C -1.670 174.010 175.800 -0.200 0.000 1.113 11 F CA -2.295 55.644 58.000 -0.101 0.000 1.212 11 F CB 1.061 40.067 39.000 0.009 0.000 1.509 11 F HN 0.397 nan 8.300 nan 0.000 0.546 12 P HA 0.001 nan 4.420 nan 0.000 0.241 12 P C -0.489 176.773 177.300 -0.063 0.000 1.191 12 P CA 0.553 63.541 63.100 -0.186 0.000 0.771 12 P CB 0.290 31.768 31.700 -0.371 0.000 0.929 13 R N -1.797 118.697 120.500 -0.010 0.000 2.739 13 R HA 0.481 4.830 4.340 0.015 0.000 0.271 13 R C -0.917 175.395 176.300 0.020 0.000 1.010 13 R CA -0.981 55.145 56.100 0.043 0.000 0.897 13 R CB 0.950 31.346 30.300 0.159 0.000 1.236 13 R HN -0.258 nan 8.270 nan 0.000 0.466 14 E N 1.465 121.665 120.200 -0.000 0.000 2.344 14 E HA 0.249 4.609 4.350 0.015 0.000 0.270 14 E C -0.958 175.662 176.600 0.032 0.000 1.021 14 E CA 0.029 56.425 56.400 -0.006 0.000 0.887 14 E CB 0.774 30.463 29.700 -0.018 0.000 0.997 14 E HN 0.660 nan 8.360 nan 0.000 0.429 15 S N 1.966 117.686 115.700 0.034 0.000 2.643 15 S HA 0.216 4.695 4.470 0.015 0.000 0.270 15 S C -0.569 174.058 174.600 0.046 0.000 1.166 15 S CA -0.783 57.449 58.200 0.054 0.000 0.815 15 S CB 1.560 64.812 63.200 0.087 0.000 1.139 15 S HN 0.324 nan 8.310 nan 0.000 0.472 16 V N 0.758 120.715 119.914 0.070 0.000 3.427 16 V HA 0.361 4.490 4.120 0.015 0.000 0.305 16 V C 1.135 177.319 176.094 0.150 0.000 1.412 16 V CA 1.276 63.636 62.300 0.100 0.000 1.086 16 V CB 0.057 31.947 31.823 0.112 0.000 0.964 16 V HN 1.089 nan 8.190 nan 0.000 0.439 17 T N -1.307 113.319 114.554 0.119 0.000 3.010 17 T HA 0.185 4.545 4.350 0.015 0.000 0.252 17 T C 0.273 175.109 174.700 0.226 0.000 0.963 17 T CA -0.037 62.178 62.100 0.193 0.000 0.952 17 T CB 0.059 69.027 68.868 0.165 0.000 1.182 17 T HN 0.394 nan 8.240 nan 0.000 0.495 18 D N 3.591 124.082 120.400 0.152 0.000 2.371 18 D HA 0.287 4.936 4.640 0.015 0.000 0.256 18 D C 0.059 176.477 176.300 0.196 0.000 1.193 18 D CA 0.414 54.518 54.000 0.173 0.000 0.881 18 D CB 0.386 41.300 40.800 0.189 0.000 1.143 18 D HN 0.676 nan 8.370 nan 0.000 0.473 19 H N -1.462 117.610 119.070 0.004 0.000 2.967 19 H HA 0.492 5.057 4.556 0.015 0.000 0.318 19 H C -1.776 173.547 175.328 -0.008 0.000 1.375 19 H CA -0.949 55.088 56.048 -0.019 0.000 1.132 19 H CB 0.331 29.896 29.762 -0.328 0.000 1.848 19 H HN 0.037 nan 8.280 nan 0.000 0.524 20 V N 2.317 122.215 119.914 -0.027 0.000 2.487 20 V HA 0.222 4.352 4.120 0.015 0.000 0.298 20 V C -0.279 175.773 176.094 -0.070 0.000 1.028 20 V CA -0.981 61.187 62.300 -0.221 0.000 0.860 20 V CB 1.418 32.924 31.823 -0.528 0.000 0.991 20 V HN 0.641 nan 8.190 nan 0.000 0.427 21 N N 4.040 122.709 118.700 -0.051 0.000 2.488 21 N HA 0.427 5.176 4.740 0.015 0.000 0.274 21 N C -0.876 174.640 175.510 0.009 0.000 1.111 21 N CA -0.446 52.604 53.050 0.000 0.000 0.974 21 N CB 1.722 40.209 38.487 -0.001 0.000 1.089 21 N HN 0.343 nan 8.380 nan 0.000 0.465 22 L N 3.278 124.500 121.223 -0.002 0.000 2.287 22 L HA 0.498 4.847 4.340 0.015 0.000 0.287 22 L C 0.023 176.896 176.870 0.006 0.000 1.022 22 L CA -0.427 54.444 54.840 0.052 0.000 0.814 22 L CB 0.788 42.899 42.059 0.087 0.000 1.217 22 L HN 0.395 nan 8.230 nan 0.000 0.420 23 I N 2.425 122.997 120.570 0.003 0.000 2.336 23 I HA 0.498 4.677 4.170 0.015 0.000 0.292 23 I C 0.323 176.437 176.117 -0.006 0.000 0.991 23 I CA -0.190 61.089 61.300 -0.036 0.000 1.227 23 I CB 1.697 39.644 38.000 -0.089 0.000 1.366 23 I HN 0.519 nan 8.210 nan 0.000 0.466 24 T N 6.101 120.659 114.554 0.007 0.000 2.952 24 T HA 0.483 4.843 4.350 0.015 0.000 0.305 24 T C -2.535 172.187 174.700 0.036 0.000 1.064 24 T CA -1.377 60.747 62.100 0.041 0.000 1.008 24 T CB 1.757 70.675 68.868 0.084 0.000 1.078 24 T HN 0.445 nan 8.240 nan 0.000 0.459 25 P HA 0.276 nan 4.420 nan 0.000 0.218 25 P C -0.536 176.802 177.300 0.064 0.000 1.793 25 P CA -0.441 62.686 63.100 0.046 0.000 0.941 25 P CB -0.434 31.293 31.700 0.046 0.000 1.919 26 L N 0.585 121.853 121.223 0.074 0.000 2.283 26 L HA 0.217 4.566 4.340 0.015 0.000 0.287 26 L C 0.964 177.888 176.870 0.090 0.000 1.073 26 L CA 0.504 55.403 54.840 0.100 0.000 0.822 26 L CB 0.264 42.406 42.059 0.139 0.000 1.186 26 L HN 0.000 nan 8.230 nan 0.000 0.436 27 E N 2.645 122.896 120.200 0.085 0.000 2.465 27 E HA 0.125 4.484 4.350 0.015 0.000 0.209 27 E C -0.052 176.596 176.600 0.081 0.000 0.951 27 E CA -0.053 56.390 56.400 0.071 0.000 0.997 27 E CB 0.592 30.324 29.700 0.054 0.000 1.025 27 E HN 0.451 nan 8.360 nan 0.000 0.500 28 K N 2.336 122.796 120.400 0.101 0.000 2.227 28 K HA 0.236 4.565 4.320 0.015 0.000 0.280 28 K C -2.644 174.048 176.600 0.153 0.000 1.041 28 K CA -2.342 54.014 56.287 0.116 0.000 0.905 28 K CB 0.956 33.526 32.500 0.117 0.000 1.068 28 K HN -0.198 nan 8.250 nan 0.000 0.470 29 P HA -0.023 nan 4.420 nan 0.000 0.265 29 P C -0.752 176.704 177.300 0.262 0.000 1.193 29 P CA 0.116 63.346 63.100 0.216 0.000 0.765 29 P CB 0.431 32.269 31.700 0.229 0.000 0.823 30 L N 3.547 124.911 121.223 0.234 0.000 2.319 30 L HA 0.132 4.481 4.340 0.015 0.000 0.280 30 L C 1.611 178.610 176.870 0.215 0.000 1.099 30 L CA 0.209 55.190 54.840 0.236 0.000 0.828 30 L CB 0.431 42.638 42.059 0.247 0.000 1.150 30 L HN 0.462 nan 8.230 nan 0.000 0.442 31 Q N 1.693 121.547 119.800 0.090 0.000 2.324 31 Q HA 0.155 4.504 4.340 0.015 0.000 0.207 31 Q C -0.248 175.723 176.000 -0.049 0.000 0.928 31 Q CA 0.573 56.294 55.803 -0.138 0.000 0.890 31 Q CB 0.620 29.188 28.738 -0.284 0.000 1.001 31 Q HN 0.623 nan 8.270 nan 0.000 0.517 32 N N -0.136 118.611 118.700 0.077 0.000 2.242 32 N HA 0.463 5.212 4.740 0.015 0.000 0.292 32 N C -1.257 174.418 175.510 0.275 0.000 1.125 32 N CA -0.380 52.701 53.050 0.052 0.000 0.783 32 N CB 2.191 40.645 38.487 -0.054 0.000 1.558 32 N HN 0.005 nan 8.380 nan 0.000 0.472 33 F N -1.781 118.255 119.950 0.143 0.000 2.693 33 F HA 0.669 5.205 4.527 0.015 0.000 0.309 33 F C -1.417 174.477 175.800 0.157 0.000 1.129 33 F CA -0.635 57.467 58.000 0.169 0.000 0.948 33 F CB 1.472 40.573 39.000 0.169 0.000 1.315 33 F HN 0.159 nan 8.300 nan 0.000 0.447 34 T N 3.424 118.232 114.554 0.422 0.000 2.881 34 T HA 0.651 5.011 4.350 0.015 0.000 0.290 34 T C -1.795 173.286 174.700 0.636 0.000 1.000 34 T CA -0.442 61.865 62.100 0.344 0.000 0.978 34 T CB 1.650 70.608 68.868 0.149 0.000 0.997 34 T HN 0.835 nan 8.240 nan 0.000 0.443 35 L N 3.125 124.632 121.223 0.472 0.000 2.356 35 L HA 0.792 5.141 4.340 0.015 0.000 0.277 35 L C -1.321 175.727 176.870 0.296 0.000 0.996 35 L CA -0.248 54.797 54.840 0.342 0.000 0.822 35 L CB 0.855 42.972 42.059 0.096 0.000 1.256 35 L HN 0.811 nan 8.230 nan 0.000 0.413 36 c N 5.068 123.890 118.600 0.370 0.000 2.563 36 c HA 0.917 5.497 4.570 0.015 0.000 0.314 36 c C -0.701 173.512 174.090 0.205 0.000 1.199 36 c CA -0.750 55.687 56.329 0.179 0.000 1.564 36 c CB 0.807 43.563 42.510 0.410 0.000 2.173 36 c HN 0.813 nan 8.230 nan 0.000 0.485 37 F N -0.415 119.464 119.950 -0.119 0.000 2.770 37 F HA 0.700 5.237 4.527 0.016 0.000 0.313 37 F C -1.046 174.685 175.800 -0.114 0.000 1.154 37 F CA -1.193 56.743 58.000 -0.107 0.000 0.923 37 F CB 0.946 39.901 39.000 -0.075 0.000 1.301 37 F HN 0.391 nan 8.300 nan 0.000 0.449 38 R N 1.229 121.880 120.500 0.251 0.000 2.460 38 R HA 0.899 5.248 4.340 0.015 0.000 0.303 38 R C -1.273 175.385 176.300 0.596 0.000 0.968 38 R CA -0.920 55.411 56.100 0.384 0.000 0.889 38 R CB 1.862 32.391 30.300 0.383 0.000 1.123 38 R HN 1.037 nan 8.270 nan 0.000 0.455 39 A N 2.623 125.780 122.820 0.561 0.000 2.475 39 A HA 0.539 4.868 4.320 0.015 0.000 0.301 39 A C -2.065 175.675 177.584 0.260 0.000 1.059 39 A CA -0.468 51.867 52.037 0.497 0.000 0.710 39 A CB 1.566 20.878 19.000 0.519 0.000 1.288 39 A HN 0.642 nan 8.150 nan 0.000 0.408 40 Y N 1.292 121.549 120.300 -0.071 0.000 2.301 40 Y HA 0.648 5.206 4.550 0.013 0.000 0.325 40 Y C -0.576 175.201 175.900 -0.204 0.000 1.103 40 Y CA -0.872 56.966 58.100 -0.438 0.000 1.182 40 Y CB 1.579 39.162 38.460 -1.461 0.000 1.139 40 Y HN 0.940 nan 8.280 nan 0.000 0.443 41 S N 3.429 119.031 115.700 -0.163 0.000 2.541 41 S HA 0.487 4.966 4.470 0.015 0.000 0.271 41 S C -0.980 173.462 174.600 -0.263 0.000 1.133 41 S CA -0.529 57.447 58.200 -0.374 0.000 0.876 41 S CB 1.044 63.967 63.200 -0.461 0.000 1.105 41 S HN 0.671 nan 8.310 nan 0.000 0.470 42 D N 2.927 123.138 120.400 -0.315 0.000 2.559 42 D HA 0.241 4.890 4.640 0.015 0.000 0.234 42 D C 0.141 176.504 176.300 0.105 0.000 1.226 42 D CA -0.290 53.610 54.000 -0.166 0.000 0.830 42 D CB -0.324 40.268 40.800 -0.346 0.000 1.028 42 D HN 0.390 nan 8.370 nan 0.000 0.492 43 L N 0.433 121.665 121.223 0.015 0.000 2.426 43 L HA 0.157 4.506 4.340 0.015 0.000 0.271 43 L C 1.203 178.204 176.870 0.218 0.000 1.169 43 L CA -0.074 54.795 54.840 0.048 0.000 0.836 43 L CB 1.275 43.233 42.059 -0.169 0.000 1.112 43 L HN 0.025 nan 8.230 nan 0.000 0.465 44 S N 0.860 116.612 115.700 0.086 0.000 2.499 44 S HA 0.077 4.556 4.470 0.015 0.000 0.225 44 S C 0.652 175.204 174.600 -0.081 0.000 1.050 44 S CA -0.221 57.909 58.200 -0.117 0.000 0.928 44 S CB 0.234 63.352 63.200 -0.137 0.000 0.803 44 S HN 0.660 nan 8.310 nan 0.000 0.506 45 R N 1.472 121.973 120.500 0.002 0.000 2.738 45 R HA 0.626 4.975 4.340 0.015 0.000 0.275 45 R C 0.181 176.482 176.300 0.001 0.000 1.121 45 R CA -0.133 55.966 56.100 -0.002 0.000 1.207 45 R CB 0.100 30.414 30.300 0.023 0.000 1.141 45 R HN 0.072 nan 8.270 nan 0.000 0.571 46 A N 0.899 123.673 122.820 -0.077 0.000 2.445 46 A HA 0.371 4.700 4.320 0.015 0.000 0.242 46 A C -0.841 176.636 177.584 -0.178 0.000 1.075 46 A CA -0.196 51.674 52.037 -0.278 0.000 0.777 46 A CB -0.243 18.634 19.000 -0.206 0.000 1.013 46 A HN 0.753 nan 8.150 nan 0.000 0.493 47 Y N -0.816 119.217 120.300 -0.446 0.000 2.592 47 Y HA 0.636 5.194 4.550 0.013 0.000 0.334 47 Y C -0.216 175.507 175.900 -0.295 0.000 1.136 47 Y CA -0.766 57.187 58.100 -0.244 0.000 1.042 47 Y CB 0.736 39.173 38.460 -0.039 0.000 1.325 47 Y HN 0.627 nan 8.280 nan 0.000 0.457 48 S N 1.959 117.777 115.700 0.197 0.000 2.513 48 S HA 0.340 4.819 4.470 0.015 0.000 0.276 48 S C 0.118 174.848 174.600 0.217 0.000 1.254 48 S CA -0.514 57.843 58.200 0.262 0.000 1.053 48 S CB 0.596 63.959 63.200 0.271 0.000 0.958 48 S HN 0.700 nan 8.310 nan 0.000 0.491 49 L N 4.067 125.410 121.223 0.200 0.000 2.221 49 L HA 0.524 4.873 4.340 0.015 0.000 0.202 49 L C 0.120 176.940 176.870 -0.083 0.000 1.074 49 L CA 1.140 55.998 54.840 0.030 0.000 0.795 49 L CB -0.638 41.582 42.059 0.268 0.000 0.960 49 L HN 0.810 nan 8.230 nan 0.000 0.458 50 F N -0.498 119.413 119.950 -0.065 0.000 2.787 50 F HA 0.405 4.941 4.527 0.015 0.000 0.340 50 F C -0.460 175.377 175.800 0.060 0.000 1.232 50 F CA -0.662 57.298 58.000 -0.066 0.000 1.051 50 F CB 1.416 40.383 39.000 -0.055 0.000 1.330 50 F HN -0.264 nan 8.300 nan 0.000 0.522 51 S N 6.191 121.726 115.700 -0.275 0.000 2.530 51 S HA 0.484 4.963 4.470 0.015 0.000 0.322 51 S C -1.921 172.576 174.600 -0.173 0.000 1.085 51 S CA -0.307 57.830 58.200 -0.105 0.000 1.096 51 S CB 0.519 63.688 63.200 -0.052 0.000 0.988 51 S HN 0.594 nan 8.310 nan 0.000 0.466 52 Y N 5.560 125.779 120.300 -0.135 0.000 2.363 52 Y HA 0.618 5.177 4.550 0.015 0.000 0.325 52 Y C -1.015 174.889 175.900 0.007 0.000 0.984 52 Y CA -0.971 57.078 58.100 -0.085 0.000 1.248 52 Y CB 0.694 39.182 38.460 0.048 0.000 1.116 52 Y HN 0.659 nan 8.280 nan 0.000 0.470 53 N N 2.380 121.111 118.700 0.052 0.000 2.335 53 N HA 0.602 5.351 4.740 0.015 0.000 0.304 53 N C -0.809 174.794 175.510 0.156 0.000 1.135 53 N CA -0.411 52.717 53.050 0.130 0.000 0.817 53 N CB 2.005 40.552 38.487 0.101 0.000 1.294 53 N HN 0.652 nan 8.380 nan 0.000 0.497 54 T N -2.141 112.522 114.554 0.182 0.000 2.926 54 T HA 0.391 4.750 4.350 0.015 0.000 0.289 54 T C -0.191 174.414 174.700 -0.158 0.000 1.054 54 T CA -0.812 61.331 62.100 0.072 0.000 1.015 54 T CB 1.182 70.080 68.868 0.049 0.000 1.167 54 T HN 0.250 nan 8.240 nan 0.000 0.526 55 Q N 0.484 119.894 119.800 -0.650 0.000 2.264 55 Q HA 0.390 4.739 4.340 0.015 0.000 0.296 55 Q C 1.448 177.313 176.000 -0.225 0.000 1.103 55 Q CA 1.881 57.312 55.803 -0.620 0.000 0.967 55 Q CB -0.733 27.611 28.738 -0.658 0.000 1.090 55 Q HN 1.462 nan 8.270 nan 0.000 0.379 56 G N 4.022 112.749 108.800 -0.121 0.000 2.162 56 G HA2 -0.258 3.711 3.960 0.015 0.000 0.260 56 G HA3 -0.258 3.711 3.960 0.015 0.000 0.260 56 G C -0.289 174.603 174.900 -0.012 0.000 0.976 56 G CA 0.158 45.228 45.100 -0.051 0.000 0.655 56 G HN 0.535 nan 8.290 nan 0.000 0.533 57 R N 0.608 121.111 120.500 0.004 0.000 2.422 57 R HA 0.390 4.739 4.340 0.015 0.000 0.307 57 R C -1.152 175.184 176.300 0.060 0.000 1.004 57 R CA -0.794 55.333 56.100 0.045 0.000 0.882 57 R CB 1.428 31.775 30.300 0.077 0.000 1.164 57 R HN 0.273 nan 8.270 nan 0.000 0.489 58 D N 1.643 122.065 120.400 0.037 0.000 2.313 58 D HA 0.078 4.727 4.640 0.015 0.000 0.247 58 D C 0.048 176.361 176.300 0.022 0.000 1.094 58 D CA 0.208 54.220 54.000 0.019 0.000 0.925 58 D CB 0.690 41.481 40.800 -0.015 0.000 1.188 58 D HN 0.329 nan 8.370 nan 0.000 0.430 59 N N 1.684 120.382 118.700 -0.004 0.000 2.714 59 N HA -0.230 4.519 4.740 0.015 0.000 0.252 59 N C 0.466 176.021 175.510 0.076 0.000 1.014 59 N CA 0.833 53.869 53.050 -0.023 0.000 0.735 59 N CB -0.893 37.493 38.487 -0.168 0.000 0.924 59 N HN 0.550 nan 8.380 nan 0.000 0.540 60 E N 0.048 120.333 120.200 0.140 0.000 2.072 60 E HA 0.025 4.384 4.350 0.015 0.000 0.191 60 E C 0.384 177.026 176.600 0.071 0.000 0.985 60 E CA 0.891 57.393 56.400 0.171 0.000 0.801 60 E CB 0.183 30.067 29.700 0.307 0.000 0.750 60 E HN 0.438 nan 8.360 nan 0.000 0.452 61 L N 0.312 121.582 121.223 0.077 0.000 2.528 61 L HA 0.529 4.878 4.340 0.015 0.000 0.267 61 L C -2.176 174.801 176.870 0.179 0.000 0.961 61 L CA -1.077 53.732 54.840 -0.052 0.000 0.866 61 L CB 1.581 43.292 42.059 -0.580 0.000 1.248 61 L HN 0.014 nan 8.230 nan 0.000 0.404 62 L N 5.824 127.198 121.223 0.251 0.000 2.505 62 L HA 0.765 5.114 4.340 0.015 0.000 0.266 62 L C -1.550 175.596 176.870 0.459 0.000 0.954 62 L CA -0.333 54.701 54.840 0.322 0.000 0.852 62 L CB 2.374 44.506 42.059 0.122 0.000 1.282 62 L HN 0.358 nan 8.230 nan 0.000 0.403 63 V N 5.448 125.665 119.914 0.506 0.000 2.333 63 V HA 0.402 4.531 4.120 0.015 0.000 0.274 63 V C -1.079 175.337 176.094 0.537 0.000 1.028 63 V CA -0.386 62.259 62.300 0.576 0.000 0.851 63 V CB 0.852 33.046 31.823 0.619 0.000 1.000 63 V HN 0.697 nan 8.190 nan 0.000 0.456 64 Y N 4.375 124.888 120.300 0.355 0.000 2.361 64 Y HA 0.579 5.139 4.550 0.017 0.000 0.337 64 Y C -0.099 175.827 175.900 0.044 0.000 0.965 64 Y CA -1.263 56.953 58.100 0.194 0.000 1.091 64 Y CB 1.862 40.471 38.460 0.248 0.000 1.182 64 Y HN 0.607 nan 8.280 nan 0.000 0.450 65 K N 5.051 125.127 120.400 -0.539 0.000 2.266 65 K HA 0.230 4.559 4.320 0.015 0.000 0.274 65 K C 0.488 176.595 176.600 -0.822 0.000 1.090 65 K CA -0.110 55.742 56.287 -0.725 0.000 0.925 65 K CB 0.669 32.581 32.500 -0.980 0.000 1.225 65 K HN 0.732 nan 8.250 nan 0.000 0.458 66 E N 4.094 124.018 120.200 -0.461 0.000 2.047 66 E HA -0.121 4.238 4.350 0.015 0.000 0.191 66 E C 0.166 176.592 176.600 -0.291 0.000 0.987 66 E CA 1.179 57.419 56.400 -0.266 0.000 0.799 66 E CB 0.004 29.665 29.700 -0.065 0.000 0.752 66 E HN 0.678 nan 8.360 nan 0.000 0.449 67 R N -1.401 118.898 120.500 -0.334 0.000 2.752 67 R HA 0.372 4.721 4.340 0.015 0.000 0.277 67 R C -0.811 175.286 176.300 -0.339 0.000 1.024 67 R CA -0.760 55.164 56.100 -0.293 0.000 0.866 67 R CB 0.766 30.944 30.300 -0.203 0.000 1.278 67 R HN -0.190 nan 8.270 nan 0.000 0.473 68 V N 1.448 121.174 119.914 -0.313 0.000 2.644 68 V HA 0.179 4.308 4.120 0.015 0.000 0.305 68 V C 1.515 177.481 176.094 -0.213 0.000 1.053 68 V CA 2.330 64.468 62.300 -0.271 0.000 1.186 68 V CB 0.562 32.202 31.823 -0.305 0.000 0.895 68 V HN 1.085 nan 8.190 nan 0.000 0.490 69 G N 3.967 112.655 108.800 -0.187 0.000 2.159 69 G HA2 -0.225 3.744 3.960 0.015 0.000 0.256 69 G HA3 -0.225 3.744 3.960 0.015 0.000 0.256 69 G C -0.013 174.795 174.900 -0.154 0.000 0.977 69 G CA 0.326 45.364 45.100 -0.103 0.000 0.652 69 G HN 0.718 nan 8.290 nan 0.000 0.531 70 E N -0.578 119.407 120.200 -0.358 0.000 2.244 70 E HA 0.557 4.916 4.350 0.015 0.000 0.260 70 E C -1.328 174.940 176.600 -0.553 0.000 0.884 70 E CA -0.717 55.493 56.400 -0.317 0.000 0.777 70 E CB 1.195 30.762 29.700 -0.222 0.000 1.197 70 E HN 0.263 nan 8.360 nan 0.000 0.416 71 Y N 0.775 120.871 120.300 -0.340 0.000 2.364 71 Y HA 0.393 4.950 4.550 0.012 0.000 0.340 71 Y C 0.073 175.748 175.900 -0.375 0.000 0.975 71 Y CA -0.605 57.182 58.100 -0.521 0.000 1.089 71 Y CB 2.156 39.934 38.460 -1.137 0.000 1.192 71 Y HN 0.272 nan 8.280 nan 0.000 0.454 72 S N 3.684 119.448 115.700 0.107 0.000 2.482 72 S HA 0.579 5.058 4.470 0.015 0.000 0.303 72 S C -1.441 173.499 174.600 0.566 0.000 1.091 72 S CA -0.623 57.751 58.200 0.289 0.000 1.057 72 S CB 1.330 64.674 63.200 0.240 0.000 1.031 72 S HN 0.507 nan 8.310 nan 0.000 0.485 73 L N 3.729 125.245 121.223 0.488 0.000 2.322 73 L HA 0.605 4.954 4.340 0.015 0.000 0.281 73 L C -1.879 175.065 176.870 0.123 0.000 1.014 73 L CA -0.359 54.701 54.840 0.367 0.000 0.815 73 L CB 0.605 42.774 42.059 0.183 0.000 1.247 73 L HN 0.590 nan 8.230 nan 0.000 0.421 74 Y N 5.757 126.132 120.300 0.124 0.000 2.331 74 Y HA 0.581 5.140 4.550 0.015 0.000 0.338 74 Y C -0.174 175.692 175.900 -0.057 0.000 0.992 74 Y CA -0.721 57.401 58.100 0.036 0.000 1.121 74 Y CB 1.418 39.898 38.460 0.033 0.000 1.184 74 Y HN 0.311 nan 8.280 nan 0.000 0.469 75 I N 2.641 123.178 120.570 -0.056 0.000 2.418 75 I HA 0.294 4.474 4.170 0.015 0.000 0.287 75 I C 0.789 176.744 176.117 -0.269 0.000 1.008 75 I CA -0.798 60.343 61.300 -0.264 0.000 1.104 75 I CB 1.112 38.676 38.000 -0.727 0.000 1.264 75 I HN 0.867 nan 8.210 nan 0.000 0.438 76 G N 6.325 115.022 108.800 -0.171 0.000 2.366 76 G HA2 -0.343 3.626 3.960 0.015 0.000 0.299 76 G HA3 -0.343 3.626 3.960 0.015 0.000 0.299 76 G C 0.985 175.765 174.900 -0.201 0.000 1.020 76 G CA 1.014 45.953 45.100 -0.270 0.000 1.026 76 G HN 0.858 nan 8.290 nan 0.000 0.512 77 R N -2.687 117.831 120.500 0.030 0.000 3.749 77 R HA -0.189 4.160 4.340 0.015 0.000 0.476 77 R C 0.893 177.376 176.300 0.305 0.000 0.814 77 R CA 1.875 58.077 56.100 0.169 0.000 1.494 77 R CB -1.646 28.723 30.300 0.116 0.000 2.164 77 R HN 0.801 nan 8.270 nan 0.000 0.473 78 H N 1.092 120.149 119.070 -0.022 0.000 2.505 78 H HA 0.378 4.943 4.556 0.015 0.000 0.351 78 H C 0.279 175.514 175.328 -0.154 0.000 1.151 78 H CA -0.215 55.789 56.048 -0.073 0.000 1.339 78 H CB 1.111 30.807 29.762 -0.110 0.000 1.483 78 H HN 0.140 nan 8.280 nan 0.000 0.558 79 K N 0.176 120.481 120.400 -0.159 0.000 2.435 79 K HA 0.582 4.911 4.320 0.015 0.000 0.251 79 K C -1.349 175.134 176.600 -0.196 0.000 0.954 79 K CA -0.926 55.110 56.287 -0.418 0.000 0.820 79 K CB 2.126 33.968 32.500 -1.096 0.000 1.292 79 K HN 0.366 nan 8.250 nan 0.000 0.436 80 V N -1.717 118.125 119.914 -0.121 0.000 3.001 80 V HA 0.738 4.867 4.120 0.015 0.000 0.314 80 V C -0.968 175.151 176.094 0.041 0.000 1.099 80 V CA -0.553 61.742 62.300 -0.008 0.000 0.989 80 V CB 1.823 33.689 31.823 0.071 0.000 1.040 80 V HN 0.903 nan 8.190 nan 0.000 0.434 81 T N 1.986 116.568 114.554 0.046 0.000 2.881 81 T HA 0.674 5.033 4.350 0.015 0.000 0.290 81 T C -0.472 174.257 174.700 0.047 0.000 1.000 81 T CA -0.378 61.750 62.100 0.047 0.000 0.978 81 T CB 1.656 70.521 68.868 -0.006 0.000 0.997 81 T HN 0.873 nan 8.240 nan 0.000 0.443 82 S N 1.916 117.632 115.700 0.027 0.000 2.542 82 S HA 0.573 5.052 4.470 0.015 0.000 0.293 82 S C -0.705 173.874 174.600 -0.034 0.000 1.089 82 S CA -0.946 57.260 58.200 0.010 0.000 0.961 82 S CB 1.487 64.735 63.200 0.079 0.000 1.062 82 S HN 0.512 nan 8.310 nan 0.000 0.483 83 K N 1.143 121.528 120.400 -0.024 0.000 2.156 83 K HA 0.811 5.140 4.320 0.015 0.000 0.250 83 K C -1.246 175.349 176.600 -0.009 0.000 0.955 83 K CA -0.767 55.507 56.287 -0.022 0.000 0.855 83 K CB 2.043 34.525 32.500 -0.031 0.000 1.101 83 K HN 0.305 nan 8.250 nan 0.000 0.434 84 V N 3.009 122.932 119.914 0.015 0.000 3.120 84 V HA 0.384 4.513 4.120 0.015 0.000 0.303 84 V C -1.391 174.718 176.094 0.027 0.000 1.238 84 V CA -0.903 61.408 62.300 0.020 0.000 1.008 84 V CB 1.993 33.840 31.823 0.040 0.000 1.064 84 V HN 0.636 nan 8.190 nan 0.000 0.434 85 I N 5.504 126.085 120.570 0.018 0.000 2.452 85 I HA 0.397 4.577 4.170 0.015 0.000 0.287 85 I C 0.152 176.299 176.117 0.051 0.000 1.079 85 I CA 0.376 61.692 61.300 0.026 0.000 1.387 85 I CB 0.526 38.536 38.000 0.017 0.000 1.404 85 I HN 0.767 nan 8.210 nan 0.000 0.522 86 E N 5.683 125.924 120.200 0.069 0.000 2.356 86 E HA 0.506 4.865 4.350 0.015 0.000 0.275 86 E C -1.426 175.243 176.600 0.116 0.000 0.904 86 E CA -1.235 55.226 56.400 0.102 0.000 0.757 86 E CB 1.721 31.509 29.700 0.146 0.000 1.232 86 E HN 0.301 nan 8.360 nan 0.000 0.442 87 K N 0.999 121.474 120.400 0.124 0.000 2.168 87 K HA 0.387 4.716 4.320 0.015 0.000 0.258 87 K C -1.155 175.578 176.600 0.221 0.000 1.010 87 K CA -0.306 56.064 56.287 0.138 0.000 0.929 87 K CB 0.564 33.122 32.500 0.095 0.000 0.998 87 K HN 0.455 nan 8.250 nan 0.000 0.479 88 F N 3.309 123.288 119.950 0.049 0.000 2.574 88 F HA 0.394 4.924 4.527 0.006 0.000 0.313 88 F C -2.300 173.527 175.800 0.046 0.000 1.130 88 F CA -2.027 56.004 58.000 0.052 0.000 0.936 88 F CB 1.037 40.057 39.000 0.033 0.000 1.219 88 F HN 0.420 nan 8.300 nan 0.000 0.445 89 P HA 0.777 nan 4.420 nan 0.000 0.279 89 P C -1.851 175.409 177.300 -0.067 0.000 1.252 89 P CA -0.559 62.161 63.100 -0.634 0.000 0.811 89 P CB 1.763 33.017 31.700 -0.743 0.000 1.035 90 A N 1.533 124.422 122.820 0.114 0.000 2.566 90 A HA 0.613 4.942 4.320 0.015 0.000 0.297 90 A C -3.037 174.599 177.584 0.086 0.000 1.059 90 A CA -1.302 50.792 52.037 0.096 0.000 0.691 90 A CB 0.714 19.766 19.000 0.087 0.000 1.282 90 A HN 0.348 nan 8.150 nan 0.000 0.401 91 P HA 0.326 nan 4.420 nan 0.000 0.267 91 P C -0.668 176.699 177.300 0.112 0.000 1.200 91 P CA 0.062 63.027 63.100 -0.224 0.000 0.772 91 P CB 0.844 32.410 31.700 -0.223 0.000 0.855 92 V N 2.851 122.900 119.914 0.225 0.000 2.888 92 V HA 0.333 4.462 4.120 0.015 0.000 0.309 92 V C -1.304 174.968 176.094 0.298 0.000 1.114 92 V CA -0.659 61.793 62.300 0.253 0.000 0.940 92 V CB 2.002 33.969 31.823 0.240 0.000 1.021 92 V HN 0.602 nan 8.190 nan 0.000 0.426 93 H N 6.361 125.532 119.070 0.168 0.000 2.504 93 H HA 0.575 5.139 4.556 0.014 0.000 0.322 93 H C -1.268 174.014 175.328 -0.076 0.000 1.055 93 H CA -0.359 55.757 56.048 0.113 0.000 1.231 93 H CB 1.444 31.392 29.762 0.311 0.000 1.417 93 H HN 0.583 nan 8.280 nan 0.000 0.472 94 I N 5.207 125.379 120.570 -0.665 0.000 2.406 94 I HA 0.201 4.380 4.170 0.015 0.000 0.290 94 I C -0.404 175.348 176.117 -0.609 0.000 0.999 94 I CA -0.501 60.440 61.300 -0.599 0.000 1.124 94 I CB 1.529 39.093 38.000 -0.726 0.000 1.289 94 I HN 0.456 nan 8.210 nan 0.000 0.441 95 c N 5.515 124.009 118.600 -0.177 0.000 2.455 95 c HA 0.736 5.315 4.570 0.015 0.000 0.320 95 c C -0.243 173.890 174.090 0.073 0.000 1.226 95 c CA -0.692 55.619 56.329 -0.031 0.000 1.569 95 c CB 1.780 44.305 42.510 0.025 0.000 2.200 95 c HN 0.576 nan 8.230 nan 0.000 0.491 96 V N 4.308 124.224 119.914 0.003 0.000 2.686 96 V HA 0.811 4.940 4.120 0.015 0.000 0.306 96 V C -0.277 175.735 176.094 -0.137 0.000 1.065 96 V CA 0.089 62.277 62.300 -0.186 0.000 0.894 96 V CB 2.205 33.713 31.823 -0.523 0.000 1.004 96 V HN 1.069 nan 8.190 nan 0.000 0.424 97 S N 5.404 120.977 115.700 -0.210 0.000 2.568 97 S HA 0.850 5.330 4.470 0.015 0.000 0.302 97 S C -1.294 173.062 174.600 -0.406 0.000 1.082 97 S CA -0.678 57.309 58.200 -0.356 0.000 1.009 97 S CB 1.945 65.032 63.200 -0.188 0.000 1.069 97 S HN 1.125 nan 8.310 nan 0.000 0.500 98 W N 1.140 121.915 121.300 -0.874 0.000 3.127 98 W HA 0.614 5.282 4.660 0.014 0.000 0.330 98 W C -1.614 174.676 176.519 -0.381 0.000 1.187 98 W CA -0.445 56.560 57.345 -0.568 0.000 1.198 98 W CB 1.495 30.638 29.460 -0.528 0.000 1.408 98 W HN 0.898 nan 8.180 nan 0.000 0.529 99 E N 3.671 123.161 120.200 -1.183 0.000 2.283 99 E HA 0.201 4.560 4.350 0.015 0.000 0.258 99 E C 0.087 175.867 176.600 -1.368 0.000 0.893 99 E CA -0.068 55.754 56.400 -0.963 0.000 0.798 99 E CB 2.237 31.619 29.700 -0.530 0.000 1.242 99 E HN 0.434 nan 8.360 nan 0.000 0.414 100 S N 2.642 117.538 115.700 -1.340 0.000 2.370 100 S HA -0.197 4.282 4.470 0.015 0.000 0.226 100 S C 1.812 176.115 174.600 -0.495 0.000 1.033 100 S CA 2.388 59.982 58.200 -1.010 0.000 1.011 100 S CB -0.133 62.695 63.200 -0.619 0.000 0.852 100 S HN 0.642 nan 8.310 nan 0.000 0.457 101 S N 0.881 116.344 115.700 -0.395 0.000 2.399 101 S HA -0.088 4.391 4.470 0.015 0.000 0.231 101 S C 1.943 176.436 174.600 -0.178 0.000 1.022 101 S CA 1.555 59.621 58.200 -0.223 0.000 0.983 101 S CB -0.655 62.436 63.200 -0.181 0.000 0.803 101 S HN 0.754 nan 8.310 nan 0.000 0.480 102 S N -0.554 115.003 115.700 -0.238 0.000 2.520 102 S HA 0.530 5.009 4.470 0.015 0.000 0.219 102 S C 1.677 176.186 174.600 -0.151 0.000 1.028 102 S CA 0.535 58.635 58.200 -0.166 0.000 0.921 102 S CB -0.142 62.960 63.200 -0.163 0.000 0.844 102 S HN 1.424 nan 8.310 nan 0.000 0.495 103 G N 1.552 110.193 108.800 -0.265 0.000 2.184 103 G HA2 -0.210 3.759 3.960 0.015 0.000 0.264 103 G HA3 -0.210 3.759 3.960 0.015 0.000 0.264 103 G C 0.037 174.884 174.900 -0.088 0.000 0.975 103 G CA 0.197 45.229 45.100 -0.113 0.000 0.642 103 G HN 0.498 nan 8.290 nan 0.000 0.536 104 I N 1.782 122.224 120.570 -0.213 0.000 2.533 104 I HA 0.473 4.652 4.170 0.015 0.000 0.284 104 I C 0.959 177.031 176.117 -0.075 0.000 1.109 104 I CA 0.037 61.273 61.300 -0.107 0.000 1.412 104 I CB 0.550 38.479 38.000 -0.118 0.000 1.396 104 I HN 0.429 nan 8.210 nan 0.000 0.543 105 A N 7.334 130.196 122.820 0.070 0.000 2.288 105 A HA 0.612 4.941 4.320 0.015 0.000 0.320 105 A C -0.156 177.406 177.584 -0.035 0.000 1.217 105 A CA -0.624 51.453 52.037 0.066 0.000 0.840 105 A CB 0.687 19.770 19.000 0.138 0.000 1.179 105 A HN 0.736 nan 8.150 nan 0.000 0.504 106 E N 1.577 121.721 120.200 -0.092 0.000 2.165 106 E HA 0.441 4.801 4.350 0.015 0.000 0.266 106 E C -1.686 174.849 176.600 -0.108 0.000 0.889 106 E CA -0.214 56.142 56.400 -0.072 0.000 0.756 106 E CB 1.747 31.497 29.700 0.084 0.000 1.131 106 E HN 0.551 nan 8.360 nan 0.000 0.411 107 F N 1.864 121.749 119.950 -0.109 0.000 2.404 107 F HA 0.393 4.931 4.527 0.018 0.000 0.339 107 F C -0.581 175.062 175.800 -0.263 0.000 1.105 107 F CA -0.347 57.597 58.000 -0.095 0.000 1.087 107 F CB 0.836 39.765 39.000 -0.119 0.000 1.143 107 F HN 0.396 nan 8.300 nan 0.000 0.491 108 W N 5.774 127.101 121.300 0.045 0.000 2.554 108 W HA 0.569 5.238 4.660 0.016 0.000 0.324 108 W C -1.346 175.095 176.519 -0.129 0.000 1.018 108 W CA -0.595 56.717 57.345 -0.055 0.000 1.243 108 W CB 1.110 30.530 29.460 -0.067 0.000 1.345 108 W HN 0.011 nan 8.180 nan 0.000 0.441 109 I N 4.951 125.512 120.570 -0.015 0.000 2.382 109 I HA 0.170 4.349 4.170 0.015 0.000 0.286 109 I C 0.136 176.173 176.117 -0.134 0.000 1.002 109 I CA -1.247 59.975 61.300 -0.131 0.000 1.135 109 I CB 1.023 38.894 38.000 -0.215 0.000 1.288 109 I HN 0.549 nan 8.210 nan 0.000 0.448 110 N N 5.051 123.640 118.700 -0.185 0.000 2.721 110 N HA -0.209 4.540 4.740 0.015 0.000 0.249 110 N C 1.121 176.025 175.510 -1.009 0.000 1.072 110 N CA 1.241 53.944 53.050 -0.579 0.000 0.710 110 N CB -1.142 37.224 38.487 -0.201 0.000 0.993 110 N HN 1.109 nan 8.380 nan 0.000 0.547 111 G N -2.237 106.185 108.800 -0.628 0.000 2.155 111 G HA2 -0.325 3.644 3.960 0.015 0.000 0.257 111 G HA3 -0.325 3.644 3.960 0.015 0.000 0.257 111 G C 0.107 175.055 174.900 0.081 0.000 0.983 111 G CA 0.808 45.750 45.100 -0.263 0.000 0.676 111 G HN 0.530 nan 8.290 nan 0.000 0.528 112 T N 3.233 117.801 114.554 0.022 0.000 2.758 112 T HA 0.562 4.921 4.350 0.015 0.000 0.285 112 T C -2.293 172.309 174.700 -0.164 0.000 0.981 112 T CA -0.933 61.157 62.100 -0.017 0.000 0.965 112 T CB 2.589 71.415 68.868 -0.069 0.000 0.927 112 T HN 0.143 nan 8.240 nan 0.000 0.448 113 P HA 0.239 nan 4.420 nan 0.000 0.276 113 P C -0.349 176.632 177.300 -0.531 0.000 1.243 113 P CA -0.354 62.117 63.100 -1.049 0.000 0.768 113 P CB 0.720 31.621 31.700 -1.332 0.000 0.856 114 L N 2.888 123.845 121.223 -0.443 0.000 2.454 114 L HA 0.306 4.656 4.340 0.015 0.000 0.256 114 L C 0.755 177.505 176.870 -0.201 0.000 1.136 114 L CA -1.363 53.344 54.840 -0.222 0.000 0.804 114 L CB 0.458 42.456 42.059 -0.102 0.000 1.181 114 L HN 0.112 nan 8.230 nan 0.000 0.469 115 V N 1.358 121.204 119.914 -0.113 0.000 2.557 115 V HA -0.063 4.067 4.120 0.015 0.000 0.301 115 V C 0.590 176.649 176.094 -0.059 0.000 1.026 115 V CA 0.041 62.290 62.300 -0.084 0.000 1.137 115 V CB -0.094 31.700 31.823 -0.049 0.000 0.917 115 V HN 0.606 nan 8.190 nan 0.000 0.484 116 K N 4.730 125.087 120.400 -0.071 0.000 2.382 116 K HA 0.290 4.619 4.320 0.015 0.000 0.275 116 K C -0.066 176.532 176.600 -0.004 0.000 1.009 116 K CA -0.215 56.045 56.287 -0.044 0.000 0.970 116 K CB 0.476 32.943 32.500 -0.056 0.000 0.934 116 K HN 0.524 nan 8.250 nan 0.000 0.479 117 K N 0.460 120.876 120.400 0.027 0.000 2.409 117 K HA 0.581 4.910 4.320 0.015 0.000 0.252 117 K C -0.372 176.265 176.600 0.063 0.000 1.036 117 K CA -0.994 55.320 56.287 0.045 0.000 0.871 117 K CB 2.146 34.688 32.500 0.069 0.000 1.374 117 K HN 0.774 nan 8.250 nan 0.000 0.459 118 G N 0.832 109.677 108.800 0.076 0.000 2.701 118 G HA2 0.694 4.663 3.960 0.015 0.000 0.300 118 G HA3 0.694 4.663 3.960 0.015 0.000 0.300 118 G C -1.264 173.724 174.900 0.147 0.000 1.410 118 G CA -0.710 44.455 45.100 0.109 0.000 1.014 118 G HN 0.509 nan 8.290 nan 0.000 0.509 119 L N -0.908 120.466 121.223 0.251 0.000 2.582 119 L HA 0.764 5.113 4.340 0.015 0.000 0.257 119 L C 0.289 177.386 176.870 0.377 0.000 0.974 119 L CA -1.357 53.637 54.840 0.256 0.000 0.851 119 L CB 1.958 44.123 42.059 0.177 0.000 1.424 119 L HN 0.627 nan 8.230 nan 0.000 0.412 120 R N 0.718 121.381 120.500 0.271 0.000 3.416 120 R HA -0.200 4.149 4.340 0.015 0.000 0.263 120 R C -0.065 176.504 176.300 0.449 0.000 1.053 120 R CA 1.076 57.324 56.100 0.247 0.000 0.705 120 R CB -1.313 28.993 30.300 0.009 0.000 1.124 120 R HN 0.936 nan 8.270 nan 0.000 0.444 121 Q N 0.304 120.274 119.800 0.284 0.000 2.263 121 Q HA 0.157 4.506 4.340 0.015 0.000 0.289 121 Q C 1.324 177.439 176.000 0.191 0.000 1.061 121 Q CA 1.499 57.404 55.803 0.170 0.000 0.927 121 Q CB 0.370 29.161 28.738 0.087 0.000 1.154 121 Q HN 0.484 nan 8.270 nan 0.000 0.378 122 G N 2.910 111.796 108.800 0.144 0.000 2.199 122 G HA2 -0.353 3.617 3.960 0.015 0.000 0.254 122 G HA3 -0.353 3.617 3.960 0.015 0.000 0.254 122 G C -0.427 174.680 174.900 0.345 0.000 0.982 122 G CA 0.229 45.439 45.100 0.184 0.000 0.632 122 G HN 0.718 nan 8.290 nan 0.000 0.529 123 Y N 0.720 121.192 120.300 0.285 0.000 2.304 123 Y HA 0.617 5.177 4.550 0.015 0.000 0.327 123 Y C -0.320 175.848 175.900 0.448 0.000 1.209 123 Y CA -1.116 57.212 58.100 0.380 0.000 1.299 123 Y CB 0.404 39.025 38.460 0.267 0.000 1.249 123 Y HN 0.016 nan 8.280 nan 0.000 0.519 124 F N 5.109 124.768 119.950 -0.486 0.000 2.444 124 F HA 0.365 4.901 4.527 0.016 0.000 0.342 124 F C -0.226 175.188 175.800 -0.643 0.000 1.121 124 F CA -1.236 56.583 58.000 -0.302 0.000 0.997 124 F CB 1.162 40.051 39.000 -0.184 0.000 1.130 124 F HN 0.372 nan 8.300 nan 0.000 0.454 125 V N 2.293 122.182 119.914 -0.042 0.000 2.572 125 V HA 0.293 4.422 4.120 0.015 0.000 0.291 125 V C 0.312 176.456 176.094 0.084 0.000 1.039 125 V CA -0.554 61.745 62.300 -0.002 0.000 1.055 125 V CB 0.545 32.356 31.823 -0.019 0.000 0.969 125 V HN 0.803 nan 8.190 nan 0.000 0.482 126 E N 3.854 124.129 120.200 0.126 0.000 2.404 126 E HA 0.468 4.827 4.350 0.015 0.000 0.261 126 E C 0.464 177.208 176.600 0.239 0.000 1.074 126 E CA 0.225 56.712 56.400 0.146 0.000 0.917 126 E CB 1.270 31.044 29.700 0.123 0.000 0.965 126 E HN 1.058 nan 8.360 nan 0.000 0.433 127 A N 2.148 125.064 122.820 0.160 0.000 2.450 127 A HA 0.182 4.511 4.320 0.015 0.000 0.281 127 A C -0.255 177.382 177.584 0.088 0.000 1.372 127 A CA -0.390 51.741 52.037 0.158 0.000 0.886 127 A CB 0.347 19.419 19.000 0.120 0.000 1.462 127 A HN 0.779 nan 8.150 nan 0.000 0.514 128 Q N -1.199 118.640 119.800 0.064 0.000 2.443 128 Q HA -0.130 4.219 4.340 0.015 0.000 0.337 128 Q C -2.265 173.773 176.000 0.064 0.000 1.401 128 Q CA 0.451 56.286 55.803 0.053 0.000 0.943 128 Q CB -1.763 27.002 28.738 0.045 0.000 1.177 128 Q HN 0.593 nan 8.270 nan 0.000 0.394 129 P HA 0.212 nan 4.420 nan 0.000 0.282 129 P C -0.458 176.717 177.300 -0.209 0.000 1.259 129 P CA -0.305 62.618 63.100 -0.293 0.000 0.826 129 P CB 1.035 32.048 31.700 -1.145 0.000 1.064 130 K N 2.252 122.501 120.400 -0.253 0.000 2.234 130 K HA 0.491 4.820 4.320 0.015 0.000 0.277 130 K C -0.147 176.263 176.600 -0.316 0.000 1.038 130 K CA -0.551 55.526 56.287 -0.349 0.000 0.888 130 K CB 0.930 33.114 32.500 -0.527 0.000 1.091 130 K HN 0.497 nan 8.250 nan 0.000 0.467 131 I N 3.243 123.648 120.570 -0.275 0.000 2.389 131 I HA 0.267 4.446 4.170 0.015 0.000 0.288 131 I C -0.234 175.734 176.117 -0.248 0.000 0.999 131 I CA -1.151 59.955 61.300 -0.323 0.000 1.129 131 I CB 1.878 39.709 38.000 -0.280 0.000 1.288 131 I HN 0.223 nan 8.210 nan 0.000 0.444 132 V N 6.945 126.689 119.914 -0.283 0.000 2.789 132 V HA 0.616 4.746 4.120 0.015 0.000 0.311 132 V C -1.617 174.334 176.094 -0.238 0.000 1.073 132 V CA -0.581 61.619 62.300 -0.167 0.000 0.921 132 V CB 2.214 34.026 31.823 -0.019 0.000 1.009 132 V HN 0.483 nan 8.190 nan 0.000 0.426 133 L N 5.131 126.255 121.223 -0.165 0.000 2.325 133 L HA 0.976 5.325 4.340 0.015 0.000 0.278 133 L C 1.194 177.857 176.870 -0.346 0.000 1.023 133 L CA 1.151 55.851 54.840 -0.233 0.000 0.811 133 L CB 1.149 43.183 42.059 -0.041 0.000 1.249 133 L HN 1.252 nan 8.230 nan 0.000 0.431 134 G N 1.202 109.608 108.800 -0.657 0.000 2.258 134 G HA2 -0.162 3.808 3.960 0.015 0.000 0.233 134 G HA3 -0.162 3.808 3.960 0.015 0.000 0.233 134 G C 0.278 174.963 174.900 -0.359 0.000 1.006 134 G CA -0.225 44.413 45.100 -0.769 0.000 0.620 134 G HN 0.470 nan 8.290 nan 0.000 0.511 135 Q N -0.261 119.320 119.800 -0.365 0.000 2.501 135 Q HA 0.587 4.936 4.340 0.015 0.000 0.288 135 Q C -1.297 174.593 176.000 -0.182 0.000 1.051 135 Q CA -0.757 54.805 55.803 -0.403 0.000 0.788 135 Q CB 1.877 29.909 28.738 -1.176 0.000 1.469 135 Q HN 0.289 nan 8.270 nan 0.000 0.416 136 E N 1.660 121.861 120.200 0.001 0.000 2.151 136 E HA 0.241 4.600 4.350 0.015 0.000 0.275 136 E C -1.026 175.702 176.600 0.213 0.000 0.936 136 E CA -0.339 56.121 56.400 0.099 0.000 0.777 136 E CB 1.115 30.893 29.700 0.130 0.000 1.108 136 E HN 0.434 nan 8.360 nan 0.000 0.401 137 Q N 2.472 122.366 119.800 0.157 0.000 2.259 137 Q HA 0.199 4.548 4.340 0.015 0.000 0.249 137 Q C -0.282 175.722 176.000 0.007 0.000 0.914 137 Q CA -0.265 55.601 55.803 0.105 0.000 0.904 137 Q CB 1.079 29.843 28.738 0.043 0.000 1.213 137 Q HN 0.357 nan 8.270 nan 0.000 0.428 138 D N -0.230 120.144 120.400 -0.044 0.000 2.474 138 D HA 0.062 4.711 4.640 0.015 0.000 0.213 138 D C 0.016 176.285 176.300 -0.052 0.000 1.120 138 D CA 0.391 54.360 54.000 -0.051 0.000 0.836 138 D CB 0.747 41.516 40.800 -0.051 0.000 1.019 138 D HN 0.483 nan 8.370 nan 0.000 0.507 139 S N -0.968 114.686 115.700 -0.077 0.000 2.810 139 S HA 0.326 4.805 4.470 0.015 0.000 0.315 139 S C -0.528 174.079 174.600 0.012 0.000 1.138 139 S CA -0.760 57.416 58.200 -0.039 0.000 0.889 139 S CB 1.160 64.313 63.200 -0.079 0.000 1.236 139 S HN -0.023 nan 8.310 nan 0.000 0.548 140 Y N 1.583 121.826 120.300 -0.096 0.000 2.517 140 Y HA 0.447 5.006 4.550 0.015 0.000 0.341 140 Y C 1.349 177.185 175.900 -0.106 0.000 1.247 140 Y CA 0.339 58.387 58.100 -0.088 0.000 1.774 140 Y CB -0.798 37.621 38.460 -0.068 0.000 1.641 140 Y HN 1.203 nan 8.280 nan 0.000 0.457 141 G N 1.994 110.627 108.800 -0.279 0.000 2.218 141 G HA2 -0.147 3.822 3.960 0.015 0.000 0.216 141 G HA3 -0.147 3.822 3.960 0.015 0.000 0.216 141 G C 0.405 175.091 174.900 -0.356 0.000 0.994 141 G CA -0.145 44.772 45.100 -0.305 0.000 0.637 141 G HN 1.168 nan 8.290 nan 0.000 0.505 142 G N -1.177 107.329 108.800 -0.490 0.000 3.003 142 G HA2 0.614 4.583 3.960 0.015 0.000 0.243 142 G HA3 0.614 4.583 3.960 0.015 0.000 0.243 142 G C -0.040 174.342 174.900 -0.864 0.000 1.176 142 G CA 0.374 44.895 45.100 -0.964 0.000 0.812 142 G HN 0.938 nan 8.290 nan 0.000 0.584 143 K N -0.085 119.917 120.400 -0.663 0.000 3.419 143 K HA -0.152 4.177 4.320 0.015 0.000 0.272 143 K C -0.679 175.779 176.600 -0.237 0.000 0.973 143 K CA 0.053 56.134 56.287 -0.344 0.000 0.749 143 K CB -1.227 31.160 32.500 -0.189 0.000 1.403 143 K HN 0.188 nan 8.250 nan 0.000 0.456 144 F N 0.663 120.567 119.950 -0.078 0.000 2.403 144 F HA 0.300 4.836 4.527 0.016 0.000 0.320 144 F C 1.098 176.878 175.800 -0.034 0.000 1.176 144 F CA -0.841 57.117 58.000 -0.071 0.000 1.206 144 F CB 0.479 39.420 39.000 -0.097 0.000 1.235 144 F HN 0.096 nan 8.300 nan 0.000 0.565 145 D N 0.385 120.909 120.400 0.208 0.000 2.686 145 D HA 0.180 4.829 4.640 0.015 0.000 0.249 145 D C 0.774 177.132 176.300 0.096 0.000 1.260 145 D CA -0.486 53.584 54.000 0.117 0.000 0.910 145 D CB 1.203 42.059 40.800 0.093 0.000 1.323 145 D HN 0.546 nan 8.370 nan 0.000 0.561 146 R N 1.903 122.449 120.500 0.076 0.000 2.105 146 R HA -0.147 4.203 4.340 0.015 0.000 0.239 146 R C 1.520 177.849 176.300 0.049 0.000 1.135 146 R CA 1.997 58.129 56.100 0.054 0.000 0.967 146 R CB 0.040 30.367 30.300 0.046 0.000 0.861 146 R HN 0.429 nan 8.270 nan 0.000 0.442 147 S N -0.692 115.044 115.700 0.059 0.000 2.603 147 S HA -0.063 4.417 4.470 0.015 0.000 0.229 147 S C 1.255 175.912 174.600 0.095 0.000 0.972 147 S CA 0.560 58.798 58.200 0.064 0.000 0.935 147 S CB 0.247 63.483 63.200 0.061 0.000 0.769 147 S HN 0.474 nan 8.310 nan 0.000 0.536 148 Q N 1.308 121.176 119.800 0.112 0.000 2.189 148 Q HA 0.212 4.561 4.340 0.015 0.000 0.223 148 Q C 0.087 176.169 176.000 0.136 0.000 0.828 148 Q CA -0.058 55.846 55.803 0.168 0.000 0.967 148 Q CB 0.965 29.840 28.738 0.228 0.000 1.139 148 Q HN 0.695 nan 8.270 nan 0.000 0.497 149 S N 0.183 115.920 115.700 0.062 0.000 2.572 149 S HA 0.156 4.635 4.470 0.015 0.000 0.279 149 S C -0.321 174.269 174.600 -0.017 0.000 1.341 149 S CA -0.611 57.586 58.200 -0.005 0.000 1.043 149 S CB 0.480 63.656 63.200 -0.040 0.000 0.887 149 S HN 0.221 nan 8.310 nan 0.000 0.516 150 F N 3.132 122.932 119.950 -0.250 0.000 2.420 150 F HA 0.561 5.096 4.527 0.014 0.000 0.352 150 F C -0.656 174.934 175.800 -0.351 0.000 1.108 150 F CA -0.748 57.021 58.000 -0.385 0.000 1.162 150 F CB 0.732 39.456 39.000 -0.459 0.000 1.118 150 F HN 0.450 nan 8.300 nan 0.000 0.510 151 V N 6.591 125.872 119.914 -1.055 0.000 2.409 151 V HA 0.893 5.022 4.120 0.015 0.000 0.291 151 V C 0.213 175.649 176.094 -1.097 0.000 1.020 151 V CA 0.158 62.018 62.300 -0.733 0.000 0.848 151 V CB 0.519 32.087 31.823 -0.425 0.000 0.990 151 V HN 1.220 nan 8.190 nan 0.000 0.430 152 G N 4.893 113.319 108.800 -0.623 0.000 2.260 152 G HA2 0.098 4.067 3.960 0.015 0.000 0.250 152 G HA3 0.098 4.067 3.960 0.015 0.000 0.250 152 G C -1.296 173.746 174.900 0.237 0.000 1.340 152 G CA -0.729 44.124 45.100 -0.412 0.000 1.056 152 G HN 0.583 nan 8.290 nan 0.000 0.471 153 E N -0.464 119.993 120.200 0.428 0.000 2.222 153 E HA 0.674 5.033 4.350 0.015 0.000 0.267 153 E C -0.903 176.153 176.600 0.760 0.000 0.884 153 E CA -0.615 56.167 56.400 0.638 0.000 0.764 153 E CB 2.640 32.711 29.700 0.618 0.000 1.169 153 E HN 0.456 nan 8.360 nan 0.000 0.413 154 I N 1.617 122.596 120.570 0.682 0.000 2.545 154 I HA 0.622 4.801 4.170 0.015 0.000 0.292 154 I C 0.135 176.401 176.117 0.248 0.000 1.040 154 I CA -0.551 61.012 61.300 0.439 0.000 1.068 154 I CB 2.168 40.319 38.000 0.252 0.000 1.251 154 I HN 0.621 nan 8.210 nan 0.000 0.424 155 G N 2.058 110.829 108.800 -0.048 0.000 2.687 155 G HA2 0.431 4.401 3.960 0.015 0.000 0.291 155 G HA3 0.431 4.401 3.960 0.015 0.000 0.291 155 G C -1.173 173.092 174.900 -1.058 0.000 1.420 155 G CA -0.469 44.216 45.100 -0.691 0.000 0.796 155 G HN 0.539 nan 8.290 nan 0.000 0.485 156 D N -0.827 118.498 120.400 -1.792 0.000 2.689 156 D HA -0.141 4.508 4.640 0.015 0.000 0.237 156 D C 0.152 176.117 176.300 -0.558 0.000 1.148 156 D CA 0.557 54.020 54.000 -0.895 0.000 0.656 156 D CB -0.517 40.215 40.800 -0.114 0.000 1.050 156 D HN 0.312 nan 8.370 nan 0.000 0.426 157 L N 0.967 121.635 121.223 -0.926 0.000 2.265 157 L HA 0.407 4.756 4.340 0.015 0.000 0.288 157 L C -0.803 175.849 176.870 -0.364 0.000 1.058 157 L CA -0.289 54.396 54.840 -0.259 0.000 0.809 157 L CB 0.015 42.041 42.059 -0.056 0.000 1.179 157 L HN 0.013 nan 8.230 nan 0.000 0.429 158 Y N 5.186 125.498 120.300 0.020 0.000 2.512 158 Y HA 0.624 5.183 4.550 0.014 0.000 0.348 158 Y C 0.038 175.721 175.900 -0.362 0.000 0.990 158 Y CA -0.698 57.230 58.100 -0.286 0.000 1.033 158 Y CB 2.206 40.302 38.460 -0.607 0.000 1.259 158 Y HN 0.561 nan 8.280 nan 0.000 0.461 159 M N 3.330 122.732 119.600 -0.329 0.000 2.271 159 M HA 0.392 4.881 4.480 0.015 0.000 0.285 159 M C -2.100 174.115 176.300 -0.142 0.000 1.059 159 M CA -0.341 54.905 55.300 -0.090 0.000 0.940 159 M CB 1.822 34.461 32.600 0.065 0.000 1.636 159 M HN 0.706 nan 8.290 nan 0.000 0.460 160 W N 2.491 123.916 121.300 0.210 0.000 2.639 160 W HA 0.293 4.962 4.660 0.014 0.000 0.347 160 W C 0.165 176.801 176.519 0.194 0.000 1.067 160 W CA -0.460 56.988 57.345 0.172 0.000 1.218 160 W CB 1.400 30.930 29.460 0.117 0.000 1.393 160 W HN 0.642 nan 8.180 nan 0.000 0.557 161 D N -0.106 120.524 120.400 0.384 0.000 2.538 161 D HA 0.042 4.691 4.640 0.015 0.000 0.234 161 D C 0.139 176.578 176.300 0.231 0.000 1.191 161 D CA 0.049 54.226 54.000 0.295 0.000 0.828 161 D CB -0.157 40.776 40.800 0.222 0.000 0.981 161 D HN 0.168 nan 8.370 nan 0.000 0.490 162 S N -1.892 113.945 115.700 0.228 0.000 2.638 162 S HA 0.554 5.033 4.470 0.015 0.000 0.274 162 S C -0.713 173.896 174.600 0.014 0.000 1.157 162 S CA -0.963 57.289 58.200 0.087 0.000 0.826 162 S CB 1.600 64.827 63.200 0.045 0.000 1.139 162 S HN -0.087 nan 8.310 nan 0.000 0.474 163 V N 2.237 122.104 119.914 -0.078 0.000 2.408 163 V HA 0.317 4.446 4.120 0.015 0.000 0.267 163 V C -0.450 175.532 176.094 -0.187 0.000 1.047 163 V CA -0.524 61.691 62.300 -0.141 0.000 0.937 163 V CB 0.367 32.096 31.823 -0.157 0.000 0.999 163 V HN 0.715 nan 8.190 nan 0.000 0.472 164 L N 9.949 131.009 121.223 -0.272 0.000 2.410 164 L HA 0.355 4.704 4.340 0.015 0.000 0.273 164 L C -1.616 175.053 176.870 -0.334 0.000 1.152 164 L CA -1.264 53.340 54.840 -0.393 0.000 0.855 164 L CB 0.485 42.176 42.059 -0.614 0.000 1.129 164 L HN 0.451 nan 8.230 nan 0.000 0.463 165 P HA 0.141 nan 4.420 nan 0.000 0.272 165 P C -2.271 174.819 177.300 -0.351 0.000 1.230 165 P CA -1.357 61.600 63.100 -0.238 0.000 0.788 165 P CB 0.127 31.719 31.700 -0.181 0.000 0.949 166 P HA -0.229 nan 4.420 nan 0.000 0.216 166 P C 1.246 178.306 177.300 -0.401 0.000 1.154 166 P CA 1.798 64.600 63.100 -0.498 0.000 0.865 166 P CB -0.100 31.523 31.700 -0.128 0.000 0.789 167 E N -0.759 119.295 120.200 -0.244 0.000 2.097 167 E HA -0.204 4.155 4.350 0.015 0.000 0.196 167 E C 1.770 178.230 176.600 -0.233 0.000 1.000 167 E CA 1.361 57.647 56.400 -0.190 0.000 0.804 167 E CB -1.046 28.573 29.700 -0.136 0.000 0.740 167 E HN 0.293 nan 8.360 nan 0.000 0.454 168 N N 0.180 118.701 118.700 -0.297 0.000 2.270 168 N HA -0.058 4.691 4.740 0.015 0.000 0.181 168 N C 1.551 176.825 175.510 -0.393 0.000 1.016 168 N CA 0.689 53.533 53.050 -0.342 0.000 0.870 168 N CB -0.049 38.185 38.487 -0.421 0.000 0.979 168 N HN 0.146 nan 8.380 nan 0.000 0.431 169 I N 0.441 120.716 120.570 -0.491 0.000 2.179 169 I HA -0.191 3.988 4.170 0.015 0.000 0.242 169 I C 1.911 177.866 176.117 -0.270 0.000 1.088 169 I CA 0.842 61.842 61.300 -0.501 0.000 1.357 169 I CB -0.899 36.498 38.000 -1.006 0.000 1.051 169 I HN 0.070 nan 8.210 nan 0.000 0.409 170 L N 0.688 121.761 121.223 -0.250 0.000 2.042 170 L HA -0.189 4.160 4.340 0.015 0.000 0.210 170 L C 2.740 179.571 176.870 -0.065 0.000 1.076 170 L CA 1.603 56.397 54.840 -0.077 0.000 0.749 170 L CB -0.851 41.169 42.059 -0.066 0.000 0.893 170 L HN 0.124 nan 8.230 nan 0.000 0.432 171 S N -0.775 114.852 115.700 -0.122 0.000 2.370 171 S HA -0.236 4.244 4.470 0.015 0.000 0.226 171 S C 2.152 176.686 174.600 -0.110 0.000 1.033 171 S CA 1.212 59.343 58.200 -0.115 0.000 1.011 171 S CB -0.481 62.644 63.200 -0.125 0.000 0.852 171 S HN 0.544 nan 8.310 nan 0.000 0.457 172 A N 0.487 123.250 122.820 -0.095 0.000 1.902 172 A HA -0.118 4.211 4.320 0.015 0.000 0.217 172 A C 1.978 179.467 177.584 -0.158 0.000 1.181 172 A CA 1.611 53.639 52.037 -0.015 0.000 0.623 172 A CB -0.961 18.136 19.000 0.161 0.000 0.818 172 A HN 0.577 nan 8.150 nan 0.000 0.443 173 Y N 0.732 120.743 120.300 -0.482 0.000 2.181 173 Y HA -0.198 4.360 4.550 0.014 0.000 0.288 173 Y C 2.225 177.890 175.900 -0.392 0.000 1.146 173 Y CA 2.176 59.796 58.100 -0.800 0.000 1.164 173 Y CB -0.518 37.675 38.460 -0.446 0.000 0.982 173 Y HN 0.456 nan 8.280 nan 0.000 0.515 174 Q N -0.677 118.907 119.800 -0.360 0.000 2.472 174 Q HA 0.139 4.488 4.340 0.015 0.000 0.208 174 Q C 1.346 177.198 176.000 -0.246 0.000 0.958 174 Q CA 0.686 56.276 55.803 -0.355 0.000 0.932 174 Q CB 0.066 28.682 28.738 -0.204 0.000 1.007 174 Q HN 0.707 nan 8.270 nan 0.000 0.508 175 G N 0.514 109.199 108.800 -0.193 0.000 2.144 175 G HA2 -0.196 3.773 3.960 0.015 0.000 0.218 175 G HA3 -0.196 3.773 3.960 0.015 0.000 0.218 175 G C 0.227 175.086 174.900 -0.068 0.000 0.988 175 G CA 0.266 45.301 45.100 -0.108 0.000 0.659 175 G HN 0.273 nan 8.290 nan 0.000 0.522 176 T N 2.455 116.960 114.554 -0.083 0.000 3.444 176 T HA 0.486 4.846 4.350 0.015 0.000 0.265 176 T C -2.253 172.399 174.700 -0.079 0.000 1.537 176 T CA -0.829 61.232 62.100 -0.065 0.000 1.530 176 T CB 2.029 70.861 68.868 -0.059 0.000 0.958 176 T HN 0.342 nan 8.240 nan 0.000 0.684 177 P HA 0.273 nan 4.420 nan 0.000 0.272 177 P C -0.134 177.140 177.300 -0.044 0.000 1.223 177 P CA -0.675 62.349 63.100 -0.127 0.000 0.784 177 P CB 0.928 32.357 31.700 -0.452 0.000 0.923 178 L N 4.600 125.867 121.223 0.075 0.000 2.461 178 L HA 0.219 4.568 4.340 0.015 0.000 0.272 178 L C -1.813 175.249 176.870 0.321 0.000 1.197 178 L CA -1.145 53.788 54.840 0.156 0.000 0.836 178 L CB -0.960 41.154 42.059 0.093 0.000 1.105 178 L HN 0.315 nan 8.230 nan 0.000 0.477 179 P HA 0.062 nan 4.420 nan 0.000 0.263 179 P C -1.198 176.261 177.300 0.264 0.000 1.175 179 P CA 0.119 63.338 63.100 0.199 0.000 0.761 179 P CB 0.502 32.291 31.700 0.147 0.000 0.794 180 A N 3.131 125.954 122.820 0.006 0.000 2.337 180 A HA 0.416 4.746 4.320 0.015 0.000 0.329 180 A C 0.814 178.339 177.584 -0.099 0.000 1.146 180 A CA -0.526 51.265 52.037 -0.410 0.000 0.800 180 A CB 0.591 18.977 19.000 -1.023 0.000 1.220 180 A HN 0.592 nan 8.150 nan 0.000 0.472 181 N N 1.675 120.364 118.700 -0.017 0.000 2.236 181 N HA 0.072 4.821 4.740 0.015 0.000 0.196 181 N C 0.579 176.133 175.510 0.075 0.000 1.114 181 N CA 0.598 53.690 53.050 0.070 0.000 0.859 181 N CB -0.119 38.443 38.487 0.124 0.000 0.982 181 N HN 0.584 nan 8.380 nan 0.000 0.493 182 I N -1.051 119.551 120.570 0.053 0.000 3.136 182 I HA 0.188 4.367 4.170 0.015 0.000 0.262 182 I C -0.429 175.740 176.117 0.087 0.000 1.132 182 I CA 0.249 61.606 61.300 0.095 0.000 1.450 182 I CB 0.298 38.381 38.000 0.140 0.000 1.315 182 I HN -0.052 nan 8.210 nan 0.000 0.460 183 L N 1.048 122.297 121.223 0.043 0.000 2.438 183 L HA 0.477 4.826 4.340 0.015 0.000 0.270 183 L C -1.239 175.628 176.870 -0.006 0.000 0.972 183 L CA -0.228 54.651 54.840 0.066 0.000 0.831 183 L CB 1.616 43.757 42.059 0.136 0.000 1.273 183 L HN -0.008 nan 8.230 nan 0.000 0.405 184 D N 2.177 122.596 120.400 0.031 0.000 2.696 184 D HA 0.065 4.715 4.640 0.015 0.000 0.251 184 D C 0.337 176.624 176.300 -0.022 0.000 1.188 184 D CA -0.383 53.633 54.000 0.027 0.000 0.876 184 D CB 1.469 42.345 40.800 0.126 0.000 1.334 184 D HN 0.626 nan 8.370 nan 0.000 0.540 185 W N 3.166 124.113 121.300 -0.589 0.000 2.350 185 W HA -0.164 4.506 4.660 0.017 0.000 0.289 185 W C 1.121 177.553 176.519 -0.145 0.000 1.215 185 W CA 0.849 57.933 57.345 -0.436 0.000 1.236 185 W CB 0.484 29.525 29.460 -0.700 0.000 1.130 185 W HN 0.585 nan 8.180 nan 0.000 0.541 186 Q N -0.689 119.165 119.800 0.089 0.000 2.444 186 Q HA 0.085 4.435 4.340 0.015 0.000 0.206 186 Q C 0.436 176.435 176.000 -0.001 0.000 0.948 186 Q CA 0.628 56.466 55.803 0.058 0.000 0.946 186 Q CB 0.278 29.116 28.738 0.166 0.000 1.027 186 Q HN 0.099 nan 8.270 nan 0.000 0.513 187 A N 0.723 123.544 122.820 0.003 0.000 3.474 187 A HA 0.318 4.648 4.320 0.015 0.000 0.251 187 A C -1.313 176.327 177.584 0.094 0.000 1.062 187 A CA -0.537 51.503 52.037 0.005 0.000 0.945 187 A CB 0.191 19.191 19.000 -0.001 0.000 1.296 187 A HN 0.176 nan 8.150 nan 0.000 0.592 188 L N 1.053 122.330 121.223 0.089 0.000 2.275 188 L HA 0.505 4.854 4.340 0.015 0.000 0.288 188 L C -0.169 176.884 176.870 0.304 0.000 1.046 188 L CA -0.207 54.733 54.840 0.167 0.000 0.805 188 L CB 1.019 43.086 42.059 0.013 0.000 1.193 188 L HN 0.470 nan 8.230 nan 0.000 0.426 189 N N 4.354 123.149 118.700 0.158 0.000 2.420 189 N HA 0.286 5.036 4.740 0.015 0.000 0.249 189 N C -1.486 174.013 175.510 -0.018 0.000 1.033 189 N CA -0.101 52.831 53.050 -0.196 0.000 0.944 189 N CB 0.217 38.411 38.487 -0.489 0.000 1.113 189 N HN 0.492 nan 8.380 nan 0.000 0.502 190 Y N -0.194 120.060 120.300 -0.076 0.000 2.581 190 Y HA 0.665 5.224 4.550 0.016 0.000 0.345 190 Y C -0.928 174.926 175.900 -0.076 0.000 1.036 190 Y CA -1.152 56.925 58.100 -0.039 0.000 1.042 190 Y CB 1.279 39.785 38.460 0.076 0.000 1.289 190 Y HN 0.219 nan 8.280 nan 0.000 0.471 191 E N 2.584 122.825 120.200 0.067 0.000 2.220 191 E HA 0.420 4.779 4.350 0.015 0.000 0.256 191 E C -1.305 175.276 176.600 -0.032 0.000 0.881 191 E CA -0.578 55.807 56.400 -0.026 0.000 0.766 191 E CB 2.198 31.852 29.700 -0.076 0.000 1.187 191 E HN 0.602 nan 8.360 nan 0.000 0.419 192 I N 3.610 124.186 120.570 0.009 0.000 2.471 192 I HA 0.164 4.343 4.170 0.015 0.000 0.286 192 I C 0.107 176.124 176.117 -0.166 0.000 1.079 192 I CA -0.082 61.150 61.300 -0.113 0.000 1.398 192 I CB 0.288 38.272 38.000 -0.026 0.000 1.403 192 I HN 0.222 nan 8.210 nan 0.000 0.530 193 R N 5.011 125.330 120.500 -0.302 0.000 2.476 193 R HA 0.582 4.931 4.340 0.015 0.000 0.305 193 R C 0.219 176.434 176.300 -0.141 0.000 0.965 193 R CA -0.233 55.703 56.100 -0.273 0.000 0.867 193 R CB 1.470 31.449 30.300 -0.535 0.000 1.176 193 R HN 0.910 nan 8.270 nan 0.000 0.447 194 G N 2.292 111.081 108.800 -0.018 0.000 2.525 194 G HA2 -0.362 3.608 3.960 0.015 0.000 0.248 194 G HA3 -0.362 3.608 3.960 0.015 0.000 0.248 194 G C -1.043 173.925 174.900 0.114 0.000 1.238 194 G CA -0.159 44.980 45.100 0.065 0.000 0.926 194 G HN 0.526 nan 8.290 nan 0.000 0.574 195 Y N 1.514 121.806 120.300 -0.014 0.000 2.627 195 Y HA 0.541 5.100 4.550 0.016 0.000 0.347 195 Y C 0.315 176.179 175.900 -0.060 0.000 1.099 195 Y CA -0.856 57.229 58.100 -0.024 0.000 1.408 195 Y CB -0.034 38.425 38.460 -0.001 0.000 1.247 195 Y HN 0.582 nan 8.280 nan 0.000 0.506 196 V N 7.221 127.042 119.914 -0.154 0.000 2.623 196 V HA 0.416 4.545 4.120 0.015 0.000 0.304 196 V C -0.580 175.361 176.094 -0.255 0.000 1.054 196 V CA -0.981 61.084 62.300 -0.393 0.000 0.882 196 V CB 1.982 33.495 31.823 -0.516 0.000 1.002 196 V HN 0.316 nan 8.190 nan 0.000 0.424 197 I N 4.959 125.363 120.570 -0.276 0.000 2.474 197 I HA 0.514 4.693 4.170 0.015 0.000 0.294 197 I C -0.097 175.996 176.117 -0.041 0.000 1.005 197 I CA -0.757 60.476 61.300 -0.112 0.000 1.113 197 I CB 2.070 40.005 38.000 -0.109 0.000 1.289 197 I HN 0.487 nan 8.210 nan 0.000 0.436 198 I N 6.152 126.727 120.570 0.008 0.000 2.325 198 I HA 0.256 4.435 4.170 0.015 0.000 0.291 198 I C 0.269 176.382 176.117 -0.006 0.000 1.019 198 I CA -0.338 60.958 61.300 -0.008 0.000 1.302 198 I CB 0.453 38.426 38.000 -0.044 0.000 1.401 198 I HN 0.316 nan 8.210 nan 0.000 0.485 199 K N 6.794 127.198 120.400 0.007 0.000 2.395 199 K HA 0.578 4.907 4.320 0.015 0.000 0.247 199 K C -2.614 173.997 176.600 0.019 0.000 0.973 199 K CA -2.387 53.915 56.287 0.025 0.000 0.828 199 K CB 1.636 34.171 32.500 0.058 0.000 1.272 199 K HN 0.057 nan 8.250 nan 0.000 0.439 200 P HA -0.002 nan 4.420 nan 0.000 0.267 200 P C -0.432 176.856 177.300 -0.021 0.000 1.200 200 P CA -0.453 62.643 63.100 -0.006 0.000 0.772 200 P CB 0.345 32.044 31.700 -0.002 0.000 0.855 201 L N 5.071 126.236 121.223 -0.096 0.000 2.315 201 L HA 0.140 4.489 4.340 0.015 0.000 0.283 201 L C 0.701 177.415 176.870 -0.260 0.000 1.089 201 L CA 0.284 54.956 54.840 -0.281 0.000 0.833 201 L CB 0.160 41.987 42.059 -0.386 0.000 1.170 201 L HN 0.261 nan 8.230 nan 0.000 0.442 202 V N 3.209 122.996 119.914 -0.212 0.000 3.605 202 V HA 0.147 4.276 4.120 0.015 0.000 0.284 202 V C 0.865 176.974 176.094 0.025 0.000 1.386 202 V CA 0.258 62.535 62.300 -0.037 0.000 1.053 202 V CB -0.295 31.585 31.823 0.095 0.000 0.857 202 V HN 0.915 nan 8.190 nan 0.000 0.436 203 W N -0.869 120.445 121.300 0.023 0.000 3.127 203 W HA 0.552 5.222 4.660 0.017 0.000 0.344 203 W C 0.482 176.956 176.519 -0.075 0.000 1.151 203 W CA -0.394 56.921 57.345 -0.051 0.000 1.765 203 W CB -0.605 28.768 29.460 -0.146 0.000 1.085 203 W HN 0.095 nan 8.180 nan 0.000 0.596 204 V N 0.000 119.811 119.914 -0.172 0.000 2.409 204 V HA 0.000 4.129 4.120 0.015 0.000 0.244 204 V CA 0.000 62.222 62.300 -0.130 0.000 1.235 204 V CB 0.000 31.674 31.823 -0.248 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556